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{
"id": "jvasp-110165",
"created_at": "2022-09-04T14:38:27.167146Z",
"updated_at": "2022-09-04T14:38:27.167156Z",
"structure_string": "Sr1 La1 Co1 O4\n1.0\n3.658777 0.000020 1.071098\n-0.313550 3.645335 1.071084\n0.007320 0.007977 6.759962\nSr La Co O\n1 1 1 4\ndirect\n0.359599 0.359597 0.280751 Sr\n0.639541 0.639543 0.721170 La\n0.992903 0.992902 0.014154 Co\n0.506613 0.006656 0.986735 O\n0.006656 0.506613 0.986736 O\n0.160793 0.160793 0.678314 O\n0.833899 0.833897 0.332138 O\n",
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{
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"updated_at": "2022-09-04T14:38:26.382184Z",
"structure_string": "Rb12 Sn2 Sb6 O1\n1.0\n12.392288 0.000000 0.000000\n-6.196144 10.732036 0.000000\n-0.000000 -0.000000 6.215280\nRb Sn Sb O\n12 2 6 1\ndirect\n0.454281 0.545720 0.250124 Rb\n0.222520 0.111259 0.728218 Rb\n0.888741 0.111259 0.728218 Rb\n0.777481 0.888741 0.271782 Rb\n0.111259 0.222520 0.271782 Rb\n0.111260 0.888741 0.271782 Rb\n0.888741 0.777481 0.728218 Rb\n0.545720 0.091439 0.749876 Rb\n0.545720 0.454281 0.749876 Rb\n0.091439 0.545720 0.250124 Rb\n0.454281 0.908561 0.250124 Rb\n0.908561 0.454281 0.749876 Rb\n0.333334 0.666667 0.752283 Sn\n0.666667 0.333333 0.247717 Sn\n0.590018 0.795009 0.758900 Sb\n0.795009 0.204992 0.241100 Sb\n0.795009 0.590018 0.241100 Sb\n0.409982 0.204992 0.241100 Sb\n0.204992 0.795009 0.758900 Sb\n0.204992 0.409982 0.758900 Sb\n0.000000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:30.361094Z",
"updated_at": "2022-09-04T14:38:30.361110Z",
"structure_string": "Yb1 Mn4 Cu3 O12\n1.0\n5.879649 0.000003 -2.078777\n-2.939809 5.091834 -2.078742\n-0.000027 -0.000004 6.236253\nYb Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Yb\n-0.000000 0.000001 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.500000 0.500000 0.499999 Mn\n1.000000 0.499999 -0.000001 Mn\n0.500000 0.000000 0.500000 Cu\n0.500000 0.499999 -0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.520878 0.821345 0.699529 O\n0.821342 0.300472 0.121817 O\n0.821344 0.699527 0.520869 O\n0.699527 0.520870 0.821343 O\n0.699525 0.878181 0.178656 O\n0.178655 0.300473 0.479130 O\n0.878184 0.178654 0.699533 O\n0.178658 0.699528 0.878182 O\n0.300473 0.479129 0.178656 O\n0.121815 0.821345 0.300466 O\n0.479121 0.178654 0.300469 O\n0.300474 0.121819 0.821343 O\n",
"nsites": 20,
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"density_atomic": 0.1071226579549381,
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"formula_full": "Yb1 Mn4 Cu3 O12",
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{
"id": "jvasp-45309",
"created_at": "2022-09-04T14:38:29.296938Z",
"updated_at": "2022-09-04T14:38:29.296949Z",
