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{
"id": "jvasp-119373",
"created_at": "2022-09-04T14:38:31.836547Z",
"updated_at": "2022-09-04T14:38:31.836575Z",
"structure_string": "Li4 Mn4 F12\n1.0\n4.923745 -0.000000 0.000000\n0.000000 5.339830 0.000000\n-0.000000 -0.000000 8.784999\nLi Mn F\n4 4 12\ndirect\n-0.000000 0.250000 0.201786 Li\n-0.000000 0.750000 0.798214 Li\n0.500000 0.750000 0.701786 Li\n0.500000 0.250000 0.298214 Li\n-0.000000 0.750000 0.402996 Mn\n-0.000000 0.250000 0.597004 Mn\n0.500000 0.750000 0.097004 Mn\n0.500000 0.250000 0.902996 Mn\n0.250000 0.046949 0.750000 F\n0.250000 0.546949 0.250000 F\n0.279625 0.588141 0.908410 F\n0.279625 0.088141 0.091590 F\n0.720376 0.911859 0.908410 F\n0.779626 0.411859 0.408410 F\n0.750001 0.953051 0.250000 F\n0.750001 0.453051 0.750000 F\n0.220375 0.088141 0.408410 F\n0.779626 0.911859 0.591590 F\n0.720376 0.411859 0.091590 F\n0.220375 0.588141 0.591590 F\n",
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{
"id": "jvasp-119372",
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"updated_at": "2022-09-04T14:38:49.368368Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.822957 -0.000000 0.000000\n0.000000 6.535723 0.000000\n-0.000000 -0.000000 9.676352\nLi Co Si O\n4 4 4 16\ndirect\n0.427180 0.782096 0.630868 Li\n0.572821 0.282097 0.869132 Li\n0.072821 0.217903 0.130868 Li\n0.927180 0.717903 0.369132 Li\n0.013986 0.058568 0.513401 Co\n0.986015 0.558568 0.986599 Co\n0.486014 0.941431 0.013401 Co\n0.513986 0.441432 0.486599 Co\n0.442542 0.016927 0.345701 Si\n0.557459 0.516927 0.154299 Si\n0.057459 0.983073 0.845701 Si\n0.942542 0.483073 0.654299 Si\n0.776486 0.001176 0.362898 O\n0.655271 0.514512 0.315527 O\n0.344729 0.014512 0.184473 O\n0.223515 0.501175 0.137102 O\n0.701031 0.728052 0.083268 O\n0.736201 0.349252 0.062520 O\n0.236200 0.150748 0.937480 O\n0.798970 0.271947 0.583268 O\n0.723515 -0.001176 0.862898 O\n0.844730 0.485488 0.815527 O\n0.155271 0.985487 0.684472 O\n0.276486 0.498824 0.637102 O\n0.298970 0.228053 0.416732 O\n0.763800 0.650748 0.562519 O\n0.201031 0.771947 0.916732 O\n0.263800 0.849251 0.437480 O\n",
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{
"id": "jvasp-119371",
"created_at": "2022-09-04T14:38:31.732327Z",
"updated_at": "2022-09-04T14:38:31.732353Z",
"structure_string": "Li6 Ti1 Ni7 O16\n1.0\n5.836828 -0.076095 2.649463\n1.583983 6.046062 1.552852\n0.010520 -0.055767 7.721437\nLi Ti Ni O\n6 1 7 16\ndirect\n0.175066 0.319666 0.440110 Li\n0.945642 0.548323 0.196191 Li\n0.559572 0.934147 0.312051 Li\n0.456958 0.048775 0.682226 Li\n0.055617 0.455040 0.806320 Li\n0.670862 0.824870 0.933157 Li\n0.006541 0.020977 0.000531 Ti\n0.374281 0.619699 0.873152 Ni\n0.748885 0.251430 0.752727 Ni\n0.119656 0.871076 0.627955 Ni\n0.505139 0.501192 0.497679 Ni\n0.874748 0.120608 0.376658 Ni\n0.247190 0.750573 0.255391 Ni\n0.615832 0.370464 0.128056 Ni\n0.793402 0.988951 0.660409 O\n0.051404 0.731589 0.889490 O\n0.433033 0.363860 0.755269 O\n0.445070 0.771282 0.593079 O\n0.830525 0.385401 0.465745 O\n0.928158 0.858531 0.264061 O\n0.082037 0.152108 0.724604 O\n0.677485 0.082748 0.034731 O\n0.550377 0.234600 0.392846 O\n0.567875 0.644972 0.238934 O\n0.954057 0.289102 0.087396 O\n0.193251 0.004965 0.371643 O\n0.289147 0.491480 0.160767 O\n0.688803 0.505866 0.869554 O\n0.183408 0.593031 0.531842 O\n0.339836 0.886369 0.959073 O\n",
