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=-decomposes_to&page=12172",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12170",
"results": [
{
"id": "mp-640791",
"created_at": "2022-09-04T14:47:57.796640Z",
"structure_string": "Nd20 Si16\n1.0\n7.778011 0.000000 0.000000\n0.000000 7.971768 0.000000\n0.000000 0.000000 15.187477\nNd Si\n20 16\ndirect\n0.139446 0.513216 0.750000 Nd\n0.811281 0.318766 0.621973 Nd\n0.461902 0.686650 0.899534 Nd\n0.961902 0.813350 0.899534 Nd\n0.188719 0.681234 0.121973 Nd\n0.688719 0.818766 0.121973 Nd\n0.311281 0.181234 0.878027 Nd\n0.188719 0.681234 0.378027 Nd\n0.038098 0.186650 0.100466 Nd\n0.311281 0.181234 0.621973 Nd\n0.860554 0.486784 0.250000 Nd\n0.360554 0.013216 0.250000 Nd\n0.538098 0.313350 0.399534 Nd\n0.811281 0.318766 0.878027 Nd\n0.961902 0.813350 0.600466 Nd\n0.461902 0.686650 0.600466 Nd\n0.038098 0.186650 0.399534 Nd\n0.688719 0.818766 0.378027 Nd\n0.639446 0.986784 0.750000 Nd\n0.538098 0.313350 0.100466 Nd\n0.482014 0.599045 0.250000 Si\n0.250189 0.379850 0.250000 Si\n0.865073 0.525188 0.459335 Si\n0.517986 0.400955 0.750000 Si\n0.634927 0.025188 0.959335 Si\n0.017986 0.099045 0.750000 Si\n0.749811 0.620150 0.750000 Si\n0.750189 0.120150 0.250000 Si\n0.365073 0.974812 0.459335 Si\n0.982014 0.900955 0.250000 Si\n0.365073 0.974812 0.040665 Si\n0.634927 0.025188 0.540665 Si\n0.134927 0.474812 0.959335 Si\n0.134927 0.474812 0.540665 Si\n0.865073 0.525188 0.040665 Si\n0.249811 0.879850 0.750000 Si\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Nd",
"Si"
],
"chemical_system": "Nd-Si",
"density": 5.879399205238013,
"density_atomic": 0.038229063872883856,
"volume": 941.69190539701,
"volume_molar": 15.75278113014833,
"formula_full": "Nd20 Si16",
"formula_reduced": "Nd5Si4",
"formula_anonymous": "A4B5",
"energy": -205.36281835,
"energy_per_atom": -5.7045227319444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.49881835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5018403,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.319000Z",
"spacegroup": 62
},
{
"id": "mp-758088",
"created_at": "2022-09-04T14:47:57.807773Z",
"structure_string": "Ba6 Bi6 O17\n1.0\n-3.169017 4.347753 9.512677\n3.169017 -4.347753 9.512677\n3.169017 4.347753 -9.512677\nBa Bi O\n6 6 17\ndirect\n0.500000 0.000000 0.500000 Ba\n0.177607 0.677607 0.500000 Ba\n0.331918 0.331918 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.668082 0.668082 0.000000 Ba\n0.822393 0.322393 0.500000 Ba\n0.248188 0.500000 0.748188 Bi\n0.082796 0.834279 0.248517 Bi\n0.751812 0.500000 0.251812 Bi\n0.585762 0.834279 0.751483 Bi\n0.414238 0.165721 0.248517 Bi\n0.917204 0.165721 0.751483 Bi\n0.160945 0.669543 0.996453 O\n0.160945 0.164491 0.491402 O\n0.332453 0.832453 0.500000 O\n0.500000 0.500000 0.000000 O\n0.167561 0.167561 0.000000 O\n0.673090 0.669543 0.508598 O\n0.673090 0.164491 0.003547 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.326910 0.835509 0.996453 O\n0.326910 0.330457 0.491402 O\n0.832439 0.832439 0.000000 O\n0.667547 0.167547 0.500000 O\n0.000000 0.500000 0.000000 O\n0.839055 0.835509 0.508598 O\n0.839055 0.330457 0.003547 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O",