"structure_string": "Na2 Er2 P4 S12\n1.0\n6.870589 -0.021137 0.019367\n0.259062 7.062878 -0.049517\n0.345416 0.465865 9.107299\nNa Er P S\n2 2 4 12\ndirect\n0.465105 0.397611 0.271645 Na\n0.534895 0.602387 0.728355 Na\n0.976384 0.119333 0.746707 Er\n0.023617 0.880667 0.253293 Er\n0.349868 0.961418 0.971057 P\n0.650132 0.038582 0.028943 P\n0.932527 0.390483 0.434674 P\n0.067474 0.609517 0.565326 P\n0.700616 0.294448 0.929931 S\n0.299384 0.705552 0.070069 S\n0.351250 0.970023 0.747713 S\n0.145951 0.178929 0.437914 S\n0.701599 0.295299 0.561446 S\n0.836039 0.833021 0.947303 S\n0.870259 0.519341 0.238917 S\n0.298401 0.704700 0.438554 S\n0.648751 0.029976 0.252287 S\n0.129741 0.480658 0.761083 S\n0.854049 0.821070 0.562086 S\n0.163962 0.166979 0.052697 S\n",
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"spacegroup": 2
},
{
"id": "jvasp-117396",
"created_at": "2022-09-04T14:38:27.294923Z",
"updated_at": "2022-09-04T14:38:27.294943Z",
"structure_string": "Zn2 Cu2 Si4 O12\n1.0\n6.528099 -0.008921 1.888233\n-0.130080 6.526809 1.888233\n-0.028826 -0.029366 5.278862\nZn Cu Si O\n2 2 4 12\ndirect\n0.763046 0.236954 0.749999 Zn\n0.236954 0.763046 0.249999 Zn\n0.895607 0.104393 0.249999 Cu\n0.104393 0.895607 0.749999 Cu\n0.386594 0.216171 0.243415 Si\n0.783829 0.613406 0.256584 Si\n0.216171 0.386594 0.743415 Si\n0.613406 0.783829 0.756584 Si\n0.790575 0.967661 0.634393 O\n0.032338 0.209424 0.865606 O\n0.137518 0.614930 0.626962 O\n0.385069 0.862482 0.873037 O\n0.862482 0.385070 0.373037 O\n0.677321 0.615816 0.011313 O\n0.322679 0.384183 0.988686 O\n0.615816 0.677321 0.511313 O\n0.209424 0.032339 0.365606 O\n0.384184 0.322679 0.488686 O\n0.614930 0.137518 0.126962 O\n0.967661 0.790576 0.134392 O\n",
"nsites": 20,
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"elements": [
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"spacegroup": 15
},
{
"id": "jvasp-117421",
"created_at": "2022-09-04T14:38:27.381073Z",
"updated_at": "2022-09-04T14:38:27.381097Z",
"structure_string": "Li3 Y1 Ni2 O6\n1.0\n5.218352 0.011899 -0.778855\n2.857840 4.368008 0.774255\n0.004848 -0.006262 5.128341\nLi Y Ni O\n3 1 2 6\ndirect\n0.195463 0.195662 0.499987 Li\n0.473606 0.473305 0.500126 Li\n0.808313 0.807892 0.500161 Li\n0.003606 0.003462 0.000139 Y\n0.336100 0.336159 -0.000036 Ni\n0.667442 0.667538 -0.000078 Ni\n0.292897 0.693041 0.765627 O\n0.087261 0.560502 0.230434 O\n0.428308 0.953727 0.230457 O\n0.953551 0.428087 0.769475 O\n0.560526 0.087240 0.769547 O\n0.692923 0.293389 0.234160 O\n",
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],
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"density_atomic": 0.10276103396486783,
"volume": 116.7757810232095,
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"formula_full": "Li3 Y1 Ni2 O6",
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"formula_anonymous": "AB2C3D6",
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},
{
"id": "jvasp-112327",
"created_at": "2022-09-04T14:38:26.373781Z",
"updated_at": "2022-09-04T14:38:26.373804Z",
