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=band_gap&page=10214",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10212",
"results": [
{
"id": "mp-1044537",
"created_at": "2022-09-04T14:44:17.892859Z",
"structure_string": "Ca2 V6 P8 O28\n1.0\n7.862992 0.000000 0.000000\n0.000000 7.608535 0.000000\n0.000000 3.571403 8.930739\nCa V P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.129006 0.811739 0.525512 V\n0.629006 0.188261 0.974488 V\n0.870994 0.188261 0.474488 V\n0.370994 0.811739 0.025512 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.935919 0.400154 0.705779 P\n0.435919 0.599846 0.794221 P\n0.064081 0.599846 0.294221 P\n0.564081 0.400154 0.205779 P\n0.203241 0.124152 0.688891 P\n0.703241 0.875848 0.811109 P\n0.796759 0.875848 0.311109 P\n0.296759 0.124152 0.188891 P\n0.372399 0.178095 0.606082 O\n0.872399 0.821905 0.893918 O\n0.627601 0.821905 0.393918 O\n0.127601 0.178095 0.106082 O\n0.384170 0.724673 0.629817 O\n0.884170 0.275327 0.870183 O\n0.615830 0.275327 0.370183 O\n0.115830 0.724673 0.129817 O\n0.809249 0.380789 0.592098 O\n0.309249 0.619211 0.907902 O\n0.190751 0.619211 0.407902 O\n0.690751 0.380789 0.092098 O\n0.118326 0.322678 0.676511 O\n0.618326 0.677322 0.823489 O\n0.881674 0.677322 0.323489 O\n0.381674 0.322678 0.176511 O\n0.522171 0.597596 0.200763 O\n0.022171 0.402404 0.299237 O\n0.477829 0.402404 0.799237 O\n0.977829 0.597596 0.700763 O\n0.786199 0.988874 0.142318 O\n0.286199 0.011126 0.357682 O\n0.213801 0.011126 0.857682 O\n0.713801 0.988874 0.642318 O\n0.419421 0.033580 0.111009 O\n0.919421 0.966420 0.388991 O\n0.580579 0.966420 0.888991 O\n0.080579 0.033580 0.611009 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"V",
"P",
"O"
],
"chemical_system": "Ca-O-P-V",
"density": 3.361481978594082,
"density_atomic": 0.08235242697111879,
"volume": 534.289050344939,
"volume_molar": 7.312645153872612,
"formula_full": "Ca2 V6 P8 O28",
"formula_reduced": "CaV3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -361.50432323,
"energy_per_atom": -8.216007346136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.06832323,
"band_gap": 2.6225,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0015317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.738000Z",
"spacegroup": 14
},
{
"id": "mp-14324",
"created_at": "2022-09-04T14:39:06.782002Z",
"structure_string": "K4 Na8 Be4 O10\n1.0\n5.997685 0.000000 0.000000\n0.000000 5.997685 0.000000\n0.000000 0.000000 10.120441\nK Na Be O\n4 8 4 10\ndirect\n0.319739 0.319739 0.000000 K\n0.180261 0.819739 0.500000 K\n0.819739 0.180261 0.500000 K\n0.680261 0.680261 0.000000 K\n0.500000 0.000000 0.750000 Na\n0.500000 0.000000 0.250000 Na\n0.000000 0.500000 0.750000 Na\n0.000000 0.500000 0.250000 Na\n0.000000 0.000000 0.225599 Na\n0.500000 0.500000 0.725599 Na\n0.500000 0.500000 0.274401 Na\n0.000000 0.000000 0.774401 Na\n0.686973 0.686973 0.500000 Be\n0.313027 0.313027 0.500000 Be\n0.813027 0.186973 0.000000 Be\n0.186973 0.813027 0.000000 Be\n0.226349 0.226349 0.363203 O\n0.273651 0.726349 0.863203 O\n0.773651 0.773651 0.636797 O\n0.726349 0.273651 0.136797 O\n0.273651 0.726349 0.136797 O\n0.226349 0.226349 0.636797 O\n0.773651 0.773651 0.363203 O\n0.000000 0.000000 0.000000 O\n0.726349 0.273651 0.863203 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Na",
