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{
"id": "mp-1017072",
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"structure_string": "Cs2 Mg12 Nb2\n1.0\n5.331213 0.000000 0.000000\n0.000000 6.928848 0.000000\n0.000000 0.000000 11.184301\nCs Mg Nb\n2 12 2\ndirect\n0.000000 0.500000 0.364089 Cs\n0.000000 0.000000 0.864089 Cs\n0.000000 0.293090 0.095136 Mg\n0.000000 0.706910 0.095136 Mg\n0.000000 0.500000 0.816700 Mg\n0.500000 0.284851 0.916415 Mg\n0.500000 0.715149 0.916415 Mg\n0.500000 0.500000 0.651901 Mg\n0.000000 0.793090 0.595136 Mg\n0.000000 0.206910 0.595136 Mg\n0.000000 0.000000 0.316700 Mg\n0.500000 0.784851 0.416415 Mg\n0.500000 0.215149 0.416415 Mg\n0.500000 0.000000 0.151901 Mg\n0.500000 0.500000 0.144206 Nb\n0.500000 0.000000 0.644206 Nb\n",
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{
"id": "mp-1017075",
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"structure_string": "Rb2 Mg12 Cd2\n1.0\n5.428245 0.000000 0.000000\n0.000000 6.805718 0.000000\n0.000000 0.000000 11.933134\nRb Mg Cd\n2 12 2\ndirect\n0.500000 0.000000 0.166714 Rb\n0.500000 0.500000 0.666714 Rb\n0.500000 0.244333 0.417661 Mg\n0.500000 0.755667 0.417661 Mg\n0.000000 0.731965 0.078154 Mg\n0.000000 0.268035 0.078154 Mg\n0.000000 0.000000 0.345236 Mg\n0.000000 0.500000 0.333350 Mg\n0.500000 0.744333 0.917661 Mg\n0.500000 0.255667 0.917661 Mg\n0.000000 0.231965 0.578154 Mg\n0.000000 0.768035 0.578154 Mg\n0.000000 0.500000 0.845236 Mg\n0.000000 0.000000 0.833350 Mg\n0.500000 0.500000 0.163065 Cd\n0.500000 0.000000 0.663065 Cd\n",
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{
"id": "mp-1017080",
"created_at": "2022-09-04T14:42:41.650003Z",
"structure_string": "Cs2 Mg12 Cr2\n1.0\n5.243903 0.000000 0.000000\n0.000000 6.960209 0.000000\n0.000000 0.000000 12.255515\nCs Mg Cr\n2 12 2\ndirect\n0.000000 0.500000 0.335299 Cs\n0.000000 0.000000 0.835299 Cs\n0.000000 0.271933 0.086020 Mg\n0.000000 0.728067 0.086020 Mg\n0.000000 0.000000 0.329492 Mg\n0.500000 0.784732 0.431633 Mg\n0.500000 0.215268 0.431633 Mg\n0.500000 0.000000 0.166381 Mg\n0.000000 0.771933 0.586020 Mg\n0.000000 0.228067 0.586020 Mg\n0.000000 0.500000 0.829492 Mg\n0.500000 0.284732 0.931633 Mg\n0.500000 0.715268 0.931633 Mg\n0.500000 0.500000 0.666381 Mg\n0.500000 0.500000 0.133522 Cr\n0.500000 0.000000 0.633522 Cr\n",
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"elements": [
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"density": 2.455535547817729,
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{
"id": "mp-1017081",
"created_at": "2022-09-04T14:42:57.117310Z",
"structure_string": "Rb2 Mg12 Ga2\n1.0\n5.093236 0.000000 0.000000\n0.000000 7.108233 0.000000\n0.000000 0.000000 12.019464\nRb Mg Ga\n2 12 2\ndirect\n0.000000 0.500000 0.331490 Rb\n0.000000 0.000000 0.831490 Rb\n0.000000 0.265086 0.082757 Mg\n0.000000 0.734914 0.082757 Mg\n0.000000 0.500000 0.836512 Mg\n0.500000 0.286904 0.930730 Mg\n0.500000 0.713096 0.930730 Mg\n0.500000 0.500000 0.665723 Mg\n0.000000 0.765086 0.582757 Mg\n0.000000 0.234914 0.582757 Mg\n0.000000 0.000000 0.336512 Mg\n0.500000 0.786904 0.430730 Mg\n0.500000 0.213096 0.430730 Mg\n0.500000 0.000000 0.165723 Mg\n0.500000 0.500000 0.139301 Ga\n0.500000 0.000000 0.639301 Ga\n",
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"density": 2.2973916726796606,
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"volume": 435.1515714132941,
