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{
"id": "mp-1016616",
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"structure_string": "Mg12 Cr2 Sb2\n1.0\n5.164354 0.000000 0.000000\n0.000000 6.217648 0.000000\n0.000000 0.000000 10.877643\nMg Cr Sb\n12 2 2\ndirect\n0.500000 0.249347 0.416488 Mg\n0.500000 0.750653 0.416488 Mg\n0.000000 0.758021 0.083045 Mg\n0.000000 0.241979 0.083045 Mg\n0.000000 0.000000 0.330658 Mg\n0.000000 0.500000 0.335601 Mg\n0.500000 0.749347 0.916488 Mg\n0.500000 0.250653 0.916488 Mg\n0.000000 0.258021 0.583045 Mg\n0.000000 0.741979 0.583045 Mg\n0.000000 0.500000 0.830658 Mg\n0.000000 0.000000 0.835601 Mg\n0.500000 0.000000 0.167058 Cr\n0.500000 0.500000 0.667058 Cr\n0.500000 0.500000 0.167612 Sb\n0.500000 0.000000 0.667612 Sb\n",
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{
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"structure_string": "Mg12 Cr2 Mo2\n1.0\n4.930163 0.000000 0.000000\n0.000000 5.950221 0.000000\n0.000000 0.000000 10.760189\nMg Cr Mo\n12 2 2\ndirect\n0.500000 0.250707 0.419025 Mg\n0.500000 0.749293 0.419025 Mg\n0.000000 0.745022 0.087670 Mg\n0.000000 0.254978 0.087670 Mg\n0.000000 0.000000 0.324970 Mg\n0.000000 0.500000 0.323476 Mg\n0.500000 0.750707 0.919025 Mg\n0.500000 0.249293 0.919025 Mg\n0.000000 0.245022 0.587670 Mg\n0.000000 0.754978 0.587670 Mg\n0.000000 0.500000 0.824970 Mg\n0.000000 0.000000 0.823476 Mg\n0.500000 0.000000 0.167435 Cr\n0.500000 0.500000 0.667435 Cr\n0.500000 0.500000 0.170725 Mo\n0.500000 0.000000 0.670725 Mo\n",
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{
"id": "mp-1016618",
"created_at": "2022-09-04T14:48:16.099188Z",
"structure_string": "Ba2 Mg12 Sb2\n1.0\n5.394820 0.000000 0.000000\n0.000000 6.680354 0.000000\n0.000000 0.000000 12.307267\nBa Mg Sb\n2 12 2\ndirect\n0.500000 0.000000 0.172793 Ba\n0.500000 0.500000 0.672793 Ba\n0.500000 0.247687 0.421200 Mg\n0.500000 0.752313 0.421200 Mg\n0.000000 0.734817 0.073447 Mg\n0.000000 0.265183 0.073447 Mg\n0.000000 0.000000 0.350110 Mg\n0.000000 0.500000 0.334301 Mg\n0.500000 0.747687 0.921200 Mg\n0.500000 0.252313 0.921200 Mg\n0.000000 0.234817 0.573447 Mg\n0.000000 0.765183 0.573447 Mg\n0.000000 0.500000 0.850110 Mg\n0.000000 0.000000 0.834301 Mg\n0.500000 0.500000 0.153500 Sb\n0.500000 0.000000 0.653500 Sb\n",
"nsites": 16,
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"density": 3.0318453542701524,
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"formula_full": "Ba2 Mg12 Sb2",
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{
"id": "mp-1016619",
"created_at": "2022-09-04T14:41:35.372034Z",
"structure_string": "Mg12 Cr2 Cd2\n1.0\n5.007285 0.000000 0.000000\n0.000000 6.271044 0.000000\n0.000000 0.000000 10.893411\nMg Cr Cd\n12 2 2\ndirect\n0.500000 0.248315 0.416652 Mg\n0.500000 0.751685 0.416652 Mg\n0.000000 0.755933 0.085391 Mg\n0.000000 0.244067 0.085391 Mg\n0.000000 0.000000 0.329210 Mg\n0.000000 0.500000 0.333274 Mg\n0.500000 0.748315 0.916652 Mg\n0.500000 0.251685 0.916652 Mg\n0.000000 0.255933 0.585391 Mg\n0.000000 0.744067 0.585391 Mg\n0.000000 0.500000 0.829210 Mg\n0.000000 0.000000 0.833274 Mg\n0.500000 0.000000 0.167478 Cr\n0.500000 0.500000 0.667478 Cr\n0.500000 0.500000 0.165948 Cd\n0.500000 0.000000 0.665948 Cd\n",
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"formula_full": "Mg12 Cr2 Cd2",
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{
"id": "mp-1016620",
