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{
"id": "jvasp-117092",
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"structure_string": "Li4 Nb2 Fe3 Co3 O16\n1.0\n5.764494 0.026191 0.064086\n2.892945 4.986076 0.064086\n-0.076987 -0.044572 9.396277\nLi Nb Fe Co O\n4 2 3 3 16\ndirect\n0.668388 0.668389 0.101192 Li\n0.000298 0.000298 0.004780 Li\n-0.000023 -0.000023 0.503669 Li\n0.334450 0.334451 0.604737 Li\n0.667179 0.667181 0.505935 Nb\n0.331443 0.331444 0.004260 Nb\n0.830514 0.830517 0.783154 Fe\n0.175512 0.655757 0.283302 Fe\n0.655755 0.175513 0.283302 Fe\n0.167848 0.167849 0.285561 Co\n0.337484 0.831134 0.784729 Co\n0.831131 0.337487 0.784729 Co\n0.163103 0.163104 0.901478 O\n0.161862 0.673866 0.900057 O\n0.331703 0.331704 0.390971 O\n0.482901 0.036223 0.166482 O\n0.036222 0.482902 0.166482 O\n0.837267 0.837269 0.399887 O\n0.966297 0.516543 0.666371 O\n0.518159 0.518161 0.666112 O\n0.833338 0.327887 0.401179 O\n-0.001572 -0.001572 0.194073 O\n-0.001431 -0.001431 0.692157 O\n0.668279 0.668282 0.887799 O\n0.485420 0.485422 0.162088 O\n0.327886 0.833340 0.401179 O\n0.516541 0.966300 0.666371 O\n0.673864 0.161864 0.900057 O\n",
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{
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"structure_string": "Na8 Fe4 O8\n1.0\n5.665247 -0.461399 -0.077051\n-1.340016 7.767774 -0.127321\n-0.091698 -0.111591 6.028728\nNa Fe O\n8 4 8\ndirect\n0.502076 0.016380 0.249502 Na\n0.013203 0.036492 0.253178 Na\n0.986696 0.963535 0.746837 Na\n0.497783 0.983582 0.750590 Na\n0.896416 0.330821 0.876532 Na\n0.350857 0.312887 0.632459 Na\n0.649283 0.687146 0.367596 Na\n0.103788 0.669180 0.123430 Na\n0.177151 0.638475 0.593807 Fe\n0.822723 0.361472 0.406071 Fe\n0.608008 0.640232 0.864864 Fe\n0.392114 0.359725 0.135241 Fe\n0.808035 0.146378 0.538100 O\n0.293246 0.145015 0.970378 O\n0.706636 0.854988 0.029651 O\n0.191791 0.853614 0.461901 O\n0.739720 0.469720 0.143091 O\n0.221943 0.467691 0.353379 O\n0.778136 0.532293 0.646604 O\n0.260386 0.530368 0.856793 O\n",
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"formula_full": "Na8 Fe4 O8",
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"spacegroup": 2
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{
"id": "jvasp-117089",
"created_at": "2022-09-04T14:38:43.182796Z",
"updated_at": "2022-09-04T14:38:43.182811Z",
"structure_string": "Mn3 Co1 P4 O16\n1.0\n5.803843 -0.000000 0.000000\n0.000000 4.744632 -0.002895\n-0.000000 -0.043876 9.671048\nMn Co P O\n3 1 4 16\ndirect\n-0.000000 0.427690 0.780346 Mn\n0.500000 0.572329 0.224029 Mn\n0.500000 0.922911 0.720925 Mn\n-0.000000 0.067514 0.274476 Co\n0.500000 0.118513 0.407261 P\n0.500000 0.389192 0.910016 P\n-0.000000 0.609510 0.090071 P\n-0.000000 0.884331 0.591169 P\n0.792508 0.733351 0.666408 O\n0.500000 0.798044 0.382183 O\n0.500000 0.708246 0.883687 O\n0.210063 0.761057 0.162378 O\n0.789936 0.761057 0.162378 O\n-0.000000 0.673809 0.933125 O\n0.500000 0.335881 0.066011 O\n-0.000000 0.203370 0.620460 O\n0.292341 0.237495 0.836836 O\n-0.000000 0.292545 0.108856 O\n0.207491 0.733351 0.666408 O\n0.707888 0.270871 0.336699 O\n0.292112 0.270871 0.336699 O\n0.500000 0.161725 0.565582 O\n0.707658 0.237495 0.836836 O\n-0.000000 0.828827 0.437169 O\n",
