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{
"id": "jvasp-96916",
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"structure_string": "Ca3 Hg33\n1.0\n9.935092 -0.000000 0.000000\n0.000000 9.935092 0.000000\n0.000000 0.000000 9.935092\nCa Hg\n3 33\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.657380 0.000000 0.657380 Hg\n0.342619 0.657380 0.000000 Hg\n0.000000 0.657380 0.657380 Hg\n0.500000 0.263515 0.263515 Hg\n0.500000 0.736485 0.263515 Hg\n0.500000 0.263515 0.736485 Hg\n0.736485 0.263515 0.500000 Hg\n0.342619 0.000000 0.657380 Hg\n0.736485 0.500000 0.263515 Hg\n0.263515 0.500000 0.263515 Hg\n0.736485 0.736485 0.500000 Hg\n0.263515 0.500000 0.736485 Hg\n0.736485 0.500000 0.736485 Hg\n0.263515 0.263515 0.500000 Hg\n0.657380 0.657380 0.000000 Hg\n0.657380 0.000000 0.342619 Hg\n0.263515 0.736485 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.152416 0.152416 0.152416 Hg\n0.152416 0.847584 0.152416 Hg\n0.152416 0.152416 0.847584 Hg\n0.847584 0.152416 0.152416 Hg\n0.847584 0.847584 0.152416 Hg\n0.342619 0.000000 0.342619 Hg\n0.152416 0.847584 0.847584 Hg\n0.847584 0.847584 0.847584 Hg\n0.000000 0.342619 0.342619 Hg\n0.000000 0.657380 0.342619 Hg\n0.000000 0.342619 0.657380 Hg\n0.342619 0.342619 0.000000 Hg\n0.657380 0.342619 0.000000 Hg\n0.847584 0.152416 0.847584 Hg\n0.500000 0.736485 0.736485 Hg\n",
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{
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"structure_string": "Ga12 Ir6\n1.0\n3.914350 -0.000000 0.000000\n-1.957175 6.583305 -0.000000\n0.000000 -0.000000 11.027391\nGa Ir\n12 6\ndirect\n0.442114 0.884225 0.605396 Ga\n0.178447 0.356893 0.018731 Ga\n0.821554 0.643106 0.981269 Ga\n0.958305 0.916608 0.250000 Ga\n0.765820 0.531639 0.250000 Ga\n0.234181 0.468361 0.750000 Ga\n0.041696 0.083392 0.750000 Ga\n0.821554 0.643106 0.518731 Ga\n0.442114 0.884225 0.894604 Ga\n0.557887 0.115774 0.105396 Ga\n0.557887 0.115774 0.394604 Ga\n0.178447 0.356893 0.481269 Ga\n0.146655 0.293310 0.250000 Ir\n0.639962 0.279923 0.621971 Ir\n0.360039 0.720076 0.378029 Ir\n0.360039 0.720076 0.121971 Ir\n0.639962 0.279923 0.878028 Ir\n0.853346 0.706689 0.750000 Ir\n",
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{
"id": "jvasp-96919",
"created_at": "2022-09-04T14:35:56.482031Z",
"updated_at": "2022-09-04T14:35:56.482062Z",
"structure_string": "Pr8 Mo4 C8\n1.0\n5.852603 -0.000000 0.000000\n-0.000000 5.852603 0.000000\n0.000000 0.000000 10.525005\nPr Mo C\n8 4 8\ndirect\n0.196360 0.196360 0.343800 Pr\n0.696360 0.303640 0.843800 Pr\n0.696360 0.303640 0.156201 Pr\n0.303640 0.696360 0.156201 Pr\n0.803640 0.803640 0.343800 Pr\n0.196360 0.196360 0.656201 Pr\n0.803640 0.803640 0.656201 Pr\n0.303640 0.696360 0.843800 Pr\n0.823857 0.823857 0.000000 Mo\n0.676143 0.323857 0.500000 Mo\n0.323857 0.676143 0.500000 Mo\n0.176143 0.176143 0.000000 Mo\n0.000000 0.000000 0.140786 C\n0.500000 0.500000 0.640786 C\n0.500000 0.500000 0.359215 C\n0.000000 0.000000 0.859215 C\n0.000000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n0.500000 0.000000 0.000000 C\n",
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{
"id": "jvasp-9692",
"created_at": "2022-09-04T14:36:51.326704Z",
"updated_at": "2022-09-04T14:36:51.326719Z",
