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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-505366",
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"structure_string": "Au4 Br4\n1.0\n4.379780 0.000000 0.000000\n0.000000 4.379780 0.000000\n0.000000 0.000000 13.297405\nAu Br\n4 4\ndirect\n0.250000 0.750000 0.750000 Au\n0.750000 0.750000 0.250000 Au\n0.250000 0.250000 0.250000 Au\n0.750000 0.250000 0.750000 Au\n0.500000 0.000000 0.896803 Br\n0.500000 0.000000 0.396803 Br\n0.000000 0.500000 0.103197 Br\n0.000000 0.500000 0.603197 Br\n",
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{
"id": "mp-1103709",
"created_at": "2022-09-04T14:44:57.665477Z",
"structure_string": "Rb4 Cd2 I4 Br4\n1.0\n4.303074 -6.098248 0.000000\n4.303074 6.098248 0.000000\n0.000000 0.000000 12.010118\nRb Cd I Br\n4 2 4 4\ndirect\n0.612554 0.612554 0.500000 Rb\n0.612554 0.612554 0.000000 Rb\n0.250159 0.894007 0.250000 Rb\n0.894007 0.250159 0.750000 Rb\n0.847388 0.298901 0.250000 Cd\n0.298901 0.847388 0.750000 Cd\n0.050327 0.473329 0.441468 I\n0.473329 0.050327 0.558532 I\n0.050327 0.473329 0.058532 I\n0.473329 0.050327 0.941468 I\n0.516980 0.362034 0.250000 Br\n0.362034 0.516980 0.750000 Br\n0.771061 0.925049 0.250000 Br\n0.925049 0.771061 0.750000 Br\n",
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"density": 3.672214033491801,
"density_atomic": 0.02221093641817206,
"volume": 630.3201151188648,
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"formula_full": "Rb4 Cd2 I4 Br4",
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"formula_anonymous": "AB2C2D2",
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"spacegroup": 40
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{
"id": "mp-1191737",
"created_at": "2022-09-04T14:42:52.445418Z",
"structure_string": "Li12 Al12\n1.0\n6.142173 -6.396066 0.000000\n6.142173 6.396066 0.000000\n0.000000 0.000000 5.900775\nLi Al\n12 12\ndirect\n0.513516 0.013516 0.750000 Li\n0.986484 0.486484 0.250000 Li\n0.486484 0.986484 0.250000 Li\n0.013516 0.513516 0.750000 Li\n0.305776 0.694224 0.500000 Li\n0.805776 0.194224 0.000000 Li\n0.694224 0.305776 0.500000 Li\n0.194224 0.805776 0.000000 Li\n0.289332 0.289332 0.390564 Li\n0.710668 0.710668 0.609436 Li\n0.210668 0.210668 0.890564 Li\n0.789332 0.789332 0.109436 Li\n0.225227 0.996864 0.537456 Al\n0.003136 0.774773 0.462544 Al\n0.503136 0.274773 0.037456 Al\n0.725227 0.496864 0.962544 Al\n0.774773 0.003136 0.462544 Al\n0.996864 0.225227 0.537456 Al\n0.496864 0.725227 0.962544 Al\n0.274773 0.503136 0.037456 Al\n0.972505 0.972505 0.791472 Al\n0.027495 0.027495 0.208528 Al\n0.527495 0.527495 0.291472 Al\n0.472505 0.472505 0.708528 Al\n",
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"spacegroup": 64
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{
"id": "mp-1222193",
"created_at": "2022-09-04T14:42:18.809273Z",
"structure_string": "Mg12 Cu3 Ni3\n1.0\n2.637882 -4.568945 0.000000\n2.637882 4.568945 0.000000\n0.000000 0.000000 13.229874\nMg Cu Ni\n12 3 3\ndirect\n0.160989 0.839011 0.333333 Mg\n0.160989 0.321978 0.000000 Mg\n0.678022 0.839011 0.666667 Mg\n0.839011 0.160989 0.333333 Mg\n0.839011 0.678022 0.000000 Mg\n0.321978 0.160989 0.666667 Mg\n0.500000 0.500000 0.217058 Mg\n0.500000 0.000000 0.883725 Mg\n0.000000 0.500000 0.550392 Mg\n0.500000 0.500000 0.449608 Mg\n0.000000 0.500000 0.782942 Mg\n0.500000 0.000000 0.116275 Mg\n0.500000 0.500000 0.833333 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.166667 Cu\n0.000000 0.000000 0.833333 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.166667 Ni\n",
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"density": 3.428210979126546,
"density_atomic": 0.056443704152327065,
"volume": 318.9018203238863,
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"formula_full": "Mg12 Cu3 Ni3",
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"formula_anonymous": "ABC4",
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{
"id": "mp-567258",
"created_at": "2022-09-04T14:43:23.609906Z",
