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{
"id": "jvasp-87240",
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"structure_string": "Rb6 Mg6 F18\n1.0\n6.854623 0.000000 -0.000000\n-3.427312 5.936278 0.000000\n-0.000000 -0.000000 14.191360\nRb Mg F\n6 6 18\ndirect\n0.333333 0.666667 0.139453 Rb\n0.333333 0.666667 0.360547 Rb\n0.666667 0.333333 0.860547 Rb\n0.666667 0.333333 0.639453 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.842112 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.157888 Mg\n0.333333 0.666667 0.657888 Mg\n0.666667 0.333333 0.342112 Mg\n0.543732 0.087465 0.250000 F\n0.912534 0.456267 0.250000 F\n0.456267 0.543733 0.750000 F\n0.087466 0.543733 0.750000 F\n0.865498 0.134502 0.915096 F\n0.134502 0.269005 0.084904 F\n0.269005 0.134502 0.584904 F\n0.134502 0.269005 0.415096 F\n0.730995 0.865498 0.415096 F\n0.456268 0.912535 0.750000 F\n0.865498 0.134502 0.584904 F\n0.134502 0.865498 0.084904 F\n0.269005 0.134502 0.915096 F\n0.865498 0.730995 0.915096 F\n0.730995 0.865498 0.084904 F\n0.543733 0.456267 0.250000 F\n0.134502 0.865498 0.415096 F\n0.865498 0.730995 0.584904 F\n",
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{
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"structure_string": "La4 Ga4 Se8 O4\n1.0\n5.975884 0.000000 0.000000\n0.000000 5.981657 0.000000\n0.000000 0.000000 12.333999\nLa Ga Se O\n4 4 8 4\ndirect\n0.754210 0.497416 0.095872 La\n0.254210 0.002584 0.095872 La\n0.254210 0.502584 0.904128 La\n0.754210 0.997417 0.904128 La\n0.658485 0.077206 0.397922 Ga\n0.158485 0.922795 0.602078 Ga\n0.658485 0.577206 0.602078 Ga\n0.158485 0.422795 0.397922 Ga\n0.255319 0.006748 0.781401 Se\n0.755319 0.493252 0.781401 Se\n0.750341 0.979021 0.587373 Se\n0.250342 0.520980 0.587373 Se\n0.250342 0.020980 0.412627 Se\n0.255319 0.506749 0.218599 Se\n0.755319 0.993252 0.218599 Se\n0.750341 0.479020 0.412627 Se\n0.500942 0.749394 0.001407 O\n0.000942 0.250607 0.998593 O\n0.000942 0.750607 0.001407 O\n0.500942 0.249394 0.998593 O\n",
"nsites": 20,
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{
"id": "jvasp-87243",
"created_at": "2022-09-04T14:35:59.234541Z",
"updated_at": "2022-09-04T14:35:59.234560Z",
"structure_string": "Sr10 B6 Br2 O18\n1.0\n7.578758 0.000000 0.000000\n0.000000 8.217208 -2.901227\n-0.000000 0.033918 8.714269\nSr B Br O\n10 6 2 18\ndirect\n0.500000 0.757410 0.757409 Sr\n0.571114 0.266508 0.006657 Sr\n0.750000 0.363055 0.636945 Sr\n0.750000 0.635891 0.364109 Sr\n0.071114 0.733492 0.993343 Sr\n0.000000 0.242591 0.242590 Sr\n0.928886 0.993343 0.733492 Sr\n0.250000 0.636945 0.363055 Sr\n0.250000 0.364110 0.635891 Sr\n0.428886 0.006657 0.266508 Sr\n0.500000 0.372059 0.372059 B\n0.000000 0.627942 0.627941 B\n0.472277 0.593395 0.016180 B\n0.527724 0.016181 0.593395 B\n0.972277 0.406606 0.983820 B\n0.027723 0.983820 0.406605 B\n0.750000 0.938279 0.061721 Br\n0.250000 0.061722 0.938279 Br\n0.838990 0.694348 0.691486 O\n0.013425 0.516504 0.138191 O\n0.384490 0.735972 0.029409 O\n0.338990 0.305653 0.308514 O\n0.884490 0.264028 0.970591 O\n0.661011 0.308514 0.305652 O\n0.014026 0.442687 0.844475 O\n0.115511 0.970591 0.264028 O\n0.500000 0.510578 0.510578 O\n0.514026 0.557314 0.155524 O\n0.485974 0.155525 0.557314 O\n0.513425 0.483496 0.861809 O\n0.486575 0.861810 0.483496 O\n0.986576 0.138191 0.516504 O\n0.161011 0.691486 0.694348 O\n0.000000 0.489423 0.489422 O\n0.985974 0.844476 0.442686 O\n0.615511 0.029410 0.735972 O\n",
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{
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"structure_string": "Li1 Pt7\n1.0\n4.816679 0.000000 2.780911\n1.605560 4.541209 2.780911\n0.000000 -0.000000 5.561822\nLi Pt\n1 7\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 -0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 -0.000000 Pt\n-0.000000 0.500000 0.500000 Pt\n-0.000000 0.500000 -0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
