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{
"id": "mp-757213",
"created_at": "2022-09-04T14:40:17.542091Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n-9.803321 0.023988 0.040722\n-4.922249 8.532773 0.010449\n0.056821 0.016170 -13.863642\nLi V P O\n12 6 16 58\ndirect\n0.771598 0.905815 0.558350 Li\n0.672803 0.665767 0.883747 Li\n0.765710 0.329875 0.065169 Li\n0.331548 0.900872 0.065296 Li\n0.682575 0.228648 0.438168 Li\n0.323261 0.772428 0.558278 Li\n0.663602 0.098924 0.940568 Li\n0.233570 0.661145 0.941741 Li\n0.094916 0.675727 0.437860 Li\n0.225372 0.096732 0.440444 Li\n0.101270 0.236612 0.940132 Li\n0.991583 0.980279 0.006219 Li\n0.567068 0.433046 0.251877 V\n0.431069 0.565938 0.747441 V\n0.567298 0.002016 0.748346 V\n0.433324 0.001876 0.251724 V\n0.996039 0.566431 0.245635 V\n0.000026 0.433139 0.746286 V\n0.913451 0.774631 0.843023 P\n0.771660 0.912195 0.341158 P\n0.914584 0.317290 0.343274 P\n0.665106 0.665119 0.126245 P\n0.664819 0.669490 0.626645 P\n0.774646 0.314949 0.843404 P\n0.683095 0.230695 0.656354 P\n0.317600 0.908625 0.842638 P\n0.683610 0.089170 0.156140 P\n0.320296 0.769365 0.341590 P\n0.225922 0.684632 0.157344 P\n0.331831 0.334892 0.372345 P\n0.332933 0.334496 0.873883 P\n0.085630 0.681150 0.656326 P\n0.228141 0.087827 0.657350 P\n0.085809 0.228287 0.157361 P\n0.997112 0.757587 0.564810 O\n0.917437 0.748540 0.342312 O\n0.771159 0.012985 0.064942 O\n0.742929 0.919804 0.841820 O\n0.899231 0.626032 0.834379 O\n0.811646 0.669040 0.170321 O\n0.904099 0.476035 0.326290 O\n0.002636 0.224271 0.065133 O\n0.922170 0.331906 0.843892 O\n0.673111 0.815682 0.667289 O\n0.619928 0.902715 0.321950 O\n0.812357 0.523238 0.676144 O\n0.666570 0.662993 0.017448 O\n0.664290 0.670268 0.519445 O\n0.675998 0.510189 0.163837 O\n0.481891 0.891284 0.831124 O\n0.512574 0.811952 0.163494 O\n0.747256 0.336319 0.341738 O\n0.791593 0.209872 0.749954 O\n0.752295 0.243697 0.564900 O\n0.771548 0.227279 0.932495 O\n0.626733 0.478993 0.831152 O\n0.512484 0.673777 0.667317 O\n0.660963 0.257166 0.161490 O\n0.480890 0.620201 0.323960 O\n0.337905 0.916726 0.343296 O\n0.792768 0.000367 0.249442 O\n0.753774 0.003567 0.431949 O\n0.246983 0.995049 0.567304 O\n0.665146 0.082753 0.659779 O\n0.522201 0.381454 0.679229 O\n0.337505 0.741807 0.841337 O\n0.486269 0.326536 0.331870 O\n0.381607 0.530120 0.169866 O\n0.224626 0.774871 0.067463 O\n0.243139 0.755698 0.431636 O\n0.209051 0.794746 0.249516 O\n0.249521 0.669616 0.657849 O\n0.485935 0.188735 0.833784 O\n0.527557 0.092453 0.169565 O\n0.323638 0.488047 0.833797 O\n0.331137 0.332878 0.981723 O\n0.333380 0.335249 0.480231 O\n0.183527 0.485604 0.329641 O\n0.382998 0.091391 0.678657 O\n0.325589 0.186839 0.332555 O\n0.083534 0.662805 0.159857 O\n0.992447 0.794021 0.745904 O\n0.005914 0.784490 0.926863 O\n0.103199 0.519882 0.674545 O\n0.183634 0.329970 0.831494 O\n0.095829 0.377658 0.168343 O\n0.254175 0.081067 0.160389 O\n0.230486 0.996488 0.932328 O\n0.209985 0.996785 0.750003 O\n0.087190 0.251895 0.658672 O\n0.009034 0.228176 0.428962 O\n0.994324 0.209908 0.246198 O\n",
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"elements": [
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],
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"density_atomic": 0.07944535840786181,
"volume": 1158.028635577227,
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"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.3514655,
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"updated_at": "2021-11-28T01:35:00.473000Z",
"spacegroup": 1
},
{
"id": "mp-1233372",
"created_at": "2022-09-04T14:40:17.550655Z",
