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{
"id": "jvasp-59218",
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"structure_string": "Ta4 V4 O20\n1.0\n5.597933 -0.000000 0.000000\n-0.000000 7.025854 0.000000\n0.000000 0.000000 12.006382\nTa V O\n4 4 20\ndirect\n0.250000 0.157649 0.558274 Ta\n0.750000 0.842350 0.441726 Ta\n0.750000 0.657649 0.941726 Ta\n0.250000 0.342351 0.058274 Ta\n0.250000 0.970334 0.845012 V\n0.750000 0.029666 0.154987 V\n0.750000 0.470334 0.654987 V\n0.250000 0.529665 0.345013 V\n0.500000 0.000000 0.500000 O\n0.000844 0.158023 0.123290 O\n0.500844 0.841976 0.876710 O\n0.499156 0.158023 0.123290 O\n0.499156 0.341976 0.623290 O\n-0.000844 0.841976 0.876710 O\n0.000000 0.000000 0.500000 O\n0.500844 0.658023 0.376710 O\n0.500000 0.500000 0.000000 O\n0.750000 0.974461 0.296495 O\n0.250000 0.474462 0.203505 O\n0.750000 0.525538 0.796495 O\n0.000844 0.341976 0.623290 O\n0.250000 0.025538 0.703505 O\n0.250000 0.320853 0.421764 O\n0.750000 0.679146 0.578236 O\n0.750000 0.820853 0.078236 O\n0.250000 0.179147 0.921764 O\n0.000000 0.500000 0.000000 O\n-0.000844 0.658023 0.376710 O\n",
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{
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"structure_string": "Tm4 H12 O12\n1.0\n5.805954 0.000000 0.480603\n0.000000 10.316920 0.000000\n0.415809 0.000000 4.935470\nTm H O\n4 12 12\ndirect\n0.098923 0.341108 0.943606 Tm\n0.401077 0.841108 0.056393 Tm\n0.598923 0.158892 0.943606 Tm\n0.901076 0.658892 0.056393 Tm\n0.872056 0.195948 0.365858 H\n0.840716 0.927726 0.800479 H\n0.695560 0.863590 0.449289 H\n0.659284 0.427726 0.199521 H\n0.627943 0.695948 0.634141 H\n0.804439 0.363590 0.550710 H\n0.340716 0.572274 0.800479 H\n0.304439 0.136410 0.550710 H\n0.195561 0.636410 0.449290 H\n0.159284 0.072274 0.199521 H\n0.127943 0.804052 0.634141 H\n0.372057 0.304052 0.365859 H\n0.663428 0.794004 0.323149 O\n0.836571 0.294004 0.676850 O\n0.600517 0.673012 0.831598 O\n0.681983 0.960906 0.789362 O\n0.318016 0.039094 0.210637 O\n0.336571 0.205996 0.676850 O\n0.163429 0.705996 0.323150 O\n0.100518 0.826988 0.831598 O\n0.181984 0.539094 0.789362 O\n0.899482 0.173012 0.168401 O\n0.399482 0.326988 0.168402 O\n0.818016 0.460906 0.210637 O\n",
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{
"id": "jvasp-30774",
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"updated_at": "2022-09-04T14:38:04.765106Z",
"structure_string": "Bi4 Sb4 O20\n1.0\n5.303690 0.470494 0.000000\n-1.591083 7.811102 0.000000\n0.000000 0.000000 9.969054\nBi Sb O\n4 4 20\ndirect\n0.159728 0.118214 0.108788 Bi\n0.840273 0.881785 0.891211 Bi\n0.659728 0.618214 0.391212 Bi\n0.340273 0.381785 0.608788 Bi\n0.745085 0.987252 0.590381 Sb\n0.254915 0.012747 0.409619 Sb\n0.754915 0.512747 0.090381 Sb\n0.245085 0.487252 0.909618 Sb\n0.585614 0.630448 0.930896 O\n0.914386 0.869551 0.430897 O\n0.661172 0.061371 0.770776 O\n0.056248 0.661912 0.008148 O\n0.220389 0.004475 0.922586 O\n0.395037 0.303904 0.807209 O\n0.161172 0.561371 0.729224 O\n0.779611 0.995524 0.077414 O\n0.085614 0.130448 0.569103 O\n0.338828 -0.061372 0.229224 O\n0.556248 0.161911 0.491852 O\n0.443753 0.838088 0.508148 O\n-0.104963 0.803904 0.692790 O\n0.838828 0.438628 0.270776 O\n0.720389 0.504475 0.577414 O\n0.604963 0.696096 0.192790 O\n0.943752 0.338088 -0.008148 O\n0.414386 0.369551 0.069103 O\n0.279611 0.495524 0.422586 O\n0.104963 0.196096 0.307209 O\n",
