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=110",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=108",
"results": [
{
"id": "mp-9821",
"created_at": "2022-09-04T14:39:27.497806Z",
"structure_string": "Rb1 Sb1 F6\n1.0\n3.503673 -3.934069 0.000000\n3.503673 3.934069 0.000000\n-0.913663 0.000000 5.188241\nRb Sb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.294790 0.211196 0.919173 F\n0.919173 0.294790 0.211196 F\n0.788804 0.080827 0.705210 F\n0.080827 0.705210 0.788804 F\n0.705210 0.788804 0.080827 F\n0.211196 0.919173 0.294790 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"F"
],
"chemical_system": "F-Rb-Sb",
"density": 3.7293538422906516,
"density_atomic": 0.055933798140880515,
"volume": 143.02622503571797,
"volume_molar": 10.766550744206622,
"formula_full": "Rb1 Sb1 F6",
"formula_reduced": "RbSbF6",
"formula_anonymous": "ABC6",
"energy": -39.85603384,
"energy_per_atom": -4.98200423,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.08403384,
"band_gap": 4.8849,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004584,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.813000Z",
"spacegroup": 148
},
{
"id": "mp-1110981",
"created_at": "2022-09-04T14:39:27.510446Z",
"structure_string": "Cs2 Na1 Nd1 F6\n1.0\n0.000000 4.655177 4.655177\n4.655177 0.000000 4.655177\n4.655177 4.655177 0.000000\nCs Na Nd F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.245794 0.245794 0.754206 F\n0.245794 0.754206 0.754206 F\n0.754206 0.754206 0.245794 F\n0.245794 0.754206 0.245794 F\n0.754206 0.245794 0.754206 F\n0.754206 0.245794 0.245794 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Nd",
"F"
],
"chemical_system": "Cs-F-Na-Nd",
"density": 4.502192973249622,
"density_atomic": 0.04956343629954292,
"volume": 201.7616361295801,
"volume_molar": 12.15036972740233,
"formula_full": "Cs2 Na1 Nd1 F6",
"formula_reduced": "Cs2NaNdF6",
"formula_anonymous": "ABC2D6",
"energy": -54.66767665,
"energy_per_atom": -5.466767665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.89567665,
"band_gap": 6.7399,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.187000Z",
"spacegroup": 225
},
{
"id": "mp-759139",
"created_at": "2022-09-04T14:39:27.548350Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n6.012931 0.000000 0.000000\n3.006112 5.218986 0.000000\n1.498545 2.585086 7.359192\nLi V O F\n8 4 8 4\ndirect\n0.814483 0.419057 0.864871 Li\n0.347328 0.880337 0.853013 Li\n0.839102 0.893359 0.856146 Li\n0.334796 0.420067 0.863768 Li\n0.650486 0.585021 0.144959 Li\n0.170230 0.088198 0.151147 Li\n0.651326 0.122858 0.140224 Li\n0.194051 0.583457 0.142794 Li\n0.495770 0.251133 0.491816 V\n0.999236 0.749115 0.501040 V\n0.496859 0.759590 0.494713 V\n0.006807 0.250650 0.493196 V\n0.501094 0.501933 0.997585 O\n0.660706 0.849706 0.645564 O\n0.169598 0.339740 0.644328 O\n0.833292 0.158255 0.354720 O\n0.337385 0.656196 0.353725 O\n0.829352 0.652293 0.355467 O\n0.166651 0.847835 0.646627 O\n0.333000 0.159340 0.342713 O\n0.998778 0.000778 0.999523 F\n0.501446 0.001416 0.997250 F\n0.668189 0.330304 0.664239 F\n0.000036 0.499327 0.000570 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.331139347419372,
"density_atomic": 0.10392230142287642,
"volume": 230.94176775724173,
"volume_molar": 5.794849303322247,
"formula_full": "Li8 V4 O8 F4",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
