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{
"id": "jvasp-88739",
"created_at": "2022-09-04T14:35:59.559993Z",
"updated_at": "2022-09-04T14:35:59.560020Z",
"structure_string": "K2 La2 Si2 S8\n1.0\n6.297995 0.000000 -1.973285\n0.000000 6.583366 0.000000\n-0.026370 0.000000 8.620182\nK La Si S\n2 2 2 8\ndirect\n0.720928 0.250000 0.932350 K\n0.279073 0.750000 0.067651 K\n0.766869 0.250000 0.446376 La\n0.233132 0.750000 0.553624 La\n0.210397 0.250000 0.308830 Si\n0.789604 0.750000 0.691170 Si\n0.001035 0.496671 0.731465 S\n-0.001035 0.996671 0.268535 S\n-0.001035 0.503330 0.268535 S\n0.001035 0.003329 0.731465 S\n0.405810 0.250000 0.154819 S\n0.594191 0.750000 0.845181 S\n0.391481 0.250000 0.562687 S\n0.608519 0.750000 0.437314 S\n",
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"structure_string": "Na12 Fe2 Se8\n1.0\n9.284241 0.000000 -0.000000\n-4.642121 8.040389 0.000000\n0.000000 0.000000 7.159764\nNa Fe Se\n12 2 8\ndirect\n0.147211 0.852789 0.541681 Na\n0.470833 0.529168 0.869715 Na\n0.529167 0.058334 0.369716 Na\n0.470833 0.941666 0.869715 Na\n0.058334 0.529168 0.869715 Na\n0.529167 0.470833 0.369716 Na\n0.941666 0.470833 0.369716 Na\n0.705578 0.852789 0.541681 Na\n0.147211 0.294422 0.541681 Na\n0.852789 0.705578 0.041682 Na\n0.294422 0.147211 0.041682 Na\n0.852789 0.147211 0.041682 Na\n0.333333 0.666667 0.252934 Fe\n0.666667 0.333333 0.752933 Fe\n0.625348 0.812674 0.144190 Se\n0.333333 0.666667 0.598503 Se\n0.666667 0.333333 0.098503 Se\n0.187326 0.812674 0.144190 Se\n0.374652 0.187326 0.644190 Se\n0.812674 0.625348 0.644190 Se\n0.187326 0.374652 0.144190 Se\n0.812674 0.187326 0.644190 Se\n",
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{
"id": "jvasp-88741",
"created_at": "2022-09-04T14:36:06.114163Z",
"updated_at": "2022-09-04T14:36:06.114184Z",
"structure_string": "Ba4 Sc8 Te16\n1.0\n4.297208 0.000000 0.000000\n-0.000000 13.399938 0.000000\n0.000000 0.000000 15.640352\nBa Sc Te\n4 8 16\ndirect\n0.750000 0.762676 0.327772 Ba\n0.750000 0.262676 0.172228 Ba\n0.250000 0.737324 0.827771 Ba\n0.250000 0.237324 0.672228 Ba\n0.250000 0.580401 0.096480 Sc\n0.750000 0.419599 0.903520 Sc\n0.250000 0.056009 0.890365 Sc\n0.750000 0.919599 0.596480 Sc\n0.750000 0.943991 0.109635 Sc\n0.250000 0.556009 0.609635 Sc\n0.750000 0.443991 0.390365 Sc\n0.250000 0.080401 0.403520 Sc\n0.250000 0.878141 0.473729 Te\n0.750000 0.121859 0.526271 Te\n0.250000 0.378141 0.026271 Te\n0.750000 0.621859 0.973729 Te\n0.250000 0.797014 0.148997 Te\n0.750000 0.202986 0.851003 Te\n0.250000 0.297014 0.351003 Te\n0.250000 0.588149 0.426350 Te\n0.750000 0.411851 0.573650 Te\n0.750000 0.911851 0.926349 Te\n0.250000 0.971645 0.715533 Te\n0.750000 0.028355 0.284467 Te\n0.250000 0.471645 0.784467 Te\n0.750000 0.528355 0.215533 Te\n0.750000 0.702986 0.648997 Te\n0.250000 0.088149 0.073650 Te\n",
"nsites": 28,
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{
"id": "jvasp-88743",
"created_at": "2022-09-04T14:36:09.997028Z",
"updated_at": "2022-09-04T14:36:09.997038Z",
