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{
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"results": [
{
"id": "jvasp-5743",
"created_at": "2022-09-04T14:38:11.198292Z",
"updated_at": "2022-09-04T14:38:11.198319Z",
"structure_string": "Nb6 Cl16\n1.0\n3.396649 -5.883168 0.000000\n3.396649 5.883168 0.000000\n0.000000 0.000000 12.282825\nNb Cl\n6 16\ndirect\n0.527895 0.055791 0.746319 Nb\n0.944209 0.472105 0.746319 Nb\n0.527895 0.472105 0.746319 Nb\n0.472105 0.944209 0.253682 Nb\n0.472105 0.527895 0.253682 Nb\n0.055791 0.527895 0.253682 Nb\n0.167863 0.832137 0.118677 Cl\n0.832137 0.664274 0.881324 Cl\n0.832137 0.167863 0.881324 Cl\n0.335727 0.167863 0.881324 Cl\n0.835834 0.671668 0.364327 Cl\n0.328332 0.164166 0.364327 Cl\n0.835834 0.164166 0.364327 Cl\n0.671668 0.835834 0.635673 Cl\n0.164166 0.835834 0.635673 Cl\n0.664274 0.832137 0.118677 Cl\n0.666667 0.333333 0.142824 Cl\n0.333333 0.666667 0.857176 Cl\n0.333333 0.666667 0.404646 Cl\n0.666667 0.333333 0.595354 Cl\n0.164166 0.328332 0.635673 Cl\n0.167863 0.335727 0.118677 Cl\n",
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"spacegroup": 164
},
{
"id": "jvasp-12087",
"created_at": "2022-09-04T14:38:18.225876Z",
"updated_at": "2022-09-04T14:38:18.225885Z",
"structure_string": "Nb6 Br16\n1.0\n6.875342 -0.006956 11.823066\n3.182436 6.094462 11.823066\n-0.011493 -0.006956 13.676808\nNb Br\n6 16\ndirect\n0.550567 0.145504 0.550567 Nb\n0.145505 0.550565 0.550566 Nb\n0.854496 0.449433 0.449435 Nb\n0.449435 0.854495 0.449434 Nb\n0.449435 0.449433 0.854496 Nb\n0.550567 0.550565 0.145505 Nb\n0.627709 0.118238 0.118239 Br\n0.372293 0.881760 0.881762 Br\n0.881762 0.881760 0.372292 Br\n0.881762 0.372290 0.881762 Br\n0.706139 0.706137 0.205713 Br\n0.635564 0.635562 0.635564 Br\n0.794288 0.293861 0.293863 Br\n0.293863 0.293861 0.794288 Br\n0.293863 0.794287 0.293862 Br\n0.118239 0.627708 0.118239 Br\n0.118239 0.118238 0.627709 Br\n0.214678 0.214678 0.214678 Br\n0.785323 0.785321 0.785323 Br\n0.364437 0.364436 0.364437 Br\n0.205714 0.706137 0.706138 Br\n0.706139 0.205712 0.706139 Br\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Nb",
"Br"
],
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"formula_full": "Nb6 Br16",
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"spacegroup": 166
},
{
"id": "jvasp-112239",
"created_at": "2022-09-04T14:38:46.840021Z",
"updated_at": "2022-09-04T14:38:46.840043Z",
