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{
"id": "jvasp-119683",
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"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n7.387239 0.019769 0.076491\n0.122001 7.386258 0.076491\n0.039747 0.039201 10.546718\nZr Cr Ag S\n4 4 4 16\ndirect\n-0.000125 0.249704 0.624781 Zr\n0.749704 -0.000125 0.374781 Zr\n0.499875 0.749704 0.124781 Zr\n0.249704 0.499875 0.874781 Zr\n0.000059 0.750066 0.625068 Cr\n0.750066 0.500059 0.875068 Cr\n0.250066 0.000059 0.375068 Cr\n0.500059 0.250066 0.125068 Cr\n0.985123 0.515195 0.250161 Ag\n0.485123 0.015195 0.750161 Ag\n0.515195 0.485123 0.500161 Ag\n0.015195 0.985123 0.000161 Ag\n0.772363 0.516214 0.644273 S\n0.992805 0.269668 0.868588 S\n0.227943 0.983841 0.605919 S\n0.516214 0.272363 0.894273 S\n0.269667 0.492805 0.118588 S\n0.507013 0.730135 0.881210 S\n0.730135 0.007013 0.131210 S\n0.769668 0.992805 0.618588 S\n0.272363 0.016214 0.144273 S\n0.492805 0.769668 0.368588 S\n0.727943 0.483841 0.105919 S\n0.016214 0.772363 0.394273 S\n0.983841 0.727943 0.855919 S\n0.007013 0.230135 0.381210 S\n0.483841 0.227943 0.355919 S\n0.230135 0.507013 0.631210 S\n",
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{
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"structure_string": "Cd1 H20 C12 O4\n1.0\n3.895679 -0.029548 -0.468594\n-0.485041 4.629219 -0.501600\n-0.096905 -0.371969 17.442470\nCd H C O\n1 20 12 4\ndirect\n0.234795 0.276480 0.141151 Cd\n0.066053 0.731214 0.457523 H\n0.046023 0.124211 0.363051 H\n0.779170 0.640235 0.997571 H\n0.067975 0.958685 0.870678 H\n0.942168 0.526485 0.787963 H\n0.620185 0.403872 0.643096 H\n0.222360 0.464091 0.675578 H\n0.325065 0.258955 0.501067 H\n0.927772 0.331377 0.532016 H\n0.687082 0.134350 0.031778 H\n0.640833 0.185166 0.388153 H\n0.398207 0.346469 0.889868 H\n0.176820 0.058234 0.977571 H\n0.679603 0.008278 0.727542 H\n0.289199 0.075985 0.762751 H\n0.382364 0.883842 0.591407 H\n-0.017349 0.948560 0.621945 H\n0.835091 0.634886 0.295167 H\n0.245992 0.694042 0.370279 H\n0.670500 0.823588 0.481881 H\n0.031993 0.909925 0.928664 C\n0.817353 0.681150 0.938624 C\n0.624463 0.470474 0.875137 C\n0.709212 0.410087 0.802997 C\n0.513913 0.181313 0.740853 C\n0.394546 0.295458 0.664233 C\n0.815063 0.015616 0.381845 C\n0.096799 0.158432 0.523024 C\n0.907043 0.913462 0.461286 C\n0.646209 0.773924 0.315946 C\n0.494048 0.903049 0.244108 C\n0.210251 0.054255 0.600871 C\n0.394584 0.577688 0.341877 O\n0.251753 0.758178 0.194031 O\n0.614829 0.159009 0.237800 O\n0.714682 0.270226 0.080013 O\n",
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{
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"created_at": "2022-09-04T14:38:45.014474Z",
"updated_at": "2022-09-04T14:38:45.014501Z",
"structure_string": "Ca1 Ti4 Pd3 O12\n1.0\n6.156472 -0.000000 -2.176641\n-3.078236 5.331661 -2.176641\n-0.000000 -0.000000 6.529924\nCa Ti Pd O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.499999 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Pd\n-0.000000 0.500000 0.500000 Pd\n0.499999 0.500000 0.000000 Pd\n0.884172 0.705624 0.178548 O\n0.527075 0.705624 0.821451 O\n0.178548 0.472924 0.294376 O\n0.821451 0.115827 0.294376 O\n0.178547 0.884173 0.705624 O\n0.705624 0.178548 0.884173 O\n0.294376 0.178548 0.472924 O\n0.294375 0.821452 0.115827 O\n0.115826 0.294376 0.821451 O\n0.705623 0.821452 0.527076 O\n0.821451 0.527076 0.705624 O\n0.472924 0.294376 0.178548 O\n",