"density": 7.4427622024567,
"density_atomic": 0.05531537023398691,
"volume": 524.2665804699216,
"volume_molar": 10.886921183978398,
"formula_full": "Ba6 Bi6 O17",
"formula_reduced": "Ba6Bi6O17",
"formula_anonymous": "A6B6C17",
"energy": -182.76009379,
"energy_per_atom": -6.302072199655173,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.08109379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0275883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.507000Z",
"spacegroup": 71
},
{
"id": "mp-1399005",
"created_at": "2022-09-04T14:47:57.812294Z",
"structure_string": "Mg2 W4 O10\n1.0\n3.222584 0.000000 0.000000\n0.050837 5.234467 0.000000\n0.152517 1.141265 12.491658\nMg W O\n2 4 10\ndirect\n0.228204 0.097321 0.223577 Mg\n0.764715 0.895560 0.777318 Mg\n0.742321 0.597666 0.103963 W\n0.255913 0.398146 0.896302 W\n0.260618 0.424126 0.612220 W\n0.764202 0.584706 0.389141 W\n0.251807 0.618037 0.742548 O\n0.733038 0.382138 0.257442 O\n0.249962 0.350787 0.058166 O\n0.753110 0.657153 0.923693 O\n0.272355 0.347889 0.462470 O\n0.760067 0.652771 0.556154 O\n0.233645 0.810790 0.348551 O\n0.765502 0.197890 0.656664 O\n0.260884 0.084659 0.836667 O\n0.733606 0.931489 0.159216 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-W",
"density": 7.438883052542305,
"density_atomic": 0.07593171070942445,
"volume": 210.71565292699404,
"volume_molar": 7.9309957641354005,
"formula_full": "Mg2 W4 O10",
"formula_reduced": "MgW2O5",
"formula_anonymous": "AB2C5",
"energy": -136.92910037,
"energy_per_atom": -8.558068773125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.30710037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8086844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.781000Z",
"spacegroup": 1
},
{
"id": "mp-1184253",
"created_at": "2022-09-04T14:47:57.812908Z",
"structure_string": "Er1 Tm1 Ag2\n1.0\n0.000000 3.602906 3.602906\n3.602906 0.000000 3.602906\n3.602906 3.602906 0.000000\nEr Tm Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Tm\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Tm",
"Ag"
],
"chemical_system": "Ag-Er-Tm",
"density": 9.798148133697405,
"density_atomic": 0.04276329894230406,
"volume": 93.53815301753899,
"volume_molar": 14.082498097550964,
"formula_full": "Er1 Tm1 Ag2",
"formula_reduced": "ErTmAg2",
"formula_anonymous": "ABC2",
"energy": -16.07874875,
"energy_per_atom": -4.0196871875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.07874875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.022000Z",
"spacegroup": 225
},
{
"id": "mp-1187238",
"created_at": "2022-09-04T14:47:57.813449Z",
"structure_string": "Ta1 Mn2 Ga1\n1.0\n0.000000 2.998788 2.998788\n2.998788 0.000000 2.998788\n2.998788 2.998788 0.000000\nTa Mn Ga\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Ta\n0.499999 0.499999 0.499999 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"Ga"