"structure_string": "H20 C16 O6\n1.0\n4.377441 0.000000 -0.504718\n0.000000 6.781809 0.000000\n0.567509 0.000000 11.856863\nH C O\n20 16 6\ndirect\n0.282558 0.006171 0.009545 H\n0.407437 0.669963 0.991595 H\n0.592563 0.169963 0.008404 H\n0.850701 0.873232 0.938980 H\n0.149299 0.373232 0.061019 H\n0.738526 0.626847 0.722768 H\n0.261474 0.126847 0.277231 H\n0.908244 0.215494 0.432894 H\n0.353767 0.044740 0.823025 H\n0.646233 0.544740 0.176975 H\n0.091756 0.715494 0.567105 H\n-0.048725 0.774129 0.371534 H\n0.048725 0.274129 0.628466 H\n0.554912 0.011003 0.127543 H\n0.445088 0.511003 0.872457 H\n0.466419 0.885609 0.388185 H\n0.717442 0.506171 0.990455 H\n0.215108 0.740473 0.214930 H\n0.784892 0.240473 0.785070 H\n0.533582 0.385609 0.611815 H\n0.123488 0.850883 0.615142 C\n0.569219 0.602944 0.936203 C\n0.430781 0.102944 0.063796 C\n0.760205 0.754773 0.884364 C\n0.239795 0.254773 0.115636 C\n0.830420 0.747808 0.775226 C\n0.169580 0.247807 0.224774 C\n0.876512 0.350883 0.384857 C\n0.711605 0.518624 0.421421 C\n0.979324 0.383958 0.279827 C\n0.147345 0.078535 0.768864 C\n0.852655 0.578535 0.231135 C\n0.244891 0.185622 0.662447 C\n0.755109 0.685622 0.337553 C\n0.288395 0.018624 0.578579 C\n0.020676 0.883958 0.720173 C\n0.044887 0.690220 0.163775 O\n0.562039 0.539769 0.506498 O\n0.437961 0.039769 0.493502 O\n0.496847 0.808482 0.317193 O\n0.503153 0.308482 0.682806 O\n0.955114 0.190220 0.836225 O\n",
"nsites": 42,
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"elements": [
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},
{
"id": "jvasp-112253",
"created_at": "2022-09-04T14:38:47.523979Z",
"updated_at": "2022-09-04T14:38:47.524012Z",
"structure_string": "H16 C22 O6\n1.0\n6.443678 -0.025005 1.791581\n2.308635 6.185329 0.440661\n0.050380 0.028359 10.065331\nH C O\n16 22 6\ndirect\n0.826905 0.599599 0.615823 H\n0.138885 0.098585 0.863681 H\n0.861115 0.901416 0.136318 H\n0.825672 0.662769 0.982950 H\n0.384580 0.403673 0.058947 H\n0.615419 0.596328 0.941053 H\n0.103958 0.526901 0.153812 H\n0.896041 0.473100 0.846188 H\n0.174328 0.337232 0.017050 H\n0.717582 0.426682 0.329628 H\n0.385440 0.644982 0.214620 H\n0.614559 0.355020 0.785379 H\n0.338815 0.944810 0.050903 H\n0.661185 0.055191 0.949097 H\n0.173094 0.400402 0.384177 H\n0.282417 0.573319 0.670372 H\n0.228738 0.916315 0.671158 C\n0.789093 0.892165 0.413020 C\n0.210907 0.107836 0.586980 C\n0.756555 0.931659 0.560957 C\n0.807256 0.067911 0.178864 C\n0.773080 0.624219 0.896651 C\n0.226920 0.375782 0.103349 C\n0.192743 0.932091 0.821135 C\n0.771261 0.083687 0.328842 C\n0.243445 0.068342 0.439043 C\n0.274498 0.719655 0.612303 C\n0.316147 0.980336 0.159002 C\n0.299066 0.857735 0.389263 C\n0.700933 0.142266 0.610736 C\n0.339718 0.810866 0.249756 C\n0.660281 0.189135 0.750244 C\n0.683853 0.019665 0.840998 C\n0.255051 0.195906 0.204420 C\n0.744949 0.804095 0.795579 C\n0.221714 0.236431 0.344260 C\n0.778285 0.763570 0.655740 C\n0.725501 0.280346 0.387697 C\n0.827061 0.709868 0.364617 O\n0.687333 0.315161 0.523026 O\n0.312666 0.684840 0.476973 O\n0.781371 0.224630 0.102800 O\n0.218628 0.775371 0.897200 O\n0.172938 0.290133 0.635383 O\n",
"nsites": 44,
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"formula_full": "H16 C22 O6",
