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{
"id": "jvasp-11321",
"created_at": "2022-09-04T14:37:08.622703Z",
"updated_at": "2022-09-04T14:37:08.622729Z",
"structure_string": "Zn2 Sb2 F10\n1.0\n5.152903 0.191607 1.218077\n-1.392738 4.788259 0.695479\n0.057869 -1.292264 7.943801\nZn Sb F\n2 2 10\ndirect\n0.383976 0.556674 0.222189 Zn\n0.732943 0.574151 0.781469 Zn\n0.043074 0.082920 0.013871 Sb\n0.480314 0.073090 0.513767 Sb\n0.070883 0.840476 0.788995 F\n0.784009 -0.022596 0.344810 F\n0.605787 0.875664 0.686250 F\n0.817612 0.256634 0.901831 F\n0.350623 0.325761 0.841998 F\n0.785119 0.394133 0.557653 F\n0.635367 0.741073 0.026926 F\n0.320395 0.657863 0.454872 F\n0.059451 0.481541 0.135327 F\n0.416601 0.178632 0.232096 F\n",
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{
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"updated_at": "2022-09-04T14:38:44.410304Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n6.492005 0.066858 -3.301989\n-1.449911 5.277531 1.044425\n0.027071 -0.049616 6.897887\nLi Mn O F\n4 4 2 12\ndirect\n0.792139 0.307459 0.394785 Li\n0.918164 0.791045 0.132255 Li\n0.081837 0.208954 0.867744 Li\n0.207862 0.692540 0.605215 Li\n0.594918 0.222177 0.863373 Mn\n0.281125 0.340668 0.416926 Mn\n0.718876 0.659331 0.583074 Mn\n0.405082 0.777823 0.136627 Mn\n0.499394 0.501208 0.317186 O\n0.500606 0.498791 0.682814 O\n0.905702 0.838549 0.830836 F\n0.187920 0.687924 0.285250 F\n0.665061 0.925709 0.026531 F\n0.919127 0.717255 0.461245 F\n0.080873 0.282744 0.538755 F\n0.393037 0.019336 0.622221 F\n0.812081 0.312075 0.714750 F\n0.094298 0.161451 0.169163 F\n0.759332 0.420637 0.103969 F\n0.240669 0.579363 0.896031 F\n0.334940 0.074290 0.973469 F\n0.606963 0.980663 0.377779 F\n",
"nsites": 22,
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"density_atomic": 0.09260236888263762,
"volume": 237.57491590611852,
"volume_molar": 6.50322538469004,
"formula_full": "Li4 Mn4 O2 F12",
"formula_reduced": "Li2Mn2OF6",
"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-113207",
"created_at": "2022-09-04T14:38:45.354443Z",
"updated_at": "2022-09-04T14:38:45.354467Z",
"structure_string": "Li3 Cr2 Co1 O6\n1.0\n6.299404 -0.003175 1.467718\n5.630668 2.824548 1.467718\n0.023790 0.005626 5.784020\nLi Cr Co O\n3 2 1 6\ndirect\n0.162605 0.162607 0.168480 Li\n0.499998 0.500002 0.500000 Li\n0.837391 0.837397 0.831520 Li\n0.164997 0.165000 0.673178 Cr\n0.834999 0.835004 0.326823 Cr\n0.499999 0.500001 0.000000 Co\n0.659704 0.659709 0.908867 O\n0.995898 0.995903 0.229726 O\n0.329110 0.329113 0.568086 O\n0.004098 0.004100 0.770275 O\n0.340293 0.340295 0.091134 O\n0.670886 0.670890 0.431914 O\n",
"nsites": 12,
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],
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"density": 4.513739706819436,
"density_atomic": 0.11660217325378193,
"volume": 102.91403380520428,
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"formula_full": "Li3 Cr2 Co1 O6",
"formula_reduced": "Li3Cr2CoO6",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 12
},
{
"id": "jvasp-113205",
"created_at": "2022-09-04T14:38:44.378814Z",
"updated_at": "2022-09-04T14:38:44.378843Z",
