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{
"id": "mp-1220824",
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"structure_string": "Nb16 Cr28 Si32\n1.0\n0.000000 0.000000 4.854696\n13.231009 0.000000 0.000000\n0.000000 15.809941 0.000000\nNb Cr Si\n16 28 32\ndirect\n0.250000 0.564524 0.304649 Nb\n0.250000 0.064524 0.195351 Nb\n0.750000 0.435476 0.695351 Nb\n0.750000 0.935476 0.804649 Nb\n0.250000 0.747206 0.026724 Nb\n0.250000 0.247206 0.473276 Nb\n0.750000 0.252794 0.973276 Nb\n0.750000 0.752794 0.526724 Nb\n0.250000 0.866036 0.457881 Nb\n0.250000 0.366036 0.042119 Nb\n0.750000 0.133964 0.542119 Nb\n0.750000 0.633964 0.957881 Nb\n0.250000 0.621097 0.505467 Nb\n0.250000 0.121097 0.994533 Nb\n0.750000 0.378903 0.494533 Nb\n0.750000 0.878903 0.005467 Nb\n0.250000 0.812424 0.749618 Cr\n0.250000 0.312424 0.750382 Cr\n0.750000 0.187576 0.250382 Cr\n0.750000 0.687576 0.249618 Cr\n0.011347 0.559108 0.122899 Cr\n0.488653 0.059108 0.377101 Cr\n0.511347 0.440892 0.877101 Cr\n0.988653 0.940892 0.622899 Cr\n0.988653 0.440892 0.877101 Cr\n0.511347 0.940892 0.622899 Cr\n0.488653 0.559108 0.122899 Cr\n0.011347 0.059108 0.377101 Cr\n0.990086 0.863745 0.176019 Cr\n0.509914 0.363745 0.323981 Cr\n0.490086 0.136255 0.823981 Cr\n0.009914 0.636255 0.676019 Cr\n0.009914 0.136255 0.823981 Cr\n0.490086 0.636255 0.676019 Cr\n0.509914 0.863745 0.176019 Cr\n0.990086 0.363745 0.323981 Cr\n0.250000 0.634602 0.844503 Cr\n0.250000 0.134602 0.655497 Cr\n0.750000 0.365398 0.155497 Cr\n0.750000 0.865398 0.344503 Cr\n0.250000 0.952455 0.904671 Cr\n0.250000 0.452455 0.595329 Cr\n0.750000 0.047545 0.095329 Cr\n0.750000 0.547545 0.404671 Cr\n0.250000 0.944688 0.061945 Si\n0.250000 0.444688 0.438055 Si\n0.750000 0.055312 0.938055 Si\n0.750000 0.555312 0.561945 Si\n0.997169 0.714918 0.378216 Si\n0.502831 0.214918 0.121784 Si\n0.497169 0.285082 0.621784 Si\n0.002831 0.785082 0.878216 Si\n0.002831 0.285082 0.621784 Si\n0.497169 0.785082 0.878216 Si\n0.502831 0.714918 0.378216 Si\n0.997169 0.214918 0.121784 Si\n0.250000 0.549424 0.981630 Si\n0.250000 0.049424 0.518370 Si\n0.750000 0.450576 0.018370 Si\n0.750000 0.950576 0.481630 Si\n0.250000 0.778826 0.604941 Si\n0.250000 0.278826 0.895059 Si\n0.750000 0.221174 0.395059 Si\n0.750000 0.721174 0.104941 Si\n0.250000 0.910397 0.301803 Si\n0.250000 0.410397 0.198197 Si\n0.750000 0.089603 0.698197 Si\n0.750000 0.589603 0.801803 Si\n0.250000 0.996104 0.752070 Si\n0.250000 0.496104 0.747930 Si\n0.750000 0.003896 0.247930 Si\n0.750000 0.503896 0.252070 Si\n0.250000 0.708569 0.194670 Si\n0.250000 0.208569 0.305330 Si\n0.750000 0.291431 0.805330 Si\n0.750000 0.791431 0.694670 Si\n",
"nsites": 76,
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"elements": [
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"Cr",
"Si"
],
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"density": 6.280912205033587,
"density_atomic": 0.0748390625046381,
"volume": 1015.5124537441922,
"volume_molar": 8.046788078921729,
"formula_full": "Nb16 Cr28 Si32",
"formula_reduced": "Nb4Cr7Si8",
"formula_anonymous": "A4B7C8",
"energy": -638.62418067,
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"updated_at": "2021-11-28T01:34:23.974000Z",
"spacegroup": 62
},
{
"id": "mp-1227825",
"created_at": "2022-09-04T14:39:25.728116Z",
"structure_string": "Ba2 U4 V4 O24\n1.0\n8.465607 0.000000 0.000000\n0.000000 6.733805 0.000000\n0.000000 2.563755 10.257915\nBa U V O\n2 4 4 24\ndirect\n0.973430 0.468094 0.844868 Ba\n0.026570 0.468094 0.344868 Ba\n0.768539 0.017499 0.679237 U\n0.273154 0.984623 0.821484 U\n0.726846 0.984623 0.321484 U\n0.231461 0.017499 0.179237 U\n0.101210 0.883875 0.554442 V\n0.604594 0.117448 0.947076 V\n0.395406 0.117448 0.447076 V\n0.898790 0.883875 0.054442 V\n0.735470 0.740837 0.736728 O\n0.213420 0.255128 0.769100 O\n0.786580 0.255128 0.269100 O\n0.264530 0.740837 0.236728 O\n0.181980 0.052125 0.391387 O\n0.695069 