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{
"id": "jvasp-10137",
"created_at": "2022-09-04T14:36:54.280694Z",
"updated_at": "2022-09-04T14:36:54.280713Z",
"structure_string": "Na8 Si2 O8\n1.0\n5.594315 -0.000278 0.008525\n2.134039 5.175744 0.010463\n2.658535 0.343276 8.032491\nNa Si O\n8 2 8\ndirect\n0.981735 0.232053 0.062152 Na\n0.454161 0.733103 0.109561 Na\n0.898030 0.767824 0.328553 Na\n0.262790 0.741593 0.517376 Na\n0.737209 0.258407 0.482623 Na\n0.545838 0.266897 0.890438 Na\n0.018264 0.767947 0.937847 Na\n0.101969 0.232176 0.671446 Na\n0.657075 0.776677 0.747454 Si\n0.342924 0.223323 0.252544 Si\n0.349377 0.958884 0.853843 O\n0.792544 0.535256 0.872903 O\n0.207455 0.464744 0.127096 O\n0.847796 0.959955 0.694054 O\n0.152203 0.040045 0.305945 O\n0.650806 0.650112 0.585982 O\n0.650622 0.041115 0.146155 O\n0.349193 0.349887 0.414017 O\n",
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{
"id": "jvasp-106317",
"created_at": "2022-09-04T14:38:17.304170Z",
"updated_at": "2022-09-04T14:38:17.304188Z",
"structure_string": "Zr4 Se6\n1.0\n6.448884 0.002760 1.063642\n-3.496263 5.418880 1.063642\n0.004812 0.008836 6.653132\nZr Se\n4 6\ndirect\n0.171452 0.828549 0.499999 Zr\n0.500000 0.500000 0.500000 Zr\n0.828548 0.171452 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.259112 0.259112 0.244273 Se\n0.578700 0.920846 0.234226 Se\n0.920845 0.578700 0.234226 Se\n0.079154 0.421300 0.765773 Se\n0.421299 0.079155 0.765773 Se\n0.740888 0.740889 0.755726 Se\n",
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"volume": 232.44155646894905,
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"formula_full": "Zr4 Se6",
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"spacegroup": 12
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{
"id": "jvasp-50338",
"created_at": "2022-09-04T14:36:12.409112Z",
"updated_at": "2022-09-04T14:36:12.409133Z",
"structure_string": "Zr6 N4 O6\n1.0\n4.068285 0.000000 0.000000\n-2.034143 5.343366 -0.000000\n0.000000 -0.000000 10.691517\nZr N O\n6 4 6\ndirect\n0.190969 0.381936 0.250000 Zr\n0.143441 0.286880 0.942088 Zr\n0.143441 0.286880 0.557912 Zr\n0.809033 0.618065 0.750000 Zr\n0.856561 0.713120 0.057912 Zr\n0.856561 0.713120 0.442088 Zr\n0.299117 0.598231 0.421210 N\n0.299117 0.598231 0.078790 N\n0.700885 0.401770 0.578791 N\n0.700885 0.401770 0.921210 N\n0.246988 0.493976 0.750000 O\n0.043549 0.087096 0.115985 O\n0.043549 0.087096 0.384015 O\n0.753014 0.506024 0.250000 O\n0.956453 0.912905 0.884015 O\n0.956453 0.912905 0.615985 O\n",
"nsites": 16,
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"formula_full": "Zr6 N4 O6",
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{
"id": "jvasp-42344",
"created_at": "2022-09-04T14:36:13.994385Z",
"updated_at": "2022-09-04T14:36:13.994413Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.390630 0.011690 -0.017129\n-0.073122 5.413798 -0.001085\n-0.047671 -0.007978 9.776934\nMn O F\n8 13 3\ndirect\n0.997085 0.158080 0.372752 Mn\n0.010081 0.857130 0.625055 Mn\n0.003832 0.155498 0.874498 Mn\n0.982400 0.863510 0.119966 Mn\n0.504333 0.338753 0.121337 Mn\n0.502697 0.354298 0.627744 Mn\n0.474333 0.632021 0.881543 Mn\n0.538944 0.633432 0.379805 Mn\n0.228855 0.116261 0.207749 O\n0.213956 0.878675 0.956640 O\n0.234526 0.118250 0.711999 O\n0.278430 0.388501 0.459024 O\n0.272890 0.611632 0.709496 O\n0.250567 0.382293 0.962014 O\n0.730175 0.388837 0.794867 O\n0.737136 0.382818 0.286802 O\n0.747611 0.613634 0.540361 O\n0.776427 0.881725 0.290698 O\n0.762054 0.113321 0.035710 O\n0.776779 0.117278 0.539433 O\n0.713480 0.618192 0.042438 O\n0.259372 0.620273 0.212907 F\n0.732434 0.887956 0.798082 F\n0.271610 0.887635 0.449078 F\n",
"nsites": 24,
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"elements": [
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"volume": 232.40145311576953,
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{
"id": "jvasp-63925",
"created_at": "2022-09-04T14:35:53.420017Z",
"updated_at": "2022-09-04T14:35:53.420043Z",