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{
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"created_at": "2022-09-04T14:38:11.424168Z",
"updated_at": "2022-09-04T14:38:11.424185Z",
"structure_string": "Fe4 C6 O18\n1.0\n7.575500 -0.000510 -0.012585\n-2.482652 7.157105 0.007472\n-2.472710 -3.492434 6.251077\nFe C O\n4 6 18\ndirect\n0.042550 0.547780 0.163660 Fe\n0.164276 0.042482 0.547237 Fe\n0.450337 0.450271 0.449718 Fe\n0.547848 0.164207 0.041931 Fe\n0.946202 0.174930 0.256137 C\n0.599972 0.410994 0.806634 C\n0.807259 0.599906 0.410460 C\n0.256718 0.946148 0.174374 C\n0.175003 0.256676 0.945607 C\n0.411062 0.807185 0.599349 C\n0.352792 0.315237 0.109007 O\n0.978810 0.709459 0.405960 O\n0.740363 0.396961 0.345507 O\n0.684495 0.473362 0.704346 O\n0.704982 0.684437 0.472836 O\n0.709528 0.406492 0.978183 O\n0.315267 0.109543 0.352165 O\n0.397032 0.346051 0.739764 O\n0.109591 0.352712 0.314658 O\n0.473428 0.704900 0.683875 O\n0.346113 0.740296 0.396404 O\n0.406573 0.978740 0.708906 O\n0.949255 0.081226 0.368658 O\n0.093956 0.078285 0.774710 O\n0.078334 0.775236 0.093322 O\n0.081270 0.369165 0.948633 O\n0.369213 0.949188 0.080645 O\n0.775285 0.093850 0.077753 O\n",
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{
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"created_at": "2022-09-04T14:38:18.657227Z",
"updated_at": "2022-09-04T14:38:18.657255Z",
"structure_string": "Li4 V2 Cr6 O16\n1.0\n2.901121 -5.024889 -0.000000\n2.901121 5.024889 0.000000\n0.000000 0.000000 9.291136\nLi V Cr O\n4 2 6 16\ndirect\n0.666667 0.333333 0.893928 Li\n0.000000 0.000000 0.995847 Li\n0.000000 0.000000 0.495847 Li\n0.333333 0.666667 0.393928 Li\n0.666667 0.333333 0.492925 V\n0.333333 0.666667 0.992925 V\n0.170812 0.829188 0.713588 Cr\n0.170812 0.341626 0.713588 Cr\n0.658374 0.829188 0.713588 Cr\n0.829188 0.658374 0.213588 Cr\n0.829188 0.170812 0.213588 Cr\n0.341626 0.170812 0.213588 Cr\n0.661871 0.830935 0.098080 O\n0.169064 0.338129 0.098080 O\n0.333333 0.666667 0.601903 O\n0.479069 0.958140 0.842163 O\n0.479070 0.520930 0.842163 O\n0.338129 0.169064 0.598081 O\n0.520930 0.479070 0.342163 O\n0.958140 0.479069 0.342163 O\n0.830935 0.661871 0.598081 O\n0.000000 0.000000 0.807838 O\n0.000000 0.000000 0.307837 O\n0.666667 0.333333 0.101902 O\n0.041859 0.520930 0.842163 O\n0.830935 0.169064 0.598081 O\n0.520930 0.041859 0.342163 O\n0.169064 0.830935 0.098080 O\n",
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{
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"created_at": "2022-09-04T14:38:19.938159Z",