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],
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{
"id": "jvasp-119370",
"created_at": "2022-09-04T14:38:50.849778Z",
"updated_at": "2022-09-04T14:38:50.849795Z",
"structure_string": "Li6 Fe1 O5 F1\n1.0\n4.851018 0.072286 2.462453\n1.641138 4.595434 2.560919\n0.062437 0.023195 5.507949\nLi Fe O F\n6 1 5 1\ndirect\n0.697950 0.468582 0.057573 Li\n0.510341 0.084408 0.747200 Li\n0.915229 0.306630 0.509301 Li\n0.076841 0.707923 0.473258 Li\n0.516932 0.916965 0.268979 Li\n0.261191 0.487367 0.926265 Li\n0.034169 0.987248 0.961490 Fe\n0.356705 0.807757 0.089567 O\n0.920421 0.666598 0.209074 O\n0.208105 0.888689 0.646965 O\n0.102192 0.340355 0.789372 O\n0.657216 0.210940 0.917975 O\n0.777713 0.126905 0.385410 F\n",
"nsites": 13,
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{
"id": "jvasp-119368",
"created_at": "2022-09-04T14:38:31.577303Z",
"updated_at": "2022-09-04T14:38:31.577326Z",
"structure_string": "Li2 Mn4 P4 H2 O16\n1.0\n5.100326 0.051778 0.818702\n-2.535408 7.941347 0.721813\n-0.370757 -0.123159 8.571202\nLi Mn P H O\n2 4 4 2 16\ndirect\n0.632604 0.318622 0.171503 Li\n0.367396 0.681378 0.828496 Li\n0.760806 0.413099 0.780684 Mn\n0.239193 0.586901 0.219315 Mn\n0.296576 0.110585 0.609656 Mn\n0.703425 0.889416 0.390344 Mn\n0.142893 0.739801 0.562335 P\n0.857108 0.260201 0.437664 P\n0.850327 0.738806 0.061388 P\n0.149673 0.261194 0.938612 P\n0.864222 0.924284 0.864243 H\n0.135777 0.075715 0.135755 H\n0.695874 0.261776 0.604417 O\n0.338589 0.876045 0.641397 O\n0.661411 0.123955 0.358602 O\n0.244131 0.195130 0.098561 O\n0.755869 0.804870 0.901438 O\n0.304125 0.738225 0.395583 O\n0.883060 0.307227 0.979410 O\n0.891432 0.879968 0.168025 O\n0.127048 0.222731 0.453593 O\n0.872953 0.777271 0.546406 O\n0.615170 0.582277 0.131245 O\n0.384830 0.417723 0.868754 O\n0.898334 0.425320 0.330459 O\n0.108568 0.120032 0.831974 O\n0.116940 0.692773 0.020590 O\n0.101665 0.574681 0.669541 O\n",
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"formula_full": "Li2 Mn4 P4 H2 O16",
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{
"id": "jvasp-119367",
"created_at": "2022-09-04T14:38:48.235888Z",
"updated_at": "2022-09-04T14:38:48.235912Z",
"structure_string": "Li6 Co6 Sb2 O16\n1.0\n5.898931 0.018508 0.045183\n-0.002951 5.846345 -0.007123\n0.033449 0.002313 8.313443\nLi Co Sb O\n6 6 2 16\ndirect\n0.500003 0.999988 -0.000002 Li\n-0.000002 0.500012 0.500002 Li\n0.750088 0.250018 0.749966 Li\n0.249912 0.749983 0.250034 Li\n0.250095 0.249992 0.249946 Li\n0.749905 0.750009 0.750053 Li\n0.749997 0.750011 0.249997 Co\n0.249981 0.749986 0.749993 Co\n0.250003 0.249990 0.750002 Co\n0.500000 -0.000002 0.500002 Co\n-0.000000 0.500002 -0.000002 Co\n0.750019 0.250015 0.250007 Co\n0.000002 0.000001 -0.000001 Sb\n0.499998 0.499999 0.500000 Sb\n0.267542 0.250451 0.507815 O\n0.266700 0.749928 0.508302 O\n0.766723 0.249962 0.008317 O\n0.732457 0.749537 0.492218 O\n0.232473 0.249533 0.992189 O\n0.767530 0.750480 0.007778 O\n0.483583 0.500740 0.741073 O\n0.531742 0.000202 0.265912 O\n0.016398 0.999256 0.758930 O\n0.516390 0.499213 0.258931 O\n0.968281 0.499841 0.234090 O\n0.468266 0.999788 0.734094 O\n0.031712 0.500170 0.765904 O\n0.733303 0.250065 0.491693 O\n0.983631 0.000792 0.241066 O\n0.233275 0.750046 0.991687 O\n",
