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⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Au",
"Br",
"Tc"
] | 4 |
A2BC
|
AuBr2Tc
|
Tc Au Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.38211519,
0,
0
],
[
0,
3.35578787,
0.01064237
],
[
0,
-0.45035434,
5.93452235
]
] |
agm004274772
|
[
[
2.191057595,
2.1790751475,
4.45887354
],
[
2.191057595,
0.7263583825,
1.48629118
],
[
0,
0.18513990771511868,
0.0883892902549108
],
[
0,
1.2675768572848813,
2.884193069745089
]
] |
[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Au",
"Tc",
"Br",
"Br"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.2477984,
0,
0
],
[
0,
2.5190966,
-0.00986781
],
[
0,
-0.00986755,
2.431833
]
] | -14.164949 | -14.164949 |
[
-0.007,
2.049,
0.014,
0.014
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00069485,
0.00281109
],
[
0,
0.00069485,
-0.00281109
]
] | 2.332923 |
[
9.512,
11.056,
4.836,
4.836
] | 3.498173 |
pbe
| true |
4953a9152e53256797437726c13d018c_10_Tc1Au1Br2
| 10 |
[
"Cu",
"Li",
"Zr"
] | 4 |
A2BC
|
CuLiZr2
|
Li Zr2 Cu
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27580899,
0,
0
],
[
0,
3.27580899,
0
],
[
0,
0,
6.88600147
]
] |
agm004274773
|
[
[
0,
0,
3.6151996623604368
],
[
1.637904495,
1.637904495,
4.843351834802155
],
[
0,
0,
6.796041369595626
],
[
1.637904495,
1.637904495,
1.960410877101797
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Li",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.2761853,
0,
0
],
[
0,
-2.2761853,
0
],
[
0,
0,
-1.8326845
]
] | -23.051627 | -23.051628 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00184691
],
[
0,
0,
0.00263561
],
[
0,
0,
-0.00039308
],
[
0,
0,
-0.00408944
]
] | 0 |
[
15.33,
2.358,
9.949,
9.992
] | 2.942633 |
pbe
| true |
34fae2628f37f4eeb57b35c0d0b455aa_99_Li1Zr2Cu1
| 99 |
[
"In",
"Sc",
"Tc"
] | 4 |
A2BC
|
In2ScTc
|
Sc In2 Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.65413599,
0,
0
],
[
0,
3.44751652,
-0.214661
],
[
0,
0.30439046,
4.89267178
]
] |
agm004274774
|
[
[
0,
0.7165995017050188,
4.562847258693419
],
[
2.327067995,
0.5259631548765874,
1.5035118824561868
],
[
0,
2.29405528224861,
2.10447364240975
],
[
2.327067995,
2.3956329942136887,
3.738855215367361
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"In",
"In",
"Sc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
5.6966953,
0,
0
],
[
0,
6.3311324,
-0.0128057
],
[
0,
-0.01280569,
5.9959855
]
] | -22.128989 | -22.128988 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00002389,
0.00292793
],
[
0,
0.00081268,
0.0000065
],
[
0,
-0.00035995,
0.0017513
],
[
0,
-0.00042885,
-0.00468574
]
] | 0.000006 |
[
11.546,
11.536,
9.542,
11.298
] | 3.493594 |
pbe
| true |
382d662960f814f17ded9e6eee96d5e6_25_Sc1In2Tc1
| 6 |
[
"Ba",
"Ir",
"Ta"
] | 3 |
ABC
|
BaIrTa
|
Ba Ta Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.8356206,
0,
0
],
[
2.4178103,
4.18777028,
0
],
[
2.4178103,
1.39592343,
3.94826768
]
] |
agm004274775
|
[
[
2.4178103,
1.3959234274999999,
0.98706692
],
[
4.8356206,
2.7918468549999997,
1.97413384
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ir",
"Ba",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.0431457,
0,
0
],
[
0,
3.0431457,
0
],
[
0,
0,
3.0431457
]
] | -19.840177 | -19.840178 |
[
-0.027,
0.08,
0.65
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.027198 |
[
8.188,
8.261,
8.567
] | 4.203404 |
pbe
| true |
30b112e813cebb9cacfb489fed277a07_216_Ba1Ta1Ir1
| 216 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.40355541,
0,
0
],
[
0,
3.48765456,
-0.00368978
],
[
0,
0.86151851,
5.5312738
]
] |
agm004274777
|
[
[
0,
0.3400604521714984,
0.2032312872259168
],
[
2.201777705,
1.3149520106491281,
1.1454442855426348
],
[
0,
1.5767722976157155,
2.8685973441208255
],
[
2.201777705,
3.2919748183022977,
4.074103168460259
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.9864025,
0,
0
],
[
0,
4.4152155,
0.01131798
],
[
0,
0.01131781,
4.7658415
]
] | -30.760681 | -30.760681 |
[
0,
0,
0,
0
] |
[
[
0,
-0.01890473,
-0.0168281
],
[
0,
0.01179242,
0.01497121
],
[
0,
0.00197226,
-0.00144152
],
[
0,
0.00514005,
0.00329841
]
] | -0.000004 |
[
10.521,
10.599,
3.484,
9.304
] | 3.413418 |
pbe
| true |
7182ece5c902e5b9e291f75697c217f7_6_Y1Te1Mo2
| 6 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
AsTcTe2
|
Tc Te2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.91650751,
-0.00235004,
-0.00399765
],
[
-1.71210712,
4.6069753,
0.00711072
],
[
1.4922941,
2.37020967,
4.03196622
]
] |
agm004274778
|
[
[
-0.10990650999999996,
3.488592485,
2.01953847
],
[
0,
0,
0
],
[
3.2044008049999997,
1.183929815,
2.0139842850000003
],
[
1.602200195,
2.3023126300000003,
0.001556535
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"As",
"Te",
"Te",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.1758636,
0.10261691,
0.17456198
],
[
0.10261814,
1.3865502,
0.22362526
],
[
0.17456406,
0.22362526,
1.6355001
]
] | -19.314913 | -19.314913 |
[
-0.018,
-0.004,
-0.004,
0.924
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.99201 |
[
2.697,
3.365,
3.365,
11.23
] | 3.611648 |
pbe
| true |
646a7d64144283cc721ae75fc39f8b1d_139_Tc1Te2As1
| 12 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTe2Y
|
Y Te2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.10048126,
0,
0
],
[
2.55024063,
4.41714634,
0
],
[
2.55024063,
1.47238211,
4.16452551
]
] |
agm004274779
|
[
[
5.10048126,
2.944764225,
2.082262755
],
[
0,
0,
0
],
[
2.55024063,
1.4723821125,
1.0411313775
],
[
7.65072189,
4.4171463375,
3.1233941324999996
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Te",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.234621,
0,
0
],
[
0,
2.234621,
0
],
[
0,
0,
2.234621
]
] | -22.402047 | -22.402046 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000012 |
[
10.38,
3.381,
3.293,
9.216
] | 3.501551 |
pbe
| true |
4a3b23edd285b833f9fa3fa7008f30fa_216_Y1Te2Mo1
| 216 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
AsTcTe2
|
Tc Te2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.89189137,
0,
0
],
[
2.44594568,
4.2365022,
0
],
[
2.44594568,
1.4121674,
3.99421258
]
] |
agm004274780
|
[
[
4.891891364999999,
2.8243348,
1.99710629
],
[
0,
0,
0
],
[
2.4459456824999997,
1.4121674,
0.998553145
],
[
7.3378370475,
4.2365022,
2.9956594350000003
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"As",
"Te",
"Te",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.5715957,
0,
0
],
[
0,
1.5715957,
0
],
[
0,
0,
1.5715957
]
] | -18.544958 | -18.544958 |
[
0,
0,
0,
-0.004
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.003605 |
[
2.651,
3.337,
3.27,
11.131
] | 2.757407 |
pbe
| true |
646a7d64144283cc721ae75fc39f8b1d_216_Tc1Te2As1
| 216 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTe2Y
|
Y Te2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.66690033,
0.15954642,
0.09413861
],
[
10.04221286,
3.60030255,
0.09413861
],
[
10.04221286,
1.82321683,
3.10594928
]
] |
agm004274781
|
[
[
23.041720138550517,
4.1833460927683355,
2.46833729909988
],
[
0.7585758635942235,
0.137723457969006,
0.081262209897855
],
[
7.237264928294962,
1.313963704882348,
0.77528981597559
],
[
15.089428144560296,
2.73956544438031,
1.616450425026675
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Te",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.2009068,
0.03634319,
0.0214439
],
[
0.03634319,
2.007328,
0.00389325
],
[
0.0214439,
0.00389325,
2.0030267
]
] | -24.085679 | -24.08568 |
[
0.23,
-0.005,
0.005,
0.016
] |
[
[
0.0113855,
0.0020671,
0.00121967
],
[
0.00118255,
0.0002147,
0.00012668
],
[
-0.00723147,
-0.00131291,
-0.00077467
],
[
-0.00533658,
-0.00096888,
-0.00057168
]
] | 0.299932 |
[
10.433,
3.402,
3.333,
9.177
] | 5.696571 |
pbe
| true |
1b67383dad4619f3d1f61f70e9b658a3_160_Y1Te2Mo1
| 160 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTe2Y
|
Y Te2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.75474484,
0,
0
],
[
0,
3.75474484,
0
],
[
0,
0,
7.29028647
]
] |
agm004274782
|
[
[
1.87737242,
1.87737242,
5.496105852517309
],
[
0,
0,
6.722610744423057
],
[
1.87737242,
1.87737242,
2.3465078113428834
],
[
0,
0,
3.6604917667167496
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Te",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.9817759,
0,
0
],
[
0,
1.9817759,
0
],
[
0,
0,
2.1453006
]
] | -25.112006 | -25.112005 |
[
0.002,
0,
0,
0
] |
[
[
0,
0,
-0.00042427
],
[
0,
0,
0.00107809
],
[
0,
0,
0.00082396
],
[
0,
0,
-0.00147778
]
] | 0.002078 |
[
10.354,
3.353,
3.5,
9.266
] | 3.06605 |
pbe
| true |
34f3ba5961aad47d9ed2409965913ee2_99_Y1Te2Mo1
| 99 |
[
"Ca",
"Ir",
"W"
] | 4 |
A2BC
|
CaIrW2
|
Ca Ir W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.87243014,
0,
0
],
[
0,
4.87243014,
0
],
[
0,
0,
2.88933943
]
] |
agm004274783
|
[
[
2.43621507,
0,
1.444669715
],
[
0,
2.43621507,
1.444669715
],
[
0,
0,
0
],
[
2.43621507,
2.43621507,
0
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ca",
"Ir",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.97242,
0,
0
],
[
0,
3.97242,
0
],
[
0,
0,
4.287053
]
] | -33.329378 | -33.329376 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 |
[
8.586,
8.205,
9.987,
9.987
] | 4.232904 |
pbe
| true |
252807e36c6f3b8ea94a5c4191404ed2_123_Ca1Ir1W2
| 123 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.54774699,
0.00169952,
-0.00565743
],
[
4.26912333,
3.54289225,
-0.00565743
],
[
1.29255146,
0.46670345,
5.63359666
]
] |
agm004274784
|
[
[
9.530355726917284,
3.4411395253825057,
0.2851923627993454
],
[
5.841225483082718,
2.1090998546174946,
2.5146336772006546
],
[
8.332066335,
3.0084714150000003,
4.216711350000001
],
[
2.777355445,
1.002823805,
1.4055704500000001
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.9393162,
0.03236835,
-0.05590023
],
[
0.03236835,
0.8613582,
-0.02018398
],
[
-0.05590056,
-0.0201841,
0.80685586
]
] | -18.078549 | -18.078548 |
[
0,
0,
0,
0
] |
[
[
-0.00292192,
-0.00105502,
-0.00171775
],
[
0.00292192,
0.00105502,
0.00171775
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000008 |
[
3.358,
3.358,
4.817,
9.765
] | 2.433185 |
pbe
| true |
03b4ca820041add1870b20e47fbe2313_12_Zr1Te2Br1
| 12 |
[
"Cr",
"Y"
] | 4 |
AB
|
CrY
|
Y2 Cr2
| 2 |
[
1,
1,
1
] | 3 |
[
[
3.12837661,
0,
0
],
[
0,
3.12837661,
0
],
[
0,
0,
8.4365736
]
] |
agm004274788
|
[
[
0.7820941525,
0.7820941525,
