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{
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"updated_at": "2022-09-04T14:38:17.827009Z",
"structure_string": "Li4 Mn3 Fe2 Cu3 O16\n1.0\n-5.648288 -0.003003 0.001179\n2.821350 5.091525 0.094542\n-0.001772 -0.379694 -9.227918\nLi Mn Fe Cu O\n4 3 2 3 16\ndirect\n0.661686 0.323339 0.101479 Li\n0.991856 0.983686 0.001883 Li\n0.008787 0.017566 0.512594 Li\n0.344864 0.689718 0.600046 Li\n0.825636 0.651250 0.785461 Mn\n0.663144 0.832006 0.286393 Mn\n0.168880 0.832003 0.286392 Mn\n0.667868 0.335718 0.516561 Fe\n0.323617 0.647206 0.010098 Fe\n0.170992 0.341958 0.288379 Cu\n0.833007 0.171076 0.791366 Cu\n0.338093 0.171077 0.791365 Cu\n0.159713 0.319389 0.923638 O\n0.638285 0.784538 0.909080 O\n0.346576 0.693126 0.393000 O\n0.039903 0.530731 0.156809 O\n0.490865 0.530739 0.156808 O\n0.840364 0.680701 0.395263 O\n0.542900 0.511208 0.641799 O\n0.532549 0.065085 0.642509 O\n0.337558 0.161299 0.404057 O\n0.992882 0.985749 0.190962 O\n0.992800 0.985580 0.703949 O\n0.673053 0.346082 0.888299 O\n0.476074 0.952135 0.159033 O\n0.823745 0.161300 0.404054 O\n0.968326 0.511200 0.641805 O\n0.146273 0.784535 0.909082 O\n",
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{
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"structure_string": "Be6 Zn8 Si6 S2 O24\n1.0\n8.178182 0.000000 -0.000000\n-0.000000 8.178182 -0.000000\n0.000000 0.000000 8.178182\nBe Zn Si S O\n6 8 6 2 24\ndirect\n0.500000 0.750000 0.000000 Be\n0.500000 0.250000 0.000000 Be\n0.000000 0.500000 0.250000 Be\n0.000000 0.500000 0.750000 Be\n0.250000 0.000000 0.500000 Be\n0.750000 0.000000 0.500000 Be\n0.165412 0.165412 0.165412 Zn\n0.334587 0.665412 0.334587 Zn\n0.334587 0.334587 0.665412 Zn\n0.665412 0.334587 0.334587 Zn\n0.165412 0.834587 0.834587 Zn\n0.834587 0.165412 0.834587 Zn\n0.665412 0.665412 0.665412 Zn\n0.834587 0.834587 0.165412 Zn\n0.000000 0.750000 0.500000 Si\n0.750000 0.500000 0.000000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.500000 0.000000 0.750000 Si\n0.500000 0.000000 0.250000 Si\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.637411 0.637840 0.906033 O\n0.362589 0.362160 0.906033 O\n0.862159 0.862589 0.406033 O\n0.862159 0.137411 0.593967 O\n0.137411 0.593967 0.862159 O\n0.906033 0.637411 0.637840 O\n0.593967 0.137840 0.862589 O\n0.593967 0.862159 0.137411 O\n0.862589 0.406033 0.862159 O\n0.637840 0.906033 0.637411 O\n0.862589 0.593967 0.137840 O\n0.362589 0.637840 0.093967 O\n0.406033 0.137840 0.137411 O\n0.406033 0.862159 0.862589 O\n0.637411 0.362160 0.093967 O\n0.906033 0.362589 0.362160 O\n0.093967 0.362589 0.637840 O\n0.362160 0.093967 0.637411 O\n0.362160 0.906033 0.362589 O\n0.137840 0.137411 0.406033 O\n0.137840 0.862589 0.593967 O\n0.093967 0.637411 0.362160 O\n0.137411 0.406033 0.137840 O\n0.637840 0.093967 0.362589 O\n",
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"formula_full": "Be6 Zn8 Si6 S2 O24",
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{
"id": "jvasp-110166",
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"updated_at": "2022-09-04T14:38:26.884798Z",