"nsites": 20,
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{
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"created_at": "2022-09-04T14:38:50.324901Z",
"updated_at": "2022-09-04T14:38:50.324912Z",
"structure_string": "Ta1 Nb1 Cu3 O8\n1.0\n5.224224 0.001239 0.672442\n2.020361 4.866462 1.553497\n-0.005859 0.019609 6.029318\nTa Nb Cu O\n1 1 3 8\ndirect\n0.776717 0.464717 0.349240 Ta\n0.220623 0.537687 0.653130 Nb\n0.999973 0.001052 0.001204 Cu\n0.544909 0.925802 0.760043 Cu\n0.455655 0.075603 0.238354 Cu\n0.763148 0.800485 0.098408 O\n0.240728 0.197148 0.904105 O\n0.737890 0.255363 0.165317 O\n0.261699 0.748845 0.834718 O\n0.827491 0.683082 0.596021 O\n0.168286 0.313096 0.401090 O\n0.637359 0.262307 0.633668 O\n0.365514 0.734815 0.364703 O\n",
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{
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"created_at": "2022-09-04T14:38:46.754144Z",
"updated_at": "2022-09-04T14:38:46.754163Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n5.836435 0.042010 2.430111\n0.738866 6.259239 0.661606\n0.030158 0.076222 6.787829\nLi Fe P O\n2 2 4 14\ndirect\n0.705164 0.011892 0.825341 Li\n0.294836 0.988112 0.174659 Li\n0.097349 0.649995 0.774565 Fe\n0.902652 0.350010 0.225436 Fe\n0.347732 0.396898 0.347552 P\n0.652268 0.603106 0.652449 P\n0.213634 0.133475 0.767877 P\n0.786367 0.866530 0.232123 P\n0.950929 0.668793 0.120262 O\n0.400160 0.584030 0.794844 O\n0.599841 0.415974 0.205156 O\n0.778888 0.397703 0.539472 O\n0.635438 0.785834 0.470923 O\n0.049071 0.331213 0.879739 O\n0.383274 0.039347 0.867494 O\n0.364563 0.214171 0.529077 O\n0.935388 0.028981 0.252685 O\n0.779184 0.691755 0.769628 O\n0.616726 0.960659 0.132507 O\n0.221112 0.602302 0.460529 O\n0.220816 0.308250 0.230372 O\n0.064612 0.971024 0.747315 O\n",
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{
"id": "jvasp-113118",
"created_at": "2022-09-04T14:38:46.756882Z",
"updated_at": "2022-09-04T14:38:46.756907Z",
"structure_string": "Ba1 Sr4 Fe5 O10\n1.0\n3.894599 -0.000000 0.000000\n0.000000 3.894599 0.000000\n-0.000000 -0.000000 17.967849\nBa Sr Fe O\n1 4 5 10\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.500000 0.207535 Sr\n0.500000 0.500000 0.402622 Sr\n0.500000 0.500000 0.597378 Sr\n0.500000 0.500000 0.792465 Sr\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.305632 Fe\n0.000000 0.000000 0.694368 Fe\n0.000000 0.000000 0.886597 Fe\n0.000000 0.000000 0.113403 Fe\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.887625 O\n-0.000000 0.500000 0.112375 O\n-0.000000 0.500000 0.305759 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.694241 O\n0.500000 0.000000 0.887625 O\n0.500000 0.000000 0.112375 O\n0.500000 0.000000 0.305759 O\n0.500000 0.000000 0.694241 O\n",
"nsites": 20,
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{
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"created_at": "2022-09-04T14:38:45.018674Z",
"updated_at": "2022-09-04T14:38:45.018701Z",
