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{
"id": "mp-1521050",
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"structure_string": "Sr1 Eu1 Hf1 Fe1 O6\n1.0\n-0.000000 -4.018222 -4.018222\n4.018222 0.000000 -4.018222\n4.018222 -4.018222 -0.000000\nSr Eu Hf Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Fe\n0.754224 0.245776 0.245776 O\n0.245776 0.754224 0.754224 O\n0.754224 0.245776 0.754224 O\n0.245776 0.754224 0.245776 O\n0.754224 0.754224 0.245776 O\n0.245776 0.245776 0.754224 O\n",
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{
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"formula_full": "Re1 Tc1 Pb2 O6",
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"spacegroup": 225
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{
"id": "mp-1094626",
"created_at": "2022-09-04T14:39:44.387747Z",
"structure_string": "Mg5 Ga1\n1.0\n1.562921 -8.214925 0.000000\n1.562921 8.214925 0.000000\n0.000000 0.000000 5.052877\nMg Ga\n5 1\ndirect\n0.000329 0.999671 0.500000 Mg\n0.331931 0.668069 0.500000 Mg\n0.667837 0.332163 0.500000 Mg\n0.113267 0.886733 0.000000 Mg\n0.442532 0.557468 0.000000 Mg\n0.777437 0.222563 0.000000 Ga\n",
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"density": 2.4475786040461616,
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"volume": 129.75059304903422,
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"formula_full": "Mg5 Ga1",
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"updated_at": "2021-11-28T01:34:24.476000Z",
"spacegroup": 38
},
{
"id": "mp-10033",
"created_at": "2022-09-04T14:44:30.452126Z",
"structure_string": "Nb2 S4\n1.0\n1.681377 -2.912230 0.000000\n1.681377 2.912230 0.000000\n0.000000 0.000000 13.248997\nNb S\n2 4\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.333333 0.666667 0.368238 S\n0.666667 0.333333 0.631762 S\n0.666667 0.333333 0.868238 S\n0.333333 0.666667 0.131762 S\n",
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"density": 4.019532989371366,
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"formula_full": "Nb2 S4",
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"spacegroup": 194
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{
"id": "mp-1079796",
"created_at": "2022-09-04T14:44:04.289939Z",
"structure_string": "Ti6 Pd2\n1.0\n5.062402 0.000000 0.000000\n0.000000 5.062402 0.000000\n0.000000 0.000000 5.062402\nTi Pd\n6 2\ndirect\n0.000000 0.500000 0.750000 Ti\n0.500000 0.250000 0.000000 Ti\n0.750000 0.000000 0.500000 Ti\n0.000000 0.500000 0.250000 Ti\n0.500000 0.750000 0.000000 Ti\n0.250000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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"density": 6.400084291337905,
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"volume": 129.73880313804727,
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"formula_full": "Ti6 Pd2",
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"spacegroup": 223
},
{
"id": "mp-642807",
"created_at": "2022-09-04T14:45:52.887136Z",
"structure_string": "Tb2 H4 Br2\n1.0\n10.512397 -1.892612 0.000000\n10.512397 1.892612 0.000000\n10.171658 0.000000 3.260343\nTb H Br\n2 4 2\ndirect\n0.885076 0.885076 0.885076 Tb\n0.114924 0.114924 0.114924 Tb\n0.813597 0.813597 0.813597 H\n0.186403 0.186403 0.186403 H\n0.546412 0.546412 0.546412 H\n0.453588 0.453588 0.453588 H\n0.719726 0.719726 0.719726 Br\n0.280274 0.280274 0.280274 Br\n",
"nsites": 8,
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],
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"density": 6.165389408855955,
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"volume": 129.734842975141,
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"formula_full": "Tb2 H4 Br2",
"formula_reduced": "TbH2Br",
"formula_anonymous": "ABC2",
"energy": -36.52200159,
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"updated_at": "2021-11-28T01:37:10.440000Z",
