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{
"id": "mp-1016604",
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"structure_string": "Ba2 Mg12 Cr2\n1.0\n5.181036 0.000000 0.000000\n0.000000 6.869316 0.000000\n0.000000 0.000000 12.094539\nBa Mg Cr\n2 12 2\ndirect\n0.000000 0.500000 0.328685 Ba\n0.000000 0.000000 0.828685 Ba\n0.000000 0.268095 0.080735 Mg\n0.000000 0.731905 0.080735 Mg\n0.000000 0.000000 0.334840 Mg\n0.500000 0.776883 0.432807 Mg\n0.500000 0.223117 0.432807 Mg\n0.500000 0.000000 0.166456 Mg\n0.000000 0.768095 0.580735 Mg\n0.000000 0.231905 0.580735 Mg\n0.000000 0.500000 0.834840 Mg\n0.500000 0.276883 0.932807 Mg\n0.500000 0.723117 0.932807 Mg\n0.500000 0.500000 0.666456 Mg\n0.500000 0.500000 0.142936 Cr\n0.500000 0.000000 0.642936 Cr\n",
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{
"id": "mp-1016603",
"created_at": "2022-09-04T14:42:57.096025Z",
"structure_string": "Mg12 Cr2 Cd2\n1.0\n5.022247 0.000000 0.000000\n0.000000 6.262608 0.000000\n0.000000 0.000000 10.870464\nMg Cr Cd\n12 2 2\ndirect\n0.000000 0.251220 0.083322 Mg\n0.000000 0.748780 0.083322 Mg\n0.000000 0.000000 0.333769 Mg\n0.500000 0.744313 0.413983 Mg\n0.500000 0.255687 0.413983 Mg\n0.500000 0.000000 0.167343 Mg\n0.000000 0.751220 0.583322 Mg\n0.000000 0.248780 0.583322 Mg\n0.000000 0.500000 0.833769 Mg\n0.500000 0.244313 0.913983 Mg\n0.500000 0.755687 0.913983 Mg\n0.500000 0.500000 0.667343 Mg\n0.000000 0.500000 0.334195 Cr\n0.000000 0.000000 0.834195 Cr\n0.500000 0.500000 0.170083 Cd\n0.500000 0.000000 0.670083 Cd\n",
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"formula_full": "Mg12 Cr2 Cd2",
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{
"id": "mp-1016601",
"created_at": "2022-09-04T14:40:13.288077Z",
"structure_string": "Mg6 Nb1 C1\n1.0\n3.907798 -4.874308 0.000000\n3.907798 4.874308 0.000000\n0.000000 0.000000 4.411190\nMg Nb C\n6 1 1\ndirect\n0.790221 0.596553 0.000000 Mg\n0.403447 0.209779 0.000000 Mg\n0.295308 0.704692 0.000000 Mg\n0.579203 0.878477 0.500000 Mg\n0.121523 0.420797 0.500000 Mg\n0.083108 0.916892 0.500000 Mg\n0.870638 0.129362 0.000000 Nb\n0.856551 0.143449 0.500000 C\n",
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"elements": [
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"formula_full": "Mg6 Nb1 C1",
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"spacegroup": 38
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{
"id": "mp-1016600",
"created_at": "2022-09-04T14:48:10.411203Z",
"structure_string": "Mg12 Nb2 Bi2\n1.0\n5.284167 0.000000 0.000000\n0.000000 6.092278 0.000000\n0.000000 0.000000 11.068160\nMg Nb Bi\n12 2 2\ndirect\n0.500000 0.248038 0.416879 Mg\n0.500000 0.751962 0.416879 Mg\n0.000000 0.763033 0.083006 Mg\n0.000000 0.236967 0.083006 Mg\n0.000000 0.000000 0.327488 Mg\n0.000000 0.500000 0.337558 Mg\n0.500000 0.748038 0.916879 Mg\n0.500000 0.251962 0.916879 Mg\n0.000000 0.263033 0.583006 Mg\n0.000000 0.736967 0.583006 Mg\n0.000000 0.500000 0.827488 Mg\n0.000000 0.000000 0.837558 Mg\n0.500000 0.000000 0.166971 Nb\n0.500000 0.500000 0.666971 Nb\n0.500000 0.500000 0.168209 Bi\n0.500000 0.000000 0.668209 Bi\n",
"nsites": 16,
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{
"id": "mp-10166",
"created_at": "2022-09-04T14:46:27.581426Z",
"structure_string": "Na2 Al2 Se4\n1.0\n-3.853447 3.853447 3.190617\n3.853447 -3.853447 3.190617\n3.853447 3.853447 -3.190617\nNa Al Se\n2 2 4\ndirect\n0.750000 0.750000 0.000000 Na\n0.250000 0.250000 0.000000 Na\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.168544 0.331456 0.500000 Se\n0.668544 0.168544 0.837088 Se\n0.331456 0.831456 0.162912 Se\n0.831456 0.668544 0.500000 Se\n",
"nsites": 8,
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],
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"density": 3.6431913171265307,
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"volume": 189.51057372061635,
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"formula_full": "Na2 Al2 Se4",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:38.234000Z",
