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{
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{
"id": "mp-1337719",
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"formula_full": "La24 Al12 I21",
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"spacegroup": 2
},
{
"id": "mp-17558",
"created_at": "2022-09-04T14:47:14.423970Z",
"structure_string": "Ca10 Ga4 As12\n1.0\n4.174581 0.000000 0.000000\n0.000000 11.444019 0.000000\n0.000000 0.000000 13.286570\nCa Ga As\n10 4 12\ndirect\n0.500000 0.089077 0.751572 Ca\n0.500000 0.589077 0.748428 Ca\n0.500000 0.324922 0.514024 Ca\n0.500000 0.675078 0.485976 Ca\n0.500000 0.824922 0.985976 Ca\n0.500000 0.910923 0.248428 Ca\n0.500000 0.175078 0.014024 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.410923 0.251572 Ca\n0.000000 0.827878 0.787490 Ga\n0.000000 0.172122 0.212510 Ga\n0.000000 0.672122 0.287490 Ga\n0.000000 0.327878 0.712510 Ga\n0.500000 0.839413 0.680358 As\n0.000000 0.480544 0.406423 As\n0.500000 0.160587 0.319642 As\n0.000000 0.019456 0.906423 As\n0.000000 0.844742 0.402842 As\n0.000000 0.980544 0.093577 As\n0.000000 0.344742 0.097158 As\n0.000000 0.519456 0.593577 As\n0.000000 0.155258 0.597158 As\n0.000000 0.655258 0.902842 As\n0.500000 0.660587 0.180358 As\n0.500000 0.339413 0.819642 As\n",
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"elements": [
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"density": 4.130027534708362,
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"volume": 634.7523863289243,
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"formula_full": "Ca10 Ga4 As12",
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"spacegroup": 55
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{
"id": "mp-8560",
"created_at": "2022-09-04T14:39:05.649044Z",
"structure_string": "S1 F6\n1.0\n-2.994852 2.994852 2.994852\n2.994852 -2.994852 2.994852\n2.994852 2.994852 -2.994852\nS F\n1 6\ndirect\n0.000000 0.000000 0.000000 S\n0.733370 0.000000 0.733370 F\n0.266630 0.000000 0.266630 F\n0.000000 0.266630 0.266630 F\n0.000000 0.733370 0.733370 F\n0.266630 0.266630 0.000000 F\n0.733370 0.733370 0.000000 F\n",
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"elements": [
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],
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"spacegroup": 229
},
{
"id": "mp-1042075",
"created_at": "2022-09-04T14:39:10.783423Z",
"structure_string": "Sb2 S4\n1.0\n-3.030715 3.030715 5.797597\n3.030715 -3.030715 5.797597\n3.030715 3.030715 -5.797597\nSb S\n2 4\ndirect\n0.750000 0.250000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.875000 0.899029 0.524029 S\n0.100971 0.625000 0.975971 S\n0.375000 0.350971 0.475971 S\n0.649029 0.125000 0.024029 S\n",
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"updated_at": "2021-11-28T01:34:32.097000Z",
"spacegroup": 122
},
{
"id": "mp-1104255",
"created_at": "2022-09-04T14:43:08.080611Z",