],
"chemical_system": "Ga-Mn-Ta",
"density": 11.100528573219576,
"density_atomic": 0.07416392444116983,
"volume": 53.93457843743127,
"volume_molar": 8.120040579536798,
"formula_full": "Ta1 Mn2 Ga1",
"formula_reduced": "TaMn2Ga",
"formula_anonymous": "ABC2",
"energy": -34.00467022,
"energy_per_atom": -8.501167555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.00467022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0014014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.474000Z",
"spacegroup": 225
},
{
"id": "mp-773135",
"created_at": "2022-09-04T14:47:57.815027Z",
"structure_string": "Li6 Cu6 P4 O16\n1.0\n5.439021 0.000000 0.000000\n0.050082 6.226681 0.000000\n0.055132 0.001478 10.176704\nLi Cu P O\n6 6 4 16\ndirect\n0.154841 0.999745 0.253748 Li\n0.155601 0.998597 0.752650 Li\n0.329851 0.244956 0.504516 Li\n0.326712 0.249577 0.002095 Li\n0.671481 0.252549 0.753701 Li\n0.846121 0.500570 0.504851 Li\n0.661634 0.261678 0.249740 Cu\n0.821471 0.502746 0.004353 Cu\n0.662090 0.738036 0.252924 Cu\n0.662032 0.742418 0.755175 Cu\n0.335773 0.758152 0.504197 Cu\n0.331624 0.751308 0.000349 Cu\n0.832734 0.007729 0.997441 P\n0.830545 0.006010 0.503199 P\n0.174951 0.490406 0.748150 P\n0.177264 0.495231 0.253771 P\n0.841430 0.004475 0.349948 O\n0.098048 0.012274 0.558445 O\n0.835092 0.008916 0.844424 O\n0.096337 0.014931 0.053938 O\n0.684353 0.204518 0.554861 O\n0.677110 0.205356 0.045819 O\n0.316204 0.292590 0.802896 O\n0.305827 0.290149 0.310273 O\n0.180709 0.486325 0.101128 O\n0.911546 0.499468 0.311570 O\n0.176749 0.487875 0.594650 O\n0.901792 0.484373 0.795659 O\n0.302149 0.708907 0.298535 O\n0.293865 0.705397 0.796272 O\n0.704679 0.792483 0.549400 O\n0.699385 0.802256 0.048731 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.867906748655154,
"density_atomic": 0.09284648846956833,
"volume": 344.6549301699054,
"volume_molar": 6.486126572222316,
"formula_full": "Li6 Cu6 P4 O16",
"formula_reduced": "Li3Cu3(PO4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -202.85405233,
"energy_per_atom": -6.3391891353125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.86205233,
"band_gap": 0.6978,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.053000Z",
"spacegroup": 1
},
{
"id": "mp-1236061",
"created_at": "2022-09-04T14:47:57.818273Z",
"structure_string": "Li1 La2 Ti1 Cr1 O6\n1.0\n3.233762 1.507744 5.496429\n-2.696865 1.612923 5.147545\n0.356260 -3.243822 5.361054\nLi La Ti Cr O\n1 2 1 1 6\ndirect\n0.099415 0.228221 0.075994 Li\n0.329555 0.285515 0.298129 La\n0.770313 0.799272 0.776636 La\n0.980851 0.952537 0.003078 Ti\n0.504885 0.486890 0.514267 Cr\n0.634462 0.837940 0.229383 O\n0.906277 0.173281 0.666607 O\n0.203913 0.584526 0.895956 O\n0.098021 0.780162 0.299882 O\n0.737408 0.349106 0.142392 O\n0.353946 0.141599 0.728628 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Li",
"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-La-Li-O-Ti",
"density": 5.269626707136032,