"created_at": "2022-09-04T14:48:13.090819Z",
"structure_string": "Mg12 Cr2 Bi2\n1.0\n5.207084 0.000000 0.000000\n0.000000 6.339361 0.000000\n0.000000 0.000000 11.035442\nMg Cr Bi\n12 2 2\ndirect\n0.500000 0.749032 0.916346 Mg\n0.500000 0.250968 0.916346 Mg\n0.000000 0.260896 0.582423 Mg\n0.000000 0.739104 0.582423 Mg\n0.000000 0.500000 0.830355 Mg\n0.000000 0.000000 0.837826 Mg\n0.500000 0.249032 0.416346 Mg\n0.500000 0.750968 0.416346 Mg\n0.000000 0.760896 0.082423 Mg\n0.000000 0.239104 0.082423 Mg\n0.000000 0.000000 0.330355 Mg\n0.000000 0.500000 0.337826 Mg\n0.500000 0.500000 0.666808 Cr\n0.500000 0.000000 0.166808 Cr\n0.500000 0.000000 0.667468 Bi\n0.500000 0.500000 0.167468 Bi\n",
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"elements": [
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"density": 3.7088321301910367,
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"volume": 364.2753632864035,
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"formula_full": "Mg12 Cr2 Bi2",
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{
"id": "mp-1016621",
"created_at": "2022-09-04T14:40:05.929005Z",
"structure_string": "Mg12 Cr2 B2\n1.0\n4.711999 0.000000 0.000000\n0.000000 6.020073 0.000000\n0.000000 0.000000 10.581141\nMg Cr B\n12 2 2\ndirect\n0.500000 0.248868 0.419274 Mg\n0.500000 0.751132 0.419274 Mg\n0.000000 0.745578 0.087261 Mg\n0.000000 0.254422 0.087261 Mg\n0.000000 0.000000 0.328053 Mg\n0.000000 0.500000 0.321463 Mg\n0.500000 0.748868 0.919274 Mg\n0.500000 0.251132 0.919274 Mg\n0.000000 0.245578 0.587261 Mg\n0.000000 0.754422 0.587261 Mg\n0.000000 0.500000 0.828053 Mg\n0.000000 0.000000 0.821463 Mg\n0.500000 0.000000 0.169786 Cr\n0.500000 0.500000 0.669786 Cr\n0.500000 0.500000 0.167624 B\n0.500000 0.000000 0.667624 B\n",
"nsites": 16,
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{
"id": "mp-1016622",
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"structure_string": "Mg12 Nb2 Mo2\n1.0\n4.980077 0.000000 0.000000\n0.000000 5.759181 0.000000\n0.000000 0.000000 11.066088\nMg Nb Mo\n12 2 2\ndirect\n0.500000 0.249676 0.423148 Mg\n0.500000 0.750324 0.423148 Mg\n0.000000 0.746599 0.086252 Mg\n0.000000 0.253401 0.086252 Mg\n0.000000 0.000000 0.319812 Mg\n0.000000 0.500000 0.315710 Mg\n0.500000 0.749676 0.923148 Mg\n0.500000 0.250324 0.923148 Mg\n0.000000 0.246599 0.586252 Mg\n0.000000 0.753401 0.586252 Mg\n0.000000 0.500000 0.819812 Mg\n0.000000 0.000000 0.815710 Mg\n0.500000 0.000000 0.172342 Nb\n0.500000 0.500000 0.672342 Nb\n0.500000 0.500000 0.173332 Mo\n0.500000 0.000000 0.673332 Mo\n",
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{
"id": "mp-1016623",
"created_at": "2022-09-04T14:48:11.867663Z",
"structure_string": "Mg12 Cr2 Sb2\n1.0\n5.052815 0.000000 0.000000\n0.000000 6.359192 0.000000\n0.000000 0.000000 10.829756\nMg Cr Sb\n12 2 2\ndirect\n0.000000 0.243960 0.081444 Mg\n0.000000 0.756040 0.081444 Mg\n0.000000 0.500000 0.834073 Mg\n0.500000 0.246777 0.914847 Mg\n0.500000 0.753223 0.914847 Mg\n0.500000 0.500000 0.667892 Mg\n0.000000 0.743960 0.581444 Mg\n0.000000 0.256040 0.581444 Mg\n0.000000 0.000000 0.334073 Mg\n0.500000 0.746777 0.414847 Mg\n0.500000 0.253223 0.414847 Mg\n0.500000 0.000000 0.167892 Mg\n0.000000 0.500000 0.332812 Cr\n0.000000 0.000000 0.832812 Cr\n0.500000 0.500000 0.172641 Sb\n0.500000 0.000000 0.672641 Sb\n",
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{
"id": "mp-1016624",
"created_at": "2022-09-04T14:39:59.165925Z",
