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=-elements&page=10273",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10271",
"results": [
{
"id": "mp-1229167",
"created_at": "2022-09-04T14:46:04.695304Z",
"structure_string": "As8 Se4 S8\n1.0\n10.449304 0.000000 0.000000\n0.000000 4.308024 0.000000\n0.000000 2.939120 11.830888\nAs Se S\n8 4 8\ndirect\n0.305785 0.332213 0.246227 As\n0.194215 0.332213 0.746227 As\n0.694215 0.667787 0.753773 As\n0.805785 0.667787 0.253773 As\n0.181634 0.751165 0.003093 As\n0.318366 0.751165 0.503093 As\n0.818366 0.248835 0.996907 As\n0.681634 0.248835 0.496907 As\n0.097712 0.297445 0.153233 Se\n0.402288 0.297445 0.653233 Se\n0.902288 0.702555 0.846767 Se\n0.597712 0.702555 0.346767 Se\n0.196748 0.526335 0.381844 S\n0.303252 0.526335 0.881844 S\n0.803252 0.473665 0.618156 S\n0.696748 0.473665 0.118156 S\n0.364642 0.769803 0.103938 S\n0.135358 0.769803 0.603938 S\n0.635358 0.230197 0.896062 S\n0.864642 0.230197 0.396062 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"As",
"Se",
"S"
],
"chemical_system": "As-S-Se",
"density": 3.653380137617407,
"density_atomic": 0.03755321937923617,
"volume": 532.5775081498964,
"volume_molar": 16.03628359844362,
"formula_full": "As8 Se4 S8",
"formula_reduced": "As2SeS2",
"formula_anonymous": "AB2C2",
"energy": -91.25545291,
"energy_per_atom": -4.5627726455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.34345291,
"band_gap": 1.2161,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.287000Z",
"spacegroup": 14
},
{
"id": "mp-505373",
"created_at": "2022-09-04T14:46:04.353135Z",
"structure_string": "As4 Se4 I4\n1.0\n4.014769 0.000000 0.000000\n0.000000 9.581128 0.000000\n0.000000 9.124193 10.351433\nAs Se I\n4 4 4\ndirect\n0.883037 0.490150 0.865408 As\n0.116963 0.509850 0.134592 As\n0.616963 0.490150 0.365408 As\n0.383037 0.509850 0.634592 As\n0.927824 0.303284 0.802600 Se\n0.572176 0.303284 0.302600 Se\n0.427824 0.696716 0.697400 Se\n0.072176 0.696716 0.197400 Se\n0.549273 0.778857 0.926923 I\n0.950727 0.778857 0.426923 I\n0.049273 0.221143 0.573077 I\n0.450727 0.221143 0.073077 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"As",
"Se",
"I"
],
"chemical_system": "As-I-Se",
"density": 4.683893021127652,
"density_atomic": 0.030137246218546528,
"volume": 398.1783840825899,
"volume_molar": 19.982385637789164,
"formula_full": "As4 Se4 I4",
"formula_reduced": "AsSeI",
"formula_anonymous": "ABC",
"energy": -44.17515057999999,
"energy_per_atom": -3.6812625483333328,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.77115058,
"band_gap": 1.2345000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.913000Z",
"spacegroup": 14
},
{
"id": "mp-631257",
"created_at": "2022-09-04T14:39:38.780503Z",
"structure_string": "As1 Se1 Br1\n1.0\n0.000000 3.414153 3.414153\n3.414153 0.000000 3.414153\n3.414153 3.414153 0.000000\nAs Se Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 As\n0.250000 0.250000 0.250000 Se\n0.500000 0.500000 0.500000 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
"As",
"Se",
"Br"
],
"chemical_system": "As-Br-Se",
"density": 4.877394910658751,