"Be",
"O"
],
"chemical_system": "Be-K-Na-O",
"density": 2.4464364850752065,
"density_atomic": 0.07141782257798827,
"volume": 364.0547843867404,
"volume_molar": 8.432265984340003,
"formula_full": "K4 Na8 Be4 O10",
"formula_reduced": "K2Na4Be2O5",
"formula_anonymous": "A2B2C4D5",
"energy": -131.95558339,
"energy_per_atom": -5.07521474576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.08558338999998,
"band_gap": 2.6225,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.507000Z",
"spacegroup": 136
},
{
"id": "mp-1214494",
"created_at": "2022-09-04T14:44:27.583843Z",
"structure_string": "Ba10 Y4 Zr2 Al4 O26\n1.0\n3.024128 -5.237943 0.000000\n3.024128 5.237943 0.000000\n0.000000 0.000000 25.333824\nBa Y Zr Al O\n10 4 2 4 26\ndirect\n0.333333 0.666667 0.541400 Ba\n0.666667 0.333333 0.458600 Ba\n0.666667 0.333333 0.041400 Ba\n0.333333 0.666667 0.958600 Ba\n0.000000 0.000000 0.136760 Ba\n0.000000 0.000000 0.863240 Ba\n0.000000 0.000000 0.636760 Ba\n0.000000 0.000000 0.363240 Ba\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.104206 Y\n0.666667 0.333333 0.895794 Y\n0.666667 0.333333 0.604206 Y\n0.333333 0.666667 0.395794 Y\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.681309 Al\n0.666667 0.333333 0.318691 Al\n0.666667 0.333333 0.181309 Al\n0.333333 0.666667 0.818691 Al\n0.505755 0.011511 0.158697 O\n0.494245 0.988489 0.841303 O\n0.988489 0.494245 0.158697 O\n0.494245 0.988489 0.658697 O\n0.011511 0.505755 0.841303 O\n0.505755 0.011511 0.341303 O\n0.505755 0.494245 0.158697 O\n0.011511 0.505755 0.658697 O\n0.494245 0.505755 0.841303 O\n0.988489 0.494245 0.341303 O\n0.494245 0.505755 0.658697 O\n0.505755 0.494245 0.341303 O\n0.162216 0.324432 0.050071 O\n0.837784 0.675568 0.949929 O\n0.675568 0.837784 0.050071 O\n0.837784 0.675568 0.550071 O\n0.324432 0.162216 0.949929 O\n0.162216 0.324432 0.449929 O\n0.162216 0.837784 0.050071 O\n0.324432 0.162216 0.550071 O\n0.837784 0.162216 0.949929 O\n0.675568 0.837784 0.449929 O\n0.837784 0.162216 0.550071 O\n0.162216 0.837784 0.449929 O\n0.333333 0.666667 0.750000 O\n0.666667 0.333333 0.250000 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Zr",
"Al",
"O"
],
"chemical_system": "Al-Ba-O-Y-Zr",
"density": 5.038500615404804,
"density_atomic": 0.05731471663640211,
"volume": 802.5861890205031,
"volume_molar": 10.507145657203122,
"formula_full": "Ba10 Y4 Zr2 Al4 O26",
"formula_reduced": "Ba5Y2ZrAl2O13",
"formula_anonymous": "AB2C2D5E13",
"energy": -365.27807919,
"energy_per_atom": -7.940827808478262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.41607919,
"band_gap": 2.6225000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.68e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.764000Z",
"spacegroup": 194
},
{
"id": "mp-1208625",
"created_at": "2022-09-04T14:44:15.040056Z",
