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{
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{
"id": "jvasp-44991",
"created_at": "2022-09-04T14:36:06.585111Z",
"updated_at": "2022-09-04T14:36:06.585135Z",
"structure_string": "Fe1 Sb4 O12\n1.0\n5.004073 -0.054203 0.028996\n-0.050598 5.485957 0.070924\n0.043494 0.715435 7.465295\nFe Sb O\n1 4 12\ndirect\n-0.000875 0.392185 0.707494 Fe\n0.998739 0.007031 0.030032 Sb\n0.506042 0.540959 0.490325 Sb\n0.011627 0.004738 0.499524 Sb\n0.490479 0.533600 0.017293 Sb\n0.318995 0.207177 0.082861 O\n0.157493 0.362072 0.472887 O\n0.832216 0.352325 0.927898 O\n0.327659 0.537345 0.751960 O\n0.655983 0.511830 0.257548 O\n0.827405 0.690807 0.605565 O\n0.120341 0.075986 0.757928 O\n0.677376 0.847765 0.936319 O\n0.839448 0.016954 0.271262 O\n0.713759 0.236556 0.597847 O\n0.169580 0.695399 0.090385 O\n0.353719 0.868686 0.443578 O\n",
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{
"id": "jvasp-50346",
"created_at": "2022-09-04T14:36:07.343178Z",
"updated_at": "2022-09-04T14:36:07.343199Z",
"structure_string": "Zr8 N8 O4\n1.0\n5.494018 -0.001864 0.001321\n2.712880 4.842292 -0.003137\n2.670863 1.449495 9.787792\nZr N O\n8 8 4\ndirect\n0.695246 0.687595 0.961049 Zr\n0.829547 0.815557 0.537942 Zr\n0.415181 0.442878 0.712198 Zr\n0.920978 0.952518 0.211934 Zr\n0.087479 0.067579 0.788509 Zr\n0.563786 0.578759 0.286849 Zr\n0.197778 0.169698 0.463516 Zr\n0.322201 0.308814 0.037638 Zr\n0.921575 0.326461 0.120209 N\n0.575582 0.173798 0.369004 N\n0.621497 0.918236 0.124832 N\n0.167357 0.868370 0.376377 N\n0.416572 0.830451 0.621256 N\n0.386528 0.074282 0.874381 N\n0.087353 0.675895 0.873840 N\n0.112371 0.425224 0.628414 N\n0.868458 0.562621 0.381262 O\n0.680307 0.374883 0.875415 O\n0.812611 0.127127 0.626394 O\n0.317596 0.619248 0.128974 O\n",
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"elements": [
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"volume": 260.45349120082574,
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"formula_full": "Zr8 N8 O4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 1
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{
"id": "jvasp-48183",
"created_at": "2022-09-04T14:36:07.538090Z",
"updated_at": "2022-09-04T14:36:07.538114Z",
"structure_string": "Li1 P2 W1 O7\n1.0\n4.522721 0.020687 -0.034601\n-0.703669 5.297692 0.003861\n-0.785225 -1.388107 5.212379\nLi P W O\n1 2 1 7\ndirect\n0.243367 0.721064 0.940964 Li\n0.691465 0.604858 0.412195 P\n0.869001 0.192338 0.995237 P\n0.272040 0.064598 0.539029 W\n0.987598 0.748708 0.598079 O\n0.527667 0.411675 0.527791 O\n0.489454 0.785100 0.312026 O\n0.063647 0.294414 0.819031 O\n0.560243 0.021629 0.861856 O\n0.798408 0.463066 0.154903 O\n0.036933 0.049350 0.168442 O\n",
"nsites": 11,
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"elements": [
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],
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"density_atomic": 0.08813337708936284,
"volume": 124.81083062148578,
"volume_molar": 6.8329853670464145,
"formula_full": "Li1 P2 W1 O7",
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"formula_anonymous": "ABC2D7",
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"spacegroup": 1
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{
"id": "jvasp-44329",
"created_at": "2022-09-04T14:36:07.621890Z",
"updated_at": "2022-09-04T14:36:07.621918Z",
