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{
"id": "mp-753899",
"created_at": "2022-09-04T14:42:07.287942Z",
"structure_string": "Li4 Fe4 C8 O24\n1.0\n2.349516 -5.276647 0.001480\n4.698586 4.229777 3.931804\n-4.698656 -2.093175 7.866554\nLi Fe C O\n4 4 8 24\ndirect\n0.999911 0.000021 0.500010 Li\n0.500081 0.499973 0.749991 Li\n0.999909 0.000013 0.000012 Li\n0.500084 0.499983 0.249981 Li\n0.000044 0.500139 0.499978 Fe\n0.499871 0.999999 0.750051 Fe\n0.000167 0.500064 0.999903 Fe\n0.499915 0.999950 0.250035 Fe\n0.011650 0.744058 0.749990 C\n0.511791 0.244279 0.999958 C\n0.011645 0.744065 0.249979 C\n0.511789 0.244282 0.499954 C\n0.988157 0.255835 0.250071 C\n0.488441 0.755807 0.499981 C\n0.988147 0.255839 0.750071 C\n0.488440 0.755810 0.999989 C\n0.998571 0.264145 0.612335 O\n0.498747 0.763989 0.862220 O\n0.998568 0.264118 0.112323 O\n0.498749 0.764002 0.362203 O\n0.652447 0.387206 0.437735 O\n0.152555 0.886963 0.687776 O\n0.652451 0.387212 0.937751 O\n0.152555 0.886971 0.187765 O\n0.876736 0.611539 0.674507 O\n0.377023 0.111696 0.924387 O\n0.876725 0.611545 0.174513 O\n0.377005 0.111703 0.424381 O\n0.122927 0.388370 0.325651 O\n0.623304 0.888366 0.575472 O\n0.122922 0.388366 0.825672 O\n0.623294 0.888373 0.075494 O\n0.347505 0.612918 0.562162 O\n0.847486 0.112858 0.812303 O\n0.347517 0.612919 0.062183 O\n0.847494 0.112855 0.312299 O\n0.001324 0.735963 0.387745 O\n0.501371 0.235923 0.637702 O\n0.001316 0.735948 0.887751 O\n0.501370 0.235936 0.137716 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.1130108667895704,
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"volume": 390.0440626935367,
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"formula_full": "Li4 Fe4 C8 O24",
"formula_reduced": "LiFe(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -310.6917029,
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"band_gap": 2.1192,
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"updated_at": "2021-11-28T01:35:45.732000Z",
"spacegroup": 148
},
{
"id": "mp-753900",
"created_at": "2022-09-04T14:45:57.662092Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n2.944129 4.301165 -0.014413\n-2.944130 4.301165 0.014410\n-2.978882 -0.000002 8.884114\nLi Mn O F\n8 4 8 4\ndirect\n0.108693 0.648421 0.727814 Li\n0.351579 0.891307 0.227814 Li\n0.069864 0.213543 0.610305 Li\n0.207773 0.046588 0.910519 Li\n0.786458 0.930136 0.110305 Li\n0.953413 0.792226 0.410519 Li\n0.629366 0.128416 0.744051 Li\n0.871585 0.370635 0.244051 Li\n0.707347 0.542421 0.914679 Mn\n0.542573 0.703936 0.590135 Mn\n0.457572 0.292653 0.414677 Mn\n0.296055 0.457433 0.090149 Mn\n0.384445 0.847036 0.758303 O\n0.740738 0.952298 0.572037 O\n0.328555 0.468133 0.573054 O\n0.152966 0.615554 0.258303 O\n0.870714 0.398539 0.757608 O\n0.047702 0.259263 0.072036 O\n0.531869 0.671446 0.073054 O\n0.601462 0.129285 0.257608 O\n0.471211 0.259414 0.922243 F\n0.960434 0.812964 0.919247 F\n0.740588 0.528790 0.422242 F\n0.187036 0.039565 0.419246 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5428657696339076,
"density_atomic": 0.10684089320903431,
"volume": 224.63309018807973,
"volume_molar": 5.636550368609963,
"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -156.9044873,
"energy_per_atom": -6.537686970833334,
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"energy_uncorrected": -142.8884873,
"band_gap": 0.7514000000000003,
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"updated_at": "2021-11-28T01:37:14.120000Z",
