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=is_gap_direct&page=12134",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12132",
"results": [
{
"id": "mp-1172875",
"created_at": "2022-09-04T14:44:03.817923Z",
"structure_string": "Mn32 O48\n1.0\n9.580269 0.000000 0.000000\n0.000000 9.608742 0.000000\n0.000000 0.000000 9.658434\nMn O\n32 48\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.509136 0.758839 0.285941 Mn\n0.490864 0.258839 0.214059 Mn\n0.990864 0.241161 0.785941 Mn\n0.009136 0.741161 0.714059 Mn\n0.490864 0.241161 0.714059 Mn\n0.509136 0.741161 0.785941 Mn\n0.009136 0.758839 0.214059 Mn\n0.990864 0.258839 0.285941 Mn\n0.256414 0.787943 0.999876 Mn\n0.743586 0.287943 0.500124 Mn\n0.243586 0.212057 0.499876 Mn\n0.756414 0.712057 0.000124 Mn\n0.743586 0.212057 0.000124 Mn\n0.256414 0.712057 0.499876 Mn\n0.756414 0.787943 0.500124 Mn\n0.243586 0.287943 0.999876 Mn\n0.215751 0.511796 0.246639 Mn\n0.784249 0.011796 0.253361 Mn\n0.284249 0.488204 0.746639 Mn\n0.715751 0.988204 0.753361 Mn\n0.784249 0.488204 0.753361 Mn\n0.215751 0.988204 0.746639 Mn\n0.715751 0.511796 0.253361 Mn\n0.284249 0.011796 0.246639 Mn\n0.148653 0.923250 0.125336 O\n0.851347 0.423250 0.374664 O\n0.351347 0.076750 0.625336 O\n0.648653 0.576750 0.874664 O\n0.851347 0.076750 0.874664 O\n0.148653 0.576750 0.625336 O\n0.648653 0.923250 0.374664 O\n0.351347 0.423250 0.125336 O\n0.093362 0.639767 0.352725 O\n0.906638 0.139767 0.147275 O\n0.406638 0.360233 0.852725 O\n0.593362 0.860233 0.647275 O\n0.906638 0.360233 0.647275 O\n0.093362 0.860233 0.852725 O\n0.593362 0.639767 0.147275 O\n0.406638 0.139767 0.352725 O\n0.377278 0.857900 0.416654 O\n0.622722 0.357900 0.083346 O\n0.122722 0.142100 0.916654 O\n0.877278 0.642100 0.583346 O\n0.622722 0.142100 0.583346 O\n0.377278 0.642100 0.916654 O\n0.877278 0.857900 0.083346 O\n0.122722 0.357900 0.416654 O\n0.361212 0.585850 0.372296 O\n0.638788 0.085850 0.127704 O\n0.138788 0.414150 0.872296 O\n0.861212 0.914150 0.627704 O\n0.638788 0.414150 0.627704 O\n0.361212 0.914150 0.872296 O\n0.861212 0.585850 0.127704 O\n0.138788 0.085850 0.372296 O\n0.419630 0.878812 0.146192 O\n0.580370 0.378812 0.353808 O\n0.080370 0.121188 0.646192 O\n0.919630 0.621188 0.853808 O\n0.580370 0.121188 0.853808 O\n0.419630 0.621188 0.646192 O\n0.919630 0.878812 0.353808 O\n0.080370 0.378812 0.146192 O\n0.138498 0.653634 0.088196 O\n0.861502 0.153634 0.411804 O\n0.361502 0.346366 0.588196 O\n0.638498 0.846366 0.911804 O\n0.861502 0.346366 0.911804 O\n0.138498 0.846366 0.588196 O\n0.638498 0.653634 0.411804 O\n0.361502 0.153634 0.088196 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.717691499808666,
"density_atomic": 0.0899785591558999,
"volume": 889.1007007723838,
"volume_molar": 6.69286196233242,
"formula_full": "Mn32 O48",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy": -691.80020507,
"energy_per_atom": -8.647502563375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.44820507,
"band_gap": 0.0721000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 128.0030446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.282000Z",
"spacegroup": 61
},
{
"id": "mp-773599",
"created_at": "2022-09-04T14:44:02.978859Z",