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},
{
"id": "jvasp-119506",
"created_at": "2022-09-04T14:38:51.487459Z",
"updated_at": "2022-09-04T14:38:51.487485Z",
"structure_string": "Ca8 Yb3 Se12\n1.0\n5.889571 0.000000 0.000000\n0.000000 5.889571 0.000000\n-0.000000 -0.000000 17.730016\nYb Ca Se\n3 8 12\ndirect\n-0.000000 0.500000 0.164703 Yb\n0.500000 0.500000 -0.000000 Yb\n0.500000 -0.000000 0.835297 Yb\n0.000000 0.000000 0.331701 Ca\n-0.000000 0.500000 0.499890 Ca\n0.000000 0.000000 0.668299 Ca\n-0.000000 0.500000 0.836238 Ca\n0.500000 -0.000000 0.163762 Ca\n0.500000 0.500000 0.332233 Ca\n0.500000 -0.000000 0.500111 Ca\n0.500000 0.500000 0.667767 Ca\n-0.000000 0.500000 0.666880 Se\n0.500000 -0.000000 0.999046 Se\n0.500000 0.500000 0.833840 Se\n0.000000 0.000000 0.500000 Se\n-0.000000 0.500000 0.332566 Se\n0.500000 0.500000 0.166160 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.165990 Se\n0.500000 -0.000000 0.333120 Se\n0.000000 0.000000 0.834011 Se\n0.500000 -0.000000 0.667434 Se\n-0.000000 0.500000 0.000954 Se\n",
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"elements": [
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],
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"density": 4.825711497507305,
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"volume": 615.001890573192,
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},
{
"id": "jvasp-42662",
"created_at": "2022-09-04T14:38:07.183970Z",
"updated_at": "2022-09-04T14:38:07.184000Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.879947 0.002648 -0.008752\n0.032937 5.446930 -0.002649\n0.060244 0.111986 8.787662\nMn O F\n8 13 3\ndirect\n0.750204 0.169099 0.006185 Mn\n0.268145 0.860198 0.004344 Mn\n0.264914 0.357663 0.247316 Mn\n0.747854 0.663267 0.247530 Mn\n0.246862 0.852620 0.498254 Mn\n0.746598 0.108585 0.501066 Mn\n0.229149 0.357530 0.754305 Mn\n0.743794 0.646838 0.748867 Mn\n0.425346 0.122485 0.883797 O\n0.414311 0.618274 0.864098 O\n0.913346 0.391631 0.864751 O\n0.076184 0.608608 0.630283 O\n0.573114 0.874646 0.614301 O\n0.071296 0.104903 0.617262 O\n0.084419 0.620856 0.135721 O\n0.421828 0.106863 0.382545 O\n0.419046 0.616777 0.367531 O\n0.588650 0.395110 0.137782 O\n0.589217 0.893707 0.113788 O\n0.086827 0.123642 0.117262 O\n0.924290 0.878229 0.383374 O\n0.565150 0.359824 0.622209 F\n0.917385 0.371858 0.374399 F\n0.932076 0.896798 0.883027 F\n",
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"formula_full": "Mn8 O13 F3",
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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",
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},
{
"id": "jvasp-104125",
"created_at": "2022-09-04T14:36:55.765317Z",
"updated_at": "2022-09-04T14:36:55.765339Z",
