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{
"id": "mp-17314",
"created_at": "2022-09-04T14:48:31.585242Z",
"structure_string": "Li2 Mo6 P6 O32\n1.0\n6.465724 0.000000 0.000000\n1.238587 7.834031 0.000000\n2.668151 1.891183 12.281792\nLi Mo P O\n2 6 6 32\ndirect\n0.580679 0.350060 0.318948 Li\n0.419321 0.649940 0.681052 Li\n0.961961 0.798677 0.847878 Mo\n0.038039 0.201323 0.152122 Mo\n0.601962 0.249724 0.834480 Mo\n0.398038 0.750276 0.165520 Mo\n0.792949 0.787703 0.472933 Mo\n0.207051 0.212297 0.527067 Mo\n0.945588 0.509329 0.687452 P\n0.054412 0.490671 0.312548 P\n0.692666 0.159907 0.566853 P\n0.307334 0.840093 0.433147 P\n0.439949 0.844487 0.889509 P\n0.560051 0.155513 0.110491 P\n0.624878 0.214155 0.679757 O\n0.375122 0.785845 0.320243 O\n0.857325 0.382828 0.788798 O\n0.142675 0.617172 0.211202 O\n0.434269 0.040368 0.882597 O\n0.565731 0.959632 0.117403 O\n0.628476 0.241722 0.992850 O\n0.371524 0.758278 0.007150 O\n0.409287 0.423146 0.825804 O\n0.590713 0.576854 0.174196 O\n0.664135 0.760981 0.837715 O\n0.335865 0.239019 0.162285 O\n0.207066 0.052865 0.636684 O\n0.792934 0.947135 0.363316 O\n0.903995 0.225988 0.507144 O\n0.096005 0.774012 0.492856 O\n0.528534 0.248946 0.493587 O\n0.471466 0.751054 0.506413 O\n0.292226 0.038501 0.417158 O\n0.707774 0.961499 0.582842 O\n0.132060 0.418699 0.612198 O\n0.867940 0.581301 0.387802 O\n0.235082 0.397985 0.372189 O\n0.764918 0.602015 0.627811 O\n0.060715 0.285752 0.018129 O\n0.939285 0.714248 0.981871 O\n0.949101 0.355976 0.268915 O\n0.050899 0.644024 0.731085 O\n0.715897 0.195646 0.179827 O\n0.284103 0.804354 0.820173 O\n0.122446 0.978286 0.158091 O\n0.877554 0.021714 0.841909 O\n",
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],
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"formula_full": "Li2 Mo6 P6 O32",
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},
{
"id": "mp-1227320",
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"structure_string": "Ca2 Ga1 Ag1\n1.0\n2.040304 -5.783044 0.000000\n2.040304 5.783044 0.000000\n0.000000 0.000000 4.565803\nCa Ga Ag\n2 1 1\ndirect\n0.355613 0.644387 0.000000 Ca\n0.646661 0.353339 0.500000 Ca\n0.931546 0.068454 0.500000 Ga\n0.066180 0.933820 0.000000 Ag\n",
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"elements": [
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"density": 3.972322599933102,
"density_atomic": 0.0371245714392912,
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"formula_full": "Ca2 Ga1 Ag1",
"formula_reduced": "Ca2GaAg",
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"updated_at": "2021-11-28T01:40:00.121000Z",
"spacegroup": 38
},
{
"id": "mp-1217450",
"created_at": "2022-09-04T14:48:31.594870Z",
"structure_string": "Ti4 In6 Fe2 O20\n1.0\n10.225950 0.000000 0.000000\n0.000000 5.975068 0.000000\n0.000000 1.982331 6.196755\nTi In Fe O\n4 6 2 20\ndirect\n0.155210 0.302898 0.490889 Ti\n0.655210 0.697102 0.509111 Ti\n0.501367 0.255927 0.500229 Ti\n0.001367 0.744073 0.499771 Ti\n0.998356 0.249985 0.997836 In\n0.498356 0.750015 0.002164 In\n0.667730 0.228727 0.002196 In\n0.167730 0.771273 0.997804 In\n0.333396 0.269634 0.996842 In\n0.833396 0.730366 0.003158 In\n0.844350 0.192766 0.505620 Fe\n0.344350 0.807234 0.494380 Fe\n0.541337 0.943629 0.498361 O\n0.041337 0.056371 0.501639 O\n0.462355 0.554714 0.500908 O\n0.962355 0.445286 0.499092 O\n0.333149 0.890622 0.166675 O\n0.833149 0.109378 0.833325 O\n0.665701 0.612079 0.828693 O\n0.165701 0.387921 0.171307 O\n0.815770 0.857830 0.501428 O\n0.315770 0.142170 0.498572 O\n0.180499 0.627032 0.497221 O\n0.680499 0.372968 0.502779 O\n0.001038 0.863248 0.169547 O\n0.501038 0.136752 0.830453 O\n0.000860 0.639779 0.831752 O\n0.500860 0.360221 0.168248 O\n0.665934 0.829945 0.172176 O\n0.165934 0.170055 0.827824 O\n0.332949 0.665123 0.831119 O\n0.832949 0.334877 0.168881 O\n",
