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{
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{
"id": "jvasp-87203",
"created_at": "2022-09-04T14:36:08.256363Z",
"updated_at": "2022-09-04T14:36:08.256397Z",
"structure_string": "Sb16 Mo8 Se8\n1.0\n6.606681 0.000000 0.000000\n0.000000 6.598154 -0.493385\n0.000000 0.007967 18.654417\nSb Mo Se\n16 8 8\ndirect\n0.624724 0.923830 0.924830 Sb\n0.375276 0.076170 0.075170 Sb\n0.875276 0.923830 0.424830 Sb\n0.124913 0.923957 0.925103 Sb\n0.624913 0.076043 0.574897 Sb\n0.875087 0.076043 0.074897 Sb\n0.375087 0.923957 0.425103 Sb\n0.649801 0.795724 0.772393 Sb\n0.149801 0.204276 0.727607 Sb\n0.350199 0.204276 0.227607 Sb\n0.850199 0.795723 0.272393 Sb\n0.099731 0.795980 0.772615 Sb\n0.599731 0.204021 0.727385 Sb\n0.900269 0.204020 0.227385 Sb\n0.400269 0.795979 0.272615 Sb\n0.124724 0.076170 0.575170 Sb\n0.874673 0.672459 0.005750 Mo\n0.125326 0.327541 0.994251 Mo\n0.625326 0.672459 0.505750 Mo\n0.624494 0.327796 0.994357 Mo\n0.124494 0.672204 0.505643 Mo\n0.375505 0.672203 0.005643 Mo\n0.875505 0.327796 0.494357 Mo\n0.374674 0.327541 0.494251 Mo\n0.874824 0.410574 0.899452 Se\n0.374824 0.589426 0.600548 Se\n0.125176 0.589426 0.100548 Se\n0.625176 0.410574 0.399452 Se\n0.624987 0.588737 0.100682 Se\n0.124987 0.411262 0.399318 Se\n0.375013 0.411262 0.899318 Se\n0.875012 0.588738 0.600682 Se\n",
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{
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"structure_string": "Li1 Si3\n1.0\n3.496964 -0.025153 -3.373746\n-0.648118 3.436471 -3.373746\n0.021006 0.025153 4.859061\nLi Si\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.499999 Si\n0.250000 0.750000 0.499999 Si\n0.499999 0.500000 -0.000001 Si\n",
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},
{
"id": "jvasp-112888",
"created_at": "2022-09-04T14:38:43.275936Z",
"updated_at": "2022-09-04T14:38:43.275957Z",
"structure_string": "Pb4 C4 O12\n1.0\n8.545417 -0.000000 0.000000\n0.000000 5.223941 0.003301\n-0.000000 -0.004180 6.081245\nPb C O\n4 4 12\ndirect\n0.416990 0.250036 0.244485 Pb\n0.916990 0.749963 0.255514 Pb\n0.583010 0.749963 0.755514 Pb\n0.083010 0.250036 0.744485 Pb\n0.762158 0.249976 0.090000 C\n0.262158 0.750024 0.409999 C\n0.237842 0.750024 0.909999 C\n0.737842 0.249976 0.590000 C\n0.185630 0.965620 0.408344 O\n0.685630 0.034380 0.091655 O\n0.814386 0.465566 0.591706 O\n0.314386 0.534434 0.908292 O\n0.185615 0.534434 0.408293 O\n0.414207 0.750006 0.399352 O\n0.585794 0.249994 0.600647 O\n0.085794 0.750006 0.899352 O\n0.314370 0.965620 0.908344 O\n0.914207 0.249994 0.100647 O\n0.685615 0.465566 0.091707 O\n0.814371 0.034380 0.591655 O\n",
"nsites": 20,
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],
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"density": 6.53786269072812,
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"volume": 271.47148135887005,
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"formula_full": "Pb4 C4 O12",
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"spacegroup": 62
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{
"id": "jvasp-75593",
"created_at": "2022-09-04T14:35:57.582865Z",
"updated_at": "2022-09-04T14:35:57.582885Z",
"structure_string": "As1 P2 Pd1\n1.0\n-0.000000 3.188364 3.188364\n3.188364 -0.000000 3.188364\n3.188364 3.188364 0.000000\nAs P Pd\n1 2 1\ndirect\n0.499999 0.499999 0.499999 As\n0.000000 0.000000 0.000000 P\n0.749999 0.749999 0.749999 P\n0.250000 0.250000 0.250000 Pd\n",
