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{
"id": "jvasp-28545",
"created_at": "2022-09-04T14:37:46.566065Z",
"updated_at": "2022-09-04T14:37:46.566089Z",
"structure_string": "Mo1 W2 Se2 S4\n1.0\n3.237703 0.000000 0.000000\n-1.618852 2.800653 -0.134836\n0.000000 -0.960429 19.168473\nMo W Se S\n1 2 2 4\ndirect\n0.222948 0.445895 0.017132 Mo\n0.445002 0.890004 0.681176 W\n0.665350 0.330701 0.342625 W\n0.748186 0.496371 0.591310 Se\n0.808484 0.616966 0.771018 Se\n0.359440 0.718880 0.424324 S\n0.529022 0.058045 0.935901 S\n0.583562 0.167125 0.098403 S\n0.304603 0.609205 0.260950 S\n",
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{
"id": "jvasp-25656",
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"structure_string": "Pb4 S2 O8 F4\n1.0\n4.452692 0.000000 0.000000\n-2.226347 6.854102 -2.177564\n-0.000000 -0.059901 8.663834\nPb S O F\n4 2 8 4\ndirect\n0.639989 0.308981 0.075897 Pb\n0.360010 0.691019 0.924103 Pb\n0.331008 0.691019 0.424103 Pb\n0.668991 0.308981 0.575897 Pb\n0.043940 0.000000 0.250000 S\n0.956060 0.000000 0.750000 S\n0.245234 0.007859 0.391799 O\n0.237374 0.992141 0.108201 O\n0.948863 0.179799 0.289987 O\n0.769063 0.820201 0.210013 O\n0.762625 0.007859 0.891798 O\n0.754765 0.992141 0.608201 O\n0.230936 0.179799 0.789987 O\n0.051136 0.820201 0.710013 O\n0.217124 0.492315 0.121338 F\n0.782875 0.507685 0.878662 F\n0.275190 0.492315 0.621338 F\n0.724809 0.507685 0.378662 F\n",
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{
"id": "jvasp-51718",
"created_at": "2022-09-04T14:38:12.805750Z",
"updated_at": "2022-09-04T14:38:12.805783Z",
"structure_string": "Sr2 H8 Cl4 O4\n1.0\n5.712369 3.200961 -1.671677\n-5.712369 3.200961 1.671677\n-0.141990 0.000000 6.632265\nSr H Cl O\n2 8 4 4\ndirect\n0.736960 0.736960 0.750001 Sr\n0.263040 0.263040 0.250000 Sr\n0.742692 0.360405 0.571435 H\n0.257308 0.639595 0.428566 H\n0.639595 0.257308 0.071434 H\n0.360405 0.742692 0.928566 H\n0.576063 0.819269 0.116626 H\n0.180730 0.423937 0.616627 H\n0.423937 0.180730 0.883375 H\n0.819269 0.576063 0.383374 H\n0.054267 0.763199 0.163505 Cl\n0.763199 0.054267 0.336496 Cl\n0.945733 0.236800 0.836496 Cl\n0.236800 0.945733 0.663505 Cl\n0.472669 0.693748 0.021563 O\n0.527330 0.306252 0.978438 O\n0.306252 0.527330 0.521563 O\n0.693748 0.472669 0.478438 O\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.07468157784875015,
"volume": 241.02329541637076,
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"formula_full": "Sr2 H8 Cl4 O4",
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},
{
"id": "jvasp-46172",
"created_at": "2022-09-04T14:38:08.700537Z",
"updated_at": "2022-09-04T14:38:08.700560Z",
"structure_string": "Sr4 Li4 Ni2 O8\n1.0\n5.346437 0.002674 -0.041830\n-0.769044 5.436157 0.000131\n-0.997971 -2.444380 7.917359\nSr Li Ni O\n4 4 2 8\ndirect\n0.272653 0.782010 0.023117 Sr\n0.832710 0.845788 0.305236 Sr\n0.167291 0.154212 0.694764 Sr\n0.727349 0.217989 0.976883 Sr\n0.801478 0.377704 0.454426 Li\n0.413425 0.117257 0.412054 Li\n0.586576 0.882743 0.587946 Li\n0.198523 0.622296 0.545574 Li\n0.708839 0.608353 0.756125 Ni\n0.291162 0.391647 0.243875 Ni\n0.576496 0.189207 0.239301 O\n0.212267 0.297572 0.997894 O\n0.126665 0.269928 0.423860 O\n0.323850 0.757678 0.360925 O\n0.676152 0.242322 0.639075 O\n0.873337 0.730072 0.576140 O\n0.787735 0.702428 0.002106 O\n0.423506 0.810793 0.760699 O\n",
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],
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"density_atomic": 0.07832110530608075,
"volume": 229.82310999896606,
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"formula_full": "Sr4 Li4 Ni2 O8",
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{
"id": "jvasp-46777",