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"formula_full": "Ti4 In6 Fe2 O20",
"formula_reduced": "Ti2In3FeO10",
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{
"id": "mp-1096173",
"created_at": "2022-09-04T14:48:31.666173Z",
"structure_string": "Mn1 In1 Pt2\n1.0\n-4.906643 5.619476 7.948405\n4.906643 -5.619476 7.948405\n4.906643 5.619476 -7.948405\nMn In Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 In\n0.000000 0.241534 0.241534 Pt\n0.000000 0.758466 0.758466 Pt\n",
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"density_atomic": 0.004562887181467215,
"volume": 876.6379357891079,
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"formula_full": "Mn1 In1 Pt2",
"formula_reduced": "MnInPt2",
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"energy": -17.06841394,
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"updated_at": "2021-11-28T01:40:02.181000Z",
"spacegroup": 71
},
{
"id": "mp-1213771",
"created_at": "2022-09-04T14:48:31.646977Z",
"structure_string": "Co6 Re8 B8\n1.0\n5.313924 0.000000 0.000000\n0.000000 5.313924 0.000000\n0.000000 0.000000 7.953877\nCo Re B\n6 8 8\ndirect\n0.161760 0.661760 0.500000 Co\n0.838240 0.338240 0.500000 Co\n0.338240 0.161760 0.500000 Co\n0.661760 0.838240 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.674381 0.174381 0.223277 Re\n0.325619 0.825619 0.776723 Re\n0.325619 0.825619 0.223277 Re\n0.825619 0.674381 0.223277 Re\n0.825619 0.674381 0.776723 Re\n0.674381 0.174381 0.776723 Re\n0.174381 0.325619 0.776723 Re\n0.174381 0.325619 0.223277 Re\n0.122452 0.622452 0.000000 B\n0.877548 0.377548 0.000000 B\n0.377548 0.122452 0.000000 B\n0.622452 0.877548 0.000000 B\n0.000000 0.000000 0.375201 B\n0.000000 0.000000 0.624799 B\n0.500000 0.500000 0.624799 B\n0.500000 0.500000 0.375201 B\n",
"nsites": 22,
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"elements": [
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],
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"density": 14.26721026017166,
"density_atomic": 0.09795196043197599,
"volume": 224.59989471347217,
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"formula_full": "Co6 Re8 B8",
"formula_reduced": "Co3(ReB)4",
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"energy": -200.95033522,
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"updated_at": "2021-11-28T01:39:55.610000Z",
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},
{
"id": "mp-1026468",
"created_at": "2022-09-04T14:48:31.665906Z",
"structure_string": "Mg14 Cd1 Mo1\n1.0\n6.304282 0.000000 0.000000\n-3.152141 5.459668 0.000000\n-0.000000 -0.000000 9.962351\nMg Cd Mo\n14 1 1\ndirect\n0.167634 0.833816 0.125000 Mg\n0.166941 0.833470 0.625000 Mg\n0.666184 0.332366 0.125000 Mg\n0.666530 0.333059 0.625000 Mg\n0.666184 0.833816 0.125000 Mg\n0.666530 0.833470 0.625000 Mg\n0.326882 0.173118 0.367863 Mg\n0.326882 0.173118 0.882137 Mg\n0.326882 0.653766 0.367863 Mg\n0.326882 0.653766 0.882137 Mg\n0.846234 0.173118 0.367863 Mg\n0.846234 0.173118 0.882137 Mg\n0.833333 0.666667 0.374086 Mg\n0.833333 0.666667 0.875914 Mg\n0.166667 0.333333 0.625000 Cd\n0.166667 0.333333 0.125000 Mo\n",