"structure_string": "Li8 Fe1 O5 F1\n1.0\n5.306620 0.013110 0.021971\n-2.413052 4.800243 -0.005986\n-2.472803 -1.382820 5.095006\nLi Fe O F\n8 1 5 1\ndirect\n0.247633 0.470530 0.356452 Li\n0.124117 0.230674 0.660021 Li\n0.401831 0.892821 0.634827 Li\n0.731878 0.353930 0.021688 Li\n0.298358 0.679682 0.972616 Li\n0.576649 0.096421 0.345634 Li\n0.902902 0.796068 0.367266 Li\n0.757534 0.517059 0.646473 Li\n0.925258 0.945263 0.964420 Fe\n0.506683 0.597637 0.762548 O\n0.872063 0.105234 0.244673 O\n0.164690 0.764100 0.235687 O\n0.822610 0.221124 0.756682 O\n0.125100 0.895858 0.754689 O\n0.542695 0.433594 0.276325 F\n",
"nsites": 15,
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"elements": [
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"F"
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"chemical_system": "F-Fe-Li-O",
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"density_atomic": 0.11517465990075713,
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{
"id": "jvasp-98304",
"created_at": "2022-09-04T14:36:08.037436Z",
"updated_at": "2022-09-04T14:36:08.037461Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.105953 -0.023696 -0.182474\n-0.003797 6.247668 0.263155\n-0.365583 0.474831 11.326056\nSr H O\n2 32 20\ndirect\n0.971984 0.013303 0.502409 Sr\n0.019377 0.940993 -0.020006 Sr\n0.268883 0.380802 0.605837 H\n0.035310 0.421216 0.652850 H\n0.370915 0.716399 0.604519 H\n0.432164 -0.054588 0.647707 H\n0.737828 0.178377 0.713931 H\n0.597782 0.281098 0.600886 H\n0.068823 0.555416 0.163699 H\n0.721822 0.394902 0.098299 H\n0.032059 0.228208 0.156245 H\n0.741310 0.831868 0.212259 H\n0.620186 0.726167 0.106103 H\n0.385595 0.268541 0.103197 H\n0.432277 0.023545 0.128920 H\n0.709069 0.608297 0.602956 H\n0.800555 0.722871 0.714899 H\n0.184993 0.757433 0.224598 H\n0.561801 0.922785 0.842925 H\n0.626609 0.679865 0.887064 H\n0.026745 0.351867 0.304636 H\n0.229315 0.425401 0.396771 H\n0.922175 0.606971 0.374315 H\n0.718488 0.213131 0.282484 H\n0.575602 0.309102 0.379343 H\n0.392221 0.001471 0.346668 H\n0.675020 0.658422 0.388194 H\n0.348723 0.758089 0.391778 H\n0.979048 0.402985 0.849499 H\n0.742338 0.348306 0.894389 H\n0.206688 0.709207 0.781078 H\n0.300166 0.571070 0.897226 H\n0.403209 0.227036 0.894697 H\n0.267971 0.179032 0.775293 H\n0.335057 0.107814 0.851356 O\n0.158362 0.689894 0.149212 O\n0.669656 0.141354 0.636888 O\n0.307487 0.843919 0.640581 O\n0.142537 0.304871 0.646790 O\n0.847954 0.671437 0.640219 O\n0.688054 0.821532 0.852277 O\n0.917641 0.326658 0.175070 O\n0.162032 0.641662 0.858652 O\n0.536619 0.454792 0.940157 O\n0.271575 0.897490 0.362280 O\n0.637726 0.171080 0.354581 O\n0.817801 0.730803 0.364823 O\n0.072304 0.370844 0.390828 O\n0.567480 0.465962 0.070836 O\n0.480028 0.502723 0.557410 O\n0.464198 0.526299 0.424449 O\n0.681661 0.866825 0.128899 O\n0.874342 0.282094 0.860497 O\n0.308742 0.126862 0.110805 O\n",
"nsites": 54,
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"elements": [
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],
"chemical_system": "H-O-Sr",
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"density_atomic": 0.12532263042682162,
"volume": 430.8878597272316,
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"formula_full": "Sr2 H32 O20",
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"formula_anonymous": "AB10C16",
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"spacegroup": 1
},
{
"id": "jvasp-42342",
"created_at": "2022-09-04T14:36:08.932544Z",
