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{
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{
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{
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"structure_string": "Ba3 Cd1 Hg10\n1.0\n-2.682622 5.122339 7.703465\n2.682622 -5.122339 7.703465\n2.682622 5.122339 -7.703465\nBa Cd Hg\n3 1 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.706369 0.706369 0.000000 Ba\n0.293631 0.293631 0.000000 Ba\n0.500000 0.000000 0.500000 Cd\n0.152015 0.859939 0.292076 Hg\n0.847985 0.140061 0.707924 Hg\n0.432137 0.140061 0.292076 Hg\n0.567863 0.859939 0.707924 Hg\n0.015167 0.658683 0.356484 Hg\n0.984833 0.341317 0.643516 Hg\n0.697801 0.341317 0.356484 Hg\n0.302199 0.658683 0.643516 Hg\n0.675536 0.500000 0.175536 Hg\n0.324464 0.500000 0.824464 Hg\n",
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"density": 9.923064994225262,
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"volume": 423.42247262822536,
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"formula_full": "Ba3 Cd1 Hg10",
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{
"id": "mp-1095738",
"created_at": "2022-09-04T14:47:59.402440Z",
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{
"id": "mp-1093582",
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{
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"structure_string": "Ba8 Cd4 Ge40\n1.0\n7.793041 -7.795627 0.000000\n7.793041 7.795627 0.000000\n0.000000 0.000000 10.955655\nBa Cd Ge\n8 4 40\ndirect\n0.500435 0.999366 0.250000 Ba\n0.999366 0.500435 0.750000 Ba\n0.755247 0.503012 0.250000 Ba\n0.503012 0.755247 0.750000 Ba\n0.997354 0.997354 0.500000 Ba\n0.245105 0.502825 0.250000 Ba\n0.502825 0.245105 0.750000 Ba\n0.997354 0.997354 0.000000 Ba\n0.499799 0.499799 0.500000 Cd\n0.249573 0.000080 0.750000 Cd\n0.000080 0.249573 0.250000 Cd\n0.499799 0.499799 0.000000 Cd\n0.499883 0.698104 0.364500 Ge\n0.621221 0.000120 0.571424 Ge\n0.820741 0.879426 0.250000 Ge\n0.499863 0.302210 0.135545 Ge\n0.389167 0.000065 0.950510 Ge\n0.199785 0.110689 0.250000 Ge\n0.499863 0.302210 0.364455 Ge\n0.389167 0.000065 0.549490 Ge\n0.499883 0.698104 0.135500 Ge\n0.621221 0.000120 0.928576 Ge\n0.799706 0.110663 0.250000 Ge\n0.178627 0.879239 0.250000 Ge\n0.698104 0.499883 0.864500 Ge\n0.000120 0.621221 0.071424 Ge\n0.879426 0.820741 0.750000 Ge\n0.302210 0.499863 0.635545 Ge\n0.000065 0.389167 0.450510 Ge\n0.110689 0.199785 0.750000 Ge\n0.302210 0.499863 0.864455 Ge\n0.000065 0.389167 0.049490 Ge\n0.698104 0.499883 0.635500 Ge\n0.000120 0.621221 0.428576 Ge\n0.110663 0.799706 0.750000 Ge\n0.879239 0.178627 0.750000 Ge\n0.684943 0.820427 0.433045 Ge\n0.316706 0.184280 0.066619 Ge\n0.316706 0.184280 0.433381 Ge\n0.684943 0.820427 0.066955 Ge\n0.681780 0.180983 0.063436 Ge\n0.313797 0.817041 0.429923 Ge\n0.313797 0.817041 0.070077 Ge\n0.681780 0.180983 0.436564 Ge\n0.820427 0.684943 0.933045 Ge\n0.184280 0.316706 0.566619 Ge\n0.184280 0.316706 0.933381 Ge\n0.820427 0.684943 0.566955 Ge\n0.180983 0.681780 0.563436 Ge\n0.817041 0.313797 0.929923 Ge\n0.817041 0.313797 0.570077 Ge\n0.180983 0.681780 0.936564 Ge\n",
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{
"id": "mp-1214704",
"created_at": "2022-09-04T14:40:05.403878Z",
