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{
"id": "mp-1218715",
"created_at": "2022-09-04T14:41:21.392822Z",
"structure_string": "Sr4 Cu2 Bi4 O13\n1.0\n12.429701 2.857680 0.000000\n-12.429701 2.857680 0.000000\n0.000000 0.206230 5.639136\nSr Cu Bi O\n4 2 4 13\ndirect\n0.441216 0.068627 0.249168 Sr\n0.585321 0.933912 0.260560 Sr\n0.066088 0.414679 0.739440 Sr\n0.931373 0.558784 0.750832 Sr\n0.003110 0.501719 0.247756 Cu\n0.498281 0.996890 0.752244 Cu\n0.823642 0.678699 0.257651 Bi\n0.181012 0.312995 0.228623 Bi\n0.687005 0.818988 0.771377 Bi\n0.321301 0.176358 0.742349 Bi\n0.248347 0.751653 0.500000 O\n0.755868 0.244132 0.500000 O\n0.759427 0.240573 0.000000 O\n0.246088 0.753912 0.000000 O\n0.842572 0.532259 0.207556 O\n0.210130 0.499201 0.263005 O\n0.500799 0.789870 0.736995 O\n0.467741 0.157428 0.792444 O\n0.101413 0.898587 0.500000 O\n0.915428 0.084572 0.500000 O\n0.900898 0.099102 0.000000 O\n0.036749 0.963251 0.000000 O\n0.531192 0.468808 0.500000 O\n",
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{
"id": "mp-667638",
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"structure_string": "Sr20 Cu10 Bi20 O58\n1.0\n5.423797 0.000000 0.000000\n2.651309 13.725403 0.000000\n2.671309 3.130951 24.893404\nSr Cu Bi O\n20 10 20 58\ndirect\n0.816131 0.839606 0.510082 Sr\n0.803545 0.420834 0.930646 Sr\n0.174027 0.745876 0.871340 Sr\n0.155774 0.577707 0.072469 Sr\n0.307271 0.507854 0.829526 Sr\n0.794227 0.059352 0.321877 Sr\n0.289929 0.338422 0.030156 Sr\n0.285440 0.159452 0.226282 Sr\n0.169378 0.159972 0.486619 Sr\n0.296704 0.951730 0.416100 Sr\n0.645367 0.491853 0.172549 Sr\n0.791421 0.252657 0.129053 Sr\n0.819824 0.616025 0.717989 Sr\n0.674093 0.043747 0.580581 Sr\n0.156758 0.384183 0.282110 Sr\n0.671264 0.837633 0.773341 Sr\n0.658989 0.660144 0.971135 Sr\n0.317576 0.728562 0.608361 Sr\n0.659528 0.272031 0.388863 Sr\n0.173970 0.940639 0.676908 Sr\n0.221805 0.174583 0.354993 Cu\n0.241877 0.940070 0.547028 Cu\n0.750141 0.824217 0.644211 Cu\n0.215736 0.374956 0.155057 Cu\n0.233724 0.541151 0.949393 Cu\n0.723859 0.458829 0.051875 Cu\n0.731125 0.058085 0.451293 Cu\n0.745062 0.623794 0.845211 Cu\n0.716671 0.278892 0.255602 Cu\n0.249653 0.720138 0.743830 Cu\n0.879863 0.976832 0.180335 Bi\n0.057996 0.459494 0.427679 Bi\n0.540242 0.383075 0.684693 Bi\n0.866252 0.317919 0.782015 Bi\n0.609968 0.583427 0.318093 Bi\n0.603005 0.345437 0.531432 Bi\n0.426820 0.231927 0.892691 Bi\n0.881412 0.149846 0.989707 Bi\n0.467750 0.657363 0.466385 Bi\n0.042609 0.021522 0.821464 Bi\n0.551430 0.767554 0.109292 Bi\n0.051768 0.229488 0.631094 Bi\n0.952395 0.671925 0.224608 Bi\n0.422949 0.880663 0.273348 Bi\n0.421475 0.066073 0.087033 Bi\n0.931017 0.538129 0.570242 Bi\n0.572399 0.931951 0.915924 Bi\n0.579066 0.114124 0.734093 Bi\n0.024910 0.849263 0.012671 Bi\n0.886690 0.775912 0.366801 Bi\n0.476454 0.307957 0.810382 O\n0.838259 0.109053 0.212801 O\n0.838058 0.462879 0.798469 O\n0.112231 0.540136 0.194019 O\n0.919566 0.657401 0.610483 O\n0.498787 0.669078 0.793008 O\n0.479800 0.497816 0.999919 O\n0.592665 0.632917 0.080085 O\n0.995836 0.883892 0.596409 O\n0.469709 0.224100 0.303538 O\n0.187233 0.334507 0.392024 O\n0.301684 0.011209 0.306814 O\n0.598431 0.691307 0.188893 O\n0.961032 0.232790 0.307127 O\n0.302406 0.199179 0.118419 O\n0.962785 0.330752 0.206950 O\n0.478386 0.115065 0.402765 O\n0.819558 0.889923 0.269566 O\n0.983364 0.000415 0.500158 O\n0.617604 0.993816 0.692045 O\n0.607617 0.211468 0.504837 O\n0.817204 0.067603 0.091274 O\n0.485569 0.999416 0.499168 O\n0.615175 0.801831 0.881587 O\n0.483500 0.795720 0.359592 O\n0.977750 0.119180 0.405226 O\n0.489736 