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{
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{
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 8.195386 0.038832\n5.273883 0.000000 0.000000\n0.000000 -2.385931 -8.043097\nLi Mn P O\n4 4 4 16\ndirect\n0.134980 0.335264 0.792171 Li\n0.630850 0.825590 0.613015 Li\n0.134980 0.664735 0.292171 Li\n0.630850 0.174410 0.113014 Li\n0.032066 0.836582 0.920052 Mn\n0.507842 0.322120 0.728417 Mn\n0.032066 0.163418 0.420052 Mn\n0.507842 0.677879 0.228417 Mn\n0.260993 0.180147 0.167944 P\n0.749987 0.327561 0.493460 P\n0.260993 0.819852 0.667944 P\n0.749987 0.672439 0.993460 P\n0.422789 0.315747 0.153666 O\n0.770725 0.201653 0.332201 O\n0.295503 0.892564 0.211837 O\n0.196921 0.310179 0.304819 O\n0.681349 0.602221 0.454812 O\n0.933650 0.316106 0.613592 O\n0.622530 0.177750 0.562925 O\n0.681349 0.397779 0.954812 O\n0.422789 0.684252 0.653666 O\n0.770725 0.798346 0.832201 O\n0.295504 0.107435 0.711837 O\n0.196921 0.689820 0.804820 O\n0.622530 0.822249 0.062924 O\n0.121019 0.191493 0.997294 O\n0.121019 0.808506 0.497294 O\n0.933650 0.683894 0.113592 O\n",
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{
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"structure_string": "Yb4 Er8 S16\n1.0\n3.840870 0.000000 0.000000\n-0.000000 12.801278 0.000000\n0.000000 0.000000 12.959177\nYb Er S\n4 8 16\ndirect\n0.750000 0.630902 0.416588 Yb\n0.250000 0.869099 0.916588 Yb\n0.750000 0.130901 0.083412 Yb\n0.250000 0.369099 0.583412 Yb\n0.250000 0.146337 0.798035 Er\n0.750000 0.353663 0.298035 Er\n0.750000 0.853663 0.201965 Er\n0.250000 0.646338 0.701965 Er\n0.750000 0.392314 0.916363 Er\n0.250000 0.607687 0.083638 Er\n0.750000 0.892314 0.583638 Er\n0.250000 0.107687 0.416363 Er\n0.750000 0.965446 0.381712 S\n0.250000 0.756488 0.524057 S\n0.750000 0.743512 0.024057 S\n0.250000 0.034555 0.618288 S\n0.750000 0.465446 0.118288 S\n0.250000 0.534555 0.881712 S\n0.250000 0.216593 0.235933 S\n0.250000 0.970991 0.116006 S\n0.250000 0.716593 0.264067 S\n0.750000 0.783407 0.764067 S\n0.250000 0.470991 0.383994 S\n0.750000 0.029009 0.883994 S\n0.750000 0.243512 0.475943 S\n0.750000 0.529009 0.616006 S\n0.750000 0.283407 0.735933 S\n0.250000 0.256488 0.975943 S\n",
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"structure_string": "Li4 Mg4 P4 O16\n1.0\n4.705183 -0.000000 0.000000\n0.000000 5.913614 0.000000\n0.000000 0.000000 10.169455\nLi Mg P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.018774 0.749999 0.277308 Mg\n0.981225 0.250000 0.722691 Mg\n0.481226 0.749999 0.777308 Mg\n0.518774 0.250000 0.222691 Mg\n0.583279 0.749999 0.093844 P\n0.916720 0.749999 0.593844 P\n0.416720 0.250000 0.906156 P\n0.083279 0.250000 0.406156 P\n0.297859 0.250000 0.048322 O\n0.702140 0.749999 0.951677 O\n0.242454 0.749999 0.599818 O\n0.797858 0.749999 0.451678 O\n0.757545 0.250000 0.400182 O\n0.257545 0.749999 0.099818 O\n0.221396 0.042752 0.334542 O\n0.221396 0.457248 0.334542 O\n0.742454 0.250000 0.900182 O\n0.278603 0.042752 0.834542 O\n0.778603 0.957248 0.665457 O\n0.721396 0.542751 0.165458 O\n0.202141 0.250000 0.548322 O\n0.778603 0.542751 0.665457 O\n0.278603 0.457248 0.834542 O\n0.721396 0.957248 0.165458 O\n",
