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{
"id": "jvasp-117015",
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"structure_string": "Na6 B4 P2 O10 F8\n1.0\n6.940446 0.000893 0.000000\n-3.695055 5.875063 0.000000\n-0.000000 -0.000000 9.012267\nNa B P O F\n6 4 2 10 8\ndirect\n0.185701 0.814298 -0.000000 Na\n0.185701 0.814298 0.500000 Na\n0.806593 0.193407 -0.000000 Na\n0.806593 0.193407 0.500000 Na\n0.485444 0.514555 -0.000000 Na\n0.485444 0.514555 0.500000 Na\n0.832423 0.619055 0.750000 B\n0.380945 0.167576 0.250000 B\n0.945520 0.917725 0.250000 B\n0.082274 0.054480 0.750000 B\n0.615143 0.856285 0.750000 P\n0.143714 0.384856 0.250000 P\n0.508082 0.860185 0.894403 O\n0.139814 0.491917 0.394403 O\n0.508082 0.860185 0.605597 O\n0.139814 0.491917 0.105597 O\n0.628467 0.632967 0.750000 O\n0.874986 0.065449 0.750000 O\n0.934550 0.125014 0.250000 O\n0.042326 0.830764 0.750000 O\n0.169234 0.957673 0.250000 O\n0.367032 0.371532 0.250000 O\n0.513686 0.184411 0.379049 F\n0.823352 0.786573 0.119942 F\n0.213426 0.176648 0.880058 F\n0.823352 0.786573 0.380058 F\n0.213426 0.176648 0.619943 F\n0.513686 0.184411 0.120951 F\n0.815588 0.486314 0.879049 F\n0.815588 0.486314 0.620951 F\n",
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{
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"structure_string": "Li4 V2 As2 C2 O14\n1.0\n5.009046 -0.015142 -0.000001\n0.542236 8.596705 0.000072\n0.000014 0.000047 6.525696\nLi V As C O\n4 2 2 2 14\ndirect\n0.219730 0.207444 0.510356 Li\n0.219730 0.207443 0.989638 Li\n0.780279 0.792564 0.489640 Li\n0.780280 0.792563 0.010365 Li\n0.204541 0.667744 0.250000 V\n0.795460 0.332254 0.750001 V\n0.713029 0.415818 0.250000 As\n0.286973 0.584182 0.750000 As\n0.724827 0.048566 0.750001 C\n0.275172 0.951435 0.249999 C\n0.827161 0.306528 0.455151 O\n0.827144 0.306525 0.044852 O\n0.630877 0.554089 0.749993 O\n0.369120 0.445908 0.250008 O\n0.834489 0.600109 0.249990 O\n0.165510 0.399889 0.750010 O\n0.687473 0.904726 0.749999 O\n0.526508 0.157285 0.749997 O\n0.037273 0.895716 0.249993 O\n0.962726 0.104282 0.750008 O\n0.172838 0.693471 0.544850 O\n0.312524 0.095273 0.250001 O\n0.473491 0.842715 0.250003 O\n0.172856 0.693473 0.955149 O\n",
"nsites": 24,
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"density_atomic": 0.08539148378295465,
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"formula_full": "Li4 V2 As2 C2 O14",
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{
"id": "jvasp-44539",
"created_at": "2022-09-04T14:38:30.631831Z",
"updated_at": "2022-09-04T14:38:30.631859Z",
"structure_string": "K6 Sr2 P2 C2 O14\n1.0\n0.000000 5.619550 0.006728\n7.454435 0.000000 0.000000\n0.000000 -0.154499 -10.034958\nK Sr P C O\n6 2 2 2 14\ndirect\n0.757888 0.250000 0.082032 K\n0.251902 0.002329 0.249026 K\n0.251902 0.497671 0.249026 K\n0.748098 0.502329 0.750974 K\n0.748098 0.997670 0.750974 K\n0.242111 0.750000 0.917968 K\n0.773753 0.750000 0.378155 Sr\n0.226247 0.250000 0.621845 Sr\n0.298496 0.750000 0.591085 P\n0.701504 0.250000 0.408915 P\n0.747874 0.750000 0.074303 C\n0.252126 0.250000 0.925697 C\n0.446632 0.250000 0.856408 O\n0.211160 0.919678 0.666604 O\n0.211160 0.580321 0.666604 O\n0.575848 0.750000 0.591127 O\n0.791918 0.250000 0.556819 O\n0.208082 0.750000 0.443181 O\n0.263106 0.250000 0.054900 O\n0.788840 0.419678 0.333396 O\n0.788840 0.080322 0.333396 O\n0.553368 0.750000 0.143592 O\n0.953603 0.750000 0.136164 O\n0.046397 0.250000 0.863836 O\n0.424152 0.250000 0.408873 O\n0.736894 0.750000 0.945100 O\n",
