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{
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{
"id": "jvasp-119260",
"created_at": "2022-09-04T14:38:28.602372Z",
"updated_at": "2022-09-04T14:38:28.602391Z",
"structure_string": "Ti8 Mn4 O16\n1.0\n5.789204 -0.001064 1.741586\n3.157638 5.155304 -0.000176\n0.006886 -0.003913 10.470993\nTi Mn O\n8 4 16\ndirect\n0.499997 0.500001 0.000004 Ti\n0.500003 -0.000001 0.499996 Ti\n0.500026 0.249959 0.250005 Ti\n0.499974 0.750042 0.749994 Ti\n0.500026 0.750012 0.250006 Ti\n0.499973 0.249989 0.749994 Ti\n0.999982 0.750007 0.250004 Ti\n0.000019 0.249993 0.749996 Ti\n0.875014 0.812495 0.937470 Mn\n0.124987 0.187505 0.062527 Mn\n0.874981 0.312508 0.437526 Mn\n0.125017 0.687494 0.562475 Mn\n0.740062 0.610151 0.870039 O\n0.740096 0.110155 0.370051 O\n0.259897 0.350256 0.629951 O\n0.259925 0.850220 0.129967 O\n0.740073 0.149785 0.870033 O\n0.740106 0.649741 0.370048 O\n0.279747 0.610134 0.870047 O\n0.740069 0.379962 0.639885 O\n0.259868 0.120075 0.860157 O\n0.259931 0.620039 0.360114 O\n0.259907 0.889847 0.629947 O\n0.259935 0.389848 0.129961 O\n0.720257 0.389865 0.129954 O\n0.740131 0.879927 0.139843 O\n0.279704 0.110152 0.370056 O\n0.720293 0.889850 0.629943 O\n",
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{
"id": "jvasp-53455",
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"structure_string": "Yb12 Dy4 Sb12\n1.0\n9.320509 -0.000000 0.000000\n0.000000 9.320509 0.000000\n-0.000000 0.000000 9.320509\nYb Dy Sb\n12 4 12\ndirect\n0.822808 0.677192 0.322808 Yb\n0.430961 0.430961 0.430961 Yb\n0.172902 0.827098 0.327098 Yb\n0.322808 0.822808 0.677192 Yb\n0.672902 0.672902 0.672902 Yb\n0.327098 0.172902 0.827098 Yb\n0.930961 0.069039 0.569039 Yb\n0.677192 0.322808 0.822808 Yb\n0.827098 0.327098 0.172902 Yb\n0.177192 0.177192 0.177192 Yb\n0.569039 0.930961 0.069039 Yb\n0.069039 0.569039 0.930961 Yb\n0.428411 0.571589 0.071589 Dy\n0.928411 0.928411 0.928411 Dy\n0.571589 0.071589 0.428411 Dy\n0.071589 0.428411 0.571589 Dy\n0.870224 0.001031 0.245446 Sb\n0.498969 0.754554 0.370224 Sb\n0.254554 0.129776 0.501031 Sb\n0.629776 0.998969 0.745446 Sb\n0.998969 0.745446 0.629776 Sb\n0.754554 0.370224 0.498969 Sb\n0.370224 0.498969 0.754554 Sb\n0.001031 0.245446 0.870224 Sb\n0.745446 0.629776 0.998969 Sb\n0.129776 0.501031 0.254554 Sb\n0.501031 0.254554 0.129776 Sb\n0.245446 0.870224 0.001031 Sb\n",
"nsites": 28,
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"density_atomic": 0.03458112684506854,
"volume": 809.6902141288365,
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{
"id": "jvasp-117397",
"created_at": "2022-09-04T14:38:26.466608Z",
"updated_at": "2022-09-04T14:38:26.466623Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n5.117299 -0.024434 -0.969565\n-2.341510 5.483746 -1.045428\n0.087955 0.004795 10.312150\nLi Mn O F\n8 4 4 12\ndirect\n0.250000 0.375001 0.250000 Li\n0.250002 0.875000 0.250000 Li\n0.750000 0.625003 0.750001 Li\n0.750000 0.125003 0.750000 Li\n0.311639 0.801001 0.862534 Li\n0.311638 0.301000 0.862534 Li\n0.188363 0.449002 0.637466 Li\n0.188362 0.949002 0.637466 Li\n0.856400 0.550809 0.377855 Mn\n0.643603 0.699193 