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"formula_full": "Li6 Co6 Sb2 O16",
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{
"id": "jvasp-119366",
"created_at": "2022-09-04T14:38:49.295295Z",
"updated_at": "2022-09-04T14:38:49.295322Z",
"structure_string": "V6 O9 F9\n1.0\n5.035520 -0.003383 -0.022364\n-2.511185 4.428521 -0.089428\n-0.004007 0.039701 13.076930\nV O F\n6 9 9\ndirect\n0.996466 0.972479 0.486417 V\n0.948799 0.977209 0.997986 V\n0.643285 0.324994 0.156709 V\n0.381488 0.677062 0.328924 V\n0.715376 0.349486 0.664249 V\n0.324186 0.637920 0.824739 V\n0.668553 0.923339 0.417972 O\n0.655721 0.746863 0.919164 O\n0.921809 0.264034 0.588007 O\n0.393971 0.417155 0.750953 O\n0.596774 0.590217 0.252318 O\n0.766188 0.084134 0.086129 O\n0.980825 0.589177 0.753550 O\n0.354982 0.264357 0.082041 O\n0.077943 0.746809 0.418346 O\n0.722900 0.665437 0.583820 F\n0.002544 0.405804 0.255239 F\n0.395191 0.997327 0.249593 F\n0.320760 0.070079 0.589758 F\n0.052733 0.337784 0.919473 F\n0.280395 0.338005 0.421285 F\n0.590977 0.007064 0.752514 F\n0.254950 0.941345 0.917961 F\n0.953190 0.671919 0.082854 F\n",
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{
"id": "jvasp-119365",
"created_at": "2022-09-04T14:38:31.487438Z",
"updated_at": "2022-09-04T14:38:31.487470Z",
"structure_string": "Li2 Mn3 Fe1 O8\n1.0\n4.957417 -0.003439 2.829592\n1.641393 4.677801 2.829592\n-0.004855 -0.003439 5.708112\nLi Mn Fe O\n2 3 1 8\ndirect\n0.123708 0.123707 0.123707 Li\n0.876294 0.876292 0.876291 Li\n0.500001 -0.000000 0.499999 Mn\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500001 0.500000 0.499999 Fe\n0.261444 0.261443 0.261443 O\n0.712252 0.261584 0.261584 O\n0.261585 0.261584 0.712251 O\n0.261585 0.712251 0.261584 O\n0.738417 0.287748 0.738415 O\n0.738416 0.738415 0.287748 O\n0.287749 0.738415 0.738415 O\n0.738557 0.738556 0.738556 O\n",
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{
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"created_at": "2022-09-04T14:38:49.284251Z",
"updated_at": "2022-09-04T14:38:49.284266Z",
"structure_string": "Li2 V6 O16\n1.0\n3.597952 0.000000 0.000000\n-0.000000 6.506390 1.634019\n-0.000000 -0.076475 11.864219\nLi V O\n2 6 16\ndirect\n0.000000 0.184296 0.324067 Li\n0.500000 0.525247 0.049992 Li\n0.500000 0.260929 0.797170 V\n0.000000 0.703041 0.464397 V\n0.500000 0.120934 0.077643 V\n0.000000 0.866322 0.917104 V\n0.500000 0.313471 0.536079 V\n0.000000 0.736457 0.201790 V\n0.000000 0.400910 0.542340 O\n0.000000 0.501714 0.280593 O\n0.500000 0.134791 0.670472 O\n0.500000 0.188097 0.432939 O\n0.500000 0.936323 0.932820 O\n0.500000 0.247733 0.181420 O\n0.000000 0.743318 0.817221 O\n0.500000 0.494304 0.723315 O\n0.000000 0.844338 0.555416 O\n0.000000 0.879457 0.322757 O\n0.000000 0.658996 0.050364 O\n0.500000 0.614497 0.459169 O\n0.500000 0.323040 0.954887 O\n0.000000 0.175742 0.826179 O\n0.000000 0.043004 0.075275 O\n0.500000 0.807777 0.173559 O\n",
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{