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{
"id": "jvasp-112378",
"created_at": "2022-09-04T14:38:40.518849Z",
"updated_at": "2022-09-04T14:38:40.518883Z",
"structure_string": "Ba3 La2 Ti2 Nb2 O15\n1.0\n5.709226 0.000000 0.000000\n-2.854613 4.944335 0.000000\n-0.000000 -0.000000 11.635147\nBa La Ti Nb O\n3 2 2 2 15\ndirect\n0.666667 0.333333 0.578321 Ba\n0.333334 0.666666 0.421679 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.213703 La\n0.333334 0.666666 0.786297 La\n0.666667 0.333333 0.902827 Ti\n0.333334 0.666666 0.097173 Ti\n0.000000 0.000000 0.308252 Nb\n0.000000 0.000000 0.691749 Nb\n0.500000 -0.000000 -0.000000 O\n0.169391 0.830609 0.192880 O\n0.169390 0.338780 0.192880 O\n0.661220 0.830609 0.192880 O\n0.830610 0.169390 0.807121 O\n0.830610 0.661219 0.807121 O\n0.827583 0.172418 0.381550 O\n0.172418 0.827581 0.618450 O\n0.172418 0.344836 0.618450 O\n0.655165 0.827581 0.618450 O\n0.500000 0.500000 -0.000000 O\n0.827583 0.655164 0.381550 O\n0.344836 0.172418 0.381550 O\n0.338781 0.169390 0.807121 O\n0.000000 0.500000 -0.000000 O\n",
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"density_atomic": 0.07307254675189837,
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"formula_full": "Ba3 La2 Ti2 Nb2 O15",
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{
"id": "jvasp-55806",
"created_at": "2022-09-04T14:38:33.979343Z",
"updated_at": "2022-09-04T14:38:33.979366Z",
"structure_string": "K2 Mn2 P2 H4 O10\n1.0\n4.861874 0.000000 0.000000\n0.000000 5.703418 0.000000\n0.000000 0.000000 8.317321\nK Mn P H O\n2 2 2 4 10\ndirect\n0.628104 0.500000 0.458423 K\n0.128105 0.000000 0.541577 K\n0.522970 0.500000 0.019992 Mn\n0.022970 0.000000 0.980008 Mn\n0.083397 0.500000 0.778574 P\n0.583397 0.000000 0.221426 P\n0.073178 0.361382 0.202152 H\n0.573177 0.138618 0.797848 H\n0.073178 0.638618 0.202152 H\n0.573177 0.861382 0.797848 H\n0.725027 0.781519 0.138394 O\n0.194448 0.500000 0.214205 O\n0.694448 0.000000 0.785795 O\n0.272435 0.000000 0.184868 O\n0.772435 0.500000 0.815132 O\n0.635233 0.000000 0.402433 O\n0.135233 0.500000 0.597567 O\n0.725027 0.218482 0.138394 O\n0.225027 0.281519 0.861606 O\n0.225027 0.718482 0.861606 O\n",
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"volume_molar": 6.9445366010157095,
"formula_full": "K2 Mn2 P2 H4 O10",
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{
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"created_at": "2022-09-04T14:38:34.387714Z",
"updated_at": "2022-09-04T14:38:34.387747Z",
"structure_string": "K6 Mo6 Se8 C6 N4\n1.0\n9.120568 0.045201 -2.396244\n-5.415364 7.338981 -2.396244\n-0.022681 -0.045201 9.430071\nK Mo Se C N\n6 6 8 6 4\ndirect\n0.871759 0.780881 0.652641 K\n0.128241 0.219119 0.347360 K\n0.780882 0.128241 0.909124 K\n0.219119 0.871759 0.090877 K\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.343073 0.554191 0.897264 Mo\n0.656927 0.445809 0.102737 Mo\n0.445810 0.343073 0.788882 Mo\n0.292319 0.292319 0.000000 Mo\n0.707681 0.707681 0.000001 Mo\n0.554191 0.656927 0.211119 Mo\n0.896342 0.789549 0.301990 Se\n0.210451 0.512440 0.106792 Se\n0.789549 0.487559 0.893209 Se\n0.405649 0.103659 0.893209 Se\n0.103659 0.210451 0.698011 Se\n0.594351 0.896341 0.106792 Se\n0.512441 0.405649 0.301990 Se\n0.607210 0.837529 0.444740 Se\n0.162471 0.607210 0.769680 C\n0.837530 0.392790 0.230321 C\n0.392790 0.162471 0.555261 C\n0.066115 0.066115 0.000000 C\n0.933885 0.933884 0.000001 C\n0.487560 0.594351 0.698011 C\n0.936813 0.366954 0.303768 N\n0.633047 0.936813 0.569861 N\n0.366954 0.063187 0.430141 N\n0.063187 0.633046 0.696233 N\n",
