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{
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{
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{
"id": "mp-1220025",
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{
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"structure_string": "Tl2 Mo1 Cl6\n1.0\n0.000000 5.031372 5.031372\n5.031372 0.000000 5.031372\n5.031372 5.031372 0.000000\nTl Mo Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Mo\n0.238003 0.761997 0.238003 Cl\n0.238003 0.761997 0.761997 Cl\n0.761997 0.238003 0.238003 Cl\n0.761997 0.761997 0.238003 Cl\n0.238003 0.238003 0.761997 Cl\n0.761997 0.238003 0.761997 Cl\n",
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"formula_full": "Tl2 Mo1 Cl6",
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{
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"spacegroup": 63
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{
"id": "mp-1112124",
"created_at": "2022-09-04T14:41:27.415232Z",
"structure_string": "Cs2 Rb1 Pr1 Cl6\n1.0\n0.000000 5.901207 5.901207\n5.901207 0.000000 5.901207\n5.901207 5.901207 0.000000\nCs Rb Pr Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Pr\n0.766546 0.233454 0.233454 Cl\n0.233454 0.233454 0.766546 Cl\n0.233454 0.766546 0.766546 Cl\n0.233454 0.766546 0.233454 Cl\n0.766546 0.233454 0.766546 Cl\n0.766546 0.766546 0.233454 Cl\n",
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"elements": [
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{
"id": "mp-567369",
"created_at": "2022-09-04T14:39:47.427009Z",
"structure_string": "Nd4 Mg3 Co2\n1.0\n3.850357 0.000000 0.000000\n0.000000 7.626434 0.000000\n0.000000 2.815091 7.820211\nNd Mg Co\n4 3 2\ndirect\n0.500000 0.601964 0.182112 Nd\n0.500000 0.903248 0.725202 Nd\n0.500000 0.096752 0.274798 Nd\n0.500000 0.398036 0.817888 Nd\n0.000000 0.706269 0.501636 Mg\n0.000000 0.293731 0.498364 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.351996 0.105514 Co\n0.000000 0.648004 0.894486 Co\n",
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"formula_full": "Nd4 Mg3 Co2",
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"energy": -39.04887996,
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{
"id": "mp-1196482",
"created_at": "2022-09-04T14:41:56.388190Z",
"structure_string": "Hg24 N8 O40\n1.0\n6.617151 0.000000 0.000000\n0.000000 11.487328 0.000000\n0.000000 0.000000 16.635892\nHg N O\n24 8 40\ndirect\n0.807001 0.411488 0.081538 Hg\n0.307001 0.088512 0.918462 Hg\n0.192999 0.911488 0.418462 Hg\n0.692999 0.588512 0.581538 Hg\n0.192999 0.588512 0.918462 Hg\n0.692999 0.911488 0.081538 Hg\n0.807001 0.088512 0.581538 Hg\n0.307001 0.411488 0.418462 Hg\n0.805107 0.124212 0.036018 Hg\n0.305107 0.375788 0.963982 Hg\n0.194893 0.624212 0.463982 Hg\n0.694893 0.875788 0.536018 Hg\n0.194893 0.875788 0.963982 Hg\n0.694893 0.624212 0.036018 Hg\n0.805107 0.375788 0.536018 Hg\n0.305107 0.124212 0.463982 Hg\n0.532193 0.255509 0.249429 Hg\n0.032193 0.244491 0.750571 Hg\n0.467807 0.755509 0.250571 Hg\n0.967807 0.744491 0.749429 Hg\n0.467807 0.744491 0.750571 Hg\n0.967807 0.755509 0.249429 Hg\n0.532193 0.244491 0.749429 Hg\n0.032193 0.255509 0.250571 Hg\n0.706560 0.009483 0.329737 N\n0.206560 0.490517 0.670263 N\n0.293440 0.509483 0.170263 N\n0.793440 0.990517 0.829737 N\n0.293440 0.990517 0.670263 N\n0.793440 0.509483 0.329737 N\n0.706560 0.490517 0.829737 N\n0.206560 0.009483 0.170263 N\n0.585514 0.004023 0.270818 O\n0.085514 0.495977 0.729182 O\n0.414486 0.504023 0.229182 O\n0.914486 0.995977 0.770818 O\n0.414486 0.995977 0.729182 O\n0.914486 0.504023 0.270818 O\n0.585514 0.495977 0.770818 O\n0.085514 0.004023 0.229182 O\n0.727418 0.415411 0.361243 O\n0.227418 0.084589 0.638757 O\n0.272582 0.915411 0.138757 O\n0.772582 0.584589 0.861243 O\n0.272582 0.584589 0.638757 O\n0.772582 0.915411 0.361243 O\n0.727418 0.084589 0.861243 O\n0.227418 0.415411 0.138757 O\n0.757882 0.107125 0.358442 O\n0.257882 0.392875 0.641558 O\n0.242118 0.607125 0.141558 O\n0.742118 0.892875 0.858442 O\n0.242118 0.892875 0.641558 O\n0.742118 0.607125 0.358442 O\n0.757882 0.392875 0.858442 O\n0.257882 0.107125 0.141558 O\n0.781895 0.256735 0.174555 O\n0.281895 0.243265 0.825445 O\n0.218105 0.756735 0.325445 O\n0.718105 0.743265 0.674555 O\n0.218105 0.743265 0.825445 O\n0.718105 0.756735 0.174555 O\n0.781895 0.243265 0.674555 O\n0.281895 0.256735 0.325445 O\n0.963862 0.220357 0.504372 O\n0.463862 0.279643 0.495628 O\n0.036138 0.720357 0.995628 O\n0.536138 0.779643 0.004372 O\n0.036138 0.779643 0.495628 O\n0.536138 0.720357 0.504372 O\n0.963862 0.279643 0.004372 O\n0.463862 0.220357 0.995628 O\n",