"structure_string": "Ba8 Cd22 Ge24\n1.0\n11.559220 0.000000 0.000000\n0.000000 11.559220 0.000000\n0.000000 0.000000 11.559220\nBa Cd Ge\n8 22 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.000000 0.500000 Ba\n0.750000 0.000000 0.500000 Ba\n0.500000 0.250000 0.000000 Ba\n0.500000 0.750000 0.000000 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.178862 0.178862 0.178862 Cd\n0.821138 0.821138 0.821138 Cd\n0.821138 0.821138 0.178862 Cd\n0.821138 0.178862 0.821138 Cd\n0.678862 0.678862 0.321138 Cd\n0.178862 0.178862 0.821138 Cd\n0.178862 0.821138 0.178862 Cd\n0.321138 0.321138 0.678862 Cd\n0.178862 0.821138 0.821138 Cd\n0.321138 0.321138 0.321138 Cd\n0.821138 0.178862 0.178862 Cd\n0.678862 0.678862 0.678862 Cd\n0.678862 0.321138 0.678862 Cd\n0.321138 0.678862 0.321138 Cd\n0.321138 0.678862 0.678862 Cd\n0.678862 0.321138 0.321138 Cd\n0.250000 0.500000 0.000000 Cd\n0.750000 0.500000 0.000000 Cd\n0.000000 0.250000 0.500000 Cd\n0.000000 0.750000 0.500000 Cd\n0.500000 0.000000 0.250000 Cd\n0.500000 0.000000 0.750000 Cd\n0.000000 0.104872 0.317190 Ge\n0.000000 0.895128 0.682810 Ge\n0.000000 0.895128 0.317190 Ge\n0.000000 0.104872 0.682810 Ge\n0.317190 0.000000 0.104872 Ge\n0.604872 0.500000 0.182810 Ge\n0.682810 0.000000 0.895128 Ge\n0.395128 0.500000 0.817190 Ge\n0.317190 0.000000 0.895128 Ge\n0.395128 0.500000 0.182810 Ge\n0.682810 0.000000 0.104872 Ge\n0.604872 0.500000 0.817190 Ge\n0.104872 0.317190 0.000000 Ge\n0.500000 0.817190 0.395128 Ge\n0.895128 0.682810 0.000000 Ge\n0.500000 0.182810 0.604872 Ge\n0.104872 0.682810 0.000000 Ge\n0.500000 0.182810 0.395128 Ge\n0.895128 0.317190 0.000000 Ge\n0.500000 0.817190 0.604872 Ge\n0.182810 0.604872 0.500000 Ge\n0.817190 0.395128 0.500000 Ge\n0.182810 0.395128 0.500000 Ge\n0.817190 0.604872 0.500000 Ge\n",
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{
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{
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{
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{
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{
"id": "mp-655147",
"created_at": "2022-09-04T14:40:07.155298Z",
"structure_string": "Ba11 Cd8 Bi14\n1.0\n2.512617 14.389471 0.000000\n-2.512617 14.389471 0.000000\n0.000000 0.421554 17.203366\nBa Cd Bi\n11 8 14\ndirect\n0.252899 0.252899 0.701812 Ba\n0.618359 0.618359 0.840234 Ba\n0.855655 0.855655 0.534373 Ba\n0.345134 0.345134 0.900622 Ba\n0.009222 0.009222 0.633720 Ba\n0.500000 0.500000 0.000000 Ba\n0.747101 0.747101 0.298188 Ba\n0.654866 0.654866 0.099378 Ba\n0.144345 0.144345 0.465627 Ba\n0.381641 0.381641 0.159766 Ba\n0.990778 0.990778 0.366280 Ba\n0.202593 0.202593 0.959266 Cd\n0.628150 0.628150 0.611731 Cd\n0.797407 0.797407 0.040734 Cd\n0.405894 0.405894 0.685375 Cd\n0.371850 0.371850 0.388269 Cd\n0.060182 0.060182 0.157366 Cd\n0.939818 0.939818 0.842634 Cd\n0.594106 0.594106 0.314625 Cd\n0.442815 0.442815 0.517508 Bi\n0.094229 0.094229 0.987350 Bi\n0.850795 0.850795 0.738729 Bi\n0.905771 0.905771 0.012650 Bi\n0.149205 0.149205 0.261271 Bi\n0.129964 0.129964 0.699437 Bi\n0.743040 0.743040 0.882776 Bi\n0.557185 0.557185 0.482492 Bi\n0.271165 0.271165 0.460464 Bi\n0.509698 0.509698 0.208966 Bi\n0.728835 0.728835 0.539536 Bi\n0.870036 0.870036 0.300563 Bi\n0.490302 0.490302 0.791034 Bi\n0.256960 0.256960 0.117224 Bi\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Bi"
],
"chemical_system": "Ba-Bi-Cd",
"density": 7.122274000551964,
"density_atomic": 0.02652768751631427,
"volume": 1243.9832902775759,
"volume_molar": 22.701340839816673,
"formula_full": "Ba11 Cd8 Bi14",
"formula_reduced": "Ba11(Cd4Bi7)2",
"formula_anonymous": "A8B11C14",
"energy": -102.79685719,
"energy_per_atom": -3.1150562784848486,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.79685719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024736,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.846000Z",
"spacegroup": 12
}
]
}