"energy": -161.72835338000002,
"energy_per_atom": -6.738681390833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.58435338,
"band_gap": 1.3416,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0013194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.283000Z",
"spacegroup": 1
},
{
"id": "mp-22820",
"created_at": "2022-09-04T14:39:27.597060Z",
"structure_string": "Na8 In4 Ni4 F28\n1.0\n7.429133 0.000000 0.000000\n0.000000 7.599476 0.000000\n0.000000 0.000000 10.428563\nNa In Ni F\n8 4 4 28\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.250000 0.247223 0.768763 Na\n0.250000 0.252777 0.268763 Na\n0.750000 0.747223 0.731237 Na\n0.750000 0.752777 0.231237 Na\n0.250000 0.772442 0.768018 In\n0.750000 0.227558 0.231982 In\n0.750000 0.272442 0.731982 In\n0.250000 0.727558 0.268018 In\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.494791 0.303230 0.631257 F\n0.994791 0.696770 0.368743 F\n0.505209 0.803230 0.868743 F\n0.005209 0.196770 0.131257 F\n0.505209 0.696770 0.368743 F\n0.005209 0.303230 0.631257 F\n0.494791 0.196770 0.131257 F\n0.994791 0.803230 0.868743 F\n0.448406 0.692299 0.628759 F\n0.948406 0.307701 0.371241 F\n0.551594 0.192299 0.871241 F\n0.051594 0.807701 0.128759 F\n0.551594 0.307701 0.371241 F\n0.051594 0.692299 0.628759 F\n0.448406 0.807701 0.128759 F\n0.948406 0.192299 0.871241 F\n0.250000 0.017185 0.930589 F\n0.750000 0.982815 0.069411 F\n0.750000 0.517185 0.569411 F\n0.250000 0.482815 0.430589 F\n0.250000 0.997159 0.653215 F\n0.750000 0.002841 0.346785 F\n0.750000 0.497159 0.846785 F\n0.250000 0.502841 0.153215 F\n0.250000 0.524534 0.859888 F\n0.750000 0.475466 0.140112 F\n0.750000 0.024534 0.640112 F\n0.250000 0.975466 0.359888 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"In",
"Ni",
"F"
],
"chemical_system": "F-In-Na-Ni",
"density": 3.9764637142737036,
"density_atomic": 0.07473196921487889,
"volume": 588.7707826015609,
"volume_molar": 8.058319382277178,
"formula_full": "Na8 In4 Ni4 F28",
"formula_reduced": "Na2InNiF7",
"formula_anonymous": "ABC2D7",
"energy": -220.5534566,
"energy_per_atom": -5.012578559090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.45345660000004,
"band_gap": 1.0609,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9995969,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.480000Z",
"spacegroup": 62
},
{
"id": "mp-581194",
"created_at": "2022-09-04T14:39:27.633090Z",
"structure_string": "Cs8 B40 O64\n1.0\n8.126630 0.000000 0.000000\n0.000000 12.304909 0.000000\n0.000000 0.000000 15.171168\nCs B O\n8 40 64\ndirect\n0.045539 0.212553 0.623107 Cs\n0.545539 0.212553 0.876893 Cs\n0.545539 0.287447 0.376893 Cs\n0.454461 0.787447 0.123107 Cs\n0.045539 0.287447 0.123107 Cs\n0.954461 0.712553 0.876893 Cs\n0.454461 0.712553 0.623107 Cs\n0.954461 0.787447 0.376893 Cs\n0.970063 0.730950 0.625071 B\n0.512884 0.964724 0.337434 B\n0.449995 0.905568 0.793348 B\n0.949995 0.594432 0.206652 B\n0.487116 0.464724 0.162566 B\n0.619495 0.899832 0.922061 B\n0.487116 0.035276 0.662566 B\n0.119495 0.899832 0.577939 B\n0.987116 0.464724 0.337434 B\n0.677078 0.080089 0.547189 B\n0.880505 0.100168 0.422061 B\n0.470063 0.730950 0.874929 B\n0.970063 0.769050 0.125071 B\n0.012884 0.535276 0.662566 B\n0.949995 0.905568 0.706652 B\n0.550005 0.094432 0.206652 