0.4989498458839439
],
[
2.3462824575,
2.3462824575,
7.937623838481792
],
[
0.7820941525,
0.7820941525,
5.818097716083743
],
[
2.3462824575,
2.3462824575,
2.618475883916256
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Cr",
"Cr",
"Y",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.5
] |
[
[
1.9769773,
0,
0
],
[
0,
1.9769773,
0
],
[
0,
0,
1.8646154
]
] | -30.764427 | -30.764427 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.01582606
],
[
0,
0,
-0.01582606
],
[
0,
0,
-0.00231618
],
[
0,
0,
0.00231618
]
] | 0.000089 |
[
10.844,
10.844,
9.257,
9.257
] | 6.905933 |
pbe
| true |
99b82e55f0b494ad2922a09f6addfba8_129_Y2Cr2
| 129 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.35011399,
0,
0
],
[
0,
3.35011399,
0
],
[
0,
0,
10.87942397
]
] |
agm004274789
|
[
[
0,
0,
0.0226028736515926
],
[
1.675056995,
1.675056995,
3.629911865611002
],
[
1.675056995,
1.675056995,
7.204594444232538
],
[
0,
0,
5.462026771504866
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.7018515,
0,
0
],
[
0,
0.7018515,
0
],
[
0,
0,
0.95914
]
] | -18.581426 | -18.581427 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00453945
],
[
0,
0,
0.00475931
],
[
0,
0,
-0.00579103
],
[
0,
0,
-0.00350773
]
] | 0.000085 |
[
3.204,
3.425,
4.876,
9.907
] | 4.182037 |
pbe
| true |
57beab603b9672a3825940a9333fb177_99_Zr1Te2Br1
| 99 |
[
"As",
"Mo",
"Re"
] | 3 |
ABC
|
AsMoRe
|
Re Mo As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.21918995,
0,
0
],
[
2.10959497,
3.65392568,
0
],
[
2.10959497,
1.21797523,
3.44495417
]
] |
agm004274790
|
[
[
6.328784917499999,
3.6539256824999997,
2.5837156275
],
[
4.219189945,
2.435950455,
1.722477085
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
9.118724,
0,
0
],
[
0,
9.118724,
0
],
[
0,
0,
9.118724
]
] | -27.399624 | -27.399624 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000029 |
[
11.59,
10.667,
2.764
] | 1.70442 |
pbe
| true |
0001505998c3b9d5a4d78e0fd0c01070_216_Re1Mo1As1
| 216 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMo2Re
|
Re Mo2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.48945062,
0,
0
],
[
0,
4.48945062,
0
],
[
0,
0,
3.06677837
]
] |
agm004274792
|
[
[
2.24472531,
0,
1.533389185
],
[
0,
0,
0
],
[
2.24472531,
2.24472531,
0
],
[
0,
2.24472531,
1.533389185
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
11.800166,
0,
0
],
[
0,
11.800166,
0
],
[
0,
0,
11.409913
]
] | -37.889794 | -37.889793 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000004 |
[
11.304,
10.72,
10.72,
2.789
] | 3.820132 |
pbe
| true |
d47effee3d4e2f061b2f62dcfc2b9497_123_Re1Mo2As1
| 123 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMo2Re
|
Re Mo2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.98722985,
-0.04152863,
0.01398718
],
[
-1.82120492,
4.6429946,
0.01398718
],
[
0.47636616,
0.69234536,
2.71501981
]
] |
agm004274793
|
[
[
2.731798005,
0.32540836500000003,
1.364503495
],
[
0,
0,
0
],
[
1.5830124650000001,
2.300732985,
0.01398718
],
[
-0.67241938,
2.66766998,
1.364503495
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.842938,
-0.4337387,
-0.22556438
],
[
-0.4337387,
10.51098,
-0.3278328
],
[
-0.22556484,
-0.32783347,
10.3398
]
] | -37.517829 | -37.51783 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000939 |
[
11.312,
10.704,
10.704,
2.774
] | 3.300472 |
pbe
| true |
59213f06e2d36d5f550fa4cc22a5b44c_12_Re1Mo2As1
| 12 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMo2Re
|
Re Mo2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.14260118,
0,
0
],
[
0,
4.63756485,
0
],
[
0,
0,
4.23472702
]
] |
agm004274794
|
[
[
1.57130059,
0,
2.11736351
],
[
0,
0,
0
],
[
1.57130059,
2.318782425,
0
],
[
0,
2.318782425,
2.11736351
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.79117,
0,
0
],
[
0,
9.927936,
0
],
[
0,
0,
11.559348
]
] | -37.875883 | -37.87588 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 |
[
11.332,
10.752,
10.721,
2.776
] | 2.318021 |
pbe
| true |
d47effee3d4e2f061b2f62dcfc2b9497_47_Re1Mo2As1
| 47 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
As2MoRe
|
Re Mo As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.49237234,
0,
0
],
[
2.24618617,
3.89050857,
0
],
[
2.24618617,
1.29683619,
3.66800666
]
] |
agm004274795
|
[
[
6.738558510000001,
3.89050857,
2.751004995
],
[
4.49237234,
2.59367238,
1.83400333
],
[
0,
0,
0
],
[
2.24618617,
1.29683619,
0.917001665
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As",
"As"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
7.7663045,
0,
0
],
[
0,
7.7663045,
0
],
[
0,
0,
7.7663045
]
] | -30.323555 | -30.323555 |
[
0.001,
0.001,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.002028 |
[
11.235,
10.642,
2.705,
2.726
] | 4.901084 |
pbe
| true |
1b0adb8f6c03ab4207430583138e2b23_216_Re1Mo1As2
| 216 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMo2Re
|
Re Mo2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.43326849,
0,
0
],
[
0,
3.73376975,
0
],
[
0,
0,
3.73376975
]
] |
agm004274796
|
[
[
2.216634245,
1.866884875,
0
],
[
0,
0,
0
],
[
0,
1.866884875,
1.866884875
],
[
2.216634245,
0,
1.866884875
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
9.744666,
0,
0
],
[
0,
10.754144,
0
],
[
0,
0,
10.754144
]
] | -37.12785 | -37.12785 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000004 |
[
11.327,
10.746,
10.746,
2.776
] | 3.876646 |
pbe
| true |
4eb400a207aef5d305a6fd38de9a5a39_123_Re1Mo2As1
| 123 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMo2Re
|
Re Mo2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.79183419,
0.01347611,
0
],
[
-0.95735309,
2.62259315,
0
],
[
0,
0,
8.55986624
]
] |
agm004274797
|
[
[
0.9172405499999999,
1.31803463,
2.13996656
],
[
0,
0,
8.54560832760002
],
[
0,
0,
4.29419103239998
],
[
0.9172405499999999,
1.31803463,
6.41989968
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
11.271029,
0.02581108,
0
],
[
0.02581108,
11.290156,
0
],
[
0,
0,
11.160559
]
] | -37.581493 | -37.581493 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
-0.02262364
],
[
0,
0,
0.02262364
],
[
0,
0,
0
]
] | 0.000003 |
[
11.239,
10.698,
10.698,
2.787
] | 4.773161 |
pbe
| true |
7e0c8d76b221d63f4dd3dc8653c66e0e_65_Re1Mo2As1
| 65 |
[
"Fe",
"Ni",
"Tl"
] | 3 |
ABC
|
FeNiTl
|
Tl Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.58873038,
-0.00059646,
0.00064904
],
[
4.76865777,
2.91363629,
-0.00757276
],
[
0.82007225,
0.23742922,
2.9045557
]
] |
agm004274798
|
[
[
10.10072105717783,
2.8410341207112455,
0.0714296938190666
],
[
4.222934394002027,
1.1920724500579631,
1.8657557687364272
],
[
7.211193107020865,
2.030402311605083,
0.953522826490063
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Ni",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-1.754404,
0.0718483,
-0.0781819
],
[
0.0718483,
-1.7945216,
0.15803324
],
[
-0.0781819,
0.15803324,
-1.8212551
]
] | -15.43197 | -15.43197 |
[
2.827,
0.597,
-0.026
] |
[
[
0.00357385,
0.00100261,
-0.001091
],
[
0.0014343,
0.00040238,
-0.00043785
],
[
-0.00500815,
-0.00140499,
0.00152885
]
] | 3.355786 |
[
12.579,
14.509,
11.343
] | 2.355113 |
pbe
| true |
5407fff06c2c6d5da3ef01fcb51b6eae_107_Tl1Fe1Ni1
| 42 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMo2Re
|
Re Mo2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.86964236,
0.00326558,
0
],
[
-2.17283015,
4.35800832,
0
],
[
0,
0,
2.92065825
]
] |
agm004274799
|
[
[
2.43482118,
0.00163279,
1.460329125
],
[
0,
0,
0
],
[
1.3484061050000002,
2.18063695,
0
],
[
-1.086415075,
2.17900416,
1.460329125
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.811037,
0.51489335,
0
],
[
0.51489335,
11.325334,
0
],
[
0,
0,
10.311555
]
] | -37.780873 | -37.780872 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000124 |
[
11.326,
10.744,
10.744,
2.793
] | 3.154537 |
pbe
| true |
d47effee3d4e2f061b2f62dcfc2b9497_65_Re1Mo2As1
| 65 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMo2Re
|
Re Mo2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.39252022,
0,
0
],
[
0,
2.88782983,
0.00677025
],
[
0,
1.28263297,
4.9337315
]
] |
agm004274800
|
[
[
0,
2.408401148426436,
2.4253781622919104
],
[
0,
1.3944855645828345,
4.8879750299046485
],
[
2.19626011,
1.1101483954976408,
1.3282035604345952
],
[
2.19626011,
2.625292090371387,
3.7029273724365503
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.522371,
0,
0
],
[
0,
9.675423,
-0.01992712
],
[
0,
-0.01992989,
10.847798
]
] | -38.148831 | -38.14883 |
[
0,
0,
0,
0
] |
[
[
0,
0.01238298,
0.00576888
],
[
0,
-0.00400044,
-0.01423734
],
[
0,
-0.00520351,
0.00613564
],
[
0,
-0.00317904,
0.00233283
]
] | -0 |
[
11.384,
10.666,
10.695,
2.833
] | 2.807175 |
pbe
| true |
d47effee3d4e2f061b2f62dcfc2b9497_6_Re1Mo2As1
| 6 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMo2Re
|
Re Mo2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.4286653,
0,
0
],
[
2.21433265,
3.83533666,
0
],
[
2.21433265,
1.27844555,
3.61599008
]
] |
agm004274801
|
[
[
6.642997949999999,
3.8353366575,
2.71199256
],
[
0,
0,
0
],
[
2.21433265,
1.2784455525,
0.90399752
],
[
4.4286653,
2.556891105,
1.80799504
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.893376,
0,
0
],
[
0,
10.893376,
0
],
[
0,
0,
10.893376
]
] | -37.500133 | -37.500134 |
[
0.001,
0.032,
0,
0.002
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.040878 |
[
11.331,
10.758,
10.771,
2.74
] | 5.486921 |
pbe
| true |
4eb400a207aef5d305a6fd38de9a5a39_216_Re1Mo2As1
| 216 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMo2Re
|
Re Mo2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.79188615,
0.00579387,
0.00340787
],
[
8.31236218,
2.86390129,
0.00340787
],
[
8.31236218,
1.39462109,
2.50139445
]
] |
agm004274802
|
[
[
12.694044503175048,
2.12976550243845,
1.2526977884265946
],
[
0.046073452369792295,
0.0077300539958625,
0.0045467078577186995
],
[
6.306130737768511,
1.0580221060204125,
0.6223135602491159
],
[
19.07866707168665,
3.200956712545275,
1.8827572284665706
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.880015,
0.07556868,
0.04444842
],
[
0.07556868,
10.442282,
0.00745741
],
[
0.04444842,
0.00745741,
10.43399
]
] | -37.632694 | -37.632694 |
[
0,
0,
0,
0
] |
[
[
-0.0270672,
-0.00454125,
-0.0026711
],
[
0.00089739,
0.00015056,
0.00008856
],
[
0.02340821,
0.00392735,
0.00231001
],
[
0.00276159,
0.00046333,
0.00027252
