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{
"id": "mp-1189501",
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{
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{
"id": "mp-20862",
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"structure_string": "Co2 Se4\n1.0\n3.642936 0.000000 0.000000\n0.000000 4.895853 0.000000\n0.000000 0.000000 5.821293\nCo Se\n2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.218103 0.369086 Se\n0.000000 0.781897 0.630914 Se\n0.500000 0.718103 0.130914 Se\n0.500000 0.281897 0.869086 Se\n",
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{
"id": "mp-1185887",
"created_at": "2022-09-04T14:46:13.005342Z",
"structure_string": "Mg1 Hg5\n1.0\n3.037677 -5.261411 0.000000\n3.037677 5.261411 0.000000\n0.000000 0.000000 4.856729\nMg Hg\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.689762 0.500000 Hg\n0.689762 0.000000 0.500000 Hg\n0.310238 0.310238 0.500000 Hg\n0.666667 0.333333 0.000000 Hg\n0.333333 0.666667 0.000000 Hg\n",
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{
"id": "mp-973554",
"created_at": "2022-09-04T14:46:11.047649Z",
"structure_string": "K3 Sm1\n1.0\n-2.953159 2.953159 6.593057\n2.953159 -2.953159 6.593057\n2.953159 2.953159 -6.593057\nK Sm\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Sm\n",
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"updated_at": "2021-11-28T01:37:14.483000Z",
"spacegroup": 139
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{
"id": "mp-1074396",
"created_at": "2022-09-04T14:46:08.808926Z",
"structure_string": "Mg8 Si6\n1.0\n4.571835 0.062425 -2.236479\n-3.198623 7.438490 -6.303654\n1.122038 0.818924 6.986112\nMg Si\n8 6\ndirect\n0.440896 0.781063 0.566709 Mg\n0.946790 0.220999 0.035700 Mg\n0.248849 0.639027 0.015632 Mg\n0.444428 0.402776 0.536371 Mg\n0.938022 0.585055 0.535198 Mg\n0.470359 0.065597 0.074101 Mg\n0.782039 0.490577 0.044057 Mg\n0.889915 0.887769 0.454067 Mg\n0.015168 0.178953 0.402954 Si\n0.701955 0.188014 0.606892 Si\n0.704617 0.706211 0.926924 Si\n0.387636 0.463990 0.209222 Si\n0.326724 0.954528 0.355116 Si\n0.952564 0.935351 0.987128 Si\n",
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"formula_full": "Mg8 Si6",
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{
"id": "mp-1201811",
"created_at": "2022-09-04T14:46:11.052559Z",
"structure_string": "Sr4 O40\n1.0\n6.844424 0.000000 0.000000\n0.000000 6.844424 0.000000\n0.000000 0.000000 11.979753\nSr O\n4 40\ndirect\n0.500000 0.500000 0.750000 Sr\n0.500000 0.500000 0.250000 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.000000 0.500000 0.619174 O\n0.000000 0.500000 0.119174 O\n0.500000 0.000000 0.380826 O\n0.500000 0.000000 0.880826 O\n0.000000 0.500000 0.854526 O\n0.000000 0.500000 0.354526 O\n0.500000 0.000000 0.145474 O\n0.500000 0.000000 0.645474 O\n0.745632 0.652284 0.598708 O\n0.745632 0.347716 0.098708 O\n0.754368 0.847716 0.401292 O\n0.245632 0.847716 0.901292 O\n0.254368 0.347716 0.598708 O\n0.254368 0.652284 0.098708 O\n0.245632 0.152284 0.401292 O\n0.754368 0.152284 0.901292 O\n0.652284 0.254368 0.401292 O\n0.347716 0.254368 0.901292 O\n0.152284 0.754368 0.598708 O\n0.847716 0.754368 0.098708 O\n0.347716 0.745632 0.401292 O\n0.652284 0.745632 0.901292 O\n0.847716 0.245632 0.598708 O\n0.152284 0.245632 0.098708 O\n0.744422 0.661120 0.396717 O\n0.744422 0.338880 0.896717 O\n0.755578 0.838880 0.603283 O\n0.244422 0.838880 0.103283 O\n0.255578 0.338880 0.396717 O\n0.255578 0.661120 0.896717 O\n0.244422 0.161120 0.603283 O\n0.755578 0.161120 0.103283 O\n0.661120 0.255578 0.603283 O\n0.338880 0.255578 0.103283 O\n0.161120 0.755578 0.396717 O\n0.838880 0.755578 0.896717 O\n0.338880 0.744422 0.603283 O\n0.661120 0.744422 0.103283 O\n0.838880 0.244422 0.396717 O\n0.161120 0.244422 0.896717 O\n",