"structure_string": "Sr2 Li2 V2 F12\n1.0\n2.664994 -4.615905 0.000000\n2.664994 4.615905 0.000000\n0.000000 0.000000 10.499196\nSr Li V F\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.666667 0.333333 0.750000 V\n0.333333 0.666667 0.250000 V\n0.644796 0.014598 0.644642 F\n0.355204 0.985402 0.355358 F\n0.985402 0.630198 0.644642 F\n0.644796 0.630198 0.855358 F\n0.014598 0.369802 0.355358 F\n0.355204 0.369802 0.144642 F\n0.369802 0.355204 0.644642 F\n0.985402 0.355204 0.855358 F\n0.630198 0.644796 0.355358 F\n0.014598 0.644796 0.144642 F\n0.369802 0.014598 0.855358 F\n0.630198 0.985402 0.144642 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Li",
"V",
"F"
],
"chemical_system": "F-Li-Sr-V",
"density": 3.336302864397696,
"density_atomic": 0.06968404757498155,
"volume": 258.3087611354896,
"volume_molar": 8.64206510610631,
"formula_full": "Sr2 Li2 V2 F12",
"formula_reduced": "SrLiVF6",
"formula_anonymous": "ABCD6",
"energy": -112.64416059,
"energy_per_atom": -6.258008921666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.70016059,
"band_gap": 2.6226,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0024963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.826000Z",
"spacegroup": 163
},
{
"id": "mp-758330",
"created_at": "2022-09-04T14:41:23.455970Z",
"structure_string": "Li4 Co4 Si4 O14\n1.0\n-2.540403 4.168068 0.000766\n-0.003207 0.000529 13.200798\n2.538294 4.166824 -0.000476\nLi Co Si O\n4 4 4 14\ndirect\n0.251962 0.583764 0.344369 Li\n0.252102 0.916255 0.344252 Li\n0.655794 0.083757 0.747771 Li\n0.655643 0.416203 0.748053 Li\n0.972293 0.000061 0.027549 Co\n0.972032 0.499927 0.027945 Co\n0.990621 0.750012 0.007704 Co\n0.992957 0.249957 0.009468 Co\n0.302419 0.136993 0.396733 Si\n0.302288 0.363024 0.397038 Si\n0.602980 0.636858 0.697619 Si\n0.603102 0.863116 0.697515 Si\n0.147215 0.250020 0.370835 O\n0.629344 0.750012 0.852676 O\n0.662629 0.136031 0.134201 O\n0.662568 0.364024 0.134623 O\n0.865875 0.864056 0.336713 O\n0.865737 0.635894 0.336775 O\n0.252644 0.870364 0.728163 O\n0.252576 0.629658 0.728194 O\n0.271976 0.370266 0.747450 O\n0.272157 0.129687 0.747097 O\n0.076332 0.052563 0.368885 O\n0.076220 0.447488 0.369272 O\n0.631062 0.552522 0.923715 O\n0.631264 0.947487 0.923593 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.564963921109875,
"density_atomic": 0.09305740368823479,
"volume": 279.397436093386,
"volume_molar": 6.471425723605671,
"formula_full": "Li4 Co4 Si4 O14",
"formula_reduced": "Li2Co2Si2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -190.17403627,
"energy_per_atom": -7.314386010384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.00403627,
"band_gap": 2.6226000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0086305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.782000Z",
"spacegroup": 40
},
{
"id": "mp-4385",
"created_at": "2022-09-04T14:47:21.069342Z",
"structure_string": "Cd2 C2 O6\n1.0\n5.723471 -2.508372 0.000000\n5.723471 2.508372 0.000000\n4.624150 0.000000 4.203247\nCd C O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.750000 0.750000 0.750000 C\n0.250000 0.250000 0.250000 C\n0.491013 0.750000 0.008987 O\n0.750000 0.008987 0.491013 O\n0.991013 0.508987 0.250000 O\n0.508987 0.250000 0.991013 O\n0.250000 0.991013 0.508987 O\n0.008987 0.491013 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cd",