0.580846 0.897060 O\n0.499492 0.765185 0.691730 O\n0.836170 0.455559 0.646478 O\n0.005036 0.666834 0.794051 O\n0.975648 0.538574 0.350700 O\n0.691747 0.417134 0.450078 O\n0.467982 0.415612 0.102891 O\n0.986458 0.583576 0.897703 O\n0.971968 0.935702 0.905003 O\n0.642511 0.021784 0.813941 O\n0.151577 0.717764 0.980943 O\n0.847696 0.283879 0.018896 O\n0.306167 0.368447 0.919811 O\n0.480890 0.148188 0.000305 O\n0.976586 0.502632 0.001202 O\n0.501523 0.882535 0.594398 O\n0.118550 0.097047 0.600457 O\n0.467480 0.332323 0.206089 O\n0.968374 0.418101 0.103522 O\n0.160064 0.892200 0.786756 O\n0.818548 0.228078 0.905134 O\n0.633674 0.852849 0.998023 O\n0.993185 0.776289 0.696390 O\n0.952401 0.773198 0.093980 O\n0.629042 0.250723 0.642788 O\n0.478355 0.981464 0.181553 O\n0.843223 0.690170 0.449992 O\n0.849826 0.905038 0.401285 O\n0.321644 0.786886 0.498496 O\n0.975833 0.117069 0.729156 O\n0.549547 0.583570 0.547986 O\n0.998268 0.309711 0.548372 O\n",
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"density": 6.716345310978529,
"density_atomic": 0.05827884506930527,
"volume": 1853.1595791159943,
"volume_molar": 10.333322070535994,
"formula_full": "Sr20 Cu10 Bi20 O58",
"formula_reduced": "Sr10Cu5Bi10O29",
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"energy": -658.70499786,
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"updated_at": "2021-11-28T01:34:31.616000Z",
"spacegroup": 1
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{
"id": "mp-1046272",
"created_at": "2022-09-04T14:41:28.729026Z",
"structure_string": "Sr4 Cu4 Bi2 O14\n1.0\n-2.564131 2.587324 13.769648\n2.564131 -2.587324 13.769648\n2.564131 2.587324 -13.769648\nSr Cu Bi O\n4 4 2 14\ndirect\n0.641382 0.617723 0.976715 Sr\n0.358618 0.335333 0.976341 Sr\n0.141008 0.117723 0.976341 Sr\n0.858992 0.835333 0.976715 Sr\n0.561583 0.038788 0.478550 Cu\n0.438417 0.916966 0.477205 Cu\n0.060239 0.538788 0.477205 Cu\n0.939761 0.416966 0.478550 Cu\n0.238319 0.750917 0.489236 Bi\n0.761681 0.250917 0.512598 Bi\n0.818522 0.678498 0.997019 O\n0.181478 0.178498 0.859976 O\n0.326014 0.302717 0.478638 O\n0.673986 0.152624 0.976703 O\n0.324079 0.802717 0.976703 O\n0.675921 0.652624 0.478638 O\n0.825387 0.802674 0.476869 O\n0.174613 0.651482 0.977287 O\n0.825805 0.302674 0.977287 O\n0.174195 0.151482 0.476869 O\n0.177034 0.644873 0.480470 O\n0.822966 0.303436 0.467838 O\n0.664402 0.144873 0.467838 O\n0.335598 0.803436 0.480470 O\n",
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"formula_full": "Sr4 Cu4 Bi2 O14",
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{
"id": "mp-546898",
"created_at": "2022-09-04T14:45:52.928289Z",
"structure_string": "Sr2 Cu1 Br2 O2\n1.0\n-1.997002 1.997002 9.466084\n1.997002 -1.997002 9.466084\n1.997002 1.997002 -9.466084\nSr Cu Br O\n2 1 2 2\ndirect\n0.589913 0.589913 0.000000 Sr\n0.410087 0.410087 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.832108 0.832108 0.000000 Br\n0.167892 0.167892 0.000000 Br\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
"id": "mp-552537",
"created_at": "2022-09-04T14:45:07.318973Z",
"structure_string": "Sr2 Cu1 Br1 O2\n1.0\n9.621541 -2.037541 0.000000\n9.621541 2.037541 0.000000\n9.190054 0.000000 3.502647\nSr Cu Br O\n2 1 1 2\ndirect\n0.252999 0.252999 0.252999 Sr\n0.747001 0.747001 0.747001 Sr\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Br\n0.436388 0.436388 0.436388 O\n0.563612 0.563612 0.563612 O\n",
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{
"id": "mp-1147556",
"created_at": "2022-09-04T14:44:01.801194Z",
