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{
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{
"id": "mp-1203456",
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"structure_string": "Hg2 H32 Br12 N8\n1.0\n9.438807 0.000000 0.000000\n0.000000 9.438807 0.000000\n0.000000 0.000000 9.097550\nHg H Br N\n2 32 12 8\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.736904 0.145850 0.688020 H\n0.263096 0.854150 0.688020 H\n0.236904 0.354150 0.188020 H\n0.763096 0.645850 0.188020 H\n0.854150 0.736904 0.688020 H\n0.145850 0.263096 0.688020 H\n0.645850 0.236904 0.188020 H\n0.354150 0.763096 0.188020 H\n0.263096 0.854150 0.311980 H\n0.736904 0.145850 0.311980 H\n0.763096 0.645850 0.811980 H\n0.236904 0.354150 0.811980 H\n0.145850 0.263096 0.311980 H\n0.854150 0.736904 0.311980 H\n0.354150 0.763096 0.811980 H\n0.645850 0.236904 0.811980 H\n0.646702 0.057966 0.819540 H\n0.353298 0.942034 0.819540 H\n0.146702 0.442034 0.319540 H\n0.853298 0.557966 0.319540 H\n0.942034 0.646702 0.819540 H\n0.057966 0.353298 0.819540 H\n0.557966 0.146702 0.319540 H\n0.442034 0.853298 0.319540 H\n0.353298 0.942034 0.180460 H\n0.646702 0.057966 0.180460 H\n0.853298 0.557966 0.680460 H\n0.146702 0.442034 0.680460 H\n0.057966 0.353298 0.180460 H\n0.942034 0.646702 0.180460 H\n0.442034 0.853298 0.680460 H\n0.557966 0.146702 0.680460 H\n0.000000 0.000000 0.719862 Br\n0.500000 0.500000 0.219862 Br\n0.000000 0.000000 0.280138 Br\n0.500000 0.500000 0.780138 Br\n0.678237 0.880786 0.000000 Br\n0.321763 0.119214 0.000000 Br\n0.178237 0.619214 0.500000 Br\n0.821763 0.380786 0.500000 Br\n0.119214 0.678237 0.000000 Br\n0.880786 0.321763 0.000000 Br\n0.380786 0.178237 0.500000 Br\n0.619214 0.821763 0.500000 Br\n0.646049 0.146049 0.750000 N\n0.353951 0.853951 0.750000 N\n0.146049 0.353951 0.250000 N\n0.853951 0.646049 0.250000 N\n0.853951 0.646049 0.750000 N\n0.146049 0.353951 0.750000 N\n0.646049 0.146049 0.250000 N\n0.353951 0.853951 0.250000 N\n",
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{
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{
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"structure_string": "Yb8 Pb4 Au8\n1.0\n8.188579 0.000000 0.000000\n0.000000 8.188579 0.000000\n0.000000 0.000000 7.319900\nYb Pb Au\n8 4 8\ndirect\n0.679199 0.320801 0.000000 Yb\n0.820801 0.820801 0.500000 Yb\n0.179199 0.179199 0.500000 Yb\n0.320801 0.679199 0.000000 Yb\n0.165083 0.165083 0.000000 Yb\n0.665083 0.334917 0.500000 Yb\n0.334917 0.665083 0.500000 Yb\n0.834917 0.834917 0.000000 Yb\n0.500000 0.000000 0.250000 Pb\n0.500000 0.000000 0.750000 Pb\n0.000000 0.500000 0.250000 Pb\n0.000000 0.500000 0.750000 Pb\n0.375880 0.375880 0.236069 Au\n0.875880 0.124120 0.736069 Au\n0.124120 0.875880 0.736069 Au\n0.624120 0.624120 0.236069 Au\n0.124120 0.875880 0.263931 Au\n0.875880 0.124120 0.263931 Au\n0.375880 0.375880 0.763931 Au\n0.624120 0.624120 0.763931 Au\n",
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{
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{
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{
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"formula_full": "Nb2 Tl2 Te2 O12",