"C",
"O"
],
"chemical_system": "C-Cd-O",
"density": 4.7446058909785105,
"density_atomic": 0.0828578503295499,
"volume": 120.68862467740928,
"volume_molar": 7.268038859381682,
"formula_full": "Cd2 C2 O6",
"formula_reduced": "CdCO3",
"formula_anonymous": "ABC3",
"energy": -67.61938697,
"energy_per_atom": -6.761938697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.49738697,
"band_gap": 2.6226000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.720000Z",
"spacegroup": 167
},
{
"id": "mp-1212476",
"created_at": "2022-09-04T14:46:35.198532Z",
"structure_string": "Li12 Gd4 N24 O72\n1.0\n7.667913 0.000000 0.000000\n0.000000 7.907158 0.000000\n0.000000 7.338716 24.269252\nLi Gd N O\n12 4 24 72\ndirect\n0.184552 0.927581 0.365852 Li\n0.815448 0.072419 0.634148 Li\n0.684552 0.072419 0.134148 Li\n0.315448 0.927581 0.865852 Li\n0.443073 0.746833 0.254430 Li\n0.556927 0.253167 0.745570 Li\n0.943073 0.253167 0.245570 Li\n0.056927 0.746833 0.754430 Li\n0.710480 0.783913 0.474007 Li\n0.289520 0.216087 0.525993 Li\n0.210480 0.216087 0.025993 Li\n0.789520 0.783913 0.974007 Li\n0.694489 0.366222 0.390575 Gd\n0.305511 0.633778 0.609425 Gd\n0.194489 0.633778 0.109425 Gd\n0.805511 0.366222 0.890575 Gd\n0.201772 0.999533 0.264825 N\n0.798228 0.000467 0.735175 N\n0.701772 0.000467 0.235175 N\n0.298228 0.999533 0.764825 N\n0.697927 0.470093 0.268940 N\n0.302073 0.529907 0.731060 N\n0.197927 0.529907 0.231060 N\n0.802073 0.470093 0.768940 N\n0.510312 0.802188 0.053337 N\n0.489688 0.197812 0.946663 N\n0.010312 0.197812 0.446663 N\n0.989688 0.802188 0.553337 N\n0.868822 0.534412 0.063507 N\n0.131178 0.465588 0.936493 N\n0.368822 0.465588 0.436493 N\n0.631178 0.534412 0.563507 N\n0.887603 0.684368 0.393500 N\n0.112397 0.315632 0.606500 N\n0.387603 0.315632 0.106500 N\n0.612397 0.684368 0.893500 N\n0.990377 0.959769 0.097308 N\n0.009623 0.040231 0.902692 N\n0.490377 0.040231 0.402692 N\n0.509623 0.959769 0.597308 N\n0.602572 0.548009 0.296903 O\n0.397428 0.451991 0.703097 O\n0.102572 0.451991 0.203097 O\n0.897428 0.548009 0.796903 O\n0.479025 0.806460 0.102340 O\n0.520975 0.193540 0.897660 O\n0.979025 0.193540 0.397660 O\n0.020975 0.806460 0.602340 O\n0.397903 0.724779 0.030869 O\n0.602097 0.275221 0.969131 O\n0.897903 0.275221 0.469131 O\n0.102097 0.724779 0.530869 O\n0.699660 0.512422 0.218685 O\n0.300340 0.487578 0.781315 O\n0.199660 0.487578 0.281315 O\n0.800340 0.512422 0.718685 O\n0.734416 0.499364 0.042251 O\n0.265584 0.500636 0.957749 O\n0.234416 0.500636 0.457749 O\n0.765584 0.499364 0.542251 O\n0.948313 0.815079 0.132454 O\n0.051687 0.184921 0.867546 O\n0.448313 0.184921 0.367546 O\n0.551687 0.815079 0.632454 O\n0.644799 0.870536 0.028536 O\n0.355201 0.129464 0.971464 O\n0.144799 0.129464 0.471464 O\n0.855201 0.870536 0.528536 O\n0.703347 0.959032 0.286078 O\n0.296653 0.040968 0.713922 O\n0.203347 0.040968 0.213922 O\n0.796653 0.959032 0.786078 O\n0.365712 0.961253 0.570715 O\n0.634288 0.038747 0.429285 O\n0.865712 0.038747 0.929285 O\n0.134288 