"structure_string": "Ti2 Al4 O10\n1.0\n3.616516 0.000000 0.000000\n-1.808258 4.721353 -0.000000\n0.000000 0.000000 9.742954\nTi Al O\n2 4 10\ndirect\n0.184041 0.368082 0.750000 Ti\n0.815959 0.631918 0.250000 Ti\n0.140418 0.280835 0.443405 Al\n0.859582 0.719165 0.556595 Al\n0.140418 0.280835 0.056595 Al\n0.859582 0.719165 0.943405 Al\n0.312366 0.624733 0.566517 O\n0.687634 0.375266 0.433482 O\n0.687634 0.375266 0.066517 O\n0.312366 0.624733 0.933482 O\n0.044638 0.089275 0.617004 O\n0.955363 0.910724 0.382996 O\n0.764701 0.529402 0.750000 O\n0.235299 0.470598 0.250000 O\n0.044638 0.089275 0.882996 O\n0.955363 0.910724 0.117004 O\n",
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{
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"created_at": "2022-09-04T14:36:02.242650Z",
"updated_at": "2022-09-04T14:36:02.242664Z",
"structure_string": "Bi4 I12 O36\n1.0\n5.905852 0.000000 0.000000\n0.000000 8.816784 -1.099238\n0.000000 -0.010333 15.247373\nBi I O\n4 12 36\ndirect\n0.729569 0.957965 0.601503 Bi\n0.770430 0.457965 0.101503 Bi\n0.229569 0.542035 0.898497 Bi\n0.270431 0.042035 0.398497 Bi\n0.813125 0.777186 0.349556 I\n0.098322 0.383930 0.298692 I\n0.901678 0.616070 0.701308 I\n0.144835 0.163194 0.022818 I\n0.644835 0.336806 0.477182 I\n0.598322 0.116070 0.201308 I\n0.355165 0.663194 0.522818 I\n0.686874 0.277187 0.849556 I\n0.186874 0.222813 0.650443 I\n0.313125 0.722813 0.150443 I\n0.855165 0.836806 0.977182 I\n0.401678 0.883930 0.798692 I\n0.385973 0.068747 0.671484 O\n0.908958 0.087751 0.947212 O\n0.408958 0.412249 0.552788 O\n0.091042 0.912249 0.052788 O\n0.591042 0.587751 0.447212 O\n0.093037 0.357577 0.992287 O\n0.593036 0.142423 0.507713 O\n0.906963 0.642422 0.007713 O\n0.406963 0.857577 0.492287 O\n0.885973 0.431254 0.828515 O\n0.311202 0.085779 0.243416 O\n0.443562 0.353473 0.792555 O\n0.811201 0.414221 0.256584 O\n0.688798 0.914221 0.756584 O\n0.188798 0.585779 0.743415 O\n0.595016 0.949462 0.116726 O\n0.095016 0.550537 0.383274 O\n0.404983 0.050538 0.883274 O\n0.904983 0.449463 0.616726 O\n0.495933 0.263153 0.133529 O\n-0.004067 0.236847 0.366470 O\n0.504067 0.736847 0.866470 O\n0.614027 0.931253 0.328515 O\n0.004067 0.763153 0.633529 O\n0.472304 0.283613 0.376410 O\n0.027696 0.783613 0.876410 O\n0.527695 0.716386 0.623590 O\n0.919249 0.860129 0.458534 O\n0.419249 0.639870 0.041466 O\n0.080751 0.139871 0.541466 O\n0.580751 0.360130 0.958534 O\n0.056438 0.853473 0.292555 O\n0.556438 0.646527 0.207444 O\n0.943562 0.146527 0.707444 O\n0.972304 0.216386 0.123590 O\n0.114027 0.568746 0.171484 O\n",
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{
"id": "jvasp-96921",
"created_at": "2022-09-04T14:36:04.378763Z",
"updated_at": "2022-09-04T14:36:04.378786Z",
"structure_string": "La4 Se3 O4\n1.0\n4.111360 0.000000 0.000000\n-2.055680 6.598632 0.000000\n0.000000 0.000000 8.571609\nLa Se O\n4 3 4\ndirect\n0.685572 0.371145 0.762637 La\n0.685572 0.371145 0.237363 La\n0.016910 0.033820 0.500000 La\n0.000173 0.000346 0.000000 La\n0.357908 0.715817 0.351114 Se\n0.357908 0.715817 0.648886 Se\n0.312038 0.624077 0.000000 Se\n0.615855 0.231709 0.500000 O\n0.587614 0.175227 0.000000 O\n0.089619 0.179239 0.755949 O\n0.089619 0.179239 0.244051 O\n",
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{
