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"structure_string": "Mn1 Zn3 Fe8 O16\n1.0\n5.749935 -0.000000 0.000000\n0.000000 5.749935 0.000000\n-0.000000 -0.000000 8.128060\nMn Zn Fe O\n1 3 8 16\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.747918 Zn\n-0.000000 0.500000 0.252082 Zn\n-0.000000 0.746865 0.876807 Fe\n0.500000 0.251562 0.371325 Fe\n0.746865 0.000000 0.123193 Fe\n0.251562 0.500000 0.628675 Fe\n0.253135 0.000000 0.123193 Fe\n-0.000000 0.253135 0.876807 Fe\n0.500000 0.748439 0.371325 Fe\n0.748439 0.500000 0.628675 Fe\n0.500000 0.237482 0.128375 O\n0.762519 0.500000 0.871625 O\n0.277426 0.000000 0.359039 O\n0.237482 0.500000 0.871625 O\n0.722575 0.000000 0.359039 O\n-0.000000 0.722575 0.640961 O\n-0.000000 0.222158 0.113223 O\n-0.000000 0.777843 0.113223 O\n0.222158 0.000000 0.886777 O\n0.724495 0.500000 0.390899 O\n0.777843 0.000000 0.886777 O\n0.275506 0.500000 0.390899 O\n0.500000 0.762519 0.128375 O\n0.500000 0.275506 0.609101 O\n0.500000 0.724495 0.609101 O\n-0.000000 0.277426 0.640961 O\n",
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{
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"updated_at": "2022-09-04T14:38:34.378190Z",
"structure_string": "Li20 Zn8 O18\n1.0\n9.745060 0.000000 0.000000\n0.000000 9.745060 0.000000\n-0.000000 0.000000 4.649497\nLi Zn O\n20 8 18\ndirect\n0.143717 0.687442 0.787371 Li\n0.356283 0.812558 0.712630 Li\n0.643717 0.187442 0.712630 Li\n0.000000 0.500000 0.323769 Li\n0.000000 0.500000 0.823769 Li\n0.500000 0.000000 0.176232 Li\n0.500000 0.000000 0.676232 Li\n0.187442 0.643717 0.287371 Li\n0.143717 0.312558 0.787371 Li\n0.812558 0.356283 0.287371 Li\n0.856283 0.687442 0.787371 Li\n0.687442 0.856283 0.212629 Li\n0.312558 0.856283 0.212629 Li\n0.356283 0.187442 0.712630 Li\n0.643717 0.812558 0.712630 Li\n0.687442 0.143717 0.212629 Li\n0.187442 0.356283 0.287371 Li\n0.812558 0.643717 0.287371 Li\n0.856283 0.312558 0.787371 Li\n0.312558 0.143717 0.212629 Li\n0.662828 0.500000 0.767615 Zn\n0.000000 0.837172 0.267615 Zn\n0.337172 0.500000 0.767615 Zn\n0.000000 0.162828 0.267615 Zn\n0.500000 0.662828 0.232385 Zn\n0.837172 0.000000 0.732386 Zn\n0.162828 0.000000 0.732386 Zn\n0.500000 0.337172 0.232385 Zn\n0.174587 0.825413 0.500000 O\n0.500000 0.843320 0.435710 O\n0.343320 0.000000 0.935711 O\n0.656680 0.000000 0.935711 O\n0.500000 0.156680 0.435710 O\n0.000000 0.343320 0.064290 O\n0.000000 0.656680 0.064290 O\n0.843320 0.500000 0.564290 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.674587 0.325413 0.000000 O\n0.825413 0.825413 0.500000 O\n0.174587 0.174587 0.500000 O\n0.325413 0.674587 0.000000 O\n0.825413 0.174587 0.500000 O\n0.674587 0.674587 0.000000 O\n0.156680 0.500000 0.564290 O\n0.325413 0.325413 0.000000 O\n",
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{
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{
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"updated_at": "2022-09-04T14:36:07.699599Z",