0.961253 0.070715 O\n0.969154 0.811266 0.400852 O\n0.030846 0.188734 0.599148 O\n0.469154 0.188734 0.099148 O\n0.530846 0.811266 0.900852 O\n0.973591 0.659013 0.034727 O\n0.026409 0.340987 0.965273 O\n0.473591 0.340987 0.465273 O\n0.526409 0.659013 0.534727 O\n0.914688 0.458871 0.112477 O\n0.085312 0.541129 0.887523 O\n0.414688 0.541129 0.387523 O\n0.585312 0.458871 0.612477 O\n0.792185 0.341817 0.298778 O\n0.207815 0.658183 0.701222 O\n0.292185 0.658183 0.201222 O\n0.707815 0.341817 0.798778 O\n0.399375 0.904988 0.412060 O\n0.600625 0.095012 0.587940 O\n0.899375 0.095012 0.087940 O\n0.100625 0.904988 0.912060 O\n0.938514 0.594579 0.362464 O\n0.061486 0.405421 0.637536 O\n0.438514 0.405421 0.137536 O\n0.561486 0.594579 0.862464 O\n0.741504 0.638313 0.419196 O\n0.258496 0.361687 0.580804 O\n0.241504 0.361687 0.080804 O\n0.758496 0.638313 0.919196 O\n0.609113 0.916203 0.208718 O\n0.390887 0.083797 0.791282 O\n0.109113 0.083797 0.291282 O\n0.890887 0.916203 0.708718 O\n0.291416 0.870443 0.294916 O\n0.708584 0.129557 0.705084 O\n0.791416 0.129557 0.205084 O\n0.208584 0.870443 0.794916 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Gd",
"N",
"O"
],
"chemical_system": "Gd-Li-N-O",
"density": 2.4831253502331823,
"density_atomic": 0.07611391095401401,
"volume": 1471.4787165209182,
"volume_molar": 7.912010675208132,
"formula_full": "Li12 Gd4 N24 O72",
"formula_reduced": "Li3Gd(NO3)6",
"formula_anonymous": "AB3C6D18",
"energy": -795.9087269,
"energy_per_atom": -7.10632791875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -746.4447269,
"band_gap": 2.6228,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.103582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.823000Z",
"spacegroup": 14
},
{
"id": "mp-555490",
"created_at": "2022-09-04T14:42:48.840907Z",
"structure_string": "K2 Re4 O8 F14\n1.0\n5.314603 0.000000 0.000000\n0.000000 5.689774 0.000000\n0.000000 4.301477 15.223384\nK Re O F\n2 4 8 14\ndirect\n0.306859 0.500000 0.250000 K\n0.693141 0.500000 0.750000 K\n0.752866 0.874774 0.386676 Re\n0.752866 0.125226 0.113324 Re\n0.247134 0.874774 0.886676 Re\n0.247134 0.125226 0.613324 Re\n0.408476 0.870837 0.603795 O\n0.134324 0.246532 0.509677 O\n0.591524 0.129163 0.396205 O\n0.865676 0.246532 0.009677 O\n0.408476 0.129163 0.896205 O\n0.865676 0.753468 0.490323 O\n0.591524 0.870837 0.103795 O\n0.134324 0.753468 0.990323 O\n0.460258 0.678890 0.395977 F\n0.621858 0.000000 0.250000 F\n0.046005 0.951058 0.161393 F\n0.378142 0.000000 0.750000 F\n0.887163 0.629776 0.332454 F\n0.539742 0.678890 0.895977 F\n0.112837 0.370224 0.667546 F\n0.046005 0.048942 0.338607 F\n0.112837 0.629776 0.832454 F\n0.539742 0.321110 0.604023 F\n0.953995 0.048942 0.838607 F\n0.887163 0.370224 0.167546 F\n0.953995 0.951058 0.661393 F\n0.460258 0.321110 0.104023 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Re",
"O",
"F"
],
"chemical_system": "F-K-O-Re",
"density": 4.3899716619492475,
"density_atomic": 0.06082484127451935,
"volume": 460.33823374282633,
"volume_molar": 9.90079157431815,
"formula_full": "K2 Re4 O8 F14",
"formula_reduced": "KRe2O4F7",
"formula_anonymous": "AB2C4D7",