"spacegroup": 140
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{
"id": "mp-1016599",
"created_at": "2022-09-04T14:39:27.796481Z",
"structure_string": "Ba2 Mg12 Mo2\n1.0\n5.185873 0.000000 0.000000\n0.000000 6.648041 0.000000\n0.000000 0.000000 11.535254\nBa Mg Mo\n2 12 2\ndirect\n0.000000 0.500000 0.328977 Ba\n0.000000 0.000000 0.828977 Ba\n0.000000 0.269549 0.084994 Mg\n0.000000 0.730451 0.084994 Mg\n0.000000 0.000000 0.334103 Mg\n0.500000 0.773163 0.426761 Mg\n0.500000 0.226837 0.426761 Mg\n0.500000 0.000000 0.165487 Mg\n0.000000 0.769549 0.584994 Mg\n0.000000 0.230451 0.584994 Mg\n0.000000 0.500000 0.834103 Mg\n0.500000 0.273163 0.926761 Mg\n0.500000 0.726837 0.926761 Mg\n0.500000 0.500000 0.665487 Mg\n0.500000 0.500000 0.147922 Mo\n0.500000 0.000000 0.647922 Mo\n",
"nsites": 16,
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"elements": [
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],
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"volume": 397.68822098415376,
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"formula_full": "Ba2 Mg12 Mo2",
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{
"id": "mp-1016598",
"created_at": "2022-09-04T14:48:24.749790Z",
"structure_string": "Mg12 Nb2 B2\n1.0\n4.572427 0.000000 0.000000\n0.000000 6.407526 0.000000\n0.000000 0.000000 10.741324\nMg Nb B\n12 2 2\ndirect\n0.000000 0.264446 0.082248 Mg\n0.000000 0.735554 0.082248 Mg\n0.000000 0.500000 0.829119 Mg\n0.500000 0.244169 0.901041 Mg\n0.500000 0.755831 0.901041 Mg\n0.500000 0.500000 0.659820 Mg\n0.000000 0.764446 0.582248 Mg\n0.000000 0.235554 0.582248 Mg\n0.000000 0.000000 0.329119 Mg\n0.500000 0.744169 0.401041 Mg\n0.500000 0.255831 0.401041 Mg\n0.500000 0.000000 0.159820 Mg\n0.000000 0.500000 0.313772 Nb\n0.000000 0.000000 0.813772 Nb\n0.500000 0.500000 0.230711 B\n0.500000 0.000000 0.730711 B\n",
"nsites": 16,
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"elements": [
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"density": 2.6335231065856313,
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"spacegroup": 38
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{
"id": "mp-1016597",
"created_at": "2022-09-04T14:45:22.961557Z",
"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",
"nsites": 16,
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{
"id": "mp-1016596",
"created_at": "2022-09-04T14:42:12.023821Z",
"structure_string": "Mg12 Nb2 Ga2\n1.0\n4.864036 0.000000 0.000000\n0.000000 6.268961 0.000000\n0.000000 0.000000 10.772597\nMg Nb Ga\n12 2 2\ndirect\n0.000000 0.252987 0.081559 Mg\n0.000000 0.747013 0.081559 Mg\n0.000000 0.500000 0.833240 Mg\n0.500000 0.243349 0.913500 Mg\n0.500000 0.756651 0.913500 Mg\n0.500000 0.500000 0.666590 Mg\n0.000000 0.752987 0.581559 Mg\n0.000000 0.247013 0.581559 Mg\n0.000000 0.000000 0.333240 Mg\n0.500000 0.743349 0.413500 Mg\n0.500000 0.256651 0.413500 Mg\n0.500000 0.000000 0.166590 Mg\n0.000000 0.500000 0.326061 Nb\n0.000000 0.000000 0.826061 Nb\n0.500000 0.500000 0.183993 Ga\n0.500000 0.000000 0.683993 Ga\n",
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{
"id": "mp-1016595",
"created_at": "2022-09-04T14:39:26.249719Z",
"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",
"nsites": 16,
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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 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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"density_atomic": 0.04676152294955572,
"volume": 342.1616532305866,
"volume_molar": 12.878410240180633,
"formula_full": "Mg12 Nb2 Sb2",
"formula_reduced": "Mg6NbSb",
"formula_anonymous": "ABC6",
"energy": -47.2975851,
"energy_per_atom": -2.95609906875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.9135851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4499665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.137000Z",
"spacegroup": 38
}
]
}