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],
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"volume": 1264.5504461551477,
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"formula_full": "Hg24 N8 O40",
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"energy": -312.38610438,
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{
"id": "mp-1212313",
"created_at": "2022-09-04T14:43:12.509543Z",
"structure_string": "Li3 Pt1 F6\n1.0\n-3.717751 -6.519991 0.034623\n-3.264852 6.226757 -0.539932\n-1.435621 1.072653 -11.349923\nLi Pt F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Pt\n0.983367 0.275861 0.945893 F\n0.016633 0.724139 0.054107 F\n0.932185 0.942467 0.654634 F\n0.067815 0.057533 0.345366 F\n0.699915 0.793660 0.977928 F\n0.300085 0.206340 0.022072 F\n",
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"volume": 497.33020161611086,
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"formula_full": "Li3 Pt1 F6",
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"formula_anonymous": "AB3C6",
"energy": -43.38589667,
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{
"id": "mp-1112919",
"created_at": "2022-09-04T14:47:29.701607Z",
"structure_string": "Cs2 Y1 Au1 Cl6\n1.0\n0.000000 5.437051 5.437051\n5.437051 0.000000 5.437051\n5.437051 5.437051 0.000000\nCs Y Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Au\n0.756154 0.243846 0.243846 Cl\n0.243846 0.243846 0.756154 Cl\n0.243846 0.756154 0.756154 Cl\n0.243846 0.756154 0.243846 Cl\n0.756154 0.243846 0.756154 Cl\n0.756154 0.756154 0.243846 Cl\n",
"nsites": 10,
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{
"id": "mp-802479",
"created_at": "2022-09-04T14:46:55.503429Z",
"structure_string": "Li14 Mn2 O8 F4\n1.0\n5.428000 0.000000 0.000000\n-2.487755 -5.215282 0.000000\n0.494126 2.679187 -9.662131\nLi Mn O F\n14 2 8 4\ndirect\n0.053415 0.199008 0.765303 Li\n0.484910 0.123536 0.252024 Li\n0.531671 0.434368 0.611224 Li\n0.967878 0.565616 0.883636 Li\n0.053963 0.233515 0.556161 Li\n0.527737 0.249018 0.041752 Li\n0.958137 0.306617 0.335840 Li\n0.473826 0.814229 0.941495 Li\n0.957837 0.726766 0.469359 Li\n0.988875 0.395501 0.109921 Li\n0.492545 0.590235 0.382984 Li\n0.474603 0.843159 0.727292 Li\n0.004138 0.846090 0.252627 Li\n0.527673 0.689161 0.171893 Li\n0.003096 0.922978 0.039372 Mn\n0.503934 0.008119 0.493415 Mn\n0.249354 0.566525 0.598026 O\n0.293036 0.841382 0.198346 O\n0.160194 0.836909 0.963384 O\n0.670325 0.879157 0.434385 O\n0.696160 0.523332 0.108381 O\n0.340219 0.160960 0.539390 O\n0.827241 0.114471 0.060449 O\n0.776664 0.452291 0.389025 O\n0.835184 0.883031 0.710564 F\n0.290092 0.497854 0.891213 F\n0.684763 0.139031 0.786577 F\n0.172531 0.157141 0.285962 F\n",
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"formula_full": "Li14 Mn2 O8 F4",
"formula_reduced": "Li7Mn(O2F)2",
"formula_anonymous": "AB2C4D7",
"energy": -121.47797472,
"energy_per_atom": -4.338499097142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.79797472,
"band_gap": 0.3401,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.624000Z",
"spacegroup": 1
},
{
"id": "mp-678007",
"created_at": "2022-09-04T14:40:57.104296Z",
"structure_string": "Sr6 As8\n1.0\n0.000000 7.504869 9.033484\n3.021388 0.000000 9.033484\n3.021388 7.504869 0.000000\nSr As\n6 8\ndirect\n0.893789 0.444914 0.100735 Sr\n0.555051 0.114006 0.452843 Sr\n0.136327 0.692664 0.367787 Sr\n0.807129 0.356976 0.684041 Sr\n0.512726 0.988047 0.991307 Sr\n0.252114 0.742607 0.746394 Sr\n0.924457 0.584420 0.400197 As\n0.087650 0.405140 0.590770 As\n0.846194 0.155338 0.326141 As\n0.666324 0.333861 0.162965 As\n0.968881 0.686919 0.861714 As\n0.487834 0.851045 0.677155 As\n0.566065 0.278657 0.766301 As\n0.387784 0.771301 0.280964 As\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Sr",
"As"
],
"chemical_system": "As-Sr",
"density": 4.560395953817337,
"density_atomic": 0.03417378985146692,
"volume": 409.6706879994771,
"volume_molar": 17.6221039169921,
"formula_full": "Sr6 As8",
"formula_reduced": "Sr3As4",
"formula_anonymous": "A3B4",
"energy": -60.73772187,
"energy_per_atom": -4.338408705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.73772187,
"band_gap": 0.6520000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.407000Z",
"spacegroup": 1
}
]
}