"structure_string": "Tb24 Al12 Si4\n1.0\n9.939638 -0.092635 -5.183811\n-6.262898 9.259772 -0.842390\n-0.062655 0.092635 11.210012\nTb Al Si\n24 12 4\ndirect\n0.740964 0.570276 0.438370 Tb\n0.836979 0.668489 0.168490 Tb\n0.500000 0.831510 0.668490 Tb\n0.868093 0.438370 0.697406 Tb\n0.868093 0.929723 0.670687 Tb\n0.131906 0.802593 0.061629 Tb\n0.740964 0.670687 0.802593 Tb\n0.259036 0.429724 0.561629 Tb\n0.163020 0.331510 0.831510 Tb\n0.740964 0.302593 0.170687 Tb\n0.868094 0.170687 0.429723 Tb\n0.131906 0.561630 0.302594 Tb\n0.131906 0.070277 0.329312 Tb\n0.868094 0.197406 0.938370 Tb\n0.259036 0.329312 0.197406 Tb\n0.500000 0.649013 0.149013 Tb\n0.500000 0.149013 0.649013 Tb\n0.740964 0.938370 0.070276 Tb\n0.500000 0.168490 0.331510 Tb\n0.500000 0.350987 0.850987 Tb\n0.259035 0.697406 0.829312 Tb\n0.259036 0.061630 0.929723 Tb\n0.131906 0.829312 0.570276 Tb\n0.500000 0.850987 0.350987 Tb\n0.260848 0.880424 0.380424 Al\n0.739151 0.119576 0.619576 Al\n0.500000 0.380424 0.119576 Al\n0.500000 0.617462 0.473764 Al\n0.500000 0.973764 0.117462 Al\n0.500000 0.026236 0.882537 Al\n0.143698 0.117463 0.617462 Al\n0.856301 0.882537 0.382537 Al\n0.143698 0.526236 0.026236 Al\n0.500000 0.382538 0.526236 Al\n0.856301 0.473764 0.973764 Al\n0.500000 0.619576 0.880424 Al\n-0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n-0.000000 0.250000 0.250000 Si\n-0.000000 0.750000 0.750000 Si\n",
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"spacegroup": 140
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{
"id": "jvasp-88744",
"created_at": "2022-09-04T14:36:15.284652Z",
"updated_at": "2022-09-04T14:36:15.284673Z",
"structure_string": "Li4 Cu8 O8\n1.0\n2.881536 -0.000000 0.000000\n0.000000 5.709600 0.000000\n0.000000 0.000000 12.542180\nLi Cu O\n4 8 8\ndirect\n0.750001 0.868611 0.429301 Li\n0.250000 0.131389 0.570699 Li\n0.750001 0.368611 0.070699 Li\n0.250000 0.631389 0.929301 Li\n0.250000 0.122075 0.257747 Cu\n0.750001 0.377925 0.757747 Cu\n0.250000 0.622075 0.242253 Cu\n0.750001 0.877844 0.097613 Cu\n0.250000 0.122156 0.902387 Cu\n0.250000 0.622156 0.597613 Cu\n0.750001 0.377844 0.402387 Cu\n0.750001 0.877925 0.742253 Cu\n0.750001 0.866512 0.592290 O\n0.750001 0.366512 0.907709 O\n0.250000 0.633488 0.092291 O\n0.750001 0.882034 0.890767 O\n0.250000 0.117966 0.109233 O\n0.750001 0.382034 0.609233 O\n0.250000 0.617966 0.390767 O\n0.250000 0.133488 0.407709 O\n",
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"volume": 206.3491873089454,
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"formula_full": "Li4 Cu8 O8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 62
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{
"id": "jvasp-88745",
"created_at": "2022-09-04T14:36:19.450959Z",
"updated_at": "2022-09-04T14:36:19.450978Z",
"structure_string": "Tb12 S12 N4\n1.0\n3.843405 0.000000 0.000000\n-0.000000 11.963740 0.000000\n0.000000 0.000000 12.878831\nTb S N\n12 12 4\ndirect\n0.749999 0.931738 0.369037 Tb\n0.749999 0.431738 0.130963 Tb\n0.250000 0.568262 0.869037 Tb\n0.749999 0.286361 0.360390 Tb\n0.250000 0.713639 0.639610 Tb\n0.749999 0.786361 0.139610 Tb\n0.250000 0.213639 0.860389 Tb\n0.749999 0.452615 0.643196 Tb\n0.250000 0.547385 0.356804 Tb\n0.749999 0.952615 0.856804 Tb\n0.250000 0.047385 0.143196 Tb\n0.250000 0.068262 0.630962 Tb\n0.749999 0.907108 0.600308 S\n0.250000 0.274942 0.191710 S\n0.749999 0.725058 0.808290 S\n0.749999 0.134005 0.991513 S\n0.250000 0.865995 0.008486 S\n0.749999 0.634005 0.508486 S\n0.250000 0.365995 0.491513 S\n0.250000 0.592892 0.100308 S\n0.250000 0.092892 0.399692 S\n0.749999 0.407108 0.899692 S\n0.749999 0.225058 0.691710 S\n0.250000 0.774942 0.308290 S\n0.250000 0.535841 0.701832 N\n0.749999 0.964159 0.201832 N\n0.250000 0.035841 0.798168 N\n0.749999 0.464159 0.298168 N\n",
