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{
"id": "mp-11677",
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"structure_string": "Sr6 Si4 As8\n1.0\n8.501109 4.648303 0.000000\n-8.501109 4.648303 0.000000\n0.000000 4.006527 6.288496\nSr Si As\n6 4 8\ndirect\n0.941067 0.058933 0.250000 Sr\n0.058933 0.941067 0.750000 Sr\n0.564639 0.435362 0.750000 Sr\n0.435362 0.564638 0.250000 Sr\n0.813969 0.186032 0.750000 Sr\n0.186032 0.813968 0.250000 Sr\n0.169562 0.528329 0.844202 Si\n0.471671 0.830438 0.655798 Si\n0.830438 0.471671 0.155798 Si\n0.528329 0.169562 0.344202 Si\n0.949538 0.555759 0.782070 As\n0.444241 0.050462 0.717930 As\n0.678162 0.811402 0.748016 As\n0.188598 0.321838 0.751984 As\n0.321838 0.188598 0.251984 As\n0.811402 0.678162 0.248016 As\n0.555759 0.949538 0.282070 As\n0.050462 0.444241 0.217930 As\n",
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"spacegroup": 15
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{
"id": "mp-18313",
"created_at": "2022-09-04T14:45:19.168761Z",
"structure_string": "Sr6 Si6 O18\n1.0\n7.030287 0.000000 0.000000\n1.781690 6.812168 0.000000\n1.112673 3.342291 9.193182\nSr Si O\n6 6 18\ndirect\n0.585182 0.235749 0.654516 Sr\n0.414818 0.764251 0.345484 Sr\n0.083140 0.405571 0.339858 Sr\n0.916860 0.594429 0.660142 Sr\n0.238297 0.252401 0.996608 Sr\n0.761703 0.747599 0.003392 Sr\n0.039845 0.020940 0.705863 Si\n0.960155 0.979060 0.294137 Si\n0.269047 0.768936 0.978150 Si\n0.730953 0.231064 0.021850 Si\n0.379177 0.668655 0.706077 Si\n0.620823 0.331345 0.293923 Si\n0.963125 0.263361 0.607362 O\n0.036875 0.736639 0.392638 O\n0.859422 0.902364 0.739896 O\n0.140578 0.097636 0.260104 O\n0.134529 0.994519 0.862823 O\n0.865471 0.005481 0.137177 O\n0.135107 0.601719 0.056544 O\n0.864893 0.398281 0.943456 O\n0.384485 0.835966 0.080045 O\n0.615515 0.164034 0.919955 O\n0.437106 0.687926 0.860098 O\n0.562894 0.312074 0.139902 O\n0.731165 0.520225 0.263123 O\n0.268835 0.479775 0.736877 O\n0.772690 0.100277 0.377816 O\n0.227310 0.899723 0.622184 O\n0.431763 0.365711 0.400979 O\n0.568237 0.634289 0.599021 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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],
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"density": 3.704542491321123,
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"volume": 440.27524019575776,
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"formula_full": "Sr6 Si6 O18",
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"updated_at": "2021-11-28T01:36:58.373000Z",
"spacegroup": 2
},
{
"id": "mp-3978",
"created_at": "2022-09-04T14:40:20.840819Z",
"structure_string": "Sr6 Si6 O18\n1.0\n3.618785 6.243626 0.000000\n-3.618785 6.243626 0.000000\n0.000000 4.057701 10.219345\nSr Si O\n6 6 18\ndirect\n0.151858 0.673575 0.999138 Sr\n0.326425 0.848142 0.500862 Sr\n0.848142 0.326425 0.000862 Sr\n0.673575 0.151858 0.499138 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.334243 0.418279 0.746282 Si\n0.581721 0.665757 0.753718 Si\n0.665757 0.581721 0.253718 Si\n0.418279 0.334243 0.246282 Si\n0.830861 0.169139 0.750000 Si\n0.169139 0.830861 0.250000 Si\n0.280869 0.464878 0.605136 O\n0.535122 0.719131 0.894864 O\n0.719131 0.535122 0.394864 O\n0.464878 0.280869 0.105136 O\n0.183970 0.371919 0.884898 O\n0.628081 0.816030 0.615102 O\n0.816030 0.628081 0.115102 O\n0.371919 0.183970 0.384898 O\n0.582584 0.203884 0.748286 O\n0.796116 0.417416 0.751714 O\n0.417416 0.796116 0.251714 O\n0.203884 0.582584 0.248286 O\n0.886698 0.018933 0.889344 O\n0.981067 0.113302 0.610656 O\n0.113302 0.981067 0.110656 O\n0.018933 0.886698 0.389344 O\n0.368303 0.631697 0.750000 O\n0.631697 0.368303 0.250000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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],
"chemical_system": "O-Si-Sr",
"density": 3.531881505990853,
"density_atomic": 0.06496336852517072,
"volume": 461.79871335299055,
"volume_molar": 9.270056181995336,
"formula_full": "Sr6 Si6 O18",
"formula_reduced": "SrSiO3",
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"updated_at": "2021-11-28T01:34:50.201000Z",
