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{
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{
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"structure_string": "V8 O8 F8\n1.0\n4.613674 -0.008737 0.000004\n-0.115877 9.352417 0.000014\n-0.000000 -0.000000 6.109553\nV O F\n8 8 8\ndirect\n0.999997 0.499999 -0.000001 V\n0.000001 0.000001 -0.000001 V\n0.999997 -0.000001 0.499998 V\n0.000000 0.500001 0.500000 V\n0.533414 0.233029 0.250723 V\n0.466583 0.266972 0.750721 V\n0.533415 0.733027 0.249276 V\n0.466585 0.766970 0.749277 V\n0.806882 0.590933 0.245324 O\n0.806881 0.090934 0.254674 O\n0.696192 0.843798 0.999206 O\n0.696192 0.343798 0.500792 O\n0.303806 0.656201 0.499207 O\n0.303807 0.156201 0.000792 O\n0.193120 0.909066 0.745323 O\n0.193118 0.409066 0.754675 O\n0.213979 0.398530 0.248638 F\n0.213980 0.898529 0.251362 F\n0.294550 0.154388 0.500391 F\n0.294550 0.654388 0.999608 F\n0.705449 0.345612 0.000389 F\n0.705450 0.845611 0.499608 F\n0.786019 0.101471 0.748636 F\n0.786018 0.601471 0.751360 F\n",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.728980 0.018558 -1.551593\n-0.406553 5.547622 -1.137425\n-0.094578 0.077562 7.480357\nLi Mn Co O\n7 2 3 12\ndirect\n0.506996 0.268264 0.005947 Li\n0.512666 0.424888 0.675888 Li\n0.502529 0.731421 0.001562 Li\n0.506219 0.913606 0.667372 Li\n0.488191 0.080972 0.329089 Li\n0.485619 0.580501 0.320560 Li\n-0.001914 0.501597 0.003059 Li\n0.001985 -0.002943 0.003595 Mn\n0.002703 0.173712 0.669343 Mn\n0.001426 0.667779 0.668980 Co\n0.997005 0.829657 0.329868 Co\n0.997421 0.334035 0.331032 Co\n0.227092 0.277870 0.165697 O\n0.778665 0.042522 0.171143 O\n0.773594 0.195155 0.829857 O\n0.769003 0.544094 0.183560 O\n0.771192 0.722287 0.834915 O\n0.782232 0.879051 0.506794 O\n0.780126 0.378169 0.509456 O\n0.232798 0.451333 0.815245 O\n0.210943 0.622857 0.489866 O\n0.223921 0.959707 0.828744 O\n0.220041 0.120746 0.493766 O\n0.229547 0.802713 0.164679 O\n",
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{
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"structure_string": "Li6 Ni4 Sn2 O12\n1.0\n5.873405 0.002175 1.361734\n3.240652 5.799416 -0.597930\n0.000067 0.054989 6.658022\nLi Ni Sn O\n6 4 2 12\ndirect\n0.750220 0.833392 0.335060 Li\n0.249779 0.833279 0.331609 Li\n0.753466 0.500009 0.974805 Li\n0.243256 0.525991 0.981061 Li\n0.756740 0.140679 0.685605 Li\n0.246525 0.166658 0.691860 Li\n0.510563 0.984298 0.993158 Ni\n0.489438 0.682370 0.673508 Ni\n0.005651 0.990377 0.994001 Ni\n0.994349 0.676292 0.672665 Ni\n0.000000 0.333334 0.333333 Sn\n0.500002 0.333333 0.333332 Sn\n0.864748 0.095906 0.351027 O\n0.647976 0.229454 0.006755 O\n0.121245 0.225521 0.006405 O\n0.878758 0.441147 0.660260 O\n0.352024 0.437216 0.659910 O\n0.646937 0.895431 0.675084 O\n0.122147 0.893959 0.669230 O\n0.877852 0.772711 -0.002564 O\n0.353066 0.771236 0.991581 O\n0.628365 0.578036 0.330468 O\n0.135251 0.570765 0.315639 O\n0.371634 0.088633 0.336198 O\n",
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{
"id": "jvasp-117347",
"created_at": "2022-09-04T14:38:26.483302Z",
"updated_at": "2022-09-04T14:38:26.483321Z",
"structure_string": "Sb4 Cl14 F6\n1.0\n7.476133 0.035048 6.368280\n3.616891 6.543080 6.368280\n0.048542 0.028785 12.698373\nSb Cl F\n4 14 6\ndirect\n0.243785 0.212183 0.821663 Sb\n0.787817 0.756215 0.178337 Sb\n0.011065 0.890586 0.276460 Sb\n0.109414 -0.011065 0.723540 Sb\n0.099341 0.450329 0.189279 Cl\n0.549670 0.900659 0.810721 Cl\n0.289891 0.135124 0.479326 Cl\n0.864876 0.710109 0.520674 Cl\n0.600743 0.650011 0.431863 Cl\n0.349989 0.399257 0.568137 Cl\n0.701269 0.697760 0.083765 Cl\n0.310649 0.605881 0.208363 Cl\n0.394118 0.689351 0.791637 Cl\n0.787255 0.282265 0.738899 Cl\n0.717735 0.212745 0.261101 Cl\n0.041077 0.839201 0.688024 Cl\n0.160799 -0.041077 0.311975 Cl\n0.302239 0.298731 0.916235 Cl\n0.119083 0.042452 0.038132 F\n0.144257 0.116838 0.787929 F\n0.883162 0.855743 0.212071 F\n-0.037603 0.423195 0.855231 F\n0.576805 0.037602 0.144768 F\n0.957547 0.880918 0.961868 F\n",
