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{
"id": "mp-1239203",
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{
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{
"id": "mp-1218789",
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"structure_string": "Sr4 La6 Fe8 Cu2 O30\n1.0\n3.915573 0.000749 3.917449\n0.000828 3.915153 3.917370\n-11.723039 -11.722336 15.643864\nSr La Fe Cu O\n4 6 8 2 30\ndirect\n0.500393 0.500395 0.498780 Sr\n0.000406 0.000409 0.998741 Sr\n0.599606 0.599606 0.201202 Sr\n0.099579 0.099578 0.701282 Sr\n0.300000 0.300000 0.099997 La\n0.799996 0.799999 0.600004 La\n0.899072 0.899063 0.302787 La\n0.399047 0.399036 0.802851 La\n0.200937 0.200948 0.397197 La\n0.700947 0.700961 0.897173 La\n0.850094 0.850118 0.449709 Fe\n0.350119 0.350128 0.949697 Fe\n0.249910 0.249881 0.250255 Fe\n0.749897 0.749885 0.750343 Fe\n0.650089 0.650083 0.049722 Fe\n0.150091 0.150081 0.549742 Fe\n0.949920 0.949925 0.150260 Fe\n0.449899 0.449909 0.650273 Fe\n0.049989 0.049989 0.850009 Cu\n0.550026 0.550026 0.349988 Cu\n0.299985 0.800007 0.099985 O\n0.800008 0.299982 0.600016 O\n0.800002 0.800002 0.099983 O\n0.299989 0.299989 0.600019 O\n0.800005 0.299988 0.099985 O\n0.299983 0.800005 0.600016 O\n0.190251 0.705713 0.398099 O\n0.690089 0.205774 0.898134 O\n0.909795 0.394254 0.301862 O\n0.409878 0.894199 0.801902 O\n0.394219 0.394243 0.301928 O\n0.894167 0.894193 0.801975 O\n0.705778 0.705752 0.398032 O\n0.205843 0.205816 0.898065 O\n0.705739 0.190212 0.398111 O\n0.205799 0.690053 0.898144 O\n0.394227 0.909834 0.301851 O\n0.894174 0.409914 0.801892 O\n0.599721 0.100554 0.199148 O\n0.099778 0.600507 0.699180 O\n0.000255 0.499484 0.000829 O\n0.500274 0.999465 0.500842 O\n0.100582 0.100568 0.199125 O\n0.600523 0.600510 0.699151 O\n0.499466 0.499479 0.000855 O\n0.999442 0.999456 0.500865 O\n0.100574 0.599691 0.199154 O\n0.600523 0.099754 0.699185 O\n0.499468 0.000279 0.000823 O\n0.999447 0.500302 0.500835 O\n",
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{
"id": "mp-1079852",
"created_at": "2022-09-04T14:43:53.924396Z",
"structure_string": "Er3 Zn3 Pd3\n1.0\n3.659677 -6.338747 0.000000\n3.659677 6.338747 0.000000\n0.000000 0.000000 3.789420\nEr Zn Pd\n3 3 3\ndirect\n0.594253 0.000000 0.000000 Er\n0.000000 0.594253 0.000000 Er\n0.405747 0.405747 0.000000 Er\n0.253519 0.000000 0.500000 Zn\n0.000000 0.253519 0.500000 Zn\n0.746481 0.746481 0.500000 Zn\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n0.666667 0.333333 0.500000 Pd\n",
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"spacegroup": 189
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{
"id": "mp-1104372",
"created_at": "2022-09-04T14:43:53.926850Z",
"structure_string": "Nb6 Zn7\n1.0\n-2.549212 -4.415364 0.000000\n-5.098424 0.000000 0.000000\n-2.549212 -1.471788 -9.171771\nNb Zn\n6 7\ndirect\n0.835512 0.835512 0.493465 Nb\n0.164488 0.164488 0.506535 Nb\n0.649992 0.649992 0.050023 Nb\n0.350008 0.350008 0.949977 Nb\n0.544871 0.544871 0.365387 Nb\n0.455129 0.455129 0.634613 Nb\n0.000000 0.000000 0.000000 Zn\n0.906587 0.906587 0.772638 Zn\n0.414187 0.906587 0.772638 Zn\n0.906587 0.414187 0.772638 Zn\n0.093413 0.093413 0.227362 Zn\n0.585813 0.093413 0.227362 Zn\n0.093413 0.585813 0.227362 Zn\n",
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{
"id": "mp-1094551",
"created_at": "2022-09-04T14:43:53.956955Z",
"structure_string": "Mg3 Sb1\n1.0\n-2.201685 2.201685 4.766767\n2.201685 -2.201685 4.766767\n2.201685 2.201685 -4.766767\nMg Sb\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n",
