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{
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{
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"formula_full": "Pt4 N16 Cl20 O4",
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},
{
"id": "mp-22987",
"created_at": "2022-09-04T14:47:58.006493Z",
"structure_string": "Bi2 I2 O2\n1.0\n4.028305 0.000000 0.000000\n0.000000 4.028305 0.000000\n0.000000 0.000000 9.759282\nBi I O\n2 2 2\ndirect\n0.000000 0.500000 0.873221 Bi\n0.500000 0.000000 0.126779 Bi\n0.500000 0.000000 0.681227 I\n0.000000 0.500000 0.318773 I\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-11570",
"created_at": "2022-09-04T14:41:29.520857Z",
"structure_string": "Tb1 Sn3\n1.0\n4.726313 0.000000 0.000000\n0.000000 4.726313 0.000000\n0.000000 0.000000 4.726313\nTb Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n",
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{
"id": "mp-1205604",
"created_at": "2022-09-04T14:45:28.902330Z",
"structure_string": "K2 V2 Cl6\n1.0\n3.498446 -6.059487 0.000000\n3.498446 6.059487 0.000000\n0.000000 0.000000 6.225237\nK V Cl\n2 2 6\ndirect\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.159884 0.319769 0.250000 Cl\n0.840116 0.680231 0.750000 Cl\n0.680231 0.840116 0.250000 Cl\n0.319769 0.159884 0.750000 Cl\n0.159884 0.840116 0.250000 Cl\n0.840116 0.159884 0.750000 Cl\n",
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"elements": [
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"density": 2.471274594351504,
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"volume": 263.934959537704,
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"spacegroup": 194
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{
"id": "mp-570997",
"created_at": "2022-09-04T14:42:24.671110Z",
"structure_string": "Ru6 Cl18\n1.0\n3.029971 -5.248063 0.000000\n3.029971 5.248063 0.000000\n0.000000 0.000000 19.917457\nRu Cl\n6 18\ndirect\n0.555511 0.111022 0.166667 Ru\n0.888978 0.444489 0.500000 Ru\n0.555511 0.444489 0.833333 Ru\n0.222080 0.444160 0.166667 Ru\n0.555840 0.777920 0.500000 Ru\n0.222080 0.777920 0.833333 Ru\n0.535987 0.758429 0.766134 Cl\n0.888705 0.758239 0.900651 Cl\n0.535742 0.111160 0.900639 Cl\n0.869535 0.758239 0.432682 Cl\n0.222442 0.464013 0.432800 Cl\n0.888705 0.130465 0.099349 Cl\n0.535987 0.777558 0.233866 Cl\n0.888840 0.464258 0.766027 Cl\n0.241571 0.464013 0.900533 Cl\n0.575418 0.464258 0.567306 Cl\n0.869535 0.111295 0.567318 Cl\n0.222442 0.758429 0.567200 Cl\n0.241761 0.130465 0.233984 Cl\n0.575418 0.111160 0.432694 Cl\n0.888840 0.424582 0.233973 Cl\n0.535742 0.424582 0.099361 Cl\n0.241761 0.111295 0.766016 Cl\n0.241571 0.777558 0.099467 Cl\n",
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{
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"created_at": "2022-09-04T14:46:15.215623Z",
"structure_string": "Er1 Pb1 Au1\n1.0\n0.000000 3.408202 3.408202\n3.408202 0.000000 3.408202\n3.408202 3.408202 0.000000\nEr Pb Au\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Pb\n0.250000 0.250000 0.250000 Au\n",
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{
