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=124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=122",
"results": [
{
"id": "mp-1103186",
"created_at": "2022-09-04T14:40:36.448333Z",
"structure_string": "As6 S6\n1.0\n2.743902 -6.751589 0.000000\n2.743902 6.751589 0.000000\n0.000000 0.000000 6.995875\nAs S\n6 6\ndirect\n0.938560 0.938560 0.509350 As\n0.061440 0.061440 0.009350 As\n0.685124 0.389287 0.006636 As\n0.389287 0.685124 0.006636 As\n0.314876 0.610713 0.506636 As\n0.610713 0.314876 0.506636 As\n0.637406 0.637406 0.168109 S\n0.362594 0.362594 0.668109 S\n0.975066 0.251189 0.329434 S\n0.251189 0.975066 0.329434 S\n0.024934 0.748811 0.829434 S\n0.748811 0.024934 0.829434 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 4.112284037515803,
"density_atomic": 0.04629505625485706,
"volume": 259.20694283076966,
"volume_molar": 13.008172464134732,
"formula_full": "As6 S6",
"formula_reduced": "AsS",
"formula_anonymous": "AB",
"energy": -53.33986623,
"energy_per_atom": -4.4449888525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.32186623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0215714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.274000Z",
"spacegroup": 36
},
{
"id": "mp-684856",
"created_at": "2022-09-04T14:40:51.965070Z",
"structure_string": "As24 S25\n1.0\n-6.875359 0.000000 0.000000\n1.998881 9.118687 0.000000\n-0.717695 -3.606710 -24.118195\nAs S\n24 25\ndirect\n0.625546 0.225941 0.139334 As\n0.496699 0.525115 0.175411 As\n0.356418 0.316775 0.267740 As\n0.262150 0.316644 0.521910 As\n0.195632 0.677303 0.484438 As\n0.055797 0.368113 0.609383 As\n0.281953 0.720201 0.286479 As\n0.962150 0.306561 0.812403 As\n0.824827 0.547006 0.824450 As\n0.492122 0.293647 0.053614 As\n0.957891 0.685431 0.685684 As\n0.082581 0.139512 0.318880 As\n0.683169 0.675659 0.963982 As\n0.173063 0.476480 0.225871 As\n0.952457 0.836276 0.212168 As\n0.837626 0.246144 0.710690 As\n0.934302 0.772032 0.310597 As\n0.789256 0.995654 0.609114 As\n0.567020 0.236638 0.560140 As\n0.655099 0.813027 0.678694 As\n0.439584 0.971710 0.964889 As\n0.448180 0.467087 0.838424 As\n0.448431 0.742475 0.815902 As\n0.396543 0.759250 0.023281 As\n0.797862 0.055703 0.082744 S\n0.876284 0.610380 0.028820 S\n0.524900 0.830059 0.470948 S\n0.531276 0.481906 0.337837 S\n0.142674 0.773375 0.818916 S\n0.284099 0.505615 0.672810 S\n0.293212 0.852322 0.213161 S\n0.320574 0.119837 0.103966 S\n0.364217 0.498312 0.090304 S\n0.901279 0.559995 0.597235 S\n0.025797 0.930950 0.541242 S\n0.040279 0.095004 0.491885 S\n0.063812 0.603469 0.407299 S\n0.489448 0.445552 0.928115 S\n0.616730 0.911093 0.885444 S\n0.679062 0.140546 0.780001 S\n0.735625 0.509702 0.731393 S\n0.913245 0.269639 0.370540 S\n0.766067 0.532399 0.282562 S\n0.918321 0.074406 0.231905 S\n0.494422 0.197731 0.644770 S\n0.439692 0.646540 0.619301 S\n0.506379 0.954981 0.545613 S\n0.122718 0.593334 0.978010 S\n0.762563 0.078771 0.002365 S\n",
"nsites": 49,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.855006431181804,
"density_atomic": 0.03240586281153598,
"volume": 1512.0720680998738,
"volume_molar": 18.583491496656624,
"formula_full": "As24 S25",
"formula_reduced": "As24S25",
"formula_anonymous": "A24B25",
"energy": -222.71514611,
