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{
"id": "mp-1187241",
"created_at": "2022-09-04T14:47:14.739282Z",
"structure_string": "Ta2 Ir6\n1.0\n2.794240 -4.839766 0.000000\n2.794240 4.839766 0.000000\n0.000000 0.000000 4.489474\nTa Ir\n2 6\ndirect\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n0.163898 0.327797 0.250000 Ir\n0.672203 0.836102 0.250000 Ir\n0.163898 0.836102 0.250000 Ir\n0.836102 0.672203 0.750000 Ir\n0.327797 0.163898 0.750000 Ir\n0.836102 0.163898 0.750000 Ir\n",
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{
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"structure_string": "Cs12 K6 Al2 Sb8\n1.0\n5.587885 -9.678500 0.000000\n5.587885 9.678500 0.000000\n0.000000 0.000000 11.717764\nCs K Al Sb\n12 6 2 8\ndirect\n0.208884 0.791116 0.956454 Cs\n0.208884 0.417767 0.956454 Cs\n0.582233 0.791116 0.956454 Cs\n0.417767 0.208884 0.456454 Cs\n0.791116 0.582233 0.043546 Cs\n0.791116 0.208884 0.456454 Cs\n0.791116 0.582233 0.456454 Cs\n0.208884 0.791116 0.543546 Cs\n0.582233 0.791116 0.543546 Cs\n0.417767 0.208884 0.043546 Cs\n0.791116 0.208884 0.043546 Cs\n0.208884 0.417767 0.543546 Cs\n0.239090 0.119545 0.750000 K\n0.880455 0.119545 0.750000 K\n0.760910 0.880455 0.250000 K\n0.119545 0.239090 0.250000 K\n0.119545 0.880455 0.250000 K\n0.880455 0.760910 0.750000 K\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.000000 0.000000 0.000000 Sb\n0.055650 0.527825 0.250000 Sb\n0.472175 0.944350 0.250000 Sb\n0.527825 0.055650 0.750000 Sb\n0.527825 0.472175 0.750000 Sb\n0.000000 0.000000 0.500000 Sb\n0.472175 0.527825 0.250000 Sb\n0.944350 0.472175 0.750000 Sb\n",
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"formula_full": "Cs12 K6 Al2 Sb8",
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{
"id": "mp-1064367",
"created_at": "2022-09-04T14:47:14.981166Z",
"structure_string": "Ba2 Pd2\n1.0\n2.566116 -4.444642 0.000000\n2.566116 4.444642 0.000000\n0.000000 0.000000 5.650880\nBa Pd\n2 2\ndirect\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.250000 Ba\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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{
"id": "mp-1191556",
"created_at": "2022-09-04T14:47:14.826630Z",
"structure_string": "Tb6 Ni14 B4\n1.0\n-2.538165 -4.398926 0.000000\n-2.538165 4.398926 0.000000\n0.000000 0.000000 -14.312742\nTb Ni B\n6 14 4\ndirect\n0.666586 0.333414 0.030905 Tb\n0.333414 0.666586 0.969095 Tb\n0.333414 0.666586 0.530905 Tb\n0.666586 0.333414 0.469095 Tb\n0.666719 0.333281 0.250000 Tb\n0.333281 0.666719 0.750000 Tb\n0.834248 0.668410 0.649570 Ni\n0.834214 0.165786 0.649621 Ni\n0.331590 0.165752 0.649570 Ni\n0.165752 0.331590 0.350430 Ni\n0.165786 0.834214 0.350379 Ni\n0.668410 0.834248 0.350430 Ni\n0.165752 0.331590 0.149570 Ni\n0.165786 0.834214 0.149621 Ni\n0.668410 0.834248 0.149570 Ni\n0.834248 0.668410 0.850430 Ni\n0.834214 0.165786 0.850379 Ni\n0.331590 0.165752 0.850430 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.666518 0.333482 0.750000 B\n0.333482 0.666518 0.250000 B\n0.000057 0.999943 0.750000 B\n0.999943 0.000057 0.250000 B\n",
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{
"id": "mp-863035",
"created_at": "2022-09-04T14:47:15.366274Z",
"structure_string": "Pu2 Sb6\n1.0\n3.158898 -5.471371 0.000000\n3.158898 5.471371 0.000000\n0.000000 0.000000 5.846775\nPu Sb\n2 6\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.172646 0.345293 0.250000 Sb\n0.654707 0.827354 0.250000 Sb\n0.172646 0.827354 0.250000 Sb\n0.827354 0.654707 0.750000 Sb\n0.345293 0.172646 0.750000 Sb\n0.827354 0.172646 0.750000 Sb\n",
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"formula_full": "Pu2 Sb6",
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{
"id": "mp-1186625",
"created_at": "2022-09-04T14:47:14.879138Z",
"structure_string": "Pm2 Mn6\n1.0\n3.027596 -5.243950 0.000000\n3.027596 5.243950 0.000000\n0.000000 0.000000 4.638747\nPm Mn\n2 6\ndirect\n0.333333 0.666667 0.750000 Pm\n0.666667 0.333333 0.250000 Pm\n0.145532 0.291063 0.250000 Mn\n0.708937 0.854468 0.250000 Mn\n0.145532 0.854468 0.250000 Mn\n0.854468 0.708937 0.750000 Mn\n0.291063 0.145532 0.750000 Mn\n0.854468 0.145532 0.750000 Mn\n",
