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{
"id": "mp-27319",
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"structure_string": "Sc4 Co6 Si2\n1.0\n2.509125 -4.345932 0.000000\n2.509125 4.345932 0.000000\n0.000000 0.000000 7.473423\nSc Co Si\n4 6 2\ndirect\n0.333333 0.666667 0.560869 Sc\n0.666667 0.333333 0.439131 Sc\n0.666667 0.333333 0.060869 Sc\n0.333333 0.666667 0.939131 Sc\n0.829158 0.170842 0.750000 Co\n0.658317 0.829158 0.250000 Co\n0.170842 0.829158 0.250000 Co\n0.829158 0.658317 0.750000 Co\n0.170842 0.341683 0.250000 Co\n0.341683 0.170842 0.750000 Co\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
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{
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"density": 3.232390442334303,
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"volume": 542.160223166379,
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"formula_full": "Na1 Al6 Fe3 Si6 B3 H3 O30 F1",
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"energy": -415.61433921,
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"updated_at": "2021-11-28T01:34:41.182000Z",
"spacegroup": 160
},
{
"id": "mp-1195176",
"created_at": "2022-09-04T14:39:28.133881Z",
"structure_string": "Ba8 Na2 Ga4 B16 Cl6 O36\n1.0\n12.277491 0.000000 0.000000\n0.000000 12.277491 0.000000\n0.000000 0.000000 6.958063\nBa Na Ga B Cl O\n8 2 4 16 6 36\ndirect\n0.721209 0.014641 0.667881 Ba\n0.278791 0.985359 0.667881 Ba\n0.778791 0.514641 0.167881 Ba\n0.221209 0.485359 0.167881 Ba\n0.985359 0.278791 0.667881 Ba\n0.014641 0.721209 0.667881 Ba\n0.514641 0.778791 0.167881 Ba\n0.485359 0.221209 0.167881 Ba\n0.000000 0.000000 0.000879 Na\n0.500000 0.500000 0.500879 Na\n0.700350 0.700350 0.673012 Ga\n0.299650 0.299650 0.673012 Ga\n0.799650 0.200350 0.173012 Ga\n0.200350 0.799650 0.173012 Ga\n0.765249 0.961874 0.209675 B\n0.234751 0.038126 0.209675 B\n0.734751 0.461874 0.709675 B\n0.265249 0.538126 0.709675 B\n0.038126 0.234751 0.209675 B\n0.961874 0.765249 0.209675 B\n0.461874 0.734751 0.709675 B\n0.538126 0.265249 0.709675 B\n0.763950 0.763950 0.297729 B\n0.236050 0.236050 0.297729 B\n0.736050 0.263950 0.797729 B\n0.263950 0.736050 0.797729 B\n0.815062 0.815062 0.973026 B\n0.184938 0.184938 0.973026 B\n0.684938 0.315062 0.473026 B\n0.315062 0.684938 0.473026 B\n0.500000 0.000000 0.939162 Cl\n0.000000 0.500000 0.439162 Cl\n0.000000 0.500000 0.939162 Cl\n0.500000 0.000000 0.439162 Cl\n0.000000 0.000000 0.611724 Cl\n0.500000 0.500000 0.111724 Cl\n0.800333 0.800333 0.768555 O\n0.199667 0.199667 0.768555 O\n0.699667 0.300333 0.268555 O\n0.300333 0.699667 0.268555 O\n0.797298 0.935220 0.024169 O\n0.202702 0.064780 0.024169 O\n0.702702 0.435220 0.524169 O\n0.297298 0.564780 0.524169 O\n0.064780 0.202702 0.024169 O\n0.935220 0.797298 0.024169 O\n0.435220 0.702702 0.524169 O\n0.564780 0.297298 0.524169 O\n0.692958 0.692958 0.406989 O\n0.307042 0.307042 0.406989 O\n0.807042 0.192958 0.906989 O\n0.192958 0.807042 0.906989 O\n0.739630 0.881054 0.341736 O\n0.260370 0.118946 0.341736 O\n0.760370 0.381054 0.841736 O\n0.239630 0.618946 0.841736 O\n0.118946 0.260370 0.341736 O\n0.881054 0.739630 0.341736 O\n0.381054 0.760370 0.841736 O\n0.618946 0.239630 0.841736 O\n0.738994 0.566273 0.775459 O\n0.261006 0.433727 0.775459 O\n0.761006 0.066273 0.275459 O\n0.238994 0.933727 0.275459 O\n0.433727 0.261006 0.775459 O\n0.566273 0.738994 0.775459 O\n0.066273 0.761006 0.275459 O\n0.933727 0.238994 0.275459 O\n0.745204 0.745204 0.090837 O\n0.254796 0.254796 0.090837 O\n0.754796 0.245204 0.590837 O\n0.245204 0.754796 0.590837 O\n",
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"elements": [
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"density": 3.7762348698646044,
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"formula_full": "Ba8 Na2 Ga4 B16 Cl6 O36",
"formula_reduced": "Ba4NaGa2B8(ClO6)3",
"formula_anonymous": "AB2C3D4E8F18",
"energy": -536.40454917,
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"updated_at": "2021-11-28T01:34:29.119000Z",
"spacegroup": 102
},
{
"id": "mp-753958",
"created_at": "2022-09-04T14:39:28.157949Z",
"structure_string": "Gd2 As2 O8\n1.0\n-2.871037 3.733646 3.895411\n2.871037 -3.733646 3.895411\n2.871037 3.733646 -3.895411\nGd As O\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Gd\n0.327986 0.250000 0.077986 As\n0.672014 0.750000 0.922014 As\n0.789855 0.010388 0.300242 O\n0.364725 0.563353 0.801372 O\n0.261980 0.063353 0.198628 O\n0.789855 0.489612 0.779467 O\n0.210145 0.510388 0.220533 O\n0.635275 0.436647 0.198628 O\n0.738020 0.936647 0.801372 O\n0.210145 0.989612 0.699758 O\n",
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],
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"volume": 167.02643268632627,
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"formula_full": "Gd2 As2 O8",
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"spacegroup": 74
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{
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"created_at": "2022-09-04T14:39:28.470852Z",
"structure_string": "Nd2 Fe2 Si4\n1.0\n2.051892 -8.480361 0.000000\n2.051892 8.480361 0.000000\n0.000000 0.000000 4.028742\nNd Fe Si\n2 2 4\ndirect\n0.107670 0.892330 0.250000 Nd\n0.892330 0.107670 0.750000 Nd\n0.250327 0.749673 0.750000 Fe\n0.749673 0.250327 0.250000 Fe\n0.310809 0.689191 0.250000 Si\n0.689191 0.310809 0.750000 Si\n0.537884 0.462116 0.750000 Si\n0.462116 0.537884 0.250000 Si\n",
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"formula_full": "Nd2 Fe2 Si4",
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{
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{
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"structure_string": "Ba2 La4 O8\n1.0\n0.000000 5.273342 5.273342\n5.273342 0.000000 5.273342\n5.273342 5.273342 0.000000\nBa La O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ba\n0.125000 0.125000 0.125000 La\n0.125000 0.625000 0.125000 La\n0.625000 0.125000 0.125000 La\n0.125000 0.125000 0.625000 La\n0.356577 0.356577 0.930268 O\n0.930268 0.356577 0.356577 O\n0.356577 0.930268 0.356577 O\n0.893423 0.893423 0.893423 O\n0.356577 0.356577 0.356577 O\n0.893423 0.319732 0.893423 O\n0.319732 0.893423 0.893423 O\n0.893423 0.893423 0.319732 O\n",
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"formula_full": "Ba2 La4 O8",
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{
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