"structure_string": "Sr1 La1 Tl1 Cu1 O5\n1.0\n3.786608 -0.000000 0.000000\n0.000000 3.786608 0.000000\n-0.000000 -0.000000 8.901052\nSr La Tl Cu O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.784421 Sr\n0.500000 0.500000 0.197012 La\n0.000000 0.000000 0.497873 Tl\n0.000000 0.000000 0.988280 Cu\n0.000000 0.000000 0.734248 O\n0.000000 0.000000 0.259758 O\n-0.000000 0.500000 0.008518 O\n0.500000 0.000000 0.008518 O\n0.500000 0.500000 0.481371 O\n",
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{
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"updated_at": "2022-09-04T14:38:29.051400Z",
"structure_string": "Ba2 Al2 B2 O6 F4\n1.0\n2.460211 -4.261211 -0.000000\n2.460211 4.261211 0.000000\n0.000000 -0.000000 9.413785\nBa Al B O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.749999 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.000000 Al\n0.333333 0.666667 0.500000 Al\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.500000 B\n0.944060 0.327132 0.500000 O\n0.055937 0.383069 0.000000 O\n0.383072 0.055940 0.500000 O\n0.327132 0.944062 0.000000 O\n0.616930 0.672868 0.000000 O\n0.672867 0.616928 0.500000 O\n0.666667 0.333333 0.802152 F\n0.333333 0.666667 0.697848 F\n0.333333 0.666667 0.302151 F\n0.666667 0.333333 0.197848 F\n",
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"formula_full": "Ba2 Al2 B2 O6 F4",
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{
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"created_at": "2022-09-04T14:38:33.342446Z",
"updated_at": "2022-09-04T14:38:33.342474Z",
"structure_string": "H12 Os1 N5 Cl3 O1\n1.0\n6.173289 0.034936 -2.653293\n-3.504761 5.556220 -1.412713\n0.022037 -0.034936 6.719299\nH Os N Cl O\n12 1 5 3 1\ndirect\n0.465277 0.132592 0.132592 H\n0.160190 0.394045 0.910763 H\n0.839811 0.750574 0.233857 H\n0.516718 0.910763 0.750574 H\n0.160190 0.910763 0.394046 H\n0.839811 0.233856 0.750574 H\n0.483283 0.233856 0.394046 H\n0.516718 0.750573 0.910764 H\n0.534723 0.667315 0.667316 H\n0.000000 0.667315 0.132592 H\n0.000000 0.132591 0.667315 H\n0.483283 0.394046 0.233857 H\n0.000000 0.029671 0.029671 Os\n0.000000 0.238108 0.238108 N\n0.591536 0.812595 0.812596 N\n0.000000 0.812595 0.221059 N\n0.000000 0.221058 0.812595 N\n0.408464 0.221059 0.221059 N\n0.000000 0.751146 0.751147 Cl\n0.500000 0.750702 0.250702 Cl\n0.500000 0.250701 0.750702 Cl\n0.000000 0.378869 0.378869 O\n",
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{
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"created_at": "2022-09-04T14:38:33.512478Z",
"updated_at": "2022-09-04T14:38:33.512511Z",
"structure_string": "Ba2 Fe4 P4 O14 F4\n1.0\n4.587583 0.000000 0.000000\n0.000000 6.929157 0.000000\n0.000000 0.000000 11.844402\nBa Fe P O F\n2 4 4 14 4\ndirect\n0.381628 0.000000 0.000000 Ba\n0.618372 0.500000 0.500000 Ba\n0.000000 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 Fe\n0.000000 0.250000 0.250000 Fe\n0.000000 0.750000 0.250000 Fe\n0.512426 0.000000 0.374871 P\n0.487574 0.500000 0.874871 P\n0.512426 0.000000 0.625129 P\n0.487574 0.500000 0.125129 P\n0.249347 0.000000 0.704195 O\n0.750652 0.500000 0.795805 O\n0.367339 0.000000 0.500000 O\n0.632660 0.500000 0.000000 O\n0.306432 0.684128 0.865838 O\n0.306432 0.315872 0.134162 O\n0.693567 0.184128 0.365838 O\n0.306432 0.315872 0.865838 O\n0.249347 0.000000 0.295805 O\n0.693567 0.815872 0.365838 O\n0.693567 0.815872 0.634162 O\n0.306432 0.684128 0.134162 O\n0.750652 0.500000 0.204195 O\n0.693567 0.184128 0.634162 O\n0.864244 0.000000 0.864552 F\n0.135755 0.500000 0.635448 F\n0.135755 0.500000 0.364552 F\n0.864244 0.000000 0.135448 F\n",
