HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=135",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=133",
"results": [
{
"id": "mp-1103867",
"created_at": "2022-09-04T14:46:07.592266Z",
"structure_string": "K4 Se8 O2\n1.0\n4.337110 4.671796 0.000000\n-4.337110 4.671796 0.000000\n0.000000 1.894003 11.148793\nK Se O\n4 8 2\ndirect\n0.094486 0.648367 0.670836 K\n0.648367 0.094486 0.170836 K\n0.125431 0.504768 0.057547 K\n0.504768 0.125431 0.557547 K\n0.579799 0.524036 0.807623 Se\n0.524036 0.579799 0.307623 Se\n0.669431 0.143124 0.845999 Se\n0.143124 0.669431 0.345999 Se\n0.618030 0.610159 0.594285 Se\n0.610159 0.618030 0.094285 Se\n0.043833 0.087488 0.845070 Se\n0.087488 0.043833 0.345070 Se\n0.157485 0.057783 0.698939 O\n0.057783 0.157485 0.198939 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Se",
"O"
],
"chemical_system": "K-O-Se",
"density": 3.014108808222842,
"density_atomic": 0.030987452957161266,
"volume": 451.7957645423249,
"volume_molar": 19.43412634889784,
"formula_full": "K4 Se8 O2",
"formula_reduced": "K2Se4O",
"formula_anonymous": "AB2C4",
"energy": -53.78832605,
"energy_per_atom": -3.8420232892857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.41432605,
"band_gap": 0.9023,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.265000Z",
"spacegroup": 9
},
{
"id": "mp-1220544",
"created_at": "2022-09-04T14:46:07.628046Z",
"structure_string": "Nd4 Y4 Fe56 B4\n1.0\n8.771461 0.000000 0.000000\n0.000000 8.771461 0.000000\n0.000000 0.000000 12.081795\nNd Y Fe B\n4 4 56 4\ndirect\n0.234897 0.765103 0.500000 Nd\n0.765103 0.234897 0.500000 Nd\n0.265103 0.265103 0.000000 Nd\n0.734897 0.734897 0.000000 Nd\n0.644594 0.644594 0.500000 Y\n0.355406 0.355406 0.500000 Y\n0.855406 0.144594 0.000000 Y\n0.144594 0.855406 0.000000 Y\n0.182225 0.817775 0.252946 Fe\n0.817775 0.182225 0.252946 Fe\n0.317775 0.317775 0.752946 Fe\n0.682225 0.682225 0.752946 Fe\n0.817775 0.182225 0.747054 Fe\n0.182225 0.817775 0.747054 Fe\n0.682225 0.682225 0.247054 Fe\n0.317775 0.317775 0.247054 Fe\n0.402955 0.597045 0.298116 Fe\n0.597045 0.402955 0.298116 Fe\n0.097045 0.097045 0.798116 Fe\n0.902955 0.902955 0.798116 Fe\n0.597045 0.402955 0.701884 Fe\n0.402955 0.597045 0.701884 Fe\n0.902955 0.902955 0.201884 Fe\n0.097045 0.097045 0.201884 Fe\n0.140844 0.536047 0.324197 Fe\n0.859156 0.463953 0.324197 Fe\n0.359156 0.036047 0.824197 Fe\n0.640844 0.963953 0.824197 Fe\n0.859156 0.463953 0.675803 Fe\n0.140844 0.536047 0.675803 Fe\n0.640844 0.963953 0.175803 Fe\n0.359156 0.036047 0.175803 Fe\n0.536047 0.140844 0.324197 Fe\n0.463953 0.859156 0.324197 Fe\n0.036047 0.359156 0.824197 Fe\n0.963953 0.640844 0.824197 Fe\n0.463953 0.859156 0.675803 Fe\n0.536047 0.140844 0.675803 Fe\n0.963953 0.640844 0.175803 Fe\n0.036047 0.359156 0.175803 Fe\n0.500000 0.500000 0.114766 Fe\n0.000000 0.000000 0.614766 Fe\n0.500000 0.500000 0.885234 Fe\n0.000000 0.000000 0.385234 Fe\n0.932505 0.724535 0.372712 Fe\n0.067495 0.275465 0.372712 Fe\n0.567495 0.224535 0.872712 Fe\n0.432505 0.775465 0.872712 Fe\n0.067495 0.275465 0.627288 Fe\n0.932505 0.724535 0.627288 Fe\n0.432505 0.775465 0.127288 Fe\n0.567495 0.224535 0.127288 Fe\n0.724535 0.932505 0.372712 Fe\n0.275465 0.067495 0.372712 Fe\n0.224535 0.567495 0.872712 Fe\n0.775465 0.432505 0.872712 Fe\n0.275465 0.067495 0.627288 Fe\n0.724535 0.932505 0.627288 Fe\n0.775465 0.432505 0.127288 Fe\n0.224535 0.567495 0.127288 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.875046 0.875046 0.500000 B\n0.124954 0.124954 0.500000 B\n0.624954 0.375046 0.000000 B\n0.375046 0.624954 0.000000 B\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Nd",