"id": "jvasp-96922",
"created_at": "2022-09-04T14:36:09.206379Z",
"updated_at": "2022-09-04T14:36:09.206408Z",
"structure_string": "U10 Ge8\n1.0\n8.647291 0.000000 -0.000000\n-4.323646 7.488774 0.000000\n0.000000 0.000000 5.820486\nU Ge\n10 8\ndirect\n0.333332 0.666667 0.000000 U\n0.710576 0.000000 0.750000 U\n-0.000000 0.289424 0.250000 U\n-0.000001 0.710576 0.750000 U\n0.289424 0.289424 0.750000 U\n0.710575 0.710576 0.250000 U\n0.333332 0.666667 0.500000 U\n0.666667 0.333333 0.000000 U\n0.666667 0.333333 0.500000 U\n0.289424 0.000000 0.250000 U\n0.000000 0.000000 0.000000 Ge\n0.627235 0.000000 0.250000 Ge\n0.627234 0.627234 0.750000 Ge\n-0.000000 0.372765 0.750000 Ge\n-0.000000 0.627234 0.250000 Ge\n0.372765 0.372765 0.250000 Ge\n0.372765 0.000000 0.750000 Ge\n0.000000 0.000000 0.500000 Ge\n",
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{
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"created_at": "2022-09-04T14:36:13.077885Z",
"updated_at": "2022-09-04T14:36:13.077909Z",
"structure_string": "Rb8 Mn4 O16\n1.0\n6.016144 -0.000000 0.000000\n0.000000 7.988886 0.000000\n0.000000 0.000000 10.644667\nRb Mn O\n8 4 16\ndirect\n0.250000 0.482711 0.694164 Rb\n0.250000 0.982711 0.805836 Rb\n0.749999 0.017289 0.194164 Rb\n0.749999 0.517290 0.305836 Rb\n0.749999 0.834332 0.591135 Rb\n0.250000 0.165669 0.408865 Rb\n0.749999 0.334331 0.908865 Rb\n0.250000 0.665669 0.091135 Rb\n0.749999 0.764766 0.920735 Mn\n0.749999 0.264766 0.579265 Mn\n0.250000 0.235235 0.079265 Mn\n0.250000 0.735235 0.420735 Mn\n0.975000 0.688596 0.850803 O\n0.524999 0.688596 0.850803 O\n0.025000 0.311405 0.149197 O\n0.025000 0.811405 0.350803 O\n0.524999 0.188596 0.649198 O\n0.475000 0.311405 0.149197 O\n0.250000 0.528045 0.412169 O\n0.250000 0.798074 0.569849 O\n0.250000 0.028045 0.087831 O\n0.749999 0.971956 0.912170 O\n0.250000 0.298074 0.930151 O\n0.749999 0.701927 0.069849 O\n0.475000 0.811405 0.350803 O\n0.749999 0.201927 0.430151 O\n0.749999 0.471956 0.587831 O\n0.975000 0.188596 0.649198 O\n",
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"created_at": "2022-09-04T14:36:16.262879Z",
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"structure_string": "Na4 Ni2 H16 S4 O24\n1.0\n5.388453 0.000000 -0.915951\n0.000000 8.097132 0.000000\n-0.005379 0.000000 11.006291\nNa Ni H S O\n4 2 16 4 24\ndirect\n0.878946 0.924315 0.636495 Na\n0.121053 0.424315 0.863505 Na\n0.121053 0.075685 0.363505 Na\n0.878946 0.575685 0.136495 Na\n0.000000 0.000000 0.000000 Ni\n-0.000000 0.500000 0.500000 Ni\n0.769327 0.556741 0.679981 H\n0.769327 0.943259 0.179981 H\n0.230672 0.443259 0.320019 H\n0.215363 0.859425 0.842286 H\n0.784636 0.359425 0.657714 H\n0.784636 0.140575 0.157714 H\n0.674158 0.192487 0.862459 H\n0.325842 0.692487 0.637541 H\n0.230672 0.056741 0.820019 H\n0.674158 0.307513 0.362459 H\n0.325842 0.807513 0.137541 H\n0.235766 0.778096 0.510806 H\n0.764233 0.278096 0.989194 H\n0.215363 0.640575 0.342286 H\n0.764233 0.221904 0.489194 H\n0.235766 0.721904 0.010806 H\n0.619186 0.714383 0.863606 S\n0.380813 0.214384 0.636394 S\n0.380813 0.285616 0.136394 S\n0.619186 0.785616 0.363606 S\n0.353865 0.672469 0.870256 O\n0.637944 0.730368 0.729583 O\n0.362055 0.230368 0.770417 O\n0.362055 0.269632 