"structure_string": "H8 C13 S3\n1.0\n3.819008 -0.025501 0.136584\n0.829548 5.396287 0.057187\n-0.358050 -0.036011 12.898089\nH C S\n8 13 3\ndirect\n0.916387 0.795141 0.048324 H\n0.381353 0.122672 0.132675 H\n0.497948 0.112234 0.764164 H\n0.932548 0.933862 0.648781 H\n0.386767 0.124280 0.963774 H\n0.492432 0.110503 0.331810 H\n0.930928 0.933416 0.447206 H\n0.671009 0.548665 0.048832 H\n0.945523 0.590643 0.048419 C\n0.201810 0.553491 0.645500 C\n0.200450 0.553067 0.450374 C\n0.215978 0.487952 0.753644 C\n0.109846 0.500510 0.149596 C\n0.213385 0.487104 0.342412 C\n0.293510 0.278949 0.183240 C\n0.045689 0.775309 0.493498 C\n0.046415 0.775511 0.602423 C\n0.357756 0.272742 0.804145 C\n0.353406 0.271355 0.291958 C\n0.297575 0.280213 0.913116 C\n0.111867 0.501181 0.946880 C\n0.011674 0.700503 0.253098 S\n0.012371 0.700821 0.843208 S\n0.356393 0.344385 0.547882 S\n",
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},
{
"id": "jvasp-43751",
"created_at": "2022-09-04T14:37:51.449649Z",
"updated_at": "2022-09-04T14:37:51.449674Z",
"structure_string": "Mn8 O13 F3\n1.0\n5.428953 0.011840 0.002139\n-0.023201 6.505045 0.006205\n-0.097521 -0.666368 6.510738\nMn O F\n8 13 3\ndirect\n0.646885 0.374415 0.115271 Mn\n0.318241 0.127798 0.378081 Mn\n0.851810 0.874334 0.123058 Mn\n0.870855 0.381513 0.640832 Mn\n0.143866 0.138860 0.872777 Mn\n0.144225 0.625498 0.374893 Mn\n0.377366 0.611963 0.868947 Mn\n0.645241 0.876115 0.640000 Mn\n0.621380 0.823377 0.904371 O\n0.386074 0.670579 0.593423 O\n0.626265 0.418422 0.838859 O\n0.109478 0.905884 0.321912 O\n0.882771 0.654333 0.577080 O\n0.125515 0.412309 0.829499 O\n0.377591 0.081497 0.656702 O\n0.882144 0.091037 0.670741 O\n0.104187 0.344558 0.426081 O\n0.388964 0.576560 0.154876 O\n0.379508 0.172215 0.095498 O\n0.880079 0.157086 0.072211 O\n0.881798 0.593049 0.171878 O\n0.603573 0.924606 0.350475 F\n0.617621 0.327039 0.413989 F\n0.134563 0.836964 0.908545 F\n",
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},
{
"id": "jvasp-117298",
"created_at": "2022-09-04T14:38:26.288360Z",
"updated_at": "2022-09-04T14:38:26.288379Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.350009 0.002833 0.111421\n0.149179 7.237353 0.790662\n-0.046168 0.026119 7.282996\nMn O F\n8 13 3\ndirect\n0.501560 0.698428 0.949784 Mn\n0.520334 0.292406 0.063940 Mn\n0.483664 0.185078 0.445167 Mn\n0.499307 0.801154 0.554985 Mn\n0.018385 0.950336 0.208211 Mn\n0.010171 0.562003 0.292867 Mn\n0.991035 0.454085 0.694441 Mn\n0.013678 0.062293 0.793516 Mn\n0.766957 0.770192 0.347680 O\n0.761227 0.268955 0.846118 O\n0.728991 0.017030 0.599593 O\n0.737234 0.517699 0.098531 O\n0.724436 0.649071 0.731555 O\n0.743334 0.148831 0.239672 O\n0.229376 0.599816 0.514097 O\n0.265352 0.979871 0.403966 O\n0.263554 0.346510 0.268395 O\n0.227224 0.234271 0.642855 O\n0.233770 0.733199 0.150756 O\n0.242826 0.097591 0.020451 O\n0.262073 0.850593 0.770228 O\n0.744701 0.400620 0.469147 F\n0.257142 0.466200 0.908827 F\n0.773669 0.913762 0.985224 F\n",