"energy": -189.78227978,
"energy_per_atom": -6.777938563571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.81827978,
"band_gap": 2.6228,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0051754,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.160000Z",
"spacegroup": 13
},
{
"id": "mp-758338",
"created_at": "2022-09-04T14:46:22.722321Z",
"structure_string": "Li8 Co8 Si8 O28\n1.0\n13.106493 0.000000 0.000000\n0.000000 5.466645 0.000000\n0.000000 5.400377 8.368635\nLi Co Si O\n8 8 8 28\ndirect\n0.366213 0.732350 0.112291 Li\n0.745396 0.035624 0.168834 Li\n0.245396 0.964376 0.331166 Li\n0.866213 0.267650 0.387709 Li\n0.133787 0.732350 0.612291 Li\n0.754604 0.035624 0.668834 Li\n0.254604 0.964376 0.831166 Li\n0.633787 0.267650 0.887709 Li\n0.084760 0.544778 0.114681 Co\n0.492071 0.155950 0.205307 Co\n0.992071 0.844050 0.294693 Co\n0.584760 0.455222 0.385319 Co\n0.415240 0.544778 0.614681 Co\n0.007929 0.155950 0.705307 Co\n0.507929 0.844050 0.794693 Co\n0.915240 0.455222 0.885319 Co\n0.885172 0.778119 0.037809 Si\n0.669699 0.636092 0.044456 Si\n0.169699 0.363908 0.455544 Si\n0.385172 0.221881 0.462191 Si\n0.614828 0.778119 0.537809 Si\n0.830301 0.636092 0.544456 Si\n0.330301 0.363908 0.955544 Si\n0.114828 0.221881 0.962191 Si\n0.793926 0.565659 0.038040 O\n0.163895 0.914892 0.007564 O\n0.031178 0.209724 0.090110 O\n0.616547 0.337267 0.072975 O\n0.363934 0.076351 0.129498 O\n0.658765 0.703466 0.183845 O\n0.943946 0.598298 0.212063 O\n0.443946 0.401702 0.287937 O\n0.158765 0.296534 0.316155 O\n0.863934 0.923649 0.370502 O\n0.116547 0.662733 0.427025 O\n0.531178 0.790276 0.409890 O\n0.663895 0.085108 0.492436 O\n0.293926 0.434341 0.461960 O\n0.706074 0.565659 0.538040 O\n0.336105 0.914892 0.507564 O\n0.468822 0.209724 0.590110 O\n0.883453 0.337267 0.572975 O\n0.136066 0.076351 0.629498 O\n0.841235 0.703466 0.683845 O\n0.556054 0.598298 0.712063 O\n0.056054 0.401702 0.787937 O\n0.341235 0.296534 0.816155 O\n0.636066 0.923649 0.870502 O\n0.383453 0.662733 0.927025 O\n0.968822 0.790276 0.909890 O\n0.836105 0.085108 0.992436 O\n0.206074 0.434341 0.961960 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.322351304834877,
"density_atomic": 0.086724408271683,
"volume": 599.6005165823528,
"volume_molar": 6.943997520437776,
"formula_full": "Li8 Co8 Si8 O28",
"formula_reduced": "Li2Co2Si2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -381.58500284,
"energy_per_atom": -7.338173131538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.24500284,
"band_gap": 2.6229,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.816000Z",
"spacegroup": 14
},
{
"id": "mp-1178360",
"created_at": "2022-09-04T14:41:29.718708Z",
"structure_string": "Dy4 In4 O12\n1.0\n5.521777 0.000000 0.000000\n0.000000 5.866607 0.000000\n0.000000 0.000000 8.191486\nDy In O\n4 4 12\ndirect\n0.021149 0.935015 0.750000 Dy\n0.478851 0.435015 0.750000 Dy\n0.521149 0.564985 0.250000 Dy\n0.978851 0.064985 0.250000 Dy\n0.000000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.145752 0.428145 0.250000 O\n0.183444 0.187022 0.573950 O\n0.183444 0.187022 0.926050 O\n0.316556 0.687022 0.573950 O\n0.316556 0.687022 0.926050 O\n0.354248 0.928145 0.250000 O\n0.645752 0.071855 0.750000 O\n0.683444 0.312978 0.073950 O\n0.683444 0.312978 0.426050 O\n0.816556 0.812978 0.073950 O\n0.816556 0.812978 0.426050 O\n0.854248 0.571855 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"In",
