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{
"id": "mp-1214771",
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{
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{
"id": "mp-568329",
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"structure_string": "K12 Na8 Sn4 Bi12\n1.0\n-3.633966 8.641317 10.905817\n3.633966 -8.641317 10.905817\n3.633966 8.641317 -10.905817\nK Na Sn Bi\n12 8 4 12\ndirect\n0.587769 0.943215 0.201135 K\n0.076120 0.750000 0.826120 K\n0.912231 0.113366 0.355446 K\n0.412231 0.056785 0.798865 K\n0.757920 0.613366 0.701135 K\n0.242080 0.386634 0.298865 K\n0.087769 0.886634 0.644554 K\n0.423880 0.250000 0.673880 K\n0.742080 0.443215 0.855446 K\n0.257920 0.556785 0.144554 K\n0.923880 0.250000 0.173880 K\n0.576120 0.750000 0.326120 K\n0.002847 0.252847 0.750000 Na\n0.662012 0.912012 0.750000 Na\n0.997153 0.747153 0.250000 Na\n0.497153 0.247153 0.250000 Na\n0.502847 0.752847 0.750000 Na\n0.162012 0.412012 0.750000 Na\n0.337988 0.087988 0.250000 Na\n0.837988 0.587988 0.250000 Na\n0.667617 0.417617 0.250000 Sn\n0.167617 0.917617 0.250000 Sn\n0.832383 0.082383 0.750000 Sn\n0.332383 0.582383 0.750000 Sn\n0.351677 0.750000 0.101677 Bi\n0.478133 0.552634 0.350619 Bi\n0.978133 0.627515 0.925500 Bi\n0.521867 0.447366 0.649381 Bi\n0.297985 0.872485 0.850619 Bi\n0.702015 0.127515 0.149381 Bi\n0.021867 0.372485 0.074500 Bi\n0.648323 0.250000 0.898323 Bi\n0.797985 0.947366 0.425500 Bi\n0.148323 0.250000 0.398323 Bi\n0.202015 0.052634 0.574500 Bi\n0.851677 0.750000 0.601677 Bi\n",
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{
"id": "mp-1211544",
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"structure_string": "K4 Zn4 H8 Cl12\n1.0\n-6.107306 0.000000 1.632210\n0.000000 -11.230260 0.000000\n6.389523 0.000000 9.712114\nK Zn H Cl\n4 4 8 12\ndirect\n0.766750 0.863147 0.134964 K\n0.233250 0.136853 0.865036 K\n0.733250 0.363147 0.365036 K\n0.266750 0.636853 0.634964 K\n0.277721 0.622934 0.303723 Zn\n0.722279 0.377066 0.696277 Zn\n0.222279 0.122934 0.196277 Zn\n0.777721 0.877066 0.803723 Zn\n0.789320 0.384237 0.070113 H\n0.210680 0.615763 0.929887 H\n0.710680 0.884237 0.429887 H\n0.289320 0.115763 0.570113 H\n0.083819 0.611457 0.164278 H\n0.916181 0.388543 0.835722 H\n0.416181 0.111457 0.335722 H\n0.583819 0.888543 0.664278 H\n0.224876 0.453113 0.395408 Cl\n0.775124 0.546887 0.604592 Cl\n0.275124 0.953113 0.104592 Cl\n0.724876 0.046887 0.895408 Cl\n0.573754 0.623424 0.239854 Cl\n0.426246 0.376576 0.760146 Cl\n0.926246 0.123424 0.260146 Cl\n0.073754 0.876576 0.739854 Cl\n0.166504 0.785034 0.379839 Cl\n0.833496 0.214966 0.620161 Cl\n0.333496 0.285034 0.120161 Cl\n0.666504 0.714966 0.879839 Cl\n",
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"formula_full": "K4 Zn4 H8 Cl12",
"formula_reduced": "KZnH2Cl3",
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"updated_at": "2021-11-28T01:36:50.762000Z",
"spacegroup": 14
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{
"id": "mp-1095872",
"created_at": "2022-09-04T14:41:58.259287Z",
"structure_string": "Y2 Be1 Pb1\n1.0\n-5.683609 6.572650 9.364731\n5.683609 -6.572650 9.364731\n5.683609 6.572650 -9.364731\nY Be Pb\n2 1 1\ndirect\n0.000000 0.246859 0.246859 Y\n0.000000 0.753141 0.753141 Y\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Pb\n",
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{
"id": "mp-864978",
"created_at": "2022-09-04T14:43:17.391144Z",
"structure_string": "Mg2 Ag1 Au1\n1.0\n0.000000 3.315180 3.315180\n3.315180 0.000000 3.315180\n3.315180 3.315180 0.000000\nMg Ag Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "mp-1112432",