]
] | -0.000036 |
[
11.288,
10.674,
10.733,
2.772
] | 4.459268 |
pbe
| true |
7a7ec763191effa9f70032d947745f2a_160_Re1Mo2As1
| 160 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMo2Re
|
Re Mo2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.94624071,
0,
0
],
[
0,
4.14638092,
0
],
[
0,
0,
5.11246871
]
] |
agm004274803
|
[
[
0,
0,
2.517959755753211
],
[
0,
0,
5.046483149978459
],
[
1.473120355,
2.07319046,
1.3455377052390636
],
[
1.473120355,
2.07319046,
3.871191112904579
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
9.212187,
0,
0
],
[
0,
9.649899,
0
],
[
0,
0,
10.814865
]
] | -37.988513 | -37.988514 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00160392
],
[
0,
0,
0.00373243
],
[
0,
0,
-0.01214819
],
[
0,
0,
0.00681184
]
] | -0.000002 |
[
11.318,
10.743,
10.753,
2.798
] | 3.846006 |
pbe
| true |
d47effee3d4e2f061b2f62dcfc2b9497_25_Re1Mo2As1
| 25 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMo2Re
|
Re Mo2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.76963606,
-0.00365631,
0
],
[
-0.98718799,
2.58773205,
0
],
[
0,
0,
8.90541883
]
] |
agm004274804
|
[
[
0,
0,
4.3715781106704865
],
[
0,
0,
0.024144905857025802
],
[
0.8912240349999999,
1.29203787,
2.2449632925787912
],
[
0.8912240349999999,
1.29203787,
6.717441935893697
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.622726,
0.03264693,
0
],
[
0.03264693,
10.647536,
0
],
[
0,
0,
10.658661
]
] | -37.364299 | -37.3643 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.02718389
],
[
0,
0,
-0.01723635
],
[
0,
0,
-0.00824019
],
[
0,
0,
-0.00170734
]
] | 0 |
[
11.239,
10.684,
10.745,
2.736
] | 3.695336 |
pbe
| true |
9a804ab13f10671a5c5079257e10c873_35_Re1Mo2As1
| 35 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
As2MoRe
|
Re Mo As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.0472236,
-0.00763782,
-0.00013392
],
[
1.49060325,
4.82209771,
0.00013392
],
[
-2.44184695,
-3.53035586,
2.65490021
]
] |
agm004274805
|
[
[
1.1588348624999998,
1.8494858975000004,
1.327517065
],
[
2.9371450374999997,
-0.5653818674999997,
1.327383145
],
[
0.031721666632737004,
0.023359855675477804,
4.3604296749710756e-24
],
[
0.795344808367263,
-1.1464857706754774,
2.65490021
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As",
"As"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
7.52789,
0.65632033,
-0.40911743
],
[
0.65632033,
7.119949,
0.5555479
],
[
-0.40911743,
0.5555479,
7.3616214
]
] | -30.574644 | -30.574644 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00715797,
-0.00527114,
0
],
[
0.00715797,
0.00527114,
0
]
] | 0.000031 |
[
11.28,
10.599,
2.79,
2.79
] | 3.403632 |
pbe
| true |
13708c67ea545d4c04f95c0fc784573c_71_Re1Mo1As2
| 71 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
As2MoRe
|
Re Mo As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.81218241,
0.00233468,
0
],
[
-1.14861074,
2.56691814,
0
],
[
0,
0,
9.93817946
]
] |
agm004274806
|
[
[
0.831785835,
1.28462641,
7.331823919467493
],
[
0,
0,
5.109700757762373
],
[
0,
0,
9.43519607295046
],
[
0.831785835,
1.28462641,
2.9687279992014703
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As",
"As"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.9980145,
-0.14056781,
0
],
[
-0.14056781,
6.8719354,
0
],
[
0,
0,
7.4317794
]
] | -31.474231 | -31.474232 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.0189622
],
[
0,
0,
-0.02574715
],
[
0,
0,
0.00331373
],
[
0,
0,
0.00347122
]
] | -0.000001 |
[
11.253,
10.678,
2.71,
2.713
] | 2.678881 |
pbe
| true |
8f5325ac9e5cf9496994477e561b1792_35_Re1Mo1As2
| 35 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
As2MoRe
|
Re Mo As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.92941171,
0,
0
],
[
0,
3.95640787,
0
],
[
0,
0,
5.41373927
]
] |
agm004274807
|
[
[
1.464705855,
1.978203935,
4.23332496097435
],
[
0,
0,
2.5513468732202167
],
[
0,
0,
5.176879677366846
],
[
1.464705855,
1.978203935,
1.5727966634385868
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As",
"As"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
7.4271197,
0,
0
],
[
0,
7.0215282,
0
],
[
0,
0,
7.3104587
]
] | -31.924223 | -31.924223 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.01130004
],
[
0,
0,
0.01077748
],
[
0,
0,
0.00226114
],
[
0,
0,
-0.00173858
]
] | -0.000078 |
[
11.268,
10.661,
2.797,
2.801
] | 3.862403 |
pbe
| true |
13708c67ea545d4c04f95c0fc784573c_25_Re1Mo1As2
| 25 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
Re2SbTe
|
Re2 Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.55798263,
0.01423841,
0.00842023
],
[
7.96159969,
3.13882142,
0.00842023
],
[
7.96159969,
1.5196147,
2.74645989
]
] |
agm004274808
|
[
[
0.012171309259911698,
0.0023231135960801,
0.0013738300350095
],
[
12.228419695740088,
2.33401415140392,
1.3802763449649906
],
[
6.120295502499999,
1.1681686325,
0.6908250875
],
[
18.3608865075,
3.5045058975,
2.0724752625000002
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Re",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
8.042479,
0.03658355,
0.02163457
],
[
0.03658355,
7.857792,
0.00412935
],
[
0.02163457,
0.00412935,
7.853251
]
] | -29.220214 | -29.220213 |
[
0,
0,
0,
0
] |
[
[
-0.0066595,
-0.00127109,
-0.00075169
],
[
0.0066595,
0.00127109,
0.00075169
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00002 |
[
11.2,
11.2,
2.468,
3.433
] | 2.194747 |
pbe
| true |
c79d08d8a9c8271b4c32c9a9d3eec435_166_Re2Sb1Te1
| 166 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
Br2TeZr
|
Zr Te Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.54899165,
-0.00130474,
0
],
[
1.63342935,
5.3031329,
0
],
[
-3.59121367,
-2.65091642,
3.29653401
]
] |
agm004274809
|
[
[
0.8167130899999999,
2.65156528,
1.648267005
],
[
0,
0,
0
],
[
3.5912105,
2.6509140799999997,
0
],
[
2.77449424,
-0.0006535400000002856,
1.648267005
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.7261401,
-0.21595712,
-9.8e-7
],
[
-0.21595712,
0.85928607,
-7.2e-7
],
[
-9.8e-7,
-7.2e-7,
1.0186952
]
] | -15.636296 | -15.636296 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000264 |
[
3.369,
4.827,
4.827,
9.544
] | 3.043958 |
pbe
| true |
eb1b7ca349ff26b2af9f09e67c598812_139_Zr1Te1Br2
| 139 |
[
"Br",
"Te",
"Zr"
] | 3 |
ABC
|
BrTeZr
|
Zr Te Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.63359815,
-0.03342668,
0.03498355
],
[
6.84817752,
3.37265314,
0.04817804
],
[
0.7854211,
0.16807485,
3.40195593
]
] |
agm004274810
|
[
[
4.683249252707049,
1.070556865433816,
2.4574721135851525
],
[
1.4154291676715087,
0.31393534874468393,
3.2492907075371753
],
[
9.95393944962144,
2.2908839458215002,
1.180310628877672
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.1209383,
-0.00640446,
0.00628668
],
[
-0.00640378,
1.1336557,
-0.01045321
],
[
0.00628733,
-0.0104529,
1.1348
]
] | -16.00803 | -16.00803 |
[
0,
0,
0
] |
[
[
0.00203059,
0.00052439,
-0.0004402
],
[
-0.00420327,
-0.001003,
0.00099003
],
[
0.00217268,
0.0004786,
-0.00054982
]
] | -0.000003 |
[
3.454,
4.856,
9.832
] | 1.43981 |
pbe
| true |
ff48b41b815af277659a06fb0ca1a18c_107_Zr1Te1Br1
| 42 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
As2MoRe
|
Re Mo As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.10480513,
0.00357159,
0.00211164
],
[
7.54190674,
2.96774691,
0.00211164
],
[
7.54190674,
1.4322119,
2.59928744
]
] |
agm004274811
|
[
[
17.3914639575,
3.3026478,
1.9526330399999998
],
[
5.7971546525,
1.1008825999999998,
0.65087768
],
[
0.0415022939296197,
0.007881306604008,
0.0046596853813344
],
[
11.55280701107038,
2.193883893395992,
1.2970956746186655
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As",
"As"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
7.887106,
0.14950342,
0.0883913
],
[
0.14950342,
7.1282244,
0.01678555
],
[
0.0883913,
0.01678555,
7.1097574
]
] | -31.451214 | -31.451214 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0083542,
-0.00158647,
-0.00093797
],
[
0.0083542,
0.00158647,
0.00093797
]
] | 0.000107 |
[
11.293,
10.647,
2.812,
2.812
] | 3.605822 |
pbe
| true |
91bde4199234e5817b888c2c9cf3c148_166_Re1Mo1As2
| 166 |
[
"Ca",
"Ir",
"W"
] | 4 |
A2BC
|
CaIrW2
|
Ca Ir W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.39271525,
0,
0
],
[
0,
3.39271525,
0
],
[
0,
0,
7.09397833
]
] |
agm004274812
|
[
[
1.696357625,
1.696357625,
1.7734945825
],
[
1.696357625,
1.696357625,
5.3204837475
],
[
0,
0,
6.528455883463361
],
[
0,
0,
4.112511611536638
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ca",
"Ir",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.5921657,
0,
0
],
[
0,
3.5921657,
0
],
[
0,
0,
3.7456622
]
] | -34.138165 | -34.138165 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.01157462
],
[
0,
0,
-0.01157462
]
] | 0.000002 |
[
8.195,
8.485,
10.081,
10.081
] | 6.206509 |
pbe
| true |
60712f8d4f54aff30da7880819635569_123_Ca1Ir1W2
| 123 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.61310711,
0,
0
],
[
0,
4.15242677,
0.20673495
],
[
0,
1.3495882,
8.68629821
]
] |
agm004274813
|
[
[
0,
3.879511282952822,
0.8914231707036071
],
[
1.806553555,
1.517761157939338,
2.731726136085056
],
[
1.806553555,
3.466449655381661,
6.002212518890973
],
[
0,
3.541727211774715,
3.9209228684550634
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.786321,
0,
0
],
[
0,
-0.4249695,
0.01625876
],
[
0,
0.01625917,
1.6817524
]
] | -19.039541 | -19.039541 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00329779,
-0.03527351
],
[
0,
-0.00258635,
0.03580326
],
[
0,
0.00324148,
-0.01311675
],
[
0,
0.00264266,
0.012587
]
] | 0 |
[
3.278,
3.427,
4.865,
9.867
] | 2.653116 |
pbe
| true |
35cc2011dd99af3c4b08b8956860f779_6_Zr1Te2Br1
| 6 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
As2MoRe
|
Re Mo As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.76857316,
-0.01395031,
0
],
[
1.29701422,
4.5888167,
0
],
[
-3.03279371,
-2.28743321,
2.88258498
]
] |
agm004274814
|
[
[
2.38428657,
-0.006975162500000076,
1.44129249
],
[
3.03279369,
2.2874331949999998,
0
],
[
0,
0,
0
],
[
0.6485071000000002,
2.2944083424999997,
1.44129249
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As",
"As"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
7.7732606,
0.09135084,
-6e-8
],
[
0.09135084,
7.721043,
-4e-8
],
[
-6e-8,
-4e-8,
7.652143
]
] | -30.981868 | -30.981869 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000064 |
