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{
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"results": [
{
"id": "mp-1205865",
"created_at": "2022-09-04T14:42:14.867280Z",
"structure_string": "Rb2 Na1 Pd1 F6\n1.0\n-3.049413 3.049413 4.500412\n3.049413 -3.049413 4.500412\n3.049413 3.049413 -4.500412\nRb Na Pd F\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Pd\n0.231526 0.231526 0.463052 F\n0.768474 0.768474 0.536948 F\n0.231526 0.768474 0.000000 F\n0.768474 0.231526 0.000000 F\n0.246149 0.246149 0.000000 F\n0.753851 0.753851 0.000000 F\n",
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"F"
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"density": 4.11014160426255,
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"volume": 167.39587822181625,
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"formula_full": "Rb2 Na1 Pd1 F6",
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"spacegroup": 139
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{
"id": "mp-781495",
"created_at": "2022-09-04T14:42:14.925501Z",
"structure_string": "Na8 Co8 O12\n1.0\n5.577811 6.274784 0.000000\n-5.577811 6.274784 0.000000\n0.000000 2.370965 5.126103\nNa Co O\n8 8 12\ndirect\n0.819597 0.006978 0.085077 Na\n0.006978 0.819597 0.585077 Na\n0.711105 0.288895 0.250000 Na\n0.424748 0.575252 0.250000 Na\n0.575252 0.424748 0.750000 Na\n0.288895 0.711105 0.750000 Na\n0.993022 0.180403 0.414923 Na\n0.180403 0.993022 0.914923 Na\n0.782094 0.645066 0.197100 Co\n0.448863 0.913253 0.250464 Co\n0.645066 0.782094 0.697100 Co\n0.913253 0.448863 0.750464 Co\n0.086747 0.551137 0.249536 Co\n0.354934 0.217906 0.302900 Co\n0.551137 0.086747 0.749536 Co\n0.217906 0.354934 0.802900 Co\n0.569163 0.718537 0.434965 O\n0.856128 0.433608 0.440161 O\n0.234778 0.003423 0.444121 O\n0.718537 0.569163 0.934965 O\n0.433608 0.856128 0.940161 O\n0.003423 0.234778 0.944121 O\n0.996577 0.765222 0.055879 O\n0.566392 0.143872 0.059839 O\n0.281463 0.430837 0.065035 O\n0.765222 0.996577 0.555879 O\n0.143872 0.566392 0.559839 O\n0.430837 0.281463 0.565035 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Co",
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],
"chemical_system": "Co-Na-O",
"density": 3.9214404252219954,
"density_atomic": 0.07803296921150919,
"volume": 358.8226910103305,
"volume_molar": 7.717431261236419,
"formula_full": "Na8 Co8 O12",
"formula_reduced": "Na2Co2O3",
"formula_anonymous": "A2B2C3",
"energy": -166.37207516,
"energy_per_atom": -5.941859827142857,
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"energy_uncorrected": -145.02407516,
"band_gap": 1.1591,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.706000Z",
"spacegroup": 15
},
{
"id": "mp-5213",
"created_at": "2022-09-04T14:42:14.944968Z",
"structure_string": "Cd2 Sn2 P4\n1.0\n-2.992676 2.992676 5.862350\n2.992676 -2.992676 5.862350\n2.992676 2.992676 -5.862350\nCd Sn P\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.617958 0.625000 0.492958 P\n0.375000 0.867958 0.992958 P\n0.132042 0.125000 0.507042 P\n0.875000 0.382042 0.007042 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cd",
"Sn",
"P"
],
"chemical_system": "Cd-P-Sn",
"density": 4.634438610526407,
"density_atomic": 0.03809244511814401,
"volume": 210.0153974151026,
"volume_molar": 15.809278562513597,
"formula_full": "Cd2 Sn2 P4",