"structure_string": "Mg12 Bi2 Mo2\n1.0\n5.096391 0.000000 0.000000\n0.000000 6.292553 0.000000\n0.000000 0.000000 10.635114\nMg Bi Mo\n12 2 2\ndirect\n0.000000 0.241760 0.080830 Mg\n0.000000 0.758240 0.080830 Mg\n0.000000 0.500000 0.834370 Mg\n0.500000 0.238895 0.913871 Mg\n0.500000 0.761105 0.913871 Mg\n0.500000 0.500000 0.666575 Mg\n0.000000 0.741760 0.580830 Mg\n0.000000 0.258240 0.580830 Mg\n0.000000 0.000000 0.334370 Mg\n0.500000 0.738895 0.413871 Mg\n0.500000 0.261105 0.413871 Mg\n0.500000 0.000000 0.166575 Mg\n0.500000 0.500000 0.172269 Bi\n0.500000 0.000000 0.672269 Bi\n0.000000 0.500000 0.337382 Mo\n0.000000 0.000000 0.837382 Mo\n",
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{
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"structure_string": "Hf2 Mg12 Cr2\n1.0\n5.038793 0.000000 0.000000\n0.000000 6.178996 0.000000\n0.000000 0.000000 10.981790\nHf Mg Cr\n2 12 2\ndirect\n0.500000 0.500000 0.168158 Hf\n0.500000 0.000000 0.668158 Hf\n0.500000 0.253486 0.417778 Mg\n0.500000 0.746514 0.417778 Mg\n0.000000 0.753365 0.086888 Mg\n0.000000 0.246635 0.086888 Mg\n0.000000 0.000000 0.327377 Mg\n0.000000 0.500000 0.330164 Mg\n0.500000 0.753486 0.917778 Mg\n0.500000 0.246514 0.917778 Mg\n0.000000 0.253365 0.586888 Mg\n0.000000 0.746635 0.586888 Mg\n0.000000 0.500000 0.827377 Mg\n0.000000 0.000000 0.830164 Mg\n0.500000 0.000000 0.164964 Cr\n0.500000 0.500000 0.664964 Cr\n",
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{
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"structure_string": "Hf2 Mg12 Cr2\n1.0\n4.947855 0.000000 0.000000\n0.000000 6.249257 0.000000\n0.000000 0.000000 11.049636\nHf Mg Cr\n2 12 2\ndirect\n0.500000 0.500000 0.180480 Hf\n0.500000 0.000000 0.680480 Hf\n0.000000 0.745295 0.081755 Mg\n0.000000 0.254705 0.081755 Mg\n0.000000 0.000000 0.332760 Mg\n0.500000 0.257246 0.419926 Mg\n0.500000 0.742754 0.419926 Mg\n0.500000 0.000000 0.164306 Mg\n0.000000 0.245295 0.581755 Mg\n0.000000 0.754705 0.581755 Mg\n0.000000 0.500000 0.832760 Mg\n0.500000 0.757246 0.919926 Mg\n0.500000 0.242754 0.919926 Mg\n0.500000 0.500000 0.664306 Mg\n0.000000 0.500000 0.319092 Cr\n0.000000 0.000000 0.819092 Cr\n",
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{
"id": "mp-1016628",
"created_at": "2022-09-04T14:47:59.807521Z",
"structure_string": "Mg12 Mo2 W2\n1.0\n4.904827 0.000000 0.000000\n0.000000 5.717277 0.000000\n0.000000 0.000000 10.851788\nMg Mo W\n12 2 2\ndirect\n0.500000 0.250050 0.423142 Mg\n0.500000 0.749950 0.423142 Mg\n0.000000 0.749707 0.086583 Mg\n0.000000 0.250293 0.086583 Mg\n0.000000 0.000000 0.316857 Mg\n0.000000 0.500000 0.316844 Mg\n0.500000 0.750050 0.923142 Mg\n0.500000 0.249950 0.923142 Mg\n0.000000 0.249707 0.586583 Mg\n0.000000 0.750293 0.586583 Mg\n0.000000 0.500000 0.816857 Mg\n0.000000 0.000000 0.816844 Mg\n0.500000 0.000000 0.173755 Mo\n0.500000 0.500000 0.673755 Mo\n0.500000 0.500000 0.173089 W\n0.500000 0.000000 0.673089 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"W"
],
"chemical_system": "Mg-Mo-W",
"density": 4.644903415017492,
"density_atomic": 0.05257820481944813,
"volume": 304.308601918675,
"volume_molar": 11.453682720206666,
"formula_full": "Mg12 Mo2 W2",
"formula_reduced": "Mg6MoW",
"formula_anonymous": "ABC6",
"energy": -60.52356558,
"energy_per_atom": -3.78272284875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.52356558,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.161000Z",
"spacegroup": 38
}
]
}