[
11.211,
10.607,
2.744,
2.758
] | 3.284649 |
pbe
| true |
1b0adb8f6c03ab4207430583138e2b23_119_Re1Mo1As2
| 119 |
[
"Hg",
"P",
"Se"
] | 4 |
A2BC
|
HgP2Se
|
Hg P2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.15369835,
0,
0
],
[
0,
3.15369835,
0
],
[
0,
0,
9.70357006
]
] |
agm004274815
|
[
[
1.576849175,
1.576849175,
7.3380747968745546
],
[
0,
0,
1.8974127039285555
],
[
1.576849175,
1.576849175,
1.1673284161481317
],
[
0,
0,
4.152539173048759
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Hg",
"P",
"P",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.1131003,
0,
0
],
[
0,
2.1131003,
0
],
[
0,
0,
2.1346064
]
] | -13.864288 | -13.864288 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00185572
],
[
0,
0,
0.00561281
],
[
0,
0,
0.00662687
],
[
0,
0,
-0.01038396
]
] | -0 |
[
10.412,
2.401,
2.439,
3.711
] | 1.46871 |
pbe
| true |
6f7c639b6dbd79efe942f49f4538cbbe_99_Hg1P2Se1
| 99 |
[
"Hg",
"Sb",
"Se"
] | 4 |
A2BC
|
HgSb2Se
|
Hg Sb2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.25724941,
0.07210467,
-0.03371225
],
[
4.87426197,
5.37721491,
0.03371219
],
[
-5.89393585,
-3.10716462,
2.87768166
]
] |
agm004274816
|
[
[
2.208648420243203,
2.356133961329251,
1.4556969115549216
],
[
5.875813011442604,
2.1796558686720298,
2.877681601789204
],
[
4.156202920358246,
0.04319166315318612,
1.421984687815598
],
[
6.300242397955947,
2.8299882168455337,
-3.1159723797046545e-8
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}]
|
[
"Hg",
"Sb",
"Sb",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.1417361,
-0.11338744,
0.04291259
],
[
-0.11338744,
1.3432317,
-0.09553012
],
[
0.04291259,
-0.09553012,
1.3611662
]
] | -11.578402 | -11.578403 |
[
0,
0,
0,
0
] |
[
[
0.00162961,
0.000732,
0
],
[
-0.00405084,
-0.00181958,
0
],
[
0.00173142,
0.00077773,
0
],
[
0.00068981,
0.00030985,
0
]
] | 0 |
[
10.451,
2.28,
2.342,
3.737
] | 1.876112 |
pbe
| true |
ceb629f80ec78aadc42aa9beaa9fba28_44_Hg1Sb2Se1
| 44 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
As2MoRe
|
Re Mo As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.31915543,
0.00499268,
0.02192319
],
[
3.26875335,
2.82318615,
0.02192319
],
[
1.06332929,
0.39632598,
5.13043446
]
] |
agm004274817
|
[
[
2.1628095175,
0.8061262025,
1.29357021
],
[
6.4884285525,
2.4183786075,
3.88071063
],
[
7.578211338605489,
2.824564382426514,
0.0707484651500598
],
[
4.33531647639451,
1.6158668525734863,
2.5602383348499402
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As",
"As"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
7.8864055,
0.2681409,
-0.16985239
],
[
0.2681409,
7.2669344,
-0.06330768
],
[
-0.16984951,
-0.06330661,
7.2212477
]
] | -31.56122 | -31.56122 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00149891,
-0.00055867,
-0.00248984
],
[
0.00149891,
0.00055867,
0.00248984
]
] | 0.000013 |
[
11.279,
10.65,
2.814,
2.814
] | 2.998588 |
pbe
| true |
13708c67ea545d4c04f95c0fc784573c_12_Re1Mo1As2
| 12 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSbTe2
|
Re Sb Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.52318028,
0,
0
],
[
0,
7.47819948,
-0.03250184
],
[
0,
4.47801113,
3.62468447
]
] |
agm004274818
|
[
[
1.76159014,
5.978105305,
1.796091315
],
[
0,
2.239005565,
1.812342235
],
[
0,
0,
0
],
[
1.76159014,
3.73909974,
-0.01625092
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.9028003,
0,
0
],
[
0,
2.9612284,
-0.03624014
],
[
0,
-0.03624023,
2.903775
]
] | -19.443865 | -19.443865 |
[
-0.004,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.004463 |
[
10.988,
2.436,
3.327,
3.375
] | 4.176343 |
pbe
| true |
311e3114c54d57ce350dd6fd1968c930_47_Re1Sb1Te2
| 10 |
[
"Br",
"Ni",
"Ru"
] | 4 |
A2BC
|
BrNiRu2
|
Ni Ru2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.37748851,
0.01129332,
0.00665524
],
[
7.8765695,
2.85343548,
0.00665524
],
[
7.8765695,
1.38822167,
2.49298595
]
] |
agm004274819
|
[
[
6.032656877499999,
1.0632376175,
0.6265741075
],
[
18.097970632499997,
3.1897128525,
1.8797223225
],
[
0.08794720894177128,
0.0155004308714761,
0.0091345231576709
],
[
11.977366546058228,
2.110974804128524,
1.2440136918423292
]
] |
[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"Br",
"Ni",
"Ru",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-3.2078116,
-0.05077979,
-0.02992492
],
[
-0.05077979,
-2.9286442,
-0.00527418
],
[
-0.02992492,
-0.00527418,
-2.9228027
]
] | -23.001117 | -23.001118 |
[
-0.005,
0.538,
0.232,
0.232
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00062386,
-0.00010995,
-0.0000648
],
[
0.00062386,
0.00010995,
0.0000648
]
] | 1.004451 |
[
4.891,
14.426,
12.546,
12.546
] | 6.681073 |
pbe
| true |
67b5a738bffae01cd34cb159dae38d12_166_Ni1Ru2Br1
| 166 |
[
"Lu",
"Mg"
] | 4 |
A3B
|
Lu3Mg
|
Lu3 Mg
| 2 |
[
1,
1,
1
] | 3 |
[
[
3.43491667,
0.56883099,
0
],
[
-0.56896947,
3.43489374,
0
],
[
0,
0,
9.23704609
]
] |
agm004274820
|
[
[
1.4329736,
2.001862365,
6.998129291998395
],
[
0,
0,
4.618523045
],
[
1.4329736,
2.001862365,
2.238916798001605
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Lu"]}]
|
[
"Lu",
"Lu",
"Lu",
"Mg"
] |
2023-11-16 00:00:00
|
[
0.75,
0.25
] |
[
[
0.30815315,
-0.00001176,
0
],
[
-0.00001176,
0.30814514,
0
],
[
0,
0,
0.4161651
]
] | -15.225769 | -15.225769 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00229525
],
[
0,
0,
0
],
[
0,
0,
0.00229525
],
[
0,
0,
0
]
] | -0.000017 |
[
7.759,
7.873,
7.759,
6.321
] | 5.022223 |
pbe
| true |
cdec2a0cda72972f7f64975e405d47b5_123_Lu3Mg1
| 65 |
[
"Ru",
"Sc"
] | 4 |
A3B
|
Ru3Sc
|
Sc Ru3
| 2 |
[
1,
1,
1
] | 3 |
[
[
2.81497612,
0,
0
],
[
0,
3.82133851,
0
],
[
0,
0,
5.72155233
]
] |
agm004274821
|
[
[
0,
0,
5.594597549151432
],
[
0,
0,
2.987730945848567
],
[
1.40748806,
1.910669255,
4.291164247499999
],
[
1.40748806,
1.910669255,
1.4303880825
]
] |
[{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Ru",
"Ru",
"Ru",
"Sc"
] |
2023-11-16 00:00:00
|
[
0.75,
0.25
] |
[
[
3.5209374,
0,
0
],
[
0,
11.940722,
0
],
[
0,
0,
9.274597
]
] | -34.222628 | -34.222626 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.03932709
],
[
0,
0,
0.03932709
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000032 |
[
12.709,
12.709,
12.663,
9.658
] | 5.549122 |
pbe
| true |
f254d3e5ef0aa9129b940d9b9c0862c6_47_Sc1Ru3
| 47 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.48245041,
0,
0
],
[
1.16025271,
5.35827175,
0
],
[
-3.32134982,
-2.67913447,
3.44211219
]
] |
agm004274822
|
[
[
0,
0,
0
],
[
3.32135156,
2.679135875,
0
],
[
2.741226075000001,
7.024999999494241e-7,
1.721056095
],
[
0.580127225,
2.6791365775,
1.721056095
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.1439929,
-0.04809997,
6.1e-7
],
[
-0.04809997,
1.1648235,
4.9e-7
],
[
6.1e-7,
4.9e-7,
1.2036248
]
] | -17.418449 | -17.41845 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
3.326,
3.326,
4.857,
9.642
] | 2.268796 |
pbe
| true |
16e25ab3f7d52ffa19863bad09b82af9_139_Zr1Te2Br1
| 139 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.50964018,
0,
0
],
[
0,
4.36196803,
0
],
[
0,
0,
4.36196803
]
] |
agm004274823
|
[
[
0,
0,
0
],
[
0,
2.180984015,
2.180984015
],
[
2.75482009,
0,
2.180984015
],
[
2.75482009,
2.180984015,
0
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.36930695,
0,
0
],
[
0,
1.0564811,
0
],
[
0,
0,
1.0564811
]
] | -16.663464 | -16.663464 |
[
-0.051,
-0.051,
-0.02,
0.964
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.267245 |
[
3.324,
3.324,
4.87,
9.655
] | 4.087666 |
pbe
| true |
c1f6ac9012e825e0e3f52ba8ccd106a4_123_Zr1Te2Br1
| 123 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.42231863,
0,
0
],
[
0,
5.42231863,
0
],
[
0,
0,
3.47382468
]
] |
agm004274824
|
[
[
0,
0,
0
],
[
2.711159315,
2.711159315,
0
],
[
0,
2.711159315,
1.73691234
],
[
2.711159315,
0,
1.73691234
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-0.04776063,
0,
0
],
[
0,
-0.04776063,
0
],
[
0,
0,
0.6146477
]
] | -16.350674 | -16.350674 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000011 |
[
3.322,
3.322,
4.803,
9.71
] | 4.909127 |
pbe
| true |
1f80174786a527ecd3ec923482bf4cb1_123_Zr1Te2Br1
| 123 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.76558318,
0,
0
],
[
0,
3.76558318,
0
],
[
0,
0,
7.56178928
]
] |
agm004274825
|
[
[
0,
0,
0.3674918431777584
],
[
0,
0,
3.413402796822242
],
[
1.88279159,
1.88279159,
5.67134196
],
[
1.88279159,
1.88279159,
1.89044732
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.97336656,
0,
0
],
[
0,
0.97336656,
0
],
[
0,
0,
1.2717143
]
] | -18.622736 | -18.622736 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00410508
],
[
0,
0,
0.00410508
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000051 |
[
3.351,
3.351,
4.806,
9.84
] | 3.031272 |
pbe
| true |
631c5e907b33df00820f57dad9014ed3_123_Zr1Te2Br1
| 123 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTe2Y
|
Y Te2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.36773834,
0,
0
],
[
0,
3.7797872,
-0.00330963
],
[
0,
0.79206024,
5.99189413
]
] |
agm004274826
|
[
[
2.18386917,
3.42888558,
4.491438375
],
[
0,
4.173090907785388,
5.901176704359854
],
[
0,
2.684680252214612,
3.081700045640146
],
[
2.18386917,
1.14296186,
1.497146125
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Te",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.1734867,
0,
0
],
[
0,
1.895353,
-0.05410727
],
[
0,
-0.05410718,
2.1461968
]
] | -24.092129 | -24.092129 |
[
0.001,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
-0.00053552,
0.00213462
],
[
0,
0.00053552,
-0.00213462
],
[
0,
0,
0
]
] | 0.000563 |
[
10.513,
3.44,
3.44,
9.026
] | 3.165608 |
pbe
| true |
34f3ba5961aad47d9ed2409965913ee2_10_Y1Te2Mo1
| 10 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
As2MoRe
|
Re Mo As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.99275248,
0.01697855,
0
],
[
-1.38077941,
2.65524084,
0
],
[
0,
0,
8.08268433
]
] |
agm004274828
|
[
[
0.8059865350000001,
1.336109695,
6.0620132474999995
],
[
0.8059865350000001,
1.336109695,
2.0206710825
],
[
0,
0,
8.073443720312884
],
[
0,
0,
4.050582774687116
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As",
"As"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
7.0157113,
0.48168617,
0
],
[
0.48168617,
7.5236483,
0
],
[
0,
0,
7.76793
]
] | -30.525802 | -30.525803 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00281707