"energy_per_atom": -4.5452070634693875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.14014611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.245000Z",
"spacegroup": 1
},
{
"id": "mp-684626",
"created_at": "2022-09-04T14:44:24.460241Z",
"structure_string": "As24 S26\n1.0\n8.184895 0.000000 0.000000\n0.446201 9.242365 0.000000\n0.232296 0.681589 23.234788\nAs S\n24 26\ndirect\n0.107995 0.708004 0.997406 As\n0.273771 0.399902 0.163337 As\n0.303378 0.380026 0.523765 As\n0.058167 0.259688 0.307337 As\n0.886475 0.285496 0.807944 As\n0.044918 0.757860 0.099817 As\n0.721814 0.295852 0.651709 As\n0.280786 0.580871 0.357623 As\n0.417409 0.411678 0.929186 As\n0.203935 0.841256 0.323602 As\n0.102627 0.493164 0.236679 As\n0.008669 0.822814 0.679796 As\n0.990543 0.551537 0.587800 As\n0.703022 0.916690 0.592597 As\n0.884006 0.775628 0.524774 As\n0.901647 0.004971 0.078499 As\n0.472831 0.487385 0.590913 As\n0.745942 0.471857 0.874176 As\n0.166793 0.303972 0.987325 As\n0.795474 0.276719 0.260762 As\n0.761735 0.567549 0.665240 As\n0.627680 0.025099 0.383901 As\n0.417365 0.487292 0.245077 As\n0.240067 0.978317 0.730309 As\n0.270491 0.133829 0.050778 S\n0.301398 0.504902 0.017292 S\n0.865195 0.012782 0.413595 S\n0.953141 0.407566 0.376683 S\n0.460250 0.852521 0.738117 S\n0.467920 0.492154 0.742909 S\n0.859598 0.031962 0.232152 S\n0.731346 0.013215 0.156550 S\n0.678320 0.343362 0.952035 S\n0.586284 0.095089 0.530832 S\n0.462038 0.008519 0.466069 S\n0.362878 0.562088 0.466205 S\n0.807833 0.153570 0.733009 S\n0.084407 0.129883 0.853159 S\n0.885546 0.629588 0.040376 S\n0.908181 0.611105 0.749232 S\n0.081162 0.935390 0.817270 S\n0.070885 0.438808 0.768357 S\n0.455367 0.764910 0.351463 S\n0.739024 0.467149 0.338515 S\n0.475133 0.727226 0.216034 S\n0.181255 0.664106 0.636545 S\n0.452941 0.348032 0.681963 S\n0.975743 0.958889 0.576000 S\n0.253494 0.830320 0.222495 S\n0.102119 0.142609 0.117093 S\n",
"nsites": 50,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.4863852676504923,
"density_atomic": 0.028446907591289722,
"volume": 1757.6602953956833,
"volume_molar": 21.169755414271968,
"formula_full": "As24 S26",
"formula_reduced": "As12S13",
"formula_anonymous": "A12B13",
"energy": -225.3452284,
"energy_per_atom": -4.5069045679999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.2672284,
"band_gap": 0.4152000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.959000Z",
"spacegroup": 1
},
{
"id": "mp-542846",
"created_at": "2022-09-04T14:46:58.620470Z",
"structure_string": "As8 S8\n1.0\n4.917638 5.363760 0.000000\n-4.917638 5.363760 0.000000\n0.000000 2.042713 9.326866\nAs S\n8 8\ndirect\n0.791900 0.213925 0.565746 As\n0.786075 0.208100 0.934254 As\n0.208100 0.786075 0.434254 As\n0.213925 0.791900 0.065746 As\n0.751273 0.553485 0.636756 As\n0.446515 0.248727 0.863244 As\n0.248727 0.446515 0.363244 As\n0.553485 0.751273 0.136756 As\n0.933249 0.066751 0.750000 S\n0.066751 0.933249 0.250000 S\n0.453839 0.546161 0.750000 S\n0.546161 0.453839 0.250000 S\n0.881729 0.494627 0.839113 S\n0.505373 0.118271 0.660887 S\n0.118271 0.505373 0.160887 S\n0.494627 0.881729 0.339113 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.8885297460904873,
"density_atomic": 0.03251833916848532,
"volume": 492.0300485550679,
"volume_molar": 18.519213815926584,
"formula_full": "As8 S8",