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"spacegroup": 139
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{
"id": "mp-1217931",
"created_at": "2022-09-04T14:43:53.998757Z",
"structure_string": "Ta1 Ni3\n1.0\n-1.347702 -2.334165 0.000000\n-2.695405 0.000000 0.000000\n0.000000 0.000000 -8.209394\nTa Ni\n1 3\ndirect\n0.333345 0.333327 0.375000 Ta\n0.333324 0.333338 0.875000 Ni\n0.666665 0.666667 0.113188 Ni\n0.666665 0.666667 0.636812 Ni\n",
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{
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"structure_string": "Yb2 Ni1 Ge6\n1.0\n0.000000 3.918417 0.000000\n4.125219 0.000000 0.000000\n0.000000 -1.959208 -11.036007\nYb Ni Ge\n2 1 6\ndirect\n0.778902 0.500000 0.557803 Yb\n0.110909 0.500000 0.221818 Yb\n0.556351 0.000000 0.112702 Ni\n0.500200 0.500000 0.000400 Ge\n0.387830 0.500000 0.775660 Ge\n0.997235 0.000000 0.994470 Ge\n0.884036 0.000000 0.768071 Ge\n0.661555 0.000000 0.323109 Ge\n0.229983 0.000000 0.459967 Ge\n",
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{
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"structure_string": "Zn1 Ge1 N2\n1.0\n1.606753 -2.782978 0.000000\n1.606753 2.782978 0.000000\n0.000000 0.000000 5.351012\nZn Ge N\n1 1 2\ndirect\n0.666667 0.333333 0.508800 Zn\n0.000000 0.000000 0.976752 Ge\n0.666667 0.333333 0.113516 N\n0.000000 0.000000 0.640931 N\n",
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{
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{
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"created_at": "2022-09-04T14:43:53.938716Z",
"structure_string": "Na1 Fe2 Mo2 O10\n1.0\n3.015413 4.974955 0.000000\n-3.015413 4.974955 0.000000\n0.000000 3.657588 7.175526\nNa Fe Mo O\n1 2 2 10\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.423790 0.423790 0.774023 Mo\n0.576210 0.576210 0.225977 Mo\n0.335793 0.335793 0.608201 O\n0.664207 0.664207 0.391799 O\n0.779187 0.304733 0.748545 O\n0.304733 0.779187 0.748545 O\n0.220813 0.695267 0.251455 O\n0.695267 0.220813 0.251455 O\n0.276218 0.276218 0.998309 O\n0.723782 0.723782 0.001691 O\n0.183015 0.183015 0.424709 O\n0.816985 0.816985 0.575291 O\n",
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{
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"structure_string": "Mg16 Al4 Si12\n1.0\n6.559292 0.000000 0.000000\n0.000000 6.559292 0.000000\n0.000000 0.000000 13.820557\nMg Al Si\n16 4 12\ndirect\n0.816225 0.155542 0.097088 Mg\n0.183775 0.155542 0.597088 Mg\n0.816225 0.844458 0.597088 Mg\n0.183775 0.844458 0.097088 Mg\n0.655542 0.316225 0.597088 Mg\n0.344458 0.316225 0.097088 Mg\n0.655542 0.683775 0.097088 Mg\n0.344458 0.683775 0.597088 Mg\n0.683775 0.344458 0.902912 Mg\n0.316225 0.344458 0.402912 Mg\n0.683775 0.655542 0.402912 Mg\n0.316225 0.655542 0.902912 Mg\n0.844458 0.183775 0.402912 Mg\n0.155542 0.183775 0.902912 Mg\n0.844458 0.816225 0.902912 Mg\n0.155542 0.816225 0.402912 Mg\n0.000000 0.500000 0.218743 Al\n0.000000 0.500000 0.718743 Al\n0.500000 0.000000 0.781257 Al\n0.500000 0.000000 0.281257 Al\n0.000000 0.500000 0.016236 Si\n0.000000 0.500000 0.516236 Si\n0.500000 0.000000 0.983764 Si\n0.500000 0.000000 0.483764 Si\n0.632680 0.367320 0.250000 Si\n0.367320 0.367320 0.750000 Si\n0.632680 0.632680 0.750000 Si\n0.367320 0.632680 0.250000 Si\n0.867320 0.132680 0.750000 Si\n0.132680 0.132680 0.250000 Si\n0.867320 0.867320 0.250000 Si\n0.132680 0.867320 0.750000 Si\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.84277413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.055000Z",
"spacegroup": 130
}
]
}