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{
"id": "jvasp-117088",
"created_at": "2022-09-04T14:38:46.531452Z",
"updated_at": "2022-09-04T14:38:46.531474Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n6.045864 0.000039 0.000117\n-0.000181 6.761349 -3.412003\n-0.000034 0.043316 8.490025\nLi Mn P O\n4 4 4 16\ndirect\n0.766607 0.259315 0.518604 Li\n0.266597 0.259369 0.518609 Li\n0.266597 0.740636 0.481398 Li\n0.766607 0.740683 0.481393 Li\n0.016605 0.315102 0.199959 Mn\n0.016581 0.684899 0.800043 Mn\n0.516610 0.115143 0.799979 Mn\n0.516591 0.884858 0.200023 Mn\n0.016649 0.917691 0.253545 P\n0.516651 0.335820 0.253502 P\n0.516641 0.664180 0.746500 P\n0.016657 0.082310 0.746456 P\n0.016604 0.150807 0.346868 O\n0.516600 0.196035 0.346844 O\n0.228781 0.847192 0.312675 O\n0.728802 0.465428 0.312633 O\n0.728780 0.534565 0.687360 O\n0.228801 0.152806 0.687330 O\n0.804464 0.847140 0.312570 O\n0.516774 0.211137 0.054962 O\n0.304447 0.534624 0.687465 O\n0.804484 0.152861 0.687425 O\n0.016796 0.843880 0.055006 O\n0.516789 0.788866 0.945041 O\n0.016600 0.849194 0.653134 O\n0.016784 0.156124 0.944995 O\n0.304469 0.465384 0.312547 O\n0.516600 0.803966 0.653157 O\n",
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{
"id": "jvasp-117087",
"created_at": "2022-09-04T14:38:48.506680Z",
"updated_at": "2022-09-04T14:38:48.506706Z",
"structure_string": "Li4 Fe6 Co2 O16\n1.0\n5.571043 0.000000 0.000000\n-2.785522 4.824664 0.000000\n-0.000000 -0.000000 9.204304\nLi Fe Co O\n4 6 2 16\ndirect\n0.333333 0.666666 0.893238 Li\n0.000000 0.000000 0.996024 Li\n0.000000 0.000000 0.496024 Li\n0.666666 0.333333 0.393238 Li\n0.825930 0.651859 0.712189 Fe\n0.348140 0.174070 0.712189 Fe\n0.825930 0.174070 0.712189 Fe\n0.174070 0.348140 0.212189 Fe\n0.174070 0.825929 0.212189 Fe\n0.651860 0.825929 0.212189 Fe\n0.333333 0.666666 0.487432 Co\n0.666666 0.333333 0.987432 Co\n0.332229 0.166115 0.102764 O\n0.833885 0.667770 0.102764 O\n0.666666 0.333333 0.597236 O\n0.519721 0.039444 0.842747 O\n0.519721 0.480278 0.842747 O\n0.667770 0.833885 0.602763 O\n0.480278 0.519721 0.342747 O\n0.039444 0.519721 0.342747 O\n0.166115 0.332229 0.602763 O\n0.000000 0.000000 0.806607 O\n0.000000 0.000000 0.306607 O\n0.333333 0.666666 0.097236 O\n0.960556 0.480278 0.842747 O\n0.166115 0.833885 0.602763 O\n0.480278 0.960555 0.342747 O\n0.833885 0.166115 0.102764 O\n",
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"formula_full": "Li4 Fe6 Co2 O16",
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{
"id": "jvasp-117085",
"created_at": "2022-09-04T14:38:50.200986Z",
"updated_at": "2022-09-04T14:38:50.201003Z",
