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{
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"results": [
{
"id": "mp-561024",
"created_at": "2022-09-04T14:39:17.849025Z",
"structure_string": "Ca2 Eu4 Cu4 O12\n1.0\n3.121183 7.682421 0.000000\n-3.121183 7.682421 0.000000\n0.000000 1.710514 6.069861\nCa Eu Cu O\n2 4 4 12\ndirect\n0.947865 0.052135 0.750000 Ca\n0.052135 0.947865 0.250000 Ca\n0.384874 0.009338 0.779726 Eu\n0.615126 0.990662 0.220274 Eu\n0.990662 0.615126 0.720274 Eu\n0.009338 0.384874 0.279726 Eu\n0.322233 0.512000 0.998923 Cu\n0.677767 0.488000 0.001077 Cu\n0.512000 0.322233 0.498923 Cu\n0.488000 0.677767 0.501077 Cu\n0.293283 0.304906 0.485895 O\n0.647802 0.273601 0.024050 O\n0.706717 0.695094 0.514105 O\n0.230935 0.006725 0.475470 O\n0.769065 0.993275 0.524530 O\n0.993275 0.769065 0.024530 O\n0.352198 0.726399 0.975950 O\n0.726399 0.352198 0.475950 O\n0.006725 0.230935 0.975470 O\n0.273601 0.647802 0.524050 O\n0.695094 0.706717 0.014105 O\n0.304906 0.293283 0.985895 O\n",
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"formula_full": "Ca2 Eu4 Cu4 O12",
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"formula_anonymous": "AB2C2D6",
"energy": -172.99870646,
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"spacegroup": 15
},
{
"id": "mp-29413",
"created_at": "2022-09-04T14:39:17.851692Z",
"structure_string": "Rb6 Nb4 Br18\n1.0\n3.933839 -6.813609 0.000000\n3.933839 6.813609 0.000000\n0.000000 0.000000 18.278107\nRb Nb Br\n6 4 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.067120 Rb\n0.666667 0.333333 0.567120 Rb\n0.333333 0.666667 0.432880 Rb\n0.666667 0.333333 0.932880 Rb\n0.333333 0.666667 0.824444 Nb\n0.666667 0.333333 0.324444 Nb\n0.666667 0.333333 0.175556 Nb\n0.333333 0.666667 0.675556 Nb\n0.825313 0.174687 0.405983 Br\n0.825313 0.650625 0.405983 Br\n0.349375 0.174687 0.405983 Br\n0.650625 0.825313 0.905983 Br\n0.174687 0.349375 0.594017 Br\n0.174687 0.825313 0.905983 Br\n0.174687 0.349375 0.905983 Br\n0.825313 0.174687 0.094017 Br\n0.349375 0.174687 0.094017 Br\n0.650625 0.825313 0.594017 Br\n0.495628 0.991255 0.250000 Br\n0.504372 0.495628 0.750000 Br\n0.991255 0.495628 0.750000 Br\n0.008745 0.504372 0.250000 Br\n0.495628 0.504372 0.250000 Br\n0.504372 0.008745 0.750000 Br\n0.825313 0.650625 0.094017 Br\n0.174687 0.825313 0.594017 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Nb",
"Br"
],
"chemical_system": "Br-Nb-Rb",
"density": 3.9362984992287386,
"density_atomic": 0.028576104858231626,
"volume": 979.839629610483,
"volume_molar": 21.074043470502122,
"formula_full": "Rb6 Nb4 Br18",
"formula_reduced": "Rb3Nb2Br9",
"formula_anonymous": "A2B3C9",
"energy": -121.45274289,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.161000Z",
"spacegroup": 194
},
{
"id": "mp-1188807",
"created_at": "2022-09-04T14:39:16.134954Z",
"structure_string": "Sr4 Ca2 Re2 O12\n1.0\n5.836582 0.000000 -0.022425\n0.000000 5.900537 0.000000\n0.001825 0.000000 8.263263\nSr Ca Re O\n4 2 2 12\ndirect\n0.492275 0.540177 0.250374 Sr\n0.992275 0.959823 0.750374 Sr\n0.507725 0.459823 0.749626 Sr\n0.007725 0.040177 0.249626 Sr\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Re\n0.500000 0.000000 0.500000 Re\n0.233284 0.811409 0.459180 O\n0.733284 0.688591 0.959180 O\n0.766716 0.188591 0.540820 O\n0.266716 0.311409 0.040820 O\n0.684186 0.730957 0.545144 O\n0.184186 0.769043 0.045144 O\n0.315814 0.269043 0.454856 O\n0.815814 0.230957 0.954856 O\n0.582173 0.977326 0.272827 O\n0.082173 0.522674 0.772827 O\n0.417827 0.022674 0.727173 O\n0.917827 0.477326 0.227173 O\n",