"structure_string": "Ca1 Ga4 W2 O12\n1.0\n4.844862 0.000008 -0.000041\n0.000008 4.844823 -0.000042\n-0.000078 -0.000080 9.205194\nCa Ga W O\n1 4 2 12\ndirect\n0.500006 0.000004 0.250018 Ca\n0.000008 0.999999 0.353364 Ga\n0.000017 0.000020 0.669487 Ga\n0.500013 0.500001 0.146635 Ga\n0.500033 0.500027 0.830499 Ga\n0.000031 0.000034 0.991621 W\n0.500011 0.500013 0.508380 W\n0.164877 0.215266 0.161711 O\n0.188224 0.197688 0.831837 O\n0.222567 0.181504 0.497487 O\n0.318529 0.722576 0.002514 O\n0.284773 0.664836 0.338288 O\n0.302346 0.688209 0.668164 O\n0.715245 0.335196 0.338277 O\n0.697696 0.311826 0.668161 O\n0.681538 0.277493 0.002503 O\n0.777457 0.818525 0.497491 O\n0.835203 0.784829 0.161726 O\n0.811827 0.802358 0.831838 O\n",
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"density_atomic": 0.08793491109881664,
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"formula_full": "Ca1 Ga4 W2 O12",
"formula_reduced": "CaGa4(WO6)2",
"formula_anonymous": "AB2C4D12",
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"spacegroup": 81
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{
"id": "mp-759032",
"created_at": "2022-09-04T14:40:17.552015Z",
"structure_string": "Li8 Mn8 F24\n1.0\n12.016247 0.000000 0.000000\n0.000000 5.565437 0.000000\n0.000000 1.752205 7.523529\nLi Mn F\n8 8 24\ndirect\n0.158141 0.461262 0.984910 Li\n0.516954 0.881692 0.717887 Li\n0.016954 0.118308 0.782113 Li\n0.658141 0.538738 0.515090 Li\n0.341859 0.461262 0.484910 Li\n0.983046 0.881692 0.217887 Li\n0.483046 0.118308 0.282113 Li\n0.841859 0.538738 0.015090 Li\n0.437656 0.318403 0.879179 Mn\n0.761230 0.087511 0.887059 Mn\n0.261230 0.912489 0.612941 Mn\n0.937656 0.681597 0.620821 Mn\n0.062344 0.318403 0.379179 Mn\n0.738770 0.087511 0.387059 Mn\n0.238770 0.912489 0.112941 Mn\n0.562344 0.681597 0.120821 Mn\n0.264451 0.249147 0.918651 F\n0.230589 0.768411 0.881983 F\n0.571211 0.584662 0.864447 F\n0.897045 0.364897 0.840139 F\n0.911727 0.856447 0.864912 F\n0.579935 0.066404 0.887216 F\n0.079935 0.933596 0.612784 F\n0.411727 0.143553 0.635088 F\n0.397045 0.635103 0.659861 F\n0.071211 0.415338 0.635553 F\n0.730589 0.231589 0.618017 F\n0.764451 0.750853 0.581349 F\n0.235549 0.249147 0.418651 F\n0.269411 0.768411 0.381983 F\n0.928789 0.584662 0.364447 F\n0.602955 0.364897 0.340139 F\n0.588273 0.856447 0.364912 F\n0.920065 0.066404 0.387216 F\n0.420065 0.933596 0.112784 F\n0.088273 0.143553 0.135088 F\n0.102955 0.635103 0.159861 F\n0.428789 0.415338 0.135553 F\n0.769411 0.231589 0.118017 F\n0.735549 0.750853 0.081349 F\n",
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"elements": [
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"density": 3.138608698124928,
"density_atomic": 0.07950057580087865,
"volume": 503.14100994923757,
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"formula_full": "Li8 Mn8 F24",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -252.60813835,
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{
"id": "mp-1217461",
"created_at": "2022-09-04T14:40:18.346203Z",
"structure_string": "Te4 As2 I2 O1\n1.0\n6.899033 0.000000 0.000000\n3.438304 6.191056 0.000000\n1.886215 2.447513 8.358455\nTe As I O\n4 2 2 1\ndirect\n0.824694 0.253402 0.256340 Te\n0.077076 0.706130 0.747960 Te\n0.419260 0.089233 0.775477 Te\n0.705621 0.424382 0.808515 Te\n0.357260 0.351065 0.950643 As\n0.726890 0.702678 0.935612 As\n0.741848 0.877875 0.315632 I\n0.370678 0.555959 0.284971 I\n0.937573 0.200176 0.442149 O\n",
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],
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"density_atomic": 0.025209460183405752,
"volume": 357.00883456141173,
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"formula_full": "Te4 As2 I2 O1",
"formula_reduced": "Te4As2I2O",
"formula_anonymous": "AB2C2D4",
"energy": -31.96781534,
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{
"id": "mp-1293037",
