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{
"id": "jvasp-119256",
"created_at": "2022-09-04T14:38:50.167625Z",
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"structure_string": "Li6 Mn2 Co6 O16\n1.0\n5.648495 0.022163 -0.040810\n-2.854672 4.719462 -1.668482\n0.071602 -0.025429 9.778982\nLi Mn Co O\n6 2 6 16\ndirect\n0.750014 0.499998 0.249990 Li\n0.250017 0.499992 0.750011 Li\n0.999899 0.500015 -0.000074 Li\n0.500096 0.499984 0.500061 Li\n0.000081 0.499999 0.499965 Li\n0.499900 0.500003 0.000056 Li\n0.999981 0.000017 0.000004 Mn\n0.500020 -0.000018 0.499994 Mn\n0.749995 -0.000006 0.249997 Co\n0.249997 -0.000005 0.249999 Co\n0.000009 -0.000012 0.499998 Co\n0.250006 0.000005 0.750002 Co\n0.750001 0.000004 0.750000 Co\n0.499993 0.000015 0.000002 Co\n0.856409 0.215994 0.119177 O\n0.356436 0.215968 0.619170 O\n0.143571 0.784040 0.880830 O\n0.643590 0.783999 0.380820 O\n0.640470 0.784037 0.880829 O\n0.140493 0.784013 0.380824 O\n0.394916 0.789812 0.128219 O\n0.888943 0.777864 0.127882 O\n0.605066 0.210200 0.871776 O\n0.105076 0.210178 0.371775 O\n0.611047 0.222121 0.372111 O\n0.111043 0.222150 0.872113 O\n0.388962 0.777862 0.627888 O\n0.859533 0.215969 0.619172 O\n0.894936 0.789807 0.628228 O\n0.359505 0.215981 0.119177 O\n",
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"structure_string": "Li6 Mn2 Co6 O16\n1.0\n5.647581 0.047738 -0.080193\n-2.886770 4.710215 -1.638799\n0.140933 -0.045873 9.778324\nLi Mn Co O\n6 2 6 16\ndirect\n0.749933 0.500032 0.249993 Li\n0.249992 0.499970 0.750007 Li\n0.000039 0.500028 -0.000010 Li\n0.499993 0.499975 0.500050 Li\n-0.000004 0.500031 0.499988 Li\n0.500030 0.499975 -0.000029 Li\n0.000006 0.000018 0.000003 Mn\n0.499997 -0.000017 0.499996 Mn\n0.249995 -0.000008 0.749998 Co\n0.249997 0.000001 0.249999 Co\n-0.000002 -0.000012 0.499999 Co\n0.750004 0.000008 0.250000 Co\n0.750004 -0.000002 0.750000 Co\n0.500004 0.000015 0.000005 Co\n0.856382 0.215983 0.119184 O\n0.356381 0.215954 0.619183 O\n0.143621 0.784036 0.880819 O\n0.643616 0.784023 0.380813 O\n0.640517 0.784041 0.880824 O\n0.140521 0.784026 0.380807 O\n0.394961 0.789821 0.128207 O\n0.888985 0.777882 0.127873 O\n0.605053 0.210196 0.871785 O\n0.105041 0.210183 0.371795 O\n0.611008 0.222120 0.372127 O\n0.111022 0.222137 0.872120 O\n0.388982 0.777855 0.627877 O\n0.859481 0.215950 0.619178 O\n0.894948 0.789797 0.628212 O\n0.359480 0.215978 0.119192 O\n",
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{
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"created_at": "2022-09-04T14:36:42.116052Z",
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"structure_string": "H18 C16 N2\n1.0\n5.260260 -0.023842 -1.056874\n-1.461076 6.735197 -1.960450\n-0.355180 -0.035289 8.934371\nH C N\n18 16 2\ndirect\n0.582699 0.359713 0.261419 H\n0.727836 0.069615 0.118191 H\n0.314316 0.538746 0.644874 H\n0.314356 0.538729 0.144871 H\n0.452554 0.244772 0.001855 H\n0.452565 0.244803 0.501881 H\n0.820832 0.799957 0.263557 H\n0.820738 0.799961 0.763506 H\n0.374013 0.943779 0.789782 H\n0.727791 0.069638 0.618197 H\n0.641204 0.607781 0.005185 H\n0.641149 0.607745 0.505147 H\n0.180560 0.937683 0.597817 H\n0.180646 0.937685 0.097850 H\n0.071342 0.668132 0.279110 H\n0.071248 0.668137 0.779097 H\n0.582705 0.359752 0.761447 H\n0.374077 0.943807 0.289829 H\n0.856659 0.171488 0.734735 C\n0.856686 0.171473 0.234731 C\n0.774984 0.335103 0.813588 C\n0.774982 0.335079 0.313572 C\n0.973274 0.754315 0.708193 C\n0.973351 0.754320 0.208225 C\n0.100182 0.132623 0.802008 C\n0.100216 0.132628 0.302019 C\n0.260899 0.269659 0.448577 C\n0.934366 0.469811 0.464703 C\n0.260890 0.269642 0.948563 C\n0.184377 0.437944 0.028777 C\n0.184356 0.437952 0.528777 C\n0.174317 0.943905 0.721480 C\n0.174382 0.943917 0.221511 C\n0.934392 0.469822 0.964718 C\n0.839898 0.626248 0.042483 N\n0.839846 0.626229 0.542452 N\n",