"structure_string": "Sb2 F13\n1.0\n5.346813 -0.067000 -0.401348\n-0.819499 6.153455 -3.033978\n-0.078782 -0.074216 7.675002\nSb F\n2 13\ndirect\n0.814325 0.841077 0.711757 Sb\n0.185675 0.158923 0.288243 Sb\n0.609383 0.553398 0.068281 F\n0.390617 0.446602 0.931719 F\n0.000000 0.000000 0.000000 F\n0.123415 0.923291 0.640098 F\n0.876585 0.076709 0.359902 F\n0.935159 0.589029 0.707007 F\n0.064841 0.410971 0.292993 F\n0.637193 0.695125 0.452461 F\n0.362807 0.304875 0.547539 F\n0.532825 0.786829 0.828275 F\n0.467175 0.213171 0.171725 F\n0.722533 0.119562 0.766465 F\n0.277467 0.880438 0.233535 F\n",
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"density": 3.249423156264589,
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"volume": 250.65776713143808,
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"formula_full": "Sb2 F13",
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},
{
"id": "mp-1224851",
"created_at": "2022-09-04T14:39:25.170752Z",
"structure_string": "Ga1 Cu1 Ge1 Se4\n1.0\n-2.791350 2.791350 5.469014\n2.791350 -2.791350 5.469014\n2.791350 2.791350 -5.469014\nGa Cu Ge Se\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Ge\n0.115132 0.118158 0.472855 Se\n0.645303 0.642277 0.527145 Se\n0.357723 0.884868 0.003026 Se\n0.881842 0.354697 0.996974 Se\n",
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"elements": [
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],
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"density_atomic": 0.04106770405233087,
"volume": 170.45023970856005,
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"formula_full": "Ga1 Cu1 Ge1 Se4",
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"formula_anonymous": "ABCD4",
"energy": -30.34149088,
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"spacegroup": 82
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{
"id": "mp-669550",
"created_at": "2022-09-04T14:44:18.195220Z",
"structure_string": "Ce3 Mn1 Al24 Cu8\n1.0\n8.448208 0.000000 0.000000\n0.000000 8.448208 0.000000\n0.000000 0.000000 8.448208\nCe Mn Al Cu\n3 1 24 8\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Mn\n0.500000 0.836328 0.836328 Al\n0.771125 0.771125 0.000000 Al\n0.163672 0.836328 0.500000 Al\n0.163672 0.163672 0.500000 Al\n0.836328 0.163672 0.500000 Al\n0.500000 0.836328 0.163672 Al\n0.163672 0.500000 0.163672 Al\n0.163672 0.500000 0.836328 Al\n0.228875 0.771125 0.000000 Al\n0.836328 0.836328 0.500000 Al\n0.771125 0.000000 0.228875 Al\n0.500000 0.163672 0.163672 Al\n0.000000 0.771125 0.771125 Al\n0.836328 0.500000 0.836328 Al\n0.000000 0.228875 0.228875 Al\n0.000000 0.228875 0.771125 Al\n0.500000 0.163672 0.836328 Al\n0.228875 0.000000 0.228875 Al\n0.771125 0.000000 0.771125 Al\n0.000000 0.771125 0.228875 Al\n0.771125 0.228875 0.000000 Al\n0.836328 0.500000 0.163672 Al\n0.228875 0.228875 0.000000 Al\n0.228875 0.000000 0.771125 Al\n0.345415 0.345415 0.345415 Cu\n0.345415 0.654585 0.345415 Cu\n0.654585 0.654585 0.345415 Cu\n0.345415 0.345415 0.654585 Cu\n0.345415 0.654585 0.654585 Cu\n0.654585 0.345415 0.345415 Cu\n0.654585 0.654585 0.654585 Cu\n0.654585 0.345415 0.654585 Cu\n",
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"spacegroup": 221
},
{
"id": "mp-1216034",
"created_at": "2022-09-04T14:45:38.736081Z",