B\n0.822922 0.919911 0.047189 B\n0.987116 0.035276 0.837434 B\n0.119495 0.600168 0.077939 B\n0.529937 0.230950 0.625071 B\n0.322922 0.919911 0.452811 B\n0.050005 0.094432 0.293348 B\n0.677078 0.419911 0.047189 B\n0.822922 0.580089 0.547189 B\n0.029937 0.230950 0.874929 B\n0.380505 0.100168 0.077939 B\n0.529937 0.269050 0.125071 B\n0.050005 0.405568 0.793348 B\n0.619495 0.600168 0.422061 B\n0.012884 0.964724 0.162566 B\n0.550005 0.405568 0.706652 B\n0.029937 0.269050 0.374929 B\n0.512884 0.535276 0.837434 B\n0.322922 0.580089 0.952811 B\n0.380505 0.399832 0.577939 B\n0.880505 0.399832 0.922061 B\n0.177078 0.080089 0.952811 B\n0.177078 0.419911 0.452811 B\n0.470063 0.769050 0.374929 B\n0.449995 0.594432 0.293348 B\n0.218320 0.543163 0.019115 O\n0.946599 0.141215 0.826371 O\n0.097850 0.499041 0.402457 O\n0.946599 0.358785 0.326371 O\n0.155439 0.312488 0.436052 O\n0.844561 0.687512 0.563948 O\n0.446599 0.141215 0.673629 O\n0.952877 0.038961 0.354954 O\n0.446599 0.358785 0.173629 O\n0.344561 0.812488 0.436052 O\n0.281680 0.043163 0.019115 O\n0.416787 0.546042 0.213634 O\n0.593579 0.791181 0.928143 O\n0.083213 0.046042 0.213634 O\n0.553401 0.641215 0.826371 O\n0.093579 0.708819 0.071857 O\n0.402150 0.999041 0.402457 O\n0.593579 0.708819 0.428143 O\n0.106635 0.303414 0.809000 O\n0.053401 0.641215 0.673629 O\n0.606635 0.303414 0.691000 O\n0.053401 0.858785 0.173629 O\n0.916787 0.546042 0.286366 O\n0.902150 0.500959 0.597543 O\n0.597850 0.000959 0.597543 O\n0.393365 0.696586 0.309000 O\n0.553401 0.858785 0.326371 O\n0.344561 0.687512 0.936052 O\n0.547123 0.538961 0.354954 O\n0.844561 0.812488 0.063948 O\n0.583213 0.453958 0.786366 O\n0.047123 0.961039 0.645046 O\n0.083213 0.453958 0.713634 O\n0.906421 0.208819 0.428143 O\n0.655439 0.187512 0.563948 O\n0.406421 0.291181 0.571857 O\n0.781680 0.456837 0.980885 O\n0.906421 0.291181 0.928143 O\n0.597850 0.499041 0.097543 O\n0.781680 0.043163 0.480885 O\n0.902150 0.999041 0.097543 O\n0.452877 0.461039 0.645046 O\n0.718320 0.956837 0.980885 O\n0.406421 0.208819 0.071857 O\n0.718320 0.543163 0.480885 O\n0.093579 0.791181 0.571857 O\n0.893365 0.696586 0.191000 O\n0.416787 0.953958 0.713634 O\n0.547123 0.961039 0.854954 O\n0.655439 0.312488 0.063948 O\n0.583213 0.046042 0.286366 O\n0.606635 0.196586 0.191000 O\n0.047123 0.538961 0.145046 O\n0.893365 0.803414 0.691000 O\n0.281680 0.456837 0.519115 O\n0.402150 0.500959 0.902457 O\n0.155439 0.187512 0.936052 O\n0.106635 0.196586 0.309000 O\n0.097850 0.000959 0.902457 O\n0.393365 0.803414 0.809000 O\n0.916787 0.953958 0.786366 O\n0.952877 0.461039 0.854954 O\n0.452877 0.038961 0.145046 O\n0.218320 0.956837 0.519115 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Cs",
"B",
"O"
],
"chemical_system": "B-Cs-O",
"density": 2.7579131127301357,
"density_atomic": 0.07382613146949611,
"volume": 1517.078001659572,
"volume_molar": 8.1571939909763,
"formula_full": "Cs8 B40 O64",
"formula_reduced": "CsB5O8",
"formula_anonymous": "AB5C8",
"energy": -908.52683544,
"energy_per_atom": -8.111846745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.55883544,
"band_gap": 5.9417,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.525000Z",
"spacegroup": 61
},
{
"id": "mp-771005",
"created_at": "2022-09-04T14:39:10.298536Z",