"density_atomic": 0.03769140448031669,
"volume": 79.59374402104513,
"volume_molar": 15.977491003671403,
"formula_full": "As1 Se1 Br1",
"formula_reduced": "AsSeBr",
"formula_anonymous": "ABC",
"energy": -9.12293319,
"energy_per_atom": -3.04097773,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.11693319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.369000Z",
"spacegroup": 216
},
{
"id": "mp-1197011",
"created_at": "2022-09-04T14:46:41.680199Z",
"structure_string": "As8 S8 O36\n1.0\n6.867680 0.000000 0.000000\n0.000000 6.865364 0.000000\n0.000000 1.602165 17.406681\nAs S O\n8 8 36\ndirect\n0.014885 0.002962 0.502484 As\n0.985115 0.002962 0.002484 As\n0.870432 0.114636 0.667838 As\n0.129568 0.114636 0.167838 As\n0.373875 0.485134 0.759329 As\n0.626125 0.485134 0.259329 As\n0.515179 0.595001 0.925230 As\n0.484821 0.595001 0.425230 As\n0.977155 0.449458 0.533560 S\n0.022845 0.449458 0.033560 S\n0.321988 0.024234 0.641129 S\n0.678012 0.024234 0.141129 S\n0.469522 0.149224 0.892518 S\n0.530478 0.149224 0.392518 S\n0.824524 0.574377 0.788571 S\n0.175476 0.574377 0.288571 S\n0.866927 0.971504 0.586971 O\n0.133073 0.971504 0.086971 O\n0.371464 0.630409 0.839499 O\n0.628536 0.630409 0.339499 O\n0.989780 0.275723 0.481494 O\n0.010220 0.275723 0.981494 O\n0.883472 0.365024 0.610456 O\n0.116528 0.365024 0.110456 O\n0.839873 0.588505 0.496897 O\n0.160127 0.588505 0.996897 O\n0.169460 0.522159 0.547465 O\n0.830540 0.522159 0.047465 O\n0.258257 0.018351 0.555857 O\n0.741743 0.018351 0.055857 O\n0.143462 0.099761 0.685149 O\n0.856538 0.099761 0.185149 O\n0.471628 0.172405 0.643008 O\n0.528372 0.172405 0.143008 O\n0.371272 0.829278 0.672712 O\n0.628728 0.829278 0.172712 O\n0.365484 0.236261 0.818359 O\n0.634516 0.236261 0.318359 O\n0.488125 0.321871 0.944929 O\n0.511875 0.321871 0.444929 O\n0.338552 0.008212 0.931736 O\n0.661448 0.008212 0.431736 O\n0.660422 0.078015 0.874506 O\n0.339578 0.078015 0.374506 O\n0.650756 0.478655 0.748159 O\n0.349244 0.478655 0.248159 O\n0.760970 0.587311 0.873579 O\n0.239030 0.587311 0.373579 O\n0.982953 0.435041 0.788428 O\n0.017047 0.435041 0.288428 O\n0.860763 0.768987 0.753537 O\n0.139237 0.768987 0.253537 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"As",
"S",
"O"
],
"chemical_system": "As-O-S",
"density": 2.897099837069192,
"density_atomic": 0.06335979360943317,
"volume": 820.7097441090482,
"volume_molar": 9.504672311785132,
"formula_full": "As8 S8 O36",
"formula_reduced": "As2S2O9",
"formula_anonymous": "A2B2C9",
"energy": -335.8346273,
"energy_per_atom": -6.458358217307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.1026273,
"band_gap": 4.0567,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.701000Z",
"spacegroup": 7
},
{
"id": "mp-28005",
"created_at": "2022-09-04T14:48:24.132513Z",