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{
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"created_at": "2022-09-04T14:36:04.789647Z",
"updated_at": "2022-09-04T14:36:04.789674Z",
"structure_string": "Mn8 F32\n1.0\n5.538455 -0.000356 1.908685\n2.769717 9.006001 0.954118\n-0.165760 0.000092 9.469126\nMn F\n8 32\ndirect\n0.610545 0.242503 0.500649 Mn\n0.111204 -0.000656 0.242501 Mn\n0.353048 0.500663 0.257488 Mn\n0.353711 0.257487 -0.000667 Mn\n0.389455 0.757496 0.499351 Mn\n0.888795 0.000655 0.757499 Mn\n0.646952 0.499337 0.742512 Mn\n0.646289 0.742512 0.000667 Mn\n0.923007 0.890911 0.336802 F\n0.150736 0.609090 0.163165 F\n0.259833 0.163147 0.890913 F\n0.686082 0.663166 0.390942 F\n0.076993 0.109088 0.663198 F\n0.849264 0.390910 0.836835 F\n0.146452 0.407434 0.362906 F\n0.509387 0.137053 0.407427 F\n0.916813 0.092571 0.137063 F\n0.313919 0.336834 0.609058 F\n0.053893 0.362939 0.092532 F\n0.490613 0.862947 0.592573 F\n0.083187 0.907428 0.862937 F\n0.740167 0.836852 0.109087 F\n0.605886 0.388529 0.352738 F\n0.394115 0.611470 0.647262 F\n0.494428 0.352757 0.111448 F\n0.347149 0.111479 0.147263 F\n0.853548 0.592566 0.637094 F\n0.041367 0.852754 0.611457 F\n0.505572 0.647242 0.888552 F\n0.652851 0.888520 0.852737 F\n0.607835 0.594251 0.144760 F\n0.752607 0.355262 0.594222 F\n0.702085 0.144726 0.905788 F\n0.346831 0.905757 0.355254 F\n0.392165 0.405748 0.855240 F\n0.247393 0.644737 0.405778 F\n0.297915 0.855273 0.094212 F\n0.653169 0.094242 0.644746 F\n0.958633 0.147245 0.388543 F\n0.946107 0.637061 0.907469 F\n",
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{
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"created_at": "2022-09-04T14:36:36.865932Z",
"updated_at": "2022-09-04T14:36:36.865958Z",
"structure_string": "Li5 Sn2\n1.0\n4.435401 0.006473 5.554294\n1.950134 3.983693 5.554294\n0.010358 0.006473 7.107944\nLi Sn\n5 2\ndirect\n0.500000 0.499999 0.500000 Li\n0.355297 0.355296 0.355297 Li\n0.644703 0.644702 0.644703 Li\n0.214563 0.214563 0.214563 Li\n0.785437 0.785435 0.785437 Li\n0.074184 0.074184 0.074184 Sn\n0.925816 0.925814 0.925815 Sn\n",
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{
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"created_at": "2022-09-04T14:36:08.245478Z",
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"structure_string": "K4 Ni2 N8 O24\n1.0\n6.402048 -0.000000 -2.684890\n-0.535850 8.949843 -1.277720\n0.046639 -0.016358 9.086412\nK Ni N O\n4 2 8 24\ndirect\n0.101093 0.282940 0.520401 K\n0.419308 0.782940 0.520401 K\n0.432302 0.352258 0.120209 K\n0.687907 0.852258 0.120209 K\n0.038042 0.676947 0.760599 Ni\n0.722557 0.176947 0.760599 Ni\n0.137403 0.712119 0.122469 N\n0.480354 0.081038 0.873889 N\n0.393535 0.581038 0.873888 N\n0.871884 0.599523 0.406936 N\n0.985067 0.212119 0.122469 N\n0.535053 0.099523 0.406936 N\n0.002127 0.974704 0.666043 N\n0.663917 0.474704 0.666043 N\n0.928371 0.882519 0.727300 O\n0.731006 0.609101 0.672696 O\n0.127397 0.941850 0.600840 O\n0.358652 0.714521 0.839078 O\n0.229029 0.494259 0.832153 O\n0.015398 0.736875 0.981003 O\n0.471776 0.986583 0.300167 O\n0.158155 0.250575 0.236636 O\n0.473444 0.441850 0.600840 O\n0.603125 0.994259 0.832153 O\n0.078481 0.750575 0.236636 O\n0.798930 0.382519 0.727300 O\n0.480427 0.214521 0.839078 O\n0.941691 0.109102 0.672696 O\n0.308287 0.653537 0.145470 O\n0.965606 0.236875 0.981003 O\n0.837184 0.153537 0.145470 O\n0.765137 0.711634 0.392583 O\n0.375922 0.043577 0.947398 O\n0.037557 0.596062 0.538488 O\n0.500932 0.096062 0.538488 O\n0.627447 0.211634 0.392583 O\n0.828391 0.486583 0.300167 O\n0.571476 0.543577 0.947398 O\n",
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{
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"created_at": "2022-09-04T14:36:15.645038Z",
"updated_at": "2022-09-04T14:36:15.645059Z",