"density_atomic": 0.07263222276480714,
"volume": 151.44793290464855,
"volume_molar": 8.29127972511663,
"formula_full": "Li1 La2 Ti1 Cr1 O6",
"formula_reduced": "LiLa2TiCrO6",
"formula_anonymous": "ABCD2E6",
"energy": -92.01085017999998,
"energy_per_atom": -8.364622743636362,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.88985018,
"band_gap": 0.2176,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9950476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.739000Z",
"spacegroup": 1
},
{
"id": "mp-1199442",
"created_at": "2022-09-04T14:47:57.821377Z",
"structure_string": "Sc40 Ru8 Cl72\n1.0\n11.766506 -0.000000 -0.000000\n0.000000 11.766506 -0.000000\n-5.883253 -5.883253 20.943492\nSc Ru Cl\n40 8 72\ndirect\n0.478755 0.362748 0.311757 Sc\n0.833002 0.449010 0.311757 Sc\n0.862748 0.333002 0.811757 Sc\n0.949010 0.978755 0.811757 Sc\n0.521245 0.637252 0.688243 Sc\n0.166998 0.550990 0.688243 Sc\n0.137252 0.666998 0.188243 Sc\n0.050990 0.021245 0.188243 Sc\n0.104473 0.590002 0.323674 Sc\n0.219201 0.233672 0.323674 Sc\n0.090002 0.719201 0.823674 Sc\n0.733672 0.604473 0.823674 Sc\n0.895527 0.409998 0.676326 Sc\n0.780799 0.766328 0.676326 Sc\n0.909998 0.280799 0.176326 Sc\n0.266328 0.395527 0.176326 Sc\n0.395115 0.632399 0.309551 Sc\n0.914436 0.177152 0.309551 Sc\n0.132399 0.414436 0.809551 Sc\n0.677152 0.895115 0.809551 Sc\n0.604885 0.367601 0.690449 Sc\n0.085564 0.822848 0.690449 Sc\n0.867601 0.585564 0.190449 Sc\n0.322848 0.104885 0.190449 Sc\n0.354859 0.508284 0.422389 Sc\n0.067530 0.414105 0.422389 Sc\n0.008284 0.567530 0.922389 Sc\n0.914105 0.854859 0.922389 Sc\n0.645141 0.491716 0.577611 Sc\n0.932470 0.585895 0.577611 Sc\n0.991716 0.432470 0.077611 Sc\n0.085895 0.145141 0.077611 Sc\n0.567178 0.917812 0.434462 Sc\n0.867284 0.016650 0.434462 Sc\n0.417812 0.367284 0.934461 Sc\n0.516650 0.067178 0.934461 Sc\n0.432822 0.082188 0.565539 Sc\n0.132716 0.983350 0.565539 Sc\n0.582188 0.632716 0.065538 Sc\n0.483350 0.932822 0.065538 Sc\n0.272359 0.440446 0.301053 Ru\n0.028694 0.360607 0.301053 Ru\n0.940446 0.528694 0.801053 Ru\n0.860607 0.772359 0.801053 Ru\n0.727641 0.559554 0.698947 Ru\n0.971306 0.639393 0.698947 Ru\n0.059554 0.471306 0.198947 Ru\n0.139393 0.227641 0.198947 Ru\n0.457138 0.282457 0.189831 Cl\n0.732694 0.407374 0.189831 Cl\n0.782457 0.232694 0.689831 Cl\n0.907374 0.957138 0.689831 Cl\n0.542862 0.717543 0.810169 Cl\n0.267306 0.592626 0.810169 Cl\n0.217543 0.767306 0.310169 Cl\n0.092626 0.042862 0.310169 Cl\n0.178661 0.620911 0.448669 Cl\n0.270009 0.327758 0.448669 Cl\n0.120911 0.770009 0.948669 Cl\n0.827758 0.678661 0.948669 Cl\n0.821339 0.379089 0.551331 Cl\n0.729991 0.672242 0.551331 Cl\n0.879089 0.229991 0.051331 Cl\n0.172242 0.321339 0.051331 Cl\n0.551914 0.416508 0.436495 Cl\n0.884582 0.519987 0.436495 Cl\n0.916508 0.384582 0.936495 Cl\n0.019987 0.051914 0.936495 Cl\n0.448086 0.583492 0.563505 Cl\n0.115418 0.480013 0.563505 Cl\n0.083492 0.615418 0.063505 Cl\n0.980013 0.948086 0.063505 Cl\n0.422160 0.149089 0.312101 Cl\n0.889942 0.663012 