"structure_string": "Na4 Sb12 O32\n1.0\n5.263092 0.000000 0.000000\n0.000000 7.574993 0.000000\n0.000000 4.562885 14.767969\nNa Sb O\n4 12 32\ndirect\n0.760391 0.268262 0.078496 Na\n0.260391 0.731738 0.421504 Na\n0.739609 0.268262 0.578496 Na\n0.239609 0.731738 0.921504 Na\n0.264657 0.022403 0.165252 Sb\n0.760307 0.760215 0.083966 Sb\n0.261207 0.513202 0.161954 Sb\n0.764657 0.977597 0.334748 Sb\n0.761207 0.486798 0.338046 Sb\n0.260307 0.239785 0.416034 Sb\n0.739693 0.760215 0.583966 Sb\n0.238793 0.513202 0.661954 Sb\n0.235343 0.022403 0.665252 Sb\n0.738793 0.486798 0.838046 Sb\n0.239693 0.239785 0.916034 Sb\n0.735343 0.977597 0.834748 Sb\n0.112677 0.130130 0.039853 O\n0.580617 0.973705 0.100838 O\n0.452547 0.645179 0.052170 O\n0.946424 0.524598 0.092837 O\n0.394720 0.275418 0.157117 O\n0.938601 0.085650 0.216557 O\n0.091540 0.777926 0.158298 O\n0.438601 0.914350 0.283443 O\n0.589711 0.590119 0.216491 O\n0.894720 0.724582 0.342883 O\n0.089711 0.409881 0.283509 O\n0.591540 0.222074 0.341702 O\n0.080617 0.026295 0.399162 O\n0.612677 0.869870 0.460147 O\n0.446424 0.475402 0.407163 O\n0.047453 0.645179 0.552170 O\n0.952547 0.354821 0.447830 O\n0.553576 0.524598 0.592837 O\n0.387323 0.130130 0.539853 O\n0.919383 0.973705 0.600838 O\n0.408460 0.777926 0.658298 O\n0.910289 0.590119 0.716491 O\n0.105280 0.275418 0.657117 O\n0.410289 0.409881 0.783509 O\n0.561399 0.085650 0.716557 O\n0.908460 0.222074 0.841702 O\n0.061399 0.914350 0.783443 O\n0.605280 0.724582 0.842883 O\n0.053576 0.475402 0.907163 O\n0.547453 0.354821 0.947830 O\n0.419383 0.026295 0.899162 O\n0.887323 0.869870 0.960147 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"Sb",
"O"
],
"chemical_system": "Na-O-Sb",
"density": 5.824220070761362,
"density_atomic": 0.08152621273772355,
"volume": 588.7676906373647,
"volume_molar": 7.386753974913217,
"formula_full": "Na4 Sb12 O32",
"formula_reduced": "NaSb3O8",
"formula_anonymous": "AB3C8",
"energy": -303.76729464,
"energy_per_atom": -6.328485305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.78329464,
"band_gap": 1.4912,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.119000Z",
"spacegroup": 14
},
{
"id": "mp-667380",
"created_at": "2022-09-04T14:44:00.105525Z",
"structure_string": "Rb12 Nd8 N36 O108\n1.0\n13.918758 0.000000 0.000000\n0.000000 13.918758 0.000000\n0.000000 0.000000 13.918758\nRb Nd N O\n12 8 36 108\ndirect\n0.875000 0.804025 0.554025 Rb\n0.554025 0.875000 0.804025 Rb\n0.304025 0.945975 0.125000 Rb\n0.945975 0.125000 0.304025 Rb\n0.695975 0.445975 0.375000 Rb\n0.125000 0.304025 0.945975 Rb\n0.054025 0.625000 0.195975 Rb\n0.804025 0.554025 0.875000 Rb\n0.195975 0.054025 0.625000 Rb\n0.375000 0.695975 0.445975 Rb\n0.445975 0.375000 0.695975 Rb\n0.625000 0.195975 0.054025 Rb\n0.444398 0.555602 0.055602 Nd\n0.305602 0.305602 0.305602 Nd\n0.555602 0.055602 0.444398 Nd\n0.944398 0.944398 0.944398 Nd\n0.805602 0.194398 0.694398 Nd\n0.694398 0.805602 0.194398 Nd\n0.194398 0.694398 0.805602 Nd\n0.055602 0.444398 0.555602 Nd\n0.732808 0.875000 0.982808 N\n0.075850 0.861357 0.095349 N\n0.361357 0.404651 0.924150 N\n0.325850 0.845349 0.888643 N\n0.345349 0.611357 0.674150 N\n0.875000 0.982808 0.732808 N\n0.674150 0.345349 0.611357 N\n0.625000 0.017192 0.232808 N\n0.638643 0.904651 0.575850 N\n0.482808 0.767192 0.125000 N\n0.138643 0.595349 0.424150 N\n0.017192 0.232808 0.625000 N\n0.845349 0.888643 0.325850 N\n0.375000 0.517192 0.267192 N\n0.125000 0.482808 0.767192 