0.122146 Mn\n0.856402 0.050811 0.377855 Mn\n0.643600 0.199190 0.122146 Mn\n0.574652 0.732222 0.299462 O\n0.574651 0.232219 0.299460 O\n0.925352 0.017783 0.200541 O\n0.925351 0.517781 0.200539 O\n0.443619 0.790130 0.699028 F\n0.443619 0.290129 0.699028 F\n0.056384 0.459873 0.800973 F\n0.056383 0.959873 0.800973 F\n0.849780 0.586379 0.560089 F\n0.849781 0.086379 0.560088 F\n0.650223 0.663624 0.939912 F\n0.650222 0.163623 0.939913 F\n0.338110 0.376883 0.068696 F\n0.338111 0.876884 0.068696 F\n0.161891 0.373118 0.431304 F\n0.161892 0.873119 0.431305 F\n",
"nsites": 28,
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"density_atomic": 0.09678679350863861,
"volume": 289.29566715629323,
"volume_molar": 6.222068674547525,
"formula_full": "Li8 Mn4 O4 F12",
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"formula_anonymous": "ABC2D3",
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{
"id": "jvasp-117415",
"created_at": "2022-09-04T14:38:26.526449Z",
"updated_at": "2022-09-04T14:38:26.526466Z",
"structure_string": "Li4 Fe3 Co5 O16\n1.0\n2.827528 -0.000000 0.000000\n0.000000 4.985780 0.362693\n-0.000000 0.073143 18.357775\nLi Fe Co O\n4 3 5 16\ndirect\n-0.000000 0.249795 0.746637 Li\n-0.000000 0.500000 -0.000000 Li\n-0.000000 0.750204 0.253363 Li\n0.000000 -0.000000 0.500000 Li\n-0.000000 0.877098 0.875613 Fe\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.122902 0.124387 Fe\n0.500000 0.751905 0.750034 Co\n-0.000000 0.626736 0.624876 Co\n0.500000 0.500000 0.500000 Co\n-0.000000 0.373264 0.375123 Co\n0.500000 0.248094 0.249966 Co\n-0.000000 0.149793 0.942200 O\n-0.000000 0.897176 0.691737 O\n0.500000 0.971257 0.184456 O\n0.500000 0.028742 0.815543 O\n0.500000 0.776441 0.564703 O\n-0.000000 0.850206 0.057799 O\n-0.000000 0.644873 0.441577 O\n-0.000000 0.390700 0.190865 O\n0.500000 0.476239 0.685386 O\n0.500000 0.523761 0.314614 O\n-0.000000 0.609300 0.809134 O\n-0.000000 0.355126 0.558423 O\n-0.000000 0.102824 0.308263 O\n0.500000 0.279719 0.064375 O\n0.500000 0.720281 0.935625 O\n0.500000 0.223558 0.435297 O\n",
"nsites": 28,
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"density_atomic": 0.10822406876974154,
"volume": 258.72248491759296,
"volume_molar": 5.564511506966863,
"formula_full": "Li4 Fe3 Co5 O16",
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"formula_anonymous": "A3B4C5D16",
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},
{
"id": "jvasp-117445",
"created_at": "2022-09-04T14:38:27.510073Z",
"updated_at": "2022-09-04T14:38:27.510091Z",
"structure_string": "Li4 V4 O4 F16\n1.0\n5.071488 0.019780 -0.133363\n-0.204619 6.961758 -2.783560\n-0.166650 -0.080659 9.541291\nLi V O F\n4 4 4 16\ndirect\n0.056761 0.611565 0.373957 Li\n0.292330 0.645725 0.764151 Li\n0.016824 0.101269 0.383104 Li\n0.511428 0.145031 0.890676 Li\n0.560037 0.942276 0.496471 V\n0.534777 0.455176 0.477949 V\n0.956400 0.559177 0.004870 V\n0.012362 0.054225 0.006451 V\n0.811259 0.363600 0.410190 O\n0.151700 0.247347 0.001494 O\n0.835030 0.756239 0.002733 O\n0.670229 0.734786 0.490472 O\n0.688531 0.379460 0.914943 F\n0.136639 0.057630 0.189078 F\n0.362283 0.243622 0.484456 F\n0.113049 0.468662 0.820801 F\n0.701693 0.144018 0.086330 F\n0.629519 0.549363 0.678333 F\n0.363547 0.447357 0.305901 F\n0.226432 0.872084 0.404369 F\n0.279293 0.892191 0.909072 F\n0.862379 0.558454 0.189230 F\n0.822875 0.964384 0.824797 F\n0.277893 0.638867 0.090437 F\n0.834586 0.109386 0.579852 F\n0.666311 0.949180 0.320303 F\n0.216403 0.617893 0.563591 F\n0.400740 0.042695 0.673508 F\n",