"formula_reduced": "AsS",
"formula_anonymous": "AB",
"energy": -76.46879919,
"energy_per_atom": -4.779299949375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.44479919,
"band_gap": 1.9805,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.369000Z",
"spacegroup": 15
},
{
"id": "mp-1247873",
"created_at": "2022-09-04T14:41:26.845276Z",
"structure_string": "As16 S17\n1.0\n7.731986 -0.042659 1.198842\n0.125674 7.709920 1.067188\n-0.434401 -0.837590 19.907445\nAs S\n16 17\ndirect\n0.190694 0.776987 0.037349 As\n0.226699 0.801740 0.209513 As\n0.190981 0.777511 0.537855 As\n0.247889 0.479503 0.176279 As\n0.226369 0.801530 0.710053 As\n0.249428 0.479605 0.676634 As\n0.512509 0.307608 0.415255 As\n0.514559 0.755645 0.061552 As\n0.469356 0.258403 0.926276 As\n0.515281 0.757802 0.562443 As\n0.688641 0.552423 0.347812 As\n0.782492 0.128066 0.281378 As\n0.798332 0.219845 0.459640 As\n0.736454 0.609320 0.835756 As\n0.778448 0.137544 0.782720 As\n0.781438 0.234763 0.959301 As\n0.078403 0.920862 0.126685 S\n0.101841 0.516272 0.085427 S\n0.078639 0.921386 0.627156 S\n0.103308 0.516644 0.585692 S\n0.504808 0.132254 0.334674 S\n0.486452 0.890838 0.158071 S\n0.512314 0.487980 0.115047 S\n0.464263 0.537150 0.882629 S\n0.502875 0.104529 0.834730 S\n0.485895 0.892589 0.659021 S\n0.513493 0.489669 0.615131 S\n0.808496 0.418296 0.256860 S\n0.809292 0.426590 0.753097 S\n0.870698 0.502512 0.429062 S\n0.919368 0.064192 0.374771 S\n0.873374 0.504884 0.925196 S\n0.908010 0.071957 0.877933 S\n",
"nsites": 33,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.4178061945386533,
"density_atomic": 0.027553517766093858,
"volume": 1197.6692152393093,
"volume_molar": 21.856159388151084,
"formula_full": "As16 S17",
"formula_reduced": "As16S17",
"formula_anonymous": "A16B17",
"energy": -157.20288940999998,
"energy_per_atom": -4.763723921515151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.65188941,
"band_gap": 1.9747,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.439000Z",
"spacegroup": 1
},
{
"id": "mp-641",
"created_at": "2022-09-04T14:42:07.217941Z",
"structure_string": "As8 S12\n1.0\n11.006979 0.000000 0.000000\n0.000000 4.600644 0.000000\n0.000000 4.540016 11.388178\nAs S\n8 12\ndirect\n0.817779 0.136187 0.019918 As\n0.317779 0.863813 0.480082 As\n0.182221 0.863813 0.980082 As\n0.682221 0.136187 0.519918 As\n0.689974 0.425137 0.230105 As\n0.189974 0.574863 0.269895 As\n0.310026 0.574863 0.769895 As\n0.810026 0.425137 0.730105 As\n0.774703 0.556531 0.377525 S\n0.274703 0.443469 0.122475 S\n0.225297 0.443469 0.622475 S\n0.725297 0.556531 0.877525 S\n0.873026 0.342567 0.157544 S\n0.373026 0.657433 0.342456 S\n0.126974 0.657433 0.842456 S\n0.626974 0.342567 0.657544 S\n0.862603 0.905578 0.594468 S\n0.362603 0.094422 0.905532 S\n0.137397 0.094422 0.405532 S\n0.637397 0.905578 0.094468 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.8338092703075497,
"density_atomic": 0.034680790053500755,
"volume": 576.6881310704499,
"volume_molar": 17.364485499637894,
"formula_full": "As8 S12",
"formula_reduced": "As2S3",
"formula_anonymous": "A2B3",
"energy": -95.49845407,
"energy_per_atom": -4.7749227035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.46245407,
"band_gap": 2.0989,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.989000Z",
