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{
"id": "jvasp-119047",
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"structure_string": "Mg8 Si4 Se16\n1.0\n6.288293 -0.000000 0.000000\n0.000000 7.840880 0.000000\n-0.000000 -0.000000 13.425355\nMg Si Se\n8 4 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.493358 0.750000 0.231000 Mg\n0.006642 0.750000 0.730999 Mg\n0.506642 0.250000 0.769000 Mg\n0.993357 0.250000 0.269000 Mg\n0.405799 0.250000 0.088770 Si\n0.094200 0.250000 0.588770 Si\n0.594200 0.750000 0.911229 Si\n0.905799 0.750000 0.411230 Si\n0.247194 0.019465 0.168017 Se\n0.252806 0.480535 0.668016 Se\n0.247194 0.480535 0.168017 Se\n0.252806 0.019465 0.668016 Se\n0.752806 0.980535 0.831983 Se\n0.747194 0.519465 0.331983 Se\n0.255222 0.250000 0.930927 Se\n0.232143 0.750000 0.907424 Se\n0.744777 0.750000 0.069073 Se\n0.755222 0.750000 0.569073 Se\n0.767857 0.250000 0.092576 Se\n0.732143 0.250000 0.592576 Se\n0.747194 0.980535 0.331983 Se\n0.267857 0.750000 0.407424 Se\n0.244777 0.250000 0.430927 Se\n0.752806 0.519465 0.831983 Se\n",
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{
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"structure_string": "Mn4 Tl4 O4 F16\n1.0\n7.689823 -0.186250 1.399126\n4.484675 6.249460 1.399126\n0.212805 0.105982 8.179185\nMn Tl O F\n4 4 4 16\ndirect\n0.000001 0.500000 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.250022 0.749978 0.250001 Mn\n0.749979 0.250021 0.750001 Mn\n0.637171 0.137140 0.375669 Tl\n0.862860 0.362829 0.124332 Tl\n0.362830 0.862860 0.624332 Tl\n0.137141 0.637170 0.875670 Tl\n0.499087 -0.001007 0.798443 O\n0.001007 0.500913 0.701558 O\n0.500914 0.001006 0.201558 O\n-0.001006 0.499086 0.298443 O\n0.490855 0.632720 0.343479 F\n0.367281 0.509146 0.156522 F\n0.867243 0.009181 0.656525 F\n-0.009181 0.132756 0.843476 F\n0.132757 -0.009182 0.343476 F\n0.009182 0.867243 0.156525 F\n0.759964 0.740056 0.000045 F\n0.354543 0.854507 0.052908 F\n0.240036 0.259944 -0.000044 F\n0.740057 0.759963 0.500045 F\n0.645458 0.145492 0.947094 F\n0.854508 0.354542 0.552908 F\n0.632721 0.490854 0.843479 F\n0.145493 0.645457 0.447093 F\n0.259944 0.240036 0.499956 F\n0.509146 0.367280 0.656523 F\n",
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{
"id": "jvasp-117174",
"created_at": "2022-09-04T14:38:48.665187Z",
"updated_at": "2022-09-04T14:38:48.665212Z",
"structure_string": "Y4 Ga18 Ir6\n1.0\n7.572701 0.004755 0.000000\n-3.774928 6.564735 0.000000\n-0.000000 0.000000 9.517489\nY Ga Ir\n4 18 6\ndirect\n0.997272 0.669326 0.250000 Y\n0.002728 0.330674 0.750000 Y\n0.669326 0.997272 0.250000 Y\n0.330674 0.002728 0.750000 Y\n0.453618 0.661104 0.750000 Ga\n0.546382 0.338896 0.250000 Ga\n0.661104 0.453618 0.750000 Ga\n0.338896 0.546382 0.250000 Ga\n0.332039 0.332039 0.932361 Ga\n0.667961 0.667961 0.067639 Ga\n0.667961 0.667961 0.432361 Ga\n0.332039 0.332039 0.567639 Ga\n0.334569 0.999059 0.080820 Ga\n0.665431 0.000941 0.580820 Ga\n0.999059 