0.312101 Cl\n0.649089 0.389942 0.812101 Cl\n0.163012 0.922160 0.812101 Cl\n0.577840 0.850911 0.687899 Cl\n0.110058 0.336988 0.687899 Cl\n0.350911 0.610058 0.187899 Cl\n0.836988 0.077840 0.187899 Cl\n0.506519 0.840945 0.319933 Cl\n0.813414 0.978988 0.319933 Cl\n0.340945 0.313414 0.819933 Cl\n0.478988 0.006519 0.819933 Cl\n0.493481 0.159055 0.680067 Cl\n0.186586 0.021012 0.680067 Cl\n0.659055 0.686586 0.180067 Cl\n0.521012 0.993481 0.180067 Cl\n0.464457 0.715590 0.433038 Cl\n0.968581 0.217448 0.433038 Cl\n0.215590 0.468581 0.933038 Cl\n0.717448 0.964457 0.933038 Cl\n0.535543 0.284410 0.566962 Cl\n0.031419 0.782552 0.566962 Cl\n0.784410 0.531419 0.066962 Cl\n0.282552 0.035543 0.066962 Cl\n0.599046 0.544039 0.314823 Cl\n0.715777 0.270783 0.314823 Cl\n0.044039 0.215777 0.814823 Cl\n0.770783 0.099046 0.814823 Cl\n0.400954 0.455961 0.685177 Cl\n0.284223 0.729217 0.685177 Cl\n0.955961 0.784223 0.185177 Cl\n0.229217 0.900954 0.185177 Cl\n0.387017 0.026289 0.443715 Cl\n0.056698 0.917426 0.443715 Cl\n0.526289 0.556698 0.943715 Cl\n0.417426 0.887017 0.943715 Cl\n0.612983 0.973711 0.556285 Cl\n0.943302 0.082574 0.556285 Cl\n0.473711 0.443302 0.056285 Cl\n0.582574 0.112983 0.056285 Cl\n0.765189 0.835487 0.440365 Cl\n0.675175 0.104877 0.440365 Cl\n0.335487 0.175175 0.940365 Cl\n0.604877 0.265189 0.940365 Cl\n0.234811 0.164513 0.559635 Cl\n0.324825 0.895123 0.559635 Cl\n0.664513 0.824825 0.059635 Cl\n0.395123 0.734811 0.059635 Cl\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Sc",
"Ru",
"Cl"
],
"chemical_system": "Cl-Ru-Sc",
"density": 2.954644339718341,
"density_atomic": 0.041384442553436054,
"volume": 2899.640362318634,
"volume_molar": 14.551702012716845,
"formula_full": "Sc40 Ru8 Cl72",
"formula_reduced": "Sc5RuCl9",
"formula_anonymous": "AB5C9",
"energy": -721.5098418399999,
"energy_per_atom": -6.012582015333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -677.30184184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.928357,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.184000Z",
"spacegroup": 88
},
{
"id": "mp-30935",
"created_at": "2022-09-04T14:47:57.824890Z",
"structure_string": "B34 F54\n1.0\n7.417754 0.000000 0.000000\n2.055561 13.220233 0.000000\n2.490621 4.478146 12.781095\nB F\n34 54\ndirect\n0.819263 0.631469 0.974816 B\n0.180737 0.368531 0.025184 B\n0.771605 0.722011 0.844140 B\n0.228395 0.277989 0.155860 B\n0.887096 0.841472 0.805133 B\n0.112904 0.158528 0.194867 B\n0.725026 0.792228 0.924923 B\n0.274974 0.207772 0.075077 B\n0.954803 0.691146 0.758682 B\n0.045197 0.308854 0.241318 B\n0.575077 0.696640 0.810484 B\n0.424923 0.303360 0.189516 B\n0.837658 0.870148 0.967810 B\n0.162342 0.129852 0.032190 B\n0.498143 0.802269 0.977744 B\n0.501857 0.197731 0.022256 B\n0.742984 0.414258 0.761530 B\n0.257016 0.585742 0.238470 B\n0.893918 0.671836 0.488033 B\n0.106082 0.328164 0.511967 B\n0.782496 0.882063 0.472438 B\n0.217504 0.117937 0.527562 B\n0.718289 0.653570 0.307693 B\n0.281711 0.346430 0.692307 B\n0.490072 0.837729 0.252829 