"nsites": 28,
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"volume": 335.62154564151575,
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"formula_full": "Li4 V4 O4 F16",
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},
{
"id": "jvasp-5590",
"created_at": "2022-09-04T14:38:16.898207Z",
"updated_at": "2022-09-04T14:38:16.898221Z",
"structure_string": "P8 Se20\n1.0\n0.000000 5.759144 0.008214\n20.376477 0.000000 0.000000\n0.000000 -2.790013 -6.420013\nP Se\n8 20\ndirect\n0.727105 0.666114 0.731653 P\n0.772894 0.166114 0.268347 P\n0.272894 0.333886 0.268347 P\n0.227106 0.833886 0.731653 P\n0.298962 0.545910 0.723889 P\n0.201038 0.045909 0.276111 P\n0.701037 0.454091 0.276111 P\n0.798962 0.954091 0.723889 P\n0.844424 0.895053 0.014948 Se\n0.634378 0.692426 0.012390 Se\n0.865621 0.192426 -0.012390 Se\n0.800487 0.053225 0.267791 Se\n0.134378 0.807574 0.012390 Se\n0.699513 0.553225 0.732210 Se\n0.655576 0.395053 -0.014947 Se\n0.365621 0.307574 -0.012390 Se\n0.155576 0.104947 -0.014947 Se\n0.430900 0.106584 0.565492 Se\n0.569100 0.893416 0.434508 Se\n0.930900 0.393416 0.565492 Se\n0.300487 0.446775 0.267791 Se\n0.069100 0.606584 0.434508 Se\n0.867014 0.806804 0.445220 Se\n0.632985 0.306804 0.554781 Se\n0.132986 0.193196 0.554780 Se\n0.367015 0.693197 0.445220 Se\n0.344424 0.604947 0.014948 Se\n0.199513 0.946776 0.732209 Se\n",
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"formula_full": "P8 Se20",
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"spacegroup": 14
},
{
"id": "jvasp-20127",
"created_at": "2022-09-04T14:38:27.773270Z",
"updated_at": "2022-09-04T14:38:27.773281Z",
"structure_string": "U2 Be26\n1.0\n6.217054 0.000000 3.589418\n2.072352 5.861495 3.589418\n0.000000 0.000000 7.178835\nU Be\n2 26\ndirect\n0.250000 0.250000 0.250000 U\n0.749999 0.750001 0.750001 U\n0.940221 0.708077 0.291924 Be\n0.208076 0.559778 0.440223 Be\n0.559777 0.440223 0.208077 Be\n0.440222 0.208077 0.559778 Be\n0.208076 0.440223 0.791924 Be\n0.208076 0.791924 0.559778 Be\n0.791923 0.440223 0.559779 Be\n0.291923 0.708077 0.059778 Be\n0.291923 0.940223 0.708077 Be\n0.940222 0.059778 0.708078 Be\n0.708076 0.059778 0.291924 Be\n0.059777 0.708077 0.940223 Be\n0.059777 0.291924 0.708077 Be\n0.940222 0.291924 0.059778 Be\n0.791923 0.559778 0.208077 Be\n0.559777 0.791924 0.440223 Be\n0.559777 0.208077 0.791924 Be\n0.440222 0.791924 0.208077 Be\n0.791923 0.208077 0.440223 Be\n0.440222 0.559778 0.791924 Be\n0.291923 0.059778 0.940223 Be\n0.499999 0.500000 0.500001 Be\n0.000000 0.000000 0.000000 Be\n0.708075 0.940223 0.059778 Be\n0.059777 0.940223 0.291924 Be\n0.708076 0.291924 0.940224 Be\n",
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{
"id": "jvasp-35167",
"created_at": "2022-09-04T14:38:16.347765Z",
"updated_at": "2022-09-04T14:38:16.347801Z",