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{
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"created_at": "2022-09-04T14:38:40.930518Z",
"updated_at": "2022-09-04T14:38:40.930551Z",
"structure_string": "Nd2 Co2 Sb2 Pb2 O12\n1.0\n5.781385 0.000000 0.000000\n0.000000 4.644015 3.230815\n0.000000 0.047116 9.728293\nNd Co Sb Pb O\n2 2 2 2 12\ndirect\n0.807584 0.267683 0.247641 Nd\n0.192417 0.267683 0.747640 Nd\n0.738932 0.504163 0.497517 Co\n0.261069 0.504164 0.997517 Co\n0.740603 -0.000068 0.000742 Sb\n0.259398 -0.000068 0.500741 Sb\n0.726807 0.748062 0.747484 Pb\n0.273194 0.748061 0.247485 Pb\n0.019179 0.744224 0.041849 O\n0.980821 0.744225 0.541849 O\n0.778357 0.179246 0.752150 O\n0.221644 0.179245 0.252150 O\n0.735872 0.853137 0.246644 O\n0.553464 0.656717 0.049493 O\n0.962390 0.311486 0.963023 O\n0.037611 0.311485 0.463023 O\n0.548455 0.235359 0.453451 O\n0.446537 0.656717 0.549492 O\n0.264129 0.853138 0.746643 O\n0.451545 0.235359 0.953450 O\n",
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{
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"structure_string": "K1 Nb4 Ag1 P2 S20\n1.0\n6.862990 -0.085378 1.683178\n0.072566 7.130391 0.051369\n-0.046977 -0.004076 13.067677\nK Nb Ag P S\n1 4 1 2 20\ndirect\n0.575119 0.497952 0.418166 K\n0.003989 0.070075 0.894425 Nb\n0.994831 0.935452 0.105596 Nb\n0.003292 0.064548 0.605987 Nb\n0.996505 0.930385 0.396955 Nb\n0.506581 0.501605 0.996532 Ag\n0.789052 0.394866 0.774447 P\n0.207472 0.607340 0.222090 P\n0.452156 0.450371 0.190520 S\n0.958209 0.430937 0.882423 S\n0.034736 0.573017 0.116874 S\n0.282460 0.903913 0.480957 S\n0.232072 0.172286 0.434630 S\n0.715779 0.086009 0.523676 S\n0.544574 0.549798 0.803722 S\n0.768927 0.816763 0.567919 S\n0.221814 0.184380 0.008952 S\n0.287445 0.917840 0.951599 S\n0.869553 0.150209 0.268761 S\n0.132683 0.852165 0.735452 S\n0.953609 0.427357 0.621653 S\n0.711615 0.088034 0.049392 S\n0.260834 0.897147 0.217213 S\n0.738209 0.103266 0.783382 S\n0.737473 0.889593 0.283117 S\n0.260592 0.115215 0.716829 S\n0.776559 0.821597 0.991524 S\n0.052459 0.567667 0.376914 S\n",
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{
"id": "jvasp-117142",
"created_at": "2022-09-04T14:38:48.293278Z",
"updated_at": "2022-09-04T14:38:48.293296Z",
"structure_string": "Nd2 Co1 Te2 S2 O14\n1.0\n5.087883 0.098491 -1.562930\n-0.464358 7.156925 -3.561888\n0.021696 -0.143160 8.188522\nNd Co Te S O\n2 1 2 2 14\ndirect\n0.070142 0.251416 0.985621 Nd\n0.929858 0.748583 0.014378 Nd\n0.000000 0.000000 0.500000 Co\n0.500816 0.265895 0.647095 Te\n0.499184 0.734104 0.352904 Te\n0.751596 0.250290 0.262650 S\n0.248404 0.749709 0.737349 S\n0.724304 0.811722 0.254143 O\n0.275696 0.188277 0.745856 O\n0.262000 0.561748 0.116059 O\n0.737999 0.438252 0.883941 O\n0.186454 0.918185 0.905242 O\n0.813546 0.081814 0.094758 O\n0.127132 0.765790 0.558175 O\n0.464143 0.263624 0.234499 O\n0.741171 0.069490 0.656043 O\n0.872868 0.234210 0.441824 O\n0.135469 0.584841 0.734291 O\n0.864531 0.415158 0.265708 O\n0.535857 0.736375 0.765501 O\n0.258829 0.930509 0.343956 O\n",
"nsites": 21,
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"elements": [
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"density_atomic": 0.07092562525551382,
"volume": 296.0848060816699,
"volume_molar": 8.49078275771962,
"formula_full": "Nd2 Co1 Te2 S2 O14",