],
[
0,
0,
-0.00281707
]
] | 0.000061 |
[
11.234,
10.654,
2.79,
2.79
] | 4.139772 |
pbe
| true |
91bde4199234e5817b888c2c9cf3c148_65_Re1Mo1As2
| 65 |
[
"Ca",
"Ir",
"Se"
] | 4 |
A2BC
|
Ca2IrSe
|
Ca2 Ir Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.17850347,
-0.00812551,
0
],
[
0.00794282,
4.17853499,
0
],
[
0,
0,
5.95497067
]
] |
agm004274829
|
[
[
0,
0,
5.210271217366083
],
[
2.093223145,
2.08520474,
2.233921257074025
],
[
0,
0,
2.2324145303951015
],
[
2.093223145,
2.08520474,
5.210819670164789
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ca",
"Ca",
"Ir",
"Se"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.2637191,
-0.00005523,
0
],
[
-0.00005523,
1.2637383,
0
],
[
0,
0,
1.3526094
]
] | -18.793691 | -18.793692 |
[
-0.008,
-0.014,
0.929,
0.054
] |
[
[
0,
0,
-0.00104073
],
[
0,
0,
-0.00210733
],
[
0,
0,
0.0017489
],
[
0,
0,
0.00139917
]
] | 1.014985 |
[
8.15,
8.181,
8.069,
3.895
] | 4.744509 |
pbe
| true |
c4964acc5dc08f65301eeeca942bd6e0_123_Ca2Ir1Se1
| 35 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTe2Y
|
Y Te2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.71862696,
0,
0
],
[
0,
4.16910142,
0.00332838
],
[
0,
-0.00438272,
4.4043668
]
] |
agm004274830
|
[
[
2.85931348,
3.648049778322438,
3.4157698454091796
],
[
0,
3.64072332217188,
4.204443354655349
],
[
2.85931348,
1.5653971700600573,
1.31214324722144
],
[
0,
1.5576265211804654,
2.086881458703647
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Te",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.5884591,
0.00003645,
0.00000217
],
[
0.00003642,
1.7617224,
0.04851611
],
[
0.00000214,
0.04851588,
1.5614452
]
] | -24.651651 | -24.651651 |
[
2.457,
-0.012,
-0.006,
-0.01
] |
[
[
0.00000782,
-0.00167546,
-0.00401912
],
[
-0.00000265,
0.00110415,
1.9e-7
],
[
4.6e-7,
-0.00219235,
0.00005715
],
[
-0.00000563,
0.00276366,
0.00396178
]
] | 2.851006 |
[
10.276,
3.494,
3.442,
9.138
] | 2.930339 |
pbe
| true |
34f3ba5961aad47d9ed2409965913ee2_6_Y1Te2Mo1
| 6 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
As2MoRe
|
Re Mo As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.24910655,
0,
0
],
[
0,
3.24910655,
0
],
[
0,
0,
5.97037709
]
] |
agm004274831
|
[
[
1.624553275,
1.624553275,
4.675014881409631
],
[
0,
0,
2.761098202417067
],
[
0,
0,
5.806207302709206
],
[
1.624553275,
1.624553275,
1.683622398167869
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As",
"As"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
8.115172,
0,
0
],
[
0,
8.115172,
0
],
[
0,
0,
6.922209
]
] | -32.168579 | -32.16858 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.01978288
],
[
0,
0,
0.01169361
],
[
0,
0,
0.00874212
],
[
0,
0,
-0.00065285
]
] | -0.000026 |
[
11.213,
10.673,
2.812,
2.847
] | 2.473491 |
pbe
| true |
13708c67ea545d4c04f95c0fc784573c_99_Re1Mo1As2
| 99 |
[
"Hg",
"Os"
] | 4 |
A3B
|
HgOs3
|
Hg Os3
| 2 |
[
1,
1,
1
] | 3 |
[
[
3.90984652,
0,
0
],
[
-1.95492688,
4.5266272,
0.00148576
],
[
0,
1.68739505,
3.5269814
]
] |
agm004274832
|
[
[
0,
0,
0
],
[
-0.0000018099999999909855,
2.6851623625,
0.88248823
],
[
1.95492326,
0.843697525,
1.7634907
],
[
1.9549214499999998,
3.5288598875,
2.64597893
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}]
|
[
"Hg",
"Os",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.25,
0.75
] |
[
[
14.57711,
-0.00001146,
0.00000548
],
[
-0.00001146,
14.394921,
0.08716243
],
[
0.00000548,
0.08716243,
14.53541
]
] | -30.366074 | -30.366074 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00002 |
[
10.807,
12.496,
12.471,
12.496
] | 4.778836 |
pbe
| true |
0204261ba2b98fe775421b45e5c6e8dc_139_Hg1Os3
| 139 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.17884499,
0.04631652,
-0.00547535
],
[
4.27565906,
5.76686223,
0.00547538
],
[
-5.13691433,
-4.06981932,
2.93030263
]
] |
agm004274833
|
[
[
10.649367533050702,
5.404570706321437,
2.7891301500256373e-8
],
[
1.3954742119492982,
-0.7546219013214368,
2.9303026471086984
],
[
2.4329983774999997,
2.3018161425000003,
1.4678890125
],
[
3.8845913424999994,
-0.5584567124999997,
1.4624136475
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.84155214,
0.00742085,
0.04977185
],
[
0.00742085,
0.83069617,
-0.09807393
],
[
0.04977185,
-0.09807393,
0.7285586
]
] | -18.19572 | -18.19572 |
[
0,
0,
0,
0
] |
[
[
-0.00301904,
-0.00153217,
0
],
[
0.00301904,
0.00153217,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000036 |
[
3.357,
3.357,
4.827,
9.814
] | 3.801445 |
pbe
| true |
6de4221674d8cfbdf0a88521505cc735_71_Zr1Te2Br1
| 71 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.57743396,
-0.00704471,
0.04463564
],
[
4.28752062,
3.56720987,
0.04463564
],
[
2.81253664,
1.01501683,
7.24495701
]
] |
agm004274834
|
[
[
10.119647841013995,
3.652081454578591,
0.828056098262025
],
[
2.913641359412468,
1.051504531682174,
2.5377231702840612
],
[
10.051835891101184,
3.6276087865255113,
4.844082945001125
],
[
5.796066290346985,
2.0917433620635557,
2.8807514290032197
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.68252265,
0.00084214,
0.01903233
],
[
0.00084214,
0.68049306,
0.00686858
],
[
0.01903223,
0.00686854,
0.82501334
]
] | -19.460726 | -19.460726 |
[
0,
0,
0,
0
] |
[
[
0.00162531,
0.00058656,
0.00325528
],
[
-0.00146066,
-0.00052714,
0.00238229
],
[
-0.00103978,
-0.00037525,
-0.00723588
],
[
0.00087513,
0.00031583,
0.0015983
]
] | 0 |
[
3.371,
3.396,
4.863,
9.85
] | 2.545008 |
pbe
| true |
6de4221674d8cfbdf0a88521505cc735_8_Zr1Te2Br1
| 8 |
[
"Ag",
"Br",
"Zn"
] | 3 |
ABC
|
AgBrZn
|
Zn Ag Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.00306061,
-0.01652688,
0.01039102
],
[
5.56235712,
3.33462631,
0.00357943
],
[
1.44070264,
-1.45844938,
3.0171515
]
] |
agm004274835
|
[
[
12.401597623021978,
3.2477610230646783,
0.05819463344246901
],
[
9.012479536428243,
1.792596748518858,
0.9731066227858807
],
[
5.157460940549777,
0.13739170841646386,
2.0137911437716505
]
] |
[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Br",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.0491247,
0.05446874,
-0.0342475
],
[
0.05446874,
3.9415479,
-0.02122762
],
[
-0.0342475,
-0.02122762,
3.9211335
]
] | -5.950556 | -5.950556 |
[
0,
0,
0
] |
[
[
0.00625157,
0.0026842,
-0.00168765
],
[
-0.00215518,
-0.00092536,
0.0005818
],
[
-0.00409639,
-0.00175884,
0.00110584
]
] | 0 |
[
9.446,
4.858,
10.645
] | 0.293424 |
pbe
| true |
16f0faa6a730def46274f293a3e84176_42_Zn1Ag1Br1
| 42 |
[
"Au",
"Ir",
"Ni"
] | 4 |
A2BC
|
AuIrNi2
|
Ni2 Ir Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.69260298,
0.00743067,
0
],
[
-1.29860441,
2.35876929,
0
],
[
0,
0,
8.89830877
]
] |
agm004274836
|
[
[
0.6969992850000001,
1.1830999800000002,
2.2245771925
],
[
0.6969992850000001,
1.1830999800000002,
6.6737315775
],
[
0,
0,
8.801507094316152
],
[
0,
0,
4.5459560606838485
]
] |
[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Au",
"Ir",
"Ni",
"Ni"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-6.4534426,
-0.36978042,
0
],
[
-0.36978042,
-6.8632665,
0
],
[
0,
0,
-6.0733986
]
] | -22.680029 | -22.680029 |
[
0.008,
0.413,
0.565,
0.565
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00155324
],
[
0,
0,
-0.00155324
]
] | 1.515509 |
[
9.791,
8.271,
14.433,
14.433
] | 7.410395 |
pbe
| true |
135d8e3a7521c5f9f966e5982e23b699_65_Ni2Ir1Au1
| 65 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTeY2
|
Y2 Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.08860729,
0,
0
],
[
0,
4.09873311,
0
],
[
0,
0,
6.33055097
]
] |
agm004274837
|
[
[
0,
0,
2.7247091465701305
],
[
2.044303645,
2.049366555,
5.024270518041904
],
[
0,
0,
6.158765835238686
],
[
2.044303645,
2.049366555,
1.9186319251492792
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Te",
"Y",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.4576755,
0,
0
],
[
0,
2.287771,
0
],
[
0,
0,
2.3625772
]
] | -26.863402 | -26.863401 |
[
1.2,
0.021,
-0.048,
-0.019
] |
[
[
0,
0,
-0.00640223
],
[
0,
0,
-0.00031213
],
[
0,
0,
0.00100676
],
[
0,
0,
0.0057076
]
] | 1.270015 |
[
10.457,
3.466,
9.166,
9.23
] | 3.199262 |
pbe
| true |
4454cea565938cc9f06876525bb69754_25_Y2Te1Mo1
| 25 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSbTe2
|
Re Sb Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.1407673,
0,
0
],
[
0,
5.61602253,
-0.01835575
],
[
0,
3.22169996,
4.60027941
]
] |
agm004274838
|
[
[
2.07038365,
2.2094306225,
1.145480915
],
[
2.07038365,
6.6282918675,
3.436442745
],
[
0,
0.6509508849131653,
0.33767134052344805
],
[
0,
3.7679103600868347,
1.9532904894765517
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.8789864,
0,
0
],
[
0,
2.8063738,
-0.07587779
],
[
0,
-0.07587768,
2.953306
]
] | -21.863766 | -21.863766 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00018394,
-0.00227363
],
[
0,
-0.00018394,
0.00227363
]
] | 0.000003 |
[
11.314,
2.412,
3.341,
3.341
] | 1.552166 |
pbe
| true |
0f9c7c9937042086db096191431a904a_65_Re1Sb1Te2
| 10 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSbTe2
|
Re Sb Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.24120772,
-0.00201231,
0
],
[
1.0446547,
5.13604507,
0
],
[
-3.14293386,
-2.56701854,
3.3170235
]
] |
agm004274839
|
[
[
3.14293121,
2.56701638,
0
],
[
2.6206025350000006,
-0.0010072349999998842,
1.65851175
],
[
0,
0,
0
],
[
0.5223260250000001,
2.5680214550000002,
1.65851175
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.1005402,
-0.2288499,
-0.0000027
],
[
-0.2288499,
3.1938176,
-0.00000221
],
[
-0.0000027,
-0.00000221,
3.3807242
]
] | -19.196189 | -19.19619 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000004 |
[
10.93,
2.351,
3.337,
3.28
] | 2.44694 |
pbe
| true |
9170ceeb7aae8dba4b1eeb5edc70ccba_119_Re1Sb1Te2
| 119 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.94563036,
0.00955104,
0.02778956
],
[
-2.35178985,
4.98814225,
0.00280847
],
[
2.24205433,
1.06521663,
3.09934214
]
] |
agm004274840
|
[
[
0,
0,
0
],
[
4.5938423450000005,
0.5373838350000001,
1.56356585
],
[
2.296920255,
2.498846645,
0.015299015000000001
],
[
-0.05486775999999982,
3.02667944,
1.5510753050000001
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.87744325,
0.03943551,
0.11474229
],
[
0.0394354,
0.92964095,
-0.14761467
],
[
0.11474196,
-0.14761467,
0.550876
]
] | -17.214732 | -17.214733 |
[
0,
0,
0,
