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{
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{
"id": "mp-1220138",
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{
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{
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"created_at": "2022-09-04T14:39:15.637121Z",
"structure_string": "Zr10 Sn6 Se2\n1.0\n4.328341 -7.496907 0.000000\n4.328341 7.496907 0.000000\n0.000000 0.000000 6.083655\nZr Sn Se\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.736771 0.736771 0.750000 Zr\n0.263229 0.000000 0.750000 Zr\n0.000000 0.263229 0.750000 Zr\n0.263229 0.263229 0.250000 Zr\n0.736771 0.000000 0.250000 Zr\n0.000000 0.736771 0.250000 Zr\n0.394948 0.394948 0.750000 Sn\n0.605052 0.000000 0.750000 Sn\n0.000000 0.605052 0.750000 Sn\n0.605052 0.605052 0.250000 Sn\n0.394948 0.000000 0.250000 Sn\n0.000000 0.394948 0.250000 Sn\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
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"formula_full": "Zr10 Sn6 Se2",
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{
"id": "mp-27589",
"created_at": "2022-09-04T14:39:15.696893Z",
"structure_string": "Cu5 P2 O10\n1.0\n-5.342387 0.000000 0.000000\n2.046874 4.958281 0.000000\n-0.108439 -1.068681 -7.654942\nCu P O\n5 2 10\ndirect\n0.285397 0.622608 0.051813 Cu\n0.714603 0.377392 0.948187 Cu\n0.884205 0.749564 0.361197 Cu\n0.115795 0.250436 0.638803 Cu\n0.000000 0.000000 0.000000 Cu\n0.551749 0.842296 0.713399 P\n0.448251 0.157704 0.286601 P\n0.953469 0.681943 0.115225 O\n0.046531 0.318057 0.884775 O\n0.492501 0.102839 0.763449 O\n0.507499 0.897161 0.236551 O\n0.625662 0.750688 0.886798 O\n0.374338 0.249312 0.113202 O\n0.306543 0.620124 0.614560 O\n0.190620 0.098423 0.399105 O\n0.809380 0.901577 0.600895 O\n0.693457 0.379876 0.385440 O\n",
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"formula_full": "Cu5 P2 O10",
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{
"id": "mp-865119",
"created_at": "2022-09-04T14:39:15.699297Z",
"structure_string": "Na1 Pr1 Hg2\n1.0\n0.000000 3.763902 3.763902\n3.763902 0.000000 3.763902\n3.763902 3.763902 0.000000\nNa Pr Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"density": 8.798570800711515,
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{
"id": "mp-1094683",
"created_at": "2022-09-04T14:39:15.760192Z",
"structure_string": "Mg16 Al13\n1.0\n-5.262493 5.262493 5.262493\n5.262493 -5.262493 5.262493\n5.262493 5.262493 -5.262493\nMg Al\n16 13\ndirect\n0.316304 0.000000 0.602557 Mg\n0.602557 0.000000 0.316304 Mg\n0.397443 0.397443 0.713747 Mg\n0.713747 0.397443 0.397443 Mg\n0.000000 0.602557 0.316304 Mg\n0.316304 0.602557 0.000000 Mg\n0.655469 0.655469 0.655469 Mg\n0.000000 0.344531 0.000000 Mg\n0.000000 0.000000 0.344531 Mg\n0.344531 0.000000 0.000000 Mg\n0.000000 0.316304 0.602557 Mg\n0.683696 0.683696 0.286253 Mg\n0.602557 0.316304 0.000000 Mg\n0.286253 0.683696 0.683696 Mg\n0.397443 0.713747 0.397443 Mg\n0.683696 0.286253 0.683696 Mg\n0.000000 0.000000 0.000000 Al\n0.184782 0.184782 0.817599 Al\n0.000000 0.815218 0.632818 Al\n0.817599 0.184782 0.184782 Al\n0.632818 0.815218 0.000000 Al\n0.367182 0.182401 0.367182 Al\n0.184782 0.817599 0.184782 Al\n0.815218 0.000000 0.632818 Al\n0.632818 0.000000 0.815218 Al\n0.182401 0.367182 0.367182 Al\n0.367182 0.367182 0.182401 Al\n0.815218 0.632818 0.000000 Al\n0.000000 0.632818 0.815218 Al\n",
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"formula_full": "Mg16 Al13",
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{
"id": "mp-568295",
"created_at": "2022-09-04T14:39:15.676403Z",
"structure_string": "Pr16 B14 Cl14\n1.0\n7.793778 0.000000 0.000000\n-3.895658 8.363246 0.000000\n-1.956834 -1.342656 14.196028\nPr B Cl\n16 14 14\ndirect\n0.956611 0.838848 0.199542 Pr\n0.482350 0.838899 0.199547 Pr\n0.787913 0.283709 0.584423 Pr\n0.720654 0.728475 0.424042 Pr\n0.239033 0.579642 0.746029 Pr\n0.601050 0.719135 0.965876 Pr\n0.517650 0.161101 0.800453 Pr\n0.279346 0.271525 0.575958 Pr\n0.760967 0.420358 0.253971 Pr\n0.093614 0.703595 0.967962 Pr\n0.287624 0.420372 0.253574 Pr\n0.043389 0.161152 0.800458 Pr\n0.906386 0.296405 0.032038 Pr\n0.712376 0.579628 0.746426 Pr\n0.398950 0.280865 0.034124 Pr\n0.212087 0.716291 0.415577 Pr\n0.254095 