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{
"id": "jvasp-106385",
"created_at": "2022-09-04T14:38:40.022406Z",
"updated_at": "2022-09-04T14:38:40.022424Z",
"structure_string": "Sr2 Sn1 N2\n1.0\n3.692896 0.000000 -0.994204\n-0.267679 3.683023 -0.994273\n0.007393 0.008229 7.383052\nSr Sn N\n2 1 2\ndirect\n0.839949 0.839948 0.179899 Sr\n0.160051 0.160052 0.820102 Sr\n0.500000 0.500000 0.500000 Sn\n0.346756 0.346756 0.193514 N\n0.653244 0.653244 0.806487 N\n",
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{
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"structure_string": "Sr2 Sn1 Hg1\n1.0\n-0.000000 4.007695 4.007695\n4.007695 0.000000 4.007695\n4.007695 4.007695 -0.000000\nSr Sn Hg\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500001 0.500001 0.500001 Sr\n0.750001 0.750001 0.750001 Sn\n0.250001 0.250001 0.250001 Hg\n",
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{
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"structure_string": "Sr8 Sn4\n1.0\n5.373053 -0.000000 0.000000\n-0.000000 8.309004 0.000000\n0.000000 0.000000 10.063290\nSr Sn\n8 4\ndirect\n0.250000 0.479296 0.182992 Sr\n0.750000 0.520703 0.817008 Sr\n0.250000 0.979296 0.317008 Sr\n0.750000 0.020703 0.682992 Sr\n0.750000 0.157914 0.074406 Sr\n0.250000 0.842085 0.925594 Sr\n0.750000 0.657914 0.425594 Sr\n0.250000 0.342085 0.574406 Sr\n0.250000 0.750459 0.605270 Sn\n0.750000 0.249541 0.394730 Sn\n0.250000 0.250459 0.894730 Sn\n0.750000 0.749540 0.105270 Sn\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.02670983254876529,
"volume": 449.2727529493524,
"volume_molar": 22.54653131578088,
"formula_full": "Sr8 Sn4",
"formula_reduced": "Sr2Sn",
"formula_anonymous": "AB2",
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"spacegroup": 62
},
{
"id": "jvasp-107009",
"created_at": "2022-09-04T14:36:52.484692Z",
"updated_at": "2022-09-04T14:36:52.484711Z",
"structure_string": "Sr2 Sm1 U1 O6\n1.0\n5.381931 -0.000000 3.107259\n1.793977 5.074133 3.107259\n-0.000000 -0.000000 6.214519\nSr Sm U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 U\n0.757391 0.242608 0.242609 O\n0.242609 0.757391 0.757392 O\n0.242609 0.757391 0.242609 O\n0.757391 0.242608 0.757392 O\n0.242609 0.242608 0.757392 O\n0.757392 0.757391 0.242609 O\n",
"nsites": 10,
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"volume": 169.71002293565965,
"volume_molar": 10.220176465013711,
"formula_full": "Sr2 Sm1 U1 O6",
"formula_reduced": "Sr2SmUO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-59627",
"created_at": "2022-09-04T14:37:33.258678Z",
"updated_at": "2022-09-04T14:37:33.258703Z",
"structure_string": "Sr2 Sm1 Ta1 Cu2 O8\n1.0\n3.934879 -0.000000 0.000000\n-0.000000 3.934879 -0.000000\n-0.000000 -0.000000 11.653601\nSr Sm Ta Cu O\n2 1 1 2 8\ndirect\n0.500000 0.500000 0.799512 Sr\n0.500000 0.500000 0.200488 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.640322 Cu\n0.000000 0.000000 0.359678 Cu\n0.500000 0.000000 0.628689 O\n0.000000 0.500000 0.628689 O\n0.500000 0.000000 0.371311 O\n0.000000 0.500000 0.371311 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.169713 O\n0.000000 0.000000 0.830287 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.009275459105205,
"density_atomic": 0.07758988837135136,
"volume": 180.4358827402211,
"volume_molar": 7.761502028689042,
"formula_full": "Sr2 Sm1 Ta1 Cu2 O8",
"formula_reduced": "Sr2SmTa(CuO4)2",
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{
"id": "jvasp-45321",
"created_at": "2022-09-04T14:36:47.666320Z",
"updated_at": "2022-09-04T14:36:47.666340Z",