B\n0.509928 0.162271 0.747171 B\n0.751520 0.780760 0.427684 B\n0.248480 0.219240 0.572316 B\n0.717619 0.893972 0.306328 B\n0.282381 0.106028 0.693672 B\n0.635322 0.764993 0.343400 B\n0.364678 0.235007 0.656600 B\n0.483279 0.734525 0.469128 B\n0.516721 0.265475 0.530872 B\n0.799134 0.975878 0.938825 F\n0.200866 0.024122 0.061175 F\n0.424730 0.731241 0.065928 F\n0.575270 0.268759 0.934072 F\n0.387162 0.886006 0.929330 F\n0.612838 0.113994 0.070670 F\n0.048986 0.176981 0.961351 F\n0.951014 0.823019 0.038649 F\n0.441387 0.290217 0.288364 F\n0.558613 0.709783 0.711636 F\n0.573503 0.332176 0.119119 F\n0.426497 0.667824 0.880881 F\n0.036447 0.261475 0.345244 F\n0.963553 0.738525 0.654756 F\n0.920403 0.391052 0.208000 F\n0.079597 0.608948 0.792000 F\n0.185576 0.072295 0.266497 F\n0.814424 0.927705 0.733503 F\n0.929383 0.163424 0.190503 F\n0.070617 0.836576 0.809497 F\n0.300146 0.439197 0.973187 F\n0.699854 0.560803 0.026813 F\n0.633168 0.190692 0.504648 F\n0.366832 0.809308 0.495352 F\n0.539491 0.367533 0.479183 F\n0.460509 0.632467 0.520817 F\n0.396660 0.017552 0.688089 F\n0.603340 0.982448 0.311911 F\n0.128863 0.089130 0.763566 F\n0.871137 0.910870 0.236434 F\n0.691133 0.157304 0.718739 F\n0.308867 0.842696 0.281261 F\n0.450504 0.124298 0.849990 F\n0.549496 0.875702 0.150010 F\n0.229205 0.440197 0.622945 F\n0.770795 0.559803 0.377055 F\n0.260051 0.342712 0.791994 F\n0.739949 0.657288 0.208006 F\n0.345017 0.092711 0.456557 F\n0.654983 0.907289 0.543443 F\n0.060938 0.072252 0.554620 F\n0.939062 0.927748 0.445380 F\n0.162316 0.408796 0.427005 F\n0.837684 0.591204 0.572995 F\n0.927368 0.333802 0.549333 F\n0.072632 0.666198 0.450667 F\n0.015152 0.383209 0.996190 F\n0.984848 0.616791 0.003810 F\n0.270085 0.514715 0.189127 F\n0.729915 0.485285 0.810873 F\n0.110355 0.656408 0.235577 F\n0.889645 0.343592 0.764423 F\n0.390221 0.584733 0.291678 F\n0.609779 0.415267 0.708322 F\n",
"nsites": 88,
"nelements": 2,
"elements": [
"B",
"F"
],
"chemical_system": "B-F",
"density": 1.846174130073592,
"density_atomic": 0.07021066288255226,
"volume": 1253.3708754068534,
"volume_molar": 8.57724526839147,
"formula_full": "B34 F54",
"formula_reduced": "B17F27",
"formula_anonymous": "A17B27",
"energy": -541.05470865,
"energy_per_atom": -6.148348961931817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.10670865,
"band_gap": 4.5644,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.745000Z",
"spacegroup": 2
},
{
"id": "mp-1232032",
"created_at": "2022-09-04T14:47:57.839636Z",
"structure_string": "Y8 Mg4 S16\n1.0\n13.575660 0.000000 0.000000\n0.000000 7.914680 0.000000\n0.000000 0.000000 6.541244\nY Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.232569 0.750000 0.000094 Y\n0.767431 0.250000 0.999906 Y\n0.267431 0.250000 0.500094 Y\n0.732569 0.750000 0.499906 Y\n0.093336 0.250000 0.922788 Mg\n0.906664 0.750000 0.077212 Mg\n0.406664 0.750000 0.422788 Mg\n0.593336 0.250000 0.577212 Mg\n0.168537 0.009415 0.742656 S\n0.831463 0.990585 0.257344 S\n0.331463 0.990585 0.242656 