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"results": [
{
"id": "jvasp-98108",
"created_at": "2022-09-04T14:36:02.150917Z",
"updated_at": "2022-09-04T14:36:02.150944Z",
"structure_string": "Rb2 Pr2 P6 H2 O20\n1.0\n6.835510 -0.006821 1.928812\n0.386454 7.367973 2.160738\n0.004015 0.011222 8.709748\nRb Pr P H O\n2 2 6 2 20\ndirect\n0.296887 0.303216 0.971959 Rb\n0.703113 0.696783 0.028041 Rb\n0.728551 0.633691 0.508658 Pr\n0.271449 0.366308 0.491342 Pr\n0.821856 0.298678 0.346198 P\n0.831685 0.227540 0.818437 P\n0.168315 0.772460 0.181564 P\n0.356882 0.964248 0.353510 P\n0.178144 0.701321 0.653802 P\n0.643119 0.035751 0.646491 P\n0.811589 0.186250 0.083338 H\n0.188411 0.813749 0.916662 H\n0.632557 0.421850 0.372298 O\n0.041743 0.640526 0.570818 O\n0.701803 0.394163 0.766786 O\n0.298197 0.605836 0.233214 O\n0.905994 0.288237 0.170918 O\n0.950290 0.749662 0.236271 O\n0.374739 0.166106 0.311513 O\n0.788279 0.064172 0.748582 O\n0.539002 0.843749 0.328904 O\n0.367443 0.578149 0.627703 O\n0.094006 0.711763 0.829082 O\n0.211721 0.935827 0.251418 O\n0.766766 0.091140 0.455624 O\n0.625261 0.833894 0.688488 O\n0.049710 0.250338 0.763729 O\n0.460998 0.156250 0.671096 O\n0.958257 0.359474 0.429182 O\n0.758324 0.133674 0.008200 O\n0.233234 0.908860 0.544376 O\n0.241675 0.866326 -0.008200 O\n",
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"elements": [
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"Pr",
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"density_atomic": 0.07298189185473979,
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{
"id": "jvasp-28885",
"created_at": "2022-09-04T14:37:55.071670Z",
"updated_at": "2022-09-04T14:37:55.071698Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.353495 -0.000000 0.000000\n-1.676748 2.904204 -0.000015\n0.000000 -0.000195 37.867049\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333355 0.666713 0.332132 Te\n0.333357 0.666715 0.231264 Te\n0.333313 0.666627 0.469734 Mo\n0.333310 0.666620 0.093942 W\n0.666687 0.333372 0.281780 W\n0.666683 0.333364 0.657518 W\n0.333353 0.666708 0.701425 Se\n0.666649 0.333296 0.425822 Se\n0.666649 0.333295 0.513675 Se\n0.333353 0.666707 0.613365 Se\n0.666642 0.333282 0.053889 S\n0.666645 0.333287 0.134201 S\n",
"nsites": 12,
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"elements": [
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"Mo",
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"Se",
"S"
],
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"density_atomic": 0.03253831071675886,
"volume": 368.79603567801075,
"volume_molar": 18.507846988191357,
"formula_full": "Te2 Mo1 W3 Se4 S2",
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"formula_anonymous": "AB2C2D3E4",
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},
{
"id": "jvasp-42166",
"created_at": "2022-09-04T14:37:55.321995Z",
"updated_at": "2022-09-04T14:37:55.322025Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.149024 -0.112854 -0.054432\n0.126917 5.969120 0.050397\n0.083040 1.602439 7.912070\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.915907 0.537662 0.147619 Li\n0.427133 0.032160 0.648048 Li\n0.572867 0.967840 0.351952 Li\n0.084092 0.462338 0.852382 Li\n0.906876 0.257814 0.502579 Mn\n0.093124 0.742187 0.497422 Mn\n0.423231 0.793312 0.014756 Fe\n0.576768 0.206689 0.985245 Fe\n0.590277 0.571159 0.670161 B\n0.928524 0.904432 0.827839 B\n0.071475 0.095569 0.172161 B\n0.409722 0.428842 0.329840 B\n0.060865 0.002920 0.682925 O\n0.950390 0.248669 0.044218 O\n0.939135 0.997081 0.317076 O\n0.336167 0.045176 0.160196 O\n0.554410 0.549316 0.196235 O\n0.518568 0.253052 0.448212 O\n0.146455 0.482541 0.342395 O\n0.853544 0.517459 0.657606 O\n0.481431 0.746949 0.551789 O\n0.445590 0.450685 0.803765 O\n0.663833 0.954825 0.839805 O\n0.049609 0.751332 0.955783 O\n",
