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{
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{
"id": "mp-1021416",
"created_at": "2022-09-04T14:39:36.608806Z",
"structure_string": "Ce2 Mg12 Ti2\n1.0\n5.207997 0.000000 0.000000\n0.000000 6.027675 0.000000\n0.000000 0.000000 11.898291\nCe Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.178024 Ce\n0.500000 0.000000 0.678024 Ce\n0.500000 0.248683 0.424976 Mg\n0.500000 0.751317 0.424976 Mg\n0.000000 0.756564 0.078127 Mg\n0.000000 0.243436 0.078127 Mg\n0.000000 0.000000 0.312110 Mg\n0.000000 0.500000 0.337461 Mg\n0.500000 0.748683 0.924976 Mg\n0.500000 0.251317 0.924976 Mg\n0.000000 0.256564 0.578127 Mg\n0.000000 0.743436 0.578127 Mg\n0.000000 0.500000 0.812110 Mg\n0.000000 0.000000 0.837461 Mg\n0.500000 0.000000 0.166195 Ti\n0.500000 0.500000 0.666195 Ti\n",
"nsites": 16,
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],
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"spacegroup": 38
},
{
"id": "mp-1225796",
"created_at": "2022-09-04T14:39:36.613237Z",
"structure_string": "Cu4 Se3\n1.0\n-1.887894 -3.269929 0.000000\n1.887894 -3.269929 0.000000\n0.000000 2.179952 9.627882\nCu Se\n4 3\ndirect\n0.368770 0.368770 0.106309 Cu\n0.893652 0.893652 0.680955 Cu\n0.131230 0.131230 0.393691 Cu\n0.606348 0.606348 0.819045 Cu\n0.981671 0.981671 0.945014 Se\n0.518329 0.518329 0.554986 Se\n0.750000 0.750000 0.250000 Se\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.85978510468999,
"density_atomic": 0.0588872612300013,
"volume": 118.87121006798851,
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"formula_full": "Cu4 Se3",
"formula_reduced": "Cu4Se3",
"formula_anonymous": "A3B4",
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"spacegroup": 166
},
{
"id": "mp-15994",
"created_at": "2022-09-04T14:39:36.616565Z",
"structure_string": "Hg8 P16 O48\n1.0\n7.311529 0.000000 0.000000\n0.000000 9.989835 0.000000\n0.000000 0.000000 14.002874\nHg P O\n8 16 48\ndirect\n0.541082 0.995926 0.293882 Hg\n0.041082 0.504074 0.706118 Hg\n0.458918 0.495926 0.206118 Hg\n0.958918 0.004074 0.793882 Hg\n0.458918 0.004074 0.706118 Hg\n0.958918 0.495926 0.293882 Hg\n0.541082 0.504074 0.793882 Hg\n0.041082 0.995926 0.206118 Hg\n0.074941 0.297879 0.097780 P\n0.574941 0.202121 0.902220 P\n0.925059 0.797879 0.402220 P\n0.425059 0.702121 0.597780 P\n0.925059 0.702121 0.902220 P\n0.425059 0.797879 0.097780 P\n0.074941 0.202121 0.597780 P\n0.574941 0.297879 0.402220 P\n0.680989 0.214636 0.103263 P\n0.180989 0.285364 0.896737 P\n0.319011 0.714636 0.396737 P\n0.819011 0.785364 0.603263 P\n0.319011 0.785364 0.896737 P\n0.819011 0.714636 0.103263 P\n0.680989 0.285364 0.603263 P\n0.180989 0.214636 0.396737 P\n0.651386 0.141582 0.000908 O\n0.151386 0.358418 0.999092 O\n0.348614 0.641582 0.499092 O\n0.848614 0.858418 0.500908 O\n0.348614 0.858418 0.999092 O\n0.848614 0.641582 0.000908 O\n0.651386 0.358418 0.500908 O\n0.151386 0.141582 0.499092 O\n0.856038 0.310406 0.085946 O\n0.356038 0.189594 0.914054 O\n0.143962 0.810406 0.414054 O\n0.643962 0.689594 0.585946 O\n0.143962 0.689594 0.914054 O\n0.643962 0.810406 0.085946 O\n0.856038 0.189594 0.585946 O\n0.356038 0.310406 0.414054 O\n0.133808 0.153947 0.105025 O\n0.130605 0.397386 0.174273 O\n0.633808 0.346053 0.894975 O\n0.366192 0.846053 0.605025 O\n0.866192 0.846053 0.894975 O\n0.366192 0.653947 0.105025 O\n0.133808 0.346053 0.605025 O\n0.633808 0.153947 0.394975 O\n0.019015 0.302132 0.377516 O\n0.519015 