"structure_string": "Sr4 Sm2 Nb2 O12\n1.0\n0.000000 5.877900 0.001086\n6.018927 0.000000 0.000000\n0.000000 -5.840227 -8.380156\nSr Sm Nb O\n4 2 2 12\ndirect\n0.739693 0.955072 0.250976 Sr\n0.260307 0.455072 0.249024 Sr\n0.260306 0.044929 0.749024 Sr\n0.739693 0.544929 0.750976 Sr\n-0.000000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.269440 0.810118 0.546866 O\n0.730559 0.310118 0.953135 O\n0.825689 0.533089 0.231974 O\n0.174310 0.033089 0.268026 O\n0.174310 0.466911 0.768026 O\n0.632890 0.723014 0.446882 O\n0.367110 0.276987 0.553118 O\n0.632890 0.776987 0.946882 O\n0.269440 0.689882 0.046865 O\n0.367110 0.223013 0.053118 O\n0.825689 0.966911 0.731974 O\n0.730559 0.189882 0.453135 O\n",
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"density": 5.764071644367601,
"density_atomic": 0.06746717832137292,
"volume": 296.4404395976377,
"volume_molar": 8.926030271066262,
"formula_full": "Sr4 Sm2 Nb2 O12",
"formula_reduced": "Sr2SmNbO6",
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"spacegroup": 14
},
{
"id": "jvasp-27533",
"created_at": "2022-09-04T14:38:34.204159Z",
"updated_at": "2022-09-04T14:38:34.204186Z",
"structure_string": "Sr4 Sm2 Nb2 O12\n1.0\n0.000000 5.878001 0.000892\n6.019005 0.000000 0.000000\n0.000000 -5.840050 -8.379905\nSr Sm Nb O\n4 2 2 12\ndirect\n0.739691 0.955082 0.250972 Sr\n0.260309 0.455081 0.249028 Sr\n0.260309 0.044919 0.749028 Sr\n0.739690 0.544920 0.750971 Sr\n-0.000000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.269424 0.810126 0.546859 O\n0.730575 0.310126 0.953141 O\n0.825685 0.533116 0.231975 O\n0.174315 0.033116 0.268025 O\n0.174315 0.466884 0.768025 O\n0.632890 0.723018 0.446868 O\n0.367110 0.276983 0.553131 O\n0.632890 0.776983 0.946868 O\n0.269424 0.689875 0.046859 O\n0.367110 0.223018 0.053132 O\n0.825684 0.966885 0.731975 O\n0.730575 0.189875 0.453141 O\n",
"nsites": 20,
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"elements": [
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"density": 5.763937943413263,
"density_atomic": 0.06746561338139913,
"volume": 296.44731586349405,
"volume_molar": 8.926237320270712,
"formula_full": "Sr4 Sm2 Nb2 O12",
"formula_reduced": "Sr2SmNbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.1117031895,
"spacegroup": 14
},
{
"id": "jvasp-59658",
"created_at": "2022-09-04T14:37:37.396996Z",
"updated_at": "2022-09-04T14:37:37.397022Z",
"structure_string": "Sr2 Sm1 Cu3 Pb2 O8\n1.0\n3.844858 0.000000 -0.000000\n-0.000000 3.844858 0.000000\n-0.000000 0.000000 15.976977\nSr Sm Cu Pb O\n2 1 3 2 8\ndirect\n0.000000 0.000000 0.778486 Sr\n0.000000 0.000000 0.221514 Sr\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.893164 Cu\n0.500000 0.500000 0.106836 Cu\n0.500000 0.500000 0.387390 Pb\n0.500000 0.500000 0.612610 Pb\n0.000000 0.500000 0.905031 O\n0.500000 0.000000 0.094969 O\n0.000000 0.500000 0.094969 O\n0.500000 0.000000 0.905031 O\n0.000000 0.000000 0.383571 O\n0.500000 0.500000 0.748878 O\n0.500000 0.500000 0.251122 O\n0.000000 0.000000 0.616429 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cu-O-Pb-Sm-Sr",
"density": 7.44285207505283,
"density_atomic": 0.06774305263400501,
"volume": 236.1865811752403,
"volume_molar": 8.889680234127894,
"formula_full": "Sr2 Sm1 Cu3 Pb2 O8",
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},
{
"id": "jvasp-55258",
"created_at": "2022-09-04T14:38:36.394549Z",
"updated_at": "2022-09-04T14:38:36.394574Z",