"nsites": 24,
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"elements": [
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"B",
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],
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"density_atomic": 0.09880953693487618,
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{
"id": "jvasp-32877",
"created_at": "2022-09-04T14:37:55.833085Z",
"updated_at": "2022-09-04T14:37:55.833104Z",
"structure_string": "Ni4 H16 C8 S16 N8\n1.0\n7.032317 0.041532 0.000000\n0.006073 8.448827 0.000000\n0.000000 0.000000 12.732671\nNi H C S N\n4 16 8 16 8\ndirect\n0.861224 0.975495 0.873391 Ni\n0.638776 0.524505 0.373391 Ni\n0.138776 0.024505 0.126609 Ni\n0.361224 0.475495 0.626608 Ni\n0.514194 0.883351 0.853347 H\n0.309650 0.446884 0.912742 H\n0.014194 0.383351 0.646653 H\n0.190350 0.053116 0.412742 H\n0.682876 0.042878 0.487584 H\n0.866224 0.484305 0.736120 H\n0.633777 0.015695 0.236120 H\n0.182875 0.542879 0.012416 H\n0.809651 0.946884 0.587258 H\n0.985806 0.616649 0.353347 H\n0.485806 0.116649 0.146653 H\n0.817125 0.457122 0.987584 H\n0.690349 0.553116 0.087258 H\n0.317124 0.957122 0.512416 H\n0.133776 0.515695 0.263880 H\n0.366223 0.984306 0.763880 H\n0.604021 0.254125 0.261776 C\n0.191726 0.300869 0.025043 C\n0.395979 0.745875 0.738224 C\n0.808274 0.699131 0.974957 C\n0.691726 0.800869 0.474957 C\n0.104020 0.754126 0.238224 C\n0.308274 0.199131 0.525043 C\n0.895980 0.245874 0.761776 C\n0.282578 0.121500 0.985940 S\n0.782578 0.621500 0.514060 S\n0.506679 0.434498 0.228217 S\n0.051523 0.275922 0.133761 S\n0.448477 0.224078 0.633761 S\n0.493321 0.565502 0.771783 S\n0.993322 0.065503 0.728217 S\n0.948477 0.724078 0.866239 S\n0.258883 0.724588 0.627755 S\n0.217422 0.378500 0.485940 S\n0.717422 0.878500 0.014060 S\n0.006678 0.934498 0.271783 S\n0.741117 0.275412 0.372245 S\n0.241116 0.775413 0.127755 S\n0.758884 0.224587 0.872245 S\n0.551523 0.775922 0.366239 S\n0.575433 0.120564 0.210557 N\n0.225271 0.438012 0.978495 N\n0.075432 0.620565 0.289443 N\n0.924568 0.379435 0.710557 N\n0.274729 0.061988 0.478495 N\n0.424567 0.879436 0.789443 N\n0.725271 0.938012 0.521505 N\n0.774729 0.561988 0.021505 N\n",
"nsites": 52,
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"elements": [
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"S",
"N"
],
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"density": 2.133725281791461,
"density_atomic": 0.06873703786687813,
"volume": 756.5062681448032,
"volume_molar": 8.761129293442902,
"formula_full": "Ni4 H16 C8 S16 N8",
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},
{
"id": "jvasp-98559",
"created_at": "2022-09-04T14:35:53.076549Z",
"updated_at": "2022-09-04T14:35:53.076576Z",