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{
"id": "jvasp-112651",
"created_at": "2022-09-04T14:38:43.068332Z",
"updated_at": "2022-09-04T14:38:43.068354Z",
"structure_string": "Rb1 Ba3 Ga5 Se10 Cl2\n1.0\n7.843422 0.032790 -3.741626\n-1.846536 7.668806 -3.814266\n0.069311 -0.009561 9.957348\nRb Ba Ga Se Cl\n1 3 5 10 2\ndirect\n0.489089 0.353154 0.229889 Rb\n0.748483 0.874474 0.230277 Ba\n0.119556 0.508933 0.773511 Ba\n0.637312 0.236647 0.770061 Ba\n0.006897 0.002218 0.001125 Ga\n0.071103 0.474519 0.337635 Ga\n0.257759 0.852709 0.320859 Ga\n0.145177 0.935491 0.670294 Ga\n0.527747 0.735222 0.664808 Ga\n0.443387 0.953526 0.858097 Se\n0.045579 0.576068 0.139657 Se\n0.807733 0.716454 0.855468 Se\n0.042330 0.144887 0.851196 Se\n0.289440 0.936358 0.131079 Se\n0.167835 0.075379 0.511766 Se\n0.550811 0.823093 0.470438 Se\n0.931739 0.658583 0.496444 Se\n0.346778 0.447833 0.529011 Se\n0.865321 0.192778 0.153377 Se\n0.500311 0.507524 0.992881 Cl\n0.755605 0.244156 0.512123 Cl\n",
"nsites": 21,
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"elements": [
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],
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"volume_molar": 17.239445968060046,
"formula_full": "Rb1 Ba3 Ga5 Se10 Cl2",
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{
"id": "jvasp-119509",
"created_at": "2022-09-04T14:38:34.508645Z",
"updated_at": "2022-09-04T14:38:34.508675Z",
"structure_string": "Ba2 Cu1 Ag3 Sn2 S8\n1.0\n6.341872 -0.054008 1.089640\n2.205048 5.945294 1.049271\n-0.096324 -0.097562 10.610822\nBa Cu Ag Sn S\n2 1 3 2 8\ndirect\n0.995027 0.000600 0.001222 Ba\n0.506167 0.501041 0.497758 Ba\n0.923149 0.884201 0.414841 Cu\n0.583558 0.593004 0.093141 Ag\n0.092263 0.092918 0.587596 Ag\n0.403874 0.406747 0.906456 Ag\n0.756593 0.750540 0.746893 Sn\n0.241245 0.253619 0.252103 Sn\n0.756987 0.368776 0.765731 S\n0.224231 0.874800 0.276821 S\n0.537283 0.927703 0.936528 S\n0.040627 0.441138 0.440622 S\n0.626240 0.241596 0.234936 S\n0.139805 0.746636 0.733830 S\n0.065859 0.460504 0.062685 S\n0.607099 0.956174 0.548833 S\n",
"nsites": 16,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ag-Ba-Cu-S-Sn",
"density": 4.769501724735845,
"density_atomic": 0.03976326361564373,
"volume": 402.3814582891846,
"volume_molar": 15.144986131447114,
"formula_full": "Ba2 Cu1 Ag3 Sn2 S8",
"formula_reduced": "Ba2CuAg3(SnS4)2",
"formula_anonymous": "AB2C2D3E8",
"energy_above_hull": 1.0583785981250002,
"spacegroup": 1
},
{
"id": "jvasp-111741",
"created_at": "2022-09-04T14:38:40.871338Z",
"updated_at": "2022-09-04T14:38:40.871366Z",
"structure_string": "La1 Ta2 Cu1 Br1 O7\n1.0\n3.917052 0.000000 -0.000000\n0.000000 3.917052 -0.000000\n0.000000 0.000000 11.774711\nLa Ta Cu Br O\n1 2 1 1 7\ndirect\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.190586 Ta\n0.000000 0.000000 0.809414 Ta\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Br\n0.000000 0.500000 0.154215 O\n0.000000 0.500000 0.845785 O\n0.500000 0.000000 0.154215 O\n0.500000 0.000000 0.845785 O\n0.000000 0.000000 0.343570 O\n0.000000 0.000000 0.656429 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Br-Cu-La-O-Ta",
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"density_atomic": 0.06642205617063794,
"volume": 180.66288055238846,
"volume_molar": 9.066477473279582,
"formula_full": "La1 Ta2 Cu1 Br1 O7",
"formula_reduced": "LaTa2CuBrO7",
"formula_anonymous": "ABCD2E7",
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"spacegroup": 123
}
]
}