0.334570 0.419180 Ga\n0.334569 0.999059 0.419180 Ga\n0.000940 0.665430 0.580820 Ga\n0.000940 0.665430 0.919180 Ga\n0.999059 0.334570 0.080820 Ga\n0.870960 0.870960 0.750000 Ga\n0.129040 0.129040 0.250000 Ga\n0.665431 0.000941 0.919180 Ga\n0.000000 0.000000 0.000000 Ir\n0.671073 0.328927 -0.000000 Ir\n0.328926 0.671073 -0.000000 Ir\n0.328926 0.671073 0.500000 Ir\n0.671073 0.328927 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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{
"id": "jvasp-116820",
"created_at": "2022-09-04T14:38:49.854776Z",
"updated_at": "2022-09-04T14:38:49.854787Z",
"structure_string": "Li8 V4 O4 F12\n1.0\n5.862072 -0.004363 0.000000\n-0.154895 8.459350 0.000021\n-0.000013 0.000000 5.817730\nLi V O F\n8 4 4 12\ndirect\n0.506896 -0.001320 0.500000 Li\n0.006836 0.498711 -0.000000 Li\n0.999006 0.007418 0.500000 Li\n0.498957 0.507400 -0.000000 Li\n0.219983 0.117100 -0.000000 Li\n0.720007 0.617103 0.500000 Li\n0.275742 0.371290 0.500000 Li\n0.775737 0.871288 -0.000001 Li\n0.245815 0.749995 0.738918 V\n0.245816 0.749995 0.261082 V\n0.745810 0.249996 0.238919 V\n0.745810 0.249996 0.761080 V\n0.470806 0.757527 0.500000 O\n0.970798 0.257539 0.000001 O\n0.052599 0.745980 0.000000 O\n0.552599 0.245968 0.499999 O\n0.992472 0.245945 0.500001 F\n0.492471 0.745935 0.000000 F\n0.491152 0.254607 -0.000001 F\n-0.008844 0.754619 0.499999 F\n0.755461 0.011712 0.743636 F\n0.255426 0.511712 0.243641 F\n0.755459 0.011712 0.256363 F\n0.255425 0.511712 0.756359 F\n0.744426 0.489017 0.232717 F\n0.244450 0.989014 0.732715 F\n0.744426 0.489017 0.767284 F\n0.244448 0.989015 0.267285 F\n",
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{
"id": "jvasp-120749",
"created_at": "2022-09-04T14:38:49.262802Z",
"updated_at": "2022-09-04T14:38:49.262834Z",
"structure_string": "Li8 V4 O8 F8\n1.0\n5.821688 -0.000247 -0.000059\n0.000247 5.914526 0.051551\n0.000085 -0.040706 8.265792\nLi V O F\n8 4 8 8\ndirect\n0.244952 0.258293 0.383741 Li\n0.244954 0.741708 0.116258 Li\n0.259730 0.500000 0.750001 Li\n0.507569 0.256617 0.993937 Li\n0.507574 0.743382 0.506066 Li\n0.745712 0.499999 0.250000 Li\n0.742668 0.249088 0.611900 Li\n0.742670 0.750911 0.888099 Li\n0.031577 0.242992 0.978450 V\n0.031582 0.757007 0.521548 V\n0.226001 0.000001 0.750000 V\n0.740430 -0.000001 0.249999 V\n0.779028 0.025737 0.032545 O\n0.779029 0.974262 0.467455 O\n0.219902 0.537513 0.497202 O\n0.219899 0.462488 0.002797 O\n0.004535 0.762951 0.740716 O\n0.246262 0.012137 0.982160 O\n0.004533 0.237048 0.759283 O\n0.246265 0.987863 0.517840 O\n0.985118 0.248513 0.244291 F\n0.478828 0.242239 0.749844 F\n0.478829 0.757762 0.750156 F\n0.516704 0.244704 0.255680 F\n0.516705 0.755294 0.244320 F\n0.756914 0.527920 0.493315 F\n0.756912 0.472079 0.006685 F\n0.985120 0.751487 0.255708 F\n",
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{
"id": "jvasp-117012",
"created_at": "2022-09-04T14:38:46.042838Z",
"updated_at": "2022-09-04T14:38:46.042850Z",