"structure_string": "K4 Ni2 H24 C8 O28\n1.0\n6.628831 0.000000 0.000000\n0.000000 8.436481 -1.681406\n0.000000 0.004726 11.767578\nK Ni H C O\n4 2 24 8 28\ndirect\n0.660507 0.559785 0.877565 K\n0.160507 0.940216 0.622435 K\n0.839493 0.059785 0.377565 K\n0.339493 0.440215 0.122435 K\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.996243 0.286098 0.227891 H\n0.918087 0.825556 0.149819 H\n0.004553 0.679615 0.266947 H\n0.076399 0.600883 0.656684 H\n-0.004553 0.320385 0.733053 H\n0.785566 0.398234 0.614771 H\n0.915204 0.576427 0.149552 H\n0.503757 0.786099 0.727891 H\n0.496243 0.213902 0.272109 H\n0.418087 0.674444 0.350180 H\n0.495447 0.179615 0.766947 H\n0.081913 0.174444 0.850181 H\n0.504553 0.820385 0.233052 H\n0.581913 0.325556 0.649820 H\n0.423601 0.100882 0.156684 H\n0.415204 0.923573 0.350448 H\n0.584796 0.076427 0.649552 H\n0.214434 0.601766 0.385229 H\n0.714434 0.898234 0.114771 H\n0.576399 0.899118 0.843316 H\n0.084796 0.423573 0.850448 H\n0.285566 0.101767 0.885229 H\n0.923601 0.399118 0.343316 H\n0.003757 0.713902 0.772109 H\n0.690675 0.799361 0.543509 C\n0.671795 0.186450 0.957737 C\n0.190675 0.700639 0.956491 C\n0.828205 0.686449 0.457737 C\n0.171795 0.313551 0.542263 C\n0.309325 0.200639 0.456491 C\n0.328205 0.813551 0.042262 C\n0.809325 0.299361 0.043509 C\n0.482056 0.812165 0.812325 O\n0.232766 0.456483 0.571866 O\n0.515097 0.838473 0.318581 O\n0.012974 0.258965 0.579013 O\n0.517944 0.187836 0.187674 O\n0.767234 0.543517 0.428133 O\n0.267234 0.956483 0.071866 O\n0.243696 0.558581 0.924852 O\n0.487026 0.758965 0.079013 O\n0.732766 0.043517 0.928134 O\n0.145412 0.072076 0.862049 O\n0.854588 0.927925 0.137951 O\n0.028043 0.762077 0.925980 O\n0.971957 0.237923 0.074020 O\n0.987026 0.741035 0.420986 O\n0.015097 0.661527 0.181418 O\n0.756304 0.441419 0.075148 O\n0.354588 0.572075 0.362049 O\n0.256304 0.058581 0.424852 O\n0.645412 0.427925 0.637951 O\n0.743696 0.941419 0.575148 O\n0.512973 0.241035 0.920987 O\n0.484903 0.161527 0.681419 O\n0.982056 0.687836 0.687674 O\n0.528043 0.737924 0.574019 O\n0.471957 0.262077 0.425980 O\n0.984903 0.338473 0.818582 O\n0.017944 0.312164 0.312325 O\n",
"nsites": 66,
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],
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"density": 2.1245226431985786,
"density_atomic": 0.10028219001919961,
"volume": 658.142786743727,
"volume_molar": 6.005194699923313,
"formula_full": "K4 Ni2 H24 C8 O28",
"formula_reduced": "K2NiH12(C2O7)2",
"formula_anonymous": "AB2C4D12E14",
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},
{
"id": "jvasp-30304",
"created_at": "2022-09-04T14:37:56.840972Z",
"updated_at": "2022-09-04T14:37:56.840995Z",
"structure_string": "Li4 Dy2 P2 C2 O14\n1.0\n9.545472 0.000000 0.343865\n0.000000 6.593651 0.000000\n0.477684 0.000000 4.666770\nLi Dy P C O\n4 2 2 2 14\ndirect\n0.163051 0.997016 0.209214 Li\n0.163051 0.502984 0.209214 Li\n0.836949 0.497016 0.790785 Li\n0.836949 0.002984 0.790785 Li\n0.373804 0.750000 0.735575 Dy\n0.626196 0.250000 0.264424 Dy\n0.385506 0.250000 0.756337 P\n0.614494 0.750000 0.243662 P\n0.074695 0.750000 0.718488 C\n0.925305 0.250000 0.281511 C\n0.822983 0.250000 0.502246 O\n0.690682 0.940865 0.112930 O\n0.690682 0.559135 0.112930 O\n0.545479 0.250000 0.800374 O\n0.607802 0.750000 0.575834 O\n0.392198 0.250000 0.424165 O\n0.114650 0.750000 0.971092 O\n0.309318 0.440865 0.887069 O\n0.309318 0.059135 0.887069 O\n0.177017 0.750000 0.497753 O\n0.885350 0.250000 0.028907 O\n0.055050 0.250000 0.320432 O\n0.454521 0.750000 0.199625 O\n0.944950 0.750000 0.679567 O\n",
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],
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},
{
"id": "jvasp-40657",
"created_at": "2022-09-04T14:37:57.820130Z",
"updated_at": "2022-09-04T14:37:57.820159Z",