"structure_string": "Li3 Ti3 Co3 F18\n1.0\n8.624911 -0.000000 0.000000\n-4.312455 7.469393 0.000000\n-0.000000 -0.000000 4.598238\nLi Ti Co F\n3 3 3 18\ndirect\n0.683268 0.000000 0.500000 Li\n0.000000 0.683268 0.500000 Li\n0.316732 0.316732 0.500000 Li\n0.338882 0.000000 -0.000000 Ti\n0.000000 0.338882 -0.000000 Ti\n0.661118 0.661118 -0.000000 Ti\n0.333334 0.666666 0.497672 Co\n0.666667 0.333333 0.502329 Co\n0.000000 0.000000 0.000000 Co\n0.122078 0.886826 0.244079 F\n0.772356 0.561727 0.249363 F\n0.210629 0.438273 0.750638 F\n0.789371 0.227644 0.249363 F\n0.438273 0.210629 0.249363 F\n0.886826 0.122078 0.755922 F\n0.877922 0.764748 0.755922 F\n0.235252 0.113174 0.755922 F\n0.554260 0.450390 0.752437 F\n0.113174 0.235252 0.244079 F\n0.896130 0.445740 0.752437 F\n0.227644 0.789371 0.750638 F\n0.445740 0.896130 0.247563 F\n0.549610 0.103870 0.752437 F\n0.450390 0.554260 0.247563 F\n0.103870 0.549610 0.247563 F\n0.764748 0.877922 0.244079 F\n0.561727 0.772356 0.750638 F\n",
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"formula_full": "Li3 Ti3 Co3 F18",
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{
"id": "jvasp-34407",
"created_at": "2022-09-04T14:38:08.690623Z",
"updated_at": "2022-09-04T14:38:08.690649Z",
"structure_string": "Pr6 Si4 Cl2 O16\n1.0\n6.488877 -0.000000 -0.000000\n-3.244438 7.068846 -1.049807\n-0.000000 0.005002 8.875686\nPr Si Cl O\n6 4 2 16\ndirect\n0.079785 0.370587 0.171150 Pr\n0.290802 0.370587 0.671150 Pr\n0.574487 -0.000000 0.750000 Pr\n0.920215 0.629413 0.828851 Pr\n0.709199 0.629413 0.328850 Pr\n0.425513 -0.000000 0.250000 Pr\n0.396132 0.683638 0.974544 Si\n0.603869 0.316363 0.025456 Si\n0.712494 0.316362 0.525457 Si\n0.287506 0.683638 0.474544 Si\n0.024941 -0.000000 0.750000 Cl\n0.975060 -0.000000 0.250000 Cl\n0.295916 0.476288 0.418820 O\n0.593030 0.710939 0.853942 O\n0.406971 0.289061 0.146059 O\n0.549324 0.845480 0.467674 O\n0.767302 0.308458 0.345444 O\n0.117910 0.710939 0.353941 O\n0.819628 0.523712 0.081180 O\n0.541157 0.308458 0.845444 O\n0.232698 0.691542 0.654556 O\n0.704084 0.523712 0.581180 O\n0.703846 0.154520 0.032326 O\n0.180372 0.476288 0.918820 O\n0.450676 0.154520 0.532327 O\n0.458844 0.691542 0.154556 O\n0.882091 0.289061 0.646059 O\n0.296155 0.845480 0.967674 O\n",
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"formula_full": "Pr6 Si4 Cl2 O16",
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{
"id": "jvasp-117435",
"created_at": "2022-09-04T14:38:27.441964Z",
"updated_at": "2022-09-04T14:38:27.441983Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n4.440173 -0.025613 -0.000049\n-0.166395 11.446259 -0.000070\n0.000068 0.000031 4.780455\nLi V O F\n4 4 4 12\ndirect\n0.010869 0.055372 0.253292 Li\n0.989128 0.944628 0.746709 Li\n0.510870 0.555373 0.246707 Li\n0.489130 0.444628 0.753289 Li\n0.030352 0.684843 0.724265 V\n0.969648 0.315156 0.275735 V\n0.469645 0.815156 0.224266 V\n0.530352 0.184843 0.775736 V\n0.740743 0.298325 0.565503 O\n0.759256 0.201675 0.065503 O\n0.240743 0.798325 0.934495 O\n0.259254 0.701675 0.434495 O\n0.747090 0.931536 0.092202 F\n0.237905 0.193529 0.428113 F\n0.252908 0.068464 0.907798 F\n0.259432 0.933128 0.413002 F\n0.240565 0.566871 0.913001 F\n0.247091 0.431536 0.407797 F\n0.262097 0.306471 0.928112 F\n0.737903 0.693529 0.071888 F\n0.759433 0.433129 0.086995 F\n0.752907 0.568464 0.592199 F\n0.740566 0.066871 0.586997 F\n0.762094 0.806472 0.571887 F\n",
