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{
"id": "mp-1183450",
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"structure_string": "Ca2 Ga1 Hg1\n1.0\n0.000000 3.736912 3.736912\n3.736912 0.000000 3.736912\n3.736912 3.736912 0.000000\nCa Ga Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Hg\n",
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{
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{
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"formula_full": "Sm4 Pb2 Se8",
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{
"id": "mp-1207188",
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"structure_string": "Sm1 Sb1 Pt1\n1.0\n0.000000 3.395244 3.395244\n3.395244 0.000000 3.395244\n3.395244 3.395244 0.000000\nSm Sb Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Sb\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-570571",
"created_at": "2022-09-04T14:44:10.255382Z",
"structure_string": "Th8 Mg16\n1.0\n3.037490 -5.261088 0.000000\n3.037490 5.261088 0.000000\n0.000000 0.000000 19.594166\nTh Mg\n8 16\ndirect\n0.333333 0.666667 0.843522 Th\n0.000000 0.000000 0.091891 Th\n0.000000 0.000000 0.908109 Th\n0.666667 0.333333 0.156478 Th\n0.000000 0.000000 0.591891 Th\n0.666667 0.333333 0.343522 Th\n0.000000 0.000000 0.408109 Th\n0.333333 0.666667 0.656478 Th\n0.500000 0.500000 0.500000 Mg\n0.838601 0.161399 0.750000 Mg\n0.666667 0.333333 0.873844 Mg\n0.161399 0.322798 0.250000 Mg\n0.322798 0.161399 0.750000 Mg\n0.838601 0.677202 0.750000 Mg\n0.500000 0.000000 0.500000 Mg\n0.677202 0.838601 0.250000 Mg\n0.500000 0.500000 0.000000 Mg\n0.161399 0.838601 0.250000 Mg\n0.333333 0.666667 0.373844 Mg\n0.000000 0.500000 0.000000 Mg\n0.666667 0.333333 0.626156 Mg\n0.000000 0.500000 0.500000 Mg\n0.333333 0.666667 0.126156 Mg\n0.500000 0.000000 0.000000 Mg\n",
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"elements": [
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{
"id": "mp-1099110",
"created_at": "2022-09-04T14:39:30.105502Z",
"structure_string": "Na1 Ca1 Mg6\n1.0\n3.317672 -5.788705 0.000000\n3.317672 5.788705 0.000000\n0.000000 0.000000 5.434896\nNa Ca Mg\n1 1 6\ndirect\n0.335073 0.664927 0.500000 Na\n0.165387 0.834613 0.000000 Ca\n0.168649 0.333558 0.000000 Mg\n0.666442 0.831351 0.000000 Mg\n0.665582 0.334418 0.000000 Mg\n0.333581 0.167784 0.500000 Mg\n0.832216 0.666419 0.500000 Mg\n0.833071 0.166929 0.500000 Mg\n",
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"formula_full": "Na1 Ca1 Mg6",
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"updated_at": "2021-11-28T01:34:23.797000Z",
"spacegroup": 38
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{
"id": "mp-1207703",
"created_at": "2022-09-04T14:43:51.668900Z",
"structure_string": "Y10 Sb2 Pt4\n1.0\n-3.893848 3.893848 6.884122\n3.893848 -3.893848 6.884122\n3.893848 3.893848 -6.884122\nY Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.797368 0.297368 0.815816 Y\n0.202632 0.702632 0.184184 Y\n0.481551 0.981551 0.184184 Y\n0.297368 0.481551 0.500000 Y\n0.018449 0.202632 0.500000 Y\n0.518449 0.018449 0.815816 Y\n0.702632 0.518449 0.500000 Y\n0.981551 0.797368 0.500000 Y\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.137702 0.637702 0.775404 Pt\n0.862298 0.362298 0.224596 Pt\n0.637702 0.862298 0.500000 Pt\n0.362298 0.137702 0.500000 Pt\n",
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"formula_full": "Y10 Sb2 Pt4",
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{
"id": "mp-1187327",
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"structure_string": "Tb1 Dy1 Hg2\n1.0\n0.000000 3.737024 3.737024\n3.737024 0.000000 3.737024\n3.737024 3.737024 0.000000\nTb Dy Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-11497",
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"structure_string": "Tb4 Mg8\n1.0\n3.036487 -5.259350 0.000000\n3.036487 5.259350 0.000000\n0.000000 0.000000 9.804248\nTb Mg\n4 8\ndirect\n0.333333 0.666667 0.064543 Tb\n0.666667 0.333333 0.564543 Tb\n0.666667 0.333333 0.935457 Tb\n0.333333 0.666667 0.435457 Tb\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.828961 0.657923 0.250000 Mg\n0.171039 0.828961 0.750000 Mg\n0.657923 0.828961 0.750000 Mg\n0.342077 0.171039 0.250000 Mg\n0.828961 0.171039 0.250000 Mg\n0.171039 0.342077 0.750000 Mg\n",