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"volume": 592.1879436036165,
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{
"id": "jvasp-88747",
"created_at": "2022-09-04T14:35:42.741898Z",
"updated_at": "2022-09-04T14:35:42.741924Z",
"structure_string": "Tl4 Zn4 P4 O16\n1.0\n5.506686 0.000000 0.000000\n0.000000 8.804755 -0.108466\n0.000000 -0.016182 8.810385\nTl Zn P O\n4 4 4 16\ndirect\n0.994919 0.997621 0.813211 Tl\n0.001981 0.495134 0.680251 Tl\n0.501981 0.504866 0.319749 Tl\n0.494918 0.002379 0.186789 Tl\n0.006790 0.826088 0.403342 Zn\n0.506790 0.173912 0.596658 Zn\n0.974850 0.328534 0.074742 Zn\n0.474850 0.671465 0.925258 Zn\n0.005334 0.190731 0.400624 P\n0.505335 0.809268 0.599376 P\n0.976686 0.692730 0.069795 P\n0.476686 0.307270 0.930205 P\n0.494622 0.466120 0.007512 O\n0.994622 0.533880 -0.007513 O\n0.928312 0.676381 0.242104 O\n0.217242 0.780404 0.041783 O\n0.717242 0.219596 0.958217 O\n0.855219 0.200588 0.549767 O\n0.355219 0.799412 0.450233 O\n0.408899 0.686491 0.709201 O\n0.908900 0.313509 0.290799 O\n0.766108 0.782781 0.994018 O\n0.266108 0.217219 0.005982 O\n0.777174 0.775198 0.564657 O\n0.277174 0.224802 0.435343 O\n0.428312 0.323619 0.757896 O\n0.479868 0.967915 0.676766 O\n0.979868 0.032085 0.323234 O\n",
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{
"id": "jvasp-88749",
"created_at": "2022-09-04T14:35:50.612561Z",
"updated_at": "2022-09-04T14:35:50.612588Z",
"structure_string": "Li2 Al2 Mo4 O16\n1.0\n6.231425 -0.018090 -2.356794\n-2.010816 6.781074 -0.054945\n0.015970 -0.053710 7.189055\nLi Al Mo O\n2 2 4 16\ndirect\n0.730039 0.553063 0.243474 Li\n0.269960 0.446937 0.756527 Li\n0.907736 0.099436 0.824004 Al\n0.092264 0.900563 0.175998 Al\n0.167181 0.423301 0.210601 Mo\n0.832819 0.576699 0.789401 Mo\n0.322732 0.966849 0.716472 Mo\n0.677268 0.033151 0.283530 Mo\n0.250603 0.425318 0.465641 O\n0.749397 0.574681 0.534361 O\n0.748271 0.040450 0.546356 O\n0.590794 0.484335 0.836585 O\n0.782308 0.275719 0.239427 O\n0.217691 0.724281 0.760574 O\n0.025063 0.624289 0.153752 O\n0.974937 0.375710 0.846250 O\n0.379329 0.946742 0.153060 O\n0.620671 0.053258 0.846942 O\n0.078163 0.153492 0.110806 O\n0.921837 0.846508 0.889196 O\n0.184806 0.131260 0.777606 O\n0.815194 0.868740 0.222396 O\n0.409206 0.515665 0.163417 O\n0.251729 0.959550 0.453646 O\n",
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"spacegroup": 2
},
{
"id": "jvasp-88753",
"created_at": "2022-09-04T14:35:59.109463Z",
"updated_at": "2022-09-04T14:35:59.109490Z",
"structure_string": "Tl4 Fe4 Br12\n1.0\n3.919334 0.000000 0.000000\n-0.000000 9.256743 0.000000\n0.000000 0.000000 15.148554\nTl Fe Br\n4 4 12\ndirect\n0.749999 0.559957 0.172078 Tl\n0.250000 0.440043 0.827922 Tl\n0.749999 0.059957 0.327922 Tl\n0.250000 0.940043 0.672078 Tl\n0.250000 0.155732 0.054699 Fe\n0.749999 0.844268 0.945301 Fe\n0.749999 0.344268 0.554699 Fe\n0.250000 0.655732 0.445301 Fe\n0.749999 0.725838 0.794603 Br\n0.749999 0.322679 0.997968 Br\n0.749999 0.225838 0.705396 Br\n0.250000 0.774162 0.294603 Br\n0.749999 0.973611 0.101248 Br\n0.250000 0.026388 0.898751 Br\n0.749999 0.473611 0.398752 Br\n0.250000 0.526388 0.601248 Br\n0.250000 0.177321 0.497968 Br\n0.749999 0.822679 0.502031 Br\n0.250000 0.677321 0.002031 Br\n0.250000 0.274162 0.205396 Br\n",