"O"
],
"chemical_system": "Dy-In-O",
"density": 8.143033596418817,
"density_atomic": 0.07537050805952764,
"volume": 265.3557805952959,
"volume_molar": 7.990049311122743,
"formula_full": "Dy4 In4 O12",
"formula_reduced": "DyInO3",
"formula_anonymous": "ABC3",
"energy": -147.59620268,
"energy_per_atom": -7.379810134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.35220268,
"band_gap": 2.623,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.475000Z",
"spacegroup": 62
},
{
"id": "mp-1218076",
"created_at": "2022-09-04T14:45:27.877959Z",
"structure_string": "Ta3 Zn2 Bi3 O14\n1.0\n6.263575 -3.780856 0.000000\n6.263575 3.780856 0.000000\n3.981353 0.000000 6.138084\nTa Zn Bi O\n3 2 3 14\ndirect\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.406230 0.406230 0.851183 O\n0.851183 0.406230 0.406230 O\n0.406230 0.851183 0.406230 O\n0.810856 0.810856 0.428905 O\n0.428905 0.810856 0.810856 O\n0.810856 0.428905 0.810856 O\n0.593770 0.593770 0.148817 O\n0.148817 0.593770 0.593770 O\n0.593770 0.148817 0.593770 O\n0.189144 0.189144 0.571095 O\n0.571095 0.189144 0.189144 O\n0.189144 0.571095 0.189144 O\n0.107422 0.107422 0.107422 O\n0.892578 0.892578 0.892578 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ta",
"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta-Zn",
"density": 8.708195832881742,
"density_atomic": 0.07567413035865503,
"volume": 290.7202222969954,
"volume_molar": 7.95799136568635,
"formula_full": "Ta3 Zn2 Bi3 O14",
"formula_reduced": "Ta3Zn2Bi3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -173.72419558,
"energy_per_atom": -7.896554344545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.10619558,
"band_gap": 2.6231,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.261000Z",
"spacegroup": 166
},
{
"id": "mp-1215297",
"created_at": "2022-09-04T14:42:23.362949Z",
"structure_string": "Zr1 Ti1 Pb2 O6\n1.0\n5.100144 -2.898504 0.000000\n5.100144 2.898504 0.000000\n3.452872 0.000000 4.742412\nZr Ti Pb O\n1 1 2 6\ndirect\n0.012899 0.012899 0.012899 Zr\n0.513239 0.513239 0.513239 Ti\n0.781034 0.781034 0.781034 Pb\n0.284014 0.284014 0.284014 Pb\n0.742792 0.742792 0.244447 O\n0.258808 0.258808 0.728946 O\n0.244447 0.742792 0.742792 O\n0.728946 0.258808 0.258808 O\n0.742792 0.244447 0.742792 O\n0.258808 0.728946 0.258808 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 7.691910259331408,
"density_atomic": 0.07132050030684145,
"volume": 140.2121403660533,
"volume_molar": 8.443772455452509,
"formula_full": "Zr1 Ti1 Pb2 O6",
"formula_reduced": "ZrTi(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -81.25771713999998,
"energy_per_atom": -8.125771713999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.13571714,
"band_gap": 2.6232,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.930000Z",
"spacegroup": 160
}
]
}