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{
"id": "jvasp-42786",
"created_at": "2022-09-04T14:37:30.158784Z",
"updated_at": "2022-09-04T14:37:30.158807Z",
"structure_string": "Na1 Li1 Fe2 Si4 O12\n1.0\n4.753656 4.279410 -0.058260\n-4.753656 4.279410 0.058260\n-1.638799 0.000000 5.012880\nNa Li Fe Si O\n1 1 2 4 12\ndirect\n0.705976 0.705976 0.750000 Na\n0.257323 0.257323 0.250000 Li\n0.087663 0.087664 0.750000 Fe\n0.915484 0.915484 0.250000 Fe\n0.203632 0.610263 0.742833 Si\n0.390589 0.798864 0.240488 Si\n0.610263 0.203632 0.757167 Si\n0.798864 0.390589 0.259512 Si\n0.906848 0.630608 0.190797 O\n0.653805 0.369450 0.481530 O\n0.366619 0.105170 0.671518 O\n0.634454 0.348688 0.980990 O\n0.369450 0.653805 0.018470 O\n0.197292 0.975061 0.137918 O\n0.348687 0.634454 0.519010 O\n0.105169 0.366619 0.828482 O\n0.808968 0.033245 0.863688 O\n0.033245 0.808968 0.636312 O\n0.630608 0.906848 0.309203 O\n0.975061 0.197292 0.362082 O\n",
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{
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"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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"formula_full": "Mg2 V4 O10",
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{
"id": "jvasp-57531",
"created_at": "2022-09-04T14:38:33.051038Z",
"updated_at": "2022-09-04T14:38:33.051064Z",
"structure_string": "Li4 As4 O12\n1.0\n5.103019 -0.022348 1.335244\n1.677623 6.689665 0.559681\n-0.015576 0.036233 6.919373\nLi As O\n4 4 12\ndirect\n0.749999 0.213130 0.786868 Li\n0.749999 0.896137 0.103863 Li\n0.249999 0.786870 0.213131 Li\n0.249999 0.103863 0.896136 Li\n0.261827 0.610623 0.803909 As\n0.738172 0.389377 0.196090 As\n0.238172 0.196090 0.389376 As\n0.761827 0.803910 0.610623 As\n0.011045 0.596427 0.676117 O\n0.378293 0.376211 0.877661 O\n0.988954 0.403573 0.323882 O\n0.861044 0.202185 0.034678 O\n0.121705 0.122338 0.623788 O\n0.361044 0.034679 0.202185 O\n0.488954 0.323883 0.403573 O\n0.878294 0.877662 0.376211 O\n0.638955 0.965321 0.797814 O\n0.511045 0.676117 0.596426 O\n0.138955 0.797815 0.965321 O\n0.621705 0.623788 0.122338 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.645837669642928,
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"volume": 236.58643215571232,
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"formula_full": "Li4 As4 O12",
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"spacegroup": 15
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{
"id": "jvasp-91965",
"created_at": "2022-09-04T14:35:49.726652Z",
"updated_at": "2022-09-04T14:35:49.726676Z",
"structure_string": "Ca1 Pb1 F6\n1.0\n5.326751 0.000000 3.075401\n1.775584 5.022109 3.075401\n0.000000 0.000000 6.150802\nCa Pb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n0.240833 0.759167 0.759167 F\n0.240833 0.759167 0.240833 F\n0.759167 0.240833 0.240833 F\n0.759166 0.759167 0.240833 F\n0.240833 0.240833 0.759167 F\n0.759167 0.240833 0.759167 F\n",
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"density_atomic": 0.04861941282557135,
"volume": 164.54332817019142,
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{
"id": "jvasp-3312",
"created_at": "2022-09-04T14:35:56.956883Z",
"updated_at": "2022-09-04T14:35:56.956907Z",
"structure_string": "Na4 Cu2 As2\n1.0\n5.321515 0.000000 0.000000\n0.000000 5.560809 -1.149638\n-0.000000 -0.003350 5.678402\nNa Cu As\n4 2 2\ndirect\n0.250000 0.029049 0.678420 Na\n0.750001 0.970951 0.321579 Na\n0.750001 0.321580 0.970951 Na\n0.250000 0.678420 0.029049 Na\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.250000 0.228062 0.228062 As\n0.750001 0.771938 0.771937 As\n",
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"formula_full": "Na4 Cu2 As2",
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"spacegroup": 63
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{
"id": "jvasp-44789",
"created_at": "2022-09-04T14:38:08.397066Z",
"updated_at": "2022-09-04T14:38:08.397094Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.034152 0.129143 -0.085661\n-2.403897 4.424951 -0.085347\n-0.162382 -0.280901 9.598932\nLi Mn F\n4 4 12\ndirect\n0.313412 0.649743 0.540360 Li\n0.350352 0.686660 0.959629 Li\n0.686589 0.350278 0.459640 Li\n0.649645 0.313359 0.040370 Li\n-0.007431 0.007557 0.749999 Mn\n0.007431 -0.007535 0.250001 Mn\n0.327831 0.672092 0.250002 Mn\n0.672169 0.327928 0.749998 Mn\n0.972035 0.333460 0.616652 F\n0.666625 0.028032 0.883345 F\n0.370213 0.342398 0.874151 F\n0.645616 0.985580 0.369330 F\n0.354380 0.014438 0.630669 F\n0.342325 0.370123 0.374142 F\n0.333373 0.971987 0.116655 F\n0.027965 0.666559 0.383347 F\n0.657675 0.629897 0.625858 F\n0.014305 0.354303 0.130688 F\n0.629786 0.657622 0.125849 F\n0.985696 0.645717 0.869312 F\n",
