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{
"id": "mp-1016572",
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{
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{
"id": "mp-1016580",
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"structure_string": "Mg12 Nb2 W2\n1.0\n4.808886 0.000000 0.000000\n0.000000 6.041485 0.000000\n0.000000 0.000000 10.947745\nMg Nb W\n12 2 2\ndirect\n0.000000 0.259588 0.076447 Mg\n0.000000 0.740412 0.076447 Mg\n0.000000 0.000000 0.331972 Mg\n0.500000 0.742787 0.423569 Mg\n0.500000 0.257213 0.423569 Mg\n0.500000 0.000000 0.169450 Mg\n0.000000 0.759588 0.576447 Mg\n0.000000 0.240412 0.576447 Mg\n0.000000 0.500000 0.831972 Mg\n0.500000 0.242787 0.923569 Mg\n0.500000 0.757213 0.923569 Mg\n0.500000 0.500000 0.669450 Mg\n0.000000 0.500000 0.309922 Nb\n0.000000 0.000000 0.809922 Nb\n0.500000 0.500000 0.188625 W\n0.500000 0.000000 0.688625 W\n",
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{
"id": "mp-1016582",
"created_at": "2022-09-04T14:43:17.482848Z",
"structure_string": "Ba2 Mg12 Cd2\n1.0\n5.207802 0.000000 0.000000\n0.000000 6.911415 0.000000\n0.000000 0.000000 12.206868\nBa Mg Cd\n2 12 2\ndirect\n0.500000 0.500000 0.669116 Ba\n0.500000 0.000000 0.169116 Ba\n0.500000 0.740211 0.920885 Mg\n0.500000 0.259789 0.920885 Mg\n0.000000 0.225722 0.575997 Mg\n0.000000 0.774278 0.575997 Mg\n0.000000 0.500000 0.849532 Mg\n0.000000 0.000000 0.830915 Mg\n0.500000 0.240211 0.420885 Mg\n0.500000 0.759789 0.420885 Mg\n0.000000 0.725722 0.075997 Mg\n0.000000 0.274278 0.075997 Mg\n0.000000 0.000000 0.349532 Mg\n0.000000 0.500000 0.330915 Mg\n0.500000 0.000000 0.656669 Cd\n0.500000 0.500000 0.156669 Cd\n",
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"density": 2.990023220427594,
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{
"id": "mp-1016585",
"created_at": "2022-09-04T14:46:29.437212Z",
"structure_string": "Mg12 Nb2 B2\n1.0\n4.750263 0.000000 0.000000\n0.000000 5.628551 0.000000\n0.000000 0.000000 11.144387\nMg Nb B\n12 2 2\ndirect\n0.500000 0.249471 0.428705 Mg\n0.500000 0.750529 0.428705 Mg\n0.000000 0.752552 0.081314 Mg\n0.000000 0.247448 0.081314 Mg\n0.000000 0.000000 0.328707 Mg\n0.000000 0.500000 0.307889 Mg\n0.500000 0.749471 0.928705 Mg\n0.500000 0.250529 0.928705 Mg\n0.000000 0.252552 0.581314 Mg\n0.000000 0.747448 0.581314 Mg\n0.000000 0.500000 0.828707 Mg\n0.000000 0.000000 0.807889 Mg\n0.500000 0.000000 0.180493 Nb\n0.500000 0.500000 0.680493 Nb\n0.500000 0.500000 0.162868 B\n0.500000 0.000000 0.662868 B\n",
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{
"id": "mp-1016587",
"created_at": "2022-09-04T14:40:26.646638Z",
"structure_string": "Mg12 Nb2 W2\n1.0\n4.987744 0.000000 0.000000\n0.000000 5.738248 0.000000\n0.000000 0.000000 11.030112\nMg Nb W\n12 2 2\ndirect\n0.500000 0.249768 0.423080 Mg\n0.500000 0.750232 0.423080 Mg\n0.000000 0.746374 0.086306 Mg\n0.000000 0.253626 0.086306 Mg\n0.000000 0.000000 0.320534 Mg\n0.000000 0.500000 0.315639 Mg\n0.500000 0.749768 0.923080 Mg\n0.500000 0.250232 0.923080 Mg\n0.000000 0.246374 0.586306 Mg\n0.000000 0.753626 0.586306 Mg\n0.000000 0.500000 0.820534 Mg\n0.000000 0.000000 0.815639 Mg\n0.500000 0.000000 0.172651 Nb\n0.500000 0.500000 0.672651 Nb\n0.500000 0.500000 0.172400 W\n0.500000 0.000000 0.672400 W\n",
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"volume": 315.69186526075504,
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"formula_full": "Mg12 Nb2 W2",
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{
"id": "mp-1016588",
"created_at": "2022-09-04T14:40:32.858369Z",
"structure_string": "Mg12 Nb2 Sb2\n1.0\n5.271452 0.000000 0.000000\n0.000000 5.962062 0.000000\n0.000000 0.000000 10.966303\nMg Nb Sb\n12 2 2\ndirect\n0.500000 0.748138 0.917550 Mg\n0.500000 0.251862 0.917550 Mg\n0.000000 0.260534 0.582930 Mg\n0.000000 0.739466 0.582930 Mg\n0.000000 0.500000 0.826883 Mg\n0.000000 0.000000 0.835413 Mg\n0.500000 0.248138 0.417550 Mg\n0.500000 0.751862 0.417550 Mg\n0.000000 0.760534 0.082930 Mg\n0.000000 0.239466 0.082930 Mg\n0.000000 0.000000 0.326883 Mg\n0.000000 0.500000 0.335413 Mg\n0.500000 0.500000 0.668539 Nb\n0.500000 0.000000 0.168539 Nb\n0.500000 0.000000 0.668201 Sb\n0.500000 0.500000 0.168201 Sb\n",
