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{
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"structure_string": "Li4 V7 O9 F7\n1.0\n-4.185951 4.169216 -0.034415\n4.185951 -0.034415 4.169216\n4.252044 8.440650 -4.305850\nLi V O F\n4 7 9 7\ndirect\n0.988619 0.007646 0.003739 Li\n0.263617 0.613397 0.122990 Li\n0.263194 0.122421 0.614387 Li\n0.980922 0.513031 0.506049 Li\n0.628710 0.296143 0.075150 V\n0.100047 0.056022 0.306048 V\n0.649274 0.051104 0.802269 V\n0.637931 0.593907 0.306048 V\n0.624086 0.569552 0.806365 V\n0.614390 0.817090 0.568523 V\n0.146629 0.548458 0.802269 V\n0.390118 0.688867 0.921018 O\n0.381474 0.921746 0.696783 O\n0.393988 0.456558 0.686006 O\n0.857439 0.920009 0.686006 O\n0.850158 0.714713 0.435133 O\n0.391999 0.415308 0.192695 O\n0.861357 0.207159 0.931486 O\n0.857007 0.430320 0.712676 O\n0.880006 0.925560 0.194438 O\n0.379100 0.684203 0.440578 F\n0.875221 0.180324 0.440578 F\n0.869601 0.447823 0.193826 F\n0.366948 0.210707 0.422347 F\n0.869653 0.666671 0.938134 F\n0.395197 0.192215 0.938134 F\n0.358354 0.936574 0.193826 F\n",
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{
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"structure_string": "Na6 Ge3 F18\n1.0\n4.573441 -7.921432 -0.000000\n4.573441 7.921432 0.000000\n-0.000000 0.000000 5.073777\nNa Ge F\n6 3 18\ndirect\n0.373006 0.373006 0.000000 Na\n0.626993 -0.000000 0.000000 Na\n-0.000000 0.626993 0.000000 Na\n0.707841 0.707841 0.500000 Na\n0.292158 -0.000000 0.500000 Na\n-0.000000 0.292158 0.500000 Na\n0.333333 0.666667 0.504454 Ge\n0.000000 0.000000 0.000000 Ge\n0.666667 0.333333 0.495546 Ge\n0.775641 0.523228 0.702475 F\n0.447919 0.592559 0.711991 F\n0.523228 0.775641 0.297526 F\n0.252412 0.476771 0.297526 F\n0.224359 0.747587 0.297526 F\n0.476771 0.252412 0.702475 F\n0.747587 0.224359 0.702475 F\n0.552081 0.144640 0.288010 F\n0.895711 0.085937 0.205342 F\n0.592559 0.447919 0.288010 F\n0.914063 0.809774 0.205342 F\n0.144640 0.552081 0.711991 F\n0.190225 0.104289 0.205342 F\n0.085937 0.895711 0.794659 F\n0.104289 0.190225 0.794659 F\n0.809774 0.914063 0.794659 F\n0.855360 0.407441 0.288010 F\n0.407441 0.855360 0.711991 F\n",
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{
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"created_at": "2022-09-04T14:36:58.771897Z",
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"structure_string": "H10 C15 S2\n1.0\n3.811460 0.000000 -0.219773\n0.000000 6.223086 0.000000\n0.325839 0.000000 12.481082\nH C S\n10 15 2\ndirect\n0.876391 0.165743 0.089742 H\n0.885725 0.855462 0.091154 H\n0.668380 0.728822 0.575822 H\n0.331620 0.728822 0.424178 H\n0.507832 0.832817 0.230715 H\n0.114275 0.855462 0.908846 H\n0.275460 0.177638 0.483801 H\n0.724541 0.177638 0.516199 H\n0.123609 0.165743 0.910258 H\n0.492168 0.832817 0.769285 H\n0.933542 0.703705 0.051027 C\n0.067545 0.317916 0.949090 C\n0.932456 0.317916 0.050910 C\n0.137574 0.510594 0.895214 C\n0.862426 0.510594 0.104786 C\n0.066458 0.703705 0.948973 C\n0.500000 0.286754 0.500000 C\n0.434112 0.676922 0.733457 C\n0.726315 0.512362 0.212360 C\n0.565893 0.414864 0.400605 C\n0.434107 0.414864 0.599395 C\n0.565888 0.676922 0.266543 C\n0.473363 0.621515 0.372196 C\n0.526638 0.621515 0.627804 C\n0.273686 0.512362 0.787640 C\n0.238082 0.287097 0.705248 S\n0.761919 0.287097 0.294752 S\n",
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{
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"structure_string": "Ba3 Ge2 B6 O16\n1.0\n-5.142251 0.018122 -0.006274\n-0.218176 -7.680988 -0.021306\n1.910599 1.832360 8.287197\nBa Ge B O\n3 2 6 16\ndirect\n0.500000 0.500000 0.000000 Ba\n0.383006 0.919971 0.740943 Ba\n0.616994 0.080030 0.259057 Ba\n0.772316 0.669429 0.442539 Ge\n0.227685 0.330571 0.557461 Ge\n0.039597 0.193878 0.971793 B\n0.960403 0.806122 0.028207 B\n0.969570 0.591754 0.755137 B\n0.807112 0.254455 0.704607 B\n0.192888 0.745545 0.295393 B\n0.030430 0.408246 0.244863 B\n0.133120 0.562122 0.203337 O\n0.913942 0.274544 0.095808 O\n0.086059 0.725457 0.904192 O\n0.304987 0.176623 0.995018 O\n0.695014 0.823378 0.004982 O\n0.866881 0.437879 0.796664 O\n0.765752 0.675383 0.645767 O\n0.789881 0.453566 0.319666 O\n0.514732 0.215806 0.630002 O\n0.485269 0.784195 0.369999 O\n0.210119 0.546434 0.680335 O\n0.128423 0.868701 0.182200 O\n0.953473 0.202644 0.571335 O\n0.046527 0.797356 0.428665 O\n0.234248 0.324617 0.354234 O\n0.871577 0.131299 0.817801 O\n",
