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{
"id": "jvasp-111655",
"created_at": "2022-09-04T14:38:26.080377Z",
"updated_at": "2022-09-04T14:38:26.080401Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.838239 0.000000 0.000000\n0.000000 5.609945 1.219133\n0.000000 0.044859 12.429400\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.145526 0.682490 Li\n0.500000 0.991827 0.508945 Li\n0.000000 0.832946 0.334729 Li\n0.500000 0.669735 0.162723 Li\n0.000000 0.517658 0.979566 Li\n0.500000 0.345680 0.827649 Li\n0.500000 0.825074 0.829654 Li\n0.000000 0.001108 0.993114 Mn\n0.000000 0.332768 0.334805 Mn\n0.500000 0.499477 0.500692 Co\n0.500000 0.166439 0.167734 Co\n0.000000 0.668661 0.669900 Co\n0.000000 0.943601 0.162579 O\n0.000000 0.721210 0.505829 O\n0.500000 0.564238 0.337164 O\n0.000000 0.393014 0.176037 O\n0.500000 0.228679 0.010458 O\n0.000000 0.082805 0.847585 O\n0.500000 0.892518 0.665821 O\n0.000000 0.587193 0.821434 O\n0.500000 0.442518 0.656436 O\n0.000000 0.270999 0.492357 O\n0.500000 0.101862 0.329845 O\n0.500000 0.774477 0.002449 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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{
"id": "jvasp-121970",
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"updated_at": "2022-09-04T14:38:26.067646Z",
"structure_string": "Ho3 Ga9 Pt2\n1.0\n7.881760 0.003193 -2.276157\n-1.059207 3.968161 -7.101747\n0.260426 -0.003193 8.199708\nHo Ga Pt\n3 9 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.324912 0.324911 -0.000001 Ho\n0.675088 0.675087 -0.000001 Ho\n0.500000 -0.000000 0.500000 Ga\n0.707945 0.331242 0.376703 Ga\n0.292055 0.668758 0.623297 Ga\n0.954539 0.331242 0.623296 Ga\n0.045461 0.668758 0.376703 Ga\n0.410146 0.130870 0.279276 Ga\n0.589854 0.869130 0.720723 Ga\n0.851593 0.130870 0.720724 Ga\n0.148407 0.869130 0.279276 Ga\n0.727281 0.499999 0.227280 Pt\n0.272719 0.500000 0.772719 Pt\n",
"nsites": 14,
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"elements": [
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"density": 9.710350826077665,
"density_atomic": 0.05412878140633497,
"volume": 258.642438205001,
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"formula_full": "Ho3 Ga9 Pt2",
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"formula_anonymous": "A2B3C9",
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"spacegroup": 71
},
{
"id": "jvasp-119653",
"created_at": "2022-09-04T14:38:26.067016Z",
"updated_at": "2022-09-04T14:38:26.067028Z",
"structure_string": "Mn8 Ga6 Cu4\n1.0\n4.168525 -0.000000 0.000000\n-2.084262 3.610049 0.000000\n-0.000000 -0.000000 15.715824\nMn Ga Cu\n8 6 4\ndirect\n0.666666 0.333333 0.657795 Mn\n0.666666 0.333333 0.342205 Mn\n0.333333 0.666667 0.086515 Mn\n0.333333 0.666667 0.744307 Mn\n0.333333 0.666667 0.414817 Mn\n0.333333 0.666667 0.255693 Mn\n0.333333 0.666667 0.913485 Mn\n0.333333 0.666667 0.585182 Mn\n0.666666 0.333333 0.500000 Ga\n0.666666 0.333333 0.822529 Ga\n0.666666 0.333333 0.177471 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.670722 Ga\n0.000000 0.000000 0.329278 Ga\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.162488 Cu\n0.000000 0.000000 0.837512 Cu\n0.666666 0.333333 -0.000000 Cu\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cu-Ga-Mn",
"density": 7.807850980243836,
"density_atomic": 0.07610967043468882,
"volume": 236.50082699341274,