"Y",
"Fe",
"B"
],
"chemical_system": "B-Fe-Nd-Y",
"density": 7.329793286786578,
"density_atomic": 0.07315324180115258,
"volume": 929.5555237981074,
"volume_molar": 8.232226777276077,
"formula_full": "Nd4 Y4 Fe56 B4",
"formula_reduced": "NdYFe14B",
"formula_anonymous": "ABCD14",
"energy": -551.25990976,
"energy_per_atom": -8.10676337882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.25990976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 124.9992309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.799000Z",
"spacegroup": 136
},
{
"id": "mp-1184582",
"created_at": "2022-09-04T14:46:07.629385Z",
"structure_string": "Hf1 Nb1 Ru2\n1.0\n0.000000 3.215070 3.215070\n3.215070 0.000000 3.215070\n3.215070 3.215070 0.000000\nHf Nb Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Nb",
"Ru"
],
"chemical_system": "Hf-Nb-Ru",
"density": 11.83044695315359,
"density_atomic": 0.06018090253612587,
"volume": 66.46626805902169,
"volume_molar": 10.006730551083017,
"formula_full": "Hf1 Nb1 Ru2",
"formula_reduced": "HfNbRu2",
"formula_anonymous": "ABC2",
"energy": -40.53401118,
"energy_per_atom": -10.133502795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.53401118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.743000Z",
"spacegroup": 225
},
{
"id": "mp-1246765",
"created_at": "2022-09-04T14:46:07.641132Z",
"structure_string": "V16 Te12 N8\n1.0\n6.526137 0.000000 0.000000\n0.000000 10.754636 0.000000\n0.000000 0.000000 9.311777\nV Te N\n16 12 8\ndirect\n0.607360 0.250000 0.913564 V\n0.107360 0.250000 0.586436 V\n0.392640 0.750000 0.086436 V\n0.892640 0.750000 0.413564 V\n0.752771 0.250000 0.436738 V\n0.252771 0.250000 0.063262 V\n0.247229 0.750000 0.563262 V\n0.747229 0.750000 0.936738 V\n0.679297 0.474733 0.051259 V\n0.179297 0.025267 0.448741 V\n0.320703 0.974733 0.948741 V\n0.820703 0.525267 0.551259 V\n0.320703 0.525267 0.948741 V\n0.820703 0.974733 0.551259 V\n0.679297 0.025267 0.051259 V\n0.179297 0.474733 0.448741 V\n0.852475 0.250000 0.157978 Te\n0.352475 0.250000 0.342022 Te\n0.147525 0.750000 0.842022 Te\n0.647525 0.750000 0.657978 Te\n0.555825 0.575291 0.324987 Te\n0.055825 0.924709 0.175013 Te\n0.444175 0.075291 0.675013 Te\n0.944175 0.424709 0.824987 Te\n0.444175 0.424709 0.675013 Te\n0.944175 0.075291 0.824987 Te\n0.555825 0.924709 0.324987 Te\n0.055825 0.575291 0.175013 Te\n0.563193 0.624883 0.974480 N\n0.063193 0.875117 0.525520 N\n0.436807 0.124883 0.025520 N\n0.936807 0.375117 0.474480 N\n0.436807 0.375117 0.025520 N\n0.936807 0.124883 0.474480 N\n0.563193 0.875117 0.974480 N\n0.063193 0.624883 0.525520 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"Te",
"N"
],
"chemical_system": "N-Te-V",
"density": 6.246009186579472,
"density_atomic": 0.05508305659211821,
"volume": 653.5585028727547,
"volume_molar": 10.932836942207205,
"formula_full": "V16 Te12 N8",
"formula_reduced": "V4Te3N2",