0.197868 0.622484 O\n0.980985 0.802132 0.122484 O\n0.480985 0.697868 0.877516 O\n0.980985 0.697868 0.622484 O\n0.480985 0.802132 0.377516 O\n0.019015 0.197868 0.877516 O\n0.519015 0.302132 0.122484 O\n0.230867 0.105241 0.326804 O\n0.730868 0.394759 0.673196 O\n0.769132 0.605241 0.173196 O\n0.269132 0.894759 0.826804 O\n0.769132 0.894759 0.673196 O\n0.269132 0.605241 0.326804 O\n0.230867 0.394759 0.826804 O\n0.730868 0.105241 0.173196 O\n0.630605 0.397386 0.325727 O\n0.130605 0.102614 0.674273 O\n0.369395 0.897386 0.174273 O\n0.869395 0.602614 0.825727 O\n0.369395 0.602614 0.674273 O\n0.869395 0.897386 0.325727 O\n0.630605 0.102614 0.825727 O\n0.866192 0.653947 0.394975 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Hg-O-P",
"density": 4.656779085263604,
"density_atomic": 0.07039613142558727,
"volume": 1022.7834760509263,
"volume_molar": 8.554647305251066,
"formula_full": "Hg8 P16 O48",
"formula_reduced": "Hg(PO3)2",
"formula_anonymous": "AB2C6",
"energy": -484.92697199,
"energy_per_atom": -6.7350968331944445,
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"updated_at": "2021-11-28T01:34:33.380000Z",
"spacegroup": 61
},
{
"id": "mp-1016334",
"created_at": "2022-09-04T14:39:36.636071Z",
"structure_string": "Sr1 Mg6 B1\n1.0\n2.940377 -7.015284 0.000000\n2.940377 7.015284 0.000000\n0.000000 0.000000 4.665520\nSr Mg B\n1 6 1\ndirect\n0.798990 0.201010 0.500000 Sr\n0.301240 0.191594 0.500000 Mg\n0.808406 0.698760 0.500000 Mg\n0.186593 0.348400 0.000000 Mg\n0.651600 0.813407 0.000000 Mg\n0.632252 0.367748 0.000000 Mg\n0.203394 0.796606 0.000000 Mg\n0.417524 0.582476 0.500000 B\n",
"nsites": 8,
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"elements": [
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"Mg",
"B"
],
"chemical_system": "B-Mg-Sr",
"density": 2.1072928946559437,
"density_atomic": 0.041563456920430134,
"volume": 192.47677148980537,
"volume_molar": 14.489027636774535,
"formula_full": "Sr1 Mg6 B1",
"formula_reduced": "SrMg6B",
"formula_anonymous": "ABC6",
"energy": -15.70015975,
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"updated_at": "2021-11-28T01:34:31.939000Z",
"spacegroup": 38
},
{
"id": "mp-1079862",
"created_at": "2022-09-04T14:39:36.638212Z",
"structure_string": "Sr2 Tl4 Pd2\n1.0\n2.273541 -5.563091 0.000000\n2.273541 5.563091 0.000000\n0.000000 0.000000 8.457131\nSr Tl Pd\n2 4 2\ndirect\n0.565127 0.434873 0.750000 Sr\n0.434873 0.565127 0.250000 Sr\n0.852345 0.147655 0.949124 Tl\n0.147655 0.852345 0.050876 Tl\n0.852345 0.147655 0.550876 Tl\n0.147655 0.852345 0.449124 Tl\n0.719240 0.280760 0.250000 Pd\n0.280760 0.719240 0.750000 Pd\n",
"nsites": 8,
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"elements": [
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"Tl",
"Pd"
],
"chemical_system": "Pd-Sr-Tl",
"density": 9.358044019072027,
"density_atomic": 0.0373953824265382,
"volume": 213.93015610191162,
"volume_molar": 16.103968910681058,
"formula_full": "Sr2 Tl4 Pd2",
"formula_reduced": "SrTl2Pd",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:24.132000Z",
"spacegroup": 63
},
{
"id": "mp-1047680",
"created_at": "2022-09-04T14:39:36.630348Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n1.467996 -4.835338 0.000000\n1.467996 4.835338 0.000000\n0.000000 0.000000 9.940854\nZn Cr O\n2 4 8\ndirect\n0.608027 0.391973 0.750000 Zn\n0.391973 0.608027 0.250000 Zn\n0.132893 0.867107 0.070701 Cr\n0.867107 0.132893 0.929299 Cr\n0.132893 0.867107 0.429299 Cr\n0.867107 0.132893 0.570701 Cr\n0.768675 0.231325 0.388943 O\n0.231325 0.768675 0.611057 O\n0.231325 0.768675 0.888943 O\n0.768675 0.231325 0.111057 O\n0.037201 0.962799 0.250000 O\n0.962799 0.037201 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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],
