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{
"id": "jvasp-50638",
"created_at": "2022-09-04T14:36:50.326436Z",
"updated_at": "2022-09-04T14:36:50.326464Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n0.000000 5.719488 0.113397\n6.500173 0.000000 0.000000\n0.000000 -5.019710 -10.172592\nLi Si Bi O\n4 4 4 16\ndirect\n0.408363 0.363443 0.548616 Li\n0.591637 0.863442 0.951383 Li\n0.408363 0.136557 0.048616 Li\n0.591637 0.636557 0.451383 Li\n0.202230 0.694764 0.638930 Si\n0.202230 0.805235 0.138930 Si\n0.797770 0.194764 0.861069 Si\n0.797770 0.305235 0.361069 Si\n0.968839 0.335783 0.141046 Bi\n0.968839 0.164216 0.641046 Bi\n0.031161 0.835783 0.358954 Bi\n0.031161 0.664216 0.858954 Bi\n0.690383 0.163754 0.226248 O\n0.837897 0.531421 0.309461 O\n0.640219 0.315448 0.453044 O\n0.690382 0.336246 0.726248 O\n0.837897 0.968578 0.809461 O\n0.359781 0.815447 0.046956 O\n0.640219 0.184552 0.953044 O\n0.087971 0.199547 0.467259 O\n0.309617 0.663754 0.273752 O\n0.359781 0.684552 0.546956 O\n0.162103 0.468578 0.690538 O\n0.309617 0.836246 0.773752 O\n0.912029 0.800452 0.532741 O\n0.087971 0.300453 0.967259 O\n0.162103 0.031421 0.190538 O\n0.912029 0.699547 0.032741 O\n",
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{
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"structure_string": "H14 C14 N2 O2\n1.0\n3.921177 0.026368 0.076878\n0.240886 6.463906 1.314956\n-0.319079 0.114829 10.855893\nH C N O\n14 14 2 2\ndirect\n0.370907 0.070612 0.218730 H\n0.119505 0.809544 0.837670 H\n0.619514 0.309540 0.337668 H\n0.785376 0.113403 0.061961 H\n0.019082 0.356432 0.183075 H\n0.519070 0.856437 0.683076 H\n0.616135 0.029269 0.870911 H\n0.285368 0.613405 0.561962 H\n0.396103 0.829249 0.038339 H\n0.896099 0.329250 0.538338 H\n0.395246 0.242643 0.768769 H\n0.895251 0.742637 0.268771 H\n0.870894 0.570619 0.718731 H\n0.116146 0.529264 0.370912 H\n0.585116 0.098069 0.519340 C\n0.043399 0.657409 0.887752 C\n0.543404 0.157406 0.387752 C\n0.902315 0.522617 0.820912 C\n0.402322 0.022613 0.320912 C\n0.085118 0.598069 0.019341 C\n0.804715 0.325690 0.881903 C\n0.647101 0.182852 0.809017 C\n0.984959 0.403240 0.081397 C\n0.484952 0.903242 0.581397 C\n0.851316 0.268247 0.012421 C\n0.351312 0.768248 0.512421 C\n0.147107 0.682848 0.309018 C\n0.304718 0.825688 0.381904 C\n0.711080 0.241525 0.586132 N\n0.211084 0.741524 0.086133 N\n0.860281 0.145384 0.706078 O\n0.360287 0.645381 0.206079 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.11651474378171983,
"volume": 274.6433538054995,
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"formula_full": "H14 C14 N2 O2",
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"spacegroup": 1
},
{
"id": "jvasp-101960",
"created_at": "2022-09-04T14:36:48.245584Z",
"updated_at": "2022-09-04T14:36:48.245611Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.772675 0.036518 -0.108410\n-1.897997 4.200704 -0.938773\n0.021858 -1.403808 13.343596\nCd H C O\n1 12 8 4\ndirect\n0.741662 0.877896 0.182007 Cd\n0.131325 0.861461 0.513509 H\n0.334619 0.493258 0.933391 H\n0.849115 0.423699 0.906105 H\n0.304986 0.177667 0.725819 H\n-0.161163 0.177608 0.717246 H\n0.006146 0.566377 0.642404 H\n0.715463 0.939187 0.532281 H\n0.146556 0.879775 0.855409 H\n0.654585 0.811117 0.833033 H\n0.687750 0.246709 0.433804 H\n0.283591 0.336174 0.452678 H\n0.537138 0.559737 0.646004 H\n0.967612 0.269615 0.031083 C\n0.035724 0.307853 0.924385 C\n-0.046181 -0.010985 0.836398 C\n-0.003280 0.032158 0.728596 C\n0.831570 0.755772 0.529862 C\n0.588824 0.441990 0.439789 C\n0.578723 0.486252 0.332695 C\n-0.163289 0.708686 0.637370 C\n0.072711 0.523804 0.113495 O\n0.426879 0.235282 0.249150 O\n0.725721 0.777709 0.331221 O\n0.803377 0.979877 0.033302 O\n",