"spacegroup": 14
},
{
"id": "mp-1228819",
"created_at": "2022-09-04T14:48:04.023891Z",
"structure_string": "As4 S2\n1.0\n-3.506480 3.506480 2.485919\n3.506480 -3.506480 2.485919\n3.506480 3.506480 -2.485919\nAs S\n4 2\ndirect\n0.125000 0.875000 0.250000 As\n0.625000 0.875000 0.750000 As\n0.125000 0.375000 0.250000 As\n0.125000 0.875000 0.750000 As\n0.750000 0.250000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 4.9413051245689905,
"density_atomic": 0.049075140661961246,
"volume": 122.2614936822927,
"volume_molar": 12.271265408043625,
"formula_full": "As4 S2",
"formula_reduced": "As2S",
"formula_anonymous": "AB2",
"energy": -27.5359425,
"energy_per_atom": -4.58932375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.529942500000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.545000Z",
"spacegroup": 141
},
{
"id": "mp-31070",
"created_at": "2022-09-04T14:48:27.309395Z",
"structure_string": "As16 S18\n1.0\n10.242474 0.000000 0.000000\n0.000000 9.640533 0.000000\n0.000000 2.072550 10.439705\nAs S\n16 18\ndirect\n0.037439 0.681724 0.617621 As\n0.037439 0.818276 0.382379 As\n0.962561 0.318276 0.382379 As\n0.962561 0.181724 0.617621 As\n0.316436 0.928077 0.560727 As\n0.316436 0.571923 0.439273 As\n0.683564 0.071923 0.439273 As\n0.683564 0.428077 0.560727 As\n0.412391 0.347176 0.841963 As\n0.412391 0.152824 0.158037 As\n0.587609 0.652824 0.158037 As\n0.587609 0.847176 0.841963 As\n0.229363 0.435399 0.982509 As\n0.229363 0.064601 0.017491 As\n0.770637 0.564601 0.017491 As\n0.770637 0.935399 0.982509 As\n0.169529 0.496947 0.599268 S\n0.169529 0.003053 0.400732 S\n0.830471 0.503053 0.400732 S\n0.830471 0.996947 0.599268 S\n0.432847 0.750000 0.500000 S\n0.567153 0.250000 0.500000 S\n0.169063 0.822532 0.708540 S\n0.169063 0.677468 0.291460 S\n0.830937 0.177468 0.291460 S\n0.830937 0.322532 0.708540 S\n0.321254 0.138790 0.823320 S\n0.321254 0.361210 0.176680 S\n0.678746 0.861210 0.176680 S\n0.678746 0.638790 0.823320 S\n0.551108 0.250000 0.000000 S\n0.448892 0.750000 0.000000 S\n0.908774 0.750000 0.000000 S\n0.091226 0.250000 0.000000 S\n",
"nsites": 34,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.8607326792379295,
"density_atomic": 0.032982591392288776,
"volume": 1030.8468366117859,
"volume_molar": 18.258543388461458,
"formula_full": "As16 S18",
"formula_reduced": "As8S9",
"formula_anonymous": "A8B9",
"energy": -162.479696,
"energy_per_atom": -4.778814588235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.42569600000002,
"band_gap": 1.723,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.439000Z",
"spacegroup": 13
},
{
"id": "mp-684081",
"created_at": "2022-09-04T14:40:41.699523Z",
"structure_string": "As24 S24\n1.0\n8.457468 0.000000 0.000000\n-3.018269 9.866360 0.000000\n-0.540231 -0.919047 19.332419\nAs S\n24 24\ndirect\n0.065092 0.309186 0.475691 As\n0.770003 0.366627 0.290086 As\n0.291582 0.000979 0.993457 As\n0.676829 0.983301 0.315359 As\n0.327748 0.481698 0.651399 As\n0.506946 0.651953 0.223145 As\n0.053326 0.787835 0.010149 As\n0.480806 0.361461 0.783398 As\n0.754943 0.850468 0.210635 As\n0.299766 0.519012 0.831474 As\n0.680420 0.478909 0.183235 As\n0.753941 0.506305 0.495687 As\n0.338553 0.989754 0.860240 As\n0.318043 0.010912 0.681914 As\n0.993866 