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{
"id": "mp-764142",
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"structure_string": "Li20 Mn4 V12 O32\n1.0\n8.653020 0.000000 0.000000\n0.000000 8.653020 0.000000\n0.000000 0.000000 8.653020\nLi Mn V O\n20 4 12 32\ndirect\n0.052703 0.052703 0.052703 Li\n0.138519 0.375000 0.388519 Li\n0.125000 0.611481 0.638519 Li\n0.111481 0.861481 0.875000 Li\n0.197297 0.197297 0.197297 Li\n0.302703 0.802703 0.697297 Li\n0.388519 0.138519 0.375000 Li\n0.375000 0.388519 0.138519 Li\n0.361481 0.625000 0.888519 Li\n0.447297 0.947297 0.552703 Li\n0.552703 0.447297 0.947297 Li\n0.638519 0.125000 0.611481 Li\n0.625000 0.888519 0.361481 Li\n0.611481 0.638519 0.125000 Li\n0.697297 0.302703 0.802703 Li\n0.802703 0.697297 0.302703 Li\n0.888519 0.361481 0.625000 Li\n0.875000 0.111481 0.861481 Li\n0.861481 0.875000 0.111481 Li\n0.947297 0.552703 0.447297 Li\n0.125000 0.875000 0.375000 Mn\n0.375000 0.125000 0.875000 Mn\n0.625000 0.625000 0.625000 Mn\n0.875000 0.375000 0.125000 Mn\n0.124452 0.125548 0.625000 V\n0.125000 0.375548 0.874452 V\n0.125548 0.625000 0.124452 V\n0.374452 0.375000 0.624452 V\n0.375000 0.624452 0.374452 V\n0.375548 0.874452 0.125000 V\n0.624452 0.374452 0.375000 V\n0.625000 0.124452 0.125548 V\n0.625548 0.875000 0.875548 V\n0.874452 0.125000 0.375548 V\n0.875000 0.875548 0.625548 V\n0.875548 0.625548 0.875000 V\n0.114226 0.888774 0.630608 O\n0.111226 0.130608 0.385774 O\n0.119683 0.619683 0.880317 O\n0.119392 0.138774 0.864226 O\n0.130608 0.385774 0.111226 O\n0.130317 0.369683 0.630317 O\n0.138774 0.864226 0.119392 O\n0.135774 0.619392 0.361226 O\n0.364226 0.380608 0.861226 O\n0.361226 0.135774 0.619392 O\n0.369683 0.630317 0.130317 O\n0.369392 0.614226 0.611226 O\n0.380608 0.861226 0.364226 O\n0.380317 0.380317 0.380317 O\n0.388774 0.869392 0.885774 O\n0.385774 0.111226 0.130608 O\n0.614226 0.611226 0.369392 O\n0.611226 0.369392 0.614226 O\n0.619683 0.880317 0.119683 O\n0.619392 0.361226 0.135774 O\n0.630608 0.114226 0.888774 O\n0.630317 0.130317 0.369683 O\n0.638774 0.635774 0.880608 O\n0.635774 0.880608 0.638774 O\n0.864226 0.119392 0.138774 O\n0.861226 0.364226 0.380608 O\n0.869683 0.869683 0.869683 O\n0.869392 0.885774 0.388774 O\n0.880608 0.638774 0.635774 O\n0.880317 0.119683 0.619683 O\n0.888774 0.630608 0.114226 O\n0.885774 0.388774 0.869392 O\n",
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"formula_full": "Li20 Mn4 V12 O32",
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"updated_at": "2021-11-28T01:36:23.832000Z",
"spacegroup": 212
},
{
"id": "mp-1306444",
"created_at": "2022-09-04T14:43:53.480704Z",
"structure_string": "Li8 V4 O8 F8\n1.0\n-0.000153 -4.077650 4.071404\n-4.305113 4.233070 8.298323\n-4.304930 -4.129501 -0.051669\nLi V O F\n8 4 8 8\ndirect\n0.128127 0.560548 0.181267 Li\n0.129952 0.060489 0.681353 Li\n0.869731 0.439472 0.818663 Li\n0.871941 0.939475 0.318525 Li\n0.502046 0.000029 0.999988 Li\n0.497796 0.500005 0.499818 Li\n0.500258 0.249889 0.749999 Li\n0.499985 0.749952 0.249903 Li\n0.000103 0.749975 0.750083 V\n0.500280 0.249470 0.250906 V\n0.000289 0.250575 0.249567 V\n0.499823 0.749981 0.750100 V\n0.729335 0.643813 0.863811 O\n0.762180 0.143983 0.363931 O\n0.729858 0.360170 0.148001 O\n0.762871 0.860071 0.647812 O\n0.238249 0.356281 0.136055 O\n0.270666 0.856102 0.635931 O\n0.237145 0.639799 0.851992 O\n0.269713 0.139897 0.352124 O\n0.275909 0.867575 0.099550 F\n0.274472 0.365987 0.601447 F\n0.758258 0.865849 0.101165 F\n0.756713 0.367678 0.599707 F\n0.243091 0.132593 0.900202 F\n0.241721 0.634040 0.398683 F\n0.725375 0.133986 0.899173 F\n0.724115 0.632312 0.400245 F\n",