"structure_string": "Be2 B1 H3 O5\n1.0\n4.438238 -0.002348 0.058709\n-2.219286 3.859425 -0.180725\n0.022628 0.015050 5.280912\nBe B H O\n2 1 3 5\ndirect\n0.326825 0.657434 0.393325 Be\n0.665365 0.334951 0.599649 Be\n0.995601 0.995044 0.501420 B\n0.542849 0.466207 0.992227 H\n0.927199 0.469895 0.989694 H\n0.434309 0.869235 0.016131 H\n0.678586 0.353872 0.914628 O\n0.305591 -0.004365 0.506901 O\n0.686510 0.685653 0.498995 O\n-0.004651 0.303487 0.498774 O\n0.313413 0.637179 0.087439 O\n",
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{
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"created_at": "2022-09-04T14:38:46.765230Z",
"updated_at": "2022-09-04T14:38:46.765257Z",
"structure_string": "Li4 Al4 Ni4 O12\n1.0\n5.328401 -0.040994 -1.664262\n2.201105 5.095653 -1.922470\n0.083142 -0.024111 8.757941\nLi Al Ni O\n4 4 4 12\ndirect\n0.941552 0.132511 0.376855 Li\n0.441551 0.632512 0.876860 Li\n0.558447 0.367490 0.123142 Li\n0.058447 0.867490 0.623144 Li\n0.627185 0.786450 0.376085 Al\n0.127186 0.286452 0.876085 Al\n0.872813 0.713550 0.123915 Al\n0.372813 0.213549 0.623915 Al\n0.281497 0.463974 0.370296 Ni\n0.218503 0.036029 0.129705 Ni\n0.781495 0.963971 0.870295 Ni\n0.718502 0.536027 0.629704 Ni\n0.860841 0.021190 0.115897 O\n0.942504 0.789643 0.359341 O\n0.442503 0.289643 0.859342 O\n0.557494 0.710357 0.140658 O\n0.057496 0.210357 0.640658 O\n0.327636 0.095749 0.385180 O\n0.827634 0.595749 0.885180 O\n0.172364 0.404253 0.114819 O\n0.672362 0.904252 0.614819 O\n0.639159 0.478810 0.384102 O\n0.139159 0.978810 0.884102 O\n0.360838 0.521192 0.615898 O\n",
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{
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"created_at": "2022-09-04T14:38:43.383871Z",
"updated_at": "2022-09-04T14:38:43.383896Z",
"structure_string": "Sn1 H22 C12 O6\n1.0\n5.084717 0.105081 -0.433346\n0.214683 6.243026 0.968398\n-1.254071 0.045518 11.396652\nSn H C O\n1 22 12 6\ndirect\n0.677309 0.594035 0.091253 Sn\n0.111154 0.854968 0.413691 H\n0.116434 0.584844 0.229476 H\n0.155945 0.987338 0.540407 H\n0.516584 0.193806 0.461485 H\n0.192950 0.249043 0.368871 H\n0.299036 0.003191 0.234672 H\n0.627931 0.935721 0.321737 H\n0.134810 0.025085 0.724080 H\n-0.166031 0.175228 0.649833 H\n0.316151 0.330952 0.590398 H\n0.942401 0.580180 0.936294 H\n0.602691 0.545065 0.711929 H\n0.341501 0.734370 0.708268 H\n0.140606 0.208926 0.973773 H\n0.935595 0.029082 0.036161 H\n0.692608 0.192174 0.840905 H\n0.771448 0.921007 0.830387 H\n0.307843 0.330070 0.816503 H\n-0.000929 0.480309 0.767318 H\n0.043498 0.526345 0.557916 H\n0.667124 0.849847 0.572922 H\n0.547988 0.659052 0.481989 H\n0.857584 0.075643 0.840220 C\n0.488751 0.763737 0.542841 C\n0.130621 0.359709 0.742552 C\n0.419749 0.627118 0.653407 C\n0.048083 0.057960 0.962824 C\n0.220049 0.457699 0.627367 C\n0.357735 0.124051 0.402380 C\n0.464665 0.062752 0.295018 C\n0.260349 0.929677 0.474563 C\n0.560493 0.249188 0.222495 C\n0.266004 0.880560 0.992790 C\n-0.010884 0.152248 0.733240 C\n0.412475 0.431795 0.193478 O\n0.761638 0.530680 0.939585 O\n0.963942 0.692835 0.210420 O\n0.242320 0.696515 0.961901 O\n0.490450 0.911371 0.061845 O\n0.778415 0.244114 0.185287 O\n",
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{
"id": "jvasp-112746",
"created_at": "2022-09-04T14:38:43.817319Z",
"updated_at": "2022-09-04T14:38:43.817338Z",