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"density_atomic": 0.09235048035811608,
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"formula_full": "Li4 Mn4 F12",
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{
"id": "jvasp-28357",
"created_at": "2022-09-04T14:36:03.977868Z",
"updated_at": "2022-09-04T14:36:03.977894Z",
"structure_string": "V2 S4\n1.0\n3.180993 -0.000000 -0.000000\n-1.590497 2.754820 -0.000000\n-0.000000 -0.000000 11.961376\nV S\n2 4\ndirect\n0.666666 0.333333 0.750000 V\n0.333332 0.666667 0.250000 V\n0.333332 0.666667 0.873668 S\n0.666666 0.333333 0.373668 S\n0.333332 0.666667 0.626332 S\n0.666666 0.333333 0.126332 S\n",
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"volume": 104.81829308454509,
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"formula_full": "V2 S4",
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},
{
"id": "jvasp-90819",
"created_at": "2022-09-04T14:36:17.218576Z",
"updated_at": "2022-09-04T14:36:17.218599Z",
"structure_string": "Ba4 Al4\n1.0\n0.000000 0.000000 -4.662578\n0.000000 -6.536038 0.000000\n-9.822086 0.000000 0.000000\nBa Al\n4 4\ndirect\n0.757989 0.591045 0.820832 Ba\n0.257989 0.408955 0.179168 Ba\n0.257989 0.091045 0.679168 Ba\n0.757989 0.908955 0.320832 Ba\n0.758011 0.410327 0.474801 Al\n0.258011 0.589673 0.525199 Al\n0.258011 0.910327 0.025199 Al\n0.758011 0.089673 0.974802 Al\n",
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{
"id": "jvasp-112803",
"created_at": "2022-09-04T14:38:41.389144Z",
"updated_at": "2022-09-04T14:38:41.389171Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n5.010987 -0.007105 1.228998\n1.098876 6.610153 -2.556925\n0.011811 -0.002695 6.372120\nLi V O F\n8 4 8 4\ndirect\n0.168892 0.830418 0.508094 Li\n0.668892 0.330416 0.008093 Li\n0.998713 0.001836 0.995028 Li\n0.498714 0.501833 0.495027 Li\n0.543403 0.895454 0.752488 Li\n0.043404 0.395452 0.252486 Li\n0.837645 0.172214 0.493199 Li\n0.337645 0.672213 0.993199 Li\n0.754907 0.747387 0.260194 V\n0.944790 0.602310 0.740097 V\n0.254906 0.247388 0.760194 V\n0.444796 0.102312 0.240098 V\n0.835842 0.666157 0.503552 O\n0.335840 0.166156 0.003549 O\n0.495848 0.003237 0.489447 O\n0.995851 0.503239 0.989446 O\n0.734114 0.242360 0.249364 O\n0.234118 0.742363 0.749364 O\n0.170307 0.331718 0.506819 O\n0.670310 0.831714 0.006816 O\n0.932947 0.094246 0.744497 F\n0.082588 0.912669 0.257235 F\n0.582589 0.412673 0.757237 F\n0.432948 0.594249 0.244498 F\n",
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{
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"structure_string": "Mg6 Cd1 Mo1\n1.0\n6.183840 -0.004813 0.000000\n-3.096087 5.362580 0.000000\n0.000000 0.000000 4.865893\nMg Cd Mo\n6 1 1\ndirect\n0.664383 0.329052 0.250000 Mg\n0.664382 0.835330 0.250000 Mg\n0.324366 0.177449 0.750000 Mg\n0.324366 0.646920 0.750000 Mg\n0.853890 0.176946 0.750000 Mg\n0.837108 0.668554 0.750000 Mg\n0.167959 0.833979 0.250000 Cd\n0.163546 0.331774 0.250000 Mo\n",
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"volume": 161.28700721155144,
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{
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"created_at": "2022-09-04T14:38:55.206060Z",
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"structure_string": "Rb8 As1 O3\n1.0\n7.161716 -0.000000 0.000000\n0.000000 7.161716 0.000000\n-0.000000 -0.000000 7.161716\nRb As O\n8 1 3\ndirect\n0.265279 0.265279 0.265279 Rb\n0.734722 0.734722 0.265279 Rb\n0.734722 0.265279 0.734722 Rb\n0.265279 0.734722 0.734722 Rb\n0.265279 0.265279 0.734722 Rb\n0.734722 0.734722 0.734722 Rb\n0.734722 0.265279 0.265279 Rb\n0.265279 0.734722 0.265279 Rb\n0.000000 0.000000 0.000000 As\n-0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"volume": 367.32567456506393,
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"formula_full": "Rb8 As1 O3",
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"spacegroup": 221
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{
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"created_at": "2022-09-04T14:38:50.974851Z",
"updated_at": "2022-09-04T14:38:50.974879Z",
"structure_string": "Sr1 Sn1 H1\n1.0\n3.562515 -0.000000 -0.000000\n0.000000 3.562515 -0.000000\n-0.000000 0.000000 7.439109\nSr Sn H\n1 1 1\ndirect\n0.000000 0.000000 0.003988 Sr\n0.000000 0.000000 0.564788 Sn\n0.000000 0.000000 0.322381 H\n",
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"formula_full": "Sr1 Sn1 H1",
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}
]
}