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"elements": [
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],
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"density": 2.656793622334216,
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"volume": 342.89701525885283,
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"formula_full": "Mg14 Cd1 Mo1",
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"spacegroup": 187
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{
"id": "mp-29246",
"created_at": "2022-09-04T14:48:31.691371Z",
"structure_string": "Cd4 P6 Cl2\n1.0\n4.573614 4.061072 0.000000\n-4.573614 4.061072 0.000000\n0.000000 1.391313 7.539951\nCd P Cl\n4 6 2\ndirect\n0.667332 0.359880 0.567232 Cd\n0.359880 0.667332 0.067232 Cd\n0.149275 0.842131 0.499517 Cd\n0.842131 0.149275 0.999517 Cd\n0.949648 0.559931 0.032866 P\n0.559931 0.949648 0.532866 P\n0.684933 0.594472 0.247252 P\n0.594472 0.684933 0.747252 P\n0.824454 0.914811 0.318496 P\n0.914811 0.824454 0.818496 P\n0.119459 0.391672 0.526637 Cl\n0.391672 0.119459 0.026637 Cl\n",
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{
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"structure_string": "Cs1 Sb1 P2 O8\n1.0\n2.457177 -4.255956 0.000000\n2.457177 4.255956 0.000000\n0.000000 0.000000 9.387083\nCs Sb P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Sb\n0.333333 0.666667 0.687578 P\n0.666667 0.333333 0.312422 P\n0.666667 0.333333 0.153460 O\n0.649937 0.943852 0.626472 O\n0.293916 0.350063 0.626472 O\n0.333333 0.666667 0.846540 O\n0.706084 0.649937 0.373528 O\n0.350063 0.056148 0.373528 O\n0.943852 0.293916 0.373528 O\n0.056148 0.706084 0.626472 O\n",
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{
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{
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{
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"structure_string": "Sr2 Hf2 O6\n1.0\n-2.913550 2.918285 4.093266\n2.913550 -2.918285 4.093266\n2.913550 2.918285 -4.093266\nSr Hf O\n2 2 6\ndirect\n0.741162 0.250000 0.491162 Sr\n0.258838 0.750000 0.508838 Sr\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Hf\n0.290538 0.290538 0.500000 O\n0.709462 0.209462 0.000000 O\n0.709462 0.709462 0.500000 O\n0.290538 0.790538 0.000000 O\n0.175148 0.250000 0.925148 O\n0.824852 0.750000 0.074852 O\n",
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"elements": [
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],
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{
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"structure_string": "Ba2 Bi2 Cl2 O4\n1.0\n2.997008 -6.695921 0.000000\n2.997008 6.695921 0.000000\n0.000000 0.000000 5.783930\nBa Bi Cl O\n2 2 2 4\ndirect\n0.617443 0.382557 0.750000 Ba\n0.382557 0.617443 0.250000 Ba\n0.925932 0.074068 0.750000 Bi\n0.074068 0.925932 0.250000 Bi\n0.254142 0.745858 0.750000 Cl\n0.745858 0.254142 0.250000 Cl\n0.772374 0.772374 0.500000 O\n0.227626 0.227626 0.500000 O\n0.772374 0.772374 0.000000 O\n0.227626 0.227626 0.000000 O\n",
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],
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"density_atomic": 0.043077327572014344,
"volume": 232.14067732689642,
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"formula_full": "Ba2 Bi2 Cl2 O4",
"formula_reduced": "BaBiClO2",
"formula_anonymous": "ABCD2",
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"updated_at": "2021-11-28T01:40:02.792000Z",
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}