"structure_string": "Lu4 Ta12 O36\n1.0\n6.435885 0.000000 0.000000\n0.000000 7.620504 0.000000\n0.000000 0.000000 12.610960\nLu Ta O\n4 12 36\ndirect\n0.054981 0.250000 0.458774 Lu\n0.445019 0.750000 0.958774 Lu\n0.554981 0.250000 0.041226 Lu\n0.945019 0.750000 0.541226 Lu\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.205287 0.002660 0.712573 Ta\n0.205287 0.497340 0.712573 Ta\n0.294713 0.502660 0.212573 Ta\n0.294713 0.997340 0.212573 Ta\n0.500000 0.000000 0.500000 Ta\n0.500000 0.500000 0.500000 Ta\n0.705287 0.002660 0.787427 Ta\n0.705287 0.497340 0.787427 Ta\n0.794713 0.502660 0.287427 Ta\n0.794713 0.997340 0.287427 Ta\n0.016005 0.042413 0.842883 O\n0.016005 0.457587 0.842883 O\n0.087533 0.750000 0.975046 O\n0.102367 0.039257 0.333078 O\n0.102367 0.460743 0.333078 O\n0.165152 0.250000 0.669670 O\n0.206175 0.750000 0.696747 O\n0.204562 0.541075 0.535960 O\n0.204562 0.958925 0.535960 O\n0.295438 0.458925 0.035960 O\n0.295438 0.041075 0.035960 O\n0.293825 0.250000 0.196747 O\n0.334848 0.750000 0.169670 O\n0.397633 0.539257 0.833078 O\n0.397633 0.960743 0.833078 O\n0.412467 0.250000 0.475046 O\n0.483995 0.542413 0.342883 O\n0.483995 0.957587 0.342883 O\n0.516005 0.042413 0.657117 O\n0.516005 0.457587 0.657117 O\n0.587533 0.750000 0.524954 O\n0.602367 0.039257 0.166922 O\n0.602367 0.460743 0.166922 O\n0.665152 0.250000 0.830330 O\n0.706175 0.750000 0.803253 O\n0.704562 0.541075 0.964040 O\n0.704562 0.958925 0.964040 O\n0.795438 0.041075 0.464040 O\n0.795438 0.458925 0.464040 O\n0.793825 0.250000 0.303253 O\n0.834848 0.750000 0.330330 O\n0.897633 0.539257 0.666922 O\n0.897633 0.960743 0.666922 O\n0.912467 0.250000 0.024954 O\n0.983995 0.542413 0.157117 O\n0.983995 0.957587 0.157117 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Lu",
"Ta",
"O"
],
"chemical_system": "Lu-O-Ta",
"density": 9.255035743018412,
"density_atomic": 0.08407429317012928,
"volume": 618.500590837855,
"volume_molar": 7.162880034939864,
"formula_full": "Lu4 Ta12 O36",
"formula_reduced": "LuTa3O9",
"formula_anonymous": "AB3C9",
"energy": -519.8388904,
"energy_per_atom": -9.996901738461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.1068904,
"band_gap": 2.6285,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0945426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.775000Z",
"spacegroup": 62
},
{
"id": "mp-776469",
"created_at": "2022-09-04T14:40:40.299654Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.738210 0.000000 0.000000\n-0.134792 9.748951 0.000000\n-0.003623 -2.403912 10.864966\nLi Mn P O\n8 8 16 56\ndirect\n0.571658 0.166868 0.538537 Li\n0.390215 0.407422 0.972069 Li\n0.063989 0.362186 0.476885 Li\n0.605472 0.588273 0.029875 Li\n0.908721 0.648811 0.045090 Li\n0.097716 0.915288 0.974805 Li\n0.413392 0.825345 0.453989 Li\n0.719378 0.880024 0.548836 Li\n0.073808 0.199769 0.671878 Mn\n0.788788 0.257932 0.828970 Mn\n0.278294 0.225992 0.168958 Mn\n0.573445 0.304989 0.326907 Mn\n0.427363 0.702533 0.677661 Mn\n0.721470 0.769740 0.834249 Mn\n0.216311 0.734419 0.169707 Mn\n0.930171 0.805148 0.333851 Mn\n0.554243 0.025013 0.757059 P\n0.285550 0.115077 0.881801 P\n0.070598 0.066059 0.244664 P\n0.851417 0.127173 0.431667 P\n0.356182 0.381701 0.574217 P\n0.575728 0.434611 0.759475 P\n0.942849 0.522612 0.749123 P\n0.791384 0.378863 0.114913 P\n0.207879 0.615965 0.885085 P\n0.061484 0.468521 0.240539 P\n0.425851 