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{
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{
"id": "jvasp-46057",
"created_at": "2022-09-04T14:38:09.849569Z",
"updated_at": "2022-09-04T14:38:09.849603Z",
"structure_string": "Li8 Bi4 O12\n1.0\n5.721724 0.000000 0.000000\n0.000000 5.771417 0.000000\n0.000000 0.000000 9.431265\nLi Bi O\n8 4 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.250000 0.751016 0.750000 Li\n0.749999 0.748985 0.750000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.250000 0.251016 0.250000 Li\n0.749999 0.248984 0.250000 Li\n0.500000 0.250000 0.600818 Bi\n0.000000 0.250000 0.899183 Bi\n0.000000 0.750000 0.100817 Bi\n0.500000 0.750000 0.399183 Bi\n0.282996 0.085457 0.422500 O\n0.782996 0.914543 0.922500 O\n0.717003 0.914543 0.577500 O\n0.749999 0.917289 0.250000 O\n0.250000 0.582712 0.250000 O\n0.217003 0.585458 0.922500 O\n0.282996 0.585458 0.577500 O\n0.782996 0.414543 0.077500 O\n0.717003 0.414543 0.422500 O\n0.749999 0.417289 0.750000 O\n0.250000 0.082712 0.750000 O\n0.217003 0.085457 0.077500 O\n",
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{
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"structure_string": "Li4 V2 B2 P2 O14\n1.0\n0.000000 5.173768 -0.048194\n6.147378 0.000000 0.000000\n0.000000 -0.523144 -8.679864\nLi V B P O\n4 2 2 2 14\ndirect\n0.744056 0.473527 0.193062 Li\n0.744056 0.026473 0.193062 Li\n0.255946 0.526473 0.806937 Li\n0.255946 0.973527 0.806937 Li\n0.204253 0.250000 0.323637 V\n0.795748 0.750000 0.676362 V\n0.256963 0.250000 0.050656 B\n0.743038 0.750000 0.949343 B\n0.289713 0.750000 0.439644 P\n0.710288 0.250000 0.560355 P\n0.540884 0.750000 0.830516 O\n0.799079 0.052560 0.660602 O\n0.799079 0.447440 0.660602 O\n0.154637 0.750000 0.593104 O\n0.415948 0.250000 0.530325 O\n0.584054 0.750000 0.469674 O\n0.019763 0.250000 0.128360 O\n0.200922 0.552561 0.339398 O\n0.200922 0.947440 0.339398 O\n0.459117 0.250000 0.169484 O\n0.980238 0.750000 0.871639 O\n0.715506 0.750000 0.099087 O\n0.845364 0.250000 0.406895 O\n0.284495 0.250000 0.900912 O\n",
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{
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"structure_string": "Ca2 Al8 O14\n1.0\n5.340173 -0.032617 1.282085\n1.206422 7.245787 2.774383\n-0.056926 -0.015375 7.851790\nCa Al O\n2 8 14\ndirect\n0.749999 0.801500 0.198499 Ca\n0.249999 0.198499 0.801501 Ca\n0.693321 0.247981 0.076421 Al\n0.806677 0.923578 0.752018 Al\n0.306677 0.752018 0.923579 Al\n0.193322 0.076421 0.247982 Al\n0.755581 0.560789 0.681244 Al\n0.744417 0.318754 0.439210 Al\n0.244418 0.439210 0.318755 Al\n0.255581 0.681244 0.560789 Al\n0.076321 0.941007 0.828292 O\n0.423678 0.171708 0.058993 O\n0.920353 0.749866 0.636794 O\n0.576321 0.828292 0.941007 O\n0.923678 0.058993 0.171707 O\n0.851608 0.371982 0.864123 O\n0.648390 0.135877 0.628017 O\n0.148391 0.628017 0.135877 O\n0.351608 0.864123 0.371982 O\n0.420353 0.636794 0.749867 O\n0.079645 0.250133 0.363205 O\n0.579645 0.363205 0.250133 O\n0.749999 0.531443 0.468556 O\n0.249999 0.468556 0.531444 O\n",
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{
"id": "jvasp-52343",
"created_at": "2022-09-04T14:38:06.853428Z",
"updated_at": "2022-09-04T14:38:06.853450Z",