"formula_anonymous": "A2B3C4",
"energy": -272.14782449,
"energy_per_atom": -7.559661791388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.19582449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.4003977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.678000Z",
"spacegroup": 62
},
{
"id": "mp-1212598",
"created_at": "2022-09-04T14:46:07.347723Z",
"structure_string": "K8 B8 S12 O48\n1.0\n10.667091 0.000000 0.000000\n0.000000 10.667091 0.000000\n0.000000 0.000000 10.667091\nK B S O\n8 8 12 48\ndirect\n0.817743 0.817743 0.817743 K\n0.682257 0.182257 0.317743 K\n0.182257 0.317743 0.682257 K\n0.317743 0.682257 0.182257 K\n0.049027 0.049027 0.049027 K\n0.450973 0.950973 0.549027 K\n0.950973 0.549027 0.450973 K\n0.549027 0.450973 0.950973 K\n0.517352 0.517352 0.517352 B\n0.982648 0.482648 0.017352 B\n0.482648 0.017352 0.982648 B\n0.017352 0.982648 0.482648 B\n0.277330 0.277330 0.277330 B\n0.222670 0.722670 0.777330 B\n0.722670 0.777330 0.222670 B\n0.777330 0.222670 0.722670 B\n0.044936 0.208939 0.371537 S\n0.455064 0.791061 0.871537 S\n0.955064 0.708939 0.128463 S\n0.371537 0.044936 0.208939 S\n0.544936 0.291061 0.628463 S\n0.871537 0.455064 0.791061 S\n0.128463 0.955064 0.708939 S\n0.628463 0.544936 0.291061 S\n0.208939 0.371537 0.044936 S\n0.708939 0.128463 0.955064 S\n0.291061 0.628463 0.544936 S\n0.791061 0.871537 0.455064 S\n0.224561 0.521481 0.490176 O\n0.275439 0.478519 0.990176 O\n0.775439 0.021481 0.009824 O\n0.490176 0.224561 0.521481 O\n0.724561 0.978519 0.509824 O\n0.990176 0.275439 0.478519 O\n0.009824 0.775439 0.021481 O\n0.509824 0.724561 0.978519 O\n0.521481 0.490176 0.224561 O\n0.021481 0.009824 0.775439 O\n0.978519 0.509824 0.724561 O\n0.478519 0.990176 0.275439 O\n0.982207 0.053215 0.379689 O\n0.517793 0.946785 0.879689 O\n0.017793 0.553215 0.120311 O\n0.379689 0.982207 0.053215 O\n0.482207 0.446785 0.620311 O\n0.879689 0.517793 0.946785 O\n0.120311 0.017793 0.553215 O\n0.620311 0.482207 0.446785 O\n0.053215 0.379689 0.982207 O\n0.553215 0.120311 0.017793 O\n0.446785 0.620311 0.482207 O\n0.946785 0.879689 0.517793 O\n0.204076 0.249241 0.381870 O\n0.295924 0.750759 0.881870 O\n0.795924 0.749241 0.118130 O\n0.381870 0.204076 0.249241 O\n0.704076 0.250759 0.618130 O\n0.881870 0.295924 0.750759 O\n0.118130 0.795924 0.749241 O\n0.618130 0.704076 0.250759 O\n0.249241 0.381870 0.204076 O\n0.749241 0.118130 0.795924 O\n0.250759 0.618130 0.704076 O\n0.750759 0.881870 0.295924 O\n0.001009 0.743399 0.252597 O\n0.498991 0.256601 0.752597 O\n0.998991 0.243399 0.247403 O\n0.252597 0.001009 0.743399 O\n0.501009 0.756601 0.747403 O\n0.752597 0.498991 0.256601 O\n0.247403 0.998991 0.243399 O\n0.747403 0.501009 0.756601 O\n0.743399 0.252597 0.001009 O\n0.243399 0.247403 0.998991 O\n0.756601 0.747403 0.501009 O\n0.256601 0.752597 0.498991 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"B",
"S",
"O"
],
"chemical_system": "B-K-O-S",
"density": 2.1232932437627863,
"density_atomic": 0.06261459735437128,
"volume": 1213.7744745026978,
"volume_molar": 9.617790442566156,
"formula_full": "K8 B8 S12 O48",
"formula_reduced": "K2B2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -492.29483435,
"energy_per_atom": -6.477563609868421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.31883435,