"nsites": 25,
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"elements": [
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],
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"density_atomic": 0.12069060819541179,
"volume": 207.14122145711755,
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"formula_full": "Cd1 H12 C8 O4",
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{
"id": "jvasp-104666",
"created_at": "2022-09-04T14:36:43.547170Z",
"updated_at": "2022-09-04T14:36:43.547204Z",
"structure_string": "Zr2 H1 N2 Cl2\n1.0\n3.661701 -0.022887 8.464211\n1.733929 3.225224 8.464211\n-0.038562 -0.022887 9.222227\nZr H N Cl\n2 1 2 2\ndirect\n0.881448 0.881444 0.881447 Zr\n0.124236 0.124235 0.124235 Zr\n0.759430 0.759427 0.759430 H\n0.798069 0.798065 0.798069 N\n0.201202 0.201201 0.201202 N\n0.613240 0.613236 0.613239 Cl\n0.387482 0.387480 0.387482 Cl\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.06322693346521928,
"volume": 110.71231224349437,
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"formula_full": "Zr2 H1 N2 Cl2",
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"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-100895",
"created_at": "2022-09-04T14:36:41.979147Z",
"updated_at": "2022-09-04T14:36:41.979166Z",
"structure_string": "K2 Na1 Sc1 Br6\n1.0\n6.664718 -0.000000 3.847877\n2.221573 6.283556 3.847877\n-0.000000 -0.000000 7.695753\nK Na Sc Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.758060 0.241940 0.241940 Br\n0.241940 0.241940 0.758060 Br\n0.241940 0.758060 0.758060 Br\n0.241940 0.758060 0.241941 Br\n0.758060 0.241940 0.758060 Br\n0.758059 0.758060 0.241941 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Br-K-Na-Sc",
"density": 3.223176150233198,
"density_atomic": 0.031028559336622963,
"volume": 322.2837351715848,
"volume_molar": 19.40838017861846,
"formula_full": "K2 Na1 Sc1 Br6",
"formula_reduced": "K2NaScBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-50674",
"created_at": "2022-09-04T14:36:43.552533Z",
"updated_at": "2022-09-04T14:36:43.552544Z",
"structure_string": "Li1 Cu2 P1 O4\n1.0\n-0.000000 4.286721 0.000000\n2.143360 -2.143360 4.685871\n4.286721 -0.000000 -0.000000\nLi Cu P O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.500000 0.250000 Cu\n0.750000 0.500000 0.750000 Cu\n0.500000 -0.000000 0.500000 P\n0.805982 0.189325 0.194018 O\n0.383343 0.189325 0.616657 O\n0.194018 0.810675 0.383343 O\n0.616657 0.810675 0.805982 O\n",
"nsites": 8,
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],
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"density_atomic": 0.0929071678738589,
"volume": 86.10745740158272,
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"formula_full": "Li1 Cu2 P1 O4",
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"spacegroup": 121
},
{
"id": "jvasp-107815",
"created_at": "2022-09-04T14:36:43.562478Z",
"updated_at": "2022-09-04T14:36:43.562489Z",
"structure_string": "K2 Y1 Au1 Br6\n1.0\n6.831081 -0.000000 3.943927\n2.277027 6.440405 3.943927\n-0.000000 -0.000000 7.887853\nK Y Au Br\n2 1 1 6\ndirect\n0.750000 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Au\n0.751865 0.248135 0.248135 Br\n0.248135 0.248135 0.751865 Br\n0.248135 0.751866 0.751865 Br\n0.248135 0.751866 0.248135 Br\n0.751865 0.248135 0.751865 Br\n0.751865 0.751866 0.248135 Br\n",
"nsites": 10,
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"volume": 347.0255266064764,
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"spacegroup": 225
},
{
"id": "jvasp-106664",
"created_at": "2022-09-04T14:36:48.090680Z",
"updated_at": "2022-09-04T14:36:48.090699Z",