S\n0.668537 0.009415 0.757344 S\n0.668537 0.490585 0.757344 S\n0.331463 0.509415 0.242656 S\n0.831463 0.509415 0.257344 S\n0.168537 0.490585 0.742656 S\n0.070393 0.750000 0.247116 S\n0.929607 0.250000 0.752884 S\n0.429607 0.250000 0.747116 S\n0.570393 0.750000 0.252884 S\n0.091587 0.250000 0.290205 S\n0.908413 0.750000 0.709795 S\n0.408413 0.750000 0.790205 S\n0.591587 0.250000 0.209795 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"Mg",
"S"
],
"chemical_system": "Mg-S-Y",
"density": 3.12222241405485,
"density_atomic": 0.03983853585187492,
"volume": 702.8370747385848,
"volume_molar": 15.116370697937136,
"formula_full": "Y8 Mg4 S16",
"formula_reduced": "Y2MgS4",
"formula_anonymous": "AB2C4",
"energy": -184.78320881,
"energy_per_atom": -6.599400314642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.73520881,
"band_gap": 2.4935,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.006429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.372000Z",
"spacegroup": 62
},
{
"id": "mp-1190459",
"created_at": "2022-09-04T14:47:57.842366Z",
"structure_string": "Na2 As2 O12\n1.0\n0.000000 -4.603540 0.000000\n-6.237031 0.000000 -0.093254\n-1.137323 0.000000 -8.565383\nNa As O\n2 2 12\ndirect\n0.088294 0.734326 0.049460 Na\n0.588294 0.265674 0.950540 Na\n0.358166 0.865028 0.426723 As\n0.858166 0.134972 0.573277 As\n0.309690 0.948795 0.219483 O\n0.809690 0.051205 0.780517 O\n0.488472 0.108541 0.504024 O\n0.988472 0.891459 0.495976 O\n0.105319 0.296891 0.053825 O\n0.605319 0.703109 0.946175 O\n0.016529 0.121152 0.145329 O\n0.516529 0.878848 0.854671 O\n0.103150 0.508204 0.758411 O\n0.603150 0.491796 0.241589 O\n0.864380 0.493791 0.284325 O\n0.364380 0.506209 0.715675 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"As",
"O"
],
"chemical_system": "As-Na-O",
"density": 2.623739751825297,
"density_atomic": 0.06518781652629503,
"volume": 245.44463755042366,
"volume_molar": 9.238138475723956,
"formula_full": "Na2 As2 O12",
"formula_reduced": "NaAsO6",
"formula_anonymous": "ABC6",
"energy": -82.2534948,
"energy_per_atom": -5.140843425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.3214948,
"band_gap": 0.1688999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.092000Z",
"spacegroup": 4
},
{
"id": "mp-2566",
"created_at": "2022-09-04T14:47:57.845572Z",
"structure_string": "Pu1 Sb1\n1.0\n0.000000 3.134345 3.134345\n3.134345 0.000000 3.134345\n3.134345 3.134345 0.000000\nPu Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pu",
"Sb"
],
"chemical_system": "Pu-Sb",
"density": 9.862225233923663,
"density_atomic": 0.032475781160343796,
"volume": 61.58435389514823,
"volume_molar": 18.543482388511848,
"formula_full": "Pu1 Sb1",
"formula_reduced": "PuSb",
"formula_anonymous": "AB",
"energy": -19.86176998,
"energy_per_atom": -9.93088499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.66976998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0303919,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.476000Z",
"spacegroup": 225
}
]
}