N\n0.174150 0.154651 0.388643 N\n0.904651 0.575850 0.638643 N\n0.404651 0.924150 0.361357 N\n0.924150 0.361357 0.404651 N\n0.982808 0.732808 0.875000 N\n0.654651 0.111357 0.825850 N\n0.517192 0.267192 0.375000 N\n0.095349 0.075850 0.861357 N\n0.767192 0.125000 0.482808 N\n0.611357 0.674150 0.345349 N\n0.888643 0.325850 0.845349 N\n0.232808 0.625000 0.017192 N\n0.575850 0.638643 0.904651 N\n0.154651 0.388643 0.174150 N\n0.388643 0.174150 0.154651 N\n0.825850 0.654651 0.111357 N\n0.267192 0.375000 0.517192 N\n0.595349 0.424150 0.138643 N\n0.861357 0.095349 0.075850 N\n0.424150 0.138643 0.595349 N\n0.111357 0.825850 0.654651 N\n0.842784 0.630027 0.673535 O\n0.423535 0.119973 0.092784 O\n0.925290 0.243506 0.826917 O\n0.453750 0.899854 0.435519 O\n0.245245 0.403818 0.599828 O\n0.006494 0.324710 0.423083 O\n0.130027 0.826465 0.157216 O\n0.150172 0.653818 0.995245 O\n0.849828 0.153818 0.504755 O\n0.375000 0.451627 0.201627 O\n0.064481 0.546250 0.399854 O\n0.953750 0.600146 0.564481 O\n0.173083 0.425290 0.256494 O\n0.592784 0.076465 0.880027 O\n0.326917 0.574710 0.756494 O\n0.403818 0.599828 0.245245 O\n0.074710 0.743506 0.673083 O\n0.092784 0.423535 0.119973 O\n0.495245 0.349828 0.346182 O\n0.399854 0.064481 0.546250 O\n0.576465 0.619973 0.407216 O\n0.673083 0.074710 0.743506 O\n0.796250 0.814481 0.350146 O\n0.425290 0.256494 0.173083 O\n0.814481 0.350146 0.796250 O\n0.493506 0.675290 0.923083 O\n0.423083 0.006494 0.324710 O\n0.548373 0.701627 0.125000 O\n0.099828 0.254755 0.596182 O\n0.175290 0.576917 0.506494 O\n0.400172 0.745245 0.096182 O\n0.576917 0.506494 0.175290 O\n0.650172 0.846182 0.004755 O\n0.625000 0.951627 0.298373 O\n0.564481 0.953750 0.600146 O\n0.869973 0.326465 0.342784 O\n0.153818 0.504755 0.849828 O\n0.875000 0.048373 0.798373 O\n0.380027 0.907216 0.923535 O\n0.506494 0.175290 0.576917 O\n0.369973 0.173535 0.657216 O\n0.600146 0.564481 0.953750 O\n0.899854 0.435519 0.453750 O\n0.157216 0.130027 0.826465 O\n0.630027 0.673535 0.842784 O\n0.407216 0.576465 0.619973 O\n0.993506 0.824710 0.076917 O\n0.675290 0.923083 0.493506 O\n0.619973 0.407216 0.576465 O\n0.349828 0.346182 0.495245 O\n0.048373 0.798373 0.875000 O\n0.076917 0.993506 0.824710 O\n0.907216 0.923535 0.380027 O\n0.824710 0.076917 0.993506 O\n0.703750 0.185519 0.850146 O\n0.935519 0.046250 0.100146 O\n0.826465 0.157216 0.130027 O\n0.599828 0.245245 0.403818 O\n0.701627 0.125000 0.548373 O\n0.342784 0.869973 0.326465 O\n0.203750 0.314481 0.149854 O\n0.185519 0.850146 0.703750 O\n0.649854 0.296250 0.685519 O\n0.451627 0.201627 0.375000 O\n0.119973 0.092784 0.423535 O\n0.756494 0.326917 0.574710 O\n0.995245 0.150172 0.653818 O\n0.296250 0.685519 0.649854 O\n0.004755 0.650172 0.846182 O\n0.504755 0.849828 0.153818 O\n0.346182 0.495245 0.349828 O\n0.546250 0.399854 0.064481 O\n0.798373 0.875000 0.048373 O\n0.125000 0.548373 0.701627 O\n0.903818 0.900172 0.754755 O\n0.923083 0.493506 0.675290 O\n0.900172 0.754755 0.903818 O\n0.850146 0.703750 0.185519 O\n0.657216 0.369973 0.173535 O\n0.350146 0.796250 0.814481 O\n0.743506 0.673083 0.074710 O\n0.201627 0.375000 0.451627 O\n0.826917 0.925290 0.243506 O\n0.173535 0.657216 0.369973 O\n0.149854 0.203750 0.314481 O\n0.673535 0.842784 0.630027 O\n0.298373 0.625000 0.951627 O\n0.435519 0.453750 0.899854 O\n0.596182 0.099828 0.254755 O\n0.880027 