0.270417 O\n0.637944 0.769632 0.229583 O\n0.785709 0.583684 0.920634 O\n0.214290 0.083684 0.579366 O\n0.214290 0.416316 0.079366 O\n0.785710 0.916316 0.420634 O\n0.673435 0.874983 0.927780 O\n0.326564 0.374983 0.572220 O\n0.173224 0.785324 0.076728 O\n0.826776 0.285324 0.423272 O\n0.826776 0.214676 0.923272 O\n0.173224 0.714676 0.576728 O\n0.117465 0.535625 0.334927 O\n0.882534 0.035625 0.165073 O\n0.882534 0.464375 0.665073 O\n0.117465 0.964375 0.834927 O\n0.353865 0.827530 0.370256 O\n0.326564 0.125017 0.072220 O\n0.646134 0.172469 0.629744 O\n0.673435 0.625017 0.427780 O\n0.646134 0.327531 0.129744 O\n",
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"created_at": "2022-09-04T14:36:18.426017Z",
"updated_at": "2022-09-04T14:36:18.426050Z",
"structure_string": "Fe14 S16\n1.0\n6.391153 0.000000 1.927387\n3.138334 5.627998 1.153506\n0.192440 0.255113 10.921997\nFe S\n14 16\ndirect\n0.897959 0.290683 0.030206 Fe\n0.302493 0.250000 0.250000 Fe\n0.697506 0.750000 0.750001 Fe\n0.497145 0.714756 0.999236 Fe\n0.502854 0.285243 0.000765 Fe\n0.288862 0.214757 0.499236 Fe\n0.325769 0.780070 0.269870 Fe\n0.711137 0.785243 0.500766 Fe\n0.674230 0.219930 0.730131 Fe\n0.124291 0.280069 0.769870 Fe\n0.281150 0.790683 0.530206 Fe\n0.102039 0.709317 0.969795 Fe\n0.718848 0.209317 0.469795 Fe\n0.875708 0.719930 0.230131 Fe\n0.448186 0.569621 0.848053 S\n0.575781 0.918339 0.128770 S\n0.122890 0.581661 0.371231 S\n0.634139 0.069621 0.348053 S\n0.551813 0.430379 0.151948 S\n0.365860 0.930379 0.651948 S\n0.109366 0.086276 0.388199 S\n0.094208 0.913562 0.118305 S\n0.890633 0.913724 0.611802 S\n0.916159 0.586275 0.888200 S\n0.373925 0.413561 0.618305 S\n0.905791 0.086438 0.881696 S\n0.626074 0.586439 0.381696 S\n0.877109 0.418339 0.628770 S\n0.083840 0.413724 0.111802 S\n0.424218 0.081661 0.871231 S\n",
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{
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"elements": [
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],
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"density_atomic": 0.10530398104127812,
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"formula_full": "Fe4 Co2 As4 H20 O28",
"formula_reduced": "Fe2CoAs2(H5O7)2",
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},
{
"id": "jvasp-96928",
"created_at": "2022-09-04T14:35:45.354151Z",
"updated_at": "2022-09-04T14:35:45.354174Z",
"structure_string": "Ce3 Ag4 Sn4\n1.0\n4.533947 -0.000021 -1.235423\n-0.828074 6.646760 -3.039431\n-0.012634 -0.004951 8.892632\nCe Ag Sn\n3 4 4\ndirect\n0.000000 0.500000 0.000000 Ce\n0.128919 0.129002 0.257839 Ce\n0.871083 0.870999 0.742162 Ce\n0.329904 0.525260 0.659874 Ag\n0.670099 0.474741 0.340126 Ag\n0.670247 0.865614 0.340412 Ag\n0.329755 0.134386 0.659589 Ag\n0.214465 0.714310 0.428866 Sn\n0.785538 0.285690 0.571135 Sn\n0.499967 0.197114 0.999883 Sn\n0.500035 0.802886 0.000118 Sn\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ag-Ce-Sn",
"density": 8.225825377101627,
"density_atomic": 0.041073638518395614,
"volume": 267.8116767053262,
"volume_molar": 14.661814675373522,
"formula_full": "Ce3 Ag4 Sn4",
"formula_reduced": "Ce3(AgSn)4",
"formula_anonymous": "A3B4C4",
"energy_above_hull": 0.7429493036363636,
"spacegroup": 71
}
]
}