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{
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{
"id": "mp-1216767",
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"structure_string": "Ti1 V1 N2\n1.0\n4.893749 -1.482818 0.000000\n4.893749 1.482818 0.000000\n4.444451 0.000000 2.528712\nTi V N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 V\n0.248896 0.248896 0.248896 N\n0.751104 0.751104 0.751104 N\n",
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{
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"spacegroup": 2
},
{
"id": "mp-1354131",
"created_at": "2022-09-04T14:45:37.458569Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.342741 0.000000 0.000000\n-0.063779 9.018081 0.000000\n-2.503324 -4.510064 10.095116\nLi Fe B O\n2 8 8 24\ndirect\n0.835118 0.833274 0.355077 Li\n0.404377 0.943295 0.095197 Li\n0.594681 0.733232 0.864215 Fe\n0.911047 0.771864 0.115962 Fe\n0.149875 0.858460 0.615952 Fe\n0.345634 0.638077 0.374499 Fe\n0.651739 0.351421 0.627171 Fe\n0.854295 0.165849 0.370182 Fe\n0.090365 0.229945 0.875181 Fe\n0.402042 0.272431 0.130990 Fe\n0.347744 0.976538 0.366863 B\n0.107119 0.897348 0.869324 B\n0.864717 0.493375 0.378041 B\n0.595663 0.389895 0.875588 B\n0.141642 0.518974 0.622511 B\n0.403100 0.608831 0.120870 B\n0.652091 0.017193 0.621232 B\n0.886617 0.107698 0.125304 B\n0.882953 0.849121 0.908186 O\n0.527808 0.873786 0.659748 O\n0.780156 0.965170 0.138900 O\n0.466250 0.843779 0.361788 O\n0.121697 0.961762 0.412204 O\n0.220890 0.810796 0.814081 O\n0.681013 0.535207 0.860442 O\n0.966418 0.646458 0.335465 O\n0.310842 0.708202 0.175618 O\n0.357284 0.513226 0.573327 O\n0.037594 0.661044 0.612412 O\n0.596184 0.666266 0.056164 O\n0.382691 0.336290 0.929886 O\n0.648157 0.484103 0.432125 O\n0.713022 0.287266 0.832663 O\n0.031792 0.372553 0.678777 O\n0.297473 0.468740 0.131102 O\n0.776078 0.221557 0.156236 O\n0.868864 0.016655 0.573538 O\n0.562167 0.151580 0.630648 O\n0.973563 0.367696 0.369452 O\n0.220519 0.022963 0.894867 O\n0.452695 0.123915 0.323043 O\n0.119177 0.138655 0.081238 O\n",
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],
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"density": 3.17879948161194,
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"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
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"updated_at": "2021-11-28T01:37:01.438000Z",
"spacegroup": 1
},
{
"id": "mp-726297",
"created_at": "2022-09-04T14:45:37.491720Z",
"structure_string": "Br4 N4 O4\n1.0\n5.667213 0.000000 0.000000\n0.000000 6.778192 0.000000\n0.000000 3.269227 7.372682\nBr N O\n4 4 4\ndirect\n0.657326 0.248408 0.706506 Br\n0.157326 0.751592 0.793494 Br\n0.342674 0.751592 0.293494 Br\n0.842674 0.248408 0.206506 Br\n0.152593 0.316747 0.370974 N\n0.652593 0.683253 0.129026 N\n0.847407 0.683253 0.629026 N\n0.347407 0.316747 0.870974 N\n0.316532 0.212806 0.383221 O\n0.816532 0.787194 0.116779 O\n0.683468 0.787194 0.616779 O\n0.183468 0.212806 0.883221 O\n",
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"elements": [
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],
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"density": 2.577732144558139,
"density_atomic": 0.04237135391962256,
"volume": 283.2102090191338,
"volume_molar": 14.212764528185376,
"formula_full": "Br4 N4 O4",
"formula_reduced": "BrNO",
"formula_anonymous": "ABC",
"energy": -62.89112136,
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"spacegroup": 14
},
{
"id": "mp-1185681",
"created_at": "2022-09-04T14:45:37.505381Z",