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{
"id": "jvasp-95498",
"created_at": "2022-09-04T14:36:04.320705Z",
"updated_at": "2022-09-04T14:36:04.320734Z",
"structure_string": "Ba4 V2 P4 O18\n1.0\n5.501643 0.000000 0.000000\n-2.750822 8.309819 -3.058921\n0.000000 -0.033364 9.495075\nBa V P O\n4 2 4 18\ndirect\n0.709515 0.324322 0.576674 Ba\n0.346775 0.675674 0.923321 Ba\n0.671100 0.324326 0.076679 Ba\n0.385193 0.675679 0.423326 Ba\n0.963660 0.000000 0.000000 V\n0.092695 0.000000 0.500000 V\n0.190314 0.261454 0.324812 P\n0.865993 0.738539 0.175185 P\n0.127454 0.261461 0.824815 P\n0.928860 0.738546 0.675188 P\n0.145387 0.208297 0.466267 O\n0.080865 0.617898 0.647825 O\n0.462967 0.382103 0.352175 O\n0.407923 0.338659 0.808248 O\n0.937092 0.791704 0.533732 O\n0.184203 0.110360 0.185499 O\n0.662416 0.000000 0.000000 O\n0.982521 0.110354 0.685501 O\n0.119266 0.208300 0.966266 O\n0.648379 0.661397 0.691761 O\n0.872167 0.889646 0.314499 O\n0.069264 0.661342 0.191751 O\n0.393943 0.000000 0.500000 O\n0.910966 0.791701 0.033734 O\n0.975385 0.382074 0.852171 O\n0.073844 0.889641 0.814501 O\n0.986982 0.338604 0.308239 O\n0.593312 0.617926 0.147829 O\n",
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"P",
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"volume": 433.5311012941398,
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"formula_full": "Ba4 V2 P4 O18",
"formula_reduced": "Ba2VP2O9",
"formula_anonymous": "AB2C2D9",
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"spacegroup": 15
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{
"id": "jvasp-66652",
"created_at": "2022-09-04T14:36:05.947027Z",
"updated_at": "2022-09-04T14:36:05.947047Z",
"structure_string": "Ba1 Sb1 Mo1\n1.0\n-0.000000 3.881152 3.881152\n3.881152 0.000000 3.881152\n3.881152 3.881152 0.000000\nBa Sb Mo\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 3,
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"density_atomic": 0.025657202636486482,
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"formula_full": "Ba1 Sb1 Mo1",
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"spacegroup": 216
},
{
"id": "jvasp-93707",
"created_at": "2022-09-04T14:36:21.970985Z",
"updated_at": "2022-09-04T14:36:21.971004Z",
"structure_string": "Sc2 Co4\n1.0\n-3.413606 -3.413606 0.000000\n-3.413606 0.000000 -3.413606\n0.000000 -3.413606 -3.413606\nSc Co\n2 4\ndirect\n0.750001 0.750001 0.750001 Sc\n0.000000 0.000000 0.000000 Sc\n0.875001 0.375000 0.375000 Co\n0.375000 0.875001 0.375000 Co\n0.375000 0.375000 0.875001 Co\n0.375000 0.375000 0.375000 Co\n",
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"volume": 79.5554937115879,
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"formula_full": "Sc2 Co4",
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},
{
"id": "jvasp-14879",
"created_at": "2022-09-04T14:36:02.789944Z",
"updated_at": "2022-09-04T14:36:02.789974Z",
"structure_string": "Sc2 Co4\n1.0\n4.180796 0.000000 2.413783\n1.393599 3.941693 2.413783\n0.000000 0.000000 4.827568\nSc Co\n2 4\ndirect\n0.125000 0.125000 0.125000 Sc\n0.875001 0.874999 0.874999 Sc\n0.500001 0.500000 0.499999 Co\n0.500001 0.500000 -0.000001 Co\n0.000000 0.500000 0.500000 Co\n0.500001 -0.000000 0.500000 Co\n",
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{
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"created_at": "2022-09-04T14:35:58.545265Z",