"spacegroup": 9
},
{
"id": "mp-753901",
"created_at": "2022-09-04T14:44:14.748931Z",
"structure_string": "Er4 Cu2 O8\n1.0\n2.735391 -5.878356 0.000000\n2.735391 5.878356 0.000000\n0.000000 0.000000 5.467002\nEr Cu O\n4 2 8\ndirect\n0.655025 0.344975 0.000000 Er\n0.344975 0.655025 0.000000 Er\n0.844975 0.155025 0.500000 Er\n0.155025 0.844975 0.500000 Er\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.697515 0.697515 0.198236 O\n0.509737 0.009737 0.250000 O\n0.009737 0.509737 0.250000 O\n0.197515 0.197515 0.301764 O\n0.802485 0.802485 0.698236 O\n0.990263 0.490263 0.750000 O\n0.490263 0.990263 0.750000 O\n0.302485 0.302485 0.801764 O\n",
"nsites": 14,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-Er-O",
"density": 8.728195086722497,
"density_atomic": 0.07962941215587581,
"volume": 175.81443364914944,
"volume_molar": 7.5627090505347025,
"formula_full": "Er4 Cu2 O8",
"formula_reduced": "Er2CuO4",
"formula_anonymous": "AB2C4",
"energy": -109.93256035,
"energy_per_atom": -7.852325739285715,
"energy_above_hull": null,
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"energy_uncorrected": -104.43656035,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.221000Z",
"spacegroup": 64
},
{
"id": "mp-753902",
"created_at": "2022-09-04T14:41:51.000516Z",
"structure_string": "Li2 Fe2 B2 O6\n1.0\n1.986088 3.965717 2.626082\n-5.963590 -0.131820 0.084258\n-2.030491 -4.053362 2.622191\nLi Fe B O\n2 2 2 6\ndirect\n0.068801 0.678686 0.622109 Li\n0.931234 0.320966 0.378207 Li\n0.582114 0.234638 0.744962 Fe\n0.416013 0.762902 0.256284 Fe\n0.734567 0.742172 0.919310 B\n0.265638 0.258668 0.080008 B\n0.730005 0.689956 0.680264 O\n0.271271 0.311247 0.319493 O\n0.489711 0.822891 0.872352 O\n0.510265 0.177120 0.127522 O\n0.971637 0.704539 0.201535 O\n0.028745 0.296215 0.797956 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2539359784803326,
"density_atomic": 0.0966929311019287,
"volume": 124.10421178927982,
"volume_molar": 6.228108602532454,
"formula_full": "Li2 Fe2 B2 O6",
"formula_reduced": "LiFeBO3",
"formula_anonymous": "ABCD3",
"energy": -91.75824176,
"energy_per_atom": -7.646520146666667,
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"band_gap": 3.3252,
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"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.062000Z",
"spacegroup": 2
},
{
"id": "mp-753903",
"created_at": "2022-09-04T14:45:23.314496Z",
"structure_string": "Bi4 B4 O14\n1.0\n6.391483 0.000000 0.000000\n0.297884 6.595633 0.000000\n1.140680 1.297105 7.228383\nBi B O\n4 4 14\ndirect\n0.176700 0.276219 0.275190 Bi\n0.584733 0.753497 0.262921 Bi\n0.415267 0.246503 0.737079 Bi\n0.823300 0.723781 0.724810 Bi\n0.676836 0.216371 0.273079 B\n0.104031 0.761459 0.332730 B\n0.895969 0.238541 0.667270 B\n0.323164 0.783629 0.726921 B\n0.715838 0.679566 0.001750 O\n0.842409 0.334752 0.294334 O\n0.226842 0.933985 0.321118 O\n0.215778 0.609623 0.253099 O\n0.693961 0.063888 0.173040 O\n0.485583 0.282370 0.369974 O\n0.895357 0.742135 0.418187 O\n0.104643 0.257865 0.581813 O\n0.514417 0.717630 0.630026 O\n0.306039 0.936112 0.826960 O\n0.784222 0.390377 0.746901 O\n0.773158 0.066015 0.678882 O\n0.157591 0.665248 0.705666 O\n0.284162 0.320434 0.998250 O\n",
"nsites": 22,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 6.011560540438694,
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"volume": 304.71881882892774,
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"formula_full": "Bi4 B4 O14",