"structure_string": "Na2 Cd2 Rh8 O16\n1.0\n3.087859 -0.000000 0.000000\n0.000000 9.101029 0.065857\n-0.000000 -0.013475 10.890796\nNa Cd Rh O\n2 2 8 16\ndirect\n0.250000 0.734946 0.842160 Na\n0.750000 0.265055 0.157841 Na\n0.250000 0.236507 0.660922 Cd\n0.750000 0.763494 0.339079 Cd\n0.750000 0.410426 0.901557 Rh\n0.750000 0.908213 0.601326 Rh\n0.250000 0.091788 0.398674 Rh\n0.250000 0.589575 0.098444 Rh\n0.750000 0.949297 0.115704 Rh\n0.250000 0.557336 0.617809 Rh\n0.250000 0.050703 0.884297 Rh\n0.750000 0.442665 0.382191 Rh\n0.250000 0.385501 0.024529 O\n0.250000 0.804465 0.163297 O\n0.250000 0.305652 0.336205 O\n0.750000 0.116797 0.526987 O\n0.750000 0.614499 0.975472 O\n0.250000 0.883204 0.473014 O\n0.750000 0.548484 0.214340 O\n0.250000 0.586216 0.430520 O\n0.250000 0.451517 0.785660 O\n0.250000 0.968522 0.708928 O\n0.750000 0.413785 0.569481 O\n0.750000 0.914720 0.931456 O\n0.750000 0.694348 0.663796 O\n0.250000 0.085281 0.068545 O\n0.750000 0.031478 0.291073 O\n0.750000 0.195536 0.836703 O\n",
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{
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"created_at": "2022-09-04T14:38:48.911840Z",
"updated_at": "2022-09-04T14:38:48.911858Z",
"structure_string": "Cr4 Ag8 O16\n1.0\n5.568876 -0.000000 0.000000\n0.000000 6.950971 0.000000\n-0.000000 -0.000000 10.014255\nCr Ag O\n4 8 16\ndirect\n0.025044 0.750000 0.317808 Cr\n0.525044 0.250000 0.182192 Cr\n0.974957 0.250000 0.682193 Cr\n0.474956 0.750000 0.817808 Cr\n0.992572 0.750000 0.640363 Ag\n0.492572 0.250000 0.859638 Ag\n0.507429 0.750000 0.140362 Ag\n0.007429 0.250000 0.359638 Ag\n0.500000 0.000000 0.500000 Ag\n-0.000000 0.500000 -0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.151177 0.554140 0.385851 O\n0.348824 0.554140 0.885852 O\n0.848824 0.445860 0.614149 O\n0.348824 0.945860 0.885852 O\n0.848824 0.054140 0.614149 O\n0.651177 0.445860 0.114149 O\n0.769213 0.750000 0.850079 O\n0.582872 0.250000 0.348787 O\n0.230788 0.250000 0.149921 O\n0.730788 0.750000 0.350079 O\n0.417129 0.750000 0.651213 O\n0.917129 0.250000 0.848787 O\n0.151177 0.945860 0.385851 O\n0.082871 0.750000 0.151213 O\n0.269213 0.250000 0.649922 O\n0.651177 0.054140 0.114149 O\n",
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{
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"created_at": "2022-09-04T14:38:49.124522Z",
"updated_at": "2022-09-04T14:38:49.124548Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.046477 -0.000201 -0.000105\n0.000269 8.115140 -2.609497\n0.000182 -0.006872 8.329274\nLi Co P O\n4 4 4 16\ndirect\n0.827841 0.986556 0.108771 Li\n0.172160 0.986556 0.608772 Li\n0.321691 0.497325 0.251024 Li\n0.678309 0.497326 0.751023 Li\n0.326885 0.247001 0.486482 Co\n0.176865 0.741581 0.847164 Co\n0.673114 0.247001 0.986482 Co\n0.823136 0.741581 0.347163 Co\n0.183591 0.369217 0.862967 P\n0.816408 0.369216 0.362966 P\n0.681994 0.864594 0.729114 P\n0.318007 0.864595 0.229115 P\n0.881168 0.394953 