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{
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"structure_string": "Li6 V2 O4 F4\n1.0\n0.000000 4.952216 0.010990\n5.866739 0.000000 0.000000\n0.000000 -1.553776 -4.795347\nLi V O F\n6 2 4 4\ndirect\n0.250000 0.115864 0.500000 Li\n0.250000 0.640100 0.500000 Li\n0.250000 0.375582 0.000000 Li\n0.750000 0.359900 0.500000 Li\n0.750000 0.884136 0.500000 Li\n0.750001 0.624419 0.000000 Li\n0.250000 0.901569 0.000000 V\n0.750001 0.098431 0.000000 V\n0.002156 0.871183 0.237403 O\n0.497844 0.871183 0.762598 O\n0.502156 0.128818 0.237403 O\n0.997844 0.128818 0.762598 O\n0.005721 0.626737 0.753320 F\n0.505721 0.373263 0.753320 F\n0.494279 0.626737 0.246681 F\n0.994279 0.373263 0.246681 F\n",
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{
"id": "jvasp-12563",
"created_at": "2022-09-04T14:36:45.653279Z",
"updated_at": "2022-09-04T14:36:45.653306Z",
"structure_string": "Be2 Al2 H10\n1.0\n4.458832 0.034261 -1.341425\n-1.144921 4.309468 -1.341425\n-0.008635 -0.011318 6.333669\nBe Al H\n2 2 10\ndirect\n0.662065 0.337933 0.750001 Be\n0.337934 0.662066 0.250001 Be\n0.000000 0.000000 0.000000 Al\n-0.000001 -0.000000 0.500000 Al\n0.348955 0.268395 0.594877 H\n0.731603 0.651044 0.905125 H\n0.651044 0.731605 0.405125 H\n0.268395 0.348955 0.094877 H\n0.090866 0.909133 0.750001 H\n0.909133 0.090867 0.250001 H\n0.310416 0.859285 0.112749 H\n0.140715 0.689585 0.387253 H\n0.689583 0.140715 0.887252 H\n0.859283 0.310415 0.612749 H\n",
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{
"id": "jvasp-111147",
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"updated_at": "2022-09-04T14:38:46.536887Z",
"structure_string": "Li2 V1 Cr1 O4\n1.0\n2.894360 0.000239 -0.000098\n1.446874 4.873270 0.782653\n0.000157 0.011310 4.936361\nLi V Cr O\n2 1 1 4\ndirect\n0.500608 0.998774 0.504237 Li\n0.999393 0.001226 0.995761 Li\n0.749999 0.500000 0.249999 V\n0.250000 0.500000 0.750000 Cr\n0.132408 0.735177 0.375850 O\n0.367591 0.264823 0.124150 O\n0.633584 0.732816 0.871577 O\n0.866416 0.267184 0.628422 O\n",
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{
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"created_at": "2022-09-04T14:35:55.845970Z",
"updated_at": "2022-09-04T14:35:55.845994Z",
"structure_string": "Co4 B2\n1.0\n-2.481758 2.481758 -2.118777\n2.481758 -2.481758 -2.118777\n-2.481758 -2.481758 2.118777\nCo B\n4 2\ndirect\n0.833074 0.333073 0.166147 Co\n0.166927 0.666928 0.833854 Co\n0.666928 0.833074 0.500000 Co\n0.333073 0.166927 0.500000 Co\n0.750001 0.750001 0.000000 B\n0.250000 0.250000 0.000000 B\n",
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{
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"structure_string": "Co4 B2\n1.0\n3.953851 0.023811 -1.083347\n-2.295870 3.219080 -1.083347\n-0.012174 -0.023811 4.099564\nCo B\n4 2\ndirect\n0.916939 0.583060 -0.000001 Co\n0.083062 0.083061 0.666120 Co\n0.583061 0.916939 -0.000001 Co\n0.416939 0.416939 0.333879 Co\n0.500000 -0.000000 0.499999 B\n0.000001 0.500000 0.499999 B\n",
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{
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"created_at": "2022-09-04T14:38:10.965304Z",
"updated_at": "2022-09-04T14:38:10.965329Z",
"structure_string": "Li8 B4 O10\n1.0\n4.883961 0.043999 -0.033915\n1.875201 6.656542 -0.106514\n2.383953 2.839550 5.845890\nLi B O\n8 4 10\ndirect\n0.976204 0.425695 0.204204 Li\n0.511292 0.686341 0.974895 Li\n0.793659 0.329342 0.663020 Li\n0.015360 0.031184 0.306696 Li\n0.984639 0.968816 0.693304 Li\n0.206341 0.670657 0.336980 Li\n0.488708 0.313659 0.025105 Li\n0.023795 0.574305 0.795795 Li\n0.883794 0.860942 0.083273 B\n0.453083 0.275153 0.467332 B\n0.116206 0.139058 0.916727 B\n0.546916 0.724847 0.532668 B\n0.212204 0.228698 0.660160 O\n0.741087 0.201547 0.483832 O\n0.787796 0.771302 0.339840 O\n0.133949 0.277029 0.006952 O\n0.625221 0.586499 0.734613 O\n0.791316 0.102608 0.962623 O\n0.208684 0.897392 0.037376 O\n0.374778 0.413500 0.265386 O\n0.866051 0.722971 0.993048 O\n0.258912 0.798453 0.516168 O\n",