"structure_string": "Ba4 Sb1 Se1\n1.0\n-0.000000 4.879808 4.879808\n4.879808 -0.000000 4.879808\n4.879808 4.879808 -0.000000\nBa Sb Se\n4 1 1\ndirect\n0.125343 0.624886 0.624886 Ba\n0.624886 0.624886 0.624886 Ba\n0.624886 0.125343 0.624886 Ba\n0.624886 0.624886 0.125343 Ba\n0.250000 0.250000 0.250000 Sb\n0.000000 0.000000 0.000000 Se\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.359056978132691,
"density_atomic": 0.025817432528648127,
"volume": 232.4011108905637,
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"formula_full": "Ba4 Sb1 Se1",
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"spacegroup": 216
},
{
"id": "jvasp-95380",
"created_at": "2022-09-04T14:36:20.026290Z",
"updated_at": "2022-09-04T14:36:20.026325Z",
"structure_string": "K1 Tb3 F12\n1.0\n6.331063 0.097286 -2.216407\n-3.158789 5.487612 -2.216404\n-0.055258 -0.097287 6.707590\nTb K F\n3 1 12\ndirect\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.249999 0.750000 0.500000 Tb\n0.000000 0.000000 0.000000 K\n0.398038 0.553600 0.299359 F\n0.553600 0.254240 0.155562 F\n0.098679 0.398037 0.844438 F\n0.254240 0.098679 0.700641 F\n0.044103 0.342880 0.386984 F\n0.342880 0.955896 0.298777 F\n0.657119 0.044103 0.701223 F\n0.955896 0.657120 0.613016 F\n0.745759 0.901321 0.299359 F\n0.901320 0.601962 0.155562 F\n0.446400 0.745760 0.844438 F\n0.601961 0.446400 0.700641 F\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "F-K-Tb",
"density": 5.3151431477012485,
"density_atomic": 0.06884897104753267,
"volume": 232.39272506997605,
"volume_molar": 8.746885637321103,
"formula_full": "K1 Tb3 F12",
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"spacegroup": 87
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{
"id": "jvasp-39400",
"created_at": "2022-09-04T14:37:56.179754Z",
"updated_at": "2022-09-04T14:37:56.179778Z",
"structure_string": "Nd6 Ag2\n1.0\n3.535626 -6.123885 -0.000000\n3.535626 6.123885 0.000000\n0.000000 0.000000 5.366585\nNd Ag\n6 2\ndirect\n0.175531 0.824470 0.749999 Nd\n0.648940 0.824471 0.749999 Nd\n0.175530 0.351061 0.749999 Nd\n0.824470 0.175531 0.250000 Nd\n0.351061 0.175530 0.250000 Nd\n0.824471 0.648940 0.250000 Nd\n0.333334 0.666667 0.250000 Ag\n0.666667 0.333334 0.749999 Ag\n",
"nsites": 8,
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],
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"density_atomic": 0.03442457866393235,
"volume": 232.3920963012929,
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"formula_full": "Nd6 Ag2",
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},
{
"id": "jvasp-89073",
"created_at": "2022-09-04T14:36:08.476122Z",
"updated_at": "2022-09-04T14:36:08.476155Z",
"structure_string": "Yb4 In2 Ge4\n1.0\n4.345117 -0.000000 0.000000\n0.000000 7.313137 -0.000000\n0.000000 -0.000000 7.313137\nYb In Ge\n4 2 4\ndirect\n0.500000 0.826692 0.326692 Yb\n0.500000 0.673309 0.826692 Yb\n0.500000 0.326692 0.173309 Yb\n0.500000 0.173309 0.673309 Yb\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.622683 0.122683 Ge\n0.000000 0.877317 0.622683 Ge\n0.000000 0.122683 0.377317 Ge\n0.000000 0.377317 0.877317 Ge\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.663041001418087,
"density_atomic": 0.04303195788878839,
"volume": 232.38542912325667,
"volume_molar": 13.99457764753255,
"formula_full": "Yb4 In2 Ge4",
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},
{
"id": "jvasp-117067",
"created_at": "2022-09-04T14:38:47.491116Z",
"updated_at": "2022-09-04T14:38:47.491142Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.601780 -0.008361 0.977961\n-0.005760 5.275444 0.023328\n-0.105185 0.026280 7.845097\nLi Mn B O\n2 4 4 12\ndirect\n0.046174 0.656071 0.257553 Li\n0.953736 0.344298 0.742675 Li\n0.194694 0.822783 0.559893 Mn\n0.350484 0.704193 0.918265 Mn\n0.650403 0.296169 0.083557 Mn\n0.804481 0.177591 0.437585 Mn\n0.152590 0.174749 0.094867 B\n0.321106 0.322593 0.419462 B\n0.678102 0.676198 0.581025 B\n0.848307 0.826440 0.904638 B\n0.860806 0.803614 0.471705 O\n0.692553 0.424355 0.612926 O\n0.488402 0.815733 0.667638 O\n0.334401 0.323373 0.005419 O\n0.666306 0.676613 0.993274 O\n0.168898 0.917541 0.104784 O\n0.308214 0.574356 0.385879 O\n0.138567 0.197008 0.529522 O\n0.044504 0.695314 0.811232 O\n0.957120 0.307205 0.188542 O\n0.509000 0.180328 0.333202 O\n0.831158 0.083469 0.896362 O\n",