"band_gap": 0.5191000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1063721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.111000Z",
"spacegroup": 198
},
{
"id": "mp-1224053",
"created_at": "2022-09-04T14:46:07.351642Z",
"structure_string": "In2 Cu1 Ag1 Te2 Se2\n1.0\n6.218729 0.045451 0.000000\n0.045803 6.181666 0.000000\n3.132266 3.113558 6.238079\nIn Cu Ag Te Se\n2 1 1 2 2\ndirect\n0.241878 0.741878 0.516245 In\n0.506013 0.506013 0.987974 In\n0.010478 0.010478 0.979043 Cu\n0.739021 0.239021 0.521957 Ag\n0.109748 0.117616 0.235797 Te\n0.654454 0.646587 0.235797 Te\n0.352545 0.882036 0.761593 Se\n0.885862 0.356371 0.761593 Se\n",
"nsites": 8,
"nelements": 5,
"elements": [
"In",
"Cu",
"Ag",
"Te",
"Se"
],
"chemical_system": "Ag-Cu-In-Se-Te",
"density": 5.638061141463206,
"density_atomic": 0.03336226044049385,
"volume": 239.7919054156745,
"volume_molar": 18.05075759402248,
"formula_full": "In2 Cu1 Ag1 Te2 Se2",
"formula_reduced": "In2CuAg(TeSe)2",
"formula_anonymous": "ABC2D2E2",
"energy": -30.17893616,
"energy_per_atom": -3.77236702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.39093616,
"band_gap": 0.0678999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.038000Z",
"spacegroup": 5
},
{
"id": "mp-849712",
"created_at": "2022-09-04T14:46:07.353234Z",
"structure_string": "Li6 V8 O6 F18\n1.0\n5.189679 0.000000 0.000000\n-2.557917 -4.916534 0.000000\n-2.244414 0.819796 -17.117755\nLi V O F\n6 8 6 18\ndirect\n0.935271 0.552171 0.316771 Li\n0.635910 0.325097 0.941151 Li\n0.327517 0.102313 0.548324 Li\n0.803971 0.828472 0.799176 Li\n0.687227 0.918622 0.449961 Li\n0.433329 0.826161 0.072325 Li\n0.979062 0.018018 0.002937 V\n0.747906 0.379138 0.128207 V\n0.533785 0.249277 0.750585 V\n0.503911 0.726026 0.247226 V\n0.758401 0.894908 0.632071 V\n0.248466 0.117013 0.380735 V\n0.036179 0.515127 0.494923 V\n0.214181 0.609194 0.870386 V\n0.788782 0.204703 0.033317 O\n0.701782 0.039178 0.720231 O\n0.687507 0.534505 0.216457 O\n0.809366 0.419048 0.846651 O\n0.171665 0.271718 0.467214 O\n0.274999 0.835992 0.441889 O\n0.727184 0.051660 0.187467 F\n0.742885 0.192365 0.558110 F\n0.719408 0.680412 0.056304 F\n0.703579 0.351229 0.399119 F\n0.831792 0.738785 0.532389 F\n0.800302 0.870494 0.348633 F\n0.311694 0.132245 0.093000 F\n0.774200 0.588037 0.693035 F\n0.226603 0.420865 0.308326 F\n0.670426 0.846694 0.903268 F\n0.208963 0.108564 0.653123 F\n0.191304 0.599511 0.148150 F\n0.344517 0.484258 0.782573 F\n0.331708 0.678047 0.592760 F\n0.292911 0.926702 0.285516 F\n0.255080 0.313220 0.937868 F\n0.238050 0.940732 0.815896 F\n0.171975 0.782008 0.971478 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3728550648868993,
"density_atomic": 0.0870036049074826,
"volume": 436.7635115856202,
"volume_molar": 6.9217140673697255,
"formula_full": "Li6 V8 O6 F18",
"formula_reduced": "Li3V4(OF3)3",
"formula_anonymous": "A3B3C4D9",
"energy": -260.77919642,
"energy_per_atom": -6.862610432105264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.74119642,
"band_gap": 1.1747,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.155000Z",
"spacegroup": 1
},
{
"id": "mp-757755",
"created_at": "2022-09-04T14:46:07.364026Z",