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{
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"structure_string": "Na6 Mn2 B2 S2 O14\n1.0\n0.000000 5.257519 0.014281\n6.840676 0.000000 0.000000\n0.000000 -0.089328 -9.017011\nNa Mn B S O\n6 2 2 2 14\ndirect\n0.250479 0.750000 0.064755 Na\n0.761943 0.008286 0.238111 Na\n0.761943 0.491714 0.238111 Na\n0.238056 0.508286 0.761889 Na\n0.238056 0.991715 0.761889 Na\n0.749521 0.250000 0.935245 Na\n0.242781 0.250000 0.337342 Mn\n0.757219 0.750000 0.662658 Mn\n0.732810 0.750000 0.938639 B\n0.267190 0.250000 0.061361 B\n0.289606 0.750000 0.417351 S\n0.710394 0.250000 0.582649 S\n0.519659 0.750000 0.842264 O\n0.786329 0.075403 0.670587 O\n0.786329 0.424597 0.670587 O\n0.427536 0.250000 0.558807 O\n0.163926 0.750000 0.563720 O\n0.836074 0.250000 0.436280 O\n0.710485 0.750000 0.088579 O\n0.213671 0.575403 0.329413 O\n0.213671 0.924598 0.329413 O\n0.480341 0.250000 0.157736 O\n0.034131 0.250000 0.134674 O\n0.965869 0.750000 0.865326 O\n0.572463 0.750000 0.441193 O\n0.289515 0.250000 0.911421 O\n",
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{
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"structure_string": "H6 C4 S2 N2 O2\n1.0\n5.422659 0.066672 0.726099\n2.409676 5.130241 1.555098\n0.039060 -0.116035 6.093504\nH C S N O\n6 4 2 2 2\ndirect\n0.937974 0.076248 0.889239 H\n0.437975 0.576252 0.389240 H\n0.659307 0.086445 0.750090 H\n0.159310 0.586443 0.250093 H\n0.163659 0.125835 0.533990 H\n0.663662 0.625834 0.033993 H\n0.808798 0.164801 0.740450 C\n0.308800 0.664801 0.240451 C\n0.939672 0.012952 0.384448 C\n0.439674 0.512951 0.884449 C\n0.668473 0.966544 0.360588 S\n0.168474 0.466545 0.860588 S\n0.976577 0.123316 0.539673 N\n0.476579 0.623315 0.039675 N\n0.161735 0.946221 0.236475 O\n0.661737 0.446219 0.736477 O\n",
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{
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"structure_string": "Ho1 H9 C5 N2 O8\n1.0\n6.399039 0.092026 1.782611\n2.449456 5.912389 1.782611\n0.125725 0.085315 6.516054\nHo H C N O\n1 9 5 2 8\ndirect\n0.095247 0.904753 -0.000000 Ho\n0.890629 0.553032 0.399258 H\n0.446968 0.109371 0.600741 H\n0.596414 0.655019 0.526198 H\n0.344981 0.403586 0.473801 H\n0.644847 0.378448 0.822436 H\n0.621552 0.355153 0.177563 H\n0.656207 0.712279 0.109362 H\n0.287721 0.343792 0.890637 H\n0.008282 0.991719 0.500000 H\n0.164177 0.835824 0.500000 C\n0.159867 0.364592 0.043877 C\n0.635408 0.840133 0.956122 C\n0.620241 0.200143 0.297676 C\n0.799857 0.379759 0.702323 C\n0.761540 0.543251 0.529216 N\n0.456749 0.238460 0.470783 N\n0.994496 0.234431 0.733752 O\n0.765569 0.005504 0.266248 O\n0.244476 0.745062 0.331014 O\n0.254939 0.755524 0.668985 O\n0.459925 0.891043 0.877814 O\n0.108957 0.540075 0.122185 O\n0.075463 0.216916 0.130160 O\n0.783084 0.924537 0.869839 O\n",