"nsites": 24,
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{
"id": "jvasp-117342",
"created_at": "2022-09-04T14:38:26.368490Z",
"updated_at": "2022-09-04T14:38:26.368523Z",
"structure_string": "U6 Al8 Fe5 Si9\n1.0\n10.209228 0.012822 -4.414004\n-0.496789 3.998724 -10.367032\n0.000328 -0.012822 11.122580\nU Al Fe Si\n6 8 5 9\ndirect\n0.872715 0.872714 -0.000001 U\n0.127285 0.127285 -0.000000 U\n0.189145 0.874758 0.314386 U\n0.439628 0.125241 0.314386 U\n0.560373 0.874758 0.685614 U\n0.810856 0.125241 0.685614 U\n0.150834 0.000000 0.150834 Al\n0.263980 0.763980 0.500000 Al\n0.736020 0.236019 0.500000 Al\n0.849166 0.000000 0.849166 Al\n0.336453 0.500000 0.836453 Al\n0.617121 0.617120 -0.000000 Al\n0.382879 0.382879 -0.000000 Al\n0.663547 0.499999 0.163547 Al\n0.028388 0.713559 0.314829 Fe\n0.601270 0.286440 0.314829 Fe\n0.000000 0.500000 0.500000 Fe\n0.971612 0.286440 0.685171 Fe\n0.398731 0.713559 0.685171 Fe\n0.933711 0.588507 0.345202 Si\n0.871215 0.739493 0.131720 Si\n0.392227 0.260506 0.131720 Si\n0.607774 0.739493 0.868279 Si\n0.128786 0.260506 0.868280 Si\n0.066290 0.411492 0.654798 Si\n0.243305 0.588508 0.654798 Si\n0.756695 0.411491 0.345202 Si\n0.500000 0.000000 0.500000 Si\n",
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{
"id": "jvasp-109236",
"created_at": "2022-09-04T14:38:27.555941Z",
"updated_at": "2022-09-04T14:38:27.555961Z",
"structure_string": "K2 Hg1 Sb1 F6\n1.0\n5.767211 -0.000000 3.329701\n1.922404 5.437378 3.329701\n-0.000000 -0.000000 6.659401\nK Hg Sb F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.773274 0.226726 0.226726 F\n0.226725 0.226726 0.773274 F\n0.226725 0.773275 0.773274 F\n0.226725 0.773275 0.226726 F\n0.773274 0.226726 0.773274 F\n0.773274 0.773275 0.226726 F\n",
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},
{
"id": "jvasp-45909",
"created_at": "2022-09-04T14:38:09.503957Z",
"updated_at": "2022-09-04T14:38:09.503980Z",
"structure_string": "Li2 Ti4 V1 O8\n1.0\n2.883261 -5.070117 -0.000000\n2.992026 5.056379 0.045812\n2.918183 -1.695377 4.837674\nLi Ti V O\n2 4 1 8\ndirect\n0.000000 -0.000000 0.500000 Li\n0.500000 -0.000001 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 -0.000000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.000001 0.500000 0.499999 Ti\n0.500000 -0.000000 0.000000 V\n0.994897 0.247088 0.751759 O\n0.514730 0.254951 0.225491 O\n0.992574 0.242344 0.257196 O\n0.500434 0.247088 0.751759 O\n0.499568 0.752912 0.248240 O\n0.007427 0.757655 0.742802 O\n0.485271 0.745049 0.774508 O\n0.005105 0.752912 0.248240 O\n",
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"volume_molar": 5.759617038176806,
"formula_full": "Li2 Ti4 V1 O8",
"formula_reduced": "Li2Ti4VO8",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 3.153445035555556,
"spacegroup": 12
}
]
}