"nsites": 20,
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"elements": [
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"Ca",
"Re",
"O"
],
"chemical_system": "Ca-O-Re-Sr",
"density": 5.806157139289524,
"density_atomic": 0.07027938010217001,
"volume": 284.57849188374473,
"volume_molar": 8.568858676962144,
"formula_full": "Sr4 Ca2 Re2 O12",
"formula_reduced": "Sr2CaReO6",
"formula_anonymous": "ABC2D6",
"energy": -153.46318453,
"energy_per_atom": -7.6731592265,
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"updated_at": "2021-11-28T01:34:26.038000Z",
"spacegroup": 14
},
{
"id": "mp-775589",
"created_at": "2022-09-04T14:39:16.176689Z",
"structure_string": "Ti3 Cu1 Sn2 P6 O24\n1.0\n7.904690 -4.327237 0.000000\n7.904690 4.327237 0.000000\n5.535846 0.000000 7.110802\nTi Cu Sn P O\n3 1 2 6 24\ndirect\n0.144418 0.144418 0.144418 Ti\n0.352347 0.352347 0.352347 Ti\n0.650465 0.650465 0.650465 Ti\n0.848345 0.848345 0.848345 Cu\n0.987930 0.987930 0.987930 Sn\n0.501533 0.501533 0.501533 Sn\n0.462491 0.751643 0.041226 P\n0.751643 0.041226 0.462491 P\n0.962318 0.535275 0.252503 P\n0.252503 0.962318 0.535275 P\n0.535275 0.252503 0.962318 P\n0.041226 0.462491 0.751643 P\n0.493497 0.302272 0.123832 O\n0.123832 0.493497 0.302272 O\n0.276281 0.923387 0.064313 O\n0.302272 0.123832 0.493497 O\n0.620191 0.782742 0.022183 O\n0.427352 0.578108 0.222847 O\n0.923387 0.064313 0.276281 O\n0.578108 0.222847 0.427352 O\n0.997001 0.372121 0.210093 O\n0.222847 0.427352 0.578108 O\n0.944634 0.719714 0.083902 O\n0.210093 0.997001 0.372121 O\n0.782742 0.022183 0.620191 O\n0.064313 0.276281 0.923387 O\n0.777627 0.556881 0.427483 O\n0.022183 0.620191 0.782742 O\n0.427483 0.777627 0.556881 O\n0.083902 0.944634 0.719714 O\n0.556881 0.427483 0.777627 O\n0.372121 0.210093 0.997001 O\n0.713284 0.871467 0.498295 O\n0.719714 0.083902 0.944634 O\n0.871467 0.498295 0.713284 O\n0.498295 0.713284 0.871467 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Cu",
"Sn",
"P",
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],
"chemical_system": "Cu-O-P-Sn-Ti",
"density": 3.4626784551489567,
"density_atomic": 0.0740045452963152,
"volume": 486.4566068996913,
"volume_molar": 8.137528223283134,
"formula_full": "Ti3 Cu1 Sn2 P6 O24",
"formula_reduced": "Ti3CuSn2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.1812225,
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"updated_at": "2021-11-28T01:34:38.349000Z",
"spacegroup": 146
},
{
"id": "mp-961710",
"created_at": "2022-09-04T14:39:16.268145Z",
"structure_string": "V1 Si1 Pt1\n1.0\n0.000000 2.911216 2.911216\n2.911216 0.000000 2.911216\n2.911216 2.911216 0.000000\nV Si Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Pt-Si-V",
"density": 9.224063359276554,
"density_atomic": 0.060795015101092205,
"volume": 49.34615107852986,
"volume_molar": 9.905648925304423,
"formula_full": "V1 Si1 Pt1",