0.564883 0.240287 P\n0.652521 0.625125 0.419696 P\n0.144416 0.877489 0.572755 P\n0.925366 0.929849 0.758803 P\n0.715308 0.889396 0.115455 P\n0.445941 0.975820 0.247441 P\n0.583323 0.017475 0.622724 O\n0.152799 0.034276 0.569995 O\n0.912208 0.077978 0.733763 O\n0.656480 0.112416 0.848070 O\n0.409947 0.098827 0.782422 O\n0.174963 0.187517 0.819092 O\n0.340931 0.222271 0.997864 O\n0.744821 0.024693 0.082858 O\n0.926097 0.124208 0.300793 O\n0.080094 0.066601 0.110425 O\n0.450349 0.126535 0.216052 O\n0.711580 0.188449 0.417471 O\n0.181953 0.172550 0.310233 O\n0.946725 0.216819 0.529422 O\n0.446163 0.294696 0.471903 O\n0.683034 0.324360 0.698822 O\n0.212882 0.323241 0.583462 O\n0.951764 0.370571 0.783930 O\n0.430955 0.369214 0.700694 O\n0.567088 0.434792 0.894849 O\n0.233476 0.479553 0.919060 O\n0.841230 0.274601 0.999591 O\n0.669627 0.317620 0.176534 O\n0.911898 0.395880 0.215959 O\n0.408005 0.420764 0.271748 O\n0.158165 0.376457 0.148225 O\n0.914750 0.517784 0.618200 O\n0.661271 0.472701 0.429438 O\n0.351709 0.538914 0.570826 O\n0.090891 0.483025 0.373020 O\n0.849946 0.611534 0.850704 O\n0.593033 0.580476 0.729189 O\n0.092231 0.595273 0.779835 O\n0.328012 0.684870 0.829594 O\n0.144066 0.724535 0.998896 O\n0.768486 0.522761 0.089243 O\n0.428867 0.566327 0.105035 O\n0.571818 0.629816 0.293516 O\n0.052792 0.615183 0.198282 O\n0.791379 0.693926 0.406657 O\n0.318660 0.675379 0.302911 O\n0.567928 0.720301 0.522243 O\n0.063157 0.790898 0.463818 O\n0.804701 0.833538 0.694402 O\n0.286930 0.820333 0.586580 O\n0.543719 0.871695 0.785098 O\n0.924760 0.912697 0.890018 O\n0.064268 0.864456 0.696797 O\n0.253962 0.974765 0.906318 O\n0.664641 0.770076 0.002580 O\n0.830807 0.815908 0.176994 O\n0.591652 0.901241 0.213725 O\n0.341180 0.886941 0.157341 O\n0.081900 0.915681 0.272690 O\n0.837260 0.976108 0.447768 O\n0.428151 0.980957 0.381608 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0370971724394162,
"density_atomic": 0.08531340531399548,
"volume": 1031.4908855896272,
"volume_molar": 7.058844665542944,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.1320381500001,
"energy_per_atom": -7.637864069886365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.31603815,
"band_gap": 0.4067,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9964036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.026000Z",
"spacegroup": 1
},
{
"id": "mp-7087",
"created_at": "2022-09-04T14:39:30.723646Z",
"structure_string": "Si4 O8\n1.0\n2.638120 -4.569359 0.000000\n2.638120 4.569359 0.000000\n0.000000 0.000000 8.611978\nSi O\n4 8\ndirect\n0.333333 0.666667 0.437576 Si\n0.666667 0.333333 0.937576 Si\n0.666667 0.333333 0.562424 Si\n0.333333 0.666667 0.062424 Si\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.922150373619981,
"density_atomic": 0.05779609706275857,
"volume": 207.62647669737387,
"volume_molar": 10.419632234787043,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -100.3499221,
"energy_per_atom": -8.362493508333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.8539221,
"band_gap": 5.3645000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.089000Z",
"spacegroup": 194
},
{
"id": "mp-1093576",
"created_at": "2022-09-04T14:39:10.314738Z",