"structure_string": "La2 Zn4\n1.0\n-2.351194 3.792570 3.813590\n2.351194 -3.792570 3.813590\n2.351194 3.792570 -3.813590\nLa Zn\n2 4\ndirect\n0.207181 0.750000 0.457181 La\n0.792819 0.250000 0.542819 La\n0.397186 0.562083 0.835103 Zn\n0.602814 0.437917 0.164897 Zn\n0.226980 0.062083 0.164897 Zn\n0.773020 0.937917 0.835103 Zn\n",
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"spacegroup": 74
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{
"id": "mp-30401",
"created_at": "2022-09-04T14:44:30.764715Z",
"structure_string": "K4 Au8\n1.0\n2.881324 -4.990599 0.000000\n2.881324 4.990599 0.000000\n0.000000 0.000000 9.984973\nK Au\n4 8\ndirect\n0.333333 0.666667 0.561071 K\n0.666667 0.333333 0.061071 K\n0.666667 0.333333 0.438929 K\n0.333333 0.666667 0.938929 K\n0.333914 0.166957 0.750000 Au\n0.666086 0.833043 0.250000 Au\n0.166957 0.833043 0.250000 Au\n0.833043 0.666086 0.750000 Au\n0.833043 0.166957 0.750000 Au\n0.166957 0.333914 0.250000 Au\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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{
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"structure_string": "Cl8 F24\n1.0\n4.467760 0.000000 0.000000\n0.000000 8.159600 0.000000\n0.000000 1.605807 14.759364\nCl F\n8 24\ndirect\n0.959365 0.205988 0.589886 Cl\n0.005362 0.608554 0.133408 Cl\n0.494638 0.608554 0.633408 Cl\n0.505362 0.391446 0.366592 Cl\n0.040635 0.794012 0.410114 Cl\n0.459365 0.794012 0.910114 Cl\n0.994638 0.391446 0.866592 Cl\n0.540635 0.205988 0.089886 Cl\n0.711672 0.430972 0.947045 F\n0.258195 0.339193 0.789274 F\n0.739759 0.883346 0.969778 F\n0.241805 0.339193 0.289274 F\n0.371113 0.797659 0.625895 F\n0.998559 0.941928 0.327724 F\n0.001441 0.058072 0.672276 F\n0.239759 0.116654 0.530222 F\n0.788328 0.430972 0.447045 F\n0.260241 0.116654 0.030222 F\n0.628887 0.202341 0.374105 F\n0.679349 0.290050 0.657149 F\n0.128887 0.797659 0.125895 F\n0.741805 0.660807 0.210726 F\n0.179349 0.709950 0.842851 F\n0.501441 0.941928 0.827724 F\n0.320651 0.709950 0.342851 F\n0.760241 0.883346 0.469778 F\n0.820651 0.290050 0.157149 F\n0.211672 0.569028 0.552955 F\n0.288328 0.569028 0.052955 F\n0.498559 0.058072 0.172276 F\n0.758195 0.660807 0.710726 F\n0.871113 0.202341 0.874105 F\n",
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"volume": 538.0545996954205,
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{
"id": "mp-1183077",
"created_at": "2022-09-04T14:41:12.548360Z",
"structure_string": "Ac2 Yb1 Mg1\n1.0\n0.000000 4.218669 4.218669\n4.218669 0.000000 4.218669\n4.218669 4.218669 0.000000\nAc Yb Mg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Mg\n",
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{
"id": "mp-1023277",
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"structure_string": "Hf2 Mg12 Al2\n1.0\n4.926743 0.000000 0.000000\n0.000000 6.368227 0.000000\n0.000000 0.000000 10.992522\nHf Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.174515 Hf\n0.500000 0.000000 0.674515 Hf\n0.000000 0.251485 0.083825 Mg\n0.000000 0.748515 0.083825 Mg\n0.000000 0.500000 0.832820 Mg\n0.500000 0.246559 0.918067 Mg\n0.500000 0.753441 0.918067 Mg\n0.500000 0.500000 0.666329 Mg\n0.000000 0.751485 0.583825 Mg\n0.000000 0.248515 0.583825 Mg\n0.000000 0.000000 0.332820 Mg\n0.500000 0.746559 0.418067 Mg\n0.500000 0.253441 0.418067 Mg\n0.500000 0.000000 0.166329 Mg\n0.000000 0.500000 0.322552 Al\n0.000000 0.000000 0.822552 Al\n",
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{
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{
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"structure_string": "Cs2 Ag1 Bi1 I6\n1.0\n0.000000 6.126859 6.126859\n6.126859 0.000000 6.126859\n6.126859 6.126859 0.000000\nCs Ag Bi I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.746940 0.253060 0.253060 I\n0.253060 0.253060 0.746940 I\n0.253060 0.746940 0.746940 I\n0.253060 0.746940 0.253060 I\n0.746940 0.253060 0.746940 I\n0.746940 0.746940 0.253060 I\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -26.28776253,
"band_gap": 0.8526,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.184000Z",
"spacegroup": 225
}
]
}