0.461574 0.932937 B\n0.673952 0.461364 0.932999 B\n0.824872 0.422594 0.874502 B\n0.175128 0.577406 0.125498 B\n0.123240 0.630533 0.231276 B\n0.364586 0.355646 0.748536 B\n0.745905 0.538426 0.067063 B\n0.876760 0.369467 0.768724 B\n0.635414 0.644354 0.251464 B\n0.572263 0.578302 0.132120 B\n0.427737 0.421698 0.867880 B\n0.034939 0.422527 0.874514 B\n0.326048 0.538636 0.067001 B\n0.965061 0.577473 0.125486 B\n0.362760 0.119835 0.211182 Cl\n0.869523 0.134212 0.208112 Cl\n0.637240 0.880165 0.788818 Cl\n0.088543 0.969824 0.396796 Cl\n0.967005 0.637747 0.570143 Cl\n0.130477 0.865788 0.791888 Cl\n0.032995 0.362253 0.429857 Cl\n0.000000 0.000000 0.000000 Cl\n0.911457 0.030176 0.603204 Cl\n0.453161 0.631443 0.567700 Cl\n0.546839 0.368557 0.432300 Cl\n0.421031 0.031691 0.603663 Cl\n0.500000 0.000000 0.000000 Cl\n0.578969 0.968309 0.396337 Cl\n",
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{
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"structure_string": "Ce1 Gd3\n1.0\n5.029572 0.000000 0.000000\n0.000000 5.029572 0.000000\n0.000000 0.000000 5.029572\nCe Gd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n",
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{
"id": "mp-570558",
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"structure_string": "Rb2 Nb1 Cl6\n1.0\n-3.683446 3.683446 5.049926\n3.683446 -3.683446 5.049926\n3.683446 3.683446 -5.049926\nRb Nb Cl\n2 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Nb\n0.240776 0.240776 0.000000 Cl\n0.759224 0.759224 0.000000 Cl\n0.765280 0.234720 0.000000 Cl\n0.765280 0.765280 0.530560 Cl\n0.234720 0.765280 0.000000 Cl\n0.234720 0.234720 0.469440 Cl\n",
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"formula_full": "Rb2 Nb1 Cl6",
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{
"id": "mp-1225618",
"created_at": "2022-09-04T14:39:15.641520Z",
"structure_string": "Er2 Ga6 Cu11\n1.0\n4.891964 -4.371610 0.000000\n4.891964 4.371610 0.000000\n0.985359 0.000000 6.486243\nEr Ga Cu\n2 6 11\ndirect\n0.660540 0.660540 0.660540 Er\n0.339460 0.339460 0.339460 Er\n0.343943 0.853513 0.343943 Ga\n0.343943 0.343943 0.853513 Ga\n0.853513 0.343943 0.343943 Ga\n0.656057 0.146487 0.656057 Ga\n0.656057 0.656057 0.146487 Ga\n0.146487 0.656057 0.656057 Ga\n0.899695 0.899695 0.899695 Cu\n0.100305 0.100305 0.100305 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.704493 0.295507 0.000000 Cu\n0.000000 0.704493 0.295507 Cu\n0.295507 0.000000 0.704493 Cu\n0.000000 0.295507 0.704493 Cu\n0.704493 0.000000 0.295507 Cu\n0.295507 0.704493 0.000000 Cu\n",
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{
"id": "mp-1022584",
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"structure_string": "K1 Mg6 Zr1\n1.0\n3.332577 -5.772193 0.000000\n3.332577 5.772193 0.000000\n0.000000 0.000000 5.210529\nK Mg Zr\n1 6 1\ndirect\n0.000000 0.000000 0.500000 K\n0.645351 0.822675 0.000000 Mg\n0.177325 0.354649 0.000000 Mg\n0.177325 0.822675 0.000000 Mg\n0.979080 0.489540 0.500000 Mg\n0.510460 0.020920 0.500000 Mg\n0.510460 0.489540 0.500000 Mg\n0.666667 0.333333 0.000000 Zr\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -17.82125521,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1803896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.257000Z",
"spacegroup": 187
},
{
"id": "mp-676248",
"created_at": "2022-09-04T14:39:16.015061Z",
"structure_string": "Ga2 Cu2 Te4\n1.0\n-2.861972 2.861972 5.695729\n2.861972 -2.861972 5.695729\n2.861972 2.861972 -5.695729\nGa Cu Te\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.500000 0.500000 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n0.006494 0.506494 0.500000 Te\n0.743506 0.743506 0.000000 Te\n0.493506 0.993506 0.500000 Te\n0.256494 0.256494 0.000000 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"Cu",
"Te"
],
"chemical_system": "Cu-Ga-Te",
"density": 6.913458986050108,
"density_atomic": 0.04286964794294359,
"volume": 186.61221595865268,
"volume_molar": 14.04756290048156,
"formula_full": "Ga2 Cu2 Te4",
"formula_reduced": "GaCuTe2",
"formula_anonymous": "ABC2",
"energy": -29.15973567,
"energy_per_atom": -3.64496695875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.47173567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.195000Z",
"spacegroup": 141
}
]
}