"nsites": 44,
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"elements": [
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{
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"structure_string": "Pm6 Er2\n1.0\n3.662316 -6.343318 0.000000\n3.662316 6.343318 0.000000\n0.000000 0.000000 5.845841\nPm Er\n6 2\ndirect\n0.167166 0.334332 0.250000 Pm\n0.665668 0.832834 0.250000 Pm\n0.167166 0.832834 0.250000 Pm\n0.832834 0.665668 0.750000 Pm\n0.334332 0.167166 0.750000 Pm\n0.832834 0.167166 0.750000 Pm\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n",
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{
"id": "mp-983359",
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"structure_string": "Ga1 Si3\n1.0\n0.000000 3.161153 3.161153\n3.161153 0.000000 3.161153\n3.161153 3.161153 0.000000\nGa Si\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Si\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 Si\n",
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{
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"structure_string": "Ga1 Fe2\n1.0\n0.000000 2.117364 5.949376\n1.507911 0.000000 5.949376\n1.507911 2.117364 0.000000\nGa Fe\n1 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.330033 0.330033 0.669967 Fe\n0.669967 0.669967 0.330033 Fe\n",
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{
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"created_at": "2022-09-04T14:47:12.465515Z",
"structure_string": "Mg10 Si18\n1.0\n13.421568 -0.434019 -2.051881\n-1.279580 6.485570 1.836733\n-0.305649 0.081457 6.045080\nMg Si\n10 18\ndirect\n0.690324 0.217993 0.410482 Mg\n0.406463 0.595866 0.762951 Mg\n0.538134 0.367737 0.622392 Mg\n0.400650 0.667679 0.238800 Mg\n0.606280 0.965877 0.960534 Mg\n0.452134 0.136078 0.204455 Mg\n0.124426 0.464347 0.541040 Mg\n0.926131 0.645592 0.172693 Mg\n0.085871 0.983319 0.493928 Mg\n0.759288 0.742809 0.401891 Mg\n0.134480 0.817817 0.149917 Si\n0.885636 0.431071 0.597337 Si\n0.330405 0.245532 0.444185 Si\n0.685708 0.667283 0.843170 Si\n0.255037 0.136930 0.803342 Si\n0.821920 0.931754 0.948451 Si\n0.212228 0.731696 0.847590 Si\n0.828500 0.173208 0.176689 Si\n0.243887 0.369558 0.031553 Si\n0.575097 0.516284 0.137126 Si\n0.924251 0.092474 0.641886 Si\n0.076287 0.136389 0.969816 Si\n0.283333 0.864117 0.449593 Si\n0.743603 0.364904 0.814805 Si\n0.021116 0.613912 0.835107 Si\n0.010866 0.313344 0.174915 Si\n0.574102 0.822518 0.504697 Si\n0.403653 0.983966 0.820538 Si\n",
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{
"id": "mp-1178983",
"created_at": "2022-09-04T14:46:20.160185Z",
"structure_string": "Ta10 Al6\n1.0\n7.818966 0.000000 0.000000\n-3.909483 6.771423 0.000000\n0.000000 0.000000 5.234047\nTa Al\n10 6\ndirect\n0.666667 0.333333 0.500000 Ta\n0.333333 0.666667 0.500000 Ta\n0.333333 0.666667 0.000000 Ta\n0.666667 0.333333 0.000000 Ta\n0.770065 0.770065 0.250000 Ta\n0.229935 0.000000 0.250000 Ta\n0.000000 0.229935 0.250000 Ta\n0.229935 0.229935 0.750000 Ta\n0.770065 0.000000 0.750000 Ta\n0.000000 0.770065 0.750000 Ta\n0.404606 0.404606 0.250000 Al\n0.595394 0.000000 0.250000 Al\n0.000000 0.595394 0.250000 Al\n0.595394 0.595394 0.750000 Al\n0.404606 0.000000 0.750000 Al\n0.000000 0.404606 0.750000 Al\n",
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"density_atomic": 0.05773685126731225,
"volume": 277.11937261563844,
"volume_molar": 10.430324182589152,
"formula_full": "Ta10 Al6",
"formula_reduced": "Ta5Al3",
"formula_anonymous": "A3B5",
"energy": -143.17307628,
"energy_per_atom": -8.9483172675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.17307628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064489,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.157000Z",
"spacegroup": 193
}
]
}