"structure_string": "As8 S12 O48\n1.0\n5.472168 0.000000 0.000000\n0.000000 9.595219 0.000000\n0.000000 0.800281 19.836092\nAs S O\n8 12 48\ndirect\n0.729736 0.126536 0.129536 As\n0.229736 0.873464 0.370464 As\n0.270264 0.873464 0.870464 As\n0.770264 0.126536 0.629536 As\n0.692319 0.377677 0.371887 As\n0.192319 0.622323 0.128113 As\n0.307681 0.622323 0.628113 As\n0.807681 0.377677 0.871887 As\n0.854214 0.085818 0.347457 S\n0.354214 0.914182 0.152543 S\n0.145786 0.914182 0.652543 S\n0.645786 0.085818 0.847457 S\n0.910195 0.646106 0.315984 S\n0.410195 0.353894 0.184016 S\n0.089805 0.353894 0.684016 S\n0.589805 0.646106 0.815984 S\n0.569242 0.301196 0.514258 S\n0.069242 0.698804 0.985742 S\n0.430758 0.698804 0.485742 S\n0.930758 0.301196 0.014258 S\n0.915025 0.030084 0.283291 O\n0.415025 0.969916 0.216709 O\n0.084975 0.969916 0.716709 O\n0.584975 0.030084 0.783291 O\n0.607319 0.072544 0.373161 O\n0.107319 0.927456 0.126839 O\n0.392681 0.927456 0.626839 O\n0.892681 0.072544 0.873161 O\n0.037356 0.018924 0.401484 O\n0.537356 0.981076 0.098516 O\n0.962644 0.981076 0.598516 O\n0.462644 0.018924 0.901484 O\n0.928458 0.242690 0.348648 O\n0.428458 0.757310 0.151352 O\n0.071542 0.757310 0.651352 O\n0.571542 0.242690 0.848648 O\n0.110167 0.658461 0.268735 O\n0.662919 0.656747 0.292668 O\n0.337081 0.343253 0.707332 O\n0.837081 0.656747 0.792668 O\n0.727001 0.359298 0.964195 O\n0.227001 0.640702 0.535805 O\n0.272999 0.640702 0.035805 O\n0.772999 0.359298 0.464195 O\n0.811099 0.157657 0.038628 O\n0.311099 0.842343 0.461372 O\n0.188901 0.842343 0.961372 O\n0.688901 0.157657 0.538628 O\n0.149329 0.274434 0.977259 O\n0.649329 0.725566 0.522741 O\n0.850671 0.725566 0.022741 O\n0.350671 0.274434 0.477259 O\n0.936742 0.389361 0.071640 O\n0.436742 0.610639 0.428360 O\n0.063258 0.610639 0.928360 O\n0.563258 0.389361 0.571640 O\n0.553573 0.503481 0.858269 O\n0.053573 0.496519 0.641731 O\n0.446427 0.496519 0.141731 O\n0.946427 0.503481 0.358269 O\n0.549077 0.753579 0.872811 O\n0.049077 0.246421 0.627189 O\n0.450923 0.246421 0.127189 O\n0.950923 0.753579 0.372811 O\n0.389833 0.658461 0.768735 O\n0.889833 0.341539 0.731265 O\n0.610167 0.341539 0.231265 O\n0.162919 0.343253 0.207332 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"As",
"S",
"O"
],
"chemical_system": "As-O-S",
"density": 2.7934667633025305,
"density_atomic": 0.06528876976005142,
"volume": 1041.5267472478477,
"volume_molar": 9.223853937105119,
"formula_full": "As8 S12 O48",
"formula_reduced": "As2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -437.98203187,
"energy_per_atom": -6.440912233382353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.00603187,
"band_gap": 4.4787,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.067827,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:34.400000Z",
"spacegroup": 14
},
{
"id": "mp-27739",
"created_at": "2022-09-04T14:40:36.310741Z",
"structure_string": "As8 S8 O36\n1.0\n6.762588 0.000000 0.000000\n0.000000 6.851292 0.000000\n0.000000 1.913857 17.485195\nAs S O\n8 8 36\ndirect\n0.762034 0.797359 0.460206 As\n0.737966 0.797359 0.960206 As\n0.615408 0.684831 0.296191 As\n0.884592 0.684831 0.796191 As\n0.115408 0.315169 0.203809 As\n0.384592 0.315169 0.703809 As\n0.262034 0.202641 0.039794 As\n0.237966 0.202641 0.539794 As\n0.072034 0.779463 0.323510 S\n0.427966 0.779463 0.823510 S\n0.720260 0.350697 0.431046 S\n0.779740 0.350697 0.931046 S\n0.572034 0.220537 0.176490 S\n0.927966 0.220537 0.676490 S\n0.220260 0.649303 