"structure_string": "Sr2 Cu1 Br2 O2\n1.0\n4.935973 0.000000 0.000000\n0.000000 4.935973 0.000000\n0.000000 0.000000 6.571782\nSr Cu Br O\n2 1 2 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.000000 Br\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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"spacegroup": 123
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{
"id": "mp-23133",
"created_at": "2022-09-04T14:47:08.070887Z",
"structure_string": "Sr2 Cu3 Br2 O4\n1.0\n-2.759395 2.759395 6.849066\n2.759395 -2.759395 6.849066\n2.759395 2.759395 -6.849066\nSr Cu Br O\n2 3 2 4\ndirect\n0.369391 0.369391 0.000000 Sr\n0.630609 0.630609 0.000000 Sr\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.750000 0.250000 0.500000 Br\n0.250000 0.750000 0.500000 Br\n0.750172 0.750172 0.500343 O\n0.249828 0.249828 0.499657 O\n0.249828 0.750172 0.000000 O\n0.750172 0.249828 0.000000 O\n",
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],
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"density": 4.6940645601753115,
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"volume": 208.6022981108631,
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"formula_full": "Sr2 Cu3 Br2 O4",
"formula_reduced": "Sr2Cu3(BrO2)2",
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"energy": -58.42552647,
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{
"id": "mp-1218825",
"created_at": "2022-09-04T14:39:37.661929Z",
"structure_string": "Sr2 Cu1 C1 O5\n1.0\n3.705379 0.000000 0.000000\n0.000000 4.350796 0.000000\n0.000000 0.000000 7.583214\nSr Cu C O\n2 1 1 5\ndirect\n0.500000 0.503888 0.773695 Sr\n0.500000 0.503888 0.226305 Sr\n0.000000 0.999279 0.000000 Cu\n0.000000 0.985146 0.500000 C\n0.500000 0.001145 0.000000 O\n0.000000 0.506696 0.000000 O\n0.000000 0.686781 0.500000 O\n0.000000 0.127589 0.349539 O\n0.000000 0.127589 0.650461 O\n",
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],
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"formula_full": "Sr2 Cu1 C1 O5",
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"formula_anonymous": "ABC2D5",
"energy": -62.28979636,
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{
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},
{
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{
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"structure_string": "Sr8 Cu4 C4 O20\n1.0\n-3.934426 3.934426 7.648541\n3.934426 -3.934426 7.648541\n3.934426 3.934426 -7.648541\nSr Cu C O\n8 4 4 20\ndirect\n0.127505 0.127505 0.000000 Sr\n0.872495 0.872495 0.000000 Sr\n0.350186 0.350186 0.000000 Sr\n0.649814 0.649814 0.000000 Sr\n0.134233 0.634233 0.500000 Sr\n0.365767 0.865767 0.500000 Sr\n0.865767 0.365767 0.500000 Sr\n0.634233 0.134233 0.500000 Sr\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.736701 0.250340 0.987041 C\n0.263299 0.749660 0.012959 C\n0.749660 0.736701 0.486361 C\n0.250340 0.263299 0.513639 C\n0.083610 0.267230 0.350840 O\n0.267230 0.916390 0.183620 O\n0.732770 0.083610 0.816380 O\n0.916390 0.732770 0.649160 O\n0.404159 0.333878 0.595168 O\n0.191008 0.595841 0.929718 O\n0.666122 0.261290 0.070282 O\n0.738710 0.808992 0.404832 O\n0.333878 0.738710 0.929718 O\n0.808992 0.404159 0.070282 O\n0.261290 0.191008 0.595168 O\n0.595841 0.666122 0.404832 O\n0.988256 0.237849 0.751709 O\n0.763452 0.011744 0.249593 O\n0.762151 0.513860 0.750407 O\n0.486140 0.236548 0.248291 O\n0.513860 0.763452 0.751709 O\n0.237849 0.486140 0.249593 O\n0.236548 0.988256 0.750407 O\n0.011744 0.762151 0.248291 O\n",
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{
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}
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}