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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10269",
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"results": [
{
"id": "mp-554918",
"created_at": "2022-09-04T14:45:59.530676Z",
"structure_string": "Ba1 Y6 Si3 B6 O24 F2\n1.0\n5.368644 -9.298764 0.000000\n5.368644 9.298764 0.000000\n0.000000 0.000000 4.749868\nBa Y Si B O F\n1 6 3 6 24 2\ndirect\n0.000000 0.000000 0.004805 Ba\n0.569977 0.784988 0.955088 Y\n0.215012 0.784988 0.955088 Y\n0.215012 0.430023 0.955088 Y\n0.784394 0.215606 0.000915 Y\n0.784394 0.568789 0.000915 Y\n0.431211 0.215606 0.000915 Y\n0.492991 0.507009 0.400733 Si\n0.014018 0.507009 0.400733 Si\n0.492991 0.985982 0.400733 Si\n0.749358 0.749217 0.482566 B\n0.999859 0.250642 0.482566 B\n0.250783 0.250642 0.482566 B\n0.749358 0.000141 0.482566 B\n0.250783 0.000141 0.482566 B\n0.999859 0.749217 0.482566 B\n0.426100 0.852199 0.182495 O\n0.025387 0.633415 0.622873 O\n0.286744 0.143372 0.598231 O\n0.569424 0.138848 0.230268 O\n0.111510 0.888490 0.604451 O\n0.737121 0.998104 0.182042 O\n0.366585 0.391972 0.622873 O\n0.861152 0.430576 0.230268 O\n0.426100 0.573900 0.182495 O\n0.001896 0.739017 0.182042 O\n0.608028 0.974613 0.622873 O\n0.025387 0.391972 0.622873 O\n0.776980 0.888490 0.604451 O\n0.001896 0.262879 0.182042 O\n0.366585 0.974613 0.622873 O\n0.260983 0.262879 0.182042 O\n0.608028 0.633415 0.622873 O\n0.856628 0.713256 0.598231 O\n0.111510 0.223020 0.604451 O\n0.260983 0.998104 0.182042 O\n0.737121 0.739017 0.182042 O\n0.147801 0.573900 0.182495 O\n0.569424 0.430576 0.230268 O\n0.856628 0.143372 0.598231 O\n0.333333 0.666667 0.748924 F\n0.666667 0.333333 0.797980 F\n",
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"F"
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"volume": 474.2434794392132,
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"formula_full": "Ba1 Y6 Si3 B6 O24 F2",
"formula_reduced": "BaY6Si3B6(O12F)2",
"formula_anonymous": "AB2C3D6E6F24",
"energy": -367.1668132499999,
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"updated_at": "2021-11-28T01:37:16.553000Z",
"spacegroup": 156
},
{
"id": "mp-772651",
"created_at": "2022-09-04T14:39:21.051975Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.703279 0.000000 0.000000\n-0.053026 8.688685 0.000000\n-0.009877 -0.207352 10.081179\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.252381 0.916129 0.878087 Na\n0.998590 0.748659 0.624470 Na\n0.501592 0.748316 0.126654 Na\n0.499474 0.252066 0.375912 Na\n0.239839 0.918380 0.376570 Li\n0.481110 0.732740 0.614500 Li\n0.016335 0.732334 0.120959 Li\n0.518753 0.266538 0.882919 Li\n0.980067 0.266736 0.884265 Li\n0.986017 0.264684 0.383661 Li\n0.746725 0.085628 0.625482 Li\n0.763851 0.086961 0.124388 Li\n0.752328 0.641566 0.887365 Mn\n0.747615 0.641745 0.388800 Mn\n0.244894 0.353817 0.612849 Mn\n0.250045 0.356074 0.109821 Mn\n0.254823 0.584879 0.850345 P\n0.240646 0.594506 0.351523 P\n0.744208 0.402741 0.649117 P\n0.759321 0.405914 0.145926 P\n0.749427 0.958792 0.867245 C\n0.760229 0.955092 0.365389 C\n0.257988 0.045964 0.629421 C\n0.238895 0.052317 0.139017 C\n0.281286 0.899630 0.647342 O\n0.223263 0.904263 0.153836 O\n0.750316 0.910861 0.988525 O\n0.751194 0.909683 0.487683 O\n0.749844 0.859130 0.768618 O\n0.750802 0.853825 0.268077 O\n0.068926 0.677614 0.897668 O\n0.438878 0.676215 0.902733 O\n0.062895 0.696063 0.397890 O\n0.430650 0.685737 0.397220 O\n0.261552 0.579077 0.695446 O\n0.732577 0.570215 0.596684 O\n0.236155 0.579923 0.196529 O\n0.768637 0.573076 0.093726 O\n0.250411 0.415785 0.898970 O\n0.753170 0.414623 0.804583 O\n0.232910 0.429381 0.406842 O\n0.767774 0.418504 0.300726 O\n0.561948 0.302874 0.606408 O\n0.928211 0.312965 0.596140 O\n0.568266 0.316460 0.100788 O\n0.933670 0.304783 0.092809 O\n0.244338 0.140017 0.731329 O\n0.244312 0.142622 0.243119 O\n0.246623 0.098380 0.509934 O\n0.250529 0.111820 0.022249 O\n0.748584 0.104794 0.841842 O\n0.777128 0.099102 0.337597 O\n",
"nsites": 52,