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{
"id": "mp-1016592",
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"structure_string": "Mg12 Nb2 Sb2\n1.0\n5.044064 0.000000 0.000000\n0.000000 6.346979 0.000000\n0.000000 0.000000 10.687686\nMg Nb Sb\n12 2 2\ndirect\n0.000000 0.244439 0.081285 Mg\n0.000000 0.755561 0.081285 Mg\n0.000000 0.500000 0.834698 Mg\n0.500000 0.244838 0.915657 Mg\n0.500000 0.755162 0.915657 Mg\n0.500000 0.500000 0.666343 Mg\n0.000000 0.744439 0.581285 Mg\n0.000000 0.255561 0.581285 Mg\n0.000000 0.000000 0.334698 Mg\n0.500000 0.744838 0.415657 Mg\n0.500000 0.255162 0.415657 Mg\n0.500000 0.000000 0.166343 Mg\n0.000000 0.500000 0.332229 Nb\n0.000000 0.000000 0.832229 Nb\n0.500000 0.500000 0.172847 Sb\n0.500000 0.000000 0.672847 Sb\n",
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{
"id": "mp-1016593",
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"structure_string": "Mg12 Nb2 Bi2\n1.0\n5.125961 0.000000 0.000000\n0.000000 6.414319 0.000000\n0.000000 0.000000 10.820232\nMg Nb Bi\n12 2 2\ndirect\n0.000000 0.241631 0.080522 Mg\n0.000000 0.758369 0.080522 Mg\n0.000000 0.500000 0.834795 Mg\n0.500000 0.243714 0.915153 Mg\n0.500000 0.756286 0.915153 Mg\n0.500000 0.500000 0.666386 Mg\n0.000000 0.741631 0.580522 Mg\n0.000000 0.258369 0.580522 Mg\n0.000000 0.000000 0.334795 Mg\n0.500000 0.743714 0.415153 Mg\n0.500000 0.256286 0.415153 Mg\n0.500000 0.000000 0.166386 Mg\n0.000000 0.500000 0.336480 Nb\n0.000000 0.000000 0.836480 Nb\n0.500000 0.500000 0.170990 Bi\n0.500000 0.000000 0.670990 Bi\n",
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{
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"structure_string": "Mg12 Nb2 Cr2\n1.0\n4.976403 0.000000 0.000000\n0.000000 6.038415 0.000000\n0.000000 0.000000 10.878199\nMg Nb Cr\n12 2 2\ndirect\n0.500000 0.246978 0.418761 Mg\n0.500000 0.753022 0.418761 Mg\n0.000000 0.752584 0.088014 Mg\n0.000000 0.247416 0.088014 Mg\n0.000000 0.000000 0.325096 Mg\n0.000000 0.500000 0.324982 Mg\n0.500000 0.746978 0.918761 Mg\n0.500000 0.253022 0.918761 Mg\n0.000000 0.252584 0.588014 Mg\n0.000000 0.747416 0.588014 Mg\n0.000000 0.500000 0.825096 Mg\n0.000000 0.000000 0.824982 Mg\n0.500000 0.000000 0.170479 Nb\n0.500000 0.500000 0.670479 Nb\n0.500000 0.500000 0.165889 Cr\n0.500000 0.000000 0.665889 Cr\n",
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{
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{
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"structure_string": "Hf2 Mg12 Nb2\n1.0\n5.073351 0.000000 0.000000\n0.000000 5.919710 0.000000\n0.000000 0.000000 11.395899\nHf Mg Nb\n2 12 2\ndirect\n0.500000 0.500000 0.171816 Hf\n0.500000 0.000000 0.671816 Hf\n0.500000 0.250259 0.421804 Mg\n0.500000 0.749741 0.421804 Mg\n0.000000 0.755198 0.084820 Mg\n0.000000 0.244802 0.084820 Mg\n0.000000 0.000000 0.318951 Mg\n0.000000 0.500000 0.326013 Mg\n0.500000 0.750259 0.921804 Mg\n0.500000 0.249741 0.921804 Mg\n0.000000 0.255198 0.584820 Mg\n0.000000 0.744802 0.584820 Mg\n0.000000 0.500000 0.818951 Mg\n0.000000 0.000000 0.826013 Mg\n0.500000 0.000000 0.169969 Nb\n0.500000 0.500000 0.669969 Nb\n",
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"density_atomic": 0.04674940087550193,
"volume": 342.2503754135697,
"volume_molar": 12.881749599396,
"formula_full": "Hf2 Mg12 Nb2",
"formula_reduced": "HfMg6Nb",
"formula_anonymous": "ABC6",
"energy": -55.88867086,
"energy_per_atom": -3.49304192875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.88867086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.464000Z",
"spacegroup": 38
}
]
}