"structure_string": "Li4 Co2 Ni2 O8\n1.0\n4.944488 0.015567 -2.930829\n-1.586276 4.680539 -2.935004\n-0.024057 -0.015567 5.747794\nLi Co Ni O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500001 0.000000 Li\n-0.000001 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 0.500000 0.000000 Co\n-0.000000 -0.000000 0.499999 Co\n0.500000 -0.000000 0.499999 Ni\n0.000000 0.000000 0.000000 Ni\n0.770164 0.750160 0.020005 O\n0.767270 0.249405 0.982133 O\n0.232729 0.214863 0.482134 O\n0.769845 0.249841 0.520004 O\n0.230154 0.750159 0.479996 O\n0.767270 0.785137 0.517866 O\n0.232729 0.750595 0.017866 O\n0.229836 0.249840 0.979994 O\n",
"nsites": 16,
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"formula_full": "Li4 Co2 Ni2 O8",
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{
"id": "jvasp-113202",
"created_at": "2022-09-04T14:38:47.080233Z",
"updated_at": "2022-09-04T14:38:47.080262Z",
"structure_string": "Li5 Mn3 Co2 O10\n1.0\n4.775316 -0.007849 -1.612882\n-1.255368 4.734347 -1.244509\n-0.036629 0.072067 7.593426\nLi Mn Co O\n5 3 2 10\ndirect\n0.092555 0.799261 0.583538 Li\n0.715362 0.616927 0.223986 Li\n0.500000 0.500001 0.500001 Li\n0.284639 0.383074 0.776015 Li\n0.907446 0.200740 0.416463 Li\n0.500000 -0.000000 0.000000 Mn\n0.108150 0.311877 0.110349 Mn\n0.891850 0.688124 0.889652 Mn\n0.697711 0.100010 0.696520 Co\n0.302289 0.899991 0.303481 Co\n0.710662 0.329995 0.953983 O\n0.908904 0.931709 0.143265 O\n0.289338 0.670006 0.046018 O\n0.680052 0.870425 0.454521 O\n0.524455 0.768680 0.761947 O\n0.113519 0.557751 0.337903 O\n0.886481 0.442250 0.662098 O\n0.475545 0.231321 0.238054 O\n0.319948 0.129576 0.545480 O\n0.091096 0.068292 0.856736 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.6116719964959,
"density_atomic": 0.11635244687733932,
"volume": 171.89152902890243,
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"formula_full": "Li5 Mn3 Co2 O10",
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"spacegroup": 2
},
{
"id": "jvasp-113201",
"created_at": "2022-09-04T14:38:45.201768Z",
"updated_at": "2022-09-04T14:38:45.201797Z",
"structure_string": "Li2 Co3 Ni1 O8\n1.0\n4.914637 0.015761 2.837175\n1.645554 4.630989 2.837175\n0.022252 0.015761 5.674745\nLi Co Ni O\n2 3 1 8\ndirect\n0.873380 0.873380 0.873382 Li\n0.126619 0.126619 0.126619 Li\n0.500000 -0.000000 0.500000 Co\n-0.000001 0.500000 0.500000 Co\n0.500000 0.500000 0.000001 Co\n0.500000 0.500000 0.500001 Ni\n0.290422 0.736993 0.736994 O\n0.736993 0.290422 0.736994 O\n0.264138 0.264138 0.264139 O\n0.736993 0.736993 0.290423 O\n0.263006 0.263006 0.709578 O\n0.735861 0.735861 0.735863 O\n0.263006 0.709578 0.263007 O\n0.709578 0.263006 0.263007 O\n",
"nsites": 14,
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],
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"formula_full": "Li2 Co3 Ni1 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-113200",
"created_at": "2022-09-04T14:38:47.451169Z",
"updated_at": "2022-09-04T14:38:47.451177Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n8.348879 0.000000 0.000000\n-0.000000 4.280854 1.976298\n-0.000000 0.308808 7.113990\nLi Fe P O\n2 2 4 14\ndirect\n0.515534 0.680416 0.787522 Li\n0.015534 0.319583 0.212478 Li\n0.157874 0.718193 0.727823 Fe\n0.657875 0.281806 0.272177 Fe\n0.812469 0.563233 0.551408 P\n0.208903 0.936460 0.005825 P\n0.708903 0.063540 0.994175 P\n0.312469 0.436767 0.448592 P\n0.473005 0.311759 0.414928 O\n0.174372 0.204626 0.480291 O\n0.831050 0.438982 0.387311 O\n0.056255 0.773567 0.978139 O\n0.271075 0.760972 0.242330 O\n0.771075 0.239028 0.757670 O\n0.973005 0.688241 0.585073 O\n0.331050 0.561017 0.612689 O\n0.674373 0.795373 0.519709 O\n0.832993 0.109680 0.138462 O\n0.332993 0.890319 0.861538 O\n0.673680 0.729778 0.022754 O\n0.556255 0.226432 0.021861 O\n0.173679 0.270221 -0.022754 O\n",
