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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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{
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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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{
"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-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",
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"elements": [
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"density": 3.0318453542701524,
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"formula_full": "Ba2 Mg12 Sb2",
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{
"id": "mp-1016617",
"created_at": "2022-09-04T14:41:54.124983Z",
"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",
"nsites": 16,
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"formula_full": "Mg12 Cr2 Mo2",
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{
"id": "mp-1016616",
"created_at": "2022-09-04T14:45:32.714993Z",
"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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{
"id": "mp-1016614",
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"structure_string": "Mg12 Cr2 W2\n1.0\n4.741749 0.000000 0.000000\n0.000000 5.951395 0.000000\n0.000000 0.000000 10.980888\nMg Cr W\n12 2 2\ndirect\n0.000000 0.739093 0.078852 Mg\n0.000000 0.260907 0.078852 Mg\n0.000000 0.000000 0.328143 Mg\n0.500000 0.255074 0.423004 Mg\n0.500000 0.744926 0.423004 Mg\n0.500000 0.000000 0.171010 Mg\n0.000000 0.239093 0.578852 Mg\n0.000000 0.760907 0.578852 Mg\n0.000000 0.500000 0.828143 Mg\n0.500000 0.755074 0.923004 Mg\n0.500000 0.244926 0.923004 Mg\n0.500000 0.500000 0.671010 Mg\n0.000000 0.500000 0.303394 Cr\n0.000000 0.000000 0.803394 Cr\n0.500000 0.500000 0.193740 W\n0.500000 0.000000 0.693740 W\n",
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{
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"structure_string": "Ba2 Mg12 Sb2\n1.0\n5.117381 0.000000 0.000000\n0.000000 7.193186 0.000000\n0.000000 0.000000 12.188529\nBa Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.328391 Ba\n0.000000 0.000000 0.828391 Ba\n0.000000 0.253135 0.078034 Mg\n0.000000 0.746865 0.078034 Mg\n0.000000 0.500000 0.841893 Mg\n0.500000 0.287527 0.930718 Mg\n0.500000 0.712473 0.930718 Mg\n0.500000 0.500000 0.669213 Mg\n0.000000 0.753135 0.578034 Mg\n0.000000 0.246865 0.578034 Mg\n0.000000 0.000000 0.341893 Mg\n0.500000 0.787527 0.430718 Mg\n0.500000 0.212473 0.430718 Mg\n0.500000 0.000000 0.169213 Mg\n0.500000 0.500000 0.142999 Sb\n0.500000 0.000000 0.642999 Sb\n",
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{
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"structure_string": "Ba2 Mg12 Bi2\n1.0\n5.462528 0.000000 0.000000\n0.000000 6.767018 0.000000\n0.000000 0.000000 12.273242\nBa Mg Bi\n2 12 2\ndirect\n0.500000 0.000000 0.168840 Ba\n0.500000 0.500000 0.668840 Ba\n0.500000 0.246704 0.417589 Mg\n0.500000 0.753296 0.417589 Mg\n0.000000 0.737430 0.074591 Mg\n0.000000 0.262570 0.074591 Mg\n0.000000 0.000000 0.345883 Mg\n0.000000 0.500000 0.337649 Mg\n0.500000 0.746704 0.917589 Mg\n0.500000 0.253296 0.917589 Mg\n0.000000 0.237430 0.574591 Mg\n0.000000 0.762570 0.574591 Mg\n0.000000 0.500000 0.845883 Mg\n0.000000 0.000000 0.837649 Mg\n0.500000 0.500000 0.163263 Bi\n0.500000 0.000000 0.663263 Bi\n",
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{
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"structure_string": "Mg12 Nb2 Cd2\n1.0\n4.964064 0.000000 0.000000\n0.000000 6.265248 0.000000\n0.000000 0.000000 10.932206\nMg Nb Cd\n12 2 2\ndirect\n0.500000 0.747235 0.917619 Mg\n0.500000 0.252765 0.917619 Mg\n0.000000 0.260582 0.586346 Mg\n0.000000 0.739418 0.586346 Mg\n0.000000 0.500000 0.825792 Mg\n0.000000 0.000000 0.832555 Mg\n0.500000 0.247235 0.417619 Mg\n0.500000 0.752765 0.417619 Mg\n0.000000 0.760582 0.086346 Mg\n0.000000 0.239418 0.086346 Mg\n0.000000 0.000000 0.325792 Mg\n0.000000 0.500000 0.332555 Mg\n0.500000 0.500000 0.667989 Nb\n0.500000 0.000000 0.167989 Nb\n0.500000 0.000000 0.665728 Cd\n0.500000 0.500000 0.165728 Cd\n",
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{
"id": "mp-1016605",
"created_at": "2022-09-04T14:41:15.203078Z",
"structure_string": "Hf2 Mg12 Nb2\n1.0\n4.963380 0.000000 0.000000\n0.000000 6.181319 0.000000\n0.000000 0.000000 11.269551\nHf Mg Nb\n2 12 2\ndirect\n0.500000 0.500000 0.195894 Hf\n0.500000 0.000000 0.695894 Hf\n0.000000 0.745044 0.074163 Mg\n0.000000 0.254956 0.074163 Mg\n0.000000 0.000000 0.328964 Mg\n0.500000 0.258369 0.425985 Mg\n0.500000 0.741631 0.425985 Mg\n0.500000 0.000000 0.170603 Mg\n0.000000 0.245044 0.574163 Mg\n0.000000 0.754956 0.574163 Mg\n0.000000 0.500000 0.828964 Mg\n0.500000 0.758369 0.925985 Mg\n0.500000 0.241631 0.925985 Mg\n0.500000 0.500000 0.670603 Mg\n0.000000 0.500000 0.304244 Nb\n0.000000 0.000000 0.804244 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Nb"
],
"chemical_system": "Hf-Mg-Nb",
"density": 4.0076109670459585,
"density_atomic": 0.046275879992460335,
"volume": 345.75247413138027,
"volume_molar": 13.013562920858941,
"formula_full": "Hf2 Mg12 Nb2",
"formula_reduced": "HfMg6Nb",
"formula_anonymous": "ABC6",
"energy": -56.89854161,
"energy_per_atom": -3.556158850625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.89854161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.982000Z",
"spacegroup": 38
}
]
}