0.959682 0.105841 O\n0.304931 0.959682 0.605841 O\n0.818020 0.052125 0.891387 O\n0.833434 0.287497 0.627872 O\n0.300256 0.709238 0.874544 O\n0.699744 0.709238 0.374544 O\n0.166566 0.287497 0.127872 O\n0.101535 0.637879 0.554578 O\n0.631402 0.359209 0.939513 O\n0.368598 0.359209 0.439513 O\n0.898465 0.637879 0.054578 O\n0.038810 0.895614 0.719961 O\n0.542355 0.077407 0.786370 O\n0.457645 0.077407 0.286370 O\n0.961190 0.895614 0.219961 O\n0.905834 0.976142 0.494610 O\n0.402846 0.043703 0.005487 O\n0.597154 0.043703 0.505487 O\n0.094166 0.976142 0.994610 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "Ba-O-U-V",
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"volume": 584.7601046179926,
"volume_molar": 10.357375473064346,
"formula_full": "Ba2 U4 V4 O24",
"formula_reduced": "BaU2V2O12",
"formula_anonymous": "AB2C2D12",
"energy": -310.39328242,
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"spacegroup": 7
},
{
"id": "mp-1222520",
"created_at": "2022-09-04T14:39:25.743087Z",
"structure_string": "Li10 Mn4 Cr2 O16\n1.0\n5.812051 -0.000008 0.000003\n0.000010 -3.320724 9.587974\n-2.906018 -5.055382 -0.025814\nLi Mn Cr O\n10 4 2 16\ndirect\n0.500000 0.999996 0.000004 Li\n0.999997 0.500004 0.999998 Li\n0.000000 0.999994 0.000004 Li\n0.499998 0.500005 0.999999 Li\n0.249993 0.250001 0.499999 Li\n0.750004 0.750000 0.500001 Li\n0.000000 0.999991 0.500006 Li\n0.499996 0.500009 0.499994 Li\n0.500002 0.999991 0.500005 Li\n0.999993 0.500009 0.499994 Li\n0.249999 0.749997 0.999984 Mn\n0.749999 0.750005 0.999999 Mn\n0.750007 0.250003 0.000024 Mn\n0.250010 0.249997 0.000002 Mn\n0.250007 0.750001 0.499984 Cr\n0.749995 0.249995 0.500007 Cr\n0.615318 0.138096 0.230648 O\n0.115318 0.638103 0.230626 O\n0.884674 0.361906 0.769354 O\n0.384685 0.861894 0.769363 O\n0.111285 0.138924 0.222570 O\n0.611277 0.638928 0.222556 O\n0.388712 0.361079 0.777427 O\n0.888720 0.861074 0.777444 O\n0.121075 0.137252 0.757212 O\n0.621088 0.637252 0.757218 O\n0.636127 0.137248 0.757217 O\n0.136148 0.637256 0.757214 O\n0.378920 0.362749 0.242790 O\n0.878929 0.862746 0.242784 O\n0.863860 0.362747 0.242792 O\n0.363864 0.862749 0.242778 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.81955484842763,
"density_atomic": 0.11338929695515068,
"volume": 282.2135850498931,
"volume_molar": 5.311031042358399,
"formula_full": "Li10 Mn4 Cr2 O16",
"formula_reduced": "Li5Mn2CrO8",
"formula_anonymous": "AB2C5D8",
"energy": -224.26777594,
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"total_magnetization": 6e-07,
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"updated_at": "2021-11-28T01:34:29.060000Z",
"spacegroup": 12
},
{
"id": "mp-1184856",
"created_at": "2022-09-04T14:39:25.756441Z",
"structure_string": "Ho1 Sn1 Ru2\n1.0\n0.000000 3.301148 3.301148\n3.301148 0.000000 3.301148\n3.301148 3.301148 0.000000\nHo Sn Ru\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Ho\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.000000 Ru\n0.500001 0.500001 0.500001 Ru\n",
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"density": 11.211508024435005,
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"volume": 71.94903641752511,
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"formula_full": "Ho1 Sn1 Ru2",
"formula_reduced": "HoSnRu2",
"formula_anonymous": "ABC2",
"energy": -28.64235198,
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"updated_at": "2021-11-28T01:34:23.719000Z",
"spacegroup": 225
},
{
"id": "mp-1293032",
"created_at": "2022-09-04T14:39:25.760250Z",
