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{
"id": "jvasp-58588",
"created_at": "2022-09-04T14:37:20.127796Z",
"updated_at": "2022-09-04T14:37:20.127822Z",
"structure_string": "Ca2 Cu4 O8\n1.0\n6.154172 -0.039730 0.001157\n3.042680 5.349533 0.001158\n3.066562 1.770481 5.007676\nCa Cu O\n2 4 8\ndirect\n0.125000 0.624999 0.625001 Ca\n0.624999 0.124999 0.625001 Ca\n0.985553 0.985553 0.014447 Cu\n0.264446 0.264446 0.235554 Cu\n0.625000 0.624999 0.125001 Cu\n0.625000 0.624999 0.625001 Cu\n0.406342 0.406342 0.333381 O\n0.401232 0.876794 0.360988 O\n0.406342 0.406342 0.853936 O\n0.876794 0.401232 0.360988 O\n0.373205 0.848766 0.889014 O\n0.848767 0.373205 0.889014 O\n0.843657 0.843657 0.396067 O\n0.843657 0.843656 0.916621 O\n",
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{
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"structure_string": "Mg2 Mo4 O8\n1.0\n5.980715 0.038039 0.004993\n2.957132 5.198538 0.016414\n2.975420 1.732194 4.992524\nMg Mo O\n2 4 8\ndirect\n0.859545 0.359560 0.921330 Mg\n0.104774 0.604772 0.185654 Mg\n0.477098 0.977104 0.516430 Mo\n0.530060 0.030045 0.909835 Mo\n0.029376 0.977101 0.516429 Mo\n0.477099 0.529369 0.516437 Mo\n0.234051 0.734073 0.797785 O\n0.719385 0.776537 0.227566 O\n0.276546 0.219384 0.227569 O\n0.771139 0.271146 0.716652 O\n0.771128 0.741066 0.716650 O\n0.241058 0.271113 0.716697 O\n0.276521 0.776495 0.227595 O\n0.732230 0.232237 0.303357 O\n",
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"formula_full": "Mg2 Mo4 O8",
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{
"id": "jvasp-85269",
"created_at": "2022-09-04T14:37:12.513871Z",
"updated_at": "2022-09-04T14:37:12.513892Z",
"structure_string": "Rb4 Cu2 Br4 Cl4\n1.0\n6.493311 -0.000000 -2.893462\n-0.000000 7.109268 0.000000\n0.105199 -0.000000 8.968732\nRb Cu Br Cl\n4 2 4 4\ndirect\n0.134592 0.500000 0.269183 Rb\n0.634592 0.000000 0.269183 Rb\n0.865408 0.500000 0.730817 Rb\n0.365408 0.000000 0.730817 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.156996 0.000000 0.313991 Br\n0.843004 0.000000 0.686009 Br\n0.656996 0.500000 0.313991 Br\n0.343004 0.500000 0.686009 Br\n0.772790 0.227199 0.000000 Cl\n0.227210 0.772801 0.000000 Cl\n0.272790 0.272801 0.000000 Cl\n0.727210 0.727200 0.000000 Cl\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Br-Cl-Cu-Rb",
"density": 3.712175628308957,
"density_atomic": 0.03363890569272459,
"volume": 416.1847631989977,
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"formula_full": "Rb4 Cu2 Br4 Cl4",
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"formula_anonymous": "AB2C2D2",
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"spacegroup": 64
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{
"id": "jvasp-10931",
"created_at": "2022-09-04T14:37:20.147058Z",
"updated_at": "2022-09-04T14:37:20.147087Z",
"structure_string": "Ca2 Mn2 F10\n1.0\n5.554740 0.018454 -0.025791\n-1.818123 5.251585 0.022890\n-2.753071 -2.001370 7.036071\nCa Mn F\n2 2 10\ndirect\n0.797742 0.544484 0.249685 Ca\n0.205796 0.452578 0.750050 Ca\n0.001777 0.998533 -0.000129 Mn\n0.501772 0.998526 0.499866 Mn\n0.838905 0.088055 0.751088 F\n0.164637 0.908979 0.248664 F\n0.371125 0.203719 0.615891 F\n0.084063 0.749421 0.880010 F\n0.658198 0.715061 0.971230 F\n0.246247 0.687316 0.530126 F\n0.345339 0.282012 0.028504 F\n0.757288 0.309726 0.469609 F\n0.919503 0.247658 0.119735 F\n0.632429 0.793330 0.383857 F\n",
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{
"id": "jvasp-10890",
"created_at": "2022-09-04T14:37:18.927819Z",
"updated_at": "2022-09-04T14:37:18.927852Z",
"structure_string": "K1 Cr5 S8\n1.0\n3.407885 0.000000 -0.660016\n-0.412037 8.376246 -2.127482\n-0.043068 0.014013 8.905650\nK Cr S\n1 5 8\ndirect\n0.499999 0.500000 -0.000000 K\n0.703941 0.334919 0.407884 Cr\n0.346229 0.027637 0.692460 Cr\n0.653768 0.972363 0.307539 Cr\n0.000000 0.000000 0.000000 Cr\n0.296056 0.665081 0.592115 Cr\n0.237343 0.153331 0.474688 S\n0.762655 0.846669 0.525312 S\n0.168842 0.488952 0.337686 S\n0.831155 0.511049 0.662314 S\n0.084235 0.818351 0.168473 S\n0.915762 0.181649 0.831527 S\n0.426138 0.844984 0.852279 S\n0.573860 0.155016 0.147721 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.055100406741096696,
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"formula_full": "K1 Cr5 S8",
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"spacegroup": 12