"structure_string": "Mg16 Al12 Ir1\n1.0\n7.580242 -4.376455 3.094621\n-0.093931 8.481755 2.941232\n-7.392381 -4.159532 2.941232\nMg Al Ir\n16 12 1\ndirect\n0.984476 0.000001 0.999999 Mg\n0.318401 0.588926 0.000000 Mg\n0.002975 0.356067 0.000000 Mg\n0.562864 0.248048 0.000000 Mg\n0.562864 0.000000 0.248048 Mg\n0.681235 0.671012 0.272573 Mg\n0.010224 0.601562 0.328989 Mg\n0.002975 0.000001 0.356067 Mg\n0.408662 0.727427 0.398439 Mg\n0.729476 0.411075 0.411075 Mg\n0.318401 0.000000 0.588926 Mg\n0.010224 0.328989 0.601562 Mg\n0.646905 0.643933 0.643933 Mg\n0.681235 0.272573 0.671011 Mg\n0.408662 0.398439 0.727428 Mg\n0.314817 0.751952 0.751952 Mg\n0.654362 0.808053 0.000000 Al\n0.811885 0.607473 0.000001 Al\n0.183381 0.817954 0.178389 Al\n0.365429 0.360435 0.182045 Al\n0.846308 0.191947 0.191947 Al\n0.365429 0.182045 0.360435 Al\n0.204412 0.392528 0.392528 Al\n0.811885 0.000000 0.607473 Al\n0.004993 0.821610 0.639565 Al\n0.654362 0.000000 0.808053 Al\n0.183382 0.178388 0.817954 Al\n0.004992 0.639565 0.821611 Al\n0.264793 0.000001 0.000000 Ir\n",
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"elements": [
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"density": 2.6313498923727776,
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"volume": 571.0305046876309,
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"formula_full": "Mg16 Al12 Ir1",
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"updated_at": "2021-11-28T01:37:07.286000Z",
"spacegroup": 160
},
{
"id": "mp-1221612",
"created_at": "2022-09-04T14:45:37.689612Z",
"structure_string": "Na2 Eu2 Ti2 O9\n1.0\n-1.828798 1.848742 15.007277\n1.828798 -1.848742 15.007277\n1.828798 1.848742 -15.007277\nNa Eu Ti O\n2 2 2 9\ndirect\n0.948499 0.999340 0.050840 Na\n0.051501 0.102341 0.050840 Na\n0.797461 0.803079 0.005618 Eu\n0.202539 0.208158 0.005618 Eu\n0.627439 0.634694 0.007255 Ti\n0.372561 0.379816 0.007255 Ti\n0.569035 0.572029 0.002995 O\n0.430965 0.433960 0.002995 O\n0.721445 0.726434 0.004989 O\n0.278555 0.283544 0.004989 O\n0.146727 0.651860 0.505133 O\n0.648191 0.154600 0.506409 O\n0.853273 0.358406 0.505133 O\n0.351809 0.858218 0.506409 O\n0.000000 0.553521 0.553521 O\n",
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"density": 4.82424388514891,
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"formula_full": "Na2 Eu2 Ti2 O9",
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{
"id": "mp-644841",
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"structure_string": "K8 Pd4 N16 O32\n1.0\n13.437080 0.000000 0.000000\n0.000000 8.044128 0.000000\n0.000000 0.556374 8.934403\nK Pd N O\n8 4 16 32\ndirect\n0.658839 0.925694 0.819973 K\n0.324140 0.854047 0.665747 K\n0.158839 0.574306 0.180027 K\n0.841161 0.425694 0.819973 K\n0.175860 0.354047 0.665747 K\n0.824140 0.645953 0.334253 K\n0.675860 0.145953 0.334253 K\n0.341161 0.074306 0.180027 K\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 Pd\n0.508333 0.758766 0.445130 N\n0.425421 0.722746 0.001596 N\n0.008333 0.741234 0.554870 N\n0.873368 0.101951 0.094670 N\n0.638397 0.509313 0.595924 N\n0.138397 0.990687 0.404076 N\n0.126632 0.898049 0.905330 N\n0.991667 0.258766 0.445130 N\n0.925421 0.777254 0.998404 N\n0.361603 0.490687 0.404076 N\n0.626632 0.601951 0.094670 N\n0.574579 0.277254 0.998404 N\n0.491667 0.241234 0.554870 N\n0.373368 0.398049 0.905330 N\n0.074579 0.222746 0.001596 N\n0.861603 0.009313 0.595924 N\n0.644236 0.254617 0.909858 O\n0.913398 0.336142 0.471195 O\n0.064015 0.332703 0.383090 O\n0.869260 0.254378 0.114164 O\n0.789838 0.943577 0.531040 O\n0.086602 0.663858 0.528805 O\n0.847401 0.078971 0.714516 O\n0.369260 0.245622 0.885836 O\n0.549658 0.163378 0.093947 O\n0.698132 0.508862 0.135969 O\n0.198132 0.991138 0.864031 O\n0.564015 0.167297 0.616910 O\n0.355764 0.745383 0.090142 O\n0.630740 0.754378 0.114164 O\n0.152599 0.921029 0.285484 O\n0.935985 0.667297 0.616910 O\n0.950342 0.663378 0.093947 O\n0.289838 0.556423 0.468960 O\n0.710162 0.443577 0.531040 O\n0.652599 0.578971 0.714516 O\n0.144236 0.245383 0.090142 O\n0.586602 0.836142 0.471195 O\n0.435985 0.832703 0.383090 O\n0.413398 0.163858 0.528805 O\n0.450342 0.836622 0.906053 O\n0.049658 0.336622 0.906053 O\n0.210162 0.056423 0.468960 O\n0.130740 0.745622 0.885836 O\n0.301868 0.491138 0.864031 O\n0.855764 0.754617 0.909858 O\n0.347401 0.421029 0.285484 O\n0.801868 0.008862 0.135969 O\n",