"formula_reduced": "CdSnP2",
"formula_anonymous": "ABC2",
"energy": -32.28022525,
"energy_per_atom": -4.03502815625,
"energy_above_hull": null,
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"energy_uncorrected": -32.28022525,
"band_gap": 0.2694999999999998,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.043000Z",
"spacegroup": 122
},
{
"id": "mp-1096028",
"created_at": "2022-09-04T14:42:14.945568Z",
"structure_string": "Mn1 Hg1 Pd2\n1.0\n-5.077772 5.580556 7.890713\n5.077772 -5.580556 7.890713\n5.077772 5.580556 -7.890713\nMn Hg Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Hg\n0.000000 0.234577 0.234577 Pd\n0.000000 0.765423 0.765423 Pd\n",
"nsites": 4,
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"elements": [
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"Hg",
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],
"chemical_system": "Hg-Mn-Pd",
"density": 0.869579811923485,
"density_atomic": 0.004472322215122302,
"volume": 894.3899405268174,
"volume_molar": 134.65355290451308,
"formula_full": "Mn1 Hg1 Pd2",
"formula_reduced": "MnHgPd2",
"formula_anonymous": "ABC2",
"energy": -13.64740011,
"energy_per_atom": -3.4118500275,
"energy_above_hull": null,
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"band_gap": 0.3731999999999997,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.350000Z",
"spacegroup": 71
},
{
"id": "mp-510608",
"created_at": "2022-09-04T14:42:14.856271Z",
"structure_string": "Zn4 Cu4 As4 H4 O20\n1.0\n6.015064 0.000000 0.000000\n0.000000 8.683271 0.000000\n0.000000 0.000000 8.751112\nZn Cu As H O\n4 4 4 4 20\ndirect\n0.000000 0.639266 0.875481 Zn\n0.000000 0.360734 0.124519 Zn\n0.500000 0.139266 0.624519 Zn\n0.500000 0.860734 0.375481 Zn\n0.749761 0.000000 0.000000 Cu\n0.750239 0.500000 0.500000 Cu\n0.250239 0.000000 0.000000 Cu\n0.249761 0.500000 0.500000 Cu\n0.500000 0.764654 0.753756 As\n0.500000 0.235346 0.246244 As\n0.000000 0.264654 0.746244 As\n0.000000 0.735346 0.253756 As\n0.000000 0.929808 0.798933 H\n0.000000 0.070192 0.201067 H\n0.500000 0.429808 0.701067 H\n0.500000 0.570192 0.298933 H\n0.500000 0.870543 0.924091 O\n0.500000 0.129457 0.075909 O\n0.000000 0.370543 0.575909 O\n0.000000 0.629457 0.424091 O\n0.000000 0.883988 0.901662 O\n0.000000 0.116012 0.098338 O\n0.500000 0.383987 0.598338 O\n0.500000 0.616012 0.401662 O\n0.500000 0.895551 0.604867 O\n0.500000 0.104449 0.395133 O\n0.000000 0.395551 0.895133 O\n0.000000 0.604449 0.104867 O\n0.727955 0.646782 0.743429 O\n0.727955 0.353218 0.256571 O\n0.772045 0.146782 0.756571 O\n0.772045 0.853218 0.243429 O\n0.272045 0.353218 0.256571 O\n0.272045 0.646782 0.743429 O\n0.227955 0.853218 0.243429 O\n0.227955 0.146782 0.756571 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Cu",
"As",
"H",
"O"
],
"chemical_system": "As-Cu-H-O-Zn",
"density": 4.139868507996326,
"density_atomic": 0.07876180324809595,
"volume": 457.07434968955323,
"volume_molar": 7.646016865599866,
"formula_full": "Zn4 Cu4 As4 H4 O20",
"formula_reduced": "ZnCuAsHO5",
"formula_anonymous": "ABCDE5",
"energy": -206.24704574000003,
"energy_per_atom": -5.729084603888889,
"energy_above_hull": null,
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"energy_uncorrected": -192.50704574,
"band_gap": 0.4921999999999999,
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"updated_at": "2021-11-28T01:35:44.342000Z",
