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{
"id": "mp-860872",
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{
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{
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"created_at": "2022-09-04T14:39:37.053048Z",
"structure_string": "K2 Na1 Sc1 Br6\n1.0\n0.000000 5.544307 5.544307\n5.544307 0.000000 5.544307\n5.544307 5.544307 0.000000\nK Na Sc Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.760862 0.239138 0.239138 Br\n0.239138 0.239138 0.760862 Br\n0.239138 0.760862 0.760862 Br\n0.239138 0.760862 0.239138 Br\n0.760862 0.239138 0.760862 Br\n0.760862 0.760862 0.239138 Br\n",
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{
"id": "mp-887354",
"created_at": "2022-09-04T14:39:37.068853Z",
"structure_string": "Fe10 O1 F19\n1.0\n3.372420 -3.408916 0.000000\n3.372420 3.408916 0.000000\n0.000000 0.000000 16.563077\nFe O F\n10 1 19\ndirect\n0.009369 0.009369 0.595289 Fe\n0.009369 0.009369 0.404711 Fe\n0.999503 0.999503 0.200859 Fe\n0.000086 0.000086 0.000000 Fe\n0.999503 0.999503 0.799141 Fe\n0.475246 0.475246 0.500000 Fe\n0.499854 0.499854 0.099874 Fe\n0.502381 0.502381 0.300135 Fe\n0.499854 0.499854 0.900126 Fe\n0.502381 0.502381 0.699865 Fe\n0.204717 0.204717 0.500000 O\n0.201001 0.201001 0.300029 F\n0.198859 0.198859 0.100139 F\n0.198859 0.198859 0.899861 F\n0.201001 0.201001 0.699971 F\n0.694688 0.308369 0.596331 F\n0.694688 0.308369 0.403669 F\n0.699776 0.300460 0.200108 F\n0.700032 0.299908 0.000000 F\n0.699776 0.300460 0.799892 F\n0.308369 0.694688 0.596331 F\n0.308369 0.694688 0.403669 F\n0.300460 0.699776 0.200108 F\n0.299908 0.700032 0.000000 F\n0.300460 0.699776 0.799892 F\n0.782055 0.782055 0.500000 F\n0.800904 0.800904 0.100173 F\n0.803816 0.803816 0.302600 F\n0.803816 0.803816 0.697400 F\n0.800904 0.800904 0.899827 F\n",
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{
"id": "mp-1181119",
"created_at": "2022-09-04T14:39:37.074120Z",
"structure_string": "Hg8 Cl4 O4\n1.0\n3.703173 6.259977 0.000000\n-3.703173 6.259977 0.000000\n0.000000 2.854340 9.318572\nHg Cl O\n8 4 4\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.696593 0.303407 0.250000 Hg\n0.303407 0.696593 0.750000 Hg\n0.285045 0.806066 0.110307 Hg\n0.193934 0.714955 0.389693 Hg\n0.714955 0.193934 0.889693 Hg\n0.806066 0.285045 0.610307 Hg\n0.349433 0.009584 0.873926 Cl\n0.990416 0.650567 0.626074 Cl\n0.650567 0.990416 0.126074 Cl\n0.009584 0.349433 0.373926 Cl\n0.772447 0.399287 0.035404 O\n0.600713 0.227553 0.464595 O\n0.227553 0.600713 0.964596 O\n0.399287 0.772447 0.535404 O\n",
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"density": 6.958708225805693,
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"formula_full": "Hg8 Cl4 O4",
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{
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{
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{
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{
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{
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{
"id": "mp-698644",
"created_at": "2022-09-04T14:39:37.085317Z",