"structure_string": "Li4 Mn2 Nb3 Cr3 O16\n1.0\n5.953223 -0.030623 0.043563\n-3.003128 5.201626 -0.000072\n0.074191 0.042702 9.844913\nLi Mn Nb Cr O\n4 2 3 3 16\ndirect\n0.315249 0.657646 0.901668 Li\n0.038764 0.019386 0.000722 Li\n0.021885 0.010945 0.492056 Li\n0.671912 0.335966 0.385987 Li\n0.316726 0.658373 0.485479 Mn\n0.670830 0.335415 0.006383 Mn\n0.664896 0.832455 0.213347 Nb\n0.812503 0.654305 0.714788 Nb\n0.812503 0.158229 0.714783 Nb\n0.326511 0.163268 0.713011 Cr\n0.179782 0.837350 0.215625 Cr\n0.179785 0.342448 0.215626 Cr\n0.333351 0.166676 0.108438 O\n0.855962 0.691063 0.101625 O\n0.650056 0.325039 0.596010 O\n0.496621 0.021038 0.832304 O\n0.496612 0.475627 0.832299 O\n0.667233 0.833627 0.593681 O\n0.492134 0.518073 0.334610 O\n0.044046 0.522038 0.329900 O\n0.150485 0.313564 0.603604 O\n-0.004011 -0.001984 0.820947 O\n0.013519 0.006775 0.312679 O\n0.339898 0.669950 0.102031 O\n0.954170 0.477105 0.840390 O\n0.150487 0.836940 0.603604 O\n0.492129 0.974083 0.334612 O\n0.855958 0.164907 0.101628 O\n",
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],
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"density_atomic": 0.0921252221312466,
"volume": 303.93413825488176,
"volume_molar": 6.5369077226435675,
"formula_full": "Li4 Mn2 Nb3 Cr3 O16",
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{
"id": "jvasp-46838",
"created_at": "2022-09-04T14:37:58.155538Z",
"updated_at": "2022-09-04T14:37:58.155564Z",
"structure_string": "Na4 Y2 P2 C2 O14\n1.0\n0.000000 5.035295 0.014878\n6.970678 0.000000 0.000000\n0.000000 -0.132283 -9.401152\nNa Y P C O\n4 2 2 2 14\ndirect\n0.233183 0.488265 0.208812 Na\n0.233183 0.011735 0.208812 Na\n0.766818 0.511735 0.791188 Na\n0.766818 0.988266 0.791188 Na\n0.771019 0.750000 0.373819 Y\n0.228983 0.250000 0.626180 Y\n0.694528 0.250000 0.411954 P\n0.305473 0.750000 0.588046 P\n0.730312 0.750000 0.082074 C\n0.269689 0.250000 0.917926 C\n0.472772 0.250000 0.830675 O\n0.187288 0.932035 0.654804 O\n0.187288 0.567965 0.654804 O\n0.756197 0.250000 0.576665 O\n0.614212 0.750000 0.603211 O\n0.385789 0.250000 0.396788 O\n0.962722 0.750000 0.146788 O\n0.812713 0.432035 0.345195 O\n0.812713 0.067965 0.345195 O\n0.527230 0.750000 0.169325 O\n0.037279 0.250000 0.853211 O\n0.299846 0.250000 0.051117 O\n0.243805 0.750000 0.423334 O\n0.700155 0.750000 0.948883 O\n",
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"formula_full": "Na4 Y2 P2 C2 O14",
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},
{
"id": "jvasp-31826",
"created_at": "2022-09-04T14:37:59.102949Z",
"updated_at": "2022-09-04T14:37:59.102978Z",
"structure_string": "Cr1 Si1 H12 O6 F6\n1.0\n6.279703 -0.019343 -0.021728\n-0.670556 6.243828 -0.021728\n-0.670556 -0.744118 6.199366\nCr Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.499999 0.500000 0.500000 Si\n0.422603 0.192834 0.062127 H\n0.821592 0.324845 0.225159 H\n0.937871 0.577397 0.807166 H\n0.807165 0.937873 0.577396 H\n0.774840 0.178408 0.675155 H\n0.675154 0.774842 0.178407 H\n0.324844 0.225159 0.821593 H\n0.225158 0.821593 0.324845 H\n0.577395 0.807167 0.937873 H\n0.062127 0.422604 0.192834 H\n0.178407 0.675155 0.774841 H\n0.192833 0.062128 0.422604 H\n0.938510 0.314401 0.133441 O\n0.061489 0.685599 0.866559 O\n0.133440 0.938511 0.314400 O\n0.314400 0.133441 0.938511 O\n0.685599 0.866560 0.061489 O\n0.866558 0.061490 0.685599 O\n0.292775 0.328890 0.569410 F\n0.707223 0.671111 0.430590 F\n0.671109 0.430591 0.707224 F\n0.569409 0.292776 0.328890 F\n0.430590 0.707224 0.671110 F\n0.328889 0.569410 0.292776 F\n",
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