"structure_string": "Cr3 Co1 Te2 P6 O24\n1.0\n7.721636 -4.325211 0.000000\n7.721636 4.325211 0.000000\n5.298904 0.000000 7.088915\nCr Co Te P O\n3 1 2 6 24\ndirect\n0.646355 0.646355 0.646355 Cr\n0.856534 0.856534 0.856534 Cr\n0.352827 0.352827 0.352827 Cr\n0.158036 0.158036 0.158036 Co\n0.013640 0.013640 0.013640 Te\n0.504589 0.504589 0.504589 Te\n0.543822 0.956976 0.248505 P\n0.248505 0.543822 0.956976 P\n0.956976 0.248505 0.543822 P\n0.036587 0.745128 0.462046 P\n0.745128 0.462046 0.036587 P\n0.462046 0.036587 0.745128 P\n0.299734 0.509601 0.114761 O\n0.114761 0.299734 0.509601 O\n0.509601 0.114761 0.299734 O\n0.740708 0.932540 0.086053 O\n0.568669 0.762672 0.421324 O\n0.393222 0.973800 0.202014 O\n0.086053 0.740708 0.932540 O\n0.421324 0.568669 0.762672 O\n0.762672 0.421324 0.568669 O\n0.006216 0.806668 0.609627 O\n0.059481 0.915129 0.258404 O\n0.806668 0.609627 0.006216 O\n0.202014 0.393222 0.973800 O\n0.932540 0.086053 0.740708 O\n0.973800 0.202014 0.393222 O\n0.230369 0.581765 0.433565 O\n0.581765 0.433565 0.230369 O\n0.915129 0.258404 0.059481 O\n0.609627 0.006216 0.806668 O\n0.433565 0.230369 0.581765 O\n0.258404 0.059481 0.915129 O\n0.488958 0.879372 0.700303 O\n0.879372 0.700303 0.488958 O\n0.700303 0.488958 0.879372 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cr",
"Co",
"Te",
"P",
"O"
],
"chemical_system": "Co-Cr-O-P-Te",
"density": 3.646993835233155,
"density_atomic": 0.0760284457528252,
"volume": 473.5069833867049,
"volume_molar": 7.920904735549218,
"formula_full": "Cr3 Co1 Te2 P6 O24",
"formula_reduced": "Cr3CoTe2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -276.09396601000003,
"energy_per_atom": -7.669276833611112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.97096601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9662321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.134000Z",
"spacegroup": 146
},
{
"id": "mp-1105928",
"created_at": "2022-09-04T14:46:07.364541Z",
"structure_string": "Cs2 Hg3 H2 I8 O1\n1.0\n-7.414512 0.000000 2.420408\n-0.002852 0.000000 8.091702\n-3.707256 11.340159 1.210204\nCs Hg H I O\n2 3 2 8 1\ndirect\n0.302683 0.710538 0.248561 Cs\n0.551244 0.710538 0.751439 Cs\n0.875122 0.341650 0.388829 Hg\n0.263951 0.341650 0.611171 Hg\n0.180486 0.267848 0.000000 Hg\n0.727712 0.492379 0.000000 H\n0.587797 0.393604 0.000000 H\n0.065150 0.625380 0.000000 I\n0.266891 0.210008 0.390097 I\n0.656988 0.210008 0.609903 I\n0.728647 0.698902 0.389838 I\n0.118485 0.698902 0.610162 I\n0.881927 0.156224 0.197095 I\n0.079021 0.156224 0.802905 I\n0.526788 0.042441 0.000000 I\n0.597568 0.511225 0.000000 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Hg",
"H",
"I",
"O"
],
"chemical_system": "Cs-H-Hg-I-O",
"density": 4.639820661604372,
"density_atomic": 0.0235195147902534,
"volume": 680.2861429195162,
"volume_molar": 25.604868185867527,
"formula_full": "Cs2 Hg3 H2 I8 O1",
"formula_reduced": "Cs2Hg3H2I8O",
"formula_anonymous": "AB2C2D3E8",
"energy": -42.63970639,
"energy_per_atom": -2.664981649375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.92070639,
"band_gap": 1.77,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.826000Z",
"spacegroup": 8
},
{
"id": "mp-651051",
"created_at": "2022-09-04T14:46:07.370274Z",
