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{
"id": "mp-1104162",
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"structure_string": "Mn4 Zn2 S8\n1.0\n0.000000 5.064443 5.064443\n5.064443 0.000000 5.064443\n5.064443 5.064443 0.000000\nMn Zn S\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.847714 0.384095 0.384095 S\n0.384095 0.847714 0.384095 S\n0.384095 0.384095 0.847714 S\n0.384095 0.384095 0.384095 S\n0.402286 0.865905 0.865905 S\n0.865905 0.402286 0.865905 S\n0.865905 0.865905 0.402286 S\n0.865905 0.865905 0.865905 S\n",
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{
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{
"id": "mp-1104165",
"created_at": "2022-09-04T14:48:14.122879Z",
"structure_string": "Mn1 Al12\n1.0\n-3.750426 3.750426 3.750426\n3.750426 -3.750426 3.750426\n3.750426 3.750426 -3.750426\nMn Al\n1 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.302996 0.116767 0.813771 Al\n0.697004 0.883233 0.186229 Al\n0.697004 0.510774 0.813771 Al\n0.302996 0.489226 0.186229 Al\n0.116767 0.813771 0.302996 Al\n0.883233 0.186229 0.697004 Al\n0.510774 0.813771 0.697004 Al\n0.489226 0.186229 0.302996 Al\n0.813771 0.302996 0.116767 Al\n0.186229 0.697004 0.883233 Al\n0.813771 0.697004 0.510774 Al\n0.186229 0.302996 0.489226 Al\n",
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"formula_full": "Mn1 Al12",
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{
"id": "mp-1104166",
"created_at": "2022-09-04T14:44:50.537578Z",
"structure_string": "Sc4 Cd2 Se8\n1.0\n0.000000 5.686845 5.686845\n5.686845 0.000000 5.686845\n5.686845 5.686845 0.000000\nSc Cd Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.844050 0.385317 0.385317 Se\n0.385317 0.844050 0.385317 Se\n0.385317 0.385317 0.844050 Se\n0.385317 0.385317 0.385317 Se\n0.405950 0.864683 0.864683 Se\n0.864683 0.405950 0.864683 Se\n0.864683 0.864683 0.405950 Se\n0.864683 0.864683 0.864683 Se\n",
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{
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"created_at": "2022-09-04T14:41:54.669084Z",
"structure_string": "Ca2 Ga4 S8\n1.0\n3.016078 -5.101786 0.000000\n3.016078 5.101786 0.000000\n0.000000 0.000000 10.241539\nCa Ga S\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Ca\n0.500000 0.500000 0.250000 Ca\n0.766336 0.237170 0.500000 Ga\n0.233664 0.762830 0.500000 Ga\n0.762830 0.233664 0.000000 Ga\n0.237170 0.766336 0.000000 Ga\n0.352565 0.191524 0.500000 S\n0.647435 0.808476 0.500000 S\n0.808476 0.647435 0.000000 S\n0.191524 0.352565 0.000000 S\n0.500000 0.000000 0.830018 S\n0.000000 0.500000 0.669982 S\n0.500000 0.000000 0.169982 S\n0.000000 0.500000 0.330018 S\n",
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"volume": 315.1809972430459,
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"formula_full": "Ca2 Ga4 S8",
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{
"id": "mp-1104168",
"created_at": "2022-09-04T14:42:00.547434Z",
"structure_string": "Na2 Eu2 As2 S8\n1.0\n3.422874 -5.014780 0.000000\n3.422874 5.014780 0.000000\n0.000000 0.000000 10.014813\nNa Eu As S\n2 2 2 8\ndirect\n0.407062 0.777813 0.750000 Na\n0.777813 0.407062 0.250000 Na\n0.038228 0.038228 0.000000 Eu\n0.038228 0.038228 0.500000 Eu\n0.349909 0.779947 0.250000 As\n0.779947 0.349909 0.750000 As\n0.168189 0.598497 0.067748 S\n0.598497 0.168189 0.932252 S\n0.168189 0.598497 0.432252 S\n0.598497 0.168189 0.567748 S\n0.740948 0.867641 0.250000 S\n0.867641 0.740948 0.750000 S\n0.127530 0.305081 0.750000 S\n0.305081 0.127530 0.250000 S\n",
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{
"id": "mp-1104171",
"created_at": "2022-09-04T14:46:18.674586Z",
"structure_string": "Yb2 Ga4 Se8\n1.0\n3.166796 -5.290908 0.000000\n3.166796 5.290908 0.000000\n0.000000 0.000000 10.664957\nYb Ga Se\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Yb\n0.500000 0.500000 0.250000 Yb\n0.766160 0.237811 0.500000 Ga\n0.233840 0.762189 0.500000 Ga\n0.762189 0.233840 0.000000 Ga\n0.237811 0.766160 0.000000 Ga\n0.347051 0.197464 0.500000 Se\n0.652949 0.802536 0.500000 Se\n0.802536 0.652949 0.000000 Se\n0.197464 0.347051 0.000000 Se\n0.500000 0.000000 0.823499 Se\n0.000000 0.500000 0.676501 Se\n0.500000 0.000000 0.176501 Se\n0.000000 0.500000 0.323499 Se\n",
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"density": 5.838815095382403,
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{
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"structure_string": "Er3 Ga8 Ag3\n1.0\n4.381933 0.000000 0.000000\n2.190967 -6.404969 4.771803\n2.190967 -6.404969 -4.771803\nEr Ga Ag\n3 8 3\ndirect\n0.500000 0.500000 0.500000 Er\n0.204661 0.795339 0.795339 Er\n0.795339 0.204661 0.204661 Er\n0.358192 0.361053 0.922562 Ga\n0.641808 0.638947 0.077438 Ga\n0.358192 0.922562 0.361053 Ga\n0.641808 0.077438 0.638947 Ga\n0.157338 0.473631 0.211694 Ga\n0.842662 0.526369 0.788306 Ga\n0.157338 0.211694 0.473631 Ga\n0.842662 0.788306 0.526369 Ga\n0.500000 0.000000 0.000000 Ag\n0.000000 0.812741 0.187259 Ag\n0.000000 0.187259 0.812741 Ag\n",
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{
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{
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"structure_string": "Ba1 Ho1 Fe4 O7\n1.0\n-3.169745 3.169745 4.657615\n3.169745 -3.169745 4.657615\n3.169745 3.169745 -4.657615\nBa Ho Fe O\n1 1 4 7\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Ho\n0.620338 0.408132 0.268548 Fe\n0.139584 0.351790 0.731452 Fe\n0.591868 0.860416 0.212207 Fe\n0.648210 0.379662 0.787793 Fe\n0.222451 0.726161 0.901776 O\n0.824385 0.320675 0.098224 O\n0.273839 0.175615 0.496290 O\n0.679325 0.777549 0.503710 O\n0.755394 0.755394 0.000000 O\n0.244606 0.244606 0.000000 O\n0.750000 0.250000 0.500000 O\n",
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"density": 5.65649927263209,
"density_atomic": 0.06944981981569576,
"volume": 187.18551084076364,
"volume_molar": 8.671211496273727,
"formula_full": "Ba1 Ho1 Fe4 O7",
"formula_reduced": "BaHoFe4O7",
"formula_anonymous": "ABC4D7",
"energy": -103.47267519,
"energy_per_atom": -7.959436553076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.63967519,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9998286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.741000Z",
"spacegroup": 82
}
]
}