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{
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"structure_string": "Li3 Mn8 O4 F12\n1.0\n2.073771 -2.786980 -5.292411\n8.370393 5.715257 -0.051731\n-0.000000 -3.193355 5.180752\nLi Mn O F\n3 8 4 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.798400 0.421758 0.610079 Li\n0.201600 0.578241 0.389921 Li\n0.500000 -0.000000 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.255101 0.246842 0.501999 Mn\n0.255101 0.246842 -0.000056 Mn\n0.751219 0.281923 0.016571 Mn\n0.248781 0.718077 0.983429 Mn\n0.744899 0.753157 0.498001 Mn\n0.744899 0.753158 0.000056 Mn\n0.641872 0.887661 0.764766 O\n0.587372 0.868687 0.228030 O\n0.358128 0.112338 0.235234 O\n0.412628 0.131313 0.771970 O\n0.110725 0.865930 0.766142 F\n0.889275 0.134070 0.233858 F\n0.889275 0.134070 0.789488 F\n0.110812 0.361631 0.736221 F\n0.122758 0.378867 0.250813 F\n0.603542 0.372211 0.726255 F\n0.603541 0.372211 0.249497 F\n0.396458 0.627789 0.273744 F\n0.396459 0.627788 0.750503 F\n0.877241 0.621133 0.749187 F\n0.889188 0.638369 0.263779 F\n0.110725 0.865930 0.210512 F\n",
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{
"id": "jvasp-55389",
"created_at": "2022-09-04T14:38:35.121392Z",
"updated_at": "2022-09-04T14:38:35.121404Z",
"structure_string": "Ca4 Al6 W1 O16\n1.0\n7.692025 -0.000000 -2.719542\n-3.846012 6.661488 -2.719542\n0.000000 0.000000 8.158624\nCa Al W O\n4 6 1 16\ndirect\n0.497832 0.497832 0.497832 Ca\n-0.000000 -0.000000 0.502168 Ca\n0.502168 0.000000 0.000000 Ca\n0.000000 0.502168 0.000000 Ca\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.750000 0.250000 Al\n0.750000 0.500000 0.250000 Al\n0.000000 0.000000 0.000000 W\n0.606787 0.305884 0.606787 O\n-0.000000 -0.000000 0.220394 O\n0.300903 0.694116 0.300903 O\n0.779606 0.779607 0.779606 O\n0.694116 0.300903 0.300903 O\n0.000000 0.393213 0.699097 O\n0.699097 -0.000000 0.393213 O\n0.393213 -0.000000 0.699097 O\n0.699097 0.393213 0.000000 O\n0.300903 0.300903 0.694116 O\n0.000000 0.699097 0.393213 O\n0.393213 0.699097 0.000000 O\n0.606787 0.606787 0.305884 O\n0.305884 0.606787 0.606787 O\n0.220394 0.000000 0.000000 O\n0.000000 0.220394 0.000000 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Ca",
"Al",
"W",
"O"
],
"chemical_system": "Al-Ca-O-W",
"density": 3.026866319922145,
"density_atomic": 0.06458548252440915,
"volume": 418.0506043257591,
"volume_molar": 9.32429475575106,
"formula_full": "Ca4 Al6 W1 O16",
"formula_reduced": "Ca4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy_above_hull": 2.486793499259259,
"spacegroup": 217
},
{
"id": "jvasp-88059",
"created_at": "2022-09-04T14:36:16.613651Z",
"updated_at": "2022-09-04T14:36:16.613677Z",
"structure_string": "Cu1 Sb2 Xe4 F20\n1.0\n7.404061 -0.000000 3.908302\n3.702031 7.714795 1.954151\n0.100649 -0.000000 8.776770\nCu Sb Xe F\n1 2 4 20\ndirect\n0.500000 0.000000 -0.000000 Cu\n0.750000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.906434 0.880309 0.573349 Xe\n0.213257 0.426651 0.880308 Xe\n0.360092 0.119692 0.426651 Xe\n0.520216 0.573350 0.119692 Xe\n0.883003 0.469069 0.253096 F\n0.304989 0.148138 0.200331 F\n0.151293 0.897544 0.367622 F\n0.161024 0.894884 0.774700 F\n0.494680 0.200331 0.851862 F\n0.768167 0.000000 -0.000000 F\n0.546873 0.799670 0.148138 F\n0.519337 0.500000 0.500000 F\n0.944093 0.225300 0.894883 F\n0.416459 0.102457 0.632378 F\n0.481085 0.367622 0.102457 F\n0.830607 0.105117 0.225300 F\n0.863901 0.253097 0.530931 F\n0.064276 0.774700 0.105116 F\n0.647929 0.746904 0.469068 F\n0.951163 0.632379 0.897543 F\n0.605167 0.530932 0.746903 F\n0.653458 0.851862 0.799669 F\n0.980662 0.500000 0.500000 F\n0.231833 0.000000 -0.000000 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Cu",
"Sb",
"Xe",
"F"
],
"chemical_system": "Cu-F-Sb-Xe",
"density": 4.039553474639559,
"density_atomic": 0.05418406406241999,
"volume": 498.3014926472851,
"volume_molar": 11.114228628296503,
"formula_full": "Cu1 Sb2 Xe4 F20",
"formula_reduced": "CuSb2(XeF5)4",
"formula_anonymous": "AB2C4D20",
"energy_above_hull": 0.0,
"spacegroup": 82
}
]
}