0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000773 |
[
3.351,
3.351,
4.892,
9.621
] | 2.1455 |
pbe
| true |
c1f6ac9012e825e0e3f52ba8ccd106a4_65_Zr1Te2Br1
| 12 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.04079383,
0,
0
],
[
0,
6.66317571,
-0.0528162
],
[
0,
4.04018072,
4.7673765
]
] |
agm004274841
|
[
[
0,
0.7960642667430116,
0.283153200446961
],
[
0,
4.555613948256989,
2.074126949553039
],
[
2.020396915,
8.0275173225,
3.535920225
],
[
2.020396915,
2.6758391075,
1.1786400750000001
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.659068,
0,
0
],
[
0,
0.7961933,
0.00450028
],
[
0,
0.00449999,
0.51558715
]
] | -19.313775 | -19.313774 |
[
0,
0,
0,
0
] |
[
[
0,
0.01023935,
0.00539972
],
[
0,
-0.01023935,
-0.00539972
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
3.388,
3.388,
4.87,
9.82
] | 1.818973 |
pbe
| true |
06ee5001688806fb52ebd5fd3cdcb640_10_Zr1Te2Br1
| 10 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.40446685,
0.13920723,
0.00517073
],
[
5.79096565,
6.09254944,
-0.00517071
],
[
-6.42192342,
-4.65528199,
2.78239452
]
] |
agm004274842
|
[
[
0.28779024906280004,
0.1263391449438448,
4.054687999959942e-10
],
[
3.105947266325726,
-1.329700503201071,
1.3937826279793746
],
[
4.589034100627526,
2.8717017284782975,
1.3886119119099873
],
[
6.88845371398395,
3.0240126447789284,
9.705169199986419e-9
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.8118616,
0.03616779,
0.01703001
],
[
0.03616779,
0.7453519,
-0.03879365
],
[
0.01703001,
-0.03879365,
0.67845786
]
] | -18.784267 | -18.784267 |
[
0,
0,
0,
0
] |
[
[
0.00337214,
0.00148036,
0
],
[
-0.00640992,
-0.00281394,
0
],
[
0.00876187,
0.00384644,
0
],
[
-0.00572409,
-0.00251286,
0
]
] | 0.000004 |
[
3.327,
3.335,
4.893,
9.84
] | 1.733564 |
pbe
| true |
335f195745284c5692ce618a24b81e6c_44_Zr1Te2Br1
| 44 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.20627286,
0,
0
],
[
2.60313643,
4.50876456,
0
],
[
2.60313643,
1.50292152,
4.25090399
]
] |
agm004274843
|
[
[
0,
0,
0
],
[
2.60313643,
1.5029215200000001,
1.0627259975
],
[
5.20627286,
3.0058430400000002,
2.125451995
],
[
7.8094092900000005,
4.50876456,
3.1881779925
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.98248553,
0,
0
],
[
0,
0.98248553,
0
],
[
0,
0,
0.98248553
]
] | -17.080444 | -17.080444 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000023 |
[
3.365,
3.297,
4.836,
9.648
] | 2.903043 |
pbe
| true |
37a9f46e36421780b48a94656680bf1f_216_Zr1Te2Br1
| 216 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSbTe2
|
Re Sb Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.90017758,
0,
0
],
[
0,
3.42367252,
-0.00040172
],
[
0,
1.70855438,
7.9714432
]
] |
agm004274844
|
[
[
0,
1.9236936985217368,
4.548113959130671
],
[
1.95008879,
3.6356376347336483,
5.449203063669883
],
[
0,
1.9241068185548043,
7.3385185851945485
],
[
1.95008879,
1.923456543953086,
2.5921698120089154
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.6340895,
0,
0
],
[
0,
2.593681,
-0.00350807
],
[
0,
-0.00350812,
2.6922753
]
] | -21.490251 | -21.490252 |
[
0,
0,
0,
0
] |
[
[
0,
0.00035699,
0.00307036
],
[
0,
-0.00005799,
-0.00104937
],
[
0,
-0.00028151,
-0.00662539
],
[
0,
-0.00001749,
0.0046044
]
] | -0.000139 |
[
11.246,
2.429,
3.31,
3.319
] | 1.889828 |
pbe
| true |
44a4922f1bd75770453a126a4cb5db08_38_Re1Sb1Te2
| 6 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
As2TcTe
|
Tc Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.29191051,
0,
0
],
[
0,
4.63946253,
0
],
[
0,
0,
4.95632869
]
] |
agm004274845
|
[
[
0,
0,
0
],
[
1.645955255,
2.319731265,
0
],
[
0,
2.319731265,
2.478164345
],
[
1.645955255,
0,
2.478164345
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"As",
"As",
"Te",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.0299962,
0,
0
],
[
0,
1.6695294,
0
],
[
0,
0,
1.8784258
]
] | -20.406975 | -20.406975 |
[
-0.005,
-0.01,
0.014,
0.597
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.666337 |
[
2.642,
2.631,
3.361,
11.24
] | 4.074271 |
pbe
| true |
62292252157211078896c6d4cf484f4b_47_Tc1Te1As2
| 47 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.59276295,
0,
0
],
[
0,
4.59276295,
0
],
[
0,
0,
3.68337189
]
] |
agm004274846
|
[
[
0,
0,
0
],
[
2.296381475,
2.296381475,
0
],
[
2.296381475,
0,
1.841685945
],
[
0,
2.296381475,
1.841685945
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.81456,
0,
0
],
[
0,
4.81456,
0
],
[
0,
0,
4.6838055
]
] | -29.849131 | -29.84913 |
[
0.285,
0.285,
-0.007,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.653492 |
[
10.565,
10.565,
3.389,
9.541
] | 5.549877 |
pbe
| true |
7182ece5c902e5b9e291f75697c217f7_123_Y1Te1Mo2
| 123 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.60499327,
0.01759014,
0.01036563
],
[
9.97309947,
3.60603365,
0.01036563
],
[
9.97309947,
1.75617638,
3.14951276
]
] |
agm004274847
|
[
[
30.304895219665266,
5.336429404585497,
3.144686210164444
],
[
7.033823284878613,
1.238595320393224,
0.7298875950027346
],
[
23.712523830720425,
4.1755699371327015,
2.4606073097482213
],
[
15.326738495247618,
2.6989058166865787,
1.5904289667870397
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.7986709,
0.01449181,
0.00853983
],
[
0.01449181,
0.71892565,
0.00150379
],
[
0.00853983,
0.00150379,
0.71725994
]
] | -18.832645 | -18.832645 |
[
0,
0,
0,
0
] |
[
[
0.00366209,
0.00064486,
0.00038001
],
[
-0.01071601,
-0.001887,
-0.00111198
],
[
0.0100718,
0.00177356,
0.00104513
],
[
-0.00301788,
-0.00053142,
-0.00031316
]
] | 0 |
[
3.2,
3.419,
4.88,
9.941
] | 1.915988 |
pbe
| true |
abb8ba398c664503c1871c358baf1501_160_Zr1Te2Br1
| 160 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.88355603,
0,
0
],
[
0,
4.06153336,
0
],
[
0,
0,
4.06153336
]
] |
agm004274848
|
[
[
0,
0,
0
],
[
0,
2.03076668,
2.03076668
],
[
2.441778015,
2.03076668,
0
],
[
2.441778015,
0,
2.03076668
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.659647,
0,
0
],
[
0,
4.422246,
0
],
[
0,
0,
4.422246
]
] | -30.255175 | -30.255175 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
10.46,
10.46,
3.467,
9.479
] | 2.971191 |
pbe
| true |
7182ece5c902e5b9e291f75697c217f7_123_Y1Te1Mo2
| 123 |
[
"Cu",
"Se",
"Zn"
] | 4 |
A2BC
|
Cu2SeZn
|
Zn Cu2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.35981138,
0,
0
],
[
0,
3.36102845,
0
],
[
0,
0,
5.26895347
]
] |
agm004274849
|
[
[
0,
0,
5.209893190969888
],
[
0,
0,
2.693537014030112
],
[
1.67990569,
1.680514225,
1.3172383675
],
[
1.67990569,
1.680514225,
3.9517151024999997
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"Se",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-4.772911,
0,
0
],
[
0,
-4.929786,
0
],
[
0,
0,
-5.2582364
]
] | -12.681466 | -12.681466 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.01799465
],
[
0,
0,
-0.01799465
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
15.316,
15.316,
3.797,
10.718
] | 0.701505 |
pbe
| true |
0f0872ce15a88355907ac98f77f6bde7_123_Zn1Cu2Se1
| 47 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSbTe2
|
Re Sb Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.13129716,
0.00458074,
0.10581119
],
[
4.0441716,
3.15830771,
0.10581119
],
[
2.63765465,
0.90922956,
6.82411012
]
] |
agm004274850
|
[
[
5.3287277733446246,
1.8368730761133714,
2.6519524431089905
],
[
2.71692431111369,
0.936554714137298,
2.600891549674094
],
[
0.269361527127621,
0.0928519822886808,
0.3873107973065736
],
[
9.404671503414065,
3.241897242460649,
4.913443959910341
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.6290803,
-0.06489605,
0.01131564
],
[
-0.06489605,
2.794972,
0.00390063
],
[
0.01131555,
0.0039006,
2.6118374
]
] | -21.785948 | -21.785948 |
[
0,
0,
0,
0
] |
[
[
-0.00061177,
-0.00021088,
0.00149903
],
[
0.0035289,
0.00121645,
0.00165901
],
[
-0.0008159,
-0.00028125,
-0.00210747
],
[
-0.00210123,
-0.00072432,
-0.00105057
]
] | 0 |
[
11.251,
2.404,
3.331,
3.331
] | 1.650452 |
pbe
| true |
8c205ae5bb89dfc0a0f750c3004edd90_8_Re1Sb1Te2
| 8 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
As2MoRe
|
Re Mo As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.4630837,
0.05570545,
0.03261652
],
[
10.04418378,
2.93148355,
0.03261652
],
[
10.04418378,
1.46308499,
2.54048065
]
] |
agm004274851
|
[
[
23.092534099805558,
3.3637715928114877,
1.969547427667931
],
[
15.052045318201495,
2.192554625501394,
1.2837792946186233
],
[
0.7294834175397846,
0.1062601266167679,
0.0622171729760049
],
[
6.9531137489386445,
1.0128245955676098,
0.5930266136803038
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As",
"As"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
7.1911926,
0.07032655,
0.04117743
],
[
0.07032655,
6.71864,
0.00599811
],
[
0.04117743,
0.00599811,
6.7119074
]
] | -32.170296 | -32.170296 |
[
0,
0,
0,
0
] |
[
[
-0.02610898,
-0.00380316,
-0.00222682
],
[
0.02951139,
0.00429877,
0.00251701
],
[
-0.00247539,
-0.00036058,
-0.00021112
],
[
-0.00092702,
-0.00013503,
-0.00007906
]
] | 0.000053 |
[
11.291,
10.693,
2.73,
2.71
] | 3.390807 |
pbe
| true |
f975213e3f28150578ddee8a702c34ec_160_Re1Mo1As2
| 160 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.1044693,
0.02168742,
0.01282601
],
[
8.4711646,
3.33634559,
0.01282601
],
[
8.4711646,
1.61851632,
2.91749401
]
] |
agm004274852
|
[
[
25.72070925273104,
4.914246117379971,
2.9062997253178593
],
[
6.755671130638011,
1.290750978047338,
0.7633539556933598
],
[
13.264197213708771,
2.5342819677769706,
1.4987818702810647
],
[
19.376418652922176,
3.70209426179572,
2.1894295237077164
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.3440304,
-0.00315447,
-0.00186556
],
[
-0.00315447,
4.359938,
-0.00035644
],
[
-0.00186556,
-0.00035644,
4.36033
]
] | -30.436357 | -30.436357 |
[
0,
0,
0,
0
] |
[
[
0.04259543,
0.00813836,
0.00481305
],
[
-0.03618509,
-0.00691359,
-0.00408872
],
[
0.00088258,
0.00016863,
0.00009973
],
[
-0.00729292,
-0.0013934,
-0.00082406
]
] | 0.000013 |
[
10.654,
10.617,
3.394,
9.25
] | 3.284409 |
pbe
| true |
0d653293bf92386b648da82455ddebd2_160_Y1Te1Mo2
| 160 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTe2Zr
|
Zr Te2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.16114607,
-0.00478982,
-0.00285218
],
[
8.3357563,
3.80023514,
-0.00285218
],
[
8.3357563,
1.80820048,
3.34248505
]
] |
agm004274853
|
[
[
25.482185698191174,
5.52762085724911,
3.2915104195397356