0.894354 O\n0.118831 0.394952 0.394354 O\n0.305179 0.519871 0.821328 O\n0.694821 0.519871 0.321327 O\n0.244893 0.216068 0.709844 O\n0.755107 0.216068 0.209844 O\n0.807457 0.710267 0.761814 O\n0.815063 0.897748 0.574812 O\n0.380443 0.836268 0.696325 O\n0.619559 0.836269 0.196325 O\n0.682761 0.345302 0.521792 O\n0.317238 0.345301 0.021793 O\n0.260462 0.012052 0.387994 O\n0.184938 0.897749 0.074813 O\n0.192545 0.710266 0.261815 O\n0.739538 0.012052 0.887993 O\n",
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{
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"created_at": "2022-09-04T14:38:49.231971Z",
"updated_at": "2022-09-04T14:38:49.231993Z",
"structure_string": "Hf16 Mo10 S2\n1.0\n8.383994 0.020651 0.000000\n-3.457469 7.637911 0.000000\n0.000000 0.000000 8.428715\nHf Mo S\n16 10 2\ndirect\n0.180768 0.390778 0.192458 Hf\n0.458503 0.541496 0.500000 Hf\n0.097865 0.548097 0.500000 Hf\n0.557486 0.442513 -0.000000 Hf\n0.204636 0.795363 0.809878 Hf\n0.609222 0.819231 0.807542 Hf\n0.180768 0.390778 0.807542 Hf\n0.793695 0.206305 0.695110 Hf\n0.451903 0.902134 0.500000 Hf\n0.816667 0.605690 0.704324 Hf\n0.793695 0.206305 0.304889 Hf\n0.394309 0.183333 0.295676 Hf\n0.816667 0.605690 0.295676 Hf\n0.204636 0.795363 0.190122 Hf\n0.609222 0.819231 0.192458 Hf\n0.394309 0.183333 0.704324 Hf\n0.889458 0.446093 -0.000000 Mo\n0.553907 0.110541 -0.000000 Mo\n0.111278 0.888722 0.500000 Mo\n0.779225 0.892607 0.500000 Mo\n0.107392 0.220775 0.500000 Mo\n0.895581 0.780878 -0.000000 Mo\n0.219122 0.104419 -0.000000 Mo\n0.999092 0.000908 0.753612 Mo\n0.999092 0.000908 0.246387 Mo\n0.877570 0.122429 -0.000000 Mo\n0.359354 0.640646 -0.000000 S\n0.645260 0.354739 0.500000 S\n",
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{
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"created_at": "2022-09-04T14:38:49.701316Z",
"updated_at": "2022-09-04T14:38:49.701341Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.185338 -0.012093 2.043935\n9.791844 2.803756 2.043935\n0.037342 0.005218 8.029426\nLi Mn Co O\n8 2 4 14\ndirect\n0.574885 0.574889 0.239354 Li\n0.709514 0.709518 0.629359 Li\n0.855994 0.855998 0.071000 Li\n0.005514 0.005515 0.499837 Li\n0.145509 0.145511 0.923175 Li\n0.282773 0.282775 0.363960 Li\n0.428034 0.428037 0.774507 Li\n0.139836 0.139837 0.435648 Li\n0.000690 0.000690 0.000001 Mn\n0.713753 0.713757 0.152386 Mn\n0.572156 0.572160 0.710925 Co\n0.856441 0.856446 0.569024 Co\n0.285638 0.285640 0.854860 Co\n0.428828 0.428831 0.285118 Co\n0.291860 0.291862 0.613647 O\n0.565071 0.565075 0.964928 O\n0.717331 0.717335 0.373548 O\n0.850708 0.850714 0.811834 O\n0.994668 0.994673 0.242224 O\n0.134307 0.134309 0.686308 O\n0.281261 0.281263 0.098230 O\n0.420719 0.420722 0.525998 O\n0.569704 0.569708 0.481383 O\n0.721353 0.721357 0.897005 O\n0.865134 0.865139 0.325153 O\n0.003441 0.003442 0.761335 O\n0.150936 0.150937 0.170842 O\n0.433896 0.433898 0.038433 O\n",
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"energy_above_hull": 2.5552181100985223,
