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{
"id": "jvasp-45852",
"created_at": "2022-09-04T14:35:59.989913Z",
"updated_at": "2022-09-04T14:35:59.989938Z",
"structure_string": "Li2 Nb2 Fe3 O10\n1.0\n5.141026 -0.082165 0.091796\n0.997517 4.968000 0.079154\n2.614293 1.817765 7.428868\nLi Nb Fe O\n2 2 3 10\ndirect\n0.635232 0.485029 0.579466 Li\n0.429709 0.415140 0.245505 Li\n0.937553 0.055059 0.311701 Nb\n0.063331 0.897958 0.677715 Nb\n0.490901 0.005533 0.986588 Fe\n0.989178 0.676473 0.098366 Fe\n0.991397 0.308192 0.896566 Fe\n0.782166 0.838955 0.555040 O\n0.773590 0.650989 0.953011 O\n0.750883 0.020416 0.139141 O\n0.215732 0.925073 0.871829 O\n0.759991 0.194287 0.767223 O\n0.225598 0.111960 0.440097 O\n0.229080 0.770025 0.207491 O\n0.766487 0.432407 0.315993 O\n0.211282 0.318223 0.077073 O\n0.234954 0.530610 0.678053 O\n",
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{
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"updated_at": "2022-09-04T14:36:00.561626Z",
"structure_string": "V5 O12\n1.0\n4.897608 -0.022739 -0.007832\n0.042215 5.262350 0.010527\n-0.003342 0.880472 7.325043\nV O\n5 12\ndirect\n0.975474 0.020055 0.984195 V\n0.523871 0.489323 0.515371 V\n0.030349 -0.004400 0.519249 V\n0.467242 0.496233 0.978069 V\n0.006785 0.594991 0.274047 V\n0.317552 0.776579 0.924855 O\n0.196064 0.655263 0.521367 O\n0.814402 0.621742 0.071796 O\n0.327934 0.458550 0.232731 O\n0.612412 0.473755 0.736323 O\n0.838177 0.300589 0.413230 O\n0.105697 0.935083 0.226543 O\n0.677758 0.145830 0.035262 O\n0.894006 0.961480 0.732668 O\n0.711860 0.759672 0.419601 O\n0.175176 0.283595 0.930619 O\n0.325255 0.150253 0.543374 O\n",
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{
"id": "jvasp-112082",
"created_at": "2022-09-04T14:38:42.521184Z",
"updated_at": "2022-09-04T14:38:42.521209Z",
"structure_string": "Al1 H6 C5 Cl1 O4\n1.0\n4.677305 -0.025715 1.238956\n0.260252 5.906839 0.338095\n-0.034912 -0.213391 6.762421\nAl H C Cl O\n1 6 5 1 4\ndirect\n0.074651 0.687940 0.440232 Al\n0.517413 0.267184 0.574967 H\n0.802016 0.101539 0.634754 H\n0.423508 0.893664 0.908390 H\n0.157274 0.076371 0.844546 H\n0.512761 0.399437 0.898937 H\n0.619861 0.194485 0.056191 H\n0.576338 0.101072 0.632849 C\n0.382232 0.064052 0.850288 C\n0.534609 0.928245 0.488041 C\n0.194312 0.324403 0.159880 C\n0.441672 0.246623 0.988212 C\n0.015944 0.555692 0.743212 Cl\n0.728632 0.778429 0.409177 O\n0.252055 0.515001 0.241203 O\n0.967859 0.229558 0.220320 O\n0.288799 0.926134 0.448217 O\n",
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"density": 1.706002299485381,
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"formula_full": "Al1 H6 C5 Cl1 O4",
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{
"id": "jvasp-116837",
"created_at": "2022-09-04T14:38:46.054501Z",
"updated_at": "2022-09-04T14:38:46.054525Z",
"structure_string": "Li1 V4 O5 F7\n1.0\n4.832211 0.014281 1.291029\n2.055395 4.594981 1.550798\n0.000845 0.071365 8.709300\nLi V O F\n1 4 5 7\ndirect\n0.678975 0.527366 0.099116 Li\n0.993058 -0.001825 0.988810 V\n0.546740 0.492148 0.504050 V\n0.762262 0.788565 0.732834 V\n0.214915 0.246841 0.247977 V\n0.164178 0.163937 0.081374 O\n0.736890 0.129504 0.625210 O\n0.684040 0.673796 0.578024 O\n0.826416 0.428229 0.318736 O\n0.820275 0.811189 0.936421 O\n0.262779 0.868305 0.380998 F\n0.747588 0.389437 0.882984 F\n0.670756 0.083396 0.181882 F\n0.326077 0.323853 0.427209 F\n0.317844 0.941266 0.810569 F\n0.257770 0.614192 0.122742 F\n0.188073 0.564773 0.684723 F\n",
"nsites": 17,
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"elements": [
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{
"id": "jvasp-113239",
"created_at": "2022-09-04T14:38:45.656261Z",
"updated_at": "2022-09-04T14:38:45.656288Z",