"updated_at": "2022-09-04T14:36:08.932554Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.591899 0.013294 -0.010848\n0.001160 5.797462 -0.007796\n-0.775994 -2.886839 9.213278\nFe O F\n8 10 6\ndirect\n0.547451 0.885964 0.240994 Fe\n0.496302 0.627653 0.747705 Fe\n0.445527 0.133320 0.770644 Fe\n0.494917 0.372185 0.265973 Fe\n0.965934 0.493289 0.993007 Fe\n0.033522 0.262378 0.494984 Fe\n-0.011396 0.004501 0.002748 Fe\n0.023572 0.733218 0.489078 Fe\n0.802383 0.793658 0.093391 O\n0.709830 0.664242 0.342928 O\n0.725985 0.187596 0.351313 O\n0.675736 0.420870 0.846733 O\n0.679620 0.925393 0.851339 O\n0.299178 0.075063 0.153408 O\n0.300657 0.825388 0.651038 O\n0.163966 0.205765 0.912230 O\n0.227302 0.448928 0.401103 O\n0.303994 0.328114 0.653086 O\n0.763706 0.306659 0.110658 F\n0.236425 0.945501 0.390844 F\n0.196950 0.693355 0.897560 F\n0.286226 0.569767 0.154035 F\n0.798609 0.554385 0.603615 F\n0.833614 0.042792 0.581584 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.882648995485972,
"density_atomic": 0.09791209896663637,
"volume": 245.11781744335826,
"volume_molar": 6.150558330949528,
"formula_full": "Fe8 O10 F6",
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"formula_anonymous": "A3B4C5",
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"spacegroup": 1
},
{
"id": "jvasp-48292",
"created_at": "2022-09-04T14:36:09.314662Z",
"updated_at": "2022-09-04T14:36:09.314687Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.965834 -0.007024 0.002323\n0.070436 5.398901 0.012325\n0.025109 0.074396 6.190866\nLi Fe Si O\n3 2 2 8\ndirect\n0.510738 0.663510 0.252156 Li\n0.507134 0.668138 0.751011 Li\n-0.000693 0.331340 0.749008 Li\n0.008802 0.826352 0.007432 Fe\n0.499697 0.175709 0.490759 Fe\n0.492150 0.167841 0.995359 Si\n0.004899 0.835713 0.505160 Si\n0.614625 0.877312 0.999387 O\n0.163360 0.148466 0.980020 O\n0.578539 0.317007 0.213216 O\n0.122035 0.706049 0.284778 O\n0.117024 0.119919 0.520953 O\n0.669929 0.838875 0.501382 O\n0.103305 0.676951 0.725420 O\n0.602539 0.315887 0.774425 O\n",
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"elements": [
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],
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"density": 3.1682859314286675,
"density_atomic": 0.09037472552784365,
"volume": 165.97560780838702,
"volume_molar": 6.663523152991078,
"formula_full": "Li3 Fe2 Si2 O8",
"formula_reduced": "Li3Fe2(SiO4)2",
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"spacegroup": 1
},
{
"id": "jvasp-42547",
"created_at": "2022-09-04T14:36:10.365500Z",
"updated_at": "2022-09-04T14:36:10.365530Z",
"structure_string": "Li2 Fe5 O5 F7\n1.0\n5.776555 0.028227 0.053096\n-0.936005 5.911708 0.027370\n-0.989841 -1.181900 5.668269\nLi Fe O F\n2 5 5 7\ndirect\n0.863377 0.674621 0.403599 Li\n0.318819 0.600829 0.123344 Li\n0.652755 0.396337 0.841045 Fe\n0.147017 0.352294 0.593149 Fe\n0.629330 0.153261 0.342587 Fe\n0.988569 0.008454 0.025999 Fe\n0.407473 0.887750 0.703770 Fe\n0.841393 0.416923 0.605536 O\n0.393525 0.589845 0.780371 O\n0.961678 0.115266 0.342325 O\n0.399824 0.182551 0.574427 O\n0.681792 0.071716 0.913239 O\n0.132699 0.278896 0.904254 F\n0.159707 0.537453 0.360558 F\n0.566894 0.414246 0.181383 F\n0.064459 0.862759 0.695015 F\n0.596737 0.829466 0.442580 F\n0.873945 0.681800 0.047806 F\n0.319994 0.945543 0.119023 F\n",
"nsites": 19,
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"elements": [
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"density_atomic": 0.09780064355995771,