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"formula_full": "Rb2 Mg12 Ga2",
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{
"id": "mp-1017082",
"created_at": "2022-09-04T14:42:22.688628Z",
"structure_string": "Mg12 Ga2 Bi2\n1.0\n5.254411 0.000000 0.000000\n0.000000 6.567724 0.000000\n0.000000 0.000000 10.839880\nMg Ga Bi\n12 2 2\ndirect\n0.500000 0.249239 0.584159 Mg\n0.500000 0.750761 0.584159 Mg\n0.000000 0.259157 0.416722 Mg\n0.000000 0.740843 0.416722 Mg\n0.000000 0.000000 0.668908 Mg\n0.000000 0.000000 0.163938 Mg\n0.500000 0.749239 0.084159 Mg\n0.500000 0.250761 0.084159 Mg\n0.000000 0.759157 0.916722 Mg\n0.000000 0.240843 0.916722 Mg\n0.000000 0.500000 0.168908 Mg\n0.000000 0.500000 0.663938 Mg\n0.500000 0.000000 0.832421 Ga\n0.500000 0.500000 0.332421 Ga\n0.500000 0.000000 0.332975 Bi\n0.500000 0.500000 0.832975 Bi\n",
"nsites": 16,
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"formula_full": "Mg12 Ga2 Bi2",
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{
"id": "mp-1017085",
"created_at": "2022-09-04T14:40:25.254074Z",
"structure_string": "Cs2 Sr2 Mg12\n1.0\n5.222685 0.000000 0.000000\n0.000000 7.234470 0.000000\n0.000000 0.000000 14.120824\nCs Sr Mg\n2 2 12\ndirect\n0.500000 0.500000 0.679349 Cs\n0.500000 0.000000 0.179349 Cs\n0.500000 0.000000 0.670505 Sr\n0.500000 0.500000 0.170505 Sr\n0.500000 0.756588 0.922894 Mg\n0.500000 0.243412 0.922894 Mg\n0.000000 0.234576 0.541019 Mg\n0.000000 0.765424 0.541019 Mg\n0.000000 0.500000 0.864511 Mg\n0.000000 0.000000 0.857805 Mg\n0.500000 0.256588 0.422894 Mg\n0.500000 0.743412 0.422894 Mg\n0.000000 0.734576 0.041019 Mg\n0.000000 0.265424 0.041019 Mg\n0.000000 0.000000 0.364511 Mg\n0.000000 0.500000 0.357805 Mg\n",
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"elements": [
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"density": 2.280453174888442,
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"spacegroup": 38
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{
"id": "mp-1017086",
"created_at": "2022-09-04T14:46:07.166567Z",
"structure_string": "Cs2 Sr2 Mg12\n1.0\n5.548051 0.000000 0.000000\n0.000000 7.317009 0.000000\n0.000000 0.000000 12.528975\nCs Sr Mg\n2 2 12\ndirect\n0.000000 0.500000 0.658761 Cs\n0.000000 0.000000 0.158761 Cs\n0.500000 0.500000 0.841773 Sr\n0.500000 0.000000 0.341773 Sr\n0.000000 0.238068 0.917144 Mg\n0.000000 0.761932 0.917144 Mg\n0.000000 0.500000 0.167024 Mg\n0.500000 0.280822 0.082505 Mg\n0.500000 0.719178 0.082505 Mg\n0.500000 0.500000 0.333143 Mg\n0.000000 0.738068 0.417144 Mg\n0.000000 0.261932 0.417144 Mg\n0.000000 0.000000 0.667024 Mg\n0.500000 0.780822 0.582505 Mg\n0.500000 0.219178 0.582505 Mg\n0.500000 0.000000 0.833143 Mg\n",
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{
"id": "mp-1017090",
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"structure_string": "Cs2 Ba2 Mg12\n1.0\n5.164320 0.000000 0.000000\n0.000000 7.200972 0.000000\n0.000000 0.000000 14.852260\nCs Ba Mg\n2 2 12\ndirect\n0.500000 0.000000 0.182032 Cs\n0.500000 0.500000 0.682032 Cs\n0.500000 0.500000 0.171357 Ba\n0.500000 0.000000 0.671357 Ba\n0.500000 0.259442 0.421955 Mg\n0.500000 0.740558 0.421955 Mg\n0.000000 0.738887 0.036070 Mg\n0.000000 0.261113 0.036070 Mg\n0.000000 0.000000 0.368209 Mg\n0.000000 0.500000 0.362348 Mg\n0.500000 0.759442 0.921955 Mg\n0.500000 0.240558 0.921955 Mg\n0.000000 0.238887 0.536070 Mg\n0.000000 0.761113 0.536070 Mg\n0.000000 0.500000 0.868209 Mg\n0.000000 0.000000 0.862348 Mg\n",