"structure_string": "Li2 V2 Ni2 O8\n1.0\n4.668330 0.000000 2.028107\n-0.000000 6.159700 0.000000\n-0.003284 -0.000000 5.089843\nLi V Ni O\n2 2 2 8\ndirect\n0.335428 0.750000 0.335427 Li\n0.664573 0.250000 0.664572 Li\n0.352307 0.250000 0.352306 V\n0.647694 0.750000 0.647693 V\n0.000000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.234783 0.025708 0.234783 O\n0.234783 0.474292 0.234783 O\n0.765218 0.974292 0.765217 O\n0.765218 0.525708 0.765217 O\n0.731904 0.250000 0.233935 O\n0.766066 0.750000 0.268097 O\n0.233935 0.250000 0.731903 O\n0.268098 0.750000 0.766065 O\n",
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{
"id": "jvasp-117083",
"created_at": "2022-09-04T14:38:50.119934Z",
"updated_at": "2022-09-04T14:38:50.119959Z",
"structure_string": "Li4 Ti2 Ni2 O8\n1.0\n2.957132 0.000017 0.000006\n-0.000061 9.507629 1.839992\n-0.000011 0.007349 5.098403\nLi Ti Ni O\n4 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.750000 0.250000 Li\n0.500000 0.250000 0.750000 Li\n0.000001 0.750001 0.749999 Ti\n0.000000 0.249999 0.250000 Ti\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.127726 0.604361 O\n0.000000 0.627726 0.104365 O\n1.000000 0.872274 0.395639 O\n1.000000 0.372274 0.895635 O\n0.500000 0.863719 0.869537 O\n0.500000 0.363720 0.369536 O\n0.500000 0.136282 0.130463 O\n0.500000 0.636282 0.630464 O\n",
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{
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"created_at": "2022-09-04T14:38:45.270391Z",
"updated_at": "2022-09-04T14:38:45.270416Z",
"structure_string": "Li8 Co2 O2 F10\n1.0\n4.858402 -0.018727 -2.204937\n-2.654661 6.711814 0.000827\n0.105741 0.041283 6.483885\nLi Co O F\n8 2 2 10\ndirect\n0.725651 0.681638 0.618723 Li\n0.725651 0.181637 0.618721 Li\n0.274732 0.318877 0.383120 Li\n0.274731 0.818878 0.383121 Li\n0.670170 0.167737 0.198381 Li\n0.670171 0.667738 0.198383 Li\n0.330204 0.832782 0.803461 Li\n0.330203 0.332782 0.803459 Li\n0.000173 0.500258 0.000914 Co\n0.000172 0.000253 0.000914 Co\n0.000172 0.750256 0.000909 O\n0.000173 0.250253 0.000909 O\n0.000177 0.750265 0.500901 F\n0.000178 0.250263 0.500900 F\n0.703422 0.426059 0.122734 F\n0.703421 0.926058 0.122733 F\n0.296905 0.574448 0.879079 F\n0.296907 0.074450 0.879080 F\n0.628758 0.407405 0.678724 F\n0.628758 0.907406 0.678725 F\n0.371592 0.593104 0.323105 F\n0.371592 0.093104 0.323104 F\n",
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{
"id": "jvasp-117081",
"created_at": "2022-09-04T14:38:49.973087Z",
"updated_at": "2022-09-04T14:38:49.973112Z",
"structure_string": "V4 O3 F5\n1.0\n5.289457 -0.011958 -1.908451\n-2.341629 4.567428 -2.296967\n0.010070 0.011958 5.623205\nV O F\n4 3 5\ndirect\n0.512868 0.232368 0.745236 V\n0.512868 0.767632 0.280500 V\n0.972858 0.500000 0.472858 V\n0.009738 -0.000000 0.009738 V\n0.680156 0.500000 0.180156 O\n0.713498 -0.000000 0.713499 O\n0.302916 -0.000000 0.302916 O\n0.801610 0.054533 0.253909 F\n0.801610 0.547702 0.747077 F\n0.293131 0.500000 0.793131 F\n0.199374 0.452298 0.253909 F\n0.199374 0.945467 0.747077 F\n",