"created_at": "2022-09-04T14:38:08.906937Z",
"updated_at": "2022-09-04T14:38:08.906947Z",
"structure_string": "Li8 Mn2 O4 F4\n1.0\n0.000000 5.974332 0.059100\n4.932059 0.000000 0.000000\n0.000000 -1.122285 -6.010755\nLi Mn O F\n8 2 4 4\ndirect\n0.166667 0.475999 0.920647 Li\n0.391894 0.992187 0.795473 Li\n0.608107 0.492187 0.704528 Li\n0.833335 0.975999 0.579355 Li\n0.166666 0.024001 0.420646 Li\n0.391894 0.507814 0.295473 Li\n0.608106 0.007814 0.204527 Li\n0.833334 0.524001 0.079354 Li\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.880372 0.691394 0.803861 O\n0.119629 0.191394 0.696140 O\n0.880371 0.808606 0.303861 O\n0.119629 0.308606 0.196140 O\n0.613972 0.241359 0.951178 F\n0.386029 0.741359 0.548823 F\n0.613972 0.258641 0.451177 F\n0.386029 0.758641 0.048823 F\n",
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"formula_full": "Li8 Mn2 O4 F4",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-122105",
"created_at": "2022-09-04T14:38:54.919835Z",
"updated_at": "2022-09-04T14:38:54.919851Z",
"structure_string": "Rb4 Mo2 O4 F8\n1.0\n7.654376 0.019840 0.000000\n-5.340053 5.483950 0.000000\n-0.000000 -0.000000 7.070162\nRb Mo O F\n4 2 4 8\ndirect\n0.773750 0.226250 0.498033 Rb\n0.226251 0.773750 0.998033 Rb\n0.545926 0.454074 0.005738 Rb\n0.454075 0.545926 0.505738 Rb\n0.883638 0.116362 0.982921 Mo\n0.116363 0.883638 0.482922 Mo\n0.344927 0.105050 0.329041 O\n0.655074 0.894950 0.829040 O\n0.894951 0.655073 0.329041 O\n0.105050 0.344927 0.829040 O\n0.981691 0.018309 0.523740 F\n0.745870 0.254131 0.026989 F\n0.254131 0.745869 0.526989 F\n0.105876 0.344553 0.205249 F\n0.894125 0.655447 0.705249 F\n0.344553 0.105876 0.705249 F\n0.655448 0.894124 0.205249 F\n0.018309 0.981691 0.023740 F\n",
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],
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"density": 4.184369897392364,
"density_atomic": 0.06049856828552694,
"volume": 297.52770206144095,
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"formula_full": "Rb4 Mo2 O4 F8",
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"formula_anonymous": "AB2C2D4",
"energy_above_hull": null,
"spacegroup": 36
},
{
"id": "jvasp-110908",
"created_at": "2022-09-04T14:38:43.261131Z",
"updated_at": "2022-09-04T14:38:43.261148Z",
"structure_string": "K2 Ce1 Cu2 S4\n1.0\n7.074150 0.012441 2.457444\n5.956528 3.816218 2.457444\n0.010244 0.003010 7.495934\nK Ce Cu S\n2 1 2 4\ndirect\n0.864231 0.864232 0.560358 K\n0.135768 0.135769 0.439641 K\n0.000000 0.000000 0.000000 Ce\n0.680193 0.680193 0.012900 Cu\n0.319807 0.319807 0.987099 Cu\n0.798104 0.798105 0.177361 S\n0.201895 0.201896 0.822637 S\n0.521619 0.521620 0.239533 S\n0.478380 0.478381 0.760466 S\n",
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],
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"formula_full": "K2 Ce1 Cu2 S4",
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},
{
"id": "jvasp-104001",
"created_at": "2022-09-04T14:36:52.150381Z",
"updated_at": "2022-09-04T14:36:52.150399Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.736221 0.019561 0.942737\n1.888046 5.348108 2.217512\n0.256653 -0.040552 6.765463\nSn H C F\n2 8 4 4\ndirect\n0.601989 0.546911 0.517667 Sn\n0.835081 0.018134 0.018330 Sn\n0.043858 0.267236 0.158606 H\n0.393164 0.297876 0.377354 H\n0.729920 0.095575 0.496895 H\n0.707094 0.469500 0.039068 H\n0.486335 0.880887 0.721830 H\n0.222660 0.582527 0.991710 H\n0.950739 0.684184 0.814143 H\n0.214415 0.982545 0.544258 H\n0.630740 0.271804 0.375973 C\n0.806291 0.293283 0.159991 C\n0.326809 0.825622 0.674899 C\n0.110262 0.739451 0.861071 C\n0.482418 0.860694 0.180153 F\n0.954604 0.704387 0.355769 F\n0.959937 0.332110 0.704281 F\n0.477196 0.233000 0.831657 F\n",