"updated_at": "2022-09-04T14:38:19.938168Z",
"structure_string": "Rb4 Mg4 P4 O16\n1.0\n5.448183 0.000000 0.000000\n0.000000 8.753418 0.000000\n0.000000 0.000000 9.357220\nRb Mg P O\n4 4 4 16\ndirect\n0.230720 0.497481 0.220649 Rb\n0.230720 0.997481 0.279351 Rb\n0.730720 0.002520 0.720649 Rb\n0.730720 0.502520 0.779351 Rb\n0.246522 0.310757 0.580260 Mg\n0.246522 0.810757 0.919740 Mg\n0.746522 0.189243 0.080260 Mg\n0.746522 0.689243 0.419740 Mg\n0.746231 0.294770 0.417377 P\n0.746231 0.794770 0.082623 P\n0.246231 0.205230 0.917377 P\n0.246231 0.705230 0.582623 P\n0.848712 0.243558 0.270825 O\n0.848712 0.743558 0.229175 O\n0.735631 0.470361 0.421952 O\n0.735631 0.970361 0.078048 O\n0.484316 0.229499 0.442242 O\n0.484316 0.729499 0.057758 O\n0.420066 0.765427 0.463558 O\n0.984316 0.270501 0.942242 O\n0.348712 0.256442 0.770825 O\n0.348712 0.756442 0.729175 O\n0.235632 0.029640 0.921952 O\n0.235632 0.529640 0.578048 O\n0.920066 0.234573 0.536442 O\n0.984316 0.770501 0.557758 O\n0.420066 0.265427 0.036442 O\n0.920066 0.734574 0.963558 O\n",
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{
"id": "jvasp-40659",
"created_at": "2022-09-04T14:38:06.088188Z",
"updated_at": "2022-09-04T14:38:06.088217Z",
"structure_string": "Li4 Mn3 Nb1 P4 O16\n1.0\n0.000000 4.734154 0.011076\n6.147317 0.000000 0.000000\n0.000000 -0.026905 -10.594161\nLi Mn Nb P O\n4 3 1 4 16\ndirect\n0.006828 0.246874 0.991715 Li\n0.006828 0.753126 0.991715 Li\n0.496268 0.747601 0.501964 Li\n0.496268 0.252400 0.501964 Li\n0.029980 0.000000 0.720078 Mn\n0.474990 0.000000 0.219145 Mn\n0.533628 0.500000 0.780815 Mn\n0.976066 0.500000 0.274724 Nb\n0.906536 0.000000 0.414750 P\n0.589542 0.000000 0.909582 P\n0.417259 0.500000 0.085267 P\n0.084992 0.500000 0.595262 P\n0.767297 0.800180 0.346051 O\n0.761037 0.500000 0.597484 O\n0.741254 0.500000 0.083857 O\n0.721426 0.201171 0.840435 O\n0.721426 0.798829 0.840435 O\n0.715239 0.000000 0.045534 O\n0.286650 0.500000 0.950981 O\n0.218924 0.298645 0.663708 O\n0.286036 0.297409 0.155372 O\n0.265028 0.000000 0.906203 O\n0.229614 0.000000 0.407815 O\n0.218924 0.701355 0.663708 O\n0.767297 0.199820 0.346051 O\n0.209614 0.500000 0.459492 O\n0.286036 0.702591 0.155372 O\n0.784983 0.000000 0.550517 O\n",
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{
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"created_at": "2022-09-04T14:38:13.337622Z",
"updated_at": "2022-09-04T14:38:13.337652Z",
"structure_string": "Na12 Al4 Te12\n1.0\n7.718440 0.000000 0.000000\n0.000000 8.042461 -0.069999\n0.000000 -0.031937 14.092377\nNa Al Te\n12 4 12\ndirect\n0.479786 0.723265 0.777493 Na\n0.979786 0.776734 0.722507 Na\n0.520214 0.276734 0.222507 Na\n0.020214 0.223265 0.277493 Na\n0.499664 0.327368 0.604930 Na\n0.999664 0.172631 0.895070 Na\n0.500336 0.672632 0.395070 Na\n0.000336 0.827368 0.104930 Na\n0.501241 0.221096 0.901157 Na\n0.001241 0.278904 0.598843 Na\n0.498759 0.778904 0.098843 Na\n-0.001241 0.721096 0.401157 Na\n0.640421 