"structure_string": "Li3 Al1 Mo2 As2 O14\n1.0\n5.088432 -0.078471 -1.081414\n-1.669379 5.173451 -0.572711\n0.046023 0.002218 9.478133\nLi Al Mo As O\n3 1 2 2 14\ndirect\n0.183795 0.384005 0.818398 Li\n0.816204 0.615996 0.181602 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Al\n0.497018 0.837241 0.354634 Mo\n0.502981 0.162760 0.645366 Mo\n0.155295 0.226582 0.176752 As\n0.844704 0.773418 0.823249 As\n0.720210 0.667833 0.410477 O\n0.441232 0.136959 0.823474 O\n0.844995 0.497366 0.709295 O\n0.279789 0.332167 0.589523 O\n0.867494 0.026037 0.729807 O\n0.155004 0.502634 0.290705 O\n0.446046 0.296244 0.108451 O\n0.558767 0.863042 0.176526 O\n0.322035 0.835253 0.538909 O\n0.677964 0.164747 0.461092 O\n0.124582 0.805012 0.963379 O\n0.553953 0.703757 0.891549 O\n0.875417 0.194989 0.036621 O\n0.132505 0.973963 0.270193 O\n",
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{
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"created_at": "2022-09-04T14:36:38.657012Z",
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"structure_string": "Ta1 Pd3\n1.0\n3.595766 -0.000000 -1.572635\n-0.687805 3.529369 -1.572639\n-0.002084 -0.002536 4.892340\nTa Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 -0.000001 Pd\n0.250000 0.750000 0.499999 Pd\n0.750001 0.249999 0.499999 Pd\n",
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{
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"created_at": "2022-09-04T14:36:38.833571Z",
"updated_at": "2022-09-04T14:36:38.833595Z",
"structure_string": "Ti1 Sn1 Pt1\n1.0\n3.810505 0.000000 2.199996\n1.270168 3.592580 2.199996\n0.000000 0.000000 4.399993\nTi Sn Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500001 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Pt\n",
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{
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"created_at": "2022-09-04T14:36:20.271177Z",
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"structure_string": "Ba8 H16 O16\n1.0\n9.361801 0.000000 -0.892206\n0.000000 7.898165 0.000000\n0.043184 0.000000 6.792202\nBa H O\n8 16 16\ndirect\n0.895134 0.144799 0.251644 Ba\n0.395134 0.355201 0.751645 Ba\n0.104865 0.855200 0.748355 Ba\n0.604865 0.644799 0.248355 Ba\n0.317925 0.050262 0.281608 Ba\n0.817925 0.449738 0.781608 Ba\n0.682074 0.949737 0.718391 Ba\n0.182074 0.550262 0.218391 Ba\n0.092656 0.238532 0.555485 H\n0.592656 0.261468 0.055485 H\n0.907343 0.761467 0.444514 H\n0.407343 0.738532 0.944514 H\n0.120476 0.274128 0.936538 H\n0.379523 0.774127 0.563461 H\n0.879523 0.725872 0.063461 H\n0.620476 0.225872 0.436538 H\n0.977026 0.148812 0.780831 H\n0.522973 0.648811 0.719168 H\n0.022974 0.851188 0.219168 H\n0.882459 0.539986 0.313275 H\n0.382459 0.960014 0.813275 H\n0.117540 0.460014 0.686724 H\n0.617540 0.039986 0.186724 H\n0.477026 0.351188 0.280831 H\n0.841096 0.702166 0.525720 O\n0.341097 0.797833 0.025721 O\n0.605576 0.339923 0.490605 O\n0.105576 0.160077 -0.009395 O\n0.394424 0.660076 0.509395 O\n0.894424 0.839923 0.009394 O\n0.417276 0.361556 0.152360 O\n0.880615 0.494090 0.177807 O\n0.582723 0.638444 0.847639 O\n0.082724 0.861555 0.347640 O\n0.380615 0.005910 0.677808 O\n0.119384 0.505909 0.822192 O\n0.619384 0.994090 0.322192 O\n0.658903 0.202167 0.974279 O\n0.917276 0.138444 0.652359 O\n0.158903 0.297833 0.474279 O\n",
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{
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"created_at": "2022-09-04T14:37:05.119253Z",
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"structure_string": "Sc1 Ru1\n1.0\n3.200884 -0.000000 -0.000000\n-0.000000 3.200884 -0.000000\n0.000000 -0.000000 3.200884\nSc Ru\n1 1\ndirect\n0.499999 0.499999 0.499999 Sc\n0.000000 0.000000 0.000000 Ru\n",
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"chemical_system": "Ru-Sc",
"density": 7.393825862253365,
"density_atomic": 0.06098460129844023,
"volume": 32.795163982668406,
"volume_molar": 9.874854687545568,
"formula_full": "Sc1 Ru1",
"formula_reduced": "ScRu",
"formula_anonymous": "AB",
"energy_above_hull": 2.0645528750000004,
"spacegroup": 221
}
]
}