0.711210 0.526614 As\n0.242993 0.148565 0.786859 As\n0.665026 0.007178 0.133748 As\n0.674897 0.524289 0.368344 As\n0.720941 0.978805 0.005284 As\n0.528361 0.163651 0.269465 As\n0.319215 0.498528 0.519036 As\n0.959974 0.184896 0.985004 As\n0.464473 0.835220 0.724695 As\n0.214826 0.634737 0.724997 As\n0.074339 0.838174 0.834999 S\n0.924539 0.101646 0.339752 S\n0.918803 0.692473 0.347134 S\n0.796411 0.797314 0.973587 S\n0.247878 0.684564 0.482612 S\n0.610656 0.204190 0.926118 S\n0.452385 0.847354 0.531131 S\n0.073426 0.354818 0.831950 S\n0.088040 0.695464 0.902786 S\n0.914764 0.627496 0.173140 S\n0.832238 0.329437 0.526861 S\n0.350425 0.145036 0.356830 S\n0.343093 0.626135 0.125018 S\n0.121706 0.193925 0.569166 S\n0.208664 0.173771 0.032691 S\n0.905185 0.295791 0.083450 S\n0.937817 0.819425 0.433141 S\n0.064309 0.896136 0.666258 S\n0.915341 0.173587 0.162684 S\n0.406657 0.777612 0.061828 S\n0.089029 0.303336 0.654725 S\n0.425894 0.273312 0.438312 S\n0.642628 0.376402 0.881013 S\n0.553204 0.787121 0.614899 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.643055026438432,
"density_atomic": 0.0297548467025558,
"volume": 1613.1825675269579,
"volume_molar": 20.239192694219884,
"formula_full": "As24 S24",
"formula_reduced": "AsS",
"formula_anonymous": "AB",
"energy": -216.00969771,
"energy_per_atom": -4.5002020356250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.93769771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.713000Z",
"spacegroup": 1
},
{
"id": "mp-557321",
"created_at": "2022-09-04T14:42:14.534532Z",
"structure_string": "As16 S12\n1.0\n7.076804 0.000000 0.000000\n0.000000 10.788101 0.000000\n0.000000 0.000000 12.124244\nAs S\n16 12\ndirect\n0.839547 0.750000 0.679577 As\n0.660453 0.750000 0.179577 As\n0.160453 0.250000 0.320423 As\n0.339547 0.250000 0.820423 As\n0.100639 0.750000 0.425387 As\n0.399361 0.750000 0.925387 As\n0.899361 0.250000 0.574613 As\n0.600639 0.250000 0.074613 As\n0.276299 0.632670 0.572439 As\n0.223701 0.867330 0.072439 As\n0.723701 0.132670 0.427561 As\n0.776299 0.367330 0.927561 As\n0.723701 0.367330 0.427561 As\n0.776299 0.132670 0.927561 As\n0.276299 0.867330 0.572439 As\n0.223701 0.632670 0.072439 As\n0.047775 0.591545 0.693824 S\n0.452225 0.908455 0.193824 S\n0.952225 0.091545 0.306176 S\n0.547775 0.408455 0.806176 S\n0.952225 0.408455 0.306176 S\n0.547775 0.091545 0.806176 S\n0.047775 0.908455 0.693824 S\n0.452225 0.591545 0.193824 S\n0.807262 0.750000 0.493538 S\n0.692738 0.750000 0.993538 S\n0.192738 0.250000 0.506462 S\n0.307262 0.250000 0.006462 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.840778334088493,
"density_atomic": 0.03024970837535144,
"volume": 925.6287582202086,
"volume_molar": 19.9080952625218,
"formula_full": "As16 S12",
"formula_reduced": "As4S3",
"formula_anonymous": "A3B4",
"energy": -133.23748978999998,
"energy_per_atom": -4.758481778214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.20148979,
"band_gap": 2.4144,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.157000Z",
"spacegroup": 62
},
{
"id": "mp-1247882",
"created_at": "2022-09-04T14:43:15.373219Z",