0.083888 0.416884 Al\n0.140421 0.416112 0.083116 Al\n0.359579 0.916112 0.583116 Al\n0.859579 0.583887 0.916884 Al\n0.709296 0.918574 0.574270 Te\n0.209296 0.581425 0.925730 Te\n0.290704 0.081425 0.425730 Te\n0.790704 0.418574 0.074270 Te\n0.258894 0.077279 0.733830 Te\n0.758894 0.422720 0.766170 Te\n0.741106 0.922720 0.266170 Te\n0.241106 0.577279 0.233830 Te\n0.740579 0.885348 0.924788 Te\n0.240579 0.614652 0.575213 Te\n0.259421 0.114652 0.075213 Te\n0.759421 0.385348 0.424788 Te\n",
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},
{
"id": "jvasp-44730",
"created_at": "2022-09-04T14:38:12.537490Z",
"updated_at": "2022-09-04T14:38:12.537510Z",
"structure_string": "Li4 Fe5 Co3 O16\n1.0\n5.622854 0.005379 0.033894\n-2.800426 4.857887 0.000283\n-0.039746 -0.023645 9.076609\nLi Fe Co O\n4 5 3 16\ndirect\n0.663554 0.331783 0.105568 Li\n0.997469 0.998741 0.001622 Li\n0.999459 0.999748 0.503673 Li\n0.333363 0.666696 0.607571 Li\n0.668219 0.334125 0.513416 Fe\n0.343579 0.171799 0.788849 Fe\n0.332487 0.666252 0.008291 Fe\n0.170126 0.825241 0.286558 Fe\n0.170127 0.344912 0.286557 Fe\n0.659146 0.829586 0.287926 Co\n0.827697 0.657784 0.788253 Co\n0.827697 0.169934 0.788253 Co\n0.664068 0.832045 0.901750 O\n0.169949 0.834787 0.898402 O\n0.333693 0.666860 0.397866 O\n0.476815 0.519797 0.158580 O\n0.476811 0.957038 0.158578 O\n0.334731 0.167380 0.398357 O\n0.520834 0.042098 0.657459 O\n0.958772 0.479393 0.659101 O\n0.836543 0.172231 0.400179 O\n0.002123 0.001076 0.193334 O\n0.002209 0.001110 0.694543 O\n0.665431 0.332731 0.897166 O\n0.037765 0.518897 0.154244 O\n0.836544 0.664344 0.400183 O\n0.520829 0.478757 0.657463 O\n0.169946 0.335178 0.898406 O\n",
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{
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"created_at": "2022-09-04T14:38:07.131549Z",
"updated_at": "2022-09-04T14:38:07.131579Z",
"structure_string": "Li4 Mn2 Fe2 P4 O16\n1.0\n0.000000 4.704613 -0.002980\n5.953619 0.000000 0.000000\n0.000000 -0.029162 -10.169849\nLi Mn Fe P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.516372 0.250000 0.226101 Mn\n0.483628 0.750000 0.773899 Mn\n0.983610 0.250000 0.723067 Fe\n0.016390 0.750000 0.276933 Fe\n0.077963 0.250000 0.414955 P\n0.411478 0.250000 0.899202 P\n0.588522 0.750000 0.100798 P\n0.922037 0.750000 0.585045 P\n0.214275 0.457928 0.342665 O\n0.246596 0.750000 0.587841 O\n0.261842 0.750000 0.104934 O\n0.267104 0.044260 0.828894 O\n0.267104 0.455741 0.828894 O\n0.295401 0.250000 0.041779 O\n0.704599 0.750000 0.958222 O\n0.785725 0.957928 0.657335 O\n0.732896 0.955741 0.171106 O\n0.738158 0.250000 0.895066 O\n0.753403 0.250000 0.412159 O\n0.785725 0.542072 0.657335 O\n0.214275 0.042072 0.342665 O\n0.791249 0.750000 0.443899 O\n0.732896 0.544260 0.171106 O\n0.208751 0.250000 0.556101 O\n",
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"formula_full": "Li4 Mn2 Fe2 P4 O16",
"formula_reduced": "Li2MnFe(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.880953695812808,