"structure_string": "Li6 B2 P4 O16\n1.0\n5.165571 -0.009315 0.018572\n-0.022772 7.436162 0.001462\n-2.059691 -1.500513 7.317206\nLi B P O\n6 2 4 16\ndirect\n0.223922 0.865171 0.694319 Li\n0.776079 0.134829 0.305681 Li\n0.324564 0.514478 0.853247 Li\n0.675436 0.485523 0.146753 Li\n0.857290 0.472096 0.607167 Li\n0.142710 0.527905 0.392833 Li\n0.741456 0.040261 0.769775 B\n0.258545 0.959740 0.230225 B\n0.119622 0.252787 0.056009 P\n0.880378 0.747214 0.943991 P\n0.368395 0.214727 0.547117 P\n0.631605 0.785274 0.452883 P\n0.177561 0.063327 0.391747 O\n0.822440 0.936673 0.608253 O\n0.312232 0.407195 0.059080 O\n0.687769 0.592806 0.940920 O\n0.283630 0.081609 0.105923 O\n0.716371 0.918391 0.894077 O\n0.199356 0.371239 0.600519 O\n0.055829 0.810256 0.146224 O\n0.943103 0.307958 0.186600 O\n0.056897 0.692043 0.813400 O\n0.468422 0.111254 0.711990 O\n0.531578 0.888747 0.288009 O\n0.398416 0.725584 0.517788 O\n0.944171 0.189744 0.853776 O\n0.800645 0.628762 0.399481 O\n0.601584 0.274416 0.482212 O\n",
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"density_atomic": 0.09951536782689684,
"volume": 281.3635784244392,
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"formula_full": "Li6 B2 P4 O16",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-51740",
"created_at": "2022-09-04T14:38:16.082579Z",
"updated_at": "2022-09-04T14:38:16.082618Z",
"structure_string": "Yb4 Mg4 Ni4 H16\n1.0\n6.589115 -0.000000 0.000000\n0.000000 6.589115 -0.000000\n-0.000000 -0.000000 6.589115\nYb Mg Ni H\n4 4 4 16\ndirect\n0.155932 0.655932 0.844067 Yb\n0.655932 0.844067 0.155932 Yb\n0.844067 0.155932 0.655932 Yb\n0.344068 0.344068 0.344068 Yb\n0.841074 0.341075 0.158925 Mg\n0.341075 0.158925 0.841074 Mg\n0.158925 0.841074 0.341075 Mg\n0.658925 0.658925 0.658925 Mg\n0.044045 0.044045 0.044045 Ni\n0.544044 0.455955 0.955955 Ni\n0.955955 0.544044 0.455955 Ni\n0.455955 0.955955 0.544044 Ni\n0.234788 0.057219 0.562642 H\n0.557219 0.937357 0.765211 H\n0.062642 0.265212 0.942780 H\n0.734788 0.442780 0.437357 H\n0.942780 0.062642 0.265212 H\n0.437357 0.734788 0.442780 H\n0.765211 0.557219 0.937357 H\n0.095028 0.404972 0.595028 H\n0.937357 0.765211 0.557219 H\n0.265212 0.942780 0.062642 H\n0.904971 0.904971 0.904971 H\n0.404972 0.595028 0.095028 H\n0.562642 0.234788 0.057219 H\n0.595028 0.095028 0.404972 H\n0.442780 0.437357 0.734788 H\n0.057219 0.562642 0.234788 H\n",
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{
"id": "jvasp-54706",
"created_at": "2022-09-04T14:38:15.445863Z",
"updated_at": "2022-09-04T14:38:15.445889Z",
"structure_string": "Lu4 H12 O12\n1.0\n-4.068562 4.103908 4.068562\n4.103908 -4.068562 4.068562\n4.033216 4.033216 -4.033216\nLu H O\n4 12 12\ndirect\n0.500000 -0.000000 0.000000 Lu\n-0.000000 -0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500001 Lu\n0.376259 0.827737 0.545175 H\n0.623741 0.172263 0.454827 H\n0.274419 0.960147 0.315126 H\n0.960147 0.685728 0.645024 H\n0.039853 0.314272 0.354978 H\n0.725581 0.039853 0.684876 H\n0.827737 0.451479 0.282564 H\n0.548521 0.376259 0.831085 H\n0.451479 0.623741 0.168917 H\n0.685728 0.725581 0.040705 H\n0.314272 0.274419 0.959297 H\n0.172263 0.548521 0.717439 H\n0.847886 0.164526 0.685055 O\n0.152114 0.835474 0.314947 O\n0.835474 0.683358 0.520529 O\n0.164526 0.316642 0.479473 O\n0.168528 0.668932 0.838974 O\n0.331068 0.499594 0.170041 O\n0.668932 0.500406 0.829961 O\n0.683358 0.847886 0.162832 O\n0.316642 0.152114 0.837170 O\n0.499594 0.168528 0.329555 O\n0.831472 0.331068 0.161028 O\n0.500406 0.831472 0.670447 O\n",