"structure_string": "As24 S26\n1.0\n7.102940 -0.056838 3.535798\n0.555179 9.867421 1.125970\n5.281048 -0.880973 27.362206\nAs S\n24 26\ndirect\n0.139037 0.702187 0.994397 As\n0.811035 0.406873 0.172063 As\n0.167273 0.461079 0.528468 As\n0.549182 0.299330 0.285067 As\n0.253344 0.277296 0.818843 As\n0.834068 0.745580 0.101436 As\n0.440884 0.310994 0.658353 As\n0.574941 0.595449 0.377377 As\n0.534981 0.404090 0.919415 As\n0.635022 0.836357 0.335238 As\n0.564636 0.546749 0.260457 As\n0.639784 0.846340 0.681652 As\n0.808685 0.604136 0.596417 As\n0.510106 0.909572 0.582059 As\n0.887948 0.808191 0.516682 As\n0.767989 0.986647 0.073357 As\n0.328391 0.490002 0.578057 As\n0.965515 0.423595 0.898809 As\n0.149603 0.330564 0.990010 As\n0.367362 0.281022 0.239802 As\n0.346608 0.562699 0.686084 As\n0.922974 0.042390 0.371748 As\n0.918395 0.478756 0.233755 As\n0.778947 0.996443 0.723137 As\n0.206682 0.138497 0.030074 S\n0.277195 0.500313 0.015920 S\n0.081408 -0.009153 0.411134 S\n0.146418 0.323134 0.390131 S\n0.030619 0.871735 0.712905 S\n-0.019732 0.477906 0.743644 S\n0.410783 0.048752 0.230842 S\n0.419612 0.021085 0.156907 S\n0.714206 0.270119 0.945310 S\n0.526488 0.108025 0.529608 S\n0.557458 0.070954 0.454162 S\n0.362233 0.647814 0.479022 S\n0.291083 0.168618 0.743917 S\n0.346561 0.111525 0.863528 S\n0.810822 0.646089 0.034329 S\n0.369662 0.589066 0.764191 S\n0.442197 0.939338 0.818295 S\n0.526472 0.419577 0.769830 S\n0.856606 0.713853 0.348033 S\n0.024234 0.297602 0.347352 S\n0.071254 0.690399 0.196513 S\n0.919937 0.699689 0.642979 S\n0.122327 0.356676 0.670260 S\n0.779908 0.969366 0.585291 S\n0.820791 0.825049 0.228957 S\n0.908470 0.100831 0.108485 S\n",
"nsites": 50,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.5125678499928674,
"density_atomic": 0.02874646434546028,
"volume": 1739.3443381114844,
"volume_molar": 20.949152868432783,
"formula_full": "As24 S26",
"formula_reduced": "As12S13",
"formula_anonymous": "A12B13",
"energy": -227.37290241,
"energy_per_atom": -4.5474580482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.29490241,
"band_gap": 0.2079999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.811000Z",
"spacegroup": 1
},
{
"id": "mp-502",
"created_at": "2022-09-04T14:40:17.094242Z",
"structure_string": "As8 S10\n1.0\n8.477349 0.000000 0.000000\n0.000000 8.093877 0.000000\n0.000000 1.806774 8.061856\nAs S\n8 10\ndirect\n0.019395 0.262473 0.388376 As\n0.519395 0.737527 0.611624 As\n0.980605 0.737527 0.611624 As\n0.480605 0.262473 0.388376 As\n0.750000 0.470644 0.951775 As\n0.250000 0.529356 0.048225 As\n0.750000 0.782733 0.977639 As\n0.250000 0.217267 0.022361 As\n0.750000 0.783641 0.465078 S\n0.250000 0.216359 0.534922 S\n0.042569 0.527615 0.224963 S\n0.542569 0.472385 0.775037 S\n0.957431 0.472385 0.775037 S\n0.457431 0.527615 0.224963 S\n0.038904 0.118220 0.182345 S\n0.538904 0.881780 0.817655 S\n0.461096 0.118220 0.182345 S\n0.961096 0.881780 0.817655 S\n",
"nsites": 18,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.7618239282843775,
"density_atomic": 0.03254024402567225,
"volume": 553.1611866769994,
"volume_molar": 18.506747384097373,
"formula_full": "As8 S10",
"formula_reduced": "As4S5",
"formula_anonymous": "A4B5",
"energy": -85.96203582,
"energy_per_atom": -4.775668656666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.93203582,
"band_gap": 1.997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.703000Z",
"spacegroup": 11
}
]
}