"spacegroup": 166
},
{
"id": "mp-757956",
"created_at": "2022-09-04T14:46:12.988808Z",
"structure_string": "Li1 P2 W1 O7\n1.0\n4.298906 3.375555 0.000000\n-4.298906 3.375555 0.000000\n0.000000 1.009182 4.470035\nLi P W O\n1 2 1 7\ndirect\n0.086730 0.913270 0.000000 Li\n0.583970 0.003717 0.414033 P\n0.996283 0.416030 0.585967 P\n0.458861 0.541139 0.000000 W\n0.410327 0.864751 0.712832 O\n0.450569 0.175902 0.247086 O\n0.689064 0.827488 0.221379 O\n0.172512 0.310936 0.778621 O\n0.135249 0.589673 0.287168 O\n0.839803 0.160197 0.500000 O\n0.824098 0.549431 0.752914 O\n",
"nsites": 11,
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"elements": [
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"W",
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],
"chemical_system": "Li-O-P-W",
"density": 4.668418362767375,
"density_atomic": 0.08479077959318218,
"volume": 129.7310869504552,
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"formula_full": "Li1 P2 W1 O7",
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"spacegroup": 5
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{
"id": "mp-1219980",
"created_at": "2022-09-04T14:44:23.334113Z",
"structure_string": "Pr2 Mn2 Ga2\n1.0\n-2.136530 3.231196 4.697986\n2.136530 -3.231196 4.697986\n2.136530 3.231196 -4.697986\nPr Mn Ga\n2 2 2\ndirect\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.368047 0.250000 0.118047 Ga\n0.631953 0.750000 0.881953 Ga\n",
"nsites": 6,
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],
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"density": 6.798482205642252,
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"volume": 129.73107219358235,
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"formula_full": "Pr2 Mn2 Ga2",
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{
"id": "mp-1205540",
"created_at": "2022-09-04T14:43:55.054575Z",
"structure_string": "Mg1 Re1 Pb2 O6\n1.0\n0.000000 4.017949 4.017949\n4.017949 0.000000 4.017949\n4.017949 4.017949 0.000000\nMg Re Pb O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.759188 0.240812 0.240812 O\n0.240812 0.759188 0.759188 O\n0.240812 0.759188 0.240812 O\n0.759188 0.240812 0.759188 O\n0.240812 0.240812 0.759188 O\n0.759188 0.759188 0.240812 O\n",
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{
"id": "mp-1223257",
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"structure_string": "La2 Cr1 Mo1 O6\n1.0\n-5.649721 0.000007 0.000003\n-0.000007 5.649727 -0.000005\n-2.824861 2.824870 -4.064302\nLa Cr Mo O\n2 1 1 6\ndirect\n0.249999 0.749999 0.500003 La\n0.750004 0.250003 0.500000 La\n0.000006 0.000007 0.999990 Cr\n0.500001 0.500002 0.999997 Mo\n0.757599 0.757595 0.484800 O\n0.242400 0.242404 0.515192 O\n0.312007 0.172387 0.000008 O\n0.687993 0.827607 0.000004 O\n0.827608 0.312007 0.000002 O\n0.172383 0.687988 0.000004 O\n",
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{
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"structure_string": "Yb3 Ti1\n1.0\n5.062260 0.000000 0.000000\n0.000000 5.062260 0.000000\n0.000000 0.000000 5.062260\nYb Ti\n3 1\ndirect\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Ti\n",
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{
"id": "mp-642660",
"created_at": "2022-09-04T14:43:25.038188Z",
"structure_string": "Mg4 Co2 H10\n1.0\n4.451435 0.000000 0.000000\n0.000000 4.451435 0.000000\n0.000000 0.000000 6.546652\nMg Co H\n4 2 10\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.743144 Co\n0.500000 0.000000 0.256856 Co\n0.000000 0.500000 0.503736 H\n0.500000 0.000000 0.496264 H\n0.241031 0.741031 0.774018 H\n0.758969 0.741031 0.774018 H\n0.241031 0.258969 0.774018 H\n0.758969 0.258969 0.774018 H\n0.258969 0.758969 0.225982 H\n0.741031 0.758969 0.225982 H\n0.258969 0.241031 0.225982 H\n0.741031 0.241031 0.225982 H\n",
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}
]
}