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},
{
"id": "jvasp-42678",
"created_at": "2022-09-04T14:36:31.020423Z",
"updated_at": "2022-09-04T14:36:31.020446Z",
"structure_string": "Mn8 O13 F3\n1.0\n6.606774 -0.015166 -0.017523\n-0.681801 6.553525 -0.025891\n-2.838161 -3.131239 5.474357\nMn O F\n8 13 3\ndirect\n0.549180 0.302517 0.851578 Mn\n0.937635 0.200029 0.146621 Mn\n0.448659 0.679224 0.643632 Mn\n0.051311 0.800313 0.351529 Mn\n0.950903 0.195056 0.647985 Mn\n0.567886 0.306697 0.362332 Mn\n0.037156 0.785168 0.834408 Mn\n0.428609 0.701203 0.143915 Mn\n0.022334 0.100841 0.385699 O\n0.520606 0.598795 0.384954 O\n0.148205 0.736781 0.115159 O\n0.286282 0.370365 0.887948 O\n0.344919 0.768225 0.881488 O\n0.616719 0.037577 0.386384 O\n0.786986 0.864077 0.883328 O\n0.882900 0.459215 0.613315 O\n0.652733 0.235927 0.118317 O\n0.849485 0.272775 0.887704 O\n0.480384 0.396347 0.612576 O\n0.988858 0.902771 0.618106 O\n0.120016 0.535934 0.384655 O\n0.398167 0.959510 0.619056 F\n0.709122 0.649890 0.120075 F\n0.220950 0.140754 0.119251 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.955459321540931,
"density_atomic": 0.10166468888752739,
"volume": 236.07016617688595,
"volume_molar": 5.923532374807492,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy_above_hull": 3.364562261605604,
"spacegroup": 1
},
{
"id": "jvasp-104115",
"created_at": "2022-09-04T14:36:50.417310Z",
"updated_at": "2022-09-04T14:36:50.417335Z",
"structure_string": "H8 C15 S3\n1.0\n3.888695 0.008774 0.648028\n1.930749 6.108819 0.308471\n0.100997 0.024903 11.983899\nH C S\n8 15 3\ndirect\n0.654440 0.152985 0.548249 H\n0.127851 0.856438 0.229818 H\n0.534981 0.765094 0.874971 H\n0.566872 0.765293 0.041943 H\n0.882537 0.856223 0.687064 H\n0.699376 0.860570 0.367711 H\n0.306606 0.860530 0.549154 H\n0.060234 0.153038 0.368587 H\n0.892604 0.309128 0.407324 C\n0.665679 0.309102 0.509514 C\n0.913387 0.506666 0.353269 C\n0.447064 0.506614 0.563579 C\n0.694091 0.704484 0.407411 C\n0.468217 0.704459 0.509446 C\n0.778691 0.310117 0.958441 C\n0.553506 0.425394 0.057785 C\n0.146578 0.511127 0.246092 C\n0.209470 0.511037 0.670765 C\n0.762261 0.644032 0.827192 C\n0.229162 0.692503 0.193804 C\n0.945382 0.692346 0.723075 C\n0.460763 0.644173 0.089704 C\n0.888514 0.425336 0.859098 C\n0.363462 0.277270 0.163887 S\n0.916230 0.035208 0.958433 S\n0.226718 0.277241 0.752964 S\n",
"nsites": 26,
"nelements": 3,
"elements": [
"H",
"C",
"S"
],
"chemical_system": "C-H-S",
"density": 1.6625192615161302,
"density_atomic": 0.09152343268940087,
"volume": 284.0802539414696,
"volume_molar": 6.579889524507981,
"formula_full": "H8 C15 S3",
"formula_reduced": "H8(C5S)3",
"formula_anonymous": "A3B8C15",
"energy_above_hull": 5.750107307692306,
"spacegroup": 5
}
]
}