"nsites": 22,
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"elements": [
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"density": 3.350511035292622,
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"volume": 232.376067794992,
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"formula_full": "Li2 Mn4 B4 O12",
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},
{
"id": "jvasp-112116",
"created_at": "2022-09-04T14:38:43.064504Z",
"updated_at": "2022-09-04T14:38:43.064525Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.057142 0.196317 0.482377\n1.391549 4.532208 -0.212011\n-0.359528 0.282863 12.759564\nCd H C O\n1 14 9 4\ndirect\n0.493375 0.269030 0.177079 Cd\n0.121124 0.652768 0.537090 H\n0.260485 0.043001 0.841627 H\n0.857174 0.029099 0.897390 H\n0.054587 0.100713 0.660082 H\n0.644127 0.095093 0.713163 H\n0.715554 0.643794 0.592821 H\n0.825645 0.163162 0.472490 H\n0.547240 0.506455 0.899244 H\n0.145418 0.531245 0.966147 H\n0.338303 0.586484 0.721805 H\n0.928025 0.580241 0.774823 H\n0.518932 0.671814 0.421798 H\n0.366528 0.026968 0.367743 H\n0.426463 0.167046 0.538173 H\n0.394635 0.810359 0.033451 C\n0.301533 0.668195 0.937745 C\n0.115941 0.888694 0.859903 C\n0.078276 0.731278 0.757435 C\n0.675134 0.017624 0.497162 C\n0.863660 0.795962 0.574527 C\n0.589758 0.866703 0.399147 C\n0.891021 0.764317 0.312803 C\n0.903804 0.950084 0.677342 C\n0.280156 0.096073 0.045966 O\n0.102350 0.496460 0.313415 O\n0.932704 0.945114 0.244971 O\n0.591643 0.648358 0.096336 O\n",
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"formula_full": "Cd1 H14 C9 O4",
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},
{
"id": "jvasp-112863",
"created_at": "2022-09-04T14:38:44.313699Z",
"updated_at": "2022-09-04T14:38:44.313732Z",
"structure_string": "Li2 Ni2 P4 O14\n1.0\n6.089879 -0.031422 0.640508\n0.675460 5.547082 2.486225\n0.029803 -0.204406 6.788365\nLi Ni P O\n2 2 4 14\ndirect\n0.973613 0.289039 0.171970 Li\n0.026387 0.710960 0.828030 Li\n0.360419 0.909444 0.223309 Ni\n0.639581 0.090555 0.776692 Ni\n0.404506 0.349841 0.343752 P\n0.595494 0.650158 0.656249 P\n0.868677 0.781963 0.240566 P\n0.131323 0.218036 0.759434 P\n0.581390 0.390994 0.805763 O\n0.784875 0.631875 0.477909 O\n0.311984 0.226191 0.215859 O\n0.418610 0.609005 0.194237 O\n0.040950 0.389452 0.863389 O\n0.037497 0.937885 0.256975 O\n0.959050 0.610547 0.136611 O\n0.383278 0.779590 0.546244 O\n0.688015 0.773809 0.784142 O\n0.215125 0.368124 0.522092 O\n0.665016 0.959059 0.132266 O\n0.334984 0.040941 0.867734 O\n0.616722 0.220409 0.453756 O\n0.962503 0.062114 0.743026 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Li-Ni-O-P",
"density": 3.4242330388950166,
"density_atomic": 0.09468048331001781,
"volume": 232.36045308264977,
"volume_molar": 6.360487979641332,
"formula_full": "Li2 Ni2 P4 O14",
"formula_reduced": "LiNiP2O7",
"formula_anonymous": "ABC2D7",
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},
{
"id": "jvasp-49887",
"created_at": "2022-09-04T14:37:10.374716Z",
"updated_at": "2022-09-04T14:37:10.374753Z",
"structure_string": "Er6 Te2 Ru1\n1.0\n4.113171 -7.124222 0.000000\n4.113171 7.124222 -0.000000\n-0.000000 -0.000000 3.964634\nEr Te Ru\n6 2 1\ndirect\n-0.000000 0.608267 0.499999 Er\n0.238934 -0.000000 0.000000 Er\n-0.000000 0.238934 0.000000 Er\n0.608267 -0.000000 0.499999 Er\n0.391733 0.391733 0.499999 Er\n0.761065 0.761065 0.000000 Er\n0.333333 0.666667 0.000000 Te\n0.666667 0.333333 0.000000 Te\n0.000000 0.000000 0.499999 Ru\n",
"nsites": 9,
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],
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"density": 9.718170031450255,
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"volume": 232.35247668982262,
"volume_molar": 15.54732578400812,
"formula_full": "Er6 Te2 Ru1",
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"formula_anonymous": "AB2C6",
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}
]
}