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"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7917987381973632,
"density_atomic": 0.08856266347709597,
"volume": 587.1548794763632,
"volume_molar": 6.799864100245182,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.4774873,
"energy_per_atom": -7.278413217307692,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.700000Z",
"spacegroup": 1
},
{
"id": "mp-1217010",
"created_at": "2022-09-04T14:40:59.857651Z",
"structure_string": "Ti1 Be4 Nb1\n1.0\n0.000000 3.235602 3.235602\n3.235602 0.000000 3.235602\n3.235602 3.235602 0.000000\nTi Be Nb\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.624913 0.624913 0.125260 Be\n0.624913 0.125260 0.624913 Be\n0.125260 0.624913 0.624913 Be\n0.624913 0.624913 0.624913 Be\n0.250000 0.250000 0.250000 Nb\n",
"nsites": 6,
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"elements": [
"Ti",
"Be",
"Nb"
],
"chemical_system": "Be-Nb-Ti",
"density": 4.334014699540469,
"density_atomic": 0.0885637442538399,
"volume": 67.74781317739799,
"volume_molar": 6.799781118941225,
"formula_full": "Ti1 Be4 Nb1",
"formula_reduced": "TiBe4Nb",
"formula_anonymous": "ABC4",
"energy": -33.96266898,
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"updated_at": "2021-11-28T01:35:10.184000Z",
"spacegroup": 216
},
{
"id": "mp-759082",
"created_at": "2022-09-04T14:47:06.759002Z",
"structure_string": "Li6 V3 Cr3 P6 O24 F6\n1.0\n5.214606 0.000000 0.000000\n-2.320525 6.970146 0.000000\n-0.632170 -1.274175 14.911212\nLi V Cr P O F\n6 3 3 6 24 6\ndirect\n0.934660 0.015530 0.204944 Li\n0.731871 0.650362 0.461032 Li\n0.397435 0.315600 0.128117 Li\n0.602565 0.684400 0.871883 Li\n0.268129 0.349638 0.538968 Li\n0.065340 0.984470 0.795056 Li\n0.000000 0.500000 0.000000 V\n0.667167 0.666943 0.666345 V\n0.332833 0.333057 0.333655 V\n0.000000 0.000000 0.000000 Cr\n0.666853 0.166477 0.666682 Cr\n0.333147 0.833523 0.333318 Cr\n0.891392 0.452700 0.214102 P\n0.774338 0.213345 0.453521 P\n0.557386 0.117643 0.880375 P\n0.442614 0.882357 0.119625 P\n0.225662 0.786655 0.546479 P\n0.108608 0.547300 0.785898 P\n0.990237 0.346011 0.737649 O\n0.862286 0.210026 0.553503 O\n0.763793 0.001801 0.888684 O\n0.655721 0.012314 0.404541 O\n0.805119 0.458717 0.113894 O\n0.953592 0.670394 0.584036 O\n0.907175 0.666947 0.778200 O\n0.619261 0.336185 0.250984 O\n0.675920 0.320949 0.928989 O\n0.573597 0.333717 0.445015 O\n0.472906 0.122622 0.780390 O\n0.713832 0.998665 0.082517 O\n0.286168 0.001335 0.917483 O\n0.527094 0.877378 0.219610 O\n0.426403 0.666283 0.554985 O\n0.324080 0.679051 0.071011 O\n0.380739 0.663815 0.749016 O\n0.092825 0.333053 0.221800 O\n0.046408 0.329606 0.415964 O\n0.194881 0.541283 0.886106 O\n0.344279 0.987686 0.595459 O\n0.236207 0.998199 0.111316 O\n0.137714 0.789974 0.446497 O\n0.009763 0.653989 0.262351 O\n0.847247 0.717175 0.976249 F\n0.819632 0.958327 0.690482 F\n0.514677 0.375177 0.643039 F\n0.485323 0.624823 0.356961 F\n0.180368 0.041673 0.309518 F\n0.152753 0.282825 0.023751 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
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"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.168909298169975,
"density_atomic": 0.08856556905086005,
"volume": 541.971338460382,
"volume_molar": 6.799641016862545,
"formula_full": "Li6 V3 Cr3 P6 O24 F6",
"formula_reduced": "Li2VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -364.6624743800001,
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"energy_uncorrected": -334.30547438,
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"updated_at": "2021-11-28T01:37:57.702000Z",
"spacegroup": 2
},
{
"id": "mp-777293",