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{
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"structure_string": "Li12 Fe8 S16\n1.0\n6.144442 0.000000 0.000000\n0.000000 9.854729 0.000000\n0.000000 0.000000 10.279126\nLi Fe S\n12 8 16\ndirect\n0.539251 0.152326 0.092388 Li\n0.539251 0.152326 0.407612 Li\n0.597967 0.764299 0.250000 Li\n0.902033 0.264299 0.750000 Li\n0.960749 0.652326 0.907612 Li\n0.960749 0.652326 0.592388 Li\n0.039251 0.347674 0.092388 Li\n0.039251 0.347674 0.407612 Li\n0.097967 0.735701 0.250000 Li\n0.402033 0.235701 0.750000 Li\n0.460749 0.847674 0.592388 Li\n0.460749 0.847674 0.907612 Li\n0.549286 0.473285 0.125784 Fe\n0.549286 0.473285 0.374216 Fe\n0.950714 0.973285 0.625784 Fe\n0.950714 0.973285 0.874216 Fe\n0.049286 0.026715 0.125784 Fe\n0.049286 0.026715 0.374216 Fe\n0.450714 0.526715 0.625784 Fe\n0.450714 0.526715 0.874216 Fe\n0.641306 0.673063 0.750000 S\n0.686817 0.365795 0.550746 S\n0.686817 0.365795 0.949254 S\n0.674843 0.048184 0.750000 S\n0.825157 0.548184 0.250000 S\n0.813183 0.865795 0.050746 S\n0.813183 0.865795 0.449254 S\n0.858694 0.173063 0.250000 S\n0.141306 0.826937 0.750000 S\n0.186817 0.134205 0.550746 S\n0.186817 0.134205 0.949254 S\n0.174843 0.451816 0.750000 S\n0.325157 0.951816 0.250000 S\n0.313183 0.634205 0.050746 S\n0.313183 0.634205 0.449254 S\n0.358694 0.326937 0.250000 S\n",
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"elements": [
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"chemical_system": "Fe-Li-S",
"density": 2.782840962816417,
"density_atomic": 0.0578387869791322,
"volume": 622.4196923941114,
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"formula_full": "Li12 Fe8 S16",
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"updated_at": "2021-11-28T01:35:07.296000Z",
"spacegroup": 62
},
{
"id": "mp-1341052",
"created_at": "2022-09-04T14:40:40.361266Z",
"structure_string": "Ca4 W4 O10\n1.0\n3.976709 0.000000 0.000000\n0.000000 5.492253 0.000000\n0.000000 0.000000 10.984542\nCa W O\n4 4 10\ndirect\n0.500000 0.653023 0.346549 Ca\n0.500000 0.346977 0.653451 Ca\n0.500000 0.153023 0.153451 Ca\n0.500000 0.846977 0.846549 Ca\n0.000000 0.669147 0.096666 W\n0.000000 0.330853 0.903334 W\n0.000000 0.830853 0.596666 W\n0.000000 0.169147 0.403334 W\n0.000000 0.000000 0.000000 O\n0.000000 0.599191 0.779423 O\n0.000000 0.099191 0.720577 O\n0.000000 0.900809 0.279423 O\n0.500000 0.778004 0.616597 O\n0.500000 0.221996 0.383403 O\n0.000000 0.400809 0.220577 O\n0.500000 0.721996 0.116597 O\n0.000000 0.500000 0.500000 O\n0.500000 0.278004 0.883403 O\n",
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"elements": [
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"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 7.3066672738263625,
"density_atomic": 0.07502676214296285,
"volume": 239.91439169000995,
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"formula_full": "Ca4 W4 O10",
"formula_reduced": "Ca2W2O5",
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"updated_at": "2021-11-28T01:35:03.929000Z",
"spacegroup": 55
}
]
}