0.068954 S\n0.279740 0.649303 0.568954 S\n0.098765 0.978685 0.289319 O\n0.401235 0.978685 0.789319 O\n0.239455 0.647909 0.321229 O\n0.260545 0.647909 0.821229 O\n0.012694 0.781003 0.408919 O\n0.487306 0.781003 0.908919 O\n0.899065 0.679526 0.284406 O\n0.600935 0.679526 0.784406 O\n0.917164 0.286928 0.414359 O\n0.582836 0.286928 0.914359 O\n0.591224 0.202872 0.470038 O\n0.908776 0.202872 0.970038 O\n0.729964 0.523196 0.482514 O\n0.770036 0.523196 0.982514 O\n0.612252 0.434111 0.356818 O\n0.887748 0.434111 0.856818 O\n0.387184 0.170121 0.624675 O\n0.112816 0.170121 0.124675 O\n0.887184 0.829879 0.875325 O\n0.612816 0.829879 0.375325 O\n0.270036 0.476804 0.517486 O\n0.229964 0.476804 0.017486 O\n0.387748 0.565889 0.643182 O\n0.112252 0.565889 0.143182 O\n0.408776 0.797128 0.529962 O\n0.091224 0.797128 0.029962 O\n0.082836 0.713072 0.585641 O\n0.417164 0.713072 0.085641 O\n0.987306 0.218997 0.591081 O\n0.512694 0.218997 0.091081 O\n0.100935 0.320474 0.715594 O\n0.399065 0.320474 0.215594 O\n0.760545 0.352091 0.678771 O\n0.739455 0.352091 0.178771 O\n0.901235 0.021315 0.710681 O\n0.598765 0.021315 0.210681 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"As",
"S",
"O"
],
"chemical_system": "As-O-S",
"density": 2.9349260597846833,
"density_atomic": 0.06418705597492436,
"volume": 810.132186469412,
"volume_molar": 9.382173194471859,
"formula_full": "As8 S8 O36",
"formula_reduced": "As2S2O9",
"formula_anonymous": "A2B2C9",
"energy": -335.92248695,
"energy_per_atom": -6.460047825961539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.19048695,
"band_gap": 3.8866,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005038,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.813000Z",
"spacegroup": 14
},
{
"id": "mp-27230",
"created_at": "2022-09-04T14:48:00.825877Z",
"structure_string": "As4 S2 O12\n1.0\n4.856632 0.000000 0.000000\n0.000000 5.079329 0.000000\n0.000000 0.000000 11.577126\nAs S O\n4 2 12\ndirect\n0.759837 0.831491 0.309209 As\n0.240163 0.831491 0.690791 As\n0.259837 0.168509 0.190791 As\n0.740163 0.168509 0.809209 As\n0.000000 0.796000 0.000000 S\n0.500000 0.204000 0.500000 S\n0.885711 0.642707 0.094641 O\n0.114289 0.642707 0.905359 O\n0.385711 0.357293 0.405359 O\n0.614289 0.357293 0.594641 O\n0.413852 0.879267 0.259402 O\n0.586148 0.879267 0.740598 O\n0.272343 0.016028 0.543765 O\n0.727657 0.016028 0.456235 O\n0.772343 0.983972 0.956235 O\n0.227657 0.983972 0.043765 O\n0.086148 0.120733 0.759402 O\n0.913852 0.120733 0.240598 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"As",
"S",
"O"
],
"chemical_system": "As-O-S",
"density": 3.2317110823707527,
"density_atomic": 0.06302751784739366,
"volume": 285.58954270708824,
"volume_molar": 9.554780143145093,
"formula_full": "As4 S2 O12",
"formula_reduced": "As2SO6",
"formula_anonymous": "AB2C6",
"energy": -116.64461988,
"energy_per_atom": -6.480256659999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.40061988,
"band_gap": 4.417199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.038000Z",
"spacegroup": 18
},
{
"id": "mp-1199658",
"created_at": "2022-09-04T14:46:55.004915Z",