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{
"id": "jvasp-88755",
"created_at": "2022-09-04T14:36:04.574178Z",
"updated_at": "2022-09-04T14:36:04.574194Z",
"structure_string": "Ga10 Ge1 Pb3 O20\n1.0\n4.991126 0.007225 1.347539\n1.924641 9.263648 2.753244\n0.020979 -0.008667 9.853896\nGa Ge Pb O\n10 1 3 20\ndirect\n0.165291 0.577655 0.149856 Ga\n0.834710 0.422346 0.850144 Ga\n0.165291 0.149856 0.577655 Ga\n0.500000 0.633098 0.366902 Ga\n0.500000 0.366902 0.633098 Ga\n0.659178 0.993657 0.721432 Ga\n0.340823 0.278568 0.006343 Ga\n0.340823 0.006344 0.278568 Ga\n0.659178 0.721432 0.993656 Ga\n0.834710 0.850144 0.422345 Ga\n0.000000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Pb\n0.329667 0.723200 0.723200 Pb\n0.670334 0.276800 0.276800 Pb\n0.103857 0.684292 0.455508 O\n0.896143 0.544492 0.315708 O\n0.010593 0.007512 0.719339 O\n0.989408 0.280661 0.992488 O\n0.989408 0.992489 0.280661 O\n0.010593 0.719339 0.007512 O\n0.434530 0.661722 0.172962 O\n0.565471 0.827038 0.338278 O\n0.565471 0.338279 0.827038 O\n0.497883 0.904356 0.904356 O\n0.649265 0.604909 0.876200 O\n0.350736 0.123801 0.395091 O\n0.350736 0.395091 0.123800 O\n0.649265 0.876200 0.604909 O\n0.502118 0.095644 0.095644 O\n0.103857 0.455508 0.684292 O\n0.615062 0.566837 0.566837 O\n0.384939 0.433163 0.433163 O\n0.434530 0.172962 0.661722 O\n0.896144 0.315708 0.544492 O\n",
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{
"id": "jvasp-88757",
"created_at": "2022-09-04T14:36:15.254921Z",
"updated_at": "2022-09-04T14:36:15.254947Z",
"structure_string": "Li9 S3 N1\n1.0\n5.467999 -0.000000 0.000000\n-0.000000 5.467999 -0.000000\n-0.000000 -0.000000 5.467999\nLi S N\n9 3 1\ndirect\n0.783461 0.216539 0.783461 Li\n0.216539 0.216539 0.216539 Li\n0.783461 0.783461 0.783461 Li\n0.216539 0.783461 0.216539 Li\n0.783461 0.216539 0.216539 Li\n0.783461 0.783461 0.216539 Li\n0.500000 0.500000 0.500000 Li\n0.216539 0.783461 0.783461 Li\n0.216539 0.216539 0.783461 Li\n0.500000 0.500000 0.000000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 N\n",
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],
"chemical_system": "Li-N-S",
"density": 1.7538096996952668,
"density_atomic": 0.07951664958738544,
"volume": 163.48777353494438,
"volume_molar": 7.573433728972598,
"formula_full": "Li9 S3 N1",
"formula_reduced": "Li9S3N",
"formula_anonymous": "AB3C9",
"energy_above_hull": 1.52434025,
"spacegroup": 221
},
{
"id": "jvasp-88760",
"created_at": "2022-09-04T14:36:22.030161Z",
"updated_at": "2022-09-04T14:36:22.030194Z",
"structure_string": "Cu6 S6\n1.0\n3.355393 0.000000 0.000000\n-1.677696 2.905856 0.000000\n-0.000000 0.000000 18.693231\nCu S\n6 6\ndirect\n0.333332 0.666668 0.083323 Cu\n0.666666 0.333333 0.916676 Cu\n0.666666 0.333333 0.583323 Cu\n0.666666 0.333333 0.250000 Cu\n0.333332 0.666668 0.750000 Cu\n0.333332 0.666668 0.416677 Cu\n0.000000 0.000000 0.166659 S\n0.000000 0.000000 0.666659 S\n0.000000 0.000000 0.333341 S\n0.000000 0.000000 0.000000 S\n0.000000 0.000000 0.833341 S\n0.000000 0.000000 0.500000 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cu",
"S"
],
"chemical_system": "Cu-S",
"density": 5.226444614293655,
"density_atomic": 0.06583841849263615,
"volume": 182.26440237689135,
"volume_molar": 9.14684905542432,
"formula_full": "Cu6 S6",
"formula_reduced": "CuS",
"formula_anonymous": "AB",
"energy_above_hull": 0.494880225,
"spacegroup": 194
}
]
}