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chemical_formula_hill
string
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chemical_formula_anonymous
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C72
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{"input": {"ecut": "500 eV", "van_der_waals_correction": "MBD"}, "keys": {"atomic-forces": "force", "energy": "Energy"}, "hash": "10191680709560952223362553625300021284093418661938638864626498623632815854819204053839755128928561265531533481344886250787022950323664705503025295136499157", "id": "MD_1019168070956095222336255"}
MD_1019168070956095222336255
2024-09-26T13:38:09
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PO_1004896120504301827870636
null
null
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[ "graphite__nvt_md__graphite_3x3x2_temp900__graphite_3x3x2_temp900_step100.xyz__index_0" ]
[ "DS_zn8tf2kmgrdm_0" ]
2024-09-26T17:46:50
1000218317408825374
CO_1000218317408825374
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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2024-09-26T13:47:59
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{'source-publication': 'https://doi.org/10.1103/PhysRevB.100.195419', 'source-data': 'https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar', 'other': None}
null
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DS_zn8tf2kmgrdm_0
Carbon_allotrope_multilayer_graphene_graphite_PRB2019__Wen-Tadmor__DS_zn8tf2kmgrdm_0
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DFT-PBE
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MD_1019168070956095222336255
2024-09-26T13:38:06
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[ "bilayer__defects__nvt_md_sep3.4__AB_41_43_temp300__AB_41_43_temp300_step750.xyz__index_0" ]
[ "DS_zn8tf2kmgrdm_0" ]
2024-09-26T17:46:18
1000761941999454490
CO_1000761941999454490
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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DFT-PBE
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{"input": {"ecut": "500 eV", "van_der_waals_correction": "MBD"}, "keys": {"atomic-forces": "force", "energy": "Energy"}, "hash": "10191680709560952223362553625300021284093418661938638864626498623632815854819204053839755128928561265531533481344886250787022950323664705503025295136499157", "id": "MD_1019168070956095222336255"}
MD_1019168070956095222336255
2024-09-26T13:38:06
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[ "bilayer__defects__nvt_md_sep3.4__AB_40_41_temp900__AB_40_41_temp900_step760.xyz__index_0" ]
[ "DS_zn8tf2kmgrdm_0" ]
2024-09-26T17:46:18
100094182402994043
CO_100094182402994043
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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{'source-publication': 'https://doi.org/10.1103/PhysRevB.100.195419', 'source-data': 'https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar', 'other': None}
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DS_zn8tf2kmgrdm_0
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MD_1019168070956095222336255
2024-09-26T13:38:07
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[ "DS_zn8tf2kmgrdm_0" ]
2024-09-26T17:46:18
1001960553368702363
CO_1001960553368702363
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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MD_1019168070956095222336255
2024-09-26T13:38:08
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[ "DS_zn8tf2kmgrdm_0" ]
2024-09-26T17:46:18
1002098902902313098
CO_1002098902902313098
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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MD_1019168070956095222336255
2024-09-26T13:38:09
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[ "DS_zn8tf2kmgrdm_0" ]
2024-09-26T17:47:34
1002489029261320163
CO_1002489029261320163
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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MD_1019168070956095222336255
2024-09-26T13:38:08
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[ "DS_zn8tf2kmgrdm_0" ]
2024-09-26T17:46:18
1002917332713100169
CO_1002917332713100169
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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DS_zn8tf2kmgrdm_0
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MD_1019168070956095222336255
2024-09-26T13:38:07
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2024-09-26T17:46:18
1004926011829834523
CO_1004926011829834523
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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2024-09-26T13:38:07
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2024-09-26T17:46:18
1005574941332632380
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Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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MD_1019168070956095222336255
2024-09-26T13:38:06
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2024-09-26T17:46:18
1005768981413824305
CO_1005768981413824305
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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MD_1019168070956095222336255
2024-09-26T13:38:07
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2024-09-26T17:46:18
1006719217704164411
CO_1006719217704164411
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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MD_1019168070956095222336255
2024-09-26T13:38:08
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[ "DS_zn8tf2kmgrdm_0" ]
2024-09-26T17:46:18
1006902527471992725
CO_1006902527471992725
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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MD_1019168070956095222336255