"structure_string": "As4 S16 N12\n1.0\n9.171579 0.000000 0.000000\n0.000000 10.305266 0.000000\n0.000000 0.000000 10.699092\nAs S N\n4 16 12\ndirect\n0.094174 0.750000 0.250742 As\n0.405826 0.750000 0.750742 As\n0.905826 0.250000 0.749258 As\n0.594174 0.250000 0.249258 As\n0.734839 0.750000 0.464820 S\n0.765161 0.750000 0.964820 S\n0.265161 0.250000 0.535180 S\n0.234839 0.250000 0.035180 S\n0.945826 0.750000 0.584375 S\n0.554174 0.750000 0.084375 S\n0.054174 0.250000 0.415625 S\n0.445826 0.250000 0.915625 S\n0.144842 0.649962 0.062769 S\n0.355158 0.850038 0.562769 S\n0.855158 0.149962 0.937231 S\n0.644842 0.350038 0.437231 S\n0.855158 0.350038 0.937231 S\n0.644842 0.149962 0.437231 S\n0.144842 0.850038 0.062769 S\n0.355158 0.649962 0.562769 S\n0.285212 0.750000 0.297616 N\n0.214788 0.750000 0.797616 N\n0.714788 0.250000 0.702384 N\n0.785212 0.250000 0.202384 N\n0.840038 0.635215 0.524408 N\n0.659962 0.864785 0.024408 N\n0.159962 0.135215 0.475592 N\n0.340038 0.364785 0.975592 N\n0.159962 0.364785 0.475592 N\n0.340038 0.135215 0.975592 N\n0.840038 0.864785 0.524408 N\n0.659962 0.635215 0.024408 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"As",
"S",
"N"
],
"chemical_system": "As-N-S",
"density": 1.6105800903875418,
"density_atomic": 0.031644609357664694,
"volume": 1011.2306850850483,
"volume_molar": 19.030542270041856,
"formula_full": "As4 S16 N12",
"formula_reduced": "AsS4N3",
"formula_anonymous": "AB3C4",
"energy": -160.79971522,
"energy_per_atom": -5.024991100625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.46771522,
"band_gap": 0.4046,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0009341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.967000Z",
"spacegroup": 62
},
{
"id": "mp-1200088",
"created_at": "2022-09-04T14:40:35.228481Z",
"structure_string": "As4 S16 N12\n1.0\n7.583741 0.000000 0.000000\n0.000000 8.463138 0.000000\n0.000000 0.000000 16.640088\nAs S N\n4 16 12\ndirect\n0.094919 0.250000 0.575436 As\n0.594919 0.250000 0.924564 As\n0.905081 0.750000 0.424564 As\n0.405081 0.750000 0.075436 As\n0.122485 0.250000 0.067240 S\n0.622485 0.250000 0.432760 S\n0.877515 0.750000 0.932760 S\n0.377515 0.750000 0.567240 S\n0.886244 0.250000 0.783352 S\n0.386244 0.250000 0.716648 S\n0.113756 0.750000 0.216648 S\n0.613756 0.750000 0.283352 S\n0.631577 0.049394 0.500767 S\n0.131577 0.450606 0.999233 S\n0.368423 0.549394 0.499233 S\n0.868423 0.950606 0.000767 S\n0.368423 0.950606 0.499233 S\n0.868423 0.549394 0.000767 S\n0.631577 0.450606 0.500767 S\n0.131577 0.049394 0.999233 S\n0.744095 0.250000 0.850126 N\n0.244095 0.250000 0.649874 N\n0.255905 0.750000 0.149874 N\n0.755905 0.750000 0.350126 N\n0.991138 0.184148 0.290297 N\n0.491138 0.315852 0.209703 N\n0.008862 0.684148 0.709703 N\n0.508862 0.815852 0.790297 N\n0.008862 0.815852 0.709703 N\n0.508862 0.684148 0.790297 N\n0.991138 0.315852 0.290297 N\n0.491138 0.184148 0.209703 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"As",
"S",
"N"
],
"chemical_system": "As-N-S",
"density": 1.5249725694411316,
"density_atomic": 0.029962596414256585,
"volume": 1067.9982321149575,
"volume_molar": 20.09886151633571,
