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{
"id": "jvasp-42298",
"created_at": "2022-09-04T14:35:53.604527Z",
"updated_at": "2022-09-04T14:35:53.604556Z",
"structure_string": "Li6 Fe1 O3 F3\n1.0\n4.092048 2.362545 2.480597\n-4.092048 2.362545 2.480597\n0.000000 -4.725090 2.480597\nLi Fe O F\n6 1 3 3\ndirect\n0.999430 0.661452 0.358420 Li\n0.999430 0.358421 0.661451 Li\n0.358421 0.661452 0.999429 Li\n0.661452 0.358421 0.999429 Li\n0.358421 0.999430 0.661451 Li\n0.661452 0.999430 0.358420 Li\n0.928498 0.928498 0.928496 Fe\n0.105761 0.729286 0.729285 O\n0.729286 0.729286 0.105760 O\n0.729286 0.105761 0.729285 O\n0.288452 0.891675 0.288451 F\n0.288452 0.288452 0.891674 F\n0.891675 0.288452 0.288451 F\n",
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{
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"updated_at": "2022-09-04T14:35:53.611693Z",
"structure_string": "Ba1 Bi4 Br2 O6\n1.0\n3.996942 0.000000 -0.499199\n-0.062348 3.996456 -0.499199\n0.039198 0.039814 16.564627\nBa Bi Br O\n1 4 2 6\ndirect\n0.499999 0.500000 -0.000000 Ba\n0.085901 0.085901 0.171802 Bi\n0.914098 0.914099 0.828198 Bi\n0.787583 0.787584 0.575168 Bi\n0.212416 0.212416 0.424832 Bi\n0.335771 0.335771 0.671542 Br\n0.664228 0.664229 0.328458 Br\n0.943325 0.443325 0.886651 O\n0.056674 0.556675 0.113349 O\n0.556674 0.056674 0.113349 O\n0.443325 0.943326 0.886651 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
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"volume": 264.7556527433714,
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"formula_full": "Ba1 Bi4 Br2 O6",
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{
"id": "jvasp-86415",
"created_at": "2022-09-04T14:35:54.948392Z",
"updated_at": "2022-09-04T14:35:54.948418Z",
"structure_string": "Er1 Mn6 Ge6\n1.0\n5.171921 -0.000000 -0.000000\n-2.585960 4.479014 0.000000\n-0.000000 0.000000 8.114667\nEr Mn Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.000000 0.250576 Mn\n0.500000 0.500000 0.250576 Mn\n-0.000000 0.500000 0.250576 Mn\n0.500000 0.000000 0.749424 Mn\n0.500000 0.500000 0.749424 Mn\n-0.000000 0.500000 0.749424 Mn\n0.000000 0.000000 0.657184 Ge\n0.333333 0.666666 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666666 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n0.000000 0.000000 0.342817 Ge\n",
"nsites": 13,
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"density": 8.239460326421277,
"density_atomic": 0.0691573506327089,
"volume": 187.9771258017434,
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"formula_full": "Er1 Mn6 Ge6",
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"formula_anonymous": "AB6C6",
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{
"id": "jvasp-63538",
"created_at": "2022-09-04T14:35:48.598948Z",
"updated_at": "2022-09-04T14:35:48.598974Z",
"structure_string": "Zr1 Al8 Fe4\n1.0\n-4.293425 4.293425 2.501306\n4.293425 -4.293425 2.501306\n4.293425 4.293425 -2.501306\nZr Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.663671 0.663671 Al\n0.000000 0.336330 0.336330 Al\n0.663671 0.000000 0.663671 Al\n0.336330 0.000000 0.336330 Al\n0.500001 0.717510 0.217509 Al\n0.500001 0.282491 0.782492 Al\n0.717510 0.500001 0.217509 Al\n0.282491 0.500001 0.782492 Al\n-0.000000 -0.000000 0.500001 Fe\n0.500001 0.500001 0.500001 Fe\n0.000000 0.500001 0.000000 Fe\n0.500001 0.000000 0.000000 Fe\n",
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"elements": [
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"volume": 184.43127890100678,
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"formula_full": "Zr1 Al8 Fe4",
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"formula_anonymous": "AB4C8",
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{
"id": "jvasp-86443",
"created_at": "2022-09-04T14:35:54.258057Z",
"updated_at": "2022-09-04T14:35:54.258074Z",