"structure_string": "Al2 O4\n1.0\n0.000000 -0.000000 2.971047\n3.643734 -0.000000 0.000000\n-0.000000 5.320354 -1.485523\nAl O\n2 4\ndirect\n0.667241 0.250000 0.334480 Al\n0.332761 0.749999 0.665519 Al\n0.294890 0.250000 0.589778 O\n0.705112 0.749999 0.410222 O\n0.058864 0.250000 0.117727 O\n0.941138 0.749999 0.882272 O\n",
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{
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"updated_at": "2022-09-04T14:38:29.860905Z",
"structure_string": "Mg2 Cu2 O4\n1.0\n-0.000000 0.000000 3.042809\n5.148928 -0.019047 -0.000000\n-1.558476 4.907441 0.000000\nMg Cu O\n2 2 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.084319 0.249999 0.750000 O\n0.915681 0.750000 0.250000 O\n0.500000 0.250000 0.250000 O\n0.500000 0.750000 0.749999 O\n",
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{
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"created_at": "2022-09-04T14:38:07.222627Z",
"updated_at": "2022-09-04T14:38:07.222652Z",
"structure_string": "Li4 Cr8 O16\n1.0\n5.777482 0.000055 -0.000064\n-2.888693 5.003363 0.000127\n0.000298 -0.000517 9.298553\nLi Cr O\n4 8 16\ndirect\n0.333319 0.666685 0.892002 Li\n0.999961 0.999954 0.996517 Li\n0.000039 -0.000008 0.496516 Li\n0.666682 0.333366 0.392002 Li\n0.829374 0.170647 0.712217 Cr\n0.829366 0.658747 0.712228 Cr\n0.341252 0.170641 0.712226 Cr\n0.666655 0.333335 0.988387 Cr\n0.170626 0.341271 0.212217 Cr\n0.333346 0.666680 0.488387 Cr\n0.170635 0.829381 0.212228 Cr\n0.658748 0.829390 0.212227 Cr\n0.332399 0.166208 0.102310 O\n0.833781 0.667571 0.102331 O\n0.666651 0.333341 0.600108 O\n0.520885 0.041780 0.841576 O\n0.520884 0.479136 0.841583 O\n0.667602 0.833809 0.602310 O\n0.479116 0.520895 0.341576 O\n0.041779 0.520905 0.341591 O\n0.166218 0.332439 0.602319 O\n-0.000002 0.000019 0.808525 O\n0.000002 0.000021 0.308525 O\n0.333349 0.666690 0.100108 O\n0.958222 0.479129 0.841591 O\n0.166220 0.833790 0.602330 O\n0.479116 0.958253 0.341583 O\n0.833782 0.166222 0.102320 O\n",
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{
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"structure_string": "Mg2 H4 C6 O8\n1.0\n4.593207 -0.190341 1.130152\n-0.293051 5.854484 1.670779\n0.014021 -0.034117 7.148473\nMg H C O\n2 4 6 8\ndirect\n0.336093 0.142048 0.596092 Mg\n0.064401 0.212487 0.115880 Mg\n0.455521 0.677339 0.650010 H\n0.298896 0.834765 0.031764 H\n0.792987 0.601517 0.534481 H\n0.622159 0.694397 0.060965 H\n0.425002 0.757558 0.138609 C\n0.669771 0.636879 0.673443 C\n0.527298 0.927327 0.233390 C\n0.246078 0.546713 0.289189 C\n0.626100 0.411232 0.836509 C\n0.829243 0.851262 0.684378 C\n0.392944 0.278036 0.857659 O\n0.802343 0.359402 0.942144 O\n0.319662 0.463387 0.451438 O\n0.722210 0.039826 0.623368 O\n0.792707 0.936918 0.235286 O\n0.068433 0.849416 0.736952 O\n0.342949 0.054889 0.306388 O\n0.040448 0.459840 0.239343 O\n",
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{
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"structure_string": "Li3 Fe1 F6\n1.0\n2.432317 -4.212897 -0.000000\n2.432317 4.212897 0.000000\n0.000000 0.000000 4.684919\nLi Fe F\n3 1 6\ndirect\n0.333333 0.666668 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.666668 0.333333 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.306482 0.250231 F\n0.000000 0.693519 0.749769 F\n0.306482 0.000000 0.250231 F\n0.306482 0.306482 0.749769 F\n0.693519 0.000000 0.749769 F\n0.693519 0.693519 0.250231 F\n",