"created_at": "2022-09-04T14:44:02.401843Z",
"structure_string": "K2 As1 Au1 I6\n1.0\n0.000000 5.836838 5.836838\n5.836838 0.000000 5.836838\n5.836838 5.836838 0.000000\nK As Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Au\n0.752113 0.247887 0.247887 I\n0.247887 0.247887 0.752113 I\n0.247887 0.752113 0.752113 I\n0.247887 0.752113 0.247887 I\n0.752113 0.247887 0.752113 I\n0.752113 0.752113 0.247887 I\n",
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{
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{
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{
"id": "mp-1215406",
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{
"id": "mp-936636",
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"structure_string": "Yb3 Bi14 Te24\n1.0\n8.295009 0.000000 0.000000\n-2.686208 7.893640 0.000000\n-2.666154 -4.014380 20.954895\nYb Bi Te\n3 14 24\ndirect\n0.127265 0.749970 0.044700 Yb\n0.769977 0.137535 0.201534 Yb\n0.849913 0.602870 0.923855 Yb\n0.093751 0.784642 0.388892 Bi\n0.393030 0.282807 0.118703 Bi\n0.133862 0.761115 0.713232 Bi\n0.425912 0.256350 0.434925 Bi\n0.256351 0.397074 0.280286 Bi\n0.921192 0.669624 0.254029 Bi\n0.645608 0.904724 0.086510 Bi\n0.742845 0.092239 0.886782 Bi\n0.397237 0.241085 0.774296 Bi\n0.253868 0.346107 0.633879 Bi\n0.950526 0.660880 0.575203 Bi\n0.558107 0.819393 0.431696 Bi\n0.242494 0.371005 0.949617 Bi\n0.594829 0.822214 0.751746 Bi\n0.627405 0.501786 0.163735 Te\n0.140427 0.500362 0.167370 Te\n0.600910 0.478345 0.501520 Te\n0.846829 0.360099 0.051190 Te\n0.969152 0.991517 0.293494 Te\n0.135306 0.503832 0.494306 Te\n0.505422 0.630857 0.324824 Te\n0.991545 0.982712 0.120505 Te\n0.623523 0.487641 0.836284 Te\n0.369310 0.875723 0.212733 Te\n0.995831 0.995939 0.632210 Te\n0.115195 0.486288 0.840956 Te\n0.509609 0.648288 0.667057 Te\n0.987936 0.995620 0.459479 Te\n0.874904 0.382450 0.376707 Te\n0.495742 0.125349 0.329669 Te\n0.368981 0.883754 0.543870 Te\n0.974952 0.977503 0.960979 Te\n0.469062 0.620950 0.997623 Te\n0.002180 0.983023 0.792384 Te\n0.892112 0.394465 0.708180 Te\n0.517211 0.157043 0.664135 Te\n0.377771 0.875999 0.873609 Te\n0.501920 0.135822 0.995633 Te\n",
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{
"id": "mp-1016621",
"created_at": "2022-09-04T14:40:05.929005Z",
"structure_string": "Mg12 Cr2 B2\n1.0\n4.711999 0.000000 0.000000\n0.000000 6.020073 0.000000\n0.000000 0.000000 10.581141\nMg Cr B\n12 2 2\ndirect\n0.500000 0.248868 0.419274 Mg\n0.500000 0.751132 0.419274 Mg\n0.000000 0.745578 0.087261 Mg\n0.000000 0.254422 0.087261 Mg\n0.000000 0.000000 0.328053 Mg\n0.000000 0.500000 0.321463 Mg\n0.500000 0.748868 0.919274 Mg\n0.500000 0.251132 0.919274 Mg\n0.000000 0.245578 0.587261 Mg\n0.000000 0.754422 0.587261 Mg\n0.000000 0.500000 0.828053 Mg\n0.000000 0.000000 0.821463 Mg\n0.500000 0.000000 0.169786 Cr\n0.500000 0.500000 0.669786 Cr\n0.500000 0.500000 0.167624 B\n0.500000 0.000000 0.667624 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"B"
],
"chemical_system": "B-Cr-Mg",
"density": 2.3085069256042003,
"density_atomic": 0.05330654483302397,
"volume": 300.1507610391554,
"volume_molar": 11.297188326243235,
"formula_full": "Mg12 Cr2 B2",
"formula_reduced": "Mg6CrB",
"formula_anonymous": "ABC6",
"energy": -44.3039163,
"energy_per_atom": -2.76899476875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.3039163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8460766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.379000Z",
"spacegroup": 38
}
]
}