"formula_reduced": "VSiPt",
"formula_anonymous": "ABC",
"energy": -21.87157933,
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"energy_above_hull": null,
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"energy_uncorrected": -21.94257933,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:34.854000Z",
"spacegroup": 216
},
{
"id": "mp-1212728",
"created_at": "2022-09-04T14:39:16.505246Z",
"structure_string": "P12 N14 Cl2 O38\n1.0\n6.275354 -0.198722 0.025592\n-3.288728 9.431803 -1.853655\n0.502687 0.550546 19.938207\nP N Cl O\n12 14 2 38\ndirect\n0.467967 0.101451 0.649711 P\n0.532033 0.898549 0.350289 P\n0.513443 0.178768 0.427203 P\n0.486557 0.821232 0.572797 P\n0.971534 0.133985 0.145111 P\n0.028466 0.866015 0.854889 P\n0.013253 0.850239 0.095207 P\n0.986747 0.149761 0.904793 P\n0.244459 0.292527 0.037798 P\n0.755541 0.707473 0.962202 P\n0.248495 0.688881 0.442619 P\n0.751505 0.311119 0.557381 P\n0.867897 0.290919 0.746033 N\n0.132103 0.709081 0.253967 N\n0.638406 0.707594 0.155645 N\n0.361594 0.292406 0.844355 N\n0.500000 0.000000 0.000000 N\n0.998019 0.446381 0.091232 N\n0.001981 0.553619 0.908768 N\n0.880574 0.256805 0.353622 N\n0.119426 0.743195 0.646378 N\n0.174216 0.393361 0.599476 N\n0.825784 0.606639 0.400524 N\n0.301392 0.144790 0.227993 N\n0.698608 0.855210 0.772007 N\n0.000000 0.000000 0.500000 N\n0.576246 0.577167 0.203909 Cl\n0.423754 0.422833 0.796091 Cl\n0.145129 0.285243 0.871809 O\n0.854871 0.714757 0.128191 O\n0.574396 0.238398 0.610455 O\n0.425604 0.761602 0.389545 O\n0.219490 0.058285 0.653234 O\n0.780510 0.941715 0.346766 O\n0.253450 0.892705 0.114132 O\n0.746550 0.107295 0.885868 O\n0.785664 0.188740 0.149769 O\n0.214336 0.811260 0.850231 O\n0.035639 0.196951 0.985733 O\n0.964361 0.803049 0.014267 O\n0.190834 0.438806 0.063177 O\n0.809166 0.561194 0.936823 O\n0.106348 0.032773 0.887085 O\n0.893652 0.967227 0.112915 O\n0.220958 0.541624 0.445018 O\n0.779042 0.458376 0.554982 O\n0.015280 0.716485 0.419502 O\n0.984720 0.283515 0.580498 O\n0.442855 0.013400 0.399018 O\n0.557145 0.986600 0.600982 O\n0.326429 0.229929 0.444910 O\n0.673571 0.770071 0.555090 O\n0.116489 0.605829 0.272423 O\n0.883511 0.394171 0.727577 O\n0.675954 0.263977 0.371187 O\n0.324046 0.736023 0.628813 O\n0.610572 0.139299 0.716636 O\n0.389428 0.860701 0.283364 O\n0.186888 0.206677 0.100412 O\n0.813112 0.793323 0.899588 O\n0.094172 0.151919 0.218277 O\n0.905828 0.848081 0.781723 O\n0.689565 0.195545 0.488927 O\n0.310435 0.804455 0.511073 O\n0.475506 0.324066 0.014003 O\n0.524494 0.675934 0.985997 O\n",
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"density": 1.764078072411276,
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"volume": 1173.4918229178497,
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"formula_full": "P12 N14 Cl2 O38",
"formula_reduced": "P6N7ClO19",
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"energy": -438.7341761,
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"updated_at": "2021-11-28T01:34:29.771000Z",
"spacegroup": 2
},
{
"id": "mp-27712",
"created_at": "2022-09-04T14:39:16.518752Z",