"structure_string": "Y2 Cd1 In1\n1.0\n-6.149746 6.205991 8.930231\n6.149746 -6.205991 8.930231\n6.149746 6.205991 -8.930231\nY Cd In\n2 1 1\ndirect\n0.742116 0.000000 0.742116 Y\n0.257884 0.000000 0.257884 Y\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Cd",
"In"
],
"chemical_system": "Cd-In-Y",
"density": 0.49335184642912117,
"density_atomic": 0.0029340599741495576,
"volume": 1363.2986493943113,
"volume_molar": 205.2494091142608,
"formula_full": "Y2 Cd1 In1",
"formula_reduced": "Y2CdIn",
"formula_anonymous": "ABC2",
"energy": -8.57440892,
"energy_per_atom": -2.14360223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.57440892,
"band_gap": 0.1166,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.9987295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.335000Z",
"spacegroup": 71
},
{
"id": "mp-1042295",
"created_at": "2022-09-04T14:39:30.718510Z",
"structure_string": "Zn4 Co8 O16\n1.0\n2.927397 0.003350 0.002295\n-0.011440 -9.742128 -0.000450\n-0.007659 -0.001167 -9.690610\nZn Co O\n4 8 16\ndirect\n0.262458 0.747763 0.137368 Zn\n0.264665 0.251227 0.361805 Zn\n0.732928 0.756376 0.639998 Zn\n0.734582 0.249813 0.861404 Zn\n0.754816 0.571576 0.383170 Co\n0.751457 0.071968 0.118316 Co\n0.246235 0.071440 0.617290 Co\n0.758518 0.429629 0.118312 Co\n0.246141 0.429514 0.617816 Co\n0.753336 0.928419 0.380976 Co\n0.242646 0.929907 0.882900 Co\n0.250845 0.571071 0.881268 Co\n0.250703 0.886741 0.524816 O\n0.748647 0.111828 0.473808 O\n0.253565 0.998843 0.249128 O\n0.741623 0.888653 0.024936 O\n0.754493 0.613574 0.026058 O\n0.764439 0.249844 0.208000 O\n0.249121 0.113982 0.973787 O\n0.235401 0.248937 0.707713 O\n0.255841 0.498925 0.250722 O\n0.743218 0.996820 0.748851 O\n0.254549 0.612222 0.525770 O\n0.234363 0.749285 0.793214 O\n0.761308 0.749080 0.291389 O\n0.747562 0.497406 0.750937 O\n0.259994 0.388291 0.975415 O\n0.746543 0.386866 0.474834 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Co",
"O"
],
"chemical_system": "Co-O-Zn",
"density": 5.9429223204762005,
"density_atomic": 0.10131466573205193,
"volume": 276.36670167823405,
"volume_molar": 5.943997067440192,
"formula_full": "Zn4 Co8 O16",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -175.12093433,
"energy_per_atom": -6.254319083214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.02493433,
"band_gap": 0.1381000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0029927,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.673000Z",
"spacegroup": 18
},
{
"id": "mp-1027714",
"created_at": "2022-09-04T14:39:10.323228Z",
"structure_string": "Mo3 W1 Se4 S4\n1.0\n1.626731 -2.817581 0.000000\n1.626731 2.817581 0.000000\n0.000000 0.000000 36.860572\nMo W Se S\n3 1 4 4\ndirect\n0.333333 0.666667 0.093898 Mo\n0.333333 0.666667 0.469662 Mo\n0.666667 0.333333 0.281821 Mo\n0.666667 0.333333 0.657539 W\n0.333333 0.666667 0.327859 Se\n0.666667 0.333333 0.047813 Se\n0.666667 0.333333 0.139999 Se\n0.333333 0.666667 0.235741 Se\n0.333333 0.666667 0.699571 S\n0.666667 0.333333 0.427769 S\n0.666667 0.333333 0.511577 S\n0.333333 0.666667 0.615499 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.500352667744398,
"density_atomic": 0.03551379039595186,
"volume": 337.8969089530881,
"volume_molar": 16.957189567370005,
"formula_full": "Mo3 W1 Se4 S4",
"formula_reduced": "Mo3W(SeS)4",
"formula_anonymous": "AB3C4D4",
"energy": -88.84717001,
"energy_per_atom": -7.403930834166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.94717001,