"structure_string": "Cu3 P2 O8\n1.0\n4.861739 0.010026 0.271945\n1.859099 4.804860 1.632725\n0.009538 0.012101 6.240045\nCu P O\n3 2 8\ndirect\n0.727231 0.778555 0.681266 Cu\n0.272770 0.221445 0.318735 Cu\n0.000000 0.000000 0.000000 Cu\n0.640034 0.654068 0.220741 P\n0.359967 0.345933 0.779260 P\n0.623414 0.855680 0.361127 O\n0.376587 0.144321 0.638873 O\n0.772269 0.777021 0.993239 O\n0.227732 0.222979 0.006762 O\n0.668784 0.342106 0.832030 O\n0.841661 0.357686 0.343362 O\n0.158340 0.642315 0.656638 O\n0.331217 0.657895 0.167971 O\n",
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"density": 4.341976125679407,
"density_atomic": 0.08931715847691786,
"volume": 145.54874138052182,
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"formula_full": "Cu3 P2 O8",
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"formula_anonymous": "A2B3C8",
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{
"id": "jvasp-48267",
"created_at": "2022-09-04T14:35:51.782785Z",
"updated_at": "2022-09-04T14:35:51.782800Z",
"structure_string": "Li5 Co2 O6\n1.0\n-5.399323 0.039683 0.001654\n0.052828 5.320164 0.050378\n0.012734 -2.617328 -4.829100\nLi Co O\n5 2 6\ndirect\n0.833746 0.658267 0.204438 Li\n0.863434 -0.001823 0.836448 Li\n0.408248 0.269837 0.890406 Li\n0.183892 -0.001945 0.204676 Li\n0.086663 0.519144 0.811384 Li\n0.675364 0.300390 0.499119 Co\n0.346459 0.656478 0.495224 Co\n0.814204 0.021303 0.200540 O\n0.767647 0.342773 0.832611 O\n0.701103 0.668301 0.519951 O\n0.319933 0.305592 0.524192 O\n0.223873 0.608476 0.171074 O\n0.219766 0.918173 0.818348 O\n",
"nsites": 13,
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"elements": [
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"density": 2.990661109838704,
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"volume": 138.01514475696848,
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"formula_full": "Li5 Co2 O6",
"formula_reduced": "Li5(CoO3)2",
"formula_anonymous": "A2B5C6",
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"spacegroup": 1
},
{
"id": "jvasp-42229",
"created_at": "2022-09-04T14:35:51.531342Z",
"updated_at": "2022-09-04T14:35:51.531368Z",
"structure_string": "Y6 N2 O5\n1.0\n-4.764208 -0.000561 0.001763\n2.381429 5.404913 0.007178\n-0.002606 -1.117651 -7.501284\nY N O\n6 2 5\ndirect\n0.290632 0.581976 0.859313 Y\n0.564972 0.130664 0.714908 Y\n0.144738 0.290185 0.420151 Y\n0.854520 0.709757 0.576015 Y\n0.708634 0.417965 0.136853 Y\n0.434276 0.869276 0.281257 Y\n0.357039 0.714795 0.572480 N\n0.642216 0.285145 0.423686 N\n0.078727 0.158194 0.699959 O\n0.499609 -0.000029 0.998083 O\n0.771779 0.544253 0.852335 O\n0.920522 0.841748 0.296209 O\n0.227497 0.455688 0.143828 O\n",
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"N",
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],
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"density": 5.515854582879939,
"density_atomic": 0.06732049494096573,
"volume": 193.10612632007354,
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"spacegroup": 12
},
{
"id": "jvasp-11052",
"created_at": "2022-09-04T14:37:34.696828Z",
"updated_at": "2022-09-04T14:37:34.696859Z",
"structure_string": "Ca1 Mn2 F10\n1.0\n5.053650 0.056367 -1.984187\n-2.035547 4.990701 -0.654987\n-0.269807 -0.056165 7.455273\nCa Mn F\n1 2 10\ndirect\n0.288789 0.538789 0.749999 Ca\n-0.000338 0.008406 0.007797 Mn\n0.500608 0.991865 0.492202 Mn\n0.331021 0.081022 0.250000 F\n0.669566 0.919567 0.749999 F\n0.549110 0.724334 0.374308 F\n0.850024 0.174803 0.125691 F\n0.786703 0.692707 0.022292 F\n0.170413 0.764411 0.477707 F\n0.186182 0.316504 0.965277 F\n0.851226 0.220905 0.534721 F\n0.150369 0.836251 0.876102 F\n0.460148 0.274266 0.623896 F\n",
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"volume": 185.81219655682904,
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"formula_full": "Ca1 Mn2 F10",
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"formula_anonymous": "AB2C10",
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"spacegroup": 5