"spacegroup": 58
},
{
"id": "mp-1216361",
"created_at": "2022-09-04T14:42:14.874341Z",
"structure_string": "V4 P8 Pb4 O32\n1.0\n7.570889 0.000000 0.000000\n0.000000 9.068552 0.000000\n0.000000 0.000000 9.274125\nV P Pb O\n4 8 4 32\ndirect\n0.279247 0.749163 0.495784 V\n0.720753 0.249163 0.004216 V\n0.779247 0.750837 0.504216 V\n0.220753 0.250837 0.995784 V\n0.198146 0.969973 0.776412 P\n0.801854 0.469973 0.723588 P\n0.698146 0.530027 0.223588 P\n0.301854 0.030027 0.276412 P\n0.302103 0.529221 0.222767 P\n0.697897 0.029221 0.277233 P\n0.802103 0.970779 0.777233 P\n0.197897 0.470779 0.722767 P\n0.499645 0.183673 0.596030 Pb\n0.500355 0.683673 0.903970 Pb\n0.999645 0.316327 0.403970 Pb\n0.000355 0.816327 0.096030 Pb\n0.000073 0.016215 0.731873 O\n0.999927 0.516215 0.768127 O\n0.500073 0.483785 0.268127 O\n0.499927 0.983785 0.231873 O\n0.498792 0.746522 0.466667 O\n0.501208 0.246522 0.033333 O\n0.998792 0.753478 0.533333 O\n0.001208 0.253478 0.966667 O\n0.291008 0.926850 0.634828 O\n0.708992 0.426850 0.865172 O\n0.791008 0.573150 0.365172 O\n0.208992 0.073150 0.134828 O\n0.212119 0.574818 0.365416 O\n0.787881 0.074818 0.134584 O\n0.712119 0.925182 0.634584 O\n0.287881 0.425182 0.865416 O\n0.194447 0.847787 0.888245 O\n0.805553 0.347787 0.611755 O\n0.694447 0.652213 0.111755 O\n0.305553 0.152213 0.388245 O\n0.305625 0.651541 0.110986 O\n0.694375 0.151541 0.389014 O\n0.805625 0.848459 0.889014 O\n0.194375 0.348459 0.610986 O\n0.286259 0.613559 0.670704 O\n0.713741 0.113559 0.829296 O\n0.786259 0.886441 0.329296 O\n0.213741 0.386441 0.170704 O\n0.215772 0.886460 0.330685 O\n0.784228 0.386460 0.169315 O\n0.715772 0.613540 0.669315 O\n0.284228 0.113540 0.830685 O\n",
"nsites": 48,
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"elements": [
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"Pb",
"O"
],
"chemical_system": "O-P-Pb-V",
"density": 4.674239604241623,
"density_atomic": 0.07538474423711222,
"volume": 636.7336055292923,
"volume_molar": 7.988540414832735,
"formula_full": "V4 P8 Pb4 O32",
"formula_reduced": "VP2PbO8",
"formula_anonymous": "ABC2D8",
"energy": -373.87814345,
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"updated_at": "2021-11-28T01:35:45.333000Z",
"spacegroup": 19
},
{
"id": "mp-1207326",
"created_at": "2022-09-04T14:42:14.876019Z",
"structure_string": "Mn1 Hg3 F6\n1.0\n-2.857562 -4.486539 1.154472\n-4.982504 6.510094 -0.371221\n2.294439 4.357152 -6.668632\nMn Hg F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.721399 0.178308 0.815254 F\n0.278601 0.821692 0.184746 F\n0.914120 0.963671 0.713514 F\n0.085880 0.036329 0.286486 F\n0.542641 0.837268 0.854705 F\n0.457359 0.162732 0.145295 F\n",
"nsites": 10,
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],
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"density": 5.563744454192918,
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"volume": 230.02043298524694,
"volume_molar": 13.85215425113304,
"formula_full": "Mn1 Hg3 F6",
"formula_reduced": "MnHg3F6",
"formula_anonymous": "AB3C6",
"energy": -40.1806433,
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"updated_at": "2021-11-28T01:35:36.597000Z",
"spacegroup": 2
},
{
"id": "mp-1190355",
"created_at": "2022-09-04T14:42:14.876984Z",