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{
"id": "jvasp-9363",
"created_at": "2022-09-04T14:37:20.223125Z",
"updated_at": "2022-09-04T14:37:20.223155Z",
"structure_string": "Ba1 Zn1 Fe4 O8\n1.0\n2.689628 -4.658573 -0.000000\n2.689628 4.658573 -0.000000\n-0.000000 -0.000000 7.246895\nBa Zn Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.740883 Fe\n0.666667 0.333333 0.740883 Fe\n0.333333 0.666667 0.259118 Fe\n0.666667 0.333333 0.259118 Fe\n0.315330 0.315330 0.676863 O\n0.684670 0.000000 0.676863 O\n0.000000 0.684670 0.676863 O\n0.684671 0.684671 0.323138 O\n0.000000 0.315330 0.323138 O\n0.315330 0.000000 0.323138 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
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],
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"density_atomic": 0.07709051528241262,
"volume": 181.60470128799295,
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"formula_full": "Ba1 Zn1 Fe4 O8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 162
},
{
"id": "jvasp-10048",
"created_at": "2022-09-04T14:37:26.898893Z",
"updated_at": "2022-09-04T14:37:26.898900Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n6.025909 0.037588 -0.091020\n3.045506 5.199796 -0.091020\n2.949487 1.702887 4.816493\nMn Zn O\n4 2 8\ndirect\n0.989965 0.989966 0.010035 Mn\n0.260035 0.260035 0.239965 Mn\n0.625000 0.625001 0.125000 Mn\n0.625000 0.625001 0.625000 Mn\n0.125000 0.625001 0.625000 Zn\n0.625000 0.125001 0.625000 Zn\n0.402247 0.402247 0.358082 O\n0.404390 0.848250 0.373681 O\n0.402247 0.402248 0.837426 O\n0.848249 0.404390 0.373681 O\n0.401751 0.845612 0.876319 O\n0.845611 0.401752 0.876319 O\n0.847754 0.847755 0.412573 O\n0.847754 0.847755 0.891917 O\n",
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{
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"created_at": "2022-09-04T14:37:19.537539Z",
"updated_at": "2022-09-04T14:37:19.537565Z",
"structure_string": "Hg4 Ge2 O8\n1.0\n6.154815 0.001086 -1.682463\n-3.372901 5.148328 -1.682463\n-0.010638 -0.019693 6.733615\nHg Ge O\n4 2 8\ndirect\n0.199140 0.800861 0.250000 Hg\n0.550860 0.449141 0.250000 Hg\n0.800860 0.199141 0.750000 Hg\n0.449140 0.550861 0.750000 Hg\n0.875000 0.125001 0.250000 Ge\n0.125000 0.875001 0.750000 Ge\n0.753248 0.791863 0.083109 O\n0.708753 0.170141 0.416892 O\n0.208138 0.246752 0.416892 O\n0.829860 0.291248 0.083109 O\n0.246752 0.208139 0.916891 O\n0.291247 0.829861 0.583109 O\n0.170140 0.708754 0.916892 O\n0.791862 0.753250 0.583109 O\n",
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{
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"created_at": "2022-09-04T14:37:32.900272Z",
"updated_at": "2022-09-04T14:37:32.900312Z",
"structure_string": "Cr4 In1 Cu1 Se8\n1.0\n6.334315 -0.000000 3.657119\n2.111439 5.972049 3.657119\n-0.000000 -0.000000 7.314236\nCr In Cu Se\n4 1 1 8\ndirect\n0.192874 0.602375 0.602375 Cr\n0.602376 0.602375 0.192874 Cr\n0.602376 0.192874 0.602375 Cr\n0.602376 0.602375 0.602375 Cr\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n0.377317 0.377316 0.377316 Se\n0.856589 0.430236 0.856589 Se\n0.856589 0.856588 0.430236 Se\n0.856589 0.856588 0.856589 Se\n0.868052 0.377316 0.377316 Se\n0.377317 0.868052 0.377316 Se\n0.430237 0.856588 0.856589 Se\n0.377317 0.377316 0.868052 Se\n",
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{
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"created_at": "2022-09-04T14:37:20.144715Z",
"updated_at": "2022-09-04T14:37:20.144732Z",
"structure_string": "Pb2 C4 O8\n1.0\n-5.548317 0.036103 -0.006426\n2.291771 5.215189 -0.017979\n-0.188723 -2.459804 -6.371017\nPb C O\n2 4 8\ndirect\n0.268145 0.088287 0.257166 Pb\n0.731855 0.911714 0.742835 Pb\n0.123484 0.621812 0.494418 C\n0.876517 0.378189 0.505583 C\n0.354180 0.457024 0.955686 C\n0.645820 0.542977 0.044315 C\n0.878304 0.143299 0.433000 O\n0.121696 0.856702 0.567001 O\n0.308704 0.604590 0.873323 O\n0.691296 0.395411 0.126678 O\n0.181188 0.240540 0.974944 O\n0.818813 0.759461 0.025057 O\n0.683766 0.424979 0.585479 O\n0.316235 0.575022 0.414522 O\n",
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{
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{
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"updated_at": "2022-09-04T14:37:20.176627Z",
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}
]
}