"created_at": "2022-09-04T14:40:15.647007Z",
"structure_string": "Li4 V4 P4 O20\n1.0\n5.385865 -0.704159 0.807873\n-1.520897 7.108360 -0.320650\n1.544148 1.655449 11.280427\nLi V P O\n4 4 4 20\ndirect\n0.988696 0.408814 0.195989 Li\n0.488874 0.908647 0.696374 Li\n0.511110 0.091417 0.303629 Li\n0.011335 0.591236 0.804008 Li\n0.385532 0.341632 0.942806 V\n0.614723 0.658167 0.057111 V\n0.885233 0.841762 0.442905 V\n0.114623 0.158337 0.557145 V\n0.041204 0.994742 0.164065 P\n0.541290 0.494789 0.664103 P\n0.458667 0.505256 0.335884 P\n0.958749 0.005241 0.835961 P\n0.638160 0.385978 0.300888 O\n0.138364 0.886067 0.801169 O\n0.861626 0.113943 0.198843 O\n0.361861 0.614105 0.699127 O\n0.770910 0.011031 0.512112 O\n0.271129 0.510846 0.011976 O\n0.729207 0.488962 0.987934 O\n0.228933 0.989044 0.487938 O\n0.904590 0.799617 0.121041 O\n0.404409 0.299913 0.620948 O\n0.595477 0.700135 0.379042 O\n0.095391 0.200364 0.878994 O\n0.134762 0.939053 0.276805 O\n0.634964 0.438688 0.776715 O\n0.365117 0.561325 0.223219 O\n0.865125 0.060950 0.723244 O\n0.312832 0.121091 0.063870 O\n0.812791 0.621246 0.563922 O\n0.187104 0.378781 0.436053 O\n0.687212 0.878823 0.936178 O\n",
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"formula_full": "Li4 V4 P4 O20",
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{
"id": "mp-1100720",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.910237 0.000000 0.000000\n0.000000 8.352689 0.007654\n0.000000 0.140175 11.879370\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.254696 0.123419 Li\n0.500000 0.745304 0.376581 Li\n0.500000 0.264135 0.630857 Li\n0.000000 0.499335 0.995997 Li\n0.000000 0.000000 0.250000 Li\n0.000000 0.500665 0.504003 Li\n0.500000 0.735865 0.869143 Li\n0.000000 0.000000 0.750000 Li\n0.000000 0.500000 0.750000 Li\n0.000000 0.001105 0.997901 Mn\n0.000000 0.998895 0.502099 Mn\n0.000000 0.500000 0.250000 Co\n0.500000 0.274925 0.868171 Co\n0.500000 0.743964 0.126673 Co\n0.500000 0.256036 0.373327 Co\n0.500000 0.725075 0.631829 Co\n0.500000 0.999071 0.110312 O\n0.500000 0.496015 0.368849 O\n0.500000 0.002683 0.609207 O\n0.000000 0.229392 0.992148 O\n0.000000 0.751903 0.241818 O\n0.000000 0.235140 0.490826 O\n0.500000 0.488417 0.879088 O\n0.000000 0.756574 0.740450 O\n0.500000 0.503985 0.131151 O\n0.500000 0.000929 0.389688 O\n0.500000 0.511583 0.620912 O\n0.000000 0.764860 0.009174 O\n0.000000 0.248097 0.258182 O\n0.000000 0.770608 0.507852 O\n0.500000 0.997317 0.890793 O\n0.000000 0.243426 0.759550 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 10
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{
"id": "mp-1519502",
"created_at": "2022-09-04T14:40:15.684070Z",
"structure_string": "K1 Sm1 Fe4 O12\n1.0\n0.000000 3.843551 3.846666\n0.000000 -3.843551 3.846666\n7.663606 0.000000 0.000000\nK Sm Fe O\n1 1 4 12\ndirect\n0.997801 0.997801 0.500000 K\n0.508196 0.508196 0.000000 Sm\n0.499031 0.001523 0.746041 Fe\n0.499031 0.001523 0.253959 Fe\n0.001523 0.499031 0.253959 Fe\n0.001523 0.499031 0.746041 Fe\n0.740719 0.258757 0.767733 O\n0.258757 0.740719 0.767733 O\n0.258757 0.740719 0.232267 O\n0.740719 0.258757 0.232267 O\n0.735594 0.735594 0.753061 O\n0.264874 0.264874 0.779539 O\n0.264874 0.264874 0.220461 O\n0.735594 0.735594 0.246939 O\n0.512312 0.974563 0.000000 O\n0.493025 0.010707 0.500000 O\n0.974563 0.512312 0.000000 O\n0.010707 0.493025 0.500000 O\n",
"nsites": 18,
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"elements": [
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"volume": 226.61063687712948,
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"formula_full": "K1 Sm1 Fe4 O12",
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{
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{
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}