"spacegroup": 15
},
{
"id": "mp-1187166",
"created_at": "2022-09-04T14:44:39.414019Z",
"structure_string": "Sr6 Sm2\n1.0\n4.088566 -7.081604 0.000000\n4.088566 7.081604 0.000000\n0.000000 0.000000 6.548460\nSr Sm\n6 2\ndirect\n0.172093 0.344186 0.250000 Sr\n0.655814 0.827907 0.250000 Sr\n0.172093 0.827907 0.250000 Sr\n0.827907 0.655814 0.750000 Sr\n0.344186 0.172093 0.750000 Sr\n0.827907 0.172093 0.750000 Sr\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Sm-Sr",
"density": 3.6190001528068354,
"density_atomic": 0.0210968765676355,
"volume": 379.20305284777163,
"volume_molar": 28.545177010887496,
"formula_full": "Sr6 Sm2",
"formula_reduced": "Sr3Sm",
"formula_anonymous": "AB3",
"energy": -18.11277067,
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"energy_uncorrected": -18.11277067,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:04.935000Z",
"spacegroup": 194
},
{
"id": "mp-17829",
"created_at": "2022-09-04T14:43:48.360102Z",
"structure_string": "Sr6 Sm2 Rh2 O12\n1.0\n4.800356 -4.958389 0.000000\n4.800356 4.958389 0.000000\n-0.321269 0.000000 6.893898\nSr Sm Rh O\n6 2 2 12\ndirect\n0.380884 0.119116 0.750000 Sr\n0.119116 0.750000 0.380884 Sr\n0.750000 0.380884 0.119116 Sr\n0.619116 0.880884 0.250000 Sr\n0.250000 0.619116 0.880884 Sr\n0.880884 0.250000 0.619116 Sr\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.086372 0.291622 0.951763 O\n0.951763 0.086372 0.291622 O\n0.291622 0.951763 0.086372 O\n0.413628 0.548237 0.208378 O\n0.208378 0.413628 0.548237 O\n0.548237 0.208378 0.413628 O\n0.913628 0.708378 0.048237 O\n0.048237 0.913628 0.708378 O\n0.708378 0.048237 0.913628 O\n0.586372 0.451763 0.791622 O\n0.451763 0.791622 0.586372 O\n0.791622 0.586372 0.451763 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "O-Rh-Sm-Sr",
"density": 6.194526566695525,
"density_atomic": 0.06703687947286432,
"volume": 328.17756693023455,
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"formula_full": "Sr6 Sm2 Rh2 O12",
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"spacegroup": 167
},
{
"id": "mp-18192",
"created_at": "2022-09-04T14:46:56.692755Z",
"structure_string": "Sr6 Sn10\n1.0\n4.334317 -5.386432 0.000000\n4.334317 5.386432 0.000000\n0.000000 0.000000 11.007254\nSr Sn\n6 10\ndirect\n0.145915 0.145915 0.250000 Sr\n0.854085 0.854085 0.750000 Sr\n0.297223 0.702777 0.000000 Sr\n0.702777 0.297223 0.500000 Sr\n0.702777 0.297223 0.000000 Sr\n0.297223 0.702777 0.500000 Sr\n0.542530 0.542530 0.250000 Sn\n0.457470 0.457470 0.750000 Sn\n0.992304 0.591492 0.250000 Sn\n0.007696 0.408508 0.750000 Sn\n0.591492 0.992304 0.250000 Sn\n0.408508 0.007696 0.750000 Sn\n0.187807 0.187807 0.553235 Sn\n0.812193 0.812193 0.053235 Sn\n0.187807 0.187807 0.946765 Sn\n0.812193 0.812193 0.446765 Sn\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Sn-Sr",
"density": 5.533883170112071,
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"volume": 513.961794389709,
"volume_molar": 19.344689194231286,
"formula_full": "Sr6 Sn10",
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"energy": -59.27837774,
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"updated_at": "2021-11-28T01:37:47.725000Z",
"spacegroup": 63
},
{
"id": "mp-1196422",
"created_at": "2022-09-04T14:46:11.170427Z",
"structure_string": "Sr6 Sn26 Ir8\n1.0\n9.950479 0.000000 0.000000\n0.000000 9.950479 0.000000\n0.000000 0.000000 9.950479\nSr Sn Ir\n6 26 8\ndirect\n0.500000 0.000000 0.750000 Sr\n0.000000 0.250000 0.500000 Sr\n0.750000 0.500000 0.000000 Sr\n0.500000 0.000000 0.250000 Sr\n0.000000 0.750000 0.500000 Sr\n0.250000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.652340 0.198311 0.500000 Sn\n0.801689 0.500000 0.652340 Sn\n0.500000 0.347660 0.801689 Sn\n0.347660 0.801689 0.500000 Sn\n0.198311 0.500000 0.347660 Sn\n0.500000 0.652340 0.198311 Sn\n0.652340 0.801689 0.500000 Sn\n0.801689 0.500000 0.347660 Sn\n0.347660 0.198311 0.500000 Sn\n0.198311 0.500000 0.652340 Sn\n0.500000 0.652340 0.801689 Sn\n0.500000 0.347660 0.198311 Sn\n0.152340 0.000000 0.698311 Sn\n0.301689 0.152340 0.000000 Sn\n0.000000 0.301689 0.847660 Sn\n0.847660 0.000000 0.301689 Sn\n0.698311 0.847660 0.000000 Sn\n0.000000 0.698311 0.152340 Sn\n0.152340 0.000000 0.301689 Sn\n0.301689 0.847660 0.000000 Sn\n0.847660 0.000000 0.698311 Sn\n0.698311 0.152340 0.000000 Sn\n0.000000 0.301689 0.152340 Sn\n0.000000 0.698311 0.847660 Sn\n0.750000 0.250000 0.750000 Ir\n0.250000 0.750000 0.250000 Ir\n0.750000 0.750000 0.250000 Ir\n0.250000 0.250000 0.750000 Ir\n0.250000 0.750000 0.750000 Ir\n0.750000 0.250000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 40,