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{
"id": "jvasp-11708",
"created_at": "2022-09-04T14:37:36.723693Z",
"updated_at": "2022-09-04T14:37:36.723731Z",
"structure_string": "Cr2 P2 O8\n1.0\n4.691206 -0.000941 -0.000000\n-1.805591 4.329811 0.000000\n-0.000000 0.000000 6.162496\nCr P O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.649962 0.350039 0.250000 P\n0.350039 0.649961 0.750000 P\n0.224751 0.282695 0.750000 O\n0.775250 0.717305 0.250000 O\n0.282695 0.224751 0.250000 O\n0.717306 0.775249 0.750000 O\n0.246350 0.753650 0.957898 O\n0.753651 0.246350 0.457897 O\n0.753651 0.246350 0.042103 O\n0.246350 0.753650 0.542103 O\n",
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"volume": 125.16236608991684,
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"formula_full": "Cr2 P2 O8",
"formula_reduced": "CrPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-117078",
"created_at": "2022-09-04T14:38:46.479394Z",
"updated_at": "2022-09-04T14:38:46.479421Z",
"structure_string": "Li1 Mn5 O7 F1\n1.0\n5.216659 -0.005037 2.874534\n1.695799 4.933338 2.874534\n-0.007064 -0.005037 5.956210\nLi Mn O F\n1 5 7 1\ndirect\n0.763449 0.763447 0.763446 Li\n0.377223 0.377222 0.377222 Mn\n0.986494 0.986492 0.986491 Mn\n0.367361 0.876097 0.367360 Mn\n0.367362 0.367360 0.876096 Mn\n0.876098 0.367360 0.367360 Mn\n0.175208 0.617592 0.617591 O\n0.617593 0.617592 0.175207 O\n0.133938 0.133937 0.576845 O\n0.121165 0.121165 0.121165 O\n0.576845 0.133937 0.133937 O\n0.133938 0.576845 0.133937 O\n0.617593 0.175207 0.617592 O\n0.635744 0.635743 0.635742 F\n",
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{
"id": "jvasp-117076",
"created_at": "2022-09-04T14:38:47.486592Z",
"updated_at": "2022-09-04T14:38:47.486620Z",
"structure_string": "Sr4 Cr4 O16\n1.0\n7.460198 -0.000000 0.000000\n0.000000 6.597525 0.126073\n-0.000000 -0.148323 7.581889\nSr Cr O\n4 4 16\ndirect\n0.000018 0.363592 0.250013 Sr\n0.500018 0.136408 0.749987 Sr\n-0.000018 0.636408 0.749986 Sr\n0.499982 0.863591 0.250013 Sr\n0.499986 0.639232 0.749967 Cr\n0.500014 0.360767 0.250033 Cr\n0.000014 0.139233 0.749967 Cr\n-0.000014 0.860767 0.250033 Cr\n0.678157 0.511091 0.249985 O\n0.321882 0.511111 0.250102 O\n0.678118 0.488889 0.749897 O\n-0.000063 0.709876 0.425036 O\n0.499937 0.790123 0.574963 O\n0.000057 0.709786 0.074977 O\n0.321843 0.488909 0.750015 O\n0.821844 0.011091 0.249985 O\n0.500063 0.209877 0.425037 O\n-0.000057 0.290214 0.925023 O\n0.178157 -0.011090 0.750015 O\n0.178118 0.011111 0.250103 O\n0.500057 0.790213 0.925023 O\n0.499944 0.209786 0.074977 O\n0.821882 -0.011111 0.749898 O\n0.000063 0.290124 0.574963 O\n",
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"chemical_system": "Cr-O-Sr",
"density": 3.622804868376708,
"density_atomic": 0.06428950764388833,
"volume": 373.31130505681443,
"volume_molar": 9.36722177646432,
"formula_full": "Sr4 Cr4 O16",
"formula_reduced": "SrCrO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.1311879516666674,
"spacegroup": 63
}
]
}