"structure_string": "Ba4 La2 Mn4 O14\n1.0\n5.592398 -0.000003 0.000030\n0.000021 10.434851 -2.795924\n-0.000030 0.000038 5.592329\nBa La Mn O\n4 2 4 14\ndirect\n-0.000000 0.363089 0.681525 Ba\n0.500000 0.363082 0.181523 Ba\n0.500000 0.636911 0.818476 Ba\n-0.000000 0.636918 0.318478 Ba\n-0.000000 0.000004 0.499993 La\n0.500000 -0.000004 0.000007 La\n-0.000000 0.814097 0.907067 Mn\n0.500000 0.185903 0.592934 Mn\n0.500000 0.814104 0.407073 Mn\n-0.000000 0.185896 0.092928 Mn\n0.250000 0.172628 0.336312 O\n0.749997 0.172622 0.836298 O\n0.249996 0.827379 0.663703 O\n0.750000 0.827372 0.163689 O\n0.250000 0.827372 0.163689 O\n0.750004 0.827378 0.663703 O\n0.999999 -0.000003 0.000019 O\n0.500000 0.370649 0.685296 O\n0.500000 0.629360 0.314717 O\n0.000000 0.629351 0.814705 O\n0.749999 0.172629 0.336311 O\n0.500001 0.000004 0.499982 O\n-0.000000 0.370640 0.185284 O\n0.250004 0.172622 0.836299 O\n",
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{
"id": "jvasp-112218",
"created_at": "2022-09-04T14:38:46.780862Z",
"updated_at": "2022-09-04T14:38:46.780884Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.241135 -0.005424 0.848472\n1.440230 5.592356 1.656063\n0.161042 -0.154706 7.276919\nSn H C F\n2 8 4 4\ndirect\n0.446696 0.595574 0.479221 Sn\n0.159683 0.109162 0.984497 Sn\n0.093299 0.488726 0.136073 H\n0.494025 0.270813 0.279576 H\n0.827812 0.197193 0.405581 H\n0.766555 0.539379 0.007678 H\n0.626390 0.922713 0.585272 H\n0.356498 0.690448 0.894269 H\n0.968643 0.837787 0.824626 H\n0.233733 0.055533 0.513913 H\n0.689637 0.336447 0.302949 C\n0.903964 0.412703 0.117186 C\n0.378081 0.902088 0.602978 C\n0.219379 0.852883 0.809177 C\n0.151753 0.834716 0.242201 F\n-0.015412 0.519457 0.551947 F\n0.462724 0.336566 0.746982 F\n0.622037 0.030227 0.062348 F\n",
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],
"chemical_system": "C-F-H-Sn",
"density": 3.5513027499632526,
"density_atomic": 0.1041773329968523,
"volume": 172.78230764982115,
"volume_molar": 5.780663208360265,
"formula_full": "Sn2 H8 C4 F4",
"formula_reduced": "SnH4(CF)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 2.870783585,
"spacegroup": 1
},
{
"id": "jvasp-111929",
"created_at": "2022-09-04T14:38:52.201596Z",
"updated_at": "2022-09-04T14:38:52.201623Z",
"structure_string": "Li4 Co3 Cu1 O8\n1.0\n4.956264 -0.015694 2.974455\n1.676305 4.664204 2.974455\n-0.022392 -0.015694 5.780263\nLi Co Cu O\n4 3 1 8\ndirect\n0.000000 0.000000 0.499999 Li\n0.000001 0.500000 -0.000001 Li\n0.499999 0.000000 -0.000000 Li\n0.500000 0.500000 0.499999 Li\n0.000001 0.500000 0.499999 Co\n0.500000 0.000001 0.499999 Co\n0.500000 0.500000 -0.000001 Co\n0.000000 0.000000 0.000000 Cu\n0.753254 0.753254 0.267194 O\n0.753253 0.267196 0.753252 O\n0.267196 0.753254 0.753252 O\n0.258331 0.258331 0.258330 O\n0.741669 0.741670 0.741667 O\n0.732804 0.246747 0.246745 O\n0.246747 0.732804 0.246745 O\n0.246746 0.246747 0.732803 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Li-O",
"density": 4.899810429736585,
"density_atomic": 0.11919006983119144,
"volume": 134.23937096992017,
"volume_molar": 5.052552421966983,
"formula_full": "Li4 Co3 Cu1 O8",
"formula_reduced": "Li4Co3CuO8",
"formula_anonymous": "AB3C4D8",
"energy_above_hull": 2.358600071875,
"spacegroup": 166
}
]
}