"structure_string": "Li8 Bi4 O12\n1.0\n5.758876 -0.000000 0.142569\n-2.879438 4.867504 -0.071284\n-1.657001 0.000000 10.138724\nLi Bi O\n8 4 12\ndirect\n0.091487 0.806875 0.505121 Li\n-0.000000 0.500000 0.000000 Li\n0.094780 0.189561 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.715388 0.806875 0.994879 Li\n0.284612 0.193124 0.005121 Li\n0.905220 0.810438 0.750000 Li\n0.908513 0.193124 0.494879 Li\n0.573058 0.146114 0.750000 Bi\n0.759499 0.518998 0.250000 Bi\n0.240501 0.481001 0.750000 Bi\n0.426942 0.853885 0.250000 Bi\n0.755577 0.221949 0.128937 O\n0.032748 0.837752 0.123904 O\n0.244423 0.778050 0.871063 O\n0.092764 0.509606 0.372085 O\n0.533627 0.778050 0.628937 O\n0.194994 0.162247 0.623904 O\n0.583158 0.490393 0.872085 O\n0.416842 0.509606 0.127916 O\n0.805006 0.837752 0.376096 O\n0.466373 0.221949 0.371063 O\n0.907236 0.490393 0.627915 O\n0.967252 0.162247 0.876096 O\n",
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{
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"created_at": "2022-09-04T14:38:06.237428Z",
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"structure_string": "Sb4 Te4 Cl4 O12\n1.0\n5.456733 -0.000000 0.000000\n0.000000 7.135830 0.000000\n0.000000 0.000000 11.307374\nSb Te Cl O\n4 4 4 12\ndirect\n0.250000 0.920119 0.752803 Sb\n0.750000 0.079881 0.247197 Sb\n0.750000 0.420119 0.747197 Sb\n0.250000 0.579881 0.252803 Sb\n0.750000 0.826595 0.933329 Te\n0.750000 0.673405 0.433330 Te\n0.250000 0.173405 0.066670 Te\n0.250000 0.326595 0.566670 Te\n0.250000 0.600363 0.926080 Cl\n0.750000 0.399637 0.073920 Cl\n0.750000 0.100363 0.573919 Cl\n0.250000 0.899637 0.426080 Cl\n0.002342 0.499541 0.623365 O\n0.997657 0.999541 0.876635 O\n0.002342 0.000459 0.123365 O\n0.750000 0.797379 0.281809 O\n0.497658 0.499541 0.623365 O\n0.997657 0.500459 0.376635 O\n0.502342 0.500459 0.376635 O\n0.750000 0.702621 0.781808 O\n0.497658 0.000459 0.123365 O\n0.502342 0.999541 0.876635 O\n0.250000 0.202621 0.718191 O\n0.250000 0.297379 0.218191 O\n",
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{
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"id": "jvasp-24462",
"created_at": "2022-09-04T14:38:06.774923Z",
"updated_at": "2022-09-04T14:38:06.774948Z",
"structure_string": "Er6 Cu2 Si2 S14\n1.0\n4.890794 -8.471103 0.000000\n4.890794 8.471103 -0.000000\n-0.000000 0.000000 5.684697\nEr Cu Si S\n6 2 2 14\ndirect\n0.773747 0.131839 0.744844 Er\n0.641908 0.773747 0.244844 Er\n0.226252 0.868160 0.244844 Er\n0.131839 0.358091 0.244844 Er\n0.358091 0.226252 0.744844 Er\n0.868160 0.641908 0.744844 Er\n0.000000 0.000000 0.192114 Cu\n0.000000 0.000000 0.692114 Cu\n0.333333 0.666667 0.831921 Si\n0.666667 0.333333 0.331921 Si\n0.477101 0.896615 0.984070 S\n0.837215 0.098715 0.211989 S\n0.261499 0.162785 0.211989 S\n0.738500 0.837214 0.711989 S\n0.419513 0.522898 0.984070 S\n0.162785 0.901284 0.711989 S\n0.098715 0.261499 0.711989 S\n0.103384 0.580486 0.984070 S\n0.522898 0.103384 0.484070 S\n0.580486 0.477101 0.484070 S\n0.333333 0.666667 0.459834 S\n0.896615 0.419513 0.484070 S\n0.901284 0.738500 0.211989 S\n0.666667 0.333333 0.959835 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Er",
"Cu",
"Si",
"S"
],
"chemical_system": "Cu-Er-S-Si",
"density": 5.766380147524175,
"density_atomic": 0.050951220494951585,
"volume": 471.03876544778745,
"volume_molar": 11.819423953930002,
"formula_full": "Er6 Cu2 Si2 S14",
"formula_reduced": "Er3CuSiS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.9031099208333333,
"spacegroup": 173
}
]
}