],
[
13.266802306808822,
2.87784784275089,
1.7136606154602647
],
[
19.3744940025,
4.20273435,
2.5025855175
],
[
6.4581646675,
1.40091145,
0.8341951725
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.93292457,
0.01391462,
0.00828568
],
[
0.01391462,
0.8717969,
0.00179734
],
[
0.00828568,
0.00179734,
0.8698488
]
] | -18.798868 | -18.798868 |
[
0,
0,
0,
0
] |
[
[
-0.01009767,
-0.0021904,
-0.00130431
],
[
0.01009767,
0.0021904,
0.00130431
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000007 |
[
3.365,
3.365,
4.776,
9.895
] | 3.16657 |
pbe
| true |
ee810531722414800f0019a8d825fa9e_166_Zr1Te2Br1
| 166 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
Br2TeZr
|
Zr Te Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.28233516,
0,
0
],
[
0,
3.28257437,
0
],
[
0,
0,
10.33124731
]
] |
agm004274854
|
[
[
1.64116758,
1.641287185,
2.5828118275
],
[
0,
0,
9.416209975502978
],
[
0,
0,
6.080660989497023
],
[
1.64116758,
1.641287185,
7.7484354825
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.7385619,
0,
0
],
[
0,
0.6381107,
0
],
[
0,
0,
1.0064061
]
] | -17.833991 | -17.833992 |
[
-0.003,
0,
0,
0.04
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00954531
],
[
0,
0,
0.00954531
],
[
0,
0,
0
]
] | 0.054326 |
[
3.229,
4.886,
4.886,
9.93
] | 3.163087 |
pbe
| true |
b06c8cc23e4746b9db57e0f8747ab248_123_Zr1Te1Br2
| 47 |
[
"Br",
"Tc",
"W"
] | 4 |
A2BC
|
BrTcW2
|
Tc W2 Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.39923523,
0.00221945,
-0.00000556
],
[
2.64905938,
4.704703,
0.00000556
],
[
-3.50261847,
-3.24521956,
2.52030947
]
] |
agm004274855
|
[
[
2.9603820325,
-0.4447694424999997,
1.260151955
],
[
1.5852941075000002,
1.9064723325000004,
1.260157515
],
[
4.455578459710057,
1.4090106347335567,
2.52030947
],
[
4.114244985289944,
2.4061534802664437,
-4.720965298998011e-23
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}]
|
[
"Br",
"Tc",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.424883,
-0.3786266,
0.15627709
],
[
-0.3786266,
7.8508573,
-0.26722875
],
[
0.15627709,
-0.26722875,
7.818482
]
] | -34.454983 | -34.454983 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00270332,
-0.00158099,
0
],
[
0.00270332,
0.00158099,
0
]
] | 0 |
[
4.878,
11.351,
10.109,
10.109
] | 2.677789 |
pbe
| true |
a52522a397551cc285147ffef6ab69d5_71_Tc1W2Br1
| 71 |
[
"Ag",
"Ir",
"Ta"
] | 3 |
ABC
|
AgIrTa
|
Ta Ag Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.36700174,
0,
0
],
[
2.18350087,
3.78193445,
0
],
[
2.18350087,
1.26064482,
3.56564199
]
] |
agm004274856
|
[
[
6.55050261,
3.7819344525000003,
2.6742314925
],
[
4.36700174,
2.521289635,
1.782820995
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ir",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
5.171655,
0,
0
],
[
0,
5.171655,
0
],
[
0,
0,
5.171655
]
] | -22.727712 | -22.727713 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000148 |
[
8.473,
9.617,
8.652
] | 2.361792 |
pbe
| true |
a7a535c865de9f1e318380da96eaff83_216_Ta1Ag1Ir1
| 216 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
Br2TeZr
|
Zr Te Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28132299,
0,
0
],
[
0,
5.28132299,
0
],
[
0,
0,
3.51886197
]
] |
agm004274857
|
[
[
2.640661495,
0,
1.759430985
],
[
0,
0,
0
],
[
2.640661495,
2.640661495,
0
],
[
0,
2.640661495,
1.759430985
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.969573,
0,
0
],
[
0,
0.969573,
0
],
[
0,
0,
0.8808537
]
] | -14.523681 | -14.523681 |
[
0,
0,
0,
0.002
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.002135 |
[
3.273,
4.826,
4.826,
9.648
] | 3.878134 |
pbe
| true |
901368ef1a944ac2f1ca4bd70787e423_123_Zr1Te1Br2
| 123 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
Br2TeZr
|
Zr Te Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.80318049,
0,
0
],
[
0,
7.03963721,
0.55035483
],
[
0,
2.78638711,
6.6574403
]
] |
agm004274858
|
[
[
0,
5.881248294476993,
4.229818371904941
],
[
0,
8.91431062919836,
6.514891164603921
],
[
1.901590245,
2.7800997116462667,
1.3281288482735945
],
[
1.901590245,
6.989402192542253,
5.946649506791947
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.45550048,
0,
0
],
[
0,
0.5044381,
-0.0490209
],
[
0,
-0.04902106,
0.48010492
]
] | -19.220792 | -19.220793 |
[
0,
0,
0,
0
] |
[
[
0,
0.00566107,
0.01255639
],
[
0,
-0.0100139,
-0.00537938
],
[
0,
0.00130973,
-0.00017755
],
[
0,
0.0030431,
-0.00699947
]
] | 0 |
[
3.444,
4.87,
4.871,
9.849
] | -0.021983 |
pbe
| true |
7fc5fe7ff34c52fccc2b7b95458d9045_6_Zr1Te1Br2
| 6 |
[
"Ag",
"Ir",
"Ta"
] | 3 |
ABC
|
AgIrTa
|
Ta Ag Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.36458269,
0,
0
],
[
2.18229135,
3.77983949,
0
],
[
2.18229135,
1.2599465,
3.56366685
]
] |
agm004274859
|
[
[
4.364582694999999,
2.519892995,
1.781833425
],
[
0,
0,
0
],
[
6.5468740425,
3.7798394925,
2.6727501375
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ir",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
5.075799,
0,
0
],
[
0,
5.075799,
0
],
[
0,
0,
5.075799
]
] | -22.362325 | -22.362326 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000006 |
[
8.243,
9.614,
8.782
] | 3.053525 |
pbe
| true |
a390e7c21653942058efd77af3d45324_216_Ta1Ag1Ir1
| 216 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
As2MoRe
|
Re Mo As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.00907518,
0,
0
],
[
0,
2.99471487,
0.00239109
],
[
0,
0.19137979,
5.37583153
]
] |
agm004274860
|
[
[
2.00453759,
2.389570995,
4.033666965
],
[
2.00453759,
0.796523665,
1.344555655
],
[
0,
2.678226109169141,
0.053079400522844204
],
[
0,
1.9095360908308596,
2.638422999477156
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As",
"As"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
8.045077,
0,
0
],
[
0,
6.4099298,
0.4610602
],
[
0,
0.46105933,
6.8784294
]
] | -30.708415 | -30.708414 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00428164,
0.00962249
],
[
0,
-0.00428164,
-0.00962249
]
] | -0.000002 |
[
11.313,
10.567,
2.807,
2.807
] | 3.572827 |
pbe
| true |
961513a35179f35db1e2b3fb319cf195_10_Re1Mo1As2
| 10 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
Br2TeZr
|
Zr Te Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.32360378,
0.00120758,
0.00318593
],
[
-2.57214474,
5.37382186,
0.00207483
],
[
0.17931893,
1.35271128,
3.56881536
]
] |
agm004274861
|
[
[
-1.196412905,
3.36326657,
1.785445095
],
[
0,
0,
0
],
[
2.751461355,
0.67695943,
1.7860006449999999
],
[
1.37572952,
2.68751472,
0.00263038
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.7866795,
-0.06442458,
-0.16996792
],
[
-0.06442441,
1.0557958,
-0.08033126
],
[
-0.16996747,
-0.08033126,
0.87430876
]
] | -15.736391 | -15.736391 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00046 |
[
3.303,
4.859,
4.859,
9.631
] | 2.9382 |
pbe
| true |
63e1b21e2592851d7cbb30761939ee5e_12_Zr1Te1Br2
| 12 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
Br2TeZr
|
Zr Te Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.96480616,
0.25193813,
-0.02767432
],
[
5.20390515,
6.03497969,
0.02767435
],
[
-5.9394109,
-4.49438039,
2.8330768
]
] |
agm004274862
|
[
[
4.3048754575,
-0.5494916749999998,
1.4027012475
],
[
-4.633232367522381,
-3.870793396662305,
2.8330768029756412
],
[
5.278177122522381,
2.5198719166623054,
1.2024359101400266e-8
],
[
2.9244249525,
2.342029105,
1.4303755825000002
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.7552036,
-0.01326995,
0.02392414
],
[
-0.01326995,
0.776664,
-0.05011367
],
[
0.02392414,
-0.05011367,
0.7230785
]
] | -18.207976 | -18.207975 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.01101382,
0.00525815,
0
],
[
-0.01101382,
-0.00525815,
0
],
[
0,
0,
0
]
] | 0 |
[
3.358,
4.876,
4.876,
9.746
] | 2.132116 |
pbe
| true |
f6269a97ee27ca3cca77b36a0fcb1121_71_Zr1Te1Br2
| 71 |
[
"K",
"Ru",
"Y"
] | 3 |
ABC
|
KRuY
|
K Y Ru
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.794755,
0,
0
],
[
2.3973775,
4.15237963,
0
],
[
2.3973775,
1.38412654,
3.91490106
]
] |
agm004274863
|
[
[
7.1921325000000005,
4.1523796275,
2.936175795
],
[
0,
0,
0
],
[
4.794755,
2.7682530850000004,
1.95745053
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"K",
"Ru",
"Y"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.584879,
0,
0
],
[
0,
2.584879,
0
],
[
0,
0,
2.584879
]
] | -12.017326 | -12.017326 |
[
-0.005,
0.253,
-0.059
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.144396 |
[
7.747,
12.607,
8.974
] | 4.861236 |
pbe
| true |
f0dfc03085d734d5ec462fcceac0b0f1_216_K1Y1Ru1
| 216 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTe2Y
|
Y Te2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.16428008,
-0.01394943,
-0.00825986
],
[
8.48139142,
3.47134319,
-0.00825986
],
[
8.48139142,
1.66179619,
3.047741
]
] |
agm004274864
|
[
[
19.59529719,
3.8393924624999998,
2.27341596
],
[
0.3303730528345912,
0.064731440231157,
0.0383293687146208
],
[
12.733158407165407,
2.494863534768843,
1.4772812712853791
],
[
6.53176573,
1.2797974875,
0.75780532
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Te",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.3273122,
-0.02072603,
-0.01227248
],
[
-0.02072603,
2.4290318,
-0.0024046
],
[
-0.01227248,
-0.0024046,
2.431669
]
] | -23.986469 | -23.98647 |
[
0.411,
0.002,
0.002,
0.169
] |
[
[
0,
0,
0
],
[
-0.00351953,
-0.0006896,
-0.00040833
],
[
0.00351953,
0.0006896,
0.00040833
],
[
0,
0,
0
]
] | 0.818704 |
[
10.473,
3.429,
3.429,
9.097
] | 4.827657 |
pbe
| true |
3fbccb0f9d14c4c732dffb7f824e594f_166_Y1Te2Mo1
| 166 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSbTe2
|
Re Sb Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.4252437,
-0.0223489,
0.05330313
],
[
1.74452196,
2.9477851,
0.05330313
],
[
1.251878,
0.70840527,
9.90034115
]
] |
agm004274865
|
[
[
4.816232745,
2.7253811025,
7.505210557499999
],
[
1.6054109149999998,
0.9084603675,
2.5017368524999997
],
[
1.3378001270530964,
0.757026371279952,
9.3241095515908
],
[
3.1248997029469034,
1.768299633720048,
5.579705303409199
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.877293,
-0.1029604,
0.01210553
],
[
-0.1029604,
3.00098,
0.0068502
],
[
0.01210543,
0.00685015,
3.0298238
]
] | -21.424318 | -21.424318 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00126785,
-0.00071745,
-0.00068925
],
[
0.00126785,
0.00071745,