"formula_reduced": "Bi2B2O7",
"formula_anonymous": "A2B2C7",
"energy": -155.79537778,
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"total_magnetization": 4.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.580000Z",
"spacegroup": 2
},
{
"id": "mp-753904",
"created_at": "2022-09-04T14:39:44.798398Z",
"structure_string": "Mn7 O7 F1\n1.0\n1.768131 -3.062493 0.000000\n1.768131 3.062493 0.000000\n0.000000 0.000000 19.569485\nMn O F\n7 7 1\ndirect\n0.333333 0.666667 0.079631 Mn\n0.333333 0.666667 0.350696 Mn\n0.333333 0.666667 0.617421 Mn\n0.333333 0.666667 0.871869 Mn\n0.666667 0.333333 0.216297 Mn\n0.666667 0.333333 0.483928 Mn\n0.666667 0.333333 0.742541 Mn\n0.333333 0.666667 0.243116 O\n0.333333 0.666667 0.508663 O\n0.333333 0.666667 0.740275 O\n0.666667 0.333333 0.109183 O\n0.666667 0.333333 0.375969 O\n0.666667 0.333333 0.640171 O\n0.666667 0.333333 0.842951 O\n0.333333 0.666667 0.975241 F\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.039520471460775,
"density_atomic": 0.07077702820042599,
"volume": 211.9331707107437,
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"formula_full": "Mn7 O7 F1",
"formula_reduced": "Mn7O7F",
"formula_anonymous": "AB7C7",
"energy": -131.16690778999998,
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"updated_at": "2021-11-28T01:34:37.145000Z",
"spacegroup": 156
},
{
"id": "mp-753905",
"created_at": "2022-09-04T14:43:54.324865Z",
"structure_string": "Tm4 Zr4 O14\n1.0\n0.000000 5.252907 5.252907\n5.252907 0.000000 5.252907\n5.252907 5.252907 0.000000\nTm Zr O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Tm\n0.125000 0.125000 0.125000 Tm\n0.125000 0.625000 0.125000 Tm\n0.125000 0.125000 0.625000 Tm\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.125000 0.625000 0.625000 Zr\n0.718907 0.281093 0.281093 O\n0.718907 0.718907 0.281093 O\n0.281093 0.718907 0.281093 O\n0.000000 0.000000 0.000000 O\n0.718907 0.281093 0.718907 O\n0.968907 0.531093 0.531093 O\n0.281093 0.718907 0.718907 O\n0.531093 0.968907 0.531093 O\n0.250000 0.250000 0.250000 O\n0.968907 0.531093 0.968907 O\n0.531093 0.531093 0.968907 O\n0.968907 0.968907 0.531093 O\n0.531093 0.968907 0.968907 O\n0.281093 0.281093 0.718907 O\n",
"nsites": 22,
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"elements": [
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],
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"updated_at": "2021-11-28T01:36:31.659000Z",
"spacegroup": 227
},
{
"id": "mp-753906",
"created_at": "2022-09-04T14:42:03.328916Z",
"structure_string": "Li4 Mn2 O4 F2\n1.0\n4.575592 2.544730 0.000000\n-4.575592 2.544730 0.000000\n0.000000 1.371559 4.893695\nLi Mn O F\n4 2 4 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.820130 0.179870 0.500000 Li\n0.179870 0.820130 0.500000 Li\n0.680669 0.319331 0.000000 Mn\n0.319331 0.680669 0.000000 Mn\n0.436478 0.091406 0.765905 O\n0.908594 0.563522 0.234095 O\n0.563522 0.908594 0.234095 O\n0.091406 0.436478 0.765905 O\n0.744592 0.744592 0.751474 F\n0.255408 0.255408 0.248526 F\n",
"nsites": 12,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.491745148241296,
"density_atomic": 0.1052992675291114,
"volume": 113.96090667660569,
"volume_molar": 5.719071842864526,
"formula_full": "Li4 Mn2 O4 F2",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -78.21643833,
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"spacegroup": 12
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{
"id": "mp-753907",