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{
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"structure_string": "Li3 Fe4 Cu1 O8\n1.0\n5.037020 0.010726 2.849784\n1.711018 4.737521 2.849784\n-0.041277 -0.029045 5.801992\nLi Fe Cu O\n3 4 1 8\ndirect\n0.000000 0.500000 -0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.500000 0.000000 -0.000001 Li\n0.500000 0.500001 0.499999 Fe\n0.000000 0.000000 0.000000 Fe\n-0.000000 0.500000 0.499999 Fe\n0.499999 0.000001 0.499999 Fe\n0.500000 0.500000 -0.000001 Cu\n0.248810 0.248811 0.279204 O\n0.259541 0.767599 0.732982 O\n0.767597 0.259543 0.732982 O\n0.749669 0.749669 0.265717 O\n0.250331 0.250332 0.734280 O\n0.232402 0.740459 0.267016 O\n0.740458 0.232403 0.267016 O\n0.751189 0.751191 0.720794 O\n",
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{
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"structure_string": "Sn1 H18 C10 O4\n1.0\n4.547978 0.042242 0.090996\n1.422530 6.638557 2.311628\n-0.212367 -0.254103 9.434039\nSn H C O\n1 18 10 4\ndirect\n0.275397 0.305223 0.334398 Sn\n0.504514 0.640392 0.884861 H\n0.235874 0.958072 0.296732 H\n-0.012047 0.685090 0.318260 H\n0.865340 0.611584 0.164036 H\n0.220123 0.682690 0.163707 H\n0.383337 0.831869 0.716658 H\n0.507464 0.915569 0.448897 H\n0.973583 0.508550 0.780593 H\n0.107522 0.963939 0.476040 H\n0.419083 0.598232 0.560932 H\n0.502765 0.395961 0.720334 H\n0.920685 0.019816 0.063566 H\n0.823921 0.225190 0.905345 H\n0.360916 0.104113 0.849065 H\n0.454501 0.902011 0.012919 H\n0.955700 0.784137 0.908606 H\n0.831595 0.976337 0.740852 H\n0.890218 0.709578 0.615652 H\n0.751811 0.876223 0.838430 C\n0.553263 0.001780 0.922848 C\n0.726585 0.119502 0.990791 C\n0.609759 0.496916 0.635986 C\n0.785674 0.612287 0.704613 C\n0.531836 0.234240 0.081020 C\n0.797485 0.375842 0.548424 C\n0.281194 0.994226 0.398252 C\n0.058409 0.611721 0.233381 C\n0.586333 0.739681 0.787622 C\n0.082845 0.345257 0.560143 O\n0.660674 0.250866 0.199271 O\n0.253138 0.301046 0.050523 O\n0.674428 0.307846 0.456596 O\n",
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{
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"structure_string": "B8 Pb2 O14\n1.0\n4.270756 0.000000 0.000000\n0.000000 4.480544 0.000000\n0.000000 0.000000 10.908051\nB Pb O\n8 2 14\ndirect\n0.997887 0.176646 0.248530 B\n0.497887 0.823353 0.251470 B\n0.023735 0.674285 0.378133 B\n0.523736 0.325714 0.121867 B\n0.523736 0.325714 0.878133 B\n0.023735 0.674285 0.621867 B\n0.497887 0.823353 0.748530 B\n0.997887 0.176646 0.751470 B\n0.526048 0.198797 0.500000 Pb\n0.026047 0.801202 0.000000 Pb\n0.417141 0.235094 0.000000 O\n0.917141 0.764905 0.500000 O\n0.451269 0.639402 0.855617 O\n0.951270 0.360597 0.644383 O\n0.852130 0.871475 0.280303 O\n0.352130 0.128524 0.219697 O\n0.356287 0.730166 0.363243 O\n0.852130 0.871475 0.719697 O\n0.856288 0.269833 0.863243 O\n0.856288 0.269833 0.136756 O\n0.356287 0.730166 0.636756 O\n0.451269 0.639402 0.144383 O\n0.352130 0.128524 0.780303 O\n0.951270 0.360597 0.355617 O\n",
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"density": 5.766765733167694,
"density_atomic": 0.11498166035986712,
"volume": 208.72893924896647,
"volume_molar": 5.237479386844853,
"formula_full": "B8 Pb2 O14",
"formula_reduced": "B4PbO7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 3.359916304444445,
"spacegroup": 31
}
]
}