"nsites": 22,
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],
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},
{
"id": "jvasp-113199",
"created_at": "2022-09-04T14:38:46.259898Z",
"updated_at": "2022-09-04T14:38:46.259931Z",
"structure_string": "Ni6 O2 F10\n1.0\n5.251125 0.086934 1.717748\n1.360798 5.072485 1.717748\n-0.014051 -0.010964 7.312484\nNi O F\n6 2 10\ndirect\n0.650394 0.650394 0.849428 Ni\n0.668161 0.668160 0.333781 Ni\n0.331841 0.331841 0.666218 Ni\n0.349607 0.349607 0.150571 Ni\n-0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.702863 0.297138 0.000000 O\n0.297139 0.702862 -0.000000 O\n0.099407 0.099408 0.701330 F\n0.437048 0.437048 0.369072 F\n0.768249 0.768248 0.037333 F\n0.900594 0.900593 0.298669 F\n0.980248 0.366009 0.329800 F\n0.231752 0.231753 0.962667 F\n0.633991 0.019753 0.670199 F\n0.366010 0.980248 0.329800 F\n0.562953 0.562953 0.630927 F\n0.019753 0.633992 0.670199 F\n",
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"density_atomic": 0.09273297617777902,
"volume": 194.10570804383627,
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"formula_full": "Ni6 O2 F10",
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"spacegroup": 12
},
{
"id": "jvasp-113198",
"created_at": "2022-09-04T14:38:44.327941Z",
"updated_at": "2022-09-04T14:38:44.327968Z",
"structure_string": "Li4 Fe4 O2 F8\n1.0\n2.853095 0.000078 -0.000006\n1.427035 4.863422 0.000015\n-0.000017 0.000058 12.764336\nLi Fe O F\n4 4 2 8\ndirect\n0.775024 0.449617 0.888402 Li\n0.224971 0.550385 0.388401 Li\n0.511668 0.976371 0.992409 Li\n0.488331 0.023631 0.492407 Li\n0.750077 0.500110 0.616565 Fe\n0.249926 0.499889 0.116566 Fe\n0.962634 0.075266 0.257554 Fe\n0.037362 0.924730 0.757555 Fe\n0.324301 0.351826 0.254195 O\n0.675694 0.648173 0.754195 O\n0.873612 0.252544 0.028307 F\n0.126389 0.747457 0.528307 F\n0.847864 0.304637 0.466182 F\n0.152135 0.695365 0.966183 F\n0.578276 0.843062 0.143819 F\n0.421729 0.156940 0.643819 F\n0.579211 0.841851 0.352567 F\n0.420785 0.158148 0.852568 F\n",
"nsites": 18,
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],
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"density": 4.0795777843089605,
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"volume": 177.11401639124543,
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"formula_full": "Li4 Fe4 O2 F8",
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},
{
"id": "jvasp-113197",
"created_at": "2022-09-04T14:38:46.933588Z",
"updated_at": "2022-09-04T14:38:46.933621Z",