"structure_string": "Li7 Cr2 O8\n1.0\n5.103513 0.058433 0.685070\n1.755256 4.575470 1.756315\n0.092247 0.086587 7.742532\nLi Cr O\n7 2 8\ndirect\n0.764334 0.223242 0.010642 Li\n0.269202 0.228641 0.208241 Li\n0.712450 0.066218 0.450387 Li\n0.242139 0.950124 0.543267 Li\n0.798064 0.515347 0.567558 Li\n0.725173 0.775676 0.812892 Li\n0.224636 0.794943 -0.004003 Li\n0.293625 0.372656 0.767013 Cr\n0.703754 0.621207 0.227415 Cr\n0.550702 0.497935 0.789942 O\n0.845770 0.813125 0.029139 O\n0.500011 0.469416 0.164208 O\n0.947715 0.307109 0.382581 O\n0.544935 0.848837 0.364980 O\n0.435526 0.116045 0.653181 O\n0.023949 0.688738 0.638005 O\n0.164074 0.200848 0.979761 O\n",
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"elements": [
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],
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"density": 2.6020951927965283,
"density_atomic": 0.09494562581797926,
"volume": 179.04984935894558,
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"formula_full": "Li7 Cr2 O8",
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"formula_anonymous": "A2B7C8",
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"spacegroup": 1
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{
"id": "jvasp-112641",
"created_at": "2022-09-04T14:38:42.980896Z",
"updated_at": "2022-09-04T14:38:42.980924Z",
"structure_string": "Sr4 Mn2 Cu3 Se4 O4\n1.0\n9.428365 -0.026546 0.000000\n-7.664692 5.490653 0.000000\n-0.000000 -0.000000 5.741074\nSr Mn Cu Se O\n4 2 3 4 4\ndirect\n0.406302 0.096346 0.748847 Sr\n0.903653 0.593697 0.251152 Sr\n0.096346 0.406301 0.251152 Sr\n0.593698 0.903652 0.748847 Sr\n0.500000 -0.000000 0.250270 Mn\n-0.000000 0.500000 0.749729 Mn\n0.500000 0.499999 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.499999 0.500000 Cu\n0.165012 0.329059 0.753044 Se\n0.670940 0.834987 0.246956 Se\n0.329059 0.165012 0.246956 Se\n0.834988 0.670940 0.753044 Se\n0.751369 0.248630 0.500000 O\n0.248630 0.751369 0.500000 O\n0.749721 0.250278 -0.000000 O\n0.250278 0.749721 -0.000000 O\n",
"nsites": 17,
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],
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"density_atomic": 0.05742562001170393,
"volume": 296.03511458013384,
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"formula_full": "Sr4 Mn2 Cu3 Se4 O4",
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},
{
"id": "jvasp-40985",
"created_at": "2022-09-04T14:38:35.958617Z",
"updated_at": "2022-09-04T14:38:35.958645Z",
"structure_string": "Cu3 Mo2 H2 O10\n1.0\n5.384636 -0.014453 -0.005247\n-0.738068 5.578235 0.000224\n-2.155794 -2.031258 6.971798\nCu Mo H O\n3 2 2 10\ndirect\n0.227664 0.088544 0.191242 Cu\n0.772337 0.911456 0.808757 Cu\n-0.000000 0.500000 -0.000000 Cu\n0.682051 0.724223 0.307636 Mo\n0.317950 0.275778 0.692363 Mo\n0.767214 0.172458 0.136771 H\n0.232786 0.827543 0.863228 H\n0.029679 0.295622 0.765732 O\n0.427730 0.997520 0.732233 O\n0.769622 0.739134 0.554125 O\n0.230379 0.260866 0.445874 O\n0.429179 0.459437 0.168626 O\n0.970321 0.704379 0.234268 O\n0.570822 0.540564 0.831373 O\n0.888486 0.177715 0.059865 O\n0.572271 0.002481 0.267766 O\n0.111514 0.822286 0.940135 O\n",
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],
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"formula_full": "Cu3 Mo2 H2 O10",
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},
{
"id": "jvasp-112627",
"created_at": "2022-09-04T14:38:42.260616Z",
"updated_at": "2022-09-04T14:38:42.260643Z",
"structure_string": "Tb2 B6 Rh9\n1.0\n5.599503 -0.000000 0.000000\n-2.799752 4.849312 0.000000\n-0.000000 -0.000000 8.574988\nTb B Rh\n2 6 9\ndirect\n0.000000 0.000000 0.706092 Tb\n0.000000 0.000000 0.293908 Tb\n0.666666 0.333333 -0.000000 B\n0.333333 0.666666 -0.000000 B\n0.666666 0.333333 0.667464 B\n0.333333 0.666666 0.667464 B\n0.333333 0.666666 0.332536 B\n0.666666 0.333333 0.332536 B\n0.500000 0.500000 0.500000 Rh\n0.000000 0.500000 0.164155 Rh\n0.500000 0.000000 0.164155 Rh\n0.500000 0.500000 0.835845 Rh\n0.000000 0.500000 0.835845 Rh\n0.500000 0.000000 0.835845 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.164155 Rh\n0.000000 0.500000 0.500000 Rh\n",