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"formula_full": "Mn8 Ga6 Cu4",
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"spacegroup": 187
},
{
"id": "jvasp-121293",
"created_at": "2022-09-04T14:38:26.066978Z",
"updated_at": "2022-09-04T14:38:26.067013Z",
"structure_string": "Au1 Br1\n1.0\n4.487144 -0.000000 -0.000000\n-2.243572 3.885980 0.000000\n0.000000 0.000000 3.591572\nAu Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Au\n0.333333 0.666666 0.000000 Br\n",
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"elements": [
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"volume": 62.626067997915044,
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"formula_full": "Au1 Br1",
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"spacegroup": 187
},
{
"id": "jvasp-120416",
"created_at": "2022-09-04T14:38:26.063255Z",
"updated_at": "2022-09-04T14:38:26.063284Z",
"structure_string": "Na2 V6 F20\n1.0\n8.481838 0.027412 5.615670\n6.010838 5.996883 1.858188\n-0.008907 0.021517 7.473858\nNa V F\n2 6 20\ndirect\n0.005902 -0.005902 -0.005902 Na\n0.255902 0.244098 0.244098 Na\n0.506481 0.493519 0.493519 V\n0.756481 0.743519 0.743519 V\n0.258334 0.245001 0.741671 V\n0.754994 0.741671 0.245000 V\n0.508329 0.495006 0.991666 V\n0.005000 0.991665 0.495007 V\n0.601825 0.404784 0.193959 F\n0.630190 0.617506 0.369759 F\n0.382545 0.369759 0.617506 F\n0.661314 0.832004 0.042964 F\n0.632494 0.619810 0.867455 F\n0.463717 0.042965 0.832005 F\n0.799433 0.193959 0.404784 F\n0.880241 0.867454 0.619810 F\n0.056041 0.450567 0.648176 F\n0.210415 0.788999 0.197657 F\n0.052343 0.447070 0.039586 F\n0.461000 0.039586 0.447070 F\n0.417995 0.588687 0.786283 F\n0.802930 0.197658 0.789000 F\n0.122268 0.107721 0.377549 F\n0.392462 0.377549 0.107721 F\n0.872452 0.857538 0.127731 F\n0.142278 0.127732 0.857539 F\n0.845217 0.648175 0.450567 F\n0.207036 0.786282 0.588687 F\n",
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"V",
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"volume": 379.6099435704898,
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"formula_full": "Na2 V6 F20",
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{
"id": "jvasp-117754",
"created_at": "2022-09-04T14:38:26.062410Z",
"updated_at": "2022-09-04T14:38:26.062435Z",
"structure_string": "C2 Br1\n1.0\n6.212124 0.000000 0.000000\n0.000000 3.492049 0.000000\n0.000000 0.000000 2.565393\nC Br\n2 1\ndirect\n-0.033326 0.000000 0.746793 C\n-0.033326 0.000000 0.253206 C\n0.466652 0.000000 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"density": 3.1009620528152695,
"density_atomic": 0.05390721607978106,
"volume": 55.65117656159595,
"volume_molar": 11.171307290451455,
"formula_full": "C2 Br1",
"formula_reduced": "C2Br",
"formula_anonymous": "AB2",
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"spacegroup": 47
},
{
"id": "jvasp-111604",
"created_at": "2022-09-04T14:38:26.061674Z",
"updated_at": "2022-09-04T14:38:26.061703Z",
"structure_string": "Ho2 Ga8 Fe1\n1.0\n4.212189 0.000000 0.000000\n-0.000000 4.212189 -0.000000\n0.000000 0.000000 11.158049\nHo Ga Fe\n2 8 1\ndirect\n0.000000 0.000000 0.694820 Ho\n0.000000 0.000000 0.305180 Ho\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.695025 Ga\n0.500000 0.500000 0.304975 Ga\n0.500000 0.000000 0.884485 Ga\n0.000000 0.500000 0.884485 Ga\n0.500000 0.000000 0.115515 Ga\n0.000000 0.500000 0.115515 Ga\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 11,