0.592784 0.076465 O\n0.745245 0.096182 0.400172 O\n0.314481 0.149854 0.203750 O\n0.923535 0.380027 0.907216 O\n0.685519 0.649854 0.296250 O\n0.243506 0.826917 0.925290 O\n0.951627 0.298373 0.625000 O\n0.754755 0.903818 0.900172 O\n0.574710 0.756494 0.326917 O\n0.653818 0.995245 0.150172 O\n0.254755 0.596182 0.099828 O\n0.096182 0.400172 0.745245 O\n0.324710 0.423083 0.006494 O\n0.256494 0.173083 0.425290 O\n0.046250 0.100146 0.935519 O\n0.326465 0.342784 0.869973 O\n0.846182 0.004755 0.650172 O\n0.076465 0.880027 0.592784 O\n0.100146 0.935519 0.046250 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Rb",
"Nd",
"N",
"O"
],
"chemical_system": "N-Nd-O-Rb",
"density": 2.7167906709607785,
"density_atomic": 0.060819437064497654,
"volume": 2696.506378809157,
"volume_molar": 9.901671325260137,
"formula_full": "Rb12 Nd8 N36 O108",
"formula_reduced": "Rb3Nd2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1125.56552327,
"energy_per_atom": -6.863204410182927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1051.36952327,
"band_gap": 3.3452,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.444000Z",
"spacegroup": 212
},
{
"id": "mp-3172",
"created_at": "2022-09-04T14:44:03.245625Z",
"structure_string": "Ag12 Au4 Se8\n1.0\n-5.069624 5.069624 5.069624\n5.069624 -5.069624 5.069624\n5.069624 5.069624 -5.069624\nAg Au Se\n12 4 8\ndirect\n0.250000 0.128097 0.878097 Ag\n0.128097 0.878097 0.250000 Ag\n0.878097 0.250000 0.128097 Ag\n0.128097 0.750000 0.878097 Ag\n0.621903 0.750000 0.371903 Ag\n0.371903 0.250000 0.621903 Ag\n0.878097 0.128097 0.750000 Ag\n0.621903 0.371903 0.250000 Ag\n0.750000 0.878097 0.128097 Ag\n0.250000 0.621903 0.371903 Ag\n0.750000 0.371903 0.621903 Ag\n0.371903 0.621903 0.750000 Ag\n0.250000 0.250000 0.250000 Au\n0.000000 0.250000 0.500000 Au\n0.250000 0.500000 0.000000 Au\n0.500000 0.000000 0.250000 Au\n0.500000 0.000000 0.964890 Se\n0.964890 0.500000 0.000000 Se\n0.500000 0.000000 0.535110 Se\n0.000000 0.535110 0.500000 Se\n0.964890 0.964890 0.964890 Se\n0.535110 0.500000 0.000000 Se\n0.535110 0.535110 0.535110 Se\n0.000000 0.964890 0.500000 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ag",
"Au",
"Se"
],
"chemical_system": "Ag-Au-Se",
"density": 8.647011698989376,
"density_atomic": 0.04604940255840789,
"volume": 521.1794000923032,
"volume_molar": 13.07756545236753,
"formula_full": "Ag12 Au4 Se8",
"formula_reduced": "Ag3AuSe2",
"formula_anonymous": "AB2C3",
"energy": -80.90947557,
"energy_per_atom": -3.3712281487499998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.13347557,
"band_gap": 0.0234999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010733,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.208000Z",
"spacegroup": 214
},
{
"id": "mp-23212",
"created_at": "2022-09-04T14:43:58.859804Z",
"structure_string": "Cu8 Br8\n1.0\n6.931632 0.000000 0.000000\n0.000000 6.931632 0.000000\n0.000000 0.000000 6.931632\nCu Br\n8 8\ndirect\n0.628779 0.628779 0.628779 Cu\n0.871221 0.371221 0.128779 Cu\n0.128779 0.871221 0.371221 Cu\n0.371221 0.128779 0.871221 Cu\n0.371221 0.371221 0.371221 Cu\n0.128779 0.628779 0.871221 Cu\n0.871221 0.128779 0.628779 Cu\n0.628779 0.871221 0.128779 Cu\n0.154883 0.154883 0.154883 Br\n0.345117 0.845117 0.654883 Br\n0.654883 0.345117 0.845117 Br\n0.845117 0.654883 0.345117 Br\n0.845117 0.845117 0.845117 Br\n0.654883 0.154883 0.345117 Br\n0.345117 0.654883 0.154883 Br\n0.154883 0.345117 0.654883 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cu",