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{
"id": "jvasp-104002",
"created_at": "2022-09-04T14:36:51.255872Z",
"updated_at": "2022-09-04T14:36:51.255887Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.301360 0.113928 0.526829\n1.627895 5.544948 1.589978\n-0.090953 -0.138611 7.186864\nSn H C F\n2 8 4 4\ndirect\n0.577490 0.622511 0.459462 Sn\n0.077490 0.122512 0.959462 Sn\n0.168221 0.462753 0.115120 H\n0.536285 0.327916 0.255191 H\n0.904442 0.205187 0.377837 H\n0.798447 0.585980 0.991927 H\n0.668222 0.962754 0.615120 H\n0.404443 0.705187 0.877836 H\n0.036283 0.827916 0.755190 H\n0.298445 0.085982 0.491926 H\n0.758113 0.364730 0.278771 C\n0.942646 0.429856 0.094220 C\n0.442649 0.929855 0.594219 C\n0.258115 0.864731 0.778771 C\n0.192203 0.856288 0.217849 F\n0.132342 0.542930 0.531197 F\n0.692202 0.356288 0.717849 F\n0.632341 0.042930 0.031197 F\n",
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{
"id": "jvasp-28455",
"created_at": "2022-09-04T14:36:47.825440Z",
"updated_at": "2022-09-04T14:36:47.825463Z",
"structure_string": "Te2 Mo1 W2 Se4\n1.0\n3.401680 0.000000 -0.000000\n-1.700840 2.945929 -0.000000\n-0.000000 -0.000000 29.644711\nTe Mo W Se\n2 1 2 4\ndirect\n0.333113 0.666228 0.410275 Te\n0.333113 0.666228 0.283690 Te\n0.666449 0.332898 0.346982 Mo\n0.333432 0.666863 0.113405 W\n0.333432 0.666863 0.580560 W\n0.666761 0.333523 0.057602 Se\n0.666770 0.333539 0.524658 Se\n0.666770 0.333539 0.169307 Se\n0.666761 0.333523 0.636362 Se\n",
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],
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{
"id": "jvasp-98574",
"created_at": "2022-09-04T14:36:06.815361Z",
"updated_at": "2022-09-04T14:36:06.815391Z",
"structure_string": "Ba4 H8 C8 O16\n1.0\n6.359811 0.000000 0.000000\n0.000000 6.638695 0.000000\n0.000000 0.000000 10.951828\nBa H C O\n4 8 8 16\ndirect\n0.441882 0.672938 0.125921 Ba\n0.558117 0.172938 0.374080 Ba\n0.058118 0.327061 0.625921 Ba\n0.941882 0.827061 0.874080 Ba\n0.221034 0.213741 0.043309 H\n0.451025 0.986619 0.783766 H\n0.548975 0.486619 0.716235 H\n0.778966 0.713740 0.456691 H\n0.278966 0.786259 0.543309 H\n0.951025 0.513380 0.216234 H\n0.721034 0.286259 0.956691 H\n0.048975 0.013380 0.283766 H\n-0.033756 -0.078974 0.214580 C\n0.847681 0.801242 0.533079 C\n0.466244 0.578973 0.785421 C\n0.533756 0.078974 0.714580 C\n0.347681 0.698757 0.466921 C\n0.152319 0.301243 0.966921 C\n0.033756 0.421026 0.285421 C\n0.652319 0.198757 0.033079 C\n0.567546 0.622570 0.882600 O\n0.388875 0.515163 0.486620 O\n0.280732 0.633716 0.760812 O\n0.432454 0.122570 0.617400 O\n0.380167 0.793333 0.367135 O\n0.111125 0.484836 0.986620 O\n0.780732 0.866283 0.239188 O\n0.219268 0.366283 0.260812 O\n0.619833 0.293333 0.132865 O\n0.888875 -0.015163 0.513381 O\n0.067546 0.877429 0.117400 O\n0.119833 0.206666 0.867135 O\n0.932453 0.377429 0.382600 O\n0.611124 0.015163 0.013381 O\n0.880167 0.706666 0.632865 O\n0.719268 0.133716 0.739188 O\n",
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"formula_full": "Ba4 H8 C8 O16",
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{
"id": "jvasp-90166",
"created_at": "2022-09-04T14:36:06.725688Z",
"updated_at": "2022-09-04T14:36:06.725718Z",
"structure_string": "Ca1 U2 P2 O4\n1.0\n5.627217 -0.000000 -0.000000\n-0.000000 5.627217 -0.000000\n-2.813608 -2.813608 7.408712\nCa U P O\n1 2 2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.727470 0.727470 0.454938 U\n0.272530 0.272530 0.545062 U\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.603299 0.603299 0.206597 O\n0.396701 0.396701 0.793402 O\n0.856431 0.856431 0.712861 O\n0.143569 0.143569 0.287139 O\n",
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}
]
}