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{
"id": "jvasp-87168",
"created_at": "2022-09-04T14:36:10.683160Z",
"updated_at": "2022-09-04T14:36:10.683187Z",
"structure_string": "Na2 Zr1 Ni1 P4 O14\n1.0\n6.472565 0.131690 0.823628\n0.111633 6.349931 2.649650\n0.136424 0.173555 6.556907\nNa Zr Ni P O\n2 1 1 4 14\ndirect\n0.466647 0.925120 0.415526 Na\n0.745156 0.591446 0.820532 Na\n0.989468 0.992380 0.031402 Zr\n0.298530 0.550632 0.205191 Ni\n0.262929 0.447957 0.749825 P\n0.507961 0.029196 0.877159 P\n0.032350 0.133902 0.466438 P\n0.772190 0.537652 0.325010 P\n0.333960 0.554224 0.886962 O\n0.589564 0.928416 0.719862 O\n0.063080 0.315108 0.869977 O\n0.954326 0.021561 0.333848 O\n0.315873 0.918537 0.049511 O\n0.437498 0.268426 0.736987 O\n0.969414 0.651194 0.157358 O\n0.861498 0.307593 0.482043 O\n0.239604 0.235794 0.353763 O\n0.695448 0.648660 0.475105 O\n0.616187 0.505195 0.191102 O\n0.243261 0.594201 0.505822 O\n0.672624 0.043834 0.020190 O\n0.039914 0.979462 0.712803 O\n",
"nsites": 22,
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"elements": [
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"Zr",
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],
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"density": 3.397597999657479,
"density_atomic": 0.08277886756373984,
"volume": 265.76831318766193,
"volume_molar": 7.274973598017565,
"formula_full": "Na2 Zr1 Ni1 P4 O14",
"formula_reduced": "Na2ZrNi(P2O7)2",
"formula_anonymous": "ABC2D4E14",
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},
{
"id": "jvasp-42645",
"created_at": "2022-09-04T14:36:10.799926Z",
"updated_at": "2022-09-04T14:36:10.799955Z",
"structure_string": "Li2 Co6 O2 F10\n1.0\n5.958807 -0.011053 -0.039958\n-0.247698 6.057440 -0.016483\n-0.189469 -0.268933 6.103568\nLi Co O F\n2 6 2 10\ndirect\n0.506637 0.499502 0.494190 Li\n0.995228 0.988763 0.986642 Li\n0.277347 0.100152 0.561497 Co\n0.928955 0.455041 0.756030 Co\n0.409743 0.727529 0.910160 Co\n0.562535 0.239062 0.103037 Co\n0.067621 0.577849 0.235722 Co\n0.750356 0.948974 0.426944 Co\n0.541295 0.169444 0.401756 O\n0.091017 0.668937 0.940179 O\n0.080573 0.934958 0.323017 F\n0.314563 0.087772 0.904843 F\n0.928030 0.102882 0.694735 F\n0.591937 0.440545 0.816628 F\n0.181147 0.419356 0.528770 F\n0.817359 0.616632 0.461550 F\n0.452168 0.800365 0.599008 F\n0.907563 0.289355 0.097727 F\n0.417697 0.540187 0.197677 F\n0.678227 0.892707 0.059892 F\n",
"nsites": 20,
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"elements": [
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"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.444827647930938,
"density_atomic": 0.09081938054982389,
"volume": 220.21731351743716,
"volume_molar": 6.630898298955287,
"formula_full": "Li2 Co6 O2 F10",
"formula_reduced": "LiCo3OF5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 1
},
{
"id": "jvasp-43020",
"created_at": "2022-09-04T14:36:11.871012Z",
"updated_at": "2022-09-04T14:36:11.871031Z",