"structure_string": "Te8 W12 C60 O60\n1.0\n11.022666 0.000000 0.000000\n0.000000 11.022666 0.000000\n0.000000 0.000000 21.566236\nTe W C O\n8 12 60 60\ndirect\n0.036204 0.118053 0.782283 Te\n0.536204 0.381947 0.967717 Te\n0.118053 0.036204 0.217717 Te\n0.963796 0.881947 0.282283 Te\n0.881947 0.963796 0.717717 Te\n0.381947 0.536204 0.032283 Te\n0.463796 0.618053 0.467717 Te\n0.618053 0.463796 0.532283 Te\n0.813423 0.779838 0.802474 W\n0.720162 0.313423 0.052474 W\n0.779838 0.813423 0.197526 W\n0.279838 0.686577 0.552474 W\n0.211506 0.788494 0.250000 W\n0.686577 0.279838 0.447526 W\n0.711506 0.711506 0.500000 W\n0.220162 0.186577 0.697526 W\n0.186577 0.220162 0.302474 W\n0.788494 0.211506 0.750000 W\n0.288494 0.288494 0.000000 W\n0.313423 0.720162 0.947526 W\n0.724709 0.149812 0.835057 C\n0.843518 0.843518 0.500000 C\n0.112338 0.648424 0.292293 C\n0.165430 0.714087 0.477731 C\n0.268721 0.860738 0.891052 C\n0.275291 0.850188 0.335057 C\n0.231279 0.360738 0.358948 C\n0.149812 0.724709 0.164943 C\n0.661642 0.133821 0.052076 C\n0.860738 0.268721 0.108948 C\n0.148424 0.387662 0.042293 C\n0.768721 0.639262 0.858948 C\n0.224709 0.350188 0.914943 C\n0.133821 0.661642 0.947924 C\n0.214087 0.334570 0.227731 C\n0.156482 0.156482 0.000000 C\n0.725357 0.994436 0.200345 C\n0.351576 0.887662 0.207707 C\n0.145576 0.118048 0.381581 C\n0.360738 0.231279 0.641052 C\n0.343518 0.656482 0.250000 C\n0.354424 0.618048 0.868419 C\n0.665430 0.785913 0.272269 C\n0.618048 0.354424 0.131581 C\n0.866179 0.338358 0.447924 C\n0.612338 0.851576 0.457707 C\n0.387662 0.148424 0.957707 C\n0.854424 0.881952 0.881581 C\n0.494436 0.774643 0.950345 C\n0.656482 0.343518 0.750000 C\n0.338358 0.866179 0.552076 C\n0.285913 0.834570 0.022269 C\n0.851576 0.612338 0.542293 C\n0.881952 0.854424 0.118419 C\n0.366179 0.161642 0.302076 C\n0.645576 0.381952 0.368419 C\n0.350188 0.224709 0.085057 C\n0.648424 0.112338 0.707707 C\n0.994436 0.725357 0.799655 C\n0.334570 0.214087 0.772269 C\n0.639262 0.768721 0.141052 C\n0.850188 0.275291 0.664943 C\n0.775291 0.649812 0.414943 C\n0.161642 0.366179 0.697924 C\n0.505564 0.225357 0.450345 C\n0.785913 0.665430 0.727731 C\n0.274643 0.005564 0.700345 C\n0.774643 0.494436 0.049655 C\n0.005564 0.274643 0.299655 C\n0.714087 0.165430 0.522269 C\n0.633821 0.838358 0.802076 C\n0.731279 0.139262 0.391052 C\n0.649812 0.775291 0.585057 C\n0.225357 0.505564 0.549655 C\n0.887662 0.351576 0.792293 C\n0.139262 0.731279 0.608948 C\n0.834570 0.285913 0.977731 C\n0.118048 0.145576 0.618419 C\n0.838358 0.633821 0.197924 C\n0.381952 0.645576 0.631581 C\n0.185079 0.381501 0.867822 O\n0.618599 0.434317 0.323795 O\n0.618499 0.814921 0.632178 O\n0.871129 0.533495 0.197469 O\n0.437322 0.066326 0.935951 O\n0.057726 0.756498 0.641151 O\n0.933674 0.562678 0.564049 O\n0.942274 0.243502 0.141151 O\n0.743502 0.557726 0.891151 O\n0.305390 0.904805 0.702702 O\n0.881501 0.314921 0.617822 O\n0.033495 0.628871 0.947469 O\n0.934317 0.881401 0.073795 O\n0.565683 0.381401 0.176205 O\n0.118599 0.065683 0.426205 O\n0.095195 0.694610 0.797298 O\n0.224015 0.405187 0.187683 O\n0.594813 0.775985 0.312317 O\n0.256498 0.442274 0.391151 O\n0.062678 0.566326 0.314049 O\n0.275985 0.905187 0.062317 O\n0.562678 0.933674 0.435951 O\n0.966505 0.371129 0.447469 O\n0.371129 0.966505 0.552531 O\n0.314921 0.881501 0.382178 