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{
"id": "mp-1016598",
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"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",
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{
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"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",
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{
"id": "mp-10166",
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"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",
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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",
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{
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"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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{
"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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"density": 3.0135017406933726,
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"formula_full": "Mg12 Cr2 Cd2",
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{
"id": "mp-1016604",
"created_at": "2022-09-04T14:47:45.620199Z",
"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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{
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"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",
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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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{
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"created_at": "2022-09-04T14:46:32.794964Z",
"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": "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": "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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"volume": 309.8808931415133,
"volume_molar": 11.663414733329448,
"formula_full": "Mg12 Cr2 W2",
"formula_reduced": "Mg6CrW",
"formula_anonymous": "ABC6",
"energy": -58.94949233,
"energy_per_atom": -3.684343270625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.94949233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6316979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.511000Z",
"spacegroup": 38
}
]
}