"Br"
],
"chemical_system": "Br-Cu",
"density": 5.721806188333516,
"density_atomic": 0.04804116037572853,
"volume": 333.0477422873316,
"volume_molar": 12.53537739909072,
"formula_full": "Cu8 Br8",
"formula_reduced": "CuBr",
"formula_anonymous": "AB",
"energy": -53.18710016,
"energy_per_atom": -3.32419376,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.91510016,
"band_gap": 0.1702000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.228000Z",
"spacegroup": 205
},
{
"id": "mp-1205670",
"created_at": "2022-09-04T14:43:52.903205Z",
"structure_string": "Ba2 Pr1 Ta1 O6\n1.0\n0.000000 4.367449 4.367449\n4.367449 0.000000 4.367449\n4.367449 4.367449 0.000000\nBa Pr Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ta\n0.769679 0.230321 0.230321 O\n0.230321 0.769679 0.769679 O\n0.230321 0.769679 0.230321 O\n0.769679 0.230321 0.769679 O\n0.230321 0.230321 0.769679 O\n0.769679 0.769679 0.230321 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Ta",
"O"
],
"chemical_system": "Ba-O-Pr-Ta",
"density": 6.901747578754598,
"density_atomic": 0.06001868521705332,
"volume": 166.6147794446964,
"volume_molar": 10.033776545123164,
"formula_full": "Ba2 Pr1 Ta1 O6",
"formula_reduced": "Ba2PrTaO6",
"formula_anonymous": "ABC2D6",
"energy": -84.76449687,
"energy_per_atom": -8.476449687,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.64249687,
"band_gap": 3.3056,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.793000Z",
"spacegroup": 225
},
{
"id": "mp-26702",
"created_at": "2022-09-04T14:43:51.889510Z",
"structure_string": "Li4 Sn8 P12 O48\n1.0\n8.804732 0.000000 0.000000\n0.000000 8.614772 0.000000\n0.000000 8.448986 12.308697\nLi Sn P O\n4 8 12 48\ndirect\n0.096032 0.228689 0.696752 Li\n0.596032 0.771311 0.803248 Li\n0.403968 0.228689 0.196752 Li\n0.903968 0.771311 0.303248 Li\n0.532441 0.150019 0.605843 Sn\n0.469676 0.642443 0.115563 Sn\n0.032441 0.849981 0.894157 Sn\n0.969676 0.357557 0.384437 Sn\n0.030324 0.642443 0.615563 Sn\n0.967559 0.150019 0.105843 Sn\n0.530324 0.357557 0.884437 Sn\n0.467559 0.849981 0.394157 Sn\n0.247406 0.465537 0.495387 P\n0.112187 0.744804 0.147689 P\n0.386088 0.037947 0.849118 P\n0.886088 0.962053 0.650882 P\n0.612187 0.255196 0.352311 P\n0.747406 0.534463 0.004613 P\n0.252594 0.465537 0.995387 P\n0.387813 0.744804 0.647689 P\n0.113912 0.037947 0.349118 P\n0.613912 0.962053 0.150882 P\n0.887813 0.255196 0.852311 P\n0.752594 0.534463 0.504613 P\n0.874204 0.518063 0.434276 O\n0.578285 0.763437 0.180757 O\n0.889623 0.048273 0.887413 O\n0.687543 0.341862 0.594471 O\n0.364280 0.328641 0.582068 O\n0.005040 0.631228 0.248197 O\n0.212476 0.041405 0.824972 O\n0.416387 0.885264 0.968433 O\n0.273443 0.661606 0.181904 O\n0.175153 0.369322 0.445002 O\n0.053325 0.726440 0.056853 O\n0.483177 0.999049 0.776152 O\n0.983177 0.000951 0.723848 O\n0.553325 0.273560 0.443147 O\n0.675153 0.630678 0.054998 O\n0.773443 0.338394 0.318096 O\n0.916387 0.114736 0.531567 O\n0.712476 0.958595 0.675028 O\n0.505040 0.368772 0.251803 O\n0.864280 0.671359 0.917932 O\n0.187543 0.658138 0.905529 O\n0.389623 0.951727 0.612587 O\n0.078285 0.236563 0.319243 O\n0.374204 0.481937 0.065724 O\n0.625796 0.518063 0.934276 