"structure_string": "K4 Na2 Fe1 H3 F12\n1.0\n5.895349 -0.000000 0.000000\n0.000000 5.717145 0.390772\n-0.000000 -0.014326 8.338602\nK Na Fe H F\n4 2 1 3 12\ndirect\n0.499422 0.947442 0.755796 K\n0.985674 0.515425 0.267960 K\n0.499422 0.052558 0.244204 K\n0.985674 0.484575 0.732039 K\n0.008054 -0.000000 -0.000000 Na\n0.487367 0.500000 0.500000 Na\n0.990500 -0.000000 0.500000 Fe\n0.389471 0.631074 0.125279 H\n0.389471 0.368926 0.874721 H\n0.753534 0.500000 -0.000000 H\n0.770842 0.701029 0.988402 F\n0.770842 0.298971 0.011597 F\n0.475988 0.469729 0.763397 F\n0.475988 0.530271 0.236603 F\n0.288753 0.743887 0.035161 F\n0.762871 0.231285 0.495964 F\n0.216138 0.230411 0.495354 F\n0.991114 0.011703 0.273802 F\n0.991114 0.988297 0.726198 F\n0.762871 0.768715 0.504035 F\n0.288753 0.256114 0.964839 F\n0.216138 0.769589 0.504645 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.8901638199390627,
"density_atomic": 0.07826898687807708,
"volume": 281.081956947652,
"volume_molar": 7.694159590159182,
"formula_full": "K4 Na2 Fe1 H3 F12",
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"spacegroup": 3
},
{
"id": "jvasp-113193",
"created_at": "2022-09-04T14:38:46.232572Z",
"updated_at": "2022-09-04T14:38:46.232588Z",
"structure_string": "Co6 P4 O16\n1.0\n4.736850 0.000082 0.000072\n-0.000117 5.896110 -0.109269\n-0.000131 -0.057617 10.227228\nCo P O\n6 4 16\ndirect\n0.499999 0.500001 0.500002 Co\n0.015404 0.761285 0.722889 Co\n0.484593 0.761284 0.222888 Co\n0.000000 0.499998 -0.000003 Co\n0.515405 0.238715 0.777111 Co\n0.984594 0.238717 0.277111 Co\n0.927535 0.746629 0.403010 P\n0.572464 0.746630 0.903010 P\n0.072464 0.253369 0.596990 P\n0.427537 0.253371 0.096989 P\n0.251487 0.733236 0.399148 O\n0.807127 0.944864 0.322805 O\n0.692877 0.944866 0.822808 O\n0.751489 0.266763 0.100852 O\n0.248513 0.733240 0.899148 O\n0.748513 0.266758 0.600852 O\n0.809182 0.745883 0.544580 O\n0.276848 0.467388 0.164918 O\n0.690816 0.745877 0.044580 O\n0.190815 0.254122 0.455420 O\n0.776847 0.532611 0.335082 O\n0.307128 0.055135 0.177195 O\n0.223147 0.467385 0.664921 O\n0.723147 0.532614 0.835079 O\n0.309184 0.254116 0.955420 O\n0.192878 0.055133 0.677192 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.09103440234489821,
"volume": 285.6063128914154,
"volume_molar": 6.615236223756562,
"formula_full": "Co6 P4 O16",
"formula_reduced": "Co3(PO4)2",
"formula_anonymous": "A2B3C8",
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"spacegroup": 14
},
{
"id": "jvasp-113192",
"created_at": "2022-09-04T14:38:46.877920Z",
"updated_at": "2022-09-04T14:38:46.877944Z",
"structure_string": "Ba4 Ce1 Mn3 O12\n1.0\n5.572066 -0.017523 8.482943\n2.523825 4.967750 8.482943\n-0.028658 -0.017523 10.149258\nBa Ce Mn O\n4 1 3 12\ndirect\n0.282652 0.282652 0.282652 Ba\n0.131081 0.131081 0.131080 Ba\n0.717348 0.717349 0.717347 Ba\n0.868920 0.868920 0.868918 Ba\n0.000000 0.000000 0.000000 Ce\n0.414049 0.414049 0.414048 Mn\n0.585952 0.585952 0.585950 Mn\n0.500000 0.500001 0.499999 Mn\n0.311238 0.776835 0.776833 O\n0.605807 0.605807 0.163399 O\n0.605807 0.163401 0.605806 O\n0.394193 0.394194 0.836599 O\n0.394194 0.836600 0.394192 O\n0.223166 0.223167 0.688762 O\n0.836600 0.394194 0.394192 O\n0.776834 0.311238 0.776833 O\n0.163401 0.605807 0.605806 O\n0.776835 0.776835 0.311236 O\n0.223167 0.688763 0.223165 O\n0.688763 0.223167 0.223165 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.137772470773518,
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"volume": 283.0517665041434,
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"formula_full": "Ba4 Ce1 Mn3 O12",
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}
]
}