"band_gap": 0.6261000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.301000Z",
"spacegroup": 156
},
{
"id": "mp-758824",
"created_at": "2022-09-04T14:40:13.232054Z",
"structure_string": "Li8 Mn8 P8 H16 O40\n1.0\n5.138600 0.000000 0.000000\n0.000000 10.430328 0.000000\n0.000000 0.000000 17.014208\nLi Mn P H O\n8 8 8 16 40\ndirect\n0.469849 0.176450 0.496168 Li\n0.530151 0.176450 0.996168 Li\n0.909793 0.396245 0.247804 Li\n0.090207 0.396245 0.747804 Li\n0.469849 0.676450 0.003832 Li\n0.530151 0.676450 0.503832 Li\n0.090207 0.896245 0.752196 Li\n0.909793 0.896245 0.252196 Li\n0.541389 0.149375 0.189936 Mn\n0.458611 0.149375 0.689936 Mn\n0.110386 0.420514 0.942164 Mn\n0.889614 0.420514 0.442164 Mn\n0.458611 0.649375 0.810064 Mn\n0.541389 0.649375 0.310064 Mn\n0.110386 0.920514 0.557836 Mn\n0.889614 0.920514 0.057836 Mn\n0.013095 0.226713 0.091842 P\n0.986905 0.226713 0.591842 P\n0.411428 0.345907 0.341424 P\n0.588572 0.345907 0.841424 P\n0.986905 0.726713 0.908158 P\n0.013095 0.726713 0.408158 P\n0.588572 0.845907 0.658576 P\n0.411428 0.845907 0.158576 P\n0.091157 0.005537 0.370748 H\n0.908843 0.005537 0.870748 H\n0.636342 0.050262 0.381541 H\n0.363658 0.050262 0.881541 H\n0.132225 0.108051 0.305802 H\n0.867775 0.108051 0.805802 H\n0.611182 0.448467 0.053281 H\n0.388818 0.448467 0.553281 H\n0.091157 0.505537 0.129252 H\n0.908843 0.505537 0.629252 H\n0.363658 0.550262 0.618459 H\n0.636342 0.550262 0.118459 H\n0.867775 0.608051 0.694198 H\n0.132225 0.608051 0.194198 H\n0.611182 0.948467 0.446719 H\n0.388818 0.948467 0.946719 H\n0.528447 0.026784 0.426906 O\n0.471553 0.026784 0.926906 O\n0.013016 0.038379 0.322364 O\n0.986984 0.038379 0.822364 O\n0.856470 0.118753 0.049120 O\n0.143530 0.118753 0.549120 O\n0.692871 0.192243 0.593737 O\n0.307129 0.192243 0.093737 O\n0.574005 0.217188 0.796587 O\n0.425995 0.217188 0.296587 O\n0.902274 0.241620 0.176617 O\n0.097726 0.241620 0.676617 O\n0.473780 0.329581 0.925945 O\n0.526220 0.329581 0.425945 O\n0.970087 0.353999 0.046669 O\n0.029913 0.353999 0.546669 O\n0.122256 0.388121 0.345580 O\n0.877744 0.388121 0.845580 O\n0.574966 0.450222 0.297665 O\n0.425034 0.450222 0.797665 O\n0.528447 0.526784 0.073094 O\n0.471553 0.526784 0.573094 O\n0.013016 0.538379 0.177636 O\n0.986984 0.538379 0.677636 O\n0.143530 0.618753 0.950880 O\n0.856470 0.618753 0.450880 O\n0.692871 0.692243 0.906263 O\n0.307129 0.692243 0.406263 O\n0.574005 0.717188 0.703413 O\n0.425995 0.717188 0.203413 O\n0.902274 0.741620 0.323383 O\n0.097726 0.741620 0.823383 O\n0.473780 0.829581 0.574055 O\n0.526220 0.829581 0.074055 O\n0.970087 0.853999 0.453331 O\n0.029913 0.853999 0.953331 O\n0.877744 0.888121 0.654420 O\n0.122256 0.888121 0.154420 O\n0.425034 0.950222 0.702335 O\n0.574966 0.950222 0.202335 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.5473532063814024,
"density_atomic": 0.08772744294635398,
"volume": 911.915329037011,
"volume_molar": 6.864603090828244,
"formula_full": "Li8 Mn8 P8 H16 O40",
"formula_reduced": "LiMnPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -560.6129379199999,
"energy_per_atom": -7.007661723999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -519.78893792,
"band_gap": 3.7507,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.766000Z",
"spacegroup": 29
}
]
}