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{
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"created_at": "2022-09-04T14:47:27.408001Z",
"structure_string": "Np2 Al6\n1.0\n3.086375 -5.345758 0.000000\n3.086375 5.345758 0.000000\n0.000000 0.000000 4.700624\nNp Al\n2 6\ndirect\n0.333333 0.666667 0.750000 Np\n0.666667 0.333333 0.250000 Np\n0.153723 0.307447 0.250000 Al\n0.692553 0.846277 0.250000 Al\n0.153723 0.846277 0.250000 Al\n0.846277 0.692553 0.750000 Al\n0.307447 0.153723 0.750000 Al\n0.846277 0.153723 0.750000 Al\n",
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{
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"structure_string": "Mg4 Sn2\n1.0\n1.666939 -2.887223 0.000000\n1.666939 2.887223 0.000000\n0.000000 0.000000 15.033638\nMg Sn\n4 2\ndirect\n0.333333 0.666667 0.916168 Mg\n0.333333 0.666667 0.583832 Mg\n0.666667 0.333333 0.416168 Mg\n0.666667 0.333333 0.083832 Mg\n0.666667 0.333333 0.750000 Sn\n0.333333 0.666667 0.250000 Sn\n",
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{
"id": "mp-1183249",
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"structure_string": "Ag6 Se2\n1.0\n3.013150 -5.218930 0.000000\n3.013150 5.218930 0.000000\n0.000000 0.000000 4.851593\nAg Se\n6 2\ndirect\n0.162504 0.325009 0.250000 Ag\n0.674991 0.837496 0.250000 Ag\n0.162504 0.837496 0.250000 Ag\n0.837496 0.674991 0.750000 Ag\n0.325009 0.162504 0.750000 Ag\n0.837496 0.162504 0.750000 Ag\n0.333333 0.666667 0.750000 Se\n0.666667 0.333333 0.250000 Se\n",
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{
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"structure_string": "Cr4 C12 N12\n1.0\n6.982714 0.000000 0.000000\n-3.491357 6.044437 0.000000\n0.000000 0.000000 12.411298\nCr C N\n4 12 12\ndirect\n0.333016 0.666033 0.250000 Cr\n0.666984 0.333967 0.750000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.735155 0.867632 0.407082 C\n0.132478 0.867632 0.407082 C\n0.132232 0.264464 0.407156 C\n0.264845 0.132368 0.592918 C\n0.867522 0.132368 0.592918 C\n0.867768 0.735536 0.592844 C\n0.264845 0.132368 0.907082 C\n0.867522 0.132368 0.907082 C\n0.867768 0.735536 0.907156 C\n0.735155 0.867632 0.092918 C\n0.132478 0.867632 0.092918 C\n0.132232 0.264464 0.092844 C\n0.580382 0.790250 0.349480 N\n0.209867 0.790250 0.349480 N\n0.209837 0.419675 0.349424 N\n0.419618 0.209750 0.650520 N\n0.790133 0.209750 0.650520 N\n0.790163 0.580325 0.650576 N\n0.419618 0.209750 0.849480 N\n0.790133 0.209750 0.849480 N\n0.790163 0.580325 0.849424 N\n0.580382 0.790250 0.150520 N\n0.209867 0.790250 0.150520 N\n0.209837 0.419675 0.150576 N\n",
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{
"id": "mp-1206319",
"created_at": "2022-09-04T14:47:15.131155Z",
"structure_string": "Rb2 Co2 Br6\n1.0\n3.746232 -6.488665 0.000000\n3.746232 6.488665 0.000000\n0.000000 0.000000 6.218327\nRb Co Br\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.160095 0.320191 0.250000 Br\n0.839905 0.679809 0.750000 Br\n0.679809 0.839905 0.250000 Br\n0.320191 0.160095 0.750000 Br\n0.160095 0.839905 0.250000 Br\n0.839905 0.160095 0.750000 Br\n",
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{
"id": "mp-1227420",
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"structure_string": "Ba2 Sr2 Mn4 O12\n1.0\n-5.645986 -0.000012 -0.000001\n-0.000001 0.000009 -9.276220\n2.822984 -4.889551 0.000005\nBa Sr Mn O\n2 2 4 12\ndirect\n0.999998 0.500005 0.999998 Ba\n0.999999 0.999995 0.000000 Ba\n0.666686 0.750003 0.333372 Sr\n0.333312 0.249998 0.666623 Sr\n0.333331 0.888371 0.666672 Mn\n0.333337 0.611620 0.666658 Mn\n0.666670 0.111609 0.333333 Mn\n0.666668 0.388405 0.333337 Mn\n0.500008 0.499995 0.499998 O\n0.500000 0.499993 0.000011 O\n0.999988 0.499993 0.499991 O\n0.500004 0.000003 0.499992 O\n0.500006 0.000007 0.000012 O\n0.999990 0.000005 0.499995 O\n0.185079 0.750000 0.814906 O\n0.185081 0.750000 0.370163 O\n0.629828 0.749999 0.814907 O\n0.814926 0.249999 0.185088 O\n0.814927 0.249999 0.629852 O\n0.370163 0.250000 0.185094 O\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.96999534,
"band_gap": 0.7890999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.421000Z",
"spacegroup": 194
}
]
}