O\n0.628871 0.033495 0.052531 O\n0.566326 0.062678 0.685951 O\n0.417780 0.582220 0.250000 O\n0.685079 0.118499 0.882178 O\n0.814921 0.618499 0.367822 O\n0.405187 0.224015 0.812317 O\n0.724015 0.094813 0.562317 O\n0.582220 0.417780 0.750000 O\n0.118499 0.685079 0.117822 O\n0.881401 0.934317 0.926205 O\n0.917780 0.917780 0.500000 O\n0.904805 0.305390 0.297298 O\n0.065683 0.118599 0.573795 O\n0.381501 0.185079 0.132178 O\n0.905187 0.275985 0.937683 O\n0.404805 0.194610 0.452702 O\n0.066326 0.437322 0.064049 O\n0.775985 0.594813 0.687683 O\n0.694610 0.095195 0.202702 O\n0.466505 0.128871 0.302531 O\n0.595195 0.805390 0.952702 O\n0.937322 0.433674 0.814049 O\n0.243502 0.942274 0.858849 O\n0.128871 0.466505 0.697469 O\n0.194610 0.404805 0.547298 O\n0.094813 0.724015 0.437683 O\n0.082220 0.082220 0.000000 O\n0.756498 0.057726 0.358849 O\n0.533495 0.871129 0.802531 O\n0.442274 0.256498 0.608849 O\n0.557726 0.743502 0.108849 O\n0.381401 0.565683 0.823795 O\n0.805390 0.595195 0.047298 O\n0.433674 0.937322 0.185951 O\n0.434317 0.618599 0.676205 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Te",
"W",
"C",
"O"
],
"chemical_system": "C-O-Te-W",
"density": 3.1100009196702234,
"density_atomic": 0.05342941096895267,
"volume": 2620.2796823149088,
"volume_molar": 11.271209341048902,
"formula_full": "Te8 W12 C60 O60",
"formula_reduced": "Te2W3(CO)15",
"formula_anonymous": "A2B3C15D15",
"energy": -1133.82274749,
"energy_per_atom": -8.098733910642856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1035.97074749,
"band_gap": 1.2205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0458577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.728000Z",
"spacegroup": 92
},
{
"id": "mp-1016840",
"created_at": "2022-09-04T14:46:07.375935Z",
"structure_string": "Hg1 Os1 O3\n1.0\n3.954635 0.000000 0.000000\n0.000000 3.954635 0.000000\n0.000000 0.000000 3.954635\nHg Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Hg",
"Os",
"O"
],
"chemical_system": "Hg-O-Os",
"density": 11.781877746005883,
"density_atomic": 0.08084455729967273,
"volume": 61.847082438291004,
"volume_molar": 7.44903672077425,
"formula_full": "Hg1 Os1 O3",
"formula_reduced": "HgOsO3",
"formula_anonymous": "ABC3",
"energy": -30.63668908,
"energy_per_atom": -6.127337816,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.575689080000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.661000Z",
"spacegroup": 221
},
{
"id": "mp-22897",
"created_at": "2022-09-04T14:46:07.429075Z",
"structure_string": "Hg2 Cl2\n1.0\n-2.373122 2.373122 5.562252\n2.373122 -2.373122 5.562252\n2.373122 2.373122 -5.562252\nHg Cl\n2 2\ndirect\n0.882746 0.882746 0.000000 Hg\n0.117254 0.117254 0.000000 Hg\n0.663199 0.663199 0.000000 Cl\n0.336801 0.336801 0.000000 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg",
"density": 6.256326938720107,
"density_atomic": 0.03192340503939754,
"volume": 125.29991694380632,
"volume_molar": 18.864343426297765,
"formula_full": "Hg2 Cl2",
"formula_reduced": "HgCl",
"formula_anonymous": "AB",
"energy": -7.705641959999999,
"energy_per_atom": -1.9264104899999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.47764196,
"band_gap": 2.7243000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.737000Z",
"spacegroup": 139
}
]
}