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{
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"structure_string": "Co4 B4 O10\n1.0\n3.109337 0.013949 0.025048\n-0.155313 6.261095 0.084189\n-0.092643 -2.243547 8.845149\nCo B O\n4 4 10\ndirect\n0.731160 0.215126 0.349107 Co\n0.268843 0.784873 0.650894 Co\n0.228267 0.381661 0.100075 Co\n0.771736 0.618338 0.899925 Co\n0.699074 0.687413 0.360244 B\n0.300929 0.312586 0.639756 B\n0.341815 0.883847 0.168278 B\n0.658189 0.116152 0.831722 B\n0.433964 0.135608 0.698880 O\n0.566039 0.864391 0.301121 O\n0.267385 0.515271 0.736693 O\n0.732618 0.484728 0.263308 O\n0.261521 0.700463 0.056234 O\n0.232869 0.095123 0.174546 O\n0.738482 0.299536 0.943766 O\n0.779173 0.727113 0.510401 O\n0.767134 0.904876 0.825454 O\n0.220830 0.272886 0.489599 O\n",
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{
"id": "jvasp-47475",
"created_at": "2022-09-04T14:37:03.555659Z",
"updated_at": "2022-09-04T14:37:03.555669Z",
"structure_string": "Co5 Cu1 O8\n1.0\n-4.083996 4.083996 -0.036217\n4.083996 -0.036217 4.083996\n4.047779 4.047779 0.000000\nCo Cu O\n5 1 8\ndirect\n0.625000 0.250000 0.125000 Co\n0.001673 0.996657 0.001673 Co\n0.625000 0.250000 0.625000 Co\n0.248327 0.503344 0.248327 Co\n0.125000 0.750001 0.625000 Co\n0.625000 0.750000 0.625000 Cu\n0.844748 0.245793 0.377103 O\n0.386102 0.227797 0.386102 O\n0.863899 0.272202 0.863899 O\n0.872897 0.721851 0.405252 O\n0.405252 0.254207 0.872897 O\n0.872897 0.721851 0.872897 O\n0.377103 0.778149 0.377103 O\n0.377103 0.778149 0.844748 O\n",
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"created_at": "2022-09-04T14:38:43.804490Z",
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"structure_string": "Li4 V6 O12\n1.0\n4.948832 -0.022917 0.653787\n-0.768218 6.495269 -0.797132\n0.032849 -0.080043 6.588369\nLi V O\n4 6 12\ndirect\n-0.000019 0.669869 0.669861 Li\n0.500019 0.169861 0.169870 Li\n-0.000034 0.330122 0.330149 Li\n0.500034 0.830147 0.830121 Li\n0.750009 0.249969 0.749972 V\n0.249993 0.750032 0.250029 V\n0.750002 0.907118 0.407116 V\n0.750002 0.592808 0.092806 V\n0.249998 0.092886 0.592886 V\n0.249997 0.407190 0.907190 V\n0.127421 0.031566 0.313436 O\n0.627420 0.531526 0.813378 O\n0.872585 0.968434 0.686573 O\n0.372574 0.468475 0.186615 O\n0.372578 0.813438 0.531563 O\n0.384754 0.132920 0.867131 O\n0.115253 0.367134 0.632917 O\n0.615254 0.867078 0.132872 O\n0.884739 0.632868 0.367083 O\n0.127425 0.686618 0.968473 O\n0.872580 0.313374 0.031531 O\n0.627415 0.186569 0.468438 O\n",
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],
"chemical_system": "Li-O-V",
"density": 4.1300503325822575,
"density_atomic": 0.10414395464617765,
"volume": 211.24605911830002,
"volume_molar": 5.78251592275311,
"formula_full": "Li4 V6 O12",
"formula_reduced": "Li2V3O6",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 2.9565966909090906,
"spacegroup": 12
}
]
}