"spacegroup": 11
},
{
"id": "jvasp-12822",
"created_at": "2022-09-04T14:38:18.336588Z",
"updated_at": "2022-09-04T14:38:18.336604Z",
"structure_string": "Rb12 B4 S12\n1.0\n6.371607 0.000000 0.000000\n0.000000 9.834694 -2.377624\n0.000000 0.040689 13.062149\nRb B S\n12 4 12\ndirect\n0.061073 0.599850 0.700453 Rb\n0.561074 0.400149 0.799548 Rb\n0.938927 0.400149 0.299548 Rb\n0.438927 0.599850 0.200452 Rb\n0.221693 0.964981 0.641081 Rb\n0.721693 0.035019 0.858920 Rb\n0.778308 0.035019 0.358920 Rb\n0.278307 0.964981 0.141081 Rb\n0.848898 0.740135 0.007804 Rb\n0.348898 0.259864 0.492196 Rb\n0.151102 0.259864 0.992196 Rb\n0.651102 0.740135 0.507804 Rb\n0.879577 0.233547 0.627280 B\n0.379577 0.766453 0.872720 B\n0.120424 0.766453 0.372720 B\n0.620424 0.233547 0.127280 B\n0.155788 0.658925 0.466846 S\n0.214385 0.917208 0.881581 S\n0.714385 0.082792 0.618420 S\n0.785615 0.082792 0.118420 S\n0.285615 0.917208 0.381581 S\n0.573680 0.717110 0.765813 S\n0.073680 0.282890 0.734187 S\n0.426320 0.282890 0.234187 S\n0.926320 0.717110 0.265813 S\n0.344212 0.658925 0.966846 S\n0.655789 0.341075 0.033154 S\n0.844212 0.341075 0.533154 S\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "B-Rb-S",
"density": 2.946821579196259,
"density_atomic": 0.03418272077018548,
"volume": 819.127306695314,
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"formula_full": "Rb12 B4 S12",
"formula_reduced": "Rb3BS3",
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{
"id": "jvasp-30084",
"created_at": "2022-09-04T14:38:01.087327Z",
"updated_at": "2022-09-04T14:38:01.087351Z",
"structure_string": "Sn4 H4 C8 O12\n1.0\n5.426672 3.957825 -3.282686\n-5.426672 3.957825 3.282686\n0.090097 0.000000 8.269730\nSn H C O\n4 4 8 12\ndirect\n0.806613 0.193386 0.158124 Sn\n0.193386 0.806613 0.841876 Sn\n0.712529 0.712529 -0.000000 Sn\n0.287470 0.287470 -0.000000 Sn\n0.986774 0.221812 0.544314 H\n0.778187 0.013224 0.544314 H\n0.013225 0.778187 0.455687 H\n0.221812 0.986774 0.455687 H\n0.521960 0.292530 0.472680 C\n0.707469 0.478039 0.472680 C\n0.292530 0.521960 0.527321 C\n0.478039 0.707469 0.527321 C\n0.776259 0.408610 0.679048 C\n0.408610 0.776259 0.320952 C\n0.223740 0.591388 0.320952 C\n0.591389 0.223739 0.679048 C\n0.616998 0.383001 0.046478 O\n0.070160 0.527303 0.191398 O\n0.472696 0.929839 0.191398 O\n0.929839 0.472696 0.808602 O\n0.527303 0.070160 0.808602 O\n0.219047 0.364825 0.650159 O\n0.635174 0.780952 0.650159 O\n0.780953 0.635174 0.349841 O\n0.364825 0.219046 0.349841 O\n0.846044 0.153955 0.465501 O\n0.153956 0.846043 0.534500 O\n0.383001 0.616997 0.953523 O\n",
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],
"chemical_system": "C-H-O-Sn",
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"density_atomic": 0.078305765844029,
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"volume_molar": 7.6905457664446075,
"formula_full": "Sn4 H4 C8 O12",
"formula_reduced": "SnHC2O3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 12
}
]
}