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"structure_string": "Pm16 Se24\n1.0\n-4.447942 4.447942 13.340214\n4.447942 -4.447942 13.340214\n4.447942 4.447942 -13.340214\nPm Se\n16 24\ndirect\n0.843589 0.952315 0.375438 Pm\n0.576877 0.468151 0.624562 Pm\n0.166856 0.166856 0.000000 Pm\n0.875000 0.506006 0.131006 Pm\n0.173123 0.297685 0.391273 Pm\n0.583144 0.083144 0.500000 Pm\n0.906411 0.781849 0.608727 Pm\n0.375000 0.743994 0.868994 Pm\n0.218151 0.826877 0.124562 Pm\n0.916856 0.416856 0.500000 Pm\n0.493994 0.625000 0.368994 Pm\n0.256006 0.125000 0.631006 Pm\n0.702315 0.093589 0.875438 Pm\n0.833144 0.833144 0.000000 Pm\n0.531849 0.156411 0.108727 Pm\n0.047685 0.423123 0.891273 Pm\n0.507679 0.112323 0.253397 Se\n0.073331 0.826456 0.607727 Se\n0.858926 0.254282 0.746603 Se\n0.891074 0.137677 0.895356 Se\n0.242321 0.995718 0.104644 Se\n0.676669 0.784396 0.253124 Se\n0.218728 0.465604 0.392273 Se\n0.842611 0.436256 0.246325 Se\n0.531272 0.423544 0.746876 Se\n0.403714 0.157389 0.593645 Se\n0.189931 0.596286 0.753675 Se\n0.215604 0.468728 0.892273 Se\n0.576456 0.323331 0.107727 Se\n0.004282 0.108926 0.246603 Se\n0.563744 0.810069 0.406355 Se\n0.173544 0.781272 0.246876 Se\n0.862323 0.757679 0.753397 Se\n0.745718 0.492321 0.604644 Se\n0.534396 0.926669 0.753124 Se\n0.560069 0.813744 0.906355 Se\n0.907389 0.653714 0.093645 Se\n0.346286 0.439931 0.253675 Se\n0.887677 0.141074 0.395356 Se\n0.186256 0.092611 0.746325 Se\n",
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{
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"structure_string": "Sr4 Pr4 Cu4 Se12\n1.0\n4.181160 0.000000 0.000000\n0.000000 11.104253 0.000000\n0.000000 0.000000 13.642817\nSr Pr Cu Se\n4 4 4 12\ndirect\n0.750000 0.215475 0.500148 Sr\n0.250000 0.784525 0.499852 Sr\n0.750000 0.715475 0.999852 Sr\n0.250000 0.284525 0.000148 Sr\n0.750000 0.481017 0.262818 Pr\n0.250000 0.518983 0.737182 Pr\n0.750000 0.981017 0.237182 Pr\n0.250000 0.018983 0.762818 Pr\n0.250000 0.233842 0.276643 Cu\n0.750000 0.766158 0.723357 Cu\n0.250000 0.733842 0.223357 Cu\n0.750000 0.266158 0.776643 Cu\n0.750000 0.102836 0.899211 Se\n0.250000 0.897164 0.100789 Se\n0.750000 0.602836 0.600789 Se\n0.250000 0.397164 0.399211 Se\n0.250000 0.052261 0.384135 Se\n0.750000 0.947739 0.615865 Se\n0.250000 0.552261 0.115865 Se\n0.750000 0.447739 0.884135 Se\n0.750000 0.237429 0.170147 Se\n0.250000 0.762571 0.829853 Se\n0.750000 0.737429 0.329853 Se\n0.250000 0.262571 0.670147 Se\n",
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{
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{
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{
"id": "mp-1212911",
"created_at": "2022-09-04T14:43:36.294709Z",
"structure_string": "Dy10 Ge4 Sb4\n1.0\n3.952332 -7.574591 0.000000\n3.952332 7.574591 0.000000\n0.000000 0.000000 7.934042\nDy Ge Sb\n10 4 4\ndirect\n0.036831 0.292884 0.336155 Dy\n0.963169 0.707116 0.663845 Dy\n0.463169 0.207116 0.836155 Dy\n0.792884 0.536831 0.163845 Dy\n0.536831 0.792884 0.163845 Dy\n0.207116 0.463169 0.836155 Dy\n0.707116 0.963169 0.663845 Dy\n0.292884 0.036831 0.336155 Dy\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.361628 0.361628 0.137221 Ge\n0.638372 0.638372 0.862779 Ge\n0.138372 0.138372 0.637221 Ge\n0.861628 0.861628 0.362779 Ge\n0.795061 0.204939 0.000000 Sb\n0.204939 0.795061 0.000000 Sb\n0.704939 0.295061 0.500000 Sb\n0.295061 0.704939 0.500000 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Dy",
"Ge",
"Sb"
],
"chemical_system": "Dy-Ge-Sb",
"density": 8.398340397066079,
"density_atomic": 0.037890942508202595,
"volume": 475.0475656841573,
"volume_molar": 15.893351712474118,
"formula_full": "Dy10 Ge4 Sb4",
"formula_reduced": "Dy5(GeSb)2",
"formula_anonymous": "A2B2C5",
"energy": -99.29786085,
"energy_per_atom": -5.516547825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.52986085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.504979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.176000Z",
"spacegroup": 64
}
]
}