"created_at": "2022-09-04T14:45:30.126854Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n-9.105632 0.000000 0.000000\n4.532334 7.934920 0.000000\n-0.079001 -0.351588 -10.313917\nLi Mn B O\n6 12 12 36\ndirect\n0.279825 0.581467 0.327171 Li\n0.966020 0.896739 0.890258 Li\n0.271244 0.577037 0.837698 Li\n0.054444 0.094317 0.598779 Li\n0.639638 0.242615 0.322441 Li\n0.596271 0.219999 0.847597 Li\n0.734136 0.780841 0.121855 Mn\n0.638442 0.903477 0.865013 Mn\n0.257291 0.910071 0.378366 Mn\n0.392360 0.463158 0.617694 Mn\n0.062081 0.744476 0.624130 Mn\n0.031262 0.422677 0.121246 Mn\n0.924243 0.546249 0.876720 Mn\n0.617531 0.583080 0.367676 Mn\n0.949560 0.192538 0.360955 Mn\n0.704659 0.110091 0.608884 Mn\n0.390490 0.104751 0.116918 Mn\n0.286754 0.242688 0.873512 Mn\n0.739277 0.789447 0.621685 B\n0.593983 0.896734 0.367325 B\n0.283701 0.889284 0.859355 B\n0.064975 0.781185 0.119637 B\n0.392059 0.445641 0.131022 B\n0.942089 0.543921 0.368813 B\n0.040071 0.428630 0.628660 B\n0.601913 0.553418 0.870885 B\n0.946086 0.221282 0.879664 B\n0.730601 0.106094 0.111644 B\n0.293999 0.226997 0.383948 B\n0.366139 0.110534 0.638663 B\n0.657648 0.944453 0.052036 O\n0.691135 0.821664 0.324999 O\n0.655842 0.871772 0.678387 O\n0.697068 0.725908 0.901337 O\n0.423985 0.811064 0.375546 O\n0.267053 0.957629 0.568151 O\n0.380886 0.816762 0.858859 O\n0.213644 0.868377 0.194132 O\n0.431633 0.488420 0.832711 O\n0.112449 0.800321 0.813049 O\n0.979471 0.857458 0.079524 O\n0.283898 0.502540 0.153635 O\n0.376029 0.399866 0.413067 O\n0.907576 0.854623 0.632896 O\n0.052817 0.698428 0.434185 O\n0.208639 0.521785 0.652063 O\n0.013442 0.617663 0.075010 O\n0.022458 0.458779 0.313316 O\n0.940182 0.504610 0.661938 O\n0.032483 0.391816 0.925750 O\n0.632780 0.637555 0.553865 O\n0.125976 0.125556 0.403019 O\n0.774515 0.482409 0.361984 O\n0.961496 0.264994 0.577503 O\n0.670476 0.452853 0.878513 O\n0.027579 0.131428 0.867299 O\n0.559442 0.527974 0.182039 O\n0.902032 0.179009 0.150046 O\n0.775119 0.154752 0.845202 O\n0.641876 0.185594 0.136522 O\n0.689374 0.069109 0.402938 O\n0.529772 0.170509 0.664464 O\n0.347118 0.297329 0.056157 O\n0.391532 0.153849 0.340420 O\n0.281426 0.197161 0.682588 O\n0.343495 0.054296 0.908774 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.134349537205603,
"density_atomic": 0.08856612760157416,
"volume": 745.2058906415022,
"volume_molar": 6.799598134279232,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
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"energy": -539.98870386,
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"updated_at": "2021-11-28T01:37:01.597000Z",
"spacegroup": 1
},
{
"id": "mp-759601",
"created_at": "2022-09-04T14:41:47.985229Z",
"structure_string": "Mn4 O4 F4\n1.0\n4.646776 0.000013 0.000000\n0.000013 4.646776 -0.000001\n0.000000 -0.000001 6.274925\nMn O F\n4 4 4\ndirect\n0.971798 0.971799 0.000000 Mn\n0.028205 0.028207 0.500000 Mn\n0.528209 0.471790 0.249999 Mn\n0.471792 0.528206 0.750000 Mn\n0.175990 0.824009 0.750000 O\n0.324009 0.324009 0.500000 O\n0.675990 0.675990 0.000000 O\n0.824009 0.175990 0.250000 O\n0.224799 0.775200 0.250000 F\n0.275200 0.275200 0.000000 F\n0.724799 0.724799 0.500000 F\n0.775200 0.224800 0.750000 F\n",
"nsites": 12,
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"elements": [
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"O",
"F"
],
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"density": 4.408896554422941,
"density_atomic": 0.08856644882187059,
"volume": 135.49148870284975,
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"formula_full": "Mn4 O4 F4",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -92.38276081,
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"updated_at": "2021-11-28T01:35:25.768000Z",
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},
{
"id": "mp-1224932",
"created_at": "2022-09-04T14:41:58.419235Z",
"structure_string": "Ga2 Fe6 C1\n1.0\n3.776892 0.000000 0.000000\n0.000000 3.776892 0.000000\n0.000000 0.000000 7.123494\nGa Fe C\n2 6 1\ndirect\n0.000000 0.000000 0.747284 Ga\n0.000000 0.000000 0.252716 Ga\n0.500000 0.500000 0.730317 Fe\n0.500000 0.500000 0.269683 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 C\n",
"nsites": 9,
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"formula_full": "Ga2 Fe6 C1",
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{
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