"structure_string": "Li2 Al2 Si4 O14\n1.0\n-5.023199 0.000000 0.000000\n-0.008893 -7.714791 0.000000\n0.040523 3.602282 7.900586\nLi Al Si O\n2 2 4 14\ndirect\n0.386553 0.134807 0.292130 Li\n0.881818 0.870327 0.681036 Li\n0.892527 0.933186 0.366678 Al\n0.380032 0.899762 0.878498 Al\n0.880305 0.088261 0.086255 Si\n0.827062 0.502480 0.098696 Si\n0.325131 0.484023 0.880552 Si\n0.390960 0.059775 0.604289 Si\n0.755864 0.039580 0.238078 O\n0.199561 0.038057 0.065855 O\n0.836045 0.316721 0.145033 O\n0.523632 0.527825 0.042457 O\n0.920657 0.687636 0.261910 O\n0.210790 0.033834 0.438351 O\n0.257135 0.946041 0.707860 O\n0.720986 0.965292 0.908131 O\n0.336410 0.655886 0.818804 O\n0.021908 0.461850 0.936444 O\n0.411917 0.286678 0.726135 O\n0.692727 0.982285 0.546628 O\n0.454940 0.441844 0.448467 O\n0.770640 0.567751 0.557514 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Al-Li-O-Si",
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"volume": 306.17085966486684,
"volume_molar": 8.38092733414561,
"formula_full": "Li2 Al2 Si4 O14",
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"formula_anonymous": "ABC2D7",
"energy": -163.31507524,
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"updated_at": "2021-11-28T01:35:40.667000Z",
"spacegroup": 1
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{
"id": "mp-1256430",
"created_at": "2022-09-04T14:42:14.880930Z",
"structure_string": "Na20 Zr11 Si10 P8 O72\n1.0\n7.957639 -0.014207 4.496648\n2.732147 7.512487 4.520292\n-0.106680 0.015706 28.174746\nNa Zr Si P O\n20 11 10 8 72\ndirect\n0.225972 0.074200 0.102936 Na\n0.134593 0.452674 0.194546 Na\n0.018523 0.472749 0.319525 Na\n0.606478 0.404627 0.089226 Na\n0.242012 0.100467 0.431550 Na\n0.336520 0.625437 0.229141 Na\n0.504383 0.045340 0.171320 Na\n0.905057 0.750905 0.079001 Na\n0.595555 0.394341 0.421824 Na\n0.242553 0.104935 0.762662 Na\n0.837396 0.860556 0.227211 Na\n0.382839 0.606431 0.587061 Na\n0.040000 0.320208 0.974963 Na\n0.511248 0.014742 0.507579 Na\n0.938425 0.734883 0.375455 Na\n0.607777 0.403040 0.741431 Na\n0.344961 0.558689 0.944340 Na\n0.519717 0.008728 0.837290 Na\n0.999281 0.523865 0.669826 Na\n0.761380 0.841656 0.942173 Na\n0.654323 0.162654 0.005634 Zr\n0.139555 0.639407 0.525988 Zr\n0.344644 0.852546 0.313802 Zr\n0.635507 0.152636 0.357161 Zr\n0.849336 0.339820 0.154438 Zr\n0.159877 0.642621 0.849205 Zr\n0.342020 0.855266 0.645804 Zr\n0.653527 0.143187 0.684603 Zr\n0.848350 0.342006 0.486229 Zr\n0.338722 0.859938 0.983458 Zr\n0.843822 0.347441 0.817233 Zr\n0.270416 0.428789 0.074800 Si\n0.038917 0.960795 0.257481 Si\n0.461565 0.227293 0.254909 Si\n0.241596 0.458099 0.421469 Si\n0.928399 0.051273 0.084458 Si\n0.048499 0.953539 0.582984 Si\n0.458048 0.247760 0.582613 Si\n0.244995 0.457957 0.746084 Si\n0.058033 0.952357 0.914212 Si\n0.492521 0.250384 0.898489 Si\n0.540440 0.759733 0.082963 P\n0.721791 0.531370 0.262770 P\n0.532580 0.744478 0.423407 P\n0.956900 0.040928 0.419867 P\n0.744068 0.535211 0.588824 P\n0.546705 0.746612 0.747142 P\n0.957377 0.041812 0.751032 P\n0.752709 0.555543 0.910295 P\n0.120570 0.014487 0.028958 O\n0.001975 0.098402 0.195614 O\n0.059884 0.442147 0.103549 O\n0.273257 0.633568 0.029252 O\n0.111977 0.006333 0.365014 O\n0.378994 0.302350 0.033149 O\n0.359896 0.346744 0.123305 O\n0.040420 0.764902 0.274361 O\n0.015597 0.113856 0.523301 O\n0.270819 0.376703 0.254581 O\n0.486801 0.027523 0.261848 O\n0.060779 0.437403 0.429894 O\n0.527868 