2024-09-26T13:38:10
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[ "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.403_scale0.005_perturb1.xyz__index_0" ]
[ "DS_zn8tf2kmgrdm_0" ]
2024-09-26T17:47:34
1007159744898873203
CO_1007159744898873203
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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DS_zn8tf2kmgrdm_0
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MD_1019168070956095222336255
2024-09-26T13:38:10
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2024-09-26T17:47:34
1007945805313791229
CO_1007945805313791229
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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MD_1019168070956095222336255
2024-09-26T13:38:10
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2024-09-26T17:47:34
1007986553407525067
CO_1007986553407525067
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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MD_1019168070956095222336255
2024-09-26T13:38:07
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2024-09-26T17:46:18
1008557563789789449
CO_1008557563789789449
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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DS_zn8tf2kmgrdm_0
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MD_1019168070956095222336255
2024-09-26T13:38:09
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2024-09-26T17:46:18
1009212602340755875
CO_1009212602340755875
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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MD_1019168070956095222336255
2024-09-26T13:38:09
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[ "DS_zn8tf2kmgrdm_0" ]
2024-09-26T17:47:34
1009940286189921686
CO_1009940286189921686
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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MD_1019168070956095222336255
2024-09-26T13:38:05
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[ "bilayer__defects__nvt_md_relaxed__AB_21_24_temp1500__AB_21_24_temp1500_step310.xyz__index_0" ]
[ "DS_zn8tf2kmgrdm_0" ]
2024-09-26T17:46:18
1011360278053327997
CO_1011360278053327997
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
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{'source-publication': 'https://doi.org/10.1103/PhysRevB.100.195419', 'source-data': 'https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar', 'other': None}
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DS_zn8tf2kmgrdm_0
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{"input": {"ecut": "500 eV", "van_der_waals_correction": "MBD"}, "keys": {"atomic-forces": "force", "energy": "Energy"}, "hash": "10191680709560952223362553625300021284093418661938638864626498623632815854819204053839755128928561265531533481344886250787022950323664705503025295136499157", "id": "MD_1019168070956095222336255"}
MD_1019168070956095222336255
2024-09-26T13:38:06
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[ "bilayer__defects__nvt_md_sep3.4__AB_41_temp1500__AB_41_temp1500_step860.xyz__index_0" ]
[ "DS_zn8tf2kmgrdm_0" ]
2024-09-26T17:46:18
1012201621751223916
CO_1012201621751223916
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
[ "Mingjian Wen", "Ellad B. Tadmor" ]
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
[ "C" ]
1
14,218
14,179
656,204
0
14,218
0
0
0
14,218
-365.730968
26,207.881575
0
2024-09-26T13:47:59
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1103/PhysRevB.100.195419', 'source-data': 'https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar', 'other': None}
null
13074732769253559401128316494620772382893215356079883413816818963291128555863474785851410989557155141772212573462991674756351945845357870032586665344809033
DS_zn8tf2kmgrdm_0
Carbon_allotrope_multilayer_graphene_graphite_PRB2019__Wen-Tadmor__DS_zn8tf2kmgrdm_0
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Dataset

Carbon allotrope multilayer graphene graphite PRB2019

Description

The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include:

  • pristine
  • In-plane compressed and stretched monolayers
  • AIMD trajectories
  • defected
  • Configurations from the minimization of a monolayer with a single vacancy
  • AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include:
  • pristine
  • AB-stacked bilayers with compression and stretching in the basal plane
  • Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
  • Twisted bilayers with different twisting angles at various layer separations
  • AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
  • defected
  • Configurations from the minimization of a bilayer with a single vacancy in each layer
  • AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
  • AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds
  • AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include:
  • pristine
  • Graphite with compression and stretching in the basal plane
  • Graphite with compression and stretching along the c-axis
  • AIMD trajectories


Additional details stored in dataset columns prepended with "dataset_".

Dataset authors

Mingjian Wen, Ellad B. Tadmor

Publication

https://doi.org/10.1103/PhysRevB.100.195419

Original data link

https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar

License

CC-BY-4.0

Number of unique molecular configurations

14179

Number of atoms

656204

Elements included

C

Properties included

energy, atomic forces

Cite this dataset

Wen, M., and Tadmor, E. B. Carbon allotrope multilayer graphene graphite PRB2019. ColabFit, 2024. https://doi.org/10.60732/ce311990

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