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"elements": [
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"Ga",
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"density": 7.9137489636654275,
"density_atomic": 0.055563388312841994,
"volume": 197.97208798833537,
"volume_molar": 10.838325276516917,
"formula_full": "Ho2 Ga8 Fe1",
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"formula_anonymous": "AB2C8",
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"spacegroup": 123
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{
"id": "jvasp-117808",
"created_at": "2022-09-04T14:38:26.059792Z",
"updated_at": "2022-09-04T14:38:26.059819Z",
"structure_string": "In2 Br2 O2\n1.0\n3.678436 0.000000 0.000000\n0.000000 4.093584 0.000000\n0.000000 0.000000 8.687653\nIn Br O\n2 2 2\ndirect\n0.500001 0.500000 0.883463 In\n0.000000 0.000000 0.116537 In\n0.000000 0.500000 0.656306 Br\n0.500001 0.000000 0.343693 Br\n0.000000 0.500000 0.037652 O\n0.500001 0.000000 0.962347 O\n",
"nsites": 6,
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"elements": [
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},
{
"id": "jvasp-119470",
"created_at": "2022-09-04T14:38:26.056958Z",
"updated_at": "2022-09-04T14:38:26.056983Z",
"structure_string": "Ce4 Rh4 O12\n1.0\n5.357936 0.000000 0.000000\n0.000000 6.078977 0.000000\n-0.000000 0.000000 7.562970\nCe Rh O\n4 4 12\ndirect\n0.033188 0.409168 0.250000 Ce\n0.966813 0.590832 0.750000 Ce\n0.533188 0.090832 0.750000 Ce\n0.466812 0.909168 0.250000 Ce\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 -0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.363180 0.447406 0.750000 O\n0.636821 0.552595 0.250000 O\n0.828790 0.310929 0.558666 O\n0.171211 0.689071 0.441334 O\n0.328789 0.189071 0.441334 O\n0.671212 0.810930 0.941334 O\n0.671212 0.810930 0.558666 O\n0.828790 0.310929 0.941334 O\n0.136821 0.947406 0.750000 O\n0.328789 0.189071 0.058666 O\n0.171211 0.689071 0.058666 O\n0.863180 0.052594 0.250000 O\n",
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"formula_full": "Ce4 Rh4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-121193",
"created_at": "2022-09-04T14:38:26.056165Z",
"updated_at": "2022-09-04T14:38:26.056194Z",
"structure_string": "Li2 Te1\n1.0\n4.527178 0.000000 -1.208074\n0.000000 4.658091 0.000000\n-1.146775 0.000000 4.510662\nLi Te\n2 1\ndirect\n-0.200113 0.000000 -0.199772 Li\n0.133436 0.000000 0.466440 Li\n0.466676 0.000000 0.133332 Te\n",
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{
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"structure_string": "Ga1 P1 S4\n1.0\n3.909594 -4.161705 0.000000\n3.909594 4.161705 0.000000\n0.000000 0.000000 3.513703\nGa P S\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 P\n0.200085 0.200085 0.500000 S\n0.318889 0.681111 0.000000 S\n0.799914 0.799914 0.500000 S\n0.681111 0.318889 0.000000 S\n",
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{
"id": "jvasp-120976",
"created_at": "2022-09-04T14:38:26.052396Z",
"updated_at": "2022-09-04T14:38:26.052421Z",
"structure_string": "W1 Cl2 O1\n1.0\n-1.564067 1.902361 6.384896\n1.564067 -1.902361 6.384896\n1.564067 1.902361 -6.384896\nW Cl O\n1 2 1\ndirect\n0.000000 0.000000 0.000000 W\n0.148080 0.648081 0.500001 Cl\n0.851921 0.351920 0.500001 Cl\n0.500001 0.000000 0.500001 O\n",
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}
]
}