"structure_string": "Tm16 Pb8 S32\n1.0\n13.377381 0.000000 0.000000\n0.000000 10.259640 0.000000\n0.000000 4.584221 10.786223\nTm Pb S\n16 8 32\ndirect\n0.297129 0.947202 0.581277 Tm\n0.738267 0.812895 0.882608 Tm\n0.604311 0.819674 0.177568 Tm\n0.995549 0.677917 0.515852 Tm\n0.629630 0.710196 0.597278 Tm\n0.096108 0.535789 0.843086 Tm\n0.188092 0.692123 0.140433 Tm\n0.772753 0.426265 0.456680 Tm\n0.272753 0.573735 0.543320 Tm\n0.688092 0.307877 0.859567 Tm\n0.596108 0.464211 0.156914 Tm\n0.129630 0.289804 0.402722 Tm\n0.495549 0.322083 0.484148 Tm\n0.104311 0.180326 0.822432 Tm\n0.238267 0.187105 0.117392 Tm\n0.797129 0.052798 0.418723 Tm\n0.989269 0.947971 0.663094 Pb\n0.924723 0.001558 0.074877 Pb\n0.432884 0.567518 0.834168 Pb\n0.400249 0.606541 0.288306 Pb\n0.900249 0.393459 0.711694 Pb\n0.932884 0.432482 0.165832 Pb\n0.424723 0.998442 0.925123 Pb\n0.489269 0.052029 0.336906 Pb\n0.726398 0.920314 0.644178 S\n0.330550 0.817376 0.824363 S\n0.261059 0.633245 0.949632 S\n0.055271 0.741528 0.938196 S\n0.196447 0.985425 0.024290 S\n0.421808 0.923331 0.189398 S\n0.428879 0.739213 0.557742 S\n0.671040 0.875467 0.368594 S\n0.159461 0.737430 0.615627 S\n0.949805 0.922406 0.369500 S\n0.922255 0.651186 0.738545 S\n0.657479 0.577672 0.835872 S\n0.556531 0.731584 0.997495 S\n0.913300 0.732635 0.021972 S\n0.745083 0.609262 0.235135 S\n0.119872 0.569797 0.387601 S\n0.619872 0.430203 0.612399 S\n0.245083 0.390738 0.764865 S\n0.413300 0.267365 0.978028 S\n0.056531 0.268416 0.002505 S\n0.157479 0.422328 0.164128 S\n0.422255 0.348814 0.261455 S\n0.449805 0.077594 0.630500 S\n0.659461 0.262570 0.384373 S\n0.171040 0.124533 0.631406 S\n0.928879 0.260787 0.442258 S\n0.921808 0.076669 0.810602 S\n0.696447 0.014575 0.975710 S\n0.555271 0.258472 0.061804 S\n0.761059 0.366755 0.050368 S\n0.830550 0.182624 0.175637 S\n0.226398 0.079686 0.355822 S\n",
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"nelements": 3,
"elements": [
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"Pb",
"S"
],
"chemical_system": "Pb-S-Tm",
"density": 6.042176629973366,
"density_atomic": 0.03782817710641056,
"volume": 1480.3779691120762,
"volume_molar": 15.919722335706886,
"formula_full": "Tm16 Pb8 S32",
"formula_reduced": "Tm2PbS4",
"formula_anonymous": "AB2C4",
"energy": -319.17972087,
"energy_per_atom": -5.699637872678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.08372087,
"band_gap": 0.5497000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.148000Z",
"spacegroup": 4
},
{
"id": "mp-863259",
"created_at": "2022-09-04T14:39:37.111775Z",
"structure_string": "Pm4 S6\n1.0\n6.621458 -3.569402 0.000000\n6.621458 3.569402 0.000000\n4.697316 0.000000 5.875335\nPm S\n4 6\ndirect\n0.853039 0.853039 0.853039 Pm\n0.646961 0.646961 0.646961 Pm\n0.353039 0.353039 0.353039 Pm\n0.146961 0.146961 0.146961 Pm\n0.953638 0.250000 0.546362 S\n0.250000 0.546362 0.953638 S\n0.546362 0.953638 0.250000 S\n0.453638 0.046362 0.750000 S\n0.750000 0.453638 0.046362 S\n0.046362 0.750000 0.453638 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Pm",
"S"
],
"chemical_system": "Pm-S",
"density": 4.618213629262718,
"density_atomic": 0.03600711110291642,
"volume": 277.7229189927998,
"volume_molar": 16.72486510452718,
"formula_full": "Pm4 S6",
"formula_reduced": "Pm2S3",
"formula_anonymous": "A2B3",
"energy": -67.04393633,
"energy_per_atom": -6.704393633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.02593633,
"band_gap": 2.4211,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.880000Z",
"spacegroup": 167
}
]
}