O\n0.921715 0.763437 0.680757 O\n0.610377 0.048273 0.387413 O\n0.812457 0.341862 0.094471 O\n0.135720 0.328641 0.082068 O\n0.494960 0.631228 0.748197 O\n0.287524 0.041405 0.324972 O\n0.083613 0.885264 0.468433 O\n0.226557 0.661606 0.681904 O\n0.324847 0.369322 0.945002 O\n0.446675 0.726440 0.556853 O\n0.016823 0.999049 0.276152 O\n0.516823 0.000951 0.223848 O\n0.946675 0.273560 0.943147 O\n0.824847 0.630678 0.554998 O\n0.726557 0.338394 0.818096 O\n0.583613 0.114736 0.031567 O\n0.787524 0.958595 0.175028 O\n0.994960 0.368772 0.751803 O\n0.635720 0.671359 0.417932 O\n0.312457 0.658138 0.405529 O\n0.110377 0.951727 0.112587 O\n0.421715 0.236563 0.819243 O\n0.125796 0.481937 0.565724 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.76546426212307,
"density_atomic": 0.07711883963108723,
"volume": 933.6240060720028,
"volume_molar": 7.808909974278743,
"formula_full": "Li4 Sn8 P12 O48",
"formula_reduced": "LiSn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -524.09299624,
"energy_per_atom": -7.2790693922222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.11699624,
"band_gap": 3.3207000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.768000Z",
"spacegroup": 14
},
{
"id": "mp-642739",
"created_at": "2022-09-04T14:43:52.512310Z",
"structure_string": "Cs1 Ge1 Br3\n1.0\n4.107613 4.078696 0.000000\n-4.107613 4.078696 0.000000\n0.000000 0.255815 5.722364\nCs Ge Br\n1 1 3\ndirect\n0.101017 0.101017 0.593461 Cs\n0.630918 0.630918 0.129674 Ge\n0.591207 0.591207 0.578355 Br\n0.615666 0.075392 0.102805 Br\n0.075392 0.615666 0.102805 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Ge",
"Br"
],
"chemical_system": "Br-Cs-Ge",
"density": 3.8560615897360915,
"density_atomic": 0.026076762535420076,
"volume": 191.7415934285745,
"volume_molar": 23.093897303471337,
"formula_full": "Cs1 Ge1 Br3",
"formula_reduced": "CsGeBr3",
"formula_anonymous": "ABC3",
"energy": -17.67233295,
"energy_per_atom": -3.53446659,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.07033295,
"band_gap": 1.4434000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.476000Z",
"spacegroup": 8
},
{
"id": "mp-554238",
"created_at": "2022-09-04T14:43:58.863076Z",
"structure_string": "Cu2 Bi2 S2 Cl4\n1.0\n2.029829 -6.514279 0.000000\n2.029829 6.514279 0.000000\n0.000000 0.000000 8.484032\nCu Bi S Cl\n2 2 2 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.297678 0.702322 0.250000 Bi\n0.702322 0.297678 0.750000 Bi\n0.063191 0.936809 0.750000 S\n0.936809 0.063191 0.250000 S\n0.648425 0.351575 0.063013 Cl\n0.648425 0.351575 0.436987 Cl\n0.351575 0.648425 0.936987 Cl\n0.351575 0.648425 0.563013 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"S",
"Cl"
],
"chemical_system": "Bi-Cl-Cu-S",
"density": 5.558120087502725,
"density_atomic": 0.04456992450479291,
"volume": 224.36654562707707,
"volume_molar": 13.511669196012207,
"formula_full": "Cu2 Bi2 S2 Cl4",
"formula_reduced": "CuBiSCl2",
"formula_anonymous": "ABCD2",
"energy": -40.79891331,
"energy_per_atom": -4.079891331000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.33691331,
"band_gap": 0.2919,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.092000Z",
"spacegroup": 63
},
{
"id": "mp-1199230",
"created_at": "2022-09-04T14:43:57.862452Z",