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{
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"created_at": "2022-09-04T14:38:46.388446Z",
"updated_at": "2022-09-04T14:38:46.388473Z",
"structure_string": "Mn5 O1 F11\n1.0\n5.493977 0.007941 0.014343\n2.451911 4.665238 -1.779046\n0.063293 -0.205922 9.074861\nMn O F\n5 1 11\ndirect\n0.976311 0.007283 0.334224 Mn\n0.457411 0.087131 0.171231 Mn\n0.753904 0.445965 0.074512 Mn\n0.031620 0.950203 0.658882 Mn\n0.522210 -0.004486 0.836043 Mn\n0.532316 0.238741 0.037595 O\n0.903408 0.743554 0.139124 F\n0.420753 0.825811 0.260249 F\n0.491118 0.780940 0.963579 F\n0.458008 0.766351 0.653388 F\n0.049939 0.210309 0.867585 F\n0.585860 0.210595 0.736636 F\n0.991104 0.742986 0.454664 F\n0.040693 0.188033 0.554812 F\n0.028586 0.234777 0.197840 F\n0.556672 0.282999 0.349935 F\n0.963847 0.743877 0.763430 F\n",
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{
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"created_at": "2022-09-04T14:38:46.014560Z",
"updated_at": "2022-09-04T14:38:46.014590Z",
"structure_string": "Y6 Rh1 I10\n1.0\n7.559540 -0.027024 -0.940423\n-2.851130 8.671102 -2.866104\n-0.008835 -0.037080 9.588477\nY Rh I\n6 1 10\ndirect\n0.526366 0.210553 0.412188 Y\n0.473633 0.789448 0.587813 Y\n0.143766 0.370504 0.330838 Y\n0.856233 0.629497 0.669163 Y\n0.613069 0.537952 0.255529 Y\n0.386931 0.462049 0.744472 Y\n0.500000 0.500000 0.500001 Rh\n0.950966 0.311783 0.594043 I\n0.049033 0.688217 0.405958 I\n0.290352 0.769047 0.859230 I\n0.709648 0.230953 0.140772 I\n0.866433 0.964200 0.777381 I\n0.229265 0.409882 0.031914 I\n0.411291 0.127018 0.685312 I\n0.133567 0.035800 0.222620 I\n0.770735 0.590118 0.968087 I\n0.588708 0.872982 0.314689 I\n",
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],
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},
{
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"created_at": "2022-09-04T14:38:36.051742Z",
"updated_at": "2022-09-04T14:38:36.051779Z",
"structure_string": "K4 Ru2 Cl10 O1\n1.0\n6.608166 0.000000 -2.543867\n-0.979283 6.535203 -2.543867\n-0.004022 -0.004670 9.844453\nK Ru Cl O\n4 2 10 1\ndirect\n0.500000 -0.000000 -0.000000 K\n0.250001 0.750000 0.500000 K\n0.750001 0.250000 0.500000 K\n0.000000 0.500000 -0.000000 K\n0.893678 0.893676 0.787353 Ru\n0.106324 0.106323 0.212647 Ru\n0.243492 0.243492 0.486985 Cl\n0.353202 0.353202 0.228512 Cl\n0.353202 0.875310 0.228512 Cl\n0.756509 0.756508 0.513015 Cl\n0.124690 0.646798 0.771487 Cl\n0.875312 0.875310 0.228512 Cl\n0.646799 0.646798 0.771487 Cl\n0.646799 0.124689 0.771487 Cl\n0.875311 0.353202 0.228512 Cl\n0.124690 0.124689 0.771487 Cl\n0.000000 0.000000 0.000000 O\n",
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],
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{
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"created_at": "2022-09-04T14:38:35.978211Z",
"updated_at": "2022-09-04T14:38:35.978231Z",
"structure_string": "La1 Fe4 P12\n1.0\n6.429871 0.000000 -2.273303\n-3.214935 5.568432 -2.273303\n-0.000000 -0.000000 6.819909\nLa Fe P\n1 4 12\ndirect\n0.000000 0.000000 0.000000 La\n0.499999 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.848128 0.200762 0.352634 P\n0.799237 0.647366 0.151872 P\n0.848128 0.495493 0.647367 P\n0.151871 0.504506 0.352634 P\n0.352633 0.848128 0.200763 P\n0.352634 0.151871 0.504507 P\n0.151871 0.799237 0.647366 P\n0.504506 0.352634 0.151872 P\n0.647366 0.151871 0.799238 P\n0.200762 0.352634 0.848129 P\n0.647365 0.848128 0.495494 P\n0.495493 0.647366 0.848129 P\n",
"nsites": 17,
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],
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}
]
}