},
{
"id": "jvasp-21973",
"created_at": "2022-09-04T14:37:34.640702Z",
"updated_at": "2022-09-04T14:37:34.640724Z",
"structure_string": "Nb5 Si4 Cu4\n1.0\n3.520362 0.000000 0.879458\n1.760181 7.271597 0.439729\n-0.002246 0.000000 7.494513\nNb Si Cu\n5 4 4\ndirect\n0.500000 -0.000000 0.000000 Nb\n0.804609 0.066747 0.324033 Nb\n0.128642 0.675968 0.066747 Nb\n0.871355 0.324033 0.933253 Nb\n0.195388 0.933253 0.675967 Nb\n0.559870 0.192836 0.687421 Si\n0.247292 0.312580 0.192836 Si\n0.752706 0.687421 0.807164 Si\n0.440127 0.807164 0.312580 Si\n0.917400 0.685952 0.479246 Cu\n0.082598 0.314048 0.520754 Cu\n0.603352 0.479246 0.314048 Cu\n0.396646 0.520754 0.685952 Cu\n",
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],
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"density": 7.19262342068228,
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"volume": 191.8638066867751,
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"formula_full": "Nb5 Si4 Cu4",
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{
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"created_at": "2022-09-04T14:37:53.702783Z",
"updated_at": "2022-09-04T14:37:53.702809Z",
"structure_string": "Cu3 Se2 Cl2 O6\n1.0\n5.319048 0.075549 1.535571\n1.616304 5.068091 1.535571\n-0.021577 -0.016002 7.616257\nCu Se Cl O\n3 2 2 6\ndirect\n0.593942 0.593942 0.156312 Cu\n0.000000 0.000000 0.000000 Cu\n0.406057 0.406058 0.843689 Cu\n0.166018 0.166019 0.265122 Se\n0.833981 0.833982 0.734879 Se\n0.294526 0.294527 0.623945 Cl\n0.705473 0.705473 0.376055 Cl\n0.725948 0.107304 0.852557 O\n0.274051 0.892696 0.147444 O\n0.354871 0.354871 0.131963 O\n0.645128 0.645129 0.868037 O\n0.892696 0.274052 0.147443 O\n0.107303 0.725948 0.852557 O\n",
"nsites": 13,
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{
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"created_at": "2022-09-04T14:37:53.258103Z",
"updated_at": "2022-09-04T14:37:53.258125Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n5.206096 2.753919 -0.077182\n-5.206096 2.753919 0.077182\n-1.643293 0.000000 4.553029\nMg Mn O\n2 3 8\ndirect\n0.267479 0.732521 0.336932 Mg\n0.732521 0.267479 0.663068 Mg\n0.000000 -0.000000 0.500000 Mn\n0.281115 0.281115 0.000000 Mn\n0.718886 0.718886 -0.000000 Mn\n0.099630 0.900370 0.913924 O\n0.122653 0.347144 0.597636 O\n0.652856 0.877348 0.597636 O\n0.380645 0.619355 0.065172 O\n0.619355 0.380645 0.934828 O\n0.347144 0.122652 0.402364 O\n0.877348 0.652856 0.402364 O\n0.900370 0.099630 0.086076 O\n",
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"volume": 129.85649780081988,
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"formula_full": "Mg2 Mn3 O8",
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"spacegroup": 12
},
{
"id": "jvasp-23734",
"created_at": "2022-09-04T14:37:39.399045Z",
"updated_at": "2022-09-04T14:37:39.399056Z",
"structure_string": "Zr1 Mn6 Ge6\n1.0\n2.521494 -4.367356 0.000000\n2.521494 4.367356 0.000000\n-0.000000 -0.000000 8.062989\nZr Mn Ge\n1 6 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 -0.000001 0.251174 Mn\n0.499999 0.499999 0.251174 Mn\n-0.000001 0.500000 0.251174 Mn\n0.500000 -0.000001 0.748827 Mn\n0.499999 0.499999 0.748827 Mn\n-0.000001 0.500000 0.748827 Mn\n0.000000 0.000000 0.158044 Ge\n0.000000 0.000000 0.841956 Ge\n0.333332 0.666666 0.500000 Ge\n0.666666 0.333332 0.500000 Ge\n0.333332 0.666666 0.000000 Ge\n0.666666 0.333332 0.000000 Ge\n",
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],
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"density": 8.01071626014968,
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"volume": 177.583493933744,
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"formula_full": "Zr1 Mn6 Ge6",
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"formula_anonymous": "AB6C6",
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"spacegroup": 191
}
]
}