"structure_string": "In2 Si8 H76 C28 Cl2\n1.0\n9.682889 0.000000 0.000000\n4.773802 11.309873 0.000000\n4.427502 1.182498 11.739621\nIn Si H C Cl\n2 8 76 28 2\ndirect\n0.016885 0.493197 0.341612 In\n0.983115 0.506803 0.658388 In\n0.253472 0.204100 0.283553 Si\n0.746528 0.795900 0.716447 Si\n0.872652 0.268037 0.366232 Si\n0.127348 0.731963 0.633768 Si\n0.187002 0.680400 0.145749 Si\n0.812998 0.319600 0.854251 Si\n0.809865 0.740942 0.207374 Si\n0.190135 0.259058 0.792626 Si\n0.049214 0.346192 0.205932 H\n0.950786 0.653808 0.794068 H\n0.196504 0.091130 0.475397 H\n0.803496 0.908870 0.524603 H\n0.401109 0.062843 0.413292 H\n0.598891 0.937157 0.586708 H\n0.278177 0.198423 0.475477 H\n0.721823 0.801577 0.524523 H\n0.274818 0.120041 0.111992 H\n0.725182 0.879959 0.888008 H\n0.411447 0.021099 0.184798 H\n0.588553 0.978901 0.815202 H\n0.211399 0.032096 0.239502 H\n0.788601 0.967904 0.760498 H\n0.399281 0.313438 0.119904 H\n0.600719 0.686562 0.880096 H\n0.407460 0.337337 0.252391 H\n0.592540 0.662663 0.747609 H\n0.527384 0.201213 0.192188 H\n0.472616 0.798787 0.807812 H\n0.973024 0.126295 0.520626 H\n0.026976 0.873705 0.479374 H\n0.849506 0.267208 0.570002 H\n0.150494 0.732792 0.429998 H\n0.766022 0.167337 0.554850 H\n0.233978 0.832663 0.445150 H\n0.681236 0.435913 0.280761 H\n0.318764 0.564087 0.719239 H\n0.583896 0.361374 0.404331 H\n0.416104 0.638626 0.595669 H\n0.663529 0.462665 0.419589 H\n0.336471 0.537335 0.580411 H\n0.881479 0.187485 0.195718 H\n0.118521 0.812515 0.804282 H\n0.979410 0.071808 0.284929 H\n0.020590 0.928192 0.715071 H\n0.771476 0.128943 0.325080 H\n0.228524 0.871057 0.674920 H\n0.974488 0.725662 0.323555 H\n0.025512 0.274338 0.676445 H\n0.337895 0.658119 0.280136 H\n0.662105 0.341881 0.719864 H\n0.378993 0.518630 0.235886 H\n0.621007 0.481370 0.764114 H\n0.464617 0.621482 0.141686 H\n0.535383 0.378518 0.858314 H\n0.142576 0.630784 0.980422 H\n0.857424 0.369216 0.019578 H\n0.344660 0.604180 0.956396 H\n0.655340 0.395820 0.043604 H\n0.255411 0.501905 0.048969 H\n0.744589 0.498095 0.951031 H\n0.150720 0.889642 0.162319 H\n0.849280 0.110358 0.837681 H\n0.293742 0.839121 0.032804 H\n0.706258 0.160879 0.967196 H\n0.091792 0.884279 0.045474 H\n0.908208 0.115721 0.954526 H\n0.631443 0.659872 0.375881 H\n0.368557 0.340128 0.624119 H\n0.607202 0.806381 0.392944 H\n0.392798 0.193619 0.607056 H\n0.523239 0.782467 0.298733 H\n0.476761 0.217533 0.701267 H\n0.831822 0.556954 0.139093 H\n0.168178 0.443046 0.860907 H\n0.709746 0.685422 0.076538 H\n0.290254 0.314578 0.923462 H\n0.917141 0.646954 0.024323 H\n0.082859 0.353046 0.975677 H\n0.678848 0.934426 0.109754 H\n0.321152 0.065574 0.890246 H\n0.777250 0.955829 0.195373 H\n0.222750 0.044171 0.804627 H\n0.884542 0.899411 0.060861 H\n0.115458 0.100589 0.939139 H\n0.049628 0.319387 0.295989 C\n0.950372 0.680613 0.704011 C\n0.284554 0.132815 0.425714 C\n0.715446 0.867185 0.574286 C\n0.290092 0.083376 0.196802 C\n0.709908 0.916624 0.803198 C\n0.410976 0.271407 0.204569 C\n0.589024 0.728593 0.795431 C\n0.865141 0.200947 0.517086 C\n0.134859 0.799053 0.482914 C\n0.683553 0.394457 0.367385 C\n0.316447 0.605543 0.632615 C\n0.878142 0.153358 0.284858 C\n0.121858 0.846642 0.715142 C\n0.994646 0.673795 0.254698 C\n0.005354 0.326205 0.745302 C\n0.357070 0.613206 0.207347 C\n0.642930 0.386794 0.792653 C\n0.236374 0.596560 0.021490 C\n0.763626 0.403440 0.978510 C\n0.178855 0.838200 0.091889 C\n0.821145 0.161800 0.908111 C\n0.626653 0.747927 0.330553 C\n0.373347 0.252073 0.669447 C\n0.818454 0.648928 0.102092 C\n0.181546 0.351072 0.897908 C\n0.785763 0.897163 0.137267 C\n0.214237 0.102837 0.862733 C\n0.797683 0.537655 0.537213 Cl\n0.202317 0.462345 0.462787 Cl\n",