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"structure_string": "Na4 Dy2 P2 C2 O14\n1.0\n9.393520 0.000000 -0.193788\n0.000000 6.972251 0.000000\n0.014736 0.000000 5.028516\nNa Dy P C O\n4 2 2 2 14\ndirect\n0.208504 0.488108 0.233576 Na\n0.208504 0.011891 0.233576 Na\n0.791497 0.511891 0.766424 Na\n0.791497 0.988108 0.766424 Na\n0.374876 0.750000 0.771703 Dy\n0.625124 0.250000 0.228297 Dy\n0.411528 0.250000 0.695567 P\n0.588472 0.750000 0.304433 P\n0.082745 0.750000 0.730700 C\n0.917255 0.250000 0.269301 C\n0.829525 0.250000 0.472092 O\n0.654688 0.931979 0.185020 O\n0.654688 0.568021 0.185020 O\n0.576639 0.250000 0.755457 O\n0.604582 0.750000 0.613277 O\n0.395418 0.250000 0.386723 O\n0.147119 0.750000 0.963696 O\n0.345313 0.431979 0.814981 O\n0.345313 0.068021 0.814981 O\n0.170475 0.750000 0.527909 O\n0.852881 0.250000 0.036304 O\n0.050481 0.250000 0.300742 O\n0.423362 0.750000 0.244543 O\n0.949519 0.750000 0.699259 O\n",
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"structure_string": "Na12 Ni4 N8\n1.0\n5.609286 -0.000000 -6.163991\n-5.609287 5.609286 0.000000\n0.000000 0.000000 12.327982\nNa Ni N\n12 4 8\ndirect\n0.000000 0.500000 0.365502 Na\n0.418535 0.418535 0.709267 Na\n0.581466 0.081465 0.540733 Na\n0.418535 0.918535 0.959267 Na\n0.418535 -0.000000 0.709267 Na\n0.581466 -0.000000 0.290733 Na\n0.581466 0.581466 0.290733 Na\n0.581466 0.500000 0.540733 Na\n-0.000000 -0.000000 0.115502 Na\n0.000000 0.500000 0.134498 Na\n-0.000000 -0.000000 0.884498 Na\n0.418535 0.500000 0.959267 Na\n0.000000 0.500000 0.909803 Ni\n-0.000000 -0.000000 0.340196 Ni\n0.000000 0.500000 0.590196 Ni\n-0.000000 -0.000000 0.659803 Ni\n0.000000 0.787226 0.335555 N\n0.425549 0.712775 0.798329 N\n0.574451 0.287226 0.372781 N\n0.425549 0.212775 0.877219 N\n0.574451 0.787226 0.451671 N\n0.000000 0.287226 0.914445 N\n0.000000 0.712775 0.914445 N\n0.000000 0.212775 0.335555 N\n",
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"volume": 326.04471517155713,
"volume_molar": 8.181196536738437,
"formula_full": "Na2 Au2 S4 O16",
"formula_reduced": "NaAu(SO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.2145612141666664,
"spacegroup": 14
},
{
"id": "jvasp-59228",
"created_at": "2022-09-04T14:38:30.008052Z",
"updated_at": "2022-09-04T14:38:30.008067Z",
"structure_string": "V4 Te4 O16\n1.0\n0.000000 5.057316 0.020561\n4.947520 0.000000 0.000000\n0.000000 -3.600228 -12.241323\nV Te O\n4 4 16\ndirect\n0.389727 0.726845 0.932686 V\n0.610273 0.226845 0.567314 V\n0.610273 0.273155 0.067314 V\n0.389728 0.773155 0.432686 V\n0.175150 0.709428 0.666134 Te\n0.824850 0.209428 0.833866 Te\n0.824851 0.290572 0.333866 Te\n0.175150 0.790572 0.166134 Te\n0.743481 0.555147 0.017613 O\n0.256519 0.055147 0.482387 O\n0.366735 0.553031 0.567637 O\n0.633265 0.053031 0.932362 O\n0.633266 0.446969 0.432362 O\n0.366735 0.946969 0.067638 O\n0.439135 0.920077 0.298974 O\n0.060267 0.608285 0.336998 O\n0.560865 0.079923 0.701026 O\n0.439135 0.579923 0.798974 O\n0.743481 0.944853 0.517613 O\n0.939734 0.108286 0.163002 O\n0.939733 0.391714 0.663002 O\n0.060267 0.891714 0.836998 O\n0.560866 0.420077 0.201026 O\n0.256519 0.444853 0.982387 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"Te",
"O"
],
"chemical_system": "O-Te-V",
"density": 5.265922275179163,
"density_atomic": 0.07845034103773142,
"volume": 305.92601233507673,
"volume_molar": 7.676372951780534,
"formula_full": "V4 Te4 O16",
"formula_reduced": "VTeO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.4512909944444448,
"spacegroup": 14
}
]
}