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{
"id": "mp-1017091",
"created_at": "2022-09-04T14:39:09.263303Z",
"structure_string": "Rb2 Mg12 Cd2\n1.0\n5.411857 0.000000 0.000000\n0.000000 6.909162 0.000000\n0.000000 0.000000 11.796745\nRb Mg Cd\n2 12 2\ndirect\n0.000000 0.000000 0.168156 Rb\n0.000000 0.500000 0.668156 Rb\n0.000000 0.245426 0.418604 Mg\n0.000000 0.754574 0.418604 Mg\n0.000000 0.000000 0.662163 Mg\n0.500000 0.227266 0.574989 Mg\n0.500000 0.772734 0.574989 Mg\n0.500000 0.000000 0.833406 Mg\n0.000000 0.745426 0.918604 Mg\n0.000000 0.254574 0.918604 Mg\n0.000000 0.500000 0.162163 Mg\n0.500000 0.727266 0.074989 Mg\n0.500000 0.272734 0.074989 Mg\n0.500000 0.500000 0.333406 Mg\n0.500000 0.000000 0.349089 Cd\n0.500000 0.500000 0.849089 Cd\n",
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{
"id": "mp-1017095",
"created_at": "2022-09-04T14:39:47.825704Z",
"structure_string": "Mg12 Ga2 Bi2\n1.0\n5.306163 0.000000 0.000000\n0.000000 6.289440 0.000000\n0.000000 0.000000 11.183834\nMg Ga Bi\n12 2 2\ndirect\n0.000000 0.245797 0.081814 Mg\n0.000000 0.754203 0.081814 Mg\n0.000000 0.000000 0.331692 Mg\n0.500000 0.745951 0.412528 Mg\n0.500000 0.254049 0.412528 Mg\n0.500000 0.000000 0.167937 Mg\n0.000000 0.745797 0.581814 Mg\n0.000000 0.254203 0.581814 Mg\n0.000000 0.500000 0.831692 Mg\n0.500000 0.245951 0.912528 Mg\n0.500000 0.754049 0.912528 Mg\n0.500000 0.500000 0.667937 Mg\n0.000000 0.500000 0.348801 Ga\n0.000000 0.000000 0.848801 Ga\n0.500000 0.500000 0.162884 Bi\n0.500000 0.000000 0.662884 Bi\n",
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{
"id": "mp-1017097",
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"structure_string": "Cs1 Mg6 Mo1\n1.0\n5.134168 -5.152559 0.000000\n5.134168 5.152559 0.000000\n0.000000 0.000000 3.916514\nCs Mg Mo\n1 6 1\ndirect\n0.872527 0.127473 0.500000 Cs\n0.373744 0.118398 0.500000 Mg\n0.881602 0.626256 0.500000 Mg\n0.177305 0.424222 0.000000 Mg\n0.575778 0.822695 0.000000 Mg\n0.571628 0.428372 0.000000 Mg\n0.175463 0.824537 0.000000 Mg\n0.371959 0.628041 0.500000 Mo\n",
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{
"id": "mp-1017099",
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"structure_string": "Cs2 Mg12 Cr2\n1.0\n5.362303 0.000000 0.000000\n0.000000 6.790872 0.000000\n0.000000 0.000000 11.864763\nCs Mg Cr\n2 12 2\ndirect\n0.500000 0.500000 0.665816 Cs\n0.500000 0.000000 0.165816 Cs\n0.500000 0.746684 0.917349 Mg\n0.500000 0.253316 0.917349 Mg\n0.000000 0.221864 0.578751 Mg\n0.000000 0.778136 0.578751 Mg\n0.000000 0.500000 0.848478 Mg\n0.000000 0.000000 0.828493 Mg\n0.500000 0.246684 0.417349 Mg\n0.500000 0.753316 0.417349 Mg\n0.000000 0.721864 0.078751 Mg\n0.000000 0.278136 0.078751 Mg\n0.000000 0.000000 0.348478 Mg\n0.000000 0.500000 0.328493 Mg\n0.500000 0.000000 0.665009 Cr\n0.500000 0.500000 0.165009 Cr\n",
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"chemical_system": "Cr-Cs-Mg",
"density": 2.542252946155238,
"density_atomic": 0.037032584297711904,
"volume": 432.0519429962812,
"volume_molar": 16.261735102219387,
"formula_full": "Cs2 Mg12 Cr2",
"formula_reduced": "CsMg6Cr",
"formula_anonymous": "ABC6",
"energy": -32.53190057,
"energy_per_atom": -2.033243785625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.53190057,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.8306936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.960000Z",
"spacegroup": 38
}
]
}