"structure_string": "Sr8 Si4 O16\n1.0\n0.000000 5.712337 0.003258\n7.127290 0.000000 0.000000\n0.000000 -5.141627 -9.775975\nSr Si O\n8 4 16\ndirect\n0.027950 0.499856 0.801957 Sr\n0.972049 -0.000144 0.698043 Sr\n0.972049 0.500144 0.198043 Sr\n0.027951 0.000144 0.301957 Sr\n0.311795 0.157458 0.076408 Sr\n0.688205 0.657458 0.423592 Sr\n0.688205 0.842542 0.923592 Sr\n0.311794 0.342542 0.576408 Sr\n0.340515 0.779110 0.581482 Si\n0.659484 0.279110 0.918517 Si\n0.659485 0.220890 0.418518 Si\n0.340515 0.720890 0.081482 Si\n0.710908 0.505146 0.930910 O\n0.289091 0.005147 0.569089 O\n0.246436 0.680451 0.428925 O\n0.753564 0.180451 0.071075 O\n0.753563 0.319549 0.571074 O\n0.246436 0.819549 0.928925 O\n0.153973 0.676046 0.640656 O\n0.343896 0.267176 0.320125 O\n0.846026 0.323954 0.359343 O\n0.153974 0.823954 0.140656 O\n0.656103 0.732824 0.679874 O\n0.343896 0.232824 0.820125 O\n0.710908 0.994853 0.430910 O\n0.656104 0.767176 0.179874 O\n0.846026 0.176046 0.859343 O\n0.289092 0.494853 0.069089 O\n",
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{
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"updated_at": "2022-09-04T14:37:55.993651Z",
"structure_string": "Sr4 Si10 N16\n1.0\n5.749045 0.000000 0.000000\n0.000000 6.867364 0.000000\n0.000000 0.000000 9.408426\nSr Si N\n4 10 16\ndirect\n0.500000 0.117160 0.867193 Sr\n0.000000 0.882840 0.367193 Sr\n0.500000 0.128392 0.500304 Sr\n0.000000 0.871607 0.000304 Sr\n0.252074 0.667103 0.683077 Si\n0.247926 0.332896 0.183077 Si\n0.747927 0.667103 0.683077 Si\n0.000000 0.054854 0.677356 Si\n0.752074 0.332896 0.183077 Si\n0.000000 0.419804 0.461027 Si\n0.500000 0.580195 0.961027 Si\n0.000000 0.401716 0.902180 Si\n0.500000 0.598283 0.402180 Si\n0.500000 0.945145 0.177356 Si\n0.250645 0.555740 0.511230 N\n0.248284 0.913473 0.671832 N\n0.251717 0.086526 0.171832 N\n0.751717 0.913473 0.671832 N\n0.748284 0.086526 0.171832 N\n0.249356 0.444259 0.011230 N\n0.750645 0.444259 0.011230 N\n0.500000 0.572941 0.771735 N\n0.000000 0.586592 0.773592 N\n0.500000 0.413407 0.273592 N\n0.000000 0.173725 0.838629 N\n0.500000 0.826274 0.338629 N\n0.000000 0.427058 0.271735 N\n0.000000 0.189499 0.521061 N\n0.749356 0.555740 0.511230 N\n0.500000 0.810501 0.021061 N\n",
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"spacegroup": 31
},
{
"id": "jvasp-4831",
"created_at": "2022-09-04T14:36:34.926942Z",
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"structure_string": "Sr4 Si2\n1.0\n2.699244 -4.675229 0.000000\n2.699244 4.675229 0.000000\n0.000000 0.000000 7.437674\nSr Si\n4 2\ndirect\n0.666666 0.333332 0.250000 Sr\n0.333332 0.666666 0.750000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333332 0.666666 0.250000 Si\n0.666666 0.333332 0.750000 Si\n",
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"volume": 187.72070103995227,
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"formula_full": "Sr4 Si2",
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"spacegroup": 194
},
{
"id": "jvasp-9075",
"created_at": "2022-09-04T14:37:27.746306Z",
"updated_at": "2022-09-04T14:37:27.746336Z",
"structure_string": "Sr8 Si4\n1.0\n5.129226 0.000000 0.000000\n0.000000 8.051020 0.000000\n0.000000 0.000000 9.564604\nSr Si\n8 4\ndirect\n0.750001 0.980907 0.824131 Sr\n0.250000 0.019093 0.175869 Sr\n0.750001 0.480907 0.675869 Sr\n0.250000 0.519093 0.324131 Sr\n0.250000 0.652236 0.922065 Sr\n0.750001 0.347764 0.077935 Sr\n0.250000 0.152236 0.577935 Sr\n0.750001 0.847764 0.422065 Sr\n0.250000 0.252087 0.897583 Si\n0.750001 0.747913 0.102417 Si\n0.250000 0.752087 0.602417 Si\n0.750001 0.247913 0.397583 Si\n",
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"volume": 394.975115103684,
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"formula_full": "Sr8 Si4",
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"spacegroup": 62
}
]
}