"formula_full": "As4 S16 N12",
"formula_reduced": "AsS4N3",
"formula_anonymous": "AB3C4",
"energy": -179.15101599,
"energy_per_atom": -5.5984692496875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.81901599,
"band_gap": 1.2666,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0305572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.528000Z",
"spacegroup": 62
},
{
"id": "mp-1182568",
"created_at": "2022-09-04T14:40:27.185594Z",
"structure_string": "As4 S16 N12\n1.0\n12.147409 0.000000 0.000000\n0.000000 6.888065 0.000000\n0.000000 0.014724 9.909493\nAs S N\n4 16 12\ndirect\n0.250000 0.791976 0.056213 As\n0.250000 0.291836 0.433341 As\n0.750000 0.208024 0.943787 As\n0.750000 0.708164 0.566659 As\n0.250000 0.813407 0.634060 S\n0.250000 0.316116 0.859728 S\n0.750000 0.186593 0.365940 S\n0.750000 0.683884 0.140272 S\n0.250000 0.103950 0.148527 S\n0.250000 0.604277 0.341246 S\n0.750000 0.896050 0.851473 S\n0.750000 0.395723 0.658754 S\n0.975329 0.596833 0.088458 S\n0.524693 0.099923 0.415647 S\n0.475329 0.403167 0.911542 S\n0.024693 0.900077 0.584353 S\n0.024671 0.403167 0.911542 S\n0.475307 0.900077 0.584353 S\n0.524671 0.596833 0.088458 S\n0.975307 0.099923 0.415647 S\n0.250000 0.105337 0.313221 N\n0.250000 0.605404 0.176395 N\n0.750000 0.894663 0.686779 N\n0.750000 0.394596 0.823605 N\n0.147190 0.965818 0.623712 N\n0.352775 0.468128 0.872433 N\n0.647190 0.034182 0.376288 N\n0.852775 0.531872 0.127567 N\n0.852810 0.034182 0.376288 N\n0.647225 0.531872 0.127567 N\n0.352810 0.965818 0.623712 N\n0.147225 0.468128 0.872433 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"As",
"S",
"N"
],
"chemical_system": "As-N-S",
"density": 1.964265728558541,
"density_atomic": 0.03859380978683709,
"volume": 829.148513109841,
"volume_molar": 15.603903302788027,
"formula_full": "As4 S16 N12",
"formula_reduced": "AsS4N3",
"formula_anonymous": "AB3C4",
"energy": -168.56574898,
"energy_per_atom": -5.267679655625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.23374898,
"band_gap": 0.0981999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.185000Z",
"spacegroup": 11
},
{
"id": "mp-30934",
"created_at": "2022-09-04T14:43:24.984373Z",
"structure_string": "As1 S24 I3\n1.0\n7.717997 -13.043293 0.000000\n7.717997 13.043293 0.000000\n-14.324962 0.000000 4.948778\nAs S I\n1 24 3\ndirect\n0.760317 0.760317 0.760317 As\n0.805498 0.522630 0.522630 S\n0.522630 0.522630 0.805498 S\n0.522630 0.805498 0.522630 S\n0.243146 0.371799 0.632433 S\n0.359550 0.957629 0.359550 S\n0.359550 0.359550 0.957629 S\n0.957629 0.359550 0.359550 S\n0.128325 0.740522 0.257117 S\n0.257117 0.128325 0.740522 S\n0.740522 0.257117 0.128325 S\n0.740522 0.128325 0.257117 S\n0.257117 0.740522 0.128325 S\n0.128325 0.257117 0.740522 S\n0.349009 0.880471 0.531123 S\n0.531123 0.349009 0.880471 S\n0.880471 0.531123 0.349009 S\n0.880471 0.349009 0.531123 S\n0.531123 0.880471 0.349009 S\n0.349009 0.531123 0.880471 S\n0.243146 0.632433 0.371799 S\n0.371799 0.243146 0.632433 S\n0.632433 0.371799 0.243146 S\n0.632433 0.243146 0.371799 S\n0.371799 0.632433 0.243146 S\n0.886885 0.041359 0.041359 I\n0.041359 0.041359 0.886885 I\n0.041359 0.886885 0.041359 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"As",