"id": "jvasp-119361",
"created_at": "2022-09-04T14:38:50.765613Z",
"updated_at": "2022-09-04T14:38:50.765640Z",
"structure_string": "Mn9 Cd1 O10\n1.0\n8.326968 -0.015726 0.898087\n-6.732119 4.900736 0.898087\n-0.007796 -0.023878 5.443738\nMn Cd O\n9 1 10\ndirect\n0.298386 0.701614 0.500001 Mn\n0.601717 0.398283 0.000001 Mn\n0.101865 0.898135 0.500001 Mn\n0.398283 0.601717 0.000001 Mn\n0.202136 0.797864 0.000000 Mn\n0.701613 0.298386 0.500001 Mn\n0.898134 0.101864 0.500001 Mn\n0.797864 0.202136 0.000001 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500001 Cd\n0.346970 0.135782 0.758051 O\n0.548277 0.947481 0.748518 O\n0.947480 0.548276 0.748518 O\n0.135782 0.346970 0.758051 O\n0.451723 0.052519 0.251484 O\n0.237302 0.237303 0.236745 O\n0.762697 0.762697 0.763257 O\n0.864217 0.653029 0.241950 O\n0.052519 0.451723 0.251484 O\n0.653030 0.864217 0.241950 O\n",
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{
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"created_at": "2022-09-04T14:38:31.346874Z",
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"structure_string": "Mn1 Fe3 P4 O16\n1.0\n5.823973 -0.000000 0.000000\n0.000000 4.795961 0.033863\n-0.000000 -0.004254 9.802235\nMn Fe P O\n1 3 4 16\ndirect\n-0.000000 0.073285 0.278631 Mn\n-0.000000 0.439412 0.773857 Fe\n0.500000 0.563422 0.224379 Fe\n0.500000 0.939750 0.724971 Fe\n0.500000 0.108464 0.409030 P\n0.500000 0.384716 0.909255 P\n-0.000000 0.613442 0.094922 P\n-0.000000 0.891569 0.588649 P\n0.793083 0.740555 0.660347 O\n0.500000 0.796075 0.383615 O\n0.500000 0.698232 0.880186 O\n0.207576 0.761668 0.166575 O\n0.792423 0.761668 0.166575 O\n-0.000000 0.657519 0.940623 O\n0.500000 0.330711 0.062796 O\n-0.000000 0.204302 0.615670 O\n0.292483 0.237441 0.836156 O\n-0.000000 0.295721 0.122576 O\n0.206916 0.740555 0.660347 O\n0.707877 0.258025 0.334830 O\n0.292123 0.258025 0.334830 O\n0.500000 0.169507 0.561499 O\n0.707517 0.237441 0.836156 O\n-0.000000 0.838504 0.433532 O\n",
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"formula_reduced": "MnFe3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy_above_hull": 3.374404239224138,
"spacegroup": 6
},
{
"id": "jvasp-119357",
"created_at": "2022-09-04T14:38:50.674880Z",
"updated_at": "2022-09-04T14:38:50.674903Z",
"structure_string": "Li2 Mn3 Te1 O8\n1.0\n5.213517 0.123511 3.392153\n1.902529 4.856089 3.391838\n0.175944 0.123868 6.216235\nLi Mn Te O\n2 3 1 8\ndirect\n0.118297 0.118278 0.118328 Li\n0.881702 0.881723 0.881671 Li\n-0.000001 0.500001 0.499999 Mn\n0.500000 -0.000000 0.499999 Mn\n0.500002 0.499999 -0.000002 Mn\n0.500001 0.500001 0.500000 Te\n0.267923 0.267933 0.267926 O\n0.247902 0.247909 0.716833 O\n0.247862 0.716806 0.247869 O\n0.716810 0.247855 0.247872 O\n0.283189 0.752146 0.752128 O\n0.752137 0.283196 0.752130 O\n0.752098 0.752091 0.283167 O\n0.732075 0.732067 0.732074 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te",
"density": 4.753777400991895,
"density_atomic": 0.09228616851064435,
"volume": 151.70203970907332,
"volume_molar": 6.525507405051064,
"formula_full": "Li2 Mn3 Te1 O8",
"formula_reduced": "Li2Mn3TeO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.9037183922003287,
"spacegroup": 166
}
]
}