"structure_string": "Sr2 Mg1 Mo1 O6\n1.0\n4.853303 -0.000000 2.802056\n1.617768 4.575738 2.802056\n0.000000 -0.000000 5.604112\nSr Mg Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750001 Sr\n0.500000 0.500000 0.500001 Mg\n0.000000 0.000000 0.000000 Mo\n0.757613 0.242386 0.242387 O\n0.242386 0.757614 0.757614 O\n0.242386 0.757614 0.242387 O\n0.757613 0.242386 0.757614 O\n0.242386 0.242386 0.757614 O\n0.757614 0.757614 0.242387 O\n",
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"volume": 124.45299759610069,
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"formula_full": "Sr2 Mg1 Mo1 O6",
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"spacegroup": 225
},
{
"id": "jvasp-52191",
"created_at": "2022-09-04T14:36:43.573112Z",
"updated_at": "2022-09-04T14:36:43.573139Z",
"structure_string": "Li4 Cu2 Si2 O8\n1.0\n0.000000 4.903588 -0.000578\n6.287695 0.000000 0.000000\n0.000000 -0.000638 -5.275074\nLi Cu Si O\n4 2 2 8\ndirect\n0.005947 0.249370 0.330099 Li\n0.505945 0.250630 0.669901 Li\n0.005947 0.750630 0.330099 Li\n0.505945 0.749369 0.669901 Li\n0.016785 0.000000 0.810237 Cu\n0.516788 0.500000 0.189763 Cu\n0.497189 0.000000 0.162301 Si\n0.997188 0.500000 0.837700 Si\n0.160559 0.000000 0.169260 O\n0.600502 0.000000 0.863596 O\n0.106535 0.285556 0.686910 O\n0.606536 0.214443 0.313089 O\n0.100502 0.500000 0.136402 O\n0.660561 0.500000 0.830740 O\n0.606536 0.785556 0.313089 O\n0.106535 0.714443 0.686910 O\n",
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"formula_full": "Li4 Cu2 Si2 O8",
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"spacegroup": 31
},
{
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"created_at": "2022-09-04T14:36:57.835934Z",
"updated_at": "2022-09-04T14:36:57.835953Z",
"structure_string": "Zr1 Ti1 Ni2 H2\n1.0\n5.141027 0.029506 0.000000\n-4.071496 3.139100 0.000000\n-0.000000 0.000000 3.995579\nZr Ti Ni H\n1 1 2 2\ndirect\n0.166673 0.833327 -0.000000 Zr\n0.882867 0.117135 0.500000 Ti\n0.588258 0.411743 0.500000 Ni\n0.434377 0.565624 -0.000000 Ni\n0.100052 0.899947 0.500000 H\n0.827774 0.172228 -0.000000 H\n",
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},
{
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"created_at": "2022-09-04T14:36:48.043875Z",
"updated_at": "2022-09-04T14:36:48.043885Z",
"structure_string": "H10 C6 S2 N2\n1.0\n4.954190 -0.018110 -0.558214\n-0.834976 6.130692 -1.431634\n-0.015474 0.100291 6.362039\nH C S N\n10 6 2 2\ndirect\n0.864470 0.172257 0.054629 H\n0.187914 0.844906 0.986030 H\n0.724919 0.109859 0.491060 H\n0.725356 0.610853 0.991363 H\n0.725201 0.850678 0.749854 H\n0.185341 0.347737 0.488834 H\n0.863242 0.914083 0.313513 H\n0.860674 0.412963 0.813924 H\n0.861890 0.672677 0.553499 H\n0.724774 0.350366 0.248855 H\n0.923647 0.304558 0.201531 C\n0.923057 0.804079 0.700914 C\n0.922756 0.560475 0.945113 C\n0.923340 0.061096 0.445596 C\n0.066559 0.498166 0.139047 C\n0.066559 0.997972 0.639244 C\n0.346488 0.640369 0.281225 S\n0.346490 0.139518 0.782076 S\n0.081602 0.722642 0.863882 N\n0.081737 0.224812 0.366043 N\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "C-H-N-S",
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"density_atomic": 0.10317774224632195,
"volume": 193.8402562856327,
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{
"id": "jvasp-106844",
"created_at": "2022-09-04T14:36:50.307645Z",
"updated_at": "2022-09-04T14:36:50.307655Z",
"structure_string": "Ba1 Sc1 O2 F1\n1.0\n4.184601 -0.000000 0.000000\n0.000000 4.184601 0.000000\n-0.000000 -0.000000 4.186347\nBa Sc O F\n1 1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n0.000000 0.000000 0.500000 F\n",
"nsites": 5,
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],
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"spacegroup": 123
}
]
}