0.00068925
]
] | 0.00001 |
[
11.176,
2.298,
3.378,
3.378
] | 2.818977 |
pbe
| true |
eaa5cadcab144ae79fabfb82580e4216_12_Re1Sb1Te2
| 12 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSbTe2
|
Re Sb Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.20146037,
0,
0
],
[
0,
3.20146037,
0
],
[
0,
0,
9.60552716
]
] |
agm004274866
|
[
[
1.600730185,
1.600730185,
2.40138179
],
[
1.600730185,
1.600730185,
7.204145369999999
],
[
0,
0,
0.6825735627531799
],
[
0,
0,
4.120190017246819
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.8268433,
0,
0
],
[
0,
2.8268433,
0
],
[
0,
0,
2.5623412
]
] | -21.307594 | -21.307594 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00178467
],
[
0,
0,
0.00178467
]
] | 0 |
[
11.2,
2.316,
3.348,
3.348
] | 3.601112 |
pbe
| true |
0fb5745308e4f40de2742fef8774ea58_123_Re1Sb1Te2
| 123 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSbTe2
|
Re Sb Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.03953833,
0.01794754,
0.03176596
],
[
-1.67794892,
4.75590302,
0.01950445
],
[
1.68364891,
2.33625863,
4.13503408
]
] |
agm004274867
|
[
[
0.0028499950000000496,
3.5460808249999998,
2.077269265
],
[
1.680794705,
2.38692528,
0.025635205
],
[
0,
0,
0
],
[
3.36159362,
1.1771030850000002,
2.08340002
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.5460162,
0.12394854,
0.21938647
],
[
0.12394734,
2.5078962,
-0.02024751
],
[
0.21938436,
-0.02024751,
2.483497
]
] | -19.523349 | -19.52335 |
[
0.574,
-0.008,
-0.001,
-0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.651965 |
[
11.017,
2.412,
3.369,
3.369
] | 3.85796 |
pbe
| true |
9170ceeb7aae8dba4b1eeb5edc70ccba_139_Re1Sb1Te2
| 12 |
[
"As",
"Mo",
"Re"
] | 3 |
ABC
|
AsMoRe
|
Re Mo As
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.05753739,
0.06998618,
-0.04834085
],
[
6.27369593,
2.75656414,
0.01339025
],
[
0.78384141,
-0.89334135,
2.5344526
]
] |
agm004274868
|
[
[
4.865124299078392,
0.3166256559637313,
1.698704311389856
],
[
9.221031578469196,
1.608009819312003,
0.8067195720234079
],
[
0.8127602624524107,
-0.8847678552757342,
2.528530716586736
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
10.302073,
-0.01763466,
0.01218041
],
[
-0.01763466,
10.401711,
0.069316
],
[
0.01218041,
0.069316,
10.454182
]
] | -26.548362 | -26.548363 |
[
0,
0,
0
] |
[
[
0.02881201,
0.00854182,
-0.0059
],
[
-0.02903034,
-0.00860655,
0.00594471
],
[
0.00021833,
0.00006473,
-0.00004471
]
] | 0 |
[
11.249,
10.728,
2.714
] | 3.051741 |
pbe
| true |
6b7782742246850053996190e19fb898_42_Re1Mo1As1
| 42 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSbTe2
|
Re Sb Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.86424513,
-0.00895454,
-0.00527843
],
[
9.25900772,
3.40208586,
-0.00527843
],
[
9.25900772,
1.64287056,
2.97912612
]
] |
agm004274869
|
[
[
14.153906950262444,
2.51139622353438,
1.48039135141551
],
[
21.715483267287333,
3.8530833120022883,
2.271274901952376
],
[
0.2516572736186247,
0.0446527682294148,
0.0263214427433346
],
[
6.452343363831598,
1.1448705162339172,
0.6748661938887794
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.1496744,
0.02041194,
0.01203222
],
[
0.02041194,
3.0382571,
0.00213493
],
[
0.01203222,
0.00213493,
3.035894
]
] | -21.575164 | -21.575165 |
[
0,
0,
0,
0
] |
[
[
-0.00834216,
-0.00148019,
-0.00087253
],
[
-0.00355775,
-0.00063127,
-0.00037211
],
[
0.00294354,
0.00052229,
0.00030787
],
[
0.00895637,
0.00158917,
0.00093677
]
] | 0.000002 |
[
11.191,
2.405,
3.252,
3.393
] | 1.475669 |
pbe
| true |
99998dc82c6429f9297e549d4edb052b_160_Re1Sb1Te2
| 160 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSbTe2
|
Re Sb Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.184433,
0,
0
],
[
0,
3.184433,
0
],
[
0,
0,
10.6137083
]
] |
agm004274870
|
[
[
0,
0,
5.216551021590273
],
[
1.5922165,
1.5922165,
7.049118460562841
],
[
0,
0,
0.048888757034377
],
[
1.5922165,
1.5922165,
3.60600421081251
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.6810007,
0,
0
],
[
0,
2.6810007,
0
],
[
0,
0,
2.483307
]
] | -21.888567 | -21.888567 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00536429
],
[
0,
0,
-0.00190657
],
[
0,
0,
0.00130626
],
[
0,
0,
0.0059646
]
] | -0 |
[
11.253,
2.391,
3.243,
3.38
] | 1.390397 |
pbe
| true |
8470bd693a4c5eb068f8ba02994a5b2b_99_Re1Sb1Te2
| 99 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
Br2TeZr
|
Zr Te Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.81365367,
0,
0
],
[
0,
3.81365367,
0
],
[
0,
0,
8.26394215
]
] |
agm004274871
|
[
[
0,
0,
4.42875014538014
],
[
0,
0,
7.670491109929984
],
[
1.906826835,
1.906826835,
2.842500415749873
],
[
1.906826835,
1.906826835,
5.718113703940002
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.84952295,
0,
0
],
[
0,
0.84952295,
0
],
[
0,
0,
1.0665945
]
] | -17.470619 | -17.47062 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.0055958
],
[
0,
0,
-0.00107648
],
[
0,
0,
0.0032529
],
[
0,
0,
-0.00777221
]
] | -0.000005 |
[
3.404,
4.808,
4.836,
9.736
] | 2.529982 |
pbe
| true |
63e1b21e2592851d7cbb30761939ee5e_99_Zr1Te1Br2
| 99 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
Br2TeZr
|
Zr Te Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.72751057,
0.00847186,
0
],
[
-2.2385587,
5.27193552,
0
],
[
0,
0,
3.32018379
]
] |
agm004274872
|
[
[
2.863755285,
0.00423593,
1.660091895
],
[
0,
0,
0
],
[
1.7444759349999999,
2.6402036900000003,
0
],
[
-1.11927935,
2.63596776,
1.660091895
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.9752873,
0.11926215,
0
],
[
0.11926215,
1.0769857,
0
],
[
0,
0,
1.186707
]
] | -14.844423 | -14.844423 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
3.285,
4.834,
4.834,
9.634
] | 2.609786 |
pbe
| true |
fff7760758aa486d7f6a735e87692eec_65_Zr1Te1Br2
| 65 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
Br2TeZr
|
Zr Te Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.37209254,
0.01652889,
0.00982056
],
[
8.59517906,
3.73621316,
0.00982056
],
[
8.59517906,
1.79523584,
3.27666195
]
] |
agm004274873
|
[
[
12.894688282371174,
2.693254715264941,
1.600183699762329
],
[
0.5250078997929264,
0.1096560049149656,
0.0651515620306728
],
[
6.475021285087534,
1.3524081564146244,
0.8035264823094972
],
[
19.948958522748367,
4.166647958405469,
2.4755928608975006
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.7788086,
0.00394467,
0.00234371
],
[
0.00394467,
0.76074636,
0.00048952
],
[
0.00234371,
0.00048952,
0.76021326
]
] | -17.949871 | -17.949871 |
[
0,
0,
0.001,
0
] |
[
[
-0.01066609,
-0.00222778,
-0.00132362
],
[
0.0119122,
0.00248805,
0.00147826
],
[
-0.00275628,
-0.00057569,
-0.00034204
],
[
0.00151018,
0.00031542,
0.00018741
]
] | 0.000784 |
[
3.376,
4.856,
4.778,
9.863
] | 3.704017 |
pbe
| true |
ed3bd88a9bdeca16191d47b1a261768f_160_Zr1Te1Br2
| 160 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
Br2TeZr
|
Zr Te Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.29850179,
0.09747039,
-0.00079895
],
[
5.87289469,
5.86376503,
0.00079894
],
[
-6.54979422,
-4.25460388,
2.80591803
]
] |
agm004274874
|
[
[
-0.8301925253024773,
-1.8486382958148275,
2.8059180259639818
],
[
1.5106039757766143,
0.6354395587408176,
-1.065952799991811e-9
],
[
4.3223476546588735,
-0.6281590019972909,
1.4025595375669342
],
[
3.1547470331530243,
2.2740030494589454,
1.403358482535037
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.67868096,
-0.06092184,
0.04512872
],
[
-0.06092184,
0.7978812,
-0.10728362
],
[
0.04512872,
-0.10728362,
0.7087728
]
] | -18.153465 | -18.153465 |
[
0,
0,
0,
0
] |
[
[
-0.0093504,
-0.00393327,
0
],
[
0.01413328,
0.0059452,
0
],
[
-0.00117284,
-0.00049336,
0
],
[
-0.00361004,
-0.00151857,
0
]
] | 0.000003 |
[
3.352,
4.884,
4.869,
9.763
] | 0.343103 |
pbe
| true |
d48fa8cd0b35bb787917b314479f1300_44_Zr1Te1Br2
| 44 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
Br2TeZr
|
Zr Te Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
11.55732742,
0.02865441,
0.01679882
],
[
11.04315243,
3.40902076,
0.01679882
],
[
11.04315243,
1.67973296,
2.96651343
]
] |
agm004274875
|
[
[
8.41090807,
1.2793520325,
0.7500277675
],
[
0.9033907395108127,
0.1374114149288088,
0.08055826242498319
],
[
15.918425400489186,
2.4212926500711913,
1.4194972725750168
],
[
25.23272421,
3.8380560975,
2.2500833025
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.6362301,
0.00222854,
0.0013065
],
[
0.00222854,
0.6219179,
0.00019873
],
[
0.0013065,
0.00019873,
0.6216954
]
] | -17.974597 | -17.974598 |
[
0.101,
0.007,
0.007,
0.064
] |
[
[
0,
0,
0
],
[
0.01065832,
0.0016212,
0.00095044
],
[
-0.01065832,
-0.0016212,
-0.00095044
],
[
0,
0,
0
]
] | 0.309002 |
[
3.209,
4.891,
4.891,
9.947
] | 3.678212 |
pbe
| true |
b06c8cc23e4746b9db57e0f8747ab248_166_Zr1Te1Br2
| 166 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTeZr2
|
Zr2 Te Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.70961722,
0,
0
],
[
0,
3.70961722,
0
],
[
0,
0,
7.91210546
]
] |
agm004274876
|
[
[
1.85480861,
1.85480861,
6.658579277661392
],
[
0,
0,
3.2931584949607515
],
[
0,
0,
0.11837823177666361
],
[
1.85480861,
1.85480861,
1.7980421856011932
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.7372752,
0,
0
],
[
0,
1.7372752,
0
],
[
0,
0,
2.0307894
]
] | -24.456844 | -24.456844 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.0017558
],
[
0,
0,
-0.00117298
],
[
0,
0,
0.00940563
],
[
0,
0,
-0.00998845
]
] | -0.000001 |
[
3.459,
4.844,
10.016,
9.92
] | 4.187364 |
pbe
| true |
8ee4305b1020fa316877a6471632b5c5_99_Zr2Te1Br1
| 99 |
[
"Ag",
"P",
"Pb"
] | 4 |
A2BC
|
AgPPb2
|
Ag P Pb2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.61721054,
0,
0
],
[
0,
3.61483536,
0
],
[
0,
0,
7.36591703
]
] |
agm004274877
|
[
[
1.80860527,
1.80741768,
1.8414792575
],
[
1.80860527,
1.80741768,
5.524437772500001
],
[
0,
0,
7.242141412433775
],
[
0,
0,
3.8067341325662247
]
] |
[{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"P",
"Pb",
"Pb"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.385778,
0,
0
],
[
0,
5.683936,
0
],
[
0,
0,
5.722691
]
] | -14.667872 | -14.667872 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00903555
],
[
0,
0,
0.00903555
]
] | 0 |
[
9.467,
2.406,
11.906,
11.906
] | 1.744062 |
pbe
| true |
9ccd179647580bb4a19ccba9d07190e1_123_Ag1P1Pb2
| 47 |
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