"updated_at": "2022-09-04T14:35:58.545293Z",
"structure_string": "Sr1 Be1 Re1\n1.0\n-1.622175 1.622175 5.439588\n1.622175 -1.622175 5.439588\n1.622175 1.622175 -5.439588\nSr Be Re\n1 1 1\ndirect\n0.673049 0.673049 0.000000 Sr\n0.934632 0.934632 0.000000 Be\n0.392320 0.392320 0.000000 Re\n",
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{
"id": "jvasp-10922",
"created_at": "2022-09-04T14:37:18.953693Z",
"updated_at": "2022-09-04T14:37:18.953708Z",
"structure_string": "Mg2 V4 O10\n1.0\n0.000000 4.837904 -0.000236\n3.377147 0.000000 0.000000\n0.000000 -0.000687 -11.496709\nMg V O\n2 4 10\ndirect\n0.179170 0.500000 0.250021 Mg\n0.820829 0.000000 0.750018 Mg\n0.613638 0.000000 0.098739 V\n0.386353 0.500000 0.901258 V\n0.386354 0.500000 0.598736 V\n0.613650 0.000000 0.401261 V\n0.563224 0.500000 0.750000 O\n0.436775 0.000000 0.250001 O\n0.433800 0.500000 0.075012 O\n0.566205 0.000000 0.924980 O\n0.433797 0.500000 0.424980 O\n0.566196 0.000000 0.575012 O\n0.949163 0.000000 0.365500 O\n0.050847 0.500000 0.634493 O\n0.050842 0.500000 0.865493 O\n0.949148 0.000000 0.134500 O\n",
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{
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"created_at": "2022-09-04T14:37:30.657367Z",
"updated_at": "2022-09-04T14:37:30.657395Z",
"structure_string": "K4 Zr2 Si6 O18\n1.0\n3.473330 -6.015984 -0.000000\n3.473330 6.015984 -0.000000\n-0.000000 -0.000000 10.330831\nK Zr Si O\n4 2 6 18\ndirect\n0.333333 0.666667 0.054169 K\n0.666667 0.333333 0.554169 K\n0.333333 0.666667 0.445831 K\n0.666667 0.333333 0.945831 K\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.736524 0.121116 0.250000 Si\n0.615408 0.736524 0.750000 Si\n0.121116 0.384592 0.750000 Si\n0.384592 0.263476 0.250000 Si\n0.263476 0.878884 0.750000 Si\n0.878884 0.615408 0.250000 Si\n0.012090 0.253651 0.616339 O\n0.606469 0.518536 0.250000 O\n0.393531 0.481464 0.750000 O\n0.518536 0.912066 0.750000 O\n0.912066 0.393531 0.250000 O\n0.758439 0.012090 0.116339 O\n0.746349 0.758439 0.616339 O\n0.987910 0.746349 0.116339 O\n0.012090 0.253651 0.883661 O\n0.241561 0.987910 0.616339 O\n0.241561 0.987910 0.883661 O\n0.253651 0.241561 0.383661 O\n0.987910 0.746349 0.383661 O\n0.481464 0.087934 0.250000 O\n0.746349 0.758439 0.883661 O\n0.758439 0.012090 0.383661 O\n0.253651 0.241561 0.116339 O\n0.087934 0.606469 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:38:08.066788Z",
"updated_at": "2022-09-04T14:38:08.066810Z",
"structure_string": "Cr4 O12\n1.0\n5.101324 0.000000 0.000000\n0.000000 5.654633 0.000000\n0.000000 0.000000 7.940245\nCr O\n4 12\ndirect\n0.561032 0.262295 0.311287 Cr\n0.061032 0.237705 0.811288 Cr\n0.938967 0.762295 0.311287 Cr\n0.438967 0.737705 0.811288 Cr\n0.879894 0.202454 0.649961 O\n0.311101 0.028451 0.811287 O\n0.379895 0.297546 0.472614 O\n0.879894 0.202453 0.972614 O\n0.811101 0.471548 0.311287 O\n0.379895 0.297546 0.149960 O\n0.620105 0.702453 0.649961 O\n0.188899 0.528451 0.811287 O\n0.120105 0.797546 0.472614 O\n0.620105 0.702453 0.972614 O\n0.688898 0.971548 0.311287 O\n0.120105 0.797546 0.149960 O\n",
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"elements": [
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"volume": 229.0452206688738,
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"formula_full": "Cr4 O12",
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"formula_anonymous": "AB3",
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}
]
}