"nsites": 116,
"nelements": 5,
"elements": [
"In",
"Si",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-In-Si",
"density": 1.2116994739163156,
"density_atomic": 0.09022797930001067,
"volume": 1285.6322495519555,
"volume_molar": 6.674360665859761,
"formula_full": "In2 Si8 H76 C28 Cl2",
"formula_reduced": "InSi4H38C14Cl",
"formula_anonymous": "ABC4D14E38",
"energy": -594.7393535199999,
"energy_per_atom": -5.127063392413792,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -593.51135352,
"band_gap": 3.9314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.704000Z",
"spacegroup": 2
},
{
"id": "mp-1391832",
"created_at": "2022-09-04T14:43:57.420480Z",
"structure_string": "Mg4 Co4 O8\n1.0\n2.935941 0.000000 0.000000\n-1.319582 8.234505 0.000000\n-1.391051 -0.473802 8.261464\nMg Co O\n4 4 8\ndirect\n0.915065 0.571517 0.279512 Mg\n0.084935 0.428483 0.720488 Mg\n0.294008 0.212001 0.376060 Mg\n0.705992 0.787999 0.623940 Mg\n0.321403 0.690986 0.948402 Co\n0.110550 0.886591 0.302015 Co\n0.889450 0.113409 0.697985 Co\n0.678597 0.309014 0.051598 Co\n0.096852 0.268452 0.901623 O\n0.304275 0.941875 0.675235 O\n0.695725 0.058125 0.324765 O\n0.903148 0.731548 0.098377 O\n0.695790 0.608484 0.777431 O\n0.536980 0.709750 0.396369 O\n0.304210 0.391516 0.222569 O\n0.463020 0.290250 0.603631 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O",
"density": 3.8322971608463883,
"density_atomic": 0.0801084163804889,
"volume": 199.72932586764924,
"volume_molar": 7.51748821421808,
"formula_full": "Mg4 Co4 O8",
"formula_reduced": "MgCoO2",
"formula_anonymous": "ABC2",
"energy": -105.57054356,
"energy_per_atom": -6.5981589725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.52254356,
"band_gap": 1.2447,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9998129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.725000Z",
"spacegroup": 2
},
{
"id": "mp-776687",
"created_at": "2022-09-04T14:44:03.247380Z",
"structure_string": "Li5 Fe1 F8\n1.0\n2.932752 -4.203422 0.000000\n2.932752 4.203422 0.000000\n0.000000 0.000000 6.005983\nLi Fe F\n5 1 8\ndirect\n0.500000 0.000000 0.775127 Li\n0.500000 0.000000 0.224873 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.775127 Li\n0.000000 0.500000 0.224873 Li\n0.500000 0.500000 0.500000 Fe\n0.733646 0.266354 0.000000 F\n0.732732 0.267268 0.500000 F\n0.276036 0.276036 0.739239 F\n0.723964 0.723964 0.739239 F\n0.276036 0.276036 0.260761 F\n0.723964 0.723964 0.260761 F\n0.267268 0.732732 0.500000 F\n0.266354 0.733646 0.000000 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.719788142168779,
"density_atomic": 0.09454435620150546,
"volume": 148.07864332125067,
"volume_molar": 6.3696459545028965,
"formula_full": "Li5 Fe1 F8",
"formula_reduced": "Li5FeF8",
"formula_anonymous": "AB5C8",
"energy": -75.22422496,
"energy_per_atom": -5.373158925714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.27222496,
"band_gap": 3.8558,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9999942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.653000Z",
"spacegroup": 65
}
]
}