"created_at": "2022-09-04T14:41:50.359438Z",
"structure_string": "V6 Si12 O36\n1.0\n1.569277 -2.922671 6.231751\n7.296280 -0.190655 -0.016364\n-1.125818 12.190957 6.956527\nV Si O\n6 12 36\ndirect\n0.750025 0.499994 0.249923 V\n0.073891 0.227047 0.867892 V\n0.426146 0.772898 0.632141 V\n0.249994 0.500051 0.750046 V\n0.573827 0.227149 0.367825 V\n0.926210 0.772972 0.132070 V\n0.559650 0.161573 0.135095 Si\n0.059571 0.161541 0.635217 Si\n0.940298 0.838510 0.364781 Si\n0.440383 0.838406 0.864937 Si\n0.105765 0.155453 0.142126 Si\n0.605668 0.155386 0.642208 Si\n0.394228 0.844615 0.357803 Si\n0.894265 0.844598 0.857902 Si\n0.802864 0.373529 0.030246 Si\n0.302861 0.373416 0.530261 Si\n0.697161 0.626537 0.469720 Si\n0.197186 0.626409 0.969771 Si\n0.427893 0.047452 0.335528 O\n0.927873 0.047487 0.835598 O\n0.072152 0.952554 0.164445 O\n0.572080 0.952516 0.664472 O\n0.801236 0.052942 0.376722 O\n0.301351 0.052880 0.876931 O\n0.698648 0.947127 0.123057 O\n0.198701 0.947107 0.623284 O\n0.334552 0.155954 0.131504 O\n0.834538 0.155458 0.631751 O\n0.165363 0.844398 0.368296 O\n0.665491 0.844036 0.868506 O\n0.600788 0.283727 0.236246 O\n0.100702 0.283652 0.736349 O\n0.899234 0.716460 0.263621 O\n0.399238 0.716280 0.763745 O\n0.618603 0.276899 0.048116 O\n0.118560 0.276803 0.548192 O\n0.881434 0.723238 0.451807 O\n0.381461 0.723072 0.951917 O\n0.011942 0.214569 0.039914 O\n0.511919 0.214536 0.539935 O\n0.488047 0.785429 0.460047 O\n0.988108 0.785369 0.960129 O\n0.981742 0.321937 0.224882 O\n0.481704 0.321915 0.724896 O\n0.518263 0.678098 0.275104 O\n0.018296 0.678114 0.775139 O\n0.726117 0.443787 0.387564 O\n0.226081 0.443753 0.887595 O\n0.773927 0.556258 0.112394 O\n0.273920 0.556256 0.612384 O\n0.151752 0.590440 0.079886 O\n0.651760 0.590531 0.579845 O\n0.348239 0.409397 0.420117 O\n0.848293 0.409484 0.920117 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 2.8929900420490036,
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"volume": 699.4913739529002,
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"formula_full": "V6 Si12 O36",
"formula_reduced": "V(SiO3)2",
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"energy": -454.9556178,
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},
{
"id": "mp-753908",
"created_at": "2022-09-04T14:40:14.810457Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.964382 0.000000 0.000000\n0.000000 5.360590 0.000000\n0.000000 0.230933 10.584676\nLi Mn O F\n4 8 12 4\ndirect\n0.056805 0.572017 0.767102 Li\n0.550595 0.122377 0.735853 Li\n0.050595 0.877623 0.264147 Li\n0.556805 0.427983 0.232898 Li\n0.497614 0.514326 0.507627 Mn\n0.247698 0.001518 0.505817 Mn\n0.747698 0.998482 0.494183 Mn\n0.997614 0.485674 0.492373 Mn\n0.989173 0.494904 0.018454 Mn\n0.235277 0.010809 0.995175 Mn\n0.735277 0.989191 0.004825 Mn\n0.489173 0.505096 0.981546 Mn\n0.743423 0.317286 0.583146 O\n0.251113 0.326769 0.589573 O\n0.503366 0.882454 0.597895 O\n0.003366 0.117546 0.402105 O\n0.243423 0.682714 0.416854 O\n0.751113 0.673231 0.410427 O\n0.721601 0.613480 0.097514 O\n0.983043 0.155180 0.091790 O\n0.489314 0.187176 0.077476 O\n0.989314 0.812824 0.922524 O\n0.483043 0.844820 0.908210 O\n0.221601 0.386520 0.902486 O\n0.999859 0.800399 0.632706 F\n0.499859 0.199601 0.367294 F\n0.231120 0.680435 0.140796 F\n0.731120 0.319565 0.859204 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.6077076589844297,
"density_atomic": 0.08273750492049675,
"volume": 338.41968073493956,
