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{
"id": "mp-1078283",
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"structure_string": "Ce2 Fe2 Se2 O3\n1.0\n-2.034067 2.034067 9.357810\n2.034067 -2.034067 9.357810\n2.034067 2.034067 -9.357810\nCe Fe Se O\n2 2 2 3\ndirect\n0.314154 0.314154 0.000000 Ce\n0.685846 0.685846 0.000000 Ce\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.899623 0.899623 0.000000 Se\n0.100377 0.100377 0.000000 Se\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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"structure_string": "Li4 Fe2 F8\n1.0\n4.872269 0.000000 0.000000\n0.000000 5.783649 0.000000\n0.000000 1.731595 5.585104\nLi Fe F\n4 2 8\ndirect\n0.730448 0.399045 0.436298 Li\n0.230448 0.100955 0.563702 Li\n0.769552 0.899045 0.436298 Li\n0.269552 0.600955 0.563702 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.820635 0.093820 0.647254 F\n0.756777 0.706988 0.159323 F\n0.320635 0.406180 0.352746 F\n0.256777 0.793012 0.840677 F\n0.743223 0.206988 0.159323 F\n0.679365 0.593820 0.647254 F\n0.243223 0.293012 0.840677 F\n0.179365 0.906180 0.352746 F\n",
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{
"id": "mp-1181222",
"created_at": "2022-09-04T14:47:00.530267Z",
"structure_string": "Ge4 H16\n1.0\n7.908876 0.000000 0.000000\n0.000000 8.732821 0.000000\n0.000000 0.000000 4.844175\nGe H\n4 16\ndirect\n0.508438 0.856142 0.148609 Ge\n0.991562 0.143858 0.648609 Ge\n0.008438 0.643858 0.851391 Ge\n0.491562 0.356142 0.351391 Ge\n0.374837 0.823265 0.369540 H\n0.125163 0.176735 0.869540 H\n0.874837 0.676735 0.630460 H\n0.625163 0.323265 0.130460 H\n0.673106 0.902815 0.291504 H\n0.826894 0.097185 0.791504 H\n0.173106 0.597185 0.708496 H\n0.326894 0.402815 0.208496 H\n0.537963 0.710940 0.977251 H\n0.962037 0.289060 0.477251 H\n0.037963 0.789060 0.022749 H\n0.462037 0.210940 0.522749 H\n0.451446 0.986410 0.958181 H\n0.048554 0.013590 0.458181 H\n0.951446 0.513590 0.041819 H\n0.548554 0.486410 0.541819 H\n",
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{
"id": "mp-1179352",
"created_at": "2022-09-04T14:47:00.531364Z",
"structure_string": "Sn4 Sb4\n1.0\n5.620079 2.792126 2.883160\n-3.595985 3.609517 3.609666\n-2.851056 -5.227345 2.348683\nSn Sb\n4 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n",
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"formula_full": "Sn4 Sb4",
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"updated_at": "2021-11-28T01:37:49.091000Z",
"spacegroup": 65
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{
"id": "mp-1023925",
"created_at": "2022-09-04T14:47:00.531538Z",
"structure_string": "W2 S4\n1.0\n1.595366 -2.763254 0.000000\n1.595366 2.763254 0.000000\n0.000000 0.000000 24.202402\nW S\n2 4\ndirect\n0.333333 0.666667 0.646705 W\n0.666667 0.333333 0.353295 W\n0.333333 0.666667 0.288301 S\n0.666667 0.333333 0.581710 S\n0.333333 0.666667 0.418290 S\n0.666667 0.333333 0.711699 S\n",
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"formula_full": "W2 S4",
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{
"id": "mp-1226031",
"created_at": "2022-09-04T14:47:00.532060Z",
"structure_string": "Cr5 Ni1 As3\n1.0\n0.000000 0.000000 -3.648215\n-6.393224 0.064215 0.000000\n-3.252224 5.504587 0.000000\nCr Ni As\n5 1 3\ndirect\n0.500000 0.598292 0.401708 Cr\n0.500000 0.405358 0.008485 Cr\n0.500000 0.991515 0.594642 Cr\n0.000000 0.750360 0.002634 Cr\n0.000000 0.997366 0.249640 Cr\n0.000000 0.254793 0.745207 Ni\n0.000000 0.328747 0.340140 As\n0.000000 0.659860 0.671253 As\n0.500000 0.013609 0.986391 As\n",
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],
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"volume": 127.62629392246173,
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"formula_full": "Cr5 Ni1 As3",
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{
"id": "mp-1071868",