0.752686 0.030184 O\n0.756024 0.132095 0.061919 O\n0.368135 0.766023 0.133078 O\n0.619628 0.284251 0.194080 O\n0.227500 0.957691 0.252805 O\n0.503795 0.205661 0.309567 O\n0.267732 0.629326 0.363080 O\n0.579175 0.933358 0.062392 O\n0.117100 0.989090 0.699095 O\n0.705411 0.597547 0.097679 O\n0.405605 0.265279 0.421229 O\n0.925302 0.221519 0.092065 O\n0.227578 0.502873 0.473395 O\n0.774023 0.453947 0.216169 O\n0.066771 0.764906 0.584544 O\n0.554299 0.701507 0.256887 O\n0.009744 0.123826 0.857848 O\n0.275564 0.424057 0.581542 O\n0.429594 0.070217 0.594550 O\n0.668425 0.396061 0.324481 O\n0.072473 0.419017 0.756397 O\n0.482021 0.764588 0.375337 O\n0.774647 0.062655 0.421624 O\n0.378670 0.718332 0.481566 O\n0.617159 0.286572 0.520542 O\n0.240132 0.926686 0.583339 O\n0.512679 0.229537 0.633640 O\n0.874402 0.568305 0.257253 O\n0.287691 0.616727 0.684824 O\n0.565633 0.910020 0.413131 O\n0.709869 0.583526 0.425874 O\n0.912358 0.873789 0.137046 O\n0.418275 0.268871 0.746471 O\n0.938995 0.219826 0.420374 O\n0.218730 0.518524 0.796837 O\n0.766534 0.476397 0.541711 O\n0.093986 0.768693 0.907117 O\n0.582502 0.710514 0.588217 O\n0.293599 0.408324 0.905127 O\n0.878163 0.035250 0.310631 O\n0.469592 0.055760 0.926521 O\n0.707453 0.387873 0.647918 O\n0.502588 0.760942 0.698339 O\n0.778742 0.070793 0.748431 O\n0.388100 0.718956 0.803870 O\n0.626022 0.285197 0.831406 O\n0.235814 0.938423 0.919632 O\n0.606356 0.260834 0.926843 O\n0.910808 0.564787 0.577645 O\n0.560560 0.920809 0.737914 O\n0.721179 0.587461 0.751578 O\n0.004082 0.885811 0.473151 O\n0.953886 0.216824 0.748745 O\n0.784992 0.523140 0.856599 O\n0.582094 0.717388 0.919451 O\n0.883611 0.010625 0.637818 O\n0.740077 0.389099 0.964350 O\n0.913172 0.589733 0.904397 O\n0.991664 0.891831 0.806930 O\n0.885439 0.972597 0.972271 O\n",
"nsites": 121,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.0914974555311696,
"density_atomic": 0.07165422301442247,
"volume": 1688.665299959296,
"volume_molar": 8.404446390811986,
"formula_full": "Na20 Zr11 Si10 P8 O72",
"formula_reduced": "Na20Zr11Si10(PO9)8",
"formula_anonymous": "A8B10C11D20E72",
"energy": -944.10351483,
"energy_per_atom": -7.802508387024793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -894.63951483,
"band_gap": 3.6023,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.831000Z",
"spacegroup": 1
},
{
"id": "mp-1218814",
"created_at": "2022-09-04T14:42:14.882827Z",
"structure_string": "Sr2 La6 Cu3 Ir1 O16\n1.0\n2.706226 8.506427 0.000000\n-2.706226 8.506427 0.000000\n0.000000 7.142567 8.442753\nSr La Cu Ir O\n2 6 3 1 16\ndirect\n0.361673 0.361673 0.632778 Sr\n0.638327 0.638327 0.367222 Sr\n0.138758 0.138758 0.611665 La\n0.139920 0.139920 0.097163 La\n0.861242 0.861242 0.388335 La\n0.860080 0.860080 0.902837 La\n0.356658 0.356658 0.141374 La\n0.643342 0.643342 0.858626 La\n0.506277 0.506277 0.747001 Cu\n0.493723 0.493723 0.252999 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Ir\n0.247769 0.736631 0.130209 O\n0.231142 0.737178 0.649595 O\n0.263369 0.752231 0.869791 O\n0.262822 0.768858 0.350405 O\n0.752231 0.263369 0.869791 O\n0.768858 0.262822 0.350405 O\n0.736631 0.247769 0.130209 O\n0.737178 0.231142 0.649595 O\n0.313454 0.313454 0.434112 O\n0.310046 0.310046 0.978653 O\n0.686546 0.686546 0.565888 O\n0.689954 0.689954 0.021347 O\n0.162877 0.162877 0.358110 O\n0.176078 0.176078 0.839153 O\n0.837123 0.837123 0.641890 O\n0.823922 0.823922 0.160847 O\n",