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"formula_full": "Lu4 H12 O12",
"formula_reduced": "Lu(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 148
},
{
"id": "jvasp-117382",
"created_at": "2022-09-04T14:38:27.167850Z",
"updated_at": "2022-09-04T14:38:27.167875Z",
"structure_string": "K3 Ti8 O17\n1.0\n8.008351 -0.022176 0.704574\n7.099913 3.704783 0.704574\n-0.028765 -0.007011 12.115461\nK Ti O\n3 8 17\ndirect\n0.557931 0.557929 0.164233 K\n0.442625 0.442624 0.820869 K\n0.510830 0.510828 0.455178 K\n0.199029 0.199028 0.423419 Ti\n0.804067 0.804065 0.578953 Ti\n0.887809 0.887806 0.070232 Ti\n0.111086 0.111086 0.928626 Ti\n0.755877 0.755875 0.830653 Ti\n0.150309 0.150309 0.674325 Ti\n0.848978 0.848975 0.324567 Ti\n0.243138 0.243137 0.170749 Ti\n0.105962 0.105962 0.535174 O\n0.227745 0.227745 0.816127 O\n0.772054 0.772052 0.185805 O\n0.148630 0.148629 0.293042 O\n0.850266 0.850263 0.710908 O\n-0.000159 -0.000159 0.000668 O\n0.894053 0.894050 0.464884 O\n0.725640 0.725638 0.433602 O\n0.684727 0.684725 0.675928 O\n0.364882 0.364881 0.090405 O\n0.635103 0.635101 0.913307 O\n0.274212 0.274211 0.568241 O\n0.940415 0.940412 0.226965 O\n0.172370 0.172370 0.063228 O\n0.827700 0.827698 0.938143 O\n0.316044 0.316043 0.325741 O\n0.061598 0.061598 0.777040 O\n",
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"elements": [
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],
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{
"id": "jvasp-117438",
"created_at": "2022-09-04T14:38:27.465755Z",
"updated_at": "2022-09-04T14:38:27.465775Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.832641 -0.000017 0.000031\n0.000030 8.988364 -0.000045\n-0.000038 0.000004 6.198457\nLi Ni P O\n4 4 4 16\ndirect\n0.484337 0.160602 0.749998 Li\n0.984337 0.339400 0.250001 Li\n0.015663 0.660602 0.749999 Li\n0.515662 0.839399 0.250001 Li\n0.000001 0.000000 0.500000 Ni\n0.499996 0.499999 0.500000 Ni\n0.000002 0.000000 0.000000 Ni\n0.499998 0.500000 -0.000000 Ni\n0.521866 0.820977 0.750001 P\n0.021862 0.679022 0.250000 P\n0.978133 0.320977 0.750001 P\n0.478138 0.179022 0.249999 P\n0.156187 0.619245 0.456618 O\n0.156188 0.619246 0.043380 O\n0.843806 0.380751 0.543384 O\n0.843807 0.380751 0.956619 O\n0.343813 0.119246 0.456616 O\n0.343815 0.119246 0.043380 O\n0.081227 0.853152 0.250000 O\n0.294297 0.362616 0.750000 O\n0.418772 0.353150 0.249999 O\n0.918774 0.146847 0.750000 O\n0.205701 0.862616 0.750000 O\n0.705696 0.637384 0.250000 O\n0.656194 0.880752 0.543382 O\n0.794302 0.137384 0.250000 O\n0.581224 0.646845 0.749999 O\n0.656195 0.880751 0.956620 O\n",
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],
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"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
}
]
}