"S",
"I"
],
"chemical_system": "As-I-S",
"density": 2.0419001145175737,
"density_atomic": 0.028102063322030916,
"volume": 996.3681199895773,
"volume_molar": 21.429532383406443,
"formula_full": "As1 S24 I3",
"formula_reduced": "As(S8I)3",
"formula_anonymous": "AB3C24",
"energy": -122.40170726,
"energy_per_atom": -4.371489545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.19270726,
"band_gap": 2.0753,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.313000Z",
"spacegroup": 160
},
{
"id": "mp-27717",
"created_at": "2022-09-04T14:46:55.901429Z",
"structure_string": "As16 S16 F24\n1.0\n6.158225 0.000000 0.000000\n0.000000 9.962485 0.000000\n0.000000 0.000000 20.200340\nAs S F\n16 16 24\ndirect\n0.001580 0.376873 0.325548 As\n0.001580 0.623127 0.174452 As\n0.998420 0.876873 0.674452 As\n0.998420 0.123127 0.825548 As\n0.998420 0.623127 0.674452 As\n0.998420 0.376873 0.825548 As\n0.001580 0.123127 0.325548 As\n0.001580 0.876873 0.174452 As\n0.944887 0.750000 0.508899 As\n0.944887 0.250000 0.991101 As\n0.055113 0.250000 0.491101 As\n0.055113 0.750000 0.008899 As\n0.487232 0.750000 0.836371 As\n0.487232 0.250000 0.663629 As\n0.512768 0.250000 0.163629 As\n0.512768 0.750000 0.336371 As\n0.690991 0.750000 0.136721 S\n0.690991 0.250000 0.363279 S\n0.309009 0.250000 0.863279 S\n0.309009 0.750000 0.636721 S\n0.691038 0.750000 0.037059 S\n0.691038 0.250000 0.462941 S\n0.308962 0.250000 0.962941 S\n0.308962 0.750000 0.537059 S\n0.141986 0.576593 0.076793 S\n0.858014 0.923407 0.576793 S\n0.858014 0.076593 0.923207 S\n0.858014 0.423407 0.923207 S\n0.141986 0.076593 0.423207 S\n0.141986 0.923407 0.076793 S\n0.858014 0.576593 0.576793 S\n0.141986 0.423407 0.423207 S\n0.250471 0.750000 0.784105 F\n0.250471 0.250000 0.715895 F\n0.749529 0.250000 0.215895 F\n0.749529 0.750000 0.284105 F\n0.721231 0.750000 0.888021 F\n0.721231 0.250000 0.611979 F\n0.278769 0.250000 0.111979 F\n0.278769 0.750000 0.388021 F\n0.394177 0.375551 0.214328 F\n0.394177 0.624449 0.285672 F\n0.605823 0.875551 0.785672 F\n0.605823 0.124449 0.714328 F\n0.605823 0.624449 0.785672 F\n0.605823 0.375551 0.714328 F\n0.394177 0.124449 0.214328 F\n0.394177 0.875551 0.285672 F\n0.366018 0.876039 0.886188 F\n0.366018 0.123961 0.613812 F\n0.366018 0.623961 0.886188 F\n0.633982 0.623961 0.386188 F\n0.366018 0.376039 0.613812 F\n0.633982 0.123961 0.113812 F\n0.633982 0.876039 0.386188 F\n0.633982 0.376039 0.113812 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"As",
"S",
"F"
],
"chemical_system": "As-F-S",
"density": 2.9045297859482786,
"density_atomic": 0.04518623064260891,
"volume": 1239.3155880365491,
"volume_molar": 13.327380209318342,
"formula_full": "As16 S16 F24",
"formula_reduced": "As2S2F3",
"formula_anonymous": "A2B2C3",
"energy": -271.61555501000004,
"energy_per_atom": -4.850277768035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.47955501,
"band_gap": 2.3662,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0985843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.848000Z",
"spacegroup": 57
}
]
}