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.317198 -0.000000 0.000000\n-0.000000 8.594108 0.000000\n0.000000 0.000000 9.104154\nLi Mn P O\n4 4 4 16\ndirect\n0.250000 0.126338 0.898128 Li\n0.750000 0.626338 0.601871 Li\n0.250000 0.373662 0.398128 Li\n0.750000 0.873662 0.101871 Li\n0.250000 0.374324 0.101664 Mn\n0.750000 0.874324 0.398336 Mn\n0.250000 0.125676 0.601664 Mn\n0.750000 0.625676 0.898335 Mn\n0.250000 0.029146 0.244567 P\n0.750000 0.529146 0.255433 P\n0.250000 0.470854 0.744567 P\n0.750000 0.970854 0.755432 P\n0.988275 0.426193 0.255736 O\n0.750000 0.633964 0.115715 O\n0.250000 0.133963 0.384285 O\n0.011726 0.926193 0.244264 O\n0.488274 0.926193 0.244264 O\n0.750000 0.633421 0.394116 O\n0.250000 0.366579 0.605884 O\n0.488274 0.573808 0.744263 O\n0.988275 0.073808 0.755736 O\n0.750000 0.866037 0.615715 O\n0.250000 0.366037 0.884285 O\n0.011726 0.573808 0.744263 O\n0.511726 0.426193 0.255736 O\n0.750000 0.866579 0.894115 O\n0.511726 0.073808 0.755736 O\n0.250000 0.133421 0.105884 O\n",
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"id": "jvasp-56686",
"created_at": "2022-09-04T14:37:54.441162Z",
"updated_at": "2022-09-04T14:37:54.441179Z",
"structure_string": "Tb4 Mo4 O16 F4\n1.0\n0.000000 5.235182 0.002834\n12.351005 0.000000 0.000000\n0.000000 -2.622575 -6.174311\nTb Mo O F\n4 4 16 4\ndirect\n0.638780 0.551344 0.299900 Tb\n0.361220 0.448657 0.700100 Tb\n0.638781 0.948657 0.799900 Tb\n0.361220 0.051343 0.200100 Tb\n0.076504 0.143830 0.628894 Mo\n0.076503 0.356170 0.128894 Mo\n0.923497 0.856171 0.371106 Mo\n0.923497 0.643830 0.871106 Mo\n0.306440 0.434173 0.038311 O\n0.238340 0.654297 0.092491 O\n0.189756 0.276953 0.706194 O\n0.693560 0.934173 0.461690 O\n0.995129 0.930559 0.164342 O\n0.995130 0.569441 0.664342 O\n0.238340 0.845704 0.592491 O\n0.693560 0.565827 0.961690 O\n0.810245 0.723048 0.293806 O\n0.761660 0.154297 0.407510 O\n0.189755 0.223048 0.206195 O\n0.810245 0.776953 0.793806 O\n0.306441 0.065827 0.538311 O\n0.761661 0.345704 0.907509 O\n0.004871 0.430559 0.335659 O\n0.004871 0.069441 0.835659 O\n0.451652 0.900276 0.036116 F\n0.548348 0.400276 0.463884 F\n0.548349 0.099724 0.963884 F\n0.451653 0.599724 0.536116 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Tb",
"Mo",
"O",
"F"
],
"chemical_system": "F-Mo-O-Tb",
"density": 5.622440839805492,
"density_atomic": 0.07015123478954798,
"volume": 399.13766427632146,
"volume_molar": 8.58451141746297,
"formula_full": "Tb4 Mo4 O16 F4",
"formula_reduced": "TbMoO4F",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.320452654642857,
"spacegroup": 14
},
{
"id": "jvasp-40200",
"created_at": "2022-09-04T14:38:02.073834Z",
"updated_at": "2022-09-04T14:38:02.073856Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n6.998026 -0.000000 0.000000\n-0.000000 8.450825 0.000000\n0.000000 0.000000 12.699088\nCa Sn S\n8 4 16\ndirect\n0.750000 0.093316 0.345008 Ca\n0.750000 0.593316 0.154992 Ca\n0.250000 0.906684 0.654992 Ca\n0.250000 0.406684 0.845008 Ca\n0.750000 0.379717 0.573591 Ca\n0.750000 0.879717 0.926409 Ca\n0.250000 0.620284 0.426409 Ca\n0.250000 0.120284 0.073591 Ca\n0.250000 0.219248 0.467275 Sn\n0.250000 0.719248 0.032725 Sn\n0.750000 0.780753 0.532725 Sn\n0.750000 0.280753 0.967275 Sn\n0.750000 0.763831 0.344822 S\n0.750000 0.263831 0.155178 S\n0.250000 0.446614 0.079719 S\n0.250000 0.946614 0.420281 S\n0.750000 0.553387 0.920282 S\n0.750000 0.053386 0.579719 S\n0.513206 0.861607 0.109854 S\n0.986794 0.861607 0.109854 S\n0.013206 0.138394 0.890147 S\n0.486794 0.638394 0.609854 S\n0.486794 0.138394 0.890147 S\n0.013206 0.638394 0.609854 S\n0.250000 0.736170 0.844822 S\n0.513206 0.361606 0.390147 S\n0.986794 0.361606 0.390147 S\n0.250000 0.236170 0.655178 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 2.8931900259653984,
"density_atomic": 0.03728299894068016,
"volume": 751.0125471545339,
"volume_molar": 16.1525116838955,
"formula_full": "Ca8 Sn4 S16",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.9715175057142856,
"spacegroup": 62
}
]
}