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"elements": [
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],
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"density": 8.679951136900906,
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"volume": 985.2171484414237,
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"formula_full": "Sr6 Sn26 Ir8",
"formula_reduced": "Sr3Sn13Ir4",
"formula_anonymous": "A3B4C13",
"energy": -203.07136587,
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"updated_at": "2021-11-28T01:37:20.846000Z",
"spacegroup": 223
},
{
"id": "mp-30517",
"created_at": "2022-09-04T14:41:14.640959Z",
"structure_string": "Sr6 Sn26 Rh8\n1.0\n9.942976 0.000000 0.000000\n0.000000 9.942976 0.000000\n0.000000 0.000000 9.942976\nSr Sn Rh\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Sr\n0.500000 0.250000 0.000000 Sr\n0.750000 0.000000 0.500000 Sr\n0.000000 0.500000 0.250000 Sr\n0.500000 0.750000 0.000000 Sr\n0.250000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.799383 0.347016 0.500000 Sn\n0.652984 0.500000 0.799383 Sn\n0.500000 0.200617 0.652984 Sn\n0.200617 0.652984 0.500000 Sn\n0.347016 0.500000 0.200617 Sn\n0.500000 0.799383 0.347016 Sn\n0.799383 0.652984 0.500000 Sn\n0.652984 0.500000 0.200617 Sn\n0.200617 0.347016 0.500000 Sn\n0.347016 0.500000 0.799383 Sn\n0.500000 0.799383 0.652984 Sn\n0.500000 0.200617 0.347016 Sn\n0.299383 0.000000 0.847016 Sn\n0.152984 0.299383 0.000000 Sn\n0.000000 0.152984 0.700617 Sn\n0.700617 0.000000 0.152984 Sn\n0.847016 0.700617 0.000000 Sn\n0.000000 0.847016 0.299383 Sn\n0.299383 0.000000 0.152984 Sn\n0.152984 0.700617 0.000000 Sn\n0.700617 0.000000 0.847016 Sn\n0.847016 0.299383 0.000000 Sn\n0.000000 0.152984 0.299383 Sn\n0.000000 0.847016 0.700617 Sn\n0.750000 0.250000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 40,
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"formula_full": "Sr6 Sn26 Rh8",
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"spacegroup": 223
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{
"id": "mp-989592",
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"structure_string": "Sr6 Sn2 N1 F1\n1.0\n0.000000 5.253627 5.253627\n5.253627 0.000000 5.253627\n5.253627 5.253627 0.000000\nSr Sn N F\n6 2 1 1\ndirect\n0.241538 0.758462 0.758462 Sr\n0.241538 0.758462 0.241538 Sr\n0.758462 0.241538 0.758462 Sr\n0.758462 0.758462 0.241538 Sr\n0.241538 0.241538 0.758462 Sr\n0.758462 0.241538 0.241538 Sr\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "Sr6 Sn2 N1 F1",
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"spacegroup": 225
},
{
"id": "mp-989540",
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"structure_string": "Sr6 Sn2 N1 O1\n1.0\n0.000000 5.217980 5.217980\n5.217980 0.000000 5.217980\n5.217980 5.217980 0.000000\nSr Sn N O\n6 2 1 1\ndirect\n0.247964 0.752036 0.752036 Sr\n0.247964 0.752036 0.247964 Sr\n0.752036 0.247964 0.752036 Sr\n0.752036 0.752036 0.247964 Sr\n0.247964 0.247964 0.752036 Sr\n0.752036 0.247964 0.247964 Sr\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 O\n",
"nsites": 10,
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"elements": [
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"spacegroup": 225
},
{
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"created_at": "2022-09-04T14:41:03.615425Z",
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"elements": [
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{
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"formula_full": "Sr6 Sn4 S14",
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}
]
}