"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.874545 0.032141 -0.018617\n1.862644 7.374032 -0.064656\n0.235198 -0.026731 8.180973\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.118849 0.323469 0.348479 Li\n0.390777 0.150697 0.876761 Li\n0.600721 0.839471 0.119096 Li\n0.888180 0.681960 0.639138 Li\n0.007171 0.500955 0.993990 Cr\n0.495246 0.003175 0.496162 Cr\n0.630207 0.239535 0.155301 P\n0.875961 0.254001 0.670670 P\n0.116135 0.744037 0.326348 P\n0.377149 0.767721 0.838889 P\n0.965404 0.010901 0.008996 H\n0.444674 0.512211 0.431750 H\n0.526937 0.498664 0.660392 H\n0.656039 0.144917 0.694582 O\n0.852045 0.348344 0.179099 O\n0.707924 0.452043 0.597171 O\n0.630597 0.660667 0.938112 O\n0.485908 0.816264 0.669570 O\n0.757185 0.052527 0.061278 O\n0.354384 0.839295 0.306495 O\n0.995080 0.697203 0.166127 O\n0.513638 0.189936 0.320561 O\n0.388771 0.340304 0.047140 O\n0.238508 0.547922 0.413029 O\n0.175947 0.642036 0.806477 O\n0.005040 0.299880 0.828772 O\n0.101340 0.178036 0.538137 O\n0.243905 0.942270 0.937664 O\n0.885172 0.839653 0.449700 O\n",
"nsites": 29,
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"elements": [
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"P",
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],
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"density": 2.910838072250403,
"density_atomic": 0.0987738352779454,
"volume": 293.60001986756134,
"volume_molar": 6.096898782004313,
"formula_full": "Li4 Cr2 P4 H3 O16",
"formula_reduced": "Li4Cr2P4H3O16",
"formula_anonymous": "A2B3C4D4E16",
"energy_above_hull": 3.053132855172414,
"spacegroup": 1
},
{
"id": "jvasp-97007",
"created_at": "2022-09-04T14:36:12.713594Z",
"updated_at": "2022-09-04T14:36:12.713619Z",
"structure_string": "Na8 Al8 Si8 O32\n1.0\n9.684661 0.042899 -0.132646\n-4.807843 8.298762 0.286809\n-0.128208 0.253348 9.422414\nNa Al Si O\n8 8 8 32\ndirect\n0.496406 -0.060565 0.470928 Na\n0.465586 0.044958 0.973871 Na\n-0.009976 0.424487 0.965858 Na\n0.007727 0.593209 0.496709 Na\n0.443561 0.465056 0.455692 Na\n-0.008629 -0.013644 0.021997 Na\n0.569090 0.513708 0.983559 Na\n-0.015864 -0.007477 0.485103 Na\n0.756813 0.082387 0.196538 Al\n0.665146 0.315239 0.670678 Al\n0.323899 0.660525 0.158273 Al\n0.238048 0.934248 0.664644 Al\n0.323155 0.231298 0.184820 Al\n0.898833 0.647329 0.179054 Al\n0.133662 0.367984 0.680105 Al\n0.681029 0.764957 0.695876 Al\n0.669417 0.791699 0.242243 Si\n0.871338 0.667481 0.750375 Si\n0.124490 0.304720 0.263856 Si\n0.854234 0.138251 0.744774 Si\n0.329668 0.200842 0.757396 Si\n0.179435 0.850504 0.238693 Si\n0.350654 0.701742 0.822536 Si\n0.655711 0.323506 0.333160 Si\n0.283769 0.316283 0.656312 O\n0.828312 0.489113 0.310148 O\n0.051553 0.300298 0.430964 O\n0.527244 0.335942 0.222869 O\n0.949331 0.695192 0.920928 O\n0.316449 0.798805 0.268999 O\n0.961332 0.141510 0.216188 O\n0.146019 0.458223 0.501502 O\n0.032712 0.806942 0.669604 O\n0.842614 0.545537 0.013404 O\n0.817492 0.076291 0.927089 O\n0.516110 0.694899 0.808137 O\n0.844427 0.493241 0.702616 O\n0.669757 0.163114 0.303610 O\n0.121664 0.869872 0.400622 O\n0.260019 0.028265 0.155592 O\n0.268980 0.003662 0.478076 O\n0.193844 0.526786 0.794609 O\n0.351278 0.839903 0.708582 O\n0.747041 0.154774 0.012751 O\n0.594723 0.317359 0.495892 O\n0.718424 0.759808 0.417670 O\n0.296901 0.304663 0.007506 O\n0.489596 0.640027 0.212398 O\n0.521528 0.295162 0.796395 O\n0.149687 0.469031 0.174143 O\n0.588358 0.735635 0.519193 O\n0.834138 0.969947 0.688637 O\n0.229972 0.160699 0.912564 O\n0.700423 0.153591 0.689919 O\n0.800625 0.761870 0.161317 O\n0.342247 0.751114 0.985001 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.4877843155226356,
"density_atomic": 0.07382559464470499,
"volume": 758.544516566471,
"volume_molar": 8.157253306231144,
"formula_full": "Na8 Al8 Si8 O32",
"formula_reduced": "NaAlSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.9242049142857145,
"spacegroup": 1
}
]
}