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"structure_string": "Zn3 In2 O6\n1.0\n3.414695 -0.000346 13.815005\n1.681746 2.971846 13.815005\n-0.000594 -0.000346 14.230759\nZn In O\n3 2 6\ndirect\n0.262336 0.262335 0.262336 Zn\n0.738186 0.738184 0.738185 Zn\n0.131157 0.131157 0.131157 Zn\n0.000311 0.000311 0.000311 In\n0.863223 0.863220 0.863221 In\n0.915199 0.915196 0.915197 O\n0.083976 0.083976 0.083976 O\n0.195177 0.195176 0.195177 O\n0.810555 0.810553 0.810554 O\n0.308695 0.308694 0.308695 O\n0.691240 0.691237 0.691239 O\n",
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"structure_string": "Sr6 B4 S12\n1.0\n5.982843 -0.004553 1.083207\n2.317609 5.515715 1.083207\n0.003682 0.002445 15.438739\nSr B S\n6 4 12\ndirect\n0.022525 0.977475 0.750000 Sr\n0.353068 0.321094 0.586863 Sr\n0.678906 0.646933 0.913138 Sr\n0.646931 0.678908 0.413138 Sr\n0.321093 0.353069 0.086863 Sr\n0.977473 0.022527 0.250000 Sr\n0.532705 0.744408 0.134943 B\n0.744406 0.532707 0.634943 B\n0.467293 0.255594 0.865058 B\n0.255593 0.467295 0.365058 B\n0.473620 0.082382 0.779610 S\n0.082381 0.473622 0.279610 S\n0.526378 0.917620 0.220390 S\n0.124877 0.726554 0.430325 S\n0.232265 0.546269 0.892403 S\n0.546267 0.232267 0.392403 S\n0.767733 0.453733 0.107598 S\n0.875122 0.273449 0.569675 S\n0.726551 0.124879 0.930325 S\n0.273447 0.875124 0.069675 S\n0.917617 0.526380 0.720390 S\n0.453731 0.767736 0.607598 S\n",
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{
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"created_at": "2022-09-04T14:38:47.793553Z",
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"structure_string": "Ta6 Cu4 S12\n1.0\n8.898206 -0.004240 0.000000\n-8.258252 3.313513 0.000000\n0.000000 0.000000 13.116591\nTa Cu S\n6 4 12\ndirect\n0.278341 0.721658 0.248937 Ta\n0.609163 0.390837 0.250700 Ta\n0.943378 0.056623 0.250471 Ta\n0.721659 0.278341 0.748937 Ta\n0.056622 0.943377 0.750471 Ta\n0.390837 0.609162 0.750700 Ta\n0.279483 0.720516 0.034645 Cu\n0.053546 0.946453 0.964969 Cu\n0.720517 0.279483 0.534645 Cu\n0.946454 0.053547 0.464969 Cu\n0.278080 0.721919 0.866459 S\n0.392092 0.607907 0.129378 S\n0.054398 0.945601 0.132627 S\n0.718387 0.281613 0.129088 S\n0.384838 0.615161 0.371847 S\n0.281613 0.718386 0.629088 S\n0.721920 0.278080 0.366459 S\n0.945602 0.054398 0.632627 S\n0.607908 0.392092 0.629378 S\n0.615162 0.384838 0.871847 S\n0.057796 0.942203 0.370880 S\n0.942204 0.057796 0.870880 S\n",
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"created_at": "2022-09-04T14:38:04.006021Z",
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"structure_string": "Li4 Cr6 O12\n1.0\n5.036489 -0.027511 -0.000000\n2.481688 4.312993 0.000000\n-0.000000 -0.000000 9.942040\nLi Cr O\n4 6 12\ndirect\n0.500000 0.147030 0.750000 Li\n0.500000 0.352970 0.250000 Li\n0.500001 0.647029 0.750000 Li\n0.500001 0.852970 0.250000 Li\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.323866 0.338068 0.000000 Cr\n0.323866 0.838067 0.500000 Cr\n0.676135 0.161932 0.500000 Cr\n0.676135 0.661932 0.000000 Cr\n0.660880 0.330247 0.893291 O\n0.660880 0.008873 0.106709 O\n0.339120 0.669752 0.106709 O\n0.339120 0.491127 0.606709 O\n0.339120 0.169753 0.393291 O\n0.000000 0.171684 0.601666 O\n0.339121 0.991127 0.893291 O\n0.000000 0.671684 0.898334 O\n0.000000 0.328315 0.101666 O\n0.660881 0.508872 0.393291 O\n0.000001 0.828315 0.398334 O\n0.660881 0.830247 0.606709 O\n",
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"structure_string": "Ba6 B4 O12\n1.0\n4.806374 2.774961 4.471811\n-4.806374 2.774961 4.471811\n-0.000000 -5.549923 4.471811\nBa B O\n6 4 12\ndirect\n0.099073 0.750000 0.400928 Ba\n0.250000 0.599072 0.900927 Ba\n0.599072 0.900927 0.250000 Ba\n0.400928 0.099073 0.750000 Ba\n0.750000 0.400928 0.099072 Ba\n0.900927 0.250000 0.599072 Ba\n0.885899 0.885899 0.885899 B\n0.614100 0.614100 0.614100 B\n0.114100 0.114100 0.114100 B\n0.385900 0.385900 0.385900 B\n0.529165 0.237941 0.392353 O\n0.892353 0.737941 0.029165 O\n0.762059 0.607647 0.470835 O\n0.607647 0.470835 0.762059 O\n0.392353 0.529165 0.237941 O\n0.029166 0.892353 0.737941 O\n0.237941 0.392353 0.529165 O\n0.470835 0.762059 0.607647 O\n0.262059 0.970834 0.107647 O\n0.737941 0.029166 0.892353 O\n0.107647 0.262059 0.970834 O\n0.970834 0.107647 0.262059 O\n",
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"structure_string": "Hg6 B4 O12\n1.0\n6.750811 -0.071494 0.782628\n0.688915 6.715947 0.782628\n-0.080051 -0.071494 6.795553\nHg B O\n6 4 12\ndirect\n0.608435 0.891565 0.250000 Hg\n0.891564 0.250001 0.608435 Hg\n0.391565 0.108436 0.750000 Hg\n0.750000 0.391565 0.108436 Hg\n0.108435 0.750001 0.391565 Hg\n0.250000 0.608436 0.891564 Hg\n0.114191 0.114191 0.114191 B\n0.385809 0.385810 0.385809 B\n0.614190 0.614192 0.614191 B\n0.885808 0.885811 0.885809 B\n0.788812 0.536952 0.515871 O\n0.515871 0.788814 0.536951 O\n0.536950 0.515872 0.788813 O\n0.711186 0.984130 0.963049 O\n0.036951 0.288813 0.015871 O\n0.015871 0.036951 0.288813 O\n0.484129 0.211188 0.463049 O\n0.463049 0.484129 0.211187 O\n0.211187 0.463050 0.484129 O\n0.963049 0.711189 0.984129 O\n0.984128 0.963051 0.711187 O\n0.288813 0.015871 0.036951 O\n",
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"volume_molar": 9.610093863506407,
"formula_full": "Ho6 Al4 Ni12",
"formula_reduced": "Ho3(AlNi3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 1.462218790909091,
"spacegroup": 229
}
]
}