"nsites": 28,
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"elements": [
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"La",
"Cu",
"Ir",
"O"
],
"chemical_system": "Cu-Ir-La-O-Sr",
"density": 7.038076817021095,
"density_atomic": 0.07203320033816352,
"volume": 388.709648725207,
"volume_molar": 8.360229354976253,
"formula_full": "Sr2 La6 Cu3 Ir1 O16",
"formula_reduced": "Sr2La6Cu3IrO16",
"formula_anonymous": "AB2C3D6E16",
"energy": -211.92226062,
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"energy_above_hull": null,
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"is_magnetic": true,
"total_magnetization": 4.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.490000Z",
"spacegroup": 12
},
{
"id": "mp-570270",
"created_at": "2022-09-04T14:42:14.904224Z",
"structure_string": "Nb4 Se4 Cl12\n1.0\n7.097253 0.000000 0.000000\n0.000000 6.648759 0.000000\n0.000000 1.760108 12.009786\nNb Se Cl\n4 4 12\ndirect\n0.637953 0.928048 0.146196 Nb\n0.362047 0.928048 0.646196 Nb\n0.637953 0.071952 0.353804 Nb\n0.362047 0.071952 0.853804 Nb\n0.908755 0.837972 0.301285 Se\n0.908755 0.162028 0.198715 Se\n0.091245 0.837972 0.801285 Se\n0.091245 0.162028 0.698715 Se\n0.776055 0.348858 0.427828 Cl\n0.223945 0.348858 0.927828 Cl\n0.550877 0.764148 0.801884 Cl\n0.330298 0.852295 0.040906 Cl\n0.449123 0.764148 0.301884 Cl\n0.223945 0.651142 0.572172 Cl\n0.330298 0.147705 0.459094 Cl\n0.550877 0.235852 0.698116 Cl\n0.669702 0.147705 0.959094 Cl\n0.449123 0.235852 0.198116 Cl\n0.776055 0.651142 0.072172 Cl\n0.669702 0.852295 0.540906 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"Se",
"Cl"
],
"chemical_system": "Cl-Nb-Se",
"density": 3.26091655731831,
"density_atomic": 0.03529099056594306,
"volume": 566.7168781400159,
"volume_molar": 17.064244056134715,
"formula_full": "Nb4 Se4 Cl12",
"formula_reduced": "NbSeCl3",
"formula_anonymous": "ABC3",
"energy": -107.8478329,
"energy_per_atom": -5.392391645,
"energy_above_hull": null,
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"energy_uncorrected": -98.5918329,
"band_gap": 0.7559,
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"updated_at": "2021-11-28T01:35:46.591000Z",
"spacegroup": 13
},
{
"id": "mp-1112114",
"created_at": "2022-09-04T14:42:15.439335Z",
"structure_string": "Cs2 Rb1 Y1 Cl6\n1.0\n0.000000 5.787123 5.787123\n5.787123 0.000000 5.787123\n5.787123 5.787123 0.000000\nCs Rb Y Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.771462 0.228538 0.228538 Cl\n0.228538 0.228538 0.771462 Cl\n0.228538 0.771462 0.771462 Cl\n0.228538 0.771462 0.228538 Cl\n0.771462 0.228538 0.771462 Cl\n0.771462 0.771462 0.228538 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Y",
"Cl"
],
"chemical_system": "Cl-Cs-Rb-Y",
"density": 2.7969153996914065,
"density_atomic": 0.0257977521125359,
"volume": 387.63067248563493,
"volume_molar": 23.34366472601953,
"formula_full": "Cs2 Rb1 Y1 Cl6",
"formula_reduced": "Cs2RbYCl6",
"formula_anonymous": "ABC2D6",
"energy": -45.35227884,
"energy_per_atom": -4.535227883999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -41.66827884,
"band_gap": 4.9337,
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"total_magnetization": 0.0014617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.630000Z",
"spacegroup": 225
}
]
}