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"formula_full": "Li8 V4 O8 F8",
"formula_reduced": "Li2V(OF)2",
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},
{
"id": "mp-1012789",
"created_at": "2022-09-04T14:43:53.988955Z",
"structure_string": "Li2 Cr6 P6 O26\n1.0\n6.313545 0.000000 0.000000\n0.000000 7.302735 -1.323233\n0.000000 0.026107 10.518358\nLi Cr P O\n2 6 6 26\ndirect\n0.750000 0.615483 0.138667 Li\n0.250000 0.384517 0.861333 Li\n0.250000 0.364001 0.197908 Cr\n0.750000 0.635999 0.802092 Cr\n0.250000 0.769416 0.448641 Cr\n0.500000 0.000000 0.000000 Cr\n0.750000 0.230584 0.551359 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.212576 0.477955 P\n0.750000 0.787424 0.522045 P\n0.250000 0.732248 0.770295 P\n0.750000 0.267752 0.229705 P\n0.750000 0.304435 0.877644 P\n0.250000 0.695565 0.122357 P\n0.750000 0.351932 0.738124 O\n0.554803 0.738423 0.435089 O\n0.250000 0.791738 0.639106 O\n0.544800 0.202529 0.900296 O\n0.750000 0.665500 0.626898 O\n0.750000 0.867061 0.907364 O\n0.250000 0.334500 0.373102 O\n0.044800 0.797471 0.099704 O\n0.250000 0.010536 0.409026 O\n0.750000 0.989464 0.590974 O\n0.060122 0.615069 0.797735 O\n0.250000 0.132939 0.092636 O\n0.560122 0.384931 0.202265 O\n0.750000 0.504027 0.954867 O\n0.750000 0.208262 0.360894 O\n0.455200 0.797471 0.099704 O\n0.945197 0.738423 0.435089 O\n0.445197 0.261577 0.564911 O\n0.439878 0.615069 0.797735 O\n0.250000 0.648068 0.261876 O\n0.750000 0.087936 0.120471 O\n0.250000 0.912064 0.879529 O\n0.939878 0.384931 0.202265 O\n0.955200 0.202529 0.900296 O\n0.054803 0.261577 0.564911 O\n0.250000 0.495973 0.045133 O\n",
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"elements": [
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"density_atomic": 0.08244378964742748,
"volume": 485.17905558515446,
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"formula_full": "Li2 Cr6 P6 O26",
"formula_reduced": "LiCr3P3O13",
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"spacegroup": 11
},
{
"id": "mp-999489",
"created_at": "2022-09-04T14:43:53.401132Z",
"structure_string": "Na1 Gd1 Se2\n1.0\n7.112261 -2.100302 0.000000\n7.112261 2.100302 0.000000\n6.492027 0.000000 3.584566\nNa Gd Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Gd\n0.743332 0.743332 0.743332 Se\n0.256668 0.256668 0.256668 Se\n",
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"formula_full": "Na1 Gd1 Se2",
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"spacegroup": 166
},
{
"id": "mp-778817",
"created_at": "2022-09-04T14:43:53.698580Z",
"structure_string": "Li4 Mn3 Nb3 Te2 O16\n1.0\n3.064426 5.553032 0.000000\n-3.064426 5.553032 0.000000\n0.000000 0.085443 10.546767\nLi Mn Nb Te O\n4 3 3 2 16\ndirect\n0.670156 0.670156 0.097055 Li\n0.999995 0.999995 0.005853 Li\n0.996445 0.996445 0.515270 Li\n0.339303 0.339303 0.595189 Li\n0.338342 0.829879 0.786332 Mn\n0.829879 0.338342 0.786332 Mn\n0.163167 0.163167 0.290111 Mn\n0.819423 0.819423 0.765151 Nb\n0.165917 0.646856 0.279111 Nb\n0.646856 0.165917 0.279111 Nb\n0.640880 0.640880 0.502088 Te\n0.328827 0.328827 0.983739 Te\n0.321493 0.815616 0.410080 O\n0.522319 0.522319 0.639965 O\n0.685597 0.685597 0.893145 O\n0.987535 0.987535 0.698886 O\n0.998477 0.998477 0.188150 O\n0.815616 0.321493 0.410080 O\n0.524411 0.985353 0.666770 O\n0.985353 0.524411 0.666770 O\n0.168432 0.168432 0.906492 O\n0.863057 0.863057 0.393759 O\n0.016225 0.515167 0.180437 O\n0.515167 0.016225 0.180437 O\n0.340372 0.340372 0.400595 O\n0.164177 0.657371 0.897465 O\n0.496376 0.496376 0.176366 O\n0.657371 0.164177 0.897465 O\n",