"volume_molar": 7.278610547643096,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
"energy": -210.81924802,
"energy_per_atom": -7.529258857857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.38324802,
"band_gap": 0.7647999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9983752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.891000Z",
"spacegroup": 4
},
{
"id": "mp-753909",
"created_at": "2022-09-04T14:48:30.040499Z",
"structure_string": "Li4 V4 C8 O24\n1.0\n-2.092950 0.002248 5.394507\n4.285554 4.380624 0.270898\n-8.573595 8.763202 -0.535521\nLi V C O\n4 4 8 24\ndirect\n0.750482 0.380811 0.189838 Li\n0.750599 0.380717 0.689823 Li\n0.249572 0.619153 0.310195 Li\n0.249396 0.619295 0.810151 Li\n0.750128 0.808890 0.904180 V\n0.249738 0.190977 0.595807 V\n0.750470 0.808787 0.404154 V\n0.249443 0.191307 0.095819 V\n0.722958 0.312291 0.440107 C\n0.722794 0.312455 0.940096 C\n0.222794 0.119885 0.343866 C\n0.222652 0.119932 0.843897 C\n0.777280 0.880149 0.156133 C\n0.777329 0.880059 0.656102 C\n0.277019 0.687754 0.059918 C\n0.277255 0.687513 0.559892 C\n0.717622 0.125807 0.395271 O\n0.717408 0.125927 0.895247 O\n0.217907 0.209110 0.437174 O\n0.217646 0.209312 0.937164 O\n0.782126 0.790878 0.062817 O\n0.782365 0.790709 0.562829 O\n0.282400 0.874263 0.104710 O\n0.282608 0.874049 0.604762 O\n0.889583 0.086390 0.162017 O\n0.889763 0.086315 0.661987 O\n0.390095 0.675970 0.456809 O\n0.389839 0.676042 0.956813 O\n0.609943 0.324029 0.043189 O\n0.610107 0.323922 0.543199 O\n0.110467 0.913603 0.337984 O\n0.110185 0.913678 0.838039 O\n0.837065 0.494557 0.378850 O\n0.836883 0.494706 0.878849 O\n0.335856 0.242824 0.252741 O\n0.335983 0.242710 0.752749 O\n0.664201 0.757172 0.247247 O\n0.663977 0.757253 0.747253 O\n0.162933 0.505504 0.121177 O\n0.163134 0.505297 0.621145 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.846812879038112,
"density_atomic": 0.09636806616331131,
"volume": 415.0752587710281,
"volume_molar": 6.249104085781389,
"formula_full": "Li4 V4 C8 O24",
"formula_reduced": "LiV(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -320.75854455,
"energy_per_atom": -8.01896361375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.47054455,
"band_gap": 2.8758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.275000Z",
"spacegroup": 15
},
{
"id": "mp-753911",
"created_at": "2022-09-04T14:44:23.665457Z",
"structure_string": "Gd2 As2 O8\n1.0\n-2.549537 2.549537 5.754664\n2.549537 -2.549537 5.754664\n2.549537 2.549537 -5.754664\nGd As O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Gd\n0.250000 0.750000 0.500000 Gd\n0.000000 0.000000 0.000000 As\n0.750000 0.250000 0.500000 As\n0.671535 0.068133 0.896034 O\n0.577901 0.474499 0.396034 O\n0.224499 0.328465 0.396598 O\n0.818133 0.422099 0.896598 O\n0.931867 0.827901 0.603402 O\n0.525501 0.921535 0.103402 O\n0.078465 0.181867 0.603966 O\n0.172099 0.775501 0.103966 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Gd",
"As",
"O"
],
"chemical_system": "As-Gd-O",
"density": 6.573798449693007,
"density_atomic": 0.08020078983014159,
"volume": 149.62446162207345,
"volume_molar": 7.5088297418945364,
"formula_full": "Gd2 As2 O8",
"formula_reduced": "GdAsO4",
"formula_anonymous": "ABC4",
"energy": -110.49388487,
"energy_per_atom": -9.207823739166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.99788487,
"band_gap": 2.8049,
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"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.986000Z",
"spacegroup": 88
}
]
}