"structure_string": "Li10 Mn8 O16\n1.0\n5.811535 0.005287 -0.004736\n2.910156 8.721327 4.862378\n-2.911944 -2.900927 4.842074\nLi Mn O\n10 8 16\ndirect\n0.750435 0.250259 0.750832 Li\n0.248100 0.749898 0.249449 Li\n0.533847 0.511233 0.580077 Li\n0.184724 0.957815 0.299770 Li\n0.966331 0.988791 0.919771 Li\n0.316263 0.541957 0.200238 Li\n0.977292 0.015389 0.541248 Li\n0.523110 0.484747 0.958471 Li\n0.541998 0.023099 0.564420 Li\n0.958185 0.477218 0.935969 Li\n0.749514 0.750080 0.250142 Mn\n0.249912 0.250081 0.750024 Mn\n0.502211 0.001902 0.005355 Mn\n0.997874 0.498090 0.494527 Mn\n0.750324 0.249967 0.250262 Mn\n0.250057 0.749953 0.749988 Mn\n0.249921 0.250008 0.250016 Mn\n0.749701 0.749858 0.749902 Mn\n0.891340 0.365747 0.129791 O\n0.385138 0.868208 0.612246 O\n0.608780 0.134110 0.370283 O\n0.114709 0.631704 0.887562 O\n0.137008 0.138515 0.388936 O\n0.631619 0.631959 0.871521 O\n0.363403 0.361405 0.111360 O\n0.868036 0.867949 0.628053 O\n0.892614 0.372799 0.622987 O\n0.360038 0.883987 0.097804 O\n0.360287 0.376726 0.635676 O\n0.862733 0.889198 0.117113 O\n0.139855 0.123402 0.864353 O\n0.637287 0.610655 0.382988 O\n0.607612 0.127286 0.877195 O\n0.139741 0.616005 0.401670 O\n",
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"volume": 327.16151196159444,
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"formula_full": "Li10 Mn8 O16",
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"energy": -242.11611032,
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"updated_at": "2021-11-28T01:34:43.968000Z",
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},
{
"id": "mp-1101038",
"created_at": "2022-09-04T14:39:25.761025Z",
"structure_string": "Ti4 Ga8 O20\n1.0\n7.387564 -0.654112 0.000000\n-1.404165 5.089369 0.000000\n0.000000 0.000000 10.035807\nTi Ga O\n4 8 20\ndirect\n0.092451 0.355729 0.249401 Ti\n0.433349 0.734655 0.059965 Ti\n0.566651 0.265345 0.559965 Ti\n0.907549 0.644271 0.749401 Ti\n0.071229 0.282905 0.562554 Ga\n0.067972 0.274191 0.935610 Ga\n0.403427 0.625333 0.750145 Ga\n0.431554 0.728653 0.434052 Ga\n0.568446 0.271347 0.934052 Ga\n0.596573 0.374667 0.250145 Ga\n0.928771 0.717095 0.062554 Ga\n0.932028 0.725809 0.435610 Ga\n0.028038 0.092541 0.117869 O\n0.028892 0.097039 0.382698 O\n0.111835 0.484326 0.749119 O\n0.157819 0.616758 0.070255 O\n0.155525 0.614939 0.432853 O\n0.348824 0.384393 0.581596 O\n0.346983 0.381289 0.921265 O\n0.372414 0.513951 0.248658 O\n0.477446 0.913484 0.617176 O\n0.477333 0.895937 0.886785 O\n0.522667 0.104063 0.386785 O\n0.522554 0.086516 0.117176 O\n0.627586 0.486049 0.748658 O\n0.651176 0.615607 0.081596 O\n0.653017 0.618711 0.421265 O\n0.842181 0.383242 0.570255 O\n0.844475 0.385061 0.932853 O\n0.888165 0.515674 0.249119 O\n0.971962 0.907459 0.617869 O\n0.971108 0.902961 0.882698 O\n",
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"volume": 368.1089652407629,
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"formula_full": "Ti4 Ga8 O20",
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"formula_anonymous": "AB2C5",
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},
{
"id": "mp-1185375",
"created_at": "2022-09-04T14:39:25.762645Z",
"structure_string": "Li1 La1 Au2\n1.0\n0.000000 3.594721 3.594721\n3.594721 0.000000 3.594721\n3.594721 3.594721 0.000000\nLi La Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"formula_full": "Li1 La1 Au2",
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"updated_at": "2021-11-28T01:34:36.494000Z",
"spacegroup": 225
},
{
"id": "mp-1214389",
"created_at": "2022-09-04T14:39:25.768258Z",
"structure_string": "Ba2 Pb6 O8\n1.0\n4.002179 -6.931977 0.000000\n4.002179 6.931977 0.000000\n0.000000 0.000000 6.344771\nBa Pb O\n2 6 8\ndirect\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.166193 0.344999 0.250000 Pb\n0.655001 0.821194 0.250000 Pb\n0.344999 0.166193 0.750000 Pb\n0.178806 0.833807 0.250000 Pb\n0.821194 0.655001 0.750000 Pb\n0.833807 0.178806 0.750000 Pb\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n0.392069 0.000000 0.000000 O\n0.000000 0.392069 0.000000 O\n0.392069 0.000000 0.500000 O\n0.607931 0.607931 0.000000 O\n0.000000 0.392069 0.500000 O\n0.607931 0.607931 0.500000 O\n",
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},
{
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}