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"density": 5.492528398978024,
"density_atomic": 0.09920250408683166,
"volume": 141.12546985452948,
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"formula_full": "Zn2 Cr4 O8",
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"spacegroup": 63
},
{
"id": "mp-1518257",
"created_at": "2022-09-04T14:39:36.632569Z",
"structure_string": "Eu1 Zr1 V1 Sn1 O6\n1.0\n-0.000000 -4.044755 -4.044755\n4.044755 0.000000 -4.044755\n4.044755 -4.044755 0.000000\nEu Zr V Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.250000 0.250000 0.250000 Sn\n0.741292 0.258708 0.258708 O\n0.258708 0.741292 0.741292 O\n0.741292 0.258708 0.741292 O\n0.258708 0.741292 0.258708 O\n0.741292 0.741292 0.258708 O\n0.258708 0.258708 0.741292 O\n",
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"volume": 132.34473153002736,
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"formula_full": "Eu1 Zr1 V1 Sn1 O6",
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"spacegroup": 216
},
{
"id": "mp-1203975",
"created_at": "2022-09-04T14:39:36.644449Z",
"structure_string": "Y4 V20 H96 O104\n1.0\n-9.410235 -0.023949 1.369648\n0.076789 -9.809882 1.600141\n-0.041069 -0.153437 24.005167\nY V H O\n4 20 96 104\ndirect\n0.932151 0.024483 0.876474 Y\n0.067849 0.975517 0.123526 Y\n0.376802 0.493399 0.620115 Y\n0.623198 0.506601 0.379885 Y\n0.482666 0.281852 0.946162 V\n0.517334 0.718148 0.053838 V\n0.607695 0.276321 0.061878 V\n0.392305 0.723679 0.938122 V\n0.220632 0.465002 0.923493 V\n0.779368 0.534998 0.076507 V\n0.340142 0.463212 0.038048 V\n0.659858 0.536788 0.961952 V\n0.474829 0.460954 0.150038 V\n0.525171 0.539046 0.849962 V\n0.936348 0.194106 0.568590 V\n0.063652 0.805894 0.431410 V\n0.149375 0.235131 0.455302 V\n0.850625 0.764869 0.544698 V\n0.659065 0.016346 0.576850 V\n0.340934 0.983654 0.423150 V\n0.872236 0.053401 0.462456 V\n0.127764 0.946599 0.537544 V\n0.098474 0.095826 0.351307 V\n0.901526 0.904174 0.648693 V\n0.079960 0.258986 0.051670 H\n0.920040 0.741014 0.948330 H\n0.918289 0.246323 0.076320 H\n0.081711 0.753677 0.923680 H\n0.273440 0.193664 0.153143 H\n0.726560 0.806336 0.846857 H\n0.160616 0.148767 0.208462 H\n0.839384 0.851233 0.791538 H\n0.886627 0.154020 0.198619 H\n0.113373 0.845980 0.801381 H\n0.869256 0.000592 0.231070 H\n0.130744 0.999408 0.768930 H\n0.793695 0.249554 0.946983 H\n0.206305 0.750446 0.053017 H\n0.951200 0.286307 0.920564 H\n0.048800 0.713693 0.079436 H\n0.650970 0.092248 0.829740 H\n0.349030 0.907752 0.170260 H\n0.695498 0.229554 0.845722 H\n0.304502 0.770446 0.154278 H\n0.142034 0.229448 0.806969 H\n0.857966 0.770552 0.193031 H\n0.995316 0.311157 0.810912 H\n0.004684 0.688843 0.189088 H\n0.344187 0.986607 0.049189 H\n0.655813 0.013393 0.950811 H\n0.312536 0.142519 0.048110 H\n0.687464 0.857481 0.951890 H\n0.181493 0.147972 0.923880 H\n0.818507 0.852028 0.076120 H\n0.207385 0.991143 0.928926 H\n0.792615 0.008857 0.071074 H\n0.563174 0.306332 0.693362 H\n0.436826 0.693668 0.306638 H\n0.406930 0.303590 0.729487 H\n0.593070 0.696410 0.270513 H\n0.401398 0.208631 0.586434 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