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"formula_full": "Li4 Mn3 Nb3 Te2 O16",
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{
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"structure_string": "Ca10 Co2 N8\n1.0\n7.846309 0.000000 0.000000\n0.000000 7.388062 0.000000\n0.000000 0.000000 5.894914\nCa Co N\n10 2 8\ndirect\n0.549059 0.505150 0.245481 Ca\n0.950941 0.505150 0.245481 Ca\n0.549059 0.994850 0.245481 Ca\n0.950941 0.994850 0.245481 Ca\n0.450941 0.494850 0.754519 Ca\n0.049059 0.494850 0.754519 Ca\n0.450941 0.005150 0.754519 Ca\n0.049059 0.005150 0.754519 Ca\n0.750000 0.750000 0.694235 Ca\n0.250000 0.250000 0.305765 Ca\n0.750000 0.250000 0.726744 Co\n0.250000 0.750000 0.273256 Co\n0.750000 0.021830 0.912380 N\n0.750000 0.478170 0.912380 N\n0.250000 0.978170 0.087620 N\n0.250000 0.521830 0.087620 N\n0.489417 0.750000 0.492737 N\n0.010583 0.750000 0.492737 N\n0.510583 0.250000 0.507263 N\n0.989417 0.250000 0.507263 N\n",
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"formula_full": "Ca10 Co2 N8",
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{
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"structure_string": "Y1 Al8 Fe4\n1.0\n-4.349791 4.349791 2.512414\n4.349791 -4.349791 2.512414\n4.349791 4.349791 -2.512414\nY Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.659685 0.000000 0.659685 Al\n0.000000 0.659685 0.659685 Al\n0.000000 0.340315 0.340315 Al\n0.340315 0.000000 0.340315 Al\n0.721041 0.500000 0.221041 Al\n0.500000 0.721041 0.221041 Al\n0.500000 0.278959 0.778959 Al\n0.278959 0.500000 0.778959 Al\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n",
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"formula_full": "Y1 Al8 Fe4",
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{
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"structure_string": "K2 Gd2 Te8\n1.0\n6.859354 0.000000 0.000000\n0.000000 6.859354 0.000000\n0.000000 0.000000 8.947984\nK Gd Te\n2 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Gd\n0.353495 0.853495 0.289299 Te\n0.146505 0.353495 0.289299 Te\n0.853495 0.646505 0.289299 Te\n0.353495 0.146505 0.710701 Te\n0.646505 0.853495 0.710701 Te\n0.646505 0.146505 0.289299 Te\n0.853495 0.353495 0.710701 Te\n0.146505 0.646505 0.710701 Te\n",
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"formula_full": "K2 Gd2 Te8",
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{
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"structure_string": "Sr4 Hf2 Cr2 O12\n1.0\n-5.639108 -0.002211 -0.000083\n2.816137 -8.467053 -4.040713\n2.818549 -2.815762 4.029498\nSr Hf Cr O\n4 2 2 12\ndirect\n0.125279 0.374936 0.875483 Sr\n0.624501 0.874566 0.374632 Sr\n0.375594 0.125431 0.625550 Sr\n0.874727 0.625150 0.124406 Sr\n0.749617 0.249970 0.249429 Hf\n0.250362 0.750102 0.750499 Hf\n0.499842 0.499838 0.499885 Cr\n0.999852 0.999807 0.999985 Cr\n0.879139 0.122310 0.635340 O\n0.376310 0.622503 0.131182 O\n0.623734 0.377559 0.868702 O\n0.120917 0.877727 0.364782 O\n0.363119 0.121133 0.121515 O\n0.860463 0.620770 0.618885 O\n0.139612 0.379253 0.381039 O\n0.636962 0.878914 0.878613 O\n0.880387 0.120888 0.121465 O\n0.378471 0.620630 0.618887 O\n0.621529 0.379447 0.380995 O\n0.119584 0.879066 0.878726 O\n",
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