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"spacegroup": 14
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{
"id": "mp-7048",
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"structure_string": "Al4 O6\n1.0\n1.470475 5.962874 0.000000\n-1.470475 5.962874 0.000000\n0.000000 1.374654 5.501370\nAl O\n4 6\ndirect\n0.909879 0.909879 0.795611 Al\n0.090121 0.090121 0.204389 Al\n0.657850 0.657850 0.683223 Al\n0.342150 0.342150 0.316777 Al\n0.839794 0.839794 0.108953 O\n0.160206 0.160206 0.891047 O\n0.504979 0.504979 0.257442 O\n0.495021 0.495021 0.742558 O\n0.173605 0.173605 0.432588 O\n0.826395 0.826395 0.567412 O\n",
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"volume": 96.47485362122771,
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"formula_full": "Al4 O6",
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{
"id": "mp-1034906",
"created_at": "2022-09-04T14:45:37.841354Z",
"structure_string": "Na1 Ce1 Mg14 O16\n1.0\n8.728892 0.000000 0.000000\n0.000000 8.728892 -0.000000\n0.000000 0.000000 4.393209\nNa Ce Mg O\n1 1 14 16\ndirect\n0.500000 0.500000 -0.000000 Na\n-0.000000 0.000000 -0.000000 Ce\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n-0.000000 0.268750 0.500000 Mg\n-0.000000 0.731250 0.500000 Mg\n0.500000 0.256797 0.500000 Mg\n0.500000 0.743203 0.500000 Mg\n0.268750 -0.000000 0.500000 Mg\n0.256797 0.500000 0.500000 Mg\n0.731250 0.000000 0.500000 Mg\n0.743203 0.500000 0.500000 Mg\n0.262421 0.262421 0.000000 Mg\n0.262421 0.737579 -0.000000 Mg\n0.737579 0.262421 0.000000 Mg\n0.737579 0.737579 -0.000000 Mg\n0.263756 0.000000 -0.000000 O\n0.237172 0.500000 -0.000000 O\n0.736244 -0.000000 -0.000000 O\n0.762828 0.500000 -0.000000 O\n0.248393 0.248393 0.500000 O\n0.248393 0.751607 0.500000 O\n0.751607 0.248393 0.500000 O\n0.751607 0.751607 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.263756 -0.000000 O\n-0.000000 0.736244 -0.000000 O\n0.500000 0.237172 0.000000 O\n0.500000 0.762828 -0.000000 O\n",
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"formula_full": "Na1 Ce1 Mg14 O16",
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{
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"structure_string": "P4 Pb8 I4 O16\n1.0\n8.862932 0.000000 0.000000\n0.000000 8.713526 0.000000\n0.000000 3.410074 8.577604\nP Pb I O\n4 8 4 16\ndirect\n0.050990 0.732658 0.958436 P\n0.550990 0.767342 0.041564 P\n0.949010 0.267342 0.041564 P\n0.449010 0.232658 0.958436 P\n0.300378 0.454153 0.154959 Pb\n0.800378 0.045847 0.845041 Pb\n0.699622 0.545847 0.845041 Pb\n0.199622 0.954153 0.154959 Pb\n0.325702 0.970076 0.733649 Pb\n0.825702 0.529924 0.266351 Pb\n0.674298 0.029924 0.266351 Pb\n0.174298 0.470076 0.733649 Pb\n0.933646 0.753422 0.498822 I\n0.433646 0.746578 0.501178 I\n0.066354 0.246578 0.501178 I\n0.566354 0.253422 0.498822 I\n0.070307 0.643076 0.139267 O\n0.570307 0.856924 0.860733 O\n0.929693 0.356924 0.860733 O\n0.429693 0.143076 0.139267 O\n0.115593 0.276265 0.087006 O\n0.615593 0.223735 0.912994 O\n0.884407 0.723735 0.912994 O\n0.384407 0.776265 0.087006 O\n0.666139 0.845254 0.121848 O\n0.166139 0.654746 0.878152 O\n0.333861 0.154746 0.878152 O\n0.833861 0.345254 0.121848 O\n0.407522 0.419478 0.913594 O\n0.907522 0.080522 0.086406 O\n0.592478 0.580522 0.086406 O\n0.092478 0.919478 0.913594 O\n",
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}
]
}