"spacegroup": 8
},
{
"id": "jvasp-119628",
"created_at": "2022-09-04T14:38:49.711478Z",
"updated_at": "2022-09-04T14:38:49.711507Z",
"structure_string": "Ce2 Fe18 Si8\n1.0\n6.728167 0.000000 -3.764654\n-2.106461 6.389918 -3.764654\n0.034490 0.047685 7.956235\nCe Fe Si\n2 18 8\ndirect\n0.750000 0.750000 0.500001 Ce\n0.250000 0.250000 0.500000 Ce\n0.500000 -0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.948202 0.448201 0.644855 Fe\n0.696653 0.196653 0.644855 Fe\n0.196653 0.948202 0.644855 Fe\n0.448202 0.696653 0.644855 Fe\n0.303347 0.803347 0.355146 Fe\n0.803347 0.051798 0.355145 Fe\n0.051798 0.551798 0.355145 Fe\n0.066810 0.802140 0.000001 Fe\n0.551799 0.303347 0.355145 Fe\n0.697860 0.433190 0.000001 Fe\n0.197860 0.066810 0.000000 Fe\n0.802141 0.933190 0.000001 Fe\n0.302140 0.566810 0.000001 Fe\n0.566811 0.697860 0.000001 Fe\n0.933190 0.197860 0.000001 Fe\n0.433190 0.302140 0.000001 Fe\n0.205886 0.705886 0.751752 Si\n0.954134 0.794114 0.248249 Si\n0.294114 0.454133 0.248248 Si\n0.794114 0.294114 0.248248 Si\n0.454134 0.954134 0.248248 Si\n0.045867 0.205885 0.751752 Si\n0.705886 0.545866 0.751753 Si\n0.545867 0.045866 0.751752 Si\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ce-Fe-Si",
"density": 7.279580775647322,
"density_atomic": 0.08128344809352729,
"volume": 344.47357557694056,
"volume_molar": 7.408815572231552,
"formula_full": "Ce2 Fe18 Si8",
"formula_reduced": "CeFe9Si4",
"formula_anonymous": "AB4C9",
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"spacegroup": 140
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{
"id": "jvasp-119447",
"created_at": "2022-09-04T14:38:49.732521Z",
"updated_at": "2022-09-04T14:38:49.732539Z",
"structure_string": "Ca4 Er8 S16\n1.0\n3.861004 -0.000000 0.000000\n0.000000 12.855952 0.000000\n-0.000000 -0.000000 13.024101\nCa Er S\n4 8 16\ndirect\n0.250000 0.368974 0.582911 Ca\n0.250000 0.868974 0.917089 Ca\n0.749999 0.631026 0.417089 Ca\n0.749999 0.131026 0.082911 Ca\n0.749999 0.353351 0.297660 Er\n0.749999 0.853351 0.202339 Er\n0.250000 0.146649 0.797660 Er\n0.250000 0.646649 0.702339 Er\n0.749999 0.892976 0.583696 Er\n0.250000 0.607024 0.083696 Er\n0.250000 0.107024 0.416304 Er\n0.749999 0.392976 0.916304 Er\n0.250000 0.470500 0.382373 S\n0.250000 0.534744 0.882031 S\n0.250000 0.034744 0.617969 S\n0.749999 0.029500 0.882372 S\n0.749999 0.529500 0.617627 S\n0.250000 0.970499 0.117627 S\n0.749999 0.242427 0.474789 S\n0.250000 0.717012 0.262962 S\n0.250000 0.757573 0.525211 S\n0.250000 0.257573 0.974789 S\n0.749999 0.282988 0.737038 S\n0.749999 0.782988 0.762962 S\n0.749999 0.965256 0.382031 S\n0.250000 0.217012 0.237038 S\n0.749999 0.742427 0.025211 S\n0.749999 0.465256 0.117969 S\n",
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"formula_full": "Ca4 Er8 S16",
"formula_reduced": "Ca(ErS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
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}