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{
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"structure_string": "Sr2 La2 Mg2 Ru2 O12\n1.0\n5.609583 0.000000 0.000000\n-0.000000 4.567475 3.230451\n-0.000000 -0.004936 9.673815\nSr La Mg Ru O\n2 2 2 2 12\ndirect\n0.222434 0.245558 0.250187 Sr\n0.777566 0.245558 0.750187 Sr\n0.284808 0.756288 0.750925 La\n0.715191 0.756288 0.250925 La\n0.753299 0.499945 0.000491 Mg\n0.246700 0.499945 0.500492 Mg\n0.750905 -0.000142 0.500174 Ru\n0.249095 -0.000142 0.000174 Ru\n0.240381 0.319357 0.755809 O\n0.759618 0.319358 0.255809 O\n0.522228 0.818561 0.965566 O\n0.477772 0.818562 0.465565 O\n0.968114 0.167369 0.038037 O\n0.042461 0.757855 0.962026 O\n0.466435 0.239133 0.032735 O\n0.533565 0.239132 0.532736 O\n0.734636 0.696076 0.744052 O\n0.957539 0.757856 0.462026 O\n0.031886 0.167369 0.538037 O\n0.265363 0.696076 0.244052 O\n",
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{
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"structure_string": "Ba1 Sr1 Nd1 Cu3 O7\n1.0\n3.813453 0.000000 0.000000\n0.000000 3.938505 0.000000\n-0.000000 0.000000 11.652193\nBa Sr Nd Cu O\n1 1 1 3 7\ndirect\n0.500000 0.499999 0.177785 Ba\n0.500000 0.499999 0.818964 Sr\n0.500000 0.499999 0.503615 Nd\n0.000000 0.000000 0.348755 Cu\n0.000000 0.000000 0.658241 Cu\n0.000000 0.000000 0.995775 Cu\n0.000000 0.000000 0.156321 O\n0.000000 0.000000 0.836458 O\n0.500000 0.000000 0.374445 O\n-0.000000 0.499999 0.371518 O\n0.500000 0.000000 0.633440 O\n-0.000000 0.499999 0.638373 O\n-0.000000 0.499999 0.986308 O\n",
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"formula_reduced": "BaSrNdCu3O7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 1.3969961253846153,
"spacegroup": 25
},
{
"id": "jvasp-117142",
"created_at": "2022-09-04T14:38:48.293278Z",
"updated_at": "2022-09-04T14:38:48.293296Z",
"structure_string": "Nd2 Co1 Te2 S2 O14\n1.0\n5.087883 0.098491 -1.562930\n-0.464358 7.156925 -3.561888\n0.021696 -0.143160 8.188522\nNd Co Te S O\n2 1 2 2 14\ndirect\n0.070142 0.251416 0.985621 Nd\n0.929858 0.748583 0.014378 Nd\n0.000000 0.000000 0.500000 Co\n0.500816 0.265895 0.647095 Te\n0.499184 0.734104 0.352904 Te\n0.751596 0.250290 0.262650 S\n0.248404 0.749709 0.737349 S\n0.724304 0.811722 0.254143 O\n0.275696 0.188277 0.745856 O\n0.262000 0.561748 0.116059 O\n0.737999 0.438252 0.883941 O\n0.186454 0.918185 0.905242 O\n0.813546 0.081814 0.094758 O\n0.127132 0.765790 0.558175 O\n0.464143 0.263624 0.234499 O\n0.741171 0.069490 0.656043 O\n0.872868 0.234210 0.441824 O\n0.135469 0.584841 0.734291 O\n0.864531 0.415158 0.265708 O\n0.535857 0.736375 0.765501 O\n0.258829 0.930509 0.343956 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Nd",
"Co",
"Te",
"S",
"O"
],
"chemical_system": "Co-Nd-O-S-Te",
"density": 4.99555038574226,
"density_atomic": 0.07092562525551382,
"volume": 296.0848060816699,
"volume_molar": 8.49078275771962,
"formula_full": "Nd2 Co1 Te2 S2 O14",
"formula_reduced": "Nd2CoTe2(SO7)2",
"formula_anonymous": "AB2C2D2E14",
"energy_above_hull": 2.6796889730158733,
"spacegroup": 2
}
]
}