"structure_string": "V1 Cl2 O1\n1.0\n-1.758944 1.821080 6.544549\n1.758944 -1.821080 6.544549\n1.758944 1.821080 -6.544549\nV Cl O\n1 2 1\ndirect\n0.500000 0.000000 0.500000 V\n0.627182 0.627182 0.000000 Cl\n0.372818 0.372818 0.000000 Cl\n0.000000 0.000000 0.000000 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.729765549935128,
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"volume": 83.85341468799152,
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"formula_full": "V1 Cl2 O1",
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"energy": -25.16416681,
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"updated_at": "2021-11-28T01:34:34.857000Z",
"spacegroup": 71
},
{
"id": "mp-1042418",
"created_at": "2022-09-04T14:39:16.544553Z",
"structure_string": "Zn8 Ag8 Bi8 O40\n1.0\n5.335960 0.000000 0.000000\n0.000000 10.329525 0.000000\n0.000000 0.000000 15.443228\nZn Ag Bi O\n8 8 8 40\ndirect\n0.549982 0.371271 0.559147 Zn\n0.049982 0.128729 0.559147 Zn\n0.049982 0.628729 0.940853 Zn\n0.950018 0.371271 0.059147 Zn\n0.450018 0.128729 0.059147 Zn\n0.950018 0.871271 0.440853 Zn\n0.450018 0.628729 0.440853 Zn\n0.549982 0.871271 0.940853 Zn\n0.029441 0.384987 0.419497 Ag\n0.470559 0.884987 0.580503 Ag\n0.970559 0.615013 0.580503 Ag\n0.529441 0.115013 0.419497 Ag\n0.970559 0.115013 0.919497 Ag\n0.029441 0.884987 0.080503 Ag\n0.470559 0.384987 0.919497 Ag\n0.529441 0.615013 0.080503 Ag\n0.038816 0.855598 0.754665 Bi\n0.961184 0.144402 0.245335 Bi\n0.461184 0.355598 0.245335 Bi\n0.961184 0.644402 0.254665 Bi\n0.538816 0.144402 0.745335 Bi\n0.538816 0.644402 0.754665 Bi\n0.461184 0.855598 0.254665 Bi\n0.038816 0.355598 0.745335 Bi\n0.787301 0.300904 0.328071 O\n0.269504 0.975572 0.995345 O\n0.230496 0.475572 0.004655 O\n0.376587 0.809682 0.827392 O\n0.123413 0.309682 0.172608 O\n0.787301 0.800904 0.171929 O\n0.123413 0.809682 0.327392 O\n0.712699 0.800904 0.671929 O\n0.269504 0.475572 0.504655 O\n0.212699 0.699096 0.671929 O\n0.712699 0.300904 0.828071 O\n0.854440 0.280730 0.510453 O\n0.769504 0.024428 0.504655 O\n0.623413 0.690318 0.327392 O\n0.214749 0.000063 0.171218 O\n0.769504 0.524428 0.995345 O\n0.212699 0.199096 0.828071 O\n0.876587 0.190318 0.672608 O\n0.354440 0.719270 0.989547 O\n0.230496 0.975572 0.495345 O\n0.145560 0.719270 0.489547 O\n0.785251 0.999937 0.828782 O\n0.623413 0.190318 0.172608 O\n0.714749 0.999937 0.328782 O\n0.145560 0.219270 0.010453 O\n0.354440 0.219270 0.510453 O\n0.730496 0.524428 0.495345 O\n0.730496 0.024428 0.004655 O\n0.714749 0.499937 0.171218 O\n0.645560 0.780730 0.489547 O\n0.645560 0.280730 0.010453 O\n0.854440 0.780730 0.989547 O\n0.785251 0.499937 0.671218 O\n0.876587 0.690318 0.827392 O\n0.376587 0.309682 0.672608 O\n0.214749 0.500063 0.328782 O\n0.285251 0.500063 0.828782 O\n0.287301 0.199096 0.328071 O\n0.285251 0.000063 0.671218 O\n0.287301 0.699096 0.171929 O\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "Ag-Bi-O-Zn",
"density": 7.2142190735612255,
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"volume": 851.1987941465629,
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"formula_full": "Zn8 Ag8 Bi8 O40",
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"energy": -324.2516294,
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"spacegroup": 61
},
{
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}