"structure_string": "Zn1 In2 Cu2 S5\n1.0\n1.970269 10.226901 0.000000\n-1.970269 10.226901 0.000000\n0.000000 1.494557 5.331648\nZn In Cu S\n1 2 2 5\ndirect\n0.595457 0.595457 0.405187 Zn\n0.198974 0.198974 0.809385 In\n0.403593 0.403593 0.598267 In\n0.000516 0.000516 0.992278 Cu\n0.800966 0.800966 0.196944 Cu\n0.504665 0.504665 0.766186 S\n0.093542 0.093542 0.163666 S\n0.701032 0.701032 0.523228 S\n0.300689 0.300689 0.974858 S\n0.900568 0.900568 0.320002 S\n",
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"formula_full": "Zn1 In2 Cu2 S5",
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{
"id": "mp-557953",
"created_at": "2022-09-04T14:45:23.283166Z",
"structure_string": "Hg24 Te8 O48\n1.0\n-6.875980 6.875980 6.875980\n6.875980 -6.875980 6.875980\n6.875980 6.875980 -6.875980\nHg Te O\n24 8 48\ndirect\n0.687357 0.593679 0.343679 Hg\n0.187357 0.843679 0.093679 Hg\n0.250000 0.656321 0.843679 Hg\n0.093679 0.406321 0.250000 Hg\n0.593679 0.343679 0.687357 Hg\n0.656321 0.312643 0.406321 Hg\n0.156321 0.906321 0.812643 Hg\n0.906321 0.812643 0.156321 Hg\n0.812643 0.156321 0.906321 Hg\n0.750000 0.343679 0.156321 Hg\n0.843679 0.093679 0.187357 Hg\n0.312643 0.406321 0.656321 Hg\n0.906321 0.593679 0.750000 Hg\n0.750000 0.906321 0.593679 Hg\n0.250000 0.093679 0.406321 Hg\n0.593679 0.750000 0.906321 Hg\n0.406321 0.250000 0.093679 Hg\n0.406321 0.656321 0.312643 Hg\n0.343679 0.156321 0.750000 Hg\n0.843679 0.250000 0.656321 Hg\n0.656321 0.843679 0.250000 Hg\n0.343679 0.687357 0.593679 Hg\n0.156321 0.750000 0.343679 Hg\n0.093679 0.187357 0.843679 Hg\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.641788 0.650647 0.504983 O\n0.854336 0.504983 0.363195 O\n0.004983 0.354336 0.863195 O\n0.491142 0.136805 0.641788 O\n0.650647 0.504983 0.641788 O\n0.004983 0.150647 0.141788 O\n0.504983 0.641788 0.650647 O\n0.650647 0.645664 0.008858 O\n0.150647 0.508858 0.145664 O\n0.991142 0.349353 0.354336 O\n0.863195 0.004983 0.354336 O\n0.508858 0.145664 0.150647 O\n0.645664 0.136805 0.995017 O\n0.136805 0.641788 0.491142 O\n0.858212 0.363195 0.008858 O\n0.995017 0.645664 0.136805 O\n0.863195 0.358212 0.508858 O\n0.358212 0.349353 0.495017 O\n0.636805 0.145664 0.495017 O\n0.008858 0.858212 0.363195 O\n0.508858 0.863195 0.358212 O\n0.354336 0.863195 0.004983 O\n0.136805 0.995017 0.645664 O\n0.145664 0.495017 0.636805 O\n0.363195 0.008858 0.858212 O\n0.645664 0.008858 0.650647 O\n0.849353 0.858212 0.995017 O\n0.349353 0.495017 0.358212 O\n0.363195 0.854336 0.504983 O\n0.349353 0.354336 0.991142 O\n0.504983 0.363195 0.854336 O\n0.495017 0.636805 0.145664 O\n0.141788 0.004983 0.150647 O\n0.636805 0.991142 0.141788 O\n0.995017 0.849353 0.858212 O\n0.641788 0.491142 0.136805 O\n0.150647 0.141788 0.004983 O\n0.358212 0.508858 0.863195 O\n0.858212 0.995017 0.849353 O\n0.491142 0.854336 0.849353 O\n0.495017 0.358212 0.349353 O\n0.145664 0.150647 0.508858 O\n0.008858 0.650647 0.645664 O\n0.991142 0.141788 0.636805 O\n0.354336 0.991142 0.349353 O\n0.141788 0.636805 0.991142 O\n0.849353 0.491142 0.854336 O\n0.854336 0.849353 0.491142 O\n",
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"formula_full": "Hg24 Te8 O48",
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}