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"structure_string": "K2 N4\n1.0\n1.481873 -5.416924 0.000000\n1.481873 5.416924 0.000000\n0.000000 0.000000 5.631879\nK N\n2 4\ndirect\n0.124927 0.875073 0.780455 K\n0.875073 0.124927 0.280455 K\n0.140249 0.859751 0.283926 N\n0.859751 0.140249 0.783926 N\n0.387176 0.612824 0.812619 N\n0.612824 0.387176 0.312619 N\n",
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{
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"structure_string": "Lu4 O4 F4\n1.0\n5.400031 0.000000 0.000000\n0.000000 5.470315 0.000000\n0.000000 0.944004 5.409849\nLu O F\n4 4 4\ndirect\n0.473819 0.692897 0.712978 Lu\n0.526181 0.307103 0.287022 Lu\n0.973819 0.307103 0.787022 Lu\n0.026181 0.692897 0.212978 Lu\n0.246536 0.459527 0.510184 O\n0.753464 0.540473 0.489816 O\n0.746536 0.540473 0.989816 O\n0.253464 0.459527 0.010184 O\n0.174356 0.942453 0.843641 F\n0.825644 0.057547 0.156359 F\n0.674356 0.057547 0.656359 F\n0.325644 0.942453 0.343641 F\n",
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{
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"structure_string": "Zr4 Si8 O8\n1.0\n-4.139566 4.139566 -8.203652\n4.139566 -4.139566 -8.203652\n-4.139566 -4.139566 8.203652\nZr Si O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Zr\n0.875000 0.625000 0.750000 Zr\n0.375000 0.125000 0.250000 Zr\n0.875000 0.125000 0.750000 Zr\n0.655555 0.365793 0.710238 Si\n0.655555 0.945317 0.289762 Si\n0.695317 0.905555 0.789762 Si\n0.094445 0.304683 0.210238 Si\n0.094445 0.884207 0.789762 Si\n0.115793 0.905555 0.210238 Si\n0.054683 0.344445 0.710238 Si\n0.634207 0.344445 0.289762 Si\n0.749953 0.521111 0.771158 O\n0.749953 0.978795 0.228842 O\n0.728795 0.999953 0.728842 O\n0.000047 0.271205 0.271158 O\n0.000047 0.728889 0.728842 O\n0.271111 0.999953 0.271158 O\n0.021205 0.250047 0.771158 O\n0.478889 0.250047 0.228842 O\n",
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{
"id": "mp-1039317",
"created_at": "2022-09-04T14:47:00.542360Z",
"structure_string": "Ca4 Mg2\n1.0\n1.869333 -9.449634 0.000000\n1.869333 9.449634 0.000000\n0.000000 0.000000 5.916778\nCa Mg\n4 2\ndirect\n0.092438 0.907562 0.250000 Ca\n0.786259 0.213741 0.250000 Ca\n0.213741 0.786259 0.750000 Ca\n0.907562 0.092438 0.750000 Ca\n0.441768 0.558232 0.250000 Mg\n0.558232 0.441768 0.750000 Mg\n",
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{
"id": "mp-21674",
"created_at": "2022-09-04T14:47:00.543206Z",
"structure_string": "Pu20 Ir16\n1.0\n6.835498 0.000000 0.000000\n0.000000 7.525338 0.000000\n0.000000 0.000000 14.137057\nPu Ir\n20 16\ndirect\n0.699403 0.029250 0.250000 Pu\n0.199403 0.470750 0.250000 Pu\n0.800597 0.529250 0.750000 Pu\n0.300597 0.970750 0.750000 Pu\n0.855235 0.665025 0.117675 Pu\n0.355235 0.834975 0.382325 Pu\n0.644765 0.165025 0.882325 Pu\n0.144765 0.334975 0.617675 Pu\n0.144765 0.334975 0.882325 Pu\n0.644765 0.165025 0.617675 Pu\n0.355235 0.834975 0.117675 Pu\n0.855235 0.665025 0.382325 Pu\n0.000675 0.169789 0.095282 Pu\n0.500675 0.330211 0.404718 Pu\n0.499325 0.669789 0.904718 Pu\n0.999325 0.830211 0.595282 Pu\n0.999325 0.830211 0.904718 Pu\n0.499325 0.669789 0.595282 Pu\n0.500675 0.330211 0.095282 Pu\n0.000675 0.169789 0.404718 Pu\n0.042006 0.870729 0.250000 Ir\n0.542006 0.629271 0.250000 Ir\n0.457994 0.370729 0.750000 Ir\n0.957994 0.129271 0.750000 Ir\n0.830299 0.369278 0.250000 Ir\n0.330299 0.130722 0.250000 Ir\n0.669701 0.869278 0.750000 Ir\n0.169701 0.630722 0.750000 Ir\n0.803833 0.457641 0.966868 Ir\n0.303833 0.042359 0.533132 Ir\n0.696167 0.957641 0.033132 Ir\n0.196167 0.542359 0.466868 Ir\n0.196167 0.542359 0.033132 Ir\n0.696167 0.957641 0.466868 Ir\n0.303833 0.042359 0.966868 Ir\n0.803833 0.457641 0.533132 Ir\n",
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.7983195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.778000Z",
"spacegroup": 62
}
]
}