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{
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"structure_string": "Eu4 Sn10 Au4\n1.0\n4.656882 0.000000 0.000000\n0.000000 9.587149 0.000000\n0.000000 0.269629 10.521052\nEu Sn Au\n4 10 4\ndirect\n0.750000 0.639829 0.247078 Eu\n0.250000 0.360171 0.752922 Eu\n0.750000 0.099001 0.247139 Eu\n0.250000 0.900999 0.752861 Eu\n0.250000 0.135609 0.476816 Sn\n0.750000 0.864391 0.523184 Sn\n0.250000 0.371157 0.242637 Sn\n0.750000 0.628843 0.757363 Sn\n0.250000 0.605442 0.520886 Sn\n0.750000 0.394558 0.479114 Sn\n0.250000 0.614001 0.983522 Sn\n0.750000 0.385999 0.016478 Sn\n0.750000 0.106215 0.886944 Sn\n0.250000 0.893785 0.113056 Sn\n0.750000 0.145556 0.627400 Au\n0.250000 0.854444 0.372600 Au\n0.750000 0.820645 0.971828 Au\n0.250000 0.179355 0.028172 Au\n",
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{
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"created_at": "2022-09-04T14:40:11.929173Z",
"structure_string": "K8 Ru4 Cl20 O4\n1.0\n7.169759 0.000000 0.000000\n0.000000 9.643889 0.000000\n0.000000 0.000000 13.586807\nK Ru Cl O\n8 4 20 4\ndirect\n0.351113 0.499469 0.146945 K\n0.148887 0.000531 0.646945 K\n0.648887 0.999469 0.853055 K\n0.851113 0.500531 0.353055 K\n0.648887 0.500531 0.853055 K\n0.851113 0.999469 0.353055 K\n0.351113 0.000531 0.146945 K\n0.148887 0.499469 0.646945 K\n0.827061 0.750000 0.095428 Ru\n0.672939 0.750000 0.595428 Ru\n0.172939 0.250000 0.904572 Ru\n0.327061 0.250000 0.404572 Ru\n0.542382 0.750000 0.001389 Cl\n0.957618 0.750000 0.501389 Cl\n0.457618 0.250000 0.998611 Cl\n0.042382 0.250000 0.498611 Cl\n0.616469 0.750000 0.243127 Cl\n0.883531 0.750000 0.743127 Cl\n0.383531 0.250000 0.756873 Cl\n0.116469 0.250000 0.256873 Cl\n0.078921 0.750000 0.211233 Cl\n0.421079 0.750000 0.711233 Cl\n0.921079 0.250000 0.788767 Cl\n0.578921 0.250000 0.288767 Cl\n0.812458 0.505742 0.106857 Cl\n0.687542 0.994258 0.606857 Cl\n0.187542 0.005742 0.893143 Cl\n0.312458 0.494258 0.393143 Cl\n0.187542 0.494258 0.893143 Cl\n0.312458 0.005742 0.393143 Cl\n0.812458 0.994258 0.106857 Cl\n0.687542 0.505742 0.606857 Cl\n0.966261 0.750000 0.992250 O\n0.533739 0.750000 0.492250 O\n0.033739 0.250000 0.007750 O\n0.466261 0.250000 0.507750 O\n",
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{
"id": "mp-725444",
"created_at": "2022-09-04T14:42:22.420563Z",
"structure_string": "Ce4 Cl12 O12\n1.0\n-6.227132 0.000000 0.000000\n-0.002121 8.677263 0.000000\n-0.023254 0.033222 -13.522707\nCe Cl O\n4 12 12\ndirect\n0.432691 0.249954 0.467922 Ce\n0.067560 0.249882 0.968103 Ce\n0.567807 0.750046 0.532057 Ce\n0.931845 0.750063 0.031997 Ce\n0.683233 0.250279 0.315812 Cl\n0.816698 0.250140 0.816355 Cl\n0.316510 0.749725 0.684255 Cl\n0.183291 0.749881 0.183601 Cl\n0.322521 0.555576 0.411220 Cl\n0.177521 0.944947 0.910550 Cl\n0.677758 0.055282 0.588933 Cl\n0.822182 0.444726 0.089011 Cl\n0.677555 0.444342 0.588901 Cl\n0.822281 0.054768 0.089135 Cl\n0.322450 0.944704 0.410979 Cl\n0.177857 0.555142 0.911133 Cl\n0.142191 0.248940 0.492379 O\n0.358304 0.248184 0.992186 O\n0.857369 0.750547 0.507698 O\n0.642148 0.750575 0.007752 O\n0.271559 0.179717 0.689860 O\n0.225846 0.321616 0.191995 O\n0.727917 0.679266 0.309323 O\n0.772099 0.820424 0.809716 O\n0.728216 0.820620 0.309939 O\n0.772459 0.679130 0.808707 O\n0.272829 0.321059 0.690905 O\n0.229302 0.180467 0.189576 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ce",
"Cl",
"O"
],
"chemical_system": "Ce-Cl-O",
"density": 2.676827552932364,
"density_atomic": 0.038319828845895305,
"volume": 730.6921988770644,
"volume_molar": 15.715468835255697,
"formula_full": "Ce4 Cl12 O12",
"formula_reduced": "Ce(ClO)3",
"formula_anonymous": "AB3C3",
"energy": -138.37742668,
"energy_per_atom": -4.9420509528571435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.44542668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.364443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.182000Z",
"spacegroup": 62
}
]
}