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{
"id": "jvasp-41995",
"created_at": "2022-09-04T14:37:34.647821Z",
"updated_at": "2022-09-04T14:37:34.647838Z",
"structure_string": "Sr2 Cd1 In1\n1.0\n0.000000 4.031686 4.031686\n4.031686 0.000000 4.031686\n4.031686 4.031686 0.000000\nSr Cd In\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500001 0.500001 0.500001 Sr\n0.250000 0.250000 0.250000 Cd\n0.750002 0.750002 0.750002 In\n",
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{
"id": "jvasp-76910",
"created_at": "2022-09-04T14:38:08.471622Z",
"updated_at": "2022-09-04T14:38:08.471646Z",
"structure_string": "Sr2 Cd1 Hg1\n1.0\n-11.525511 0.000000 -6.654257\n-7.720567 0.352442 0.063900\n-6.581502 3.574205 -1.909018\nSr Cd Hg\n2 1 1\ndirect\n0.742233 -0.000001 0.000000 Sr\n0.257767 -0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Cd\n0.500000 -0.000000 0.000000 Hg\n",
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"formula_full": "Sr2 Cd1 Hg1",
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{
"id": "jvasp-81198",
"created_at": "2022-09-04T14:37:16.942775Z",
"updated_at": "2022-09-04T14:37:16.942785Z",
"structure_string": "Sr2 Cd1 Hg1\n1.0\n-11.507634 0.000000 -6.643937\n-7.524635 -1.562723 -0.254823\n-5.607415 3.859992 -3.575544\nSr Cd Hg\n2 1 1\ndirect\n0.741372 -0.000001 -0.000001 Sr\n0.258629 -0.000000 -0.000000 Sr\n0.000000 0.000000 0.000000 Cd\n0.500000 -0.000001 -0.000000 Hg\n",
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"density": 4.617669247965568,
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"volume": 175.57412860893925,
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"formula_full": "Sr2 Cd1 Hg1",
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"spacegroup": 71
},
{
"id": "jvasp-99607",
"created_at": "2022-09-04T14:36:40.826178Z",
"updated_at": "2022-09-04T14:36:40.826206Z",
"structure_string": "Sr2 Cd1 Ga1\n1.0\n4.830839 -0.000000 2.789086\n1.610280 4.554559 2.789086\n-0.000000 -0.000000 5.578173\nSr Cd Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.835163622899243,
"density_atomic": 0.0325911072935282,
"volume": 122.73286586965096,
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"formula_full": "Sr2 Cd1 Ga1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-40306",
"created_at": "2022-09-04T14:37:55.175911Z",
"updated_at": "2022-09-04T14:37:55.175935Z",
"structure_string": "Sr4 Cd2 As4\n1.0\n4.474496 0.000000 0.000000\n0.000000 0.000000 7.601315\n2.237248 -8.514178 0.000000\nSr Cd As\n4 2 4\ndirect\n0.466085 0.263015 0.067834 Sr\n0.297543 0.607490 0.404916 Sr\n0.702459 0.107489 0.595084 Sr\n0.533919 0.763015 0.932166 Sr\n0.903466 0.921822 0.193073 Cd\n0.096537 0.421821 0.806927 Cd\n0.935930 0.555439 0.128144 As\n0.323264 0.017879 0.353475 As\n0.676739 0.517879 0.646525 As\n0.064073 0.055438 0.871855 As\n",
"nsites": 10,
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"elements": [
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"chemical_system": "As-Cd-Sr",
"density": 5.017366354398662,
"density_atomic": 0.034532213731197525,
"volume": 289.5846781744454,
"volume_molar": 17.4391969390581,
"formula_full": "Sr4 Cd2 As4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 36
},
{
"id": "jvasp-76945",
"created_at": "2022-09-04T14:38:13.204567Z",
"updated_at": "2022-09-04T14:38:13.204591Z",
"structure_string": "Sr2 Cd1 Ag1\n1.0\n-11.747654 -0.000008 -6.782497\n-7.438103 -1.217065 -0.681853\n-5.821519 3.355302 -3.481840\nSr Cd Ag\n2 1 1\ndirect\n0.775016 -0.000001 -0.000000 Sr\n0.224985 0.000000 -0.000001 Sr\n0.500001 -0.000001 -0.000001 Cd\n-0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-81282",
"created_at": "2022-09-04T14:37:14.220228Z",
"updated_at": "2022-09-04T14:37:14.220247Z",
"structure_string": "Sr2 Cd1 Ag1\n1.0\n-15.927771 0.000000 -9.195903\n-9.349810 -0.475593 -2.197459\n-8.201664 2.771855 -4.186108\nSr Cd Ag\n2 1 1\ndirect\n0.836667 0.000001 0.000000 Sr\n0.163333 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Cd\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"volume": 145.46698548642036,
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"formula_full": "Sr2 Cd1 Ag1",
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"formula_anonymous": "ABC2",
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"spacegroup": 139
},
{
"id": "jvasp-90117",
"created_at": "2022-09-04T14:37:41.240990Z",
"updated_at": "2022-09-04T14:37:41.241011Z",
"structure_string": "Sr2 Cd2 Cu1 S2 O2\n1.0\n3.940164 -0.000000 -0.869246\n-0.191766 3.935495 -0.869246\n0.302848 0.317965 10.737475\nSr Cd Cu S O\n2 2 1 2 2\ndirect\n0.579079 0.579080 0.158158 Sr\n0.420920 0.420922 0.841841 Sr\n0.749999 0.250001 0.499999 Cd\n0.249999 0.750002 0.500000 Cd\n0.000000 0.000000 0.000000 Cu\n0.859151 0.859154 0.718302 S\n0.140848 0.140848 0.281697 S\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500001 -0.000000 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.51026951085569,
"density_atomic": 0.05335589292724577,
"volume": 168.6786502153021,
"volume_molar": 11.286739720037259,
"formula_full": "Sr2 Cd2 Cu1 S2 O2",
"formula_reduced": "Sr2Cd2Cu(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 0.2757377299999998,
"spacegroup": 139
},
{
"id": "jvasp-87166",
"created_at": "2022-09-04T14:36:00.800669Z",
"updated_at": "2022-09-04T14:36:00.800693Z",
"structure_string": "Sr2 Ca1 W1 O6\n1.0\n5.089674 0.000000 2.938525\n1.696558 4.798591 2.938525\n-0.000000 -0.000000 5.877049\nSr Ca W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750001 Sr\n0.500000 0.500000 0.500001 Ca\n0.000000 0.000000 0.000000 W\n0.232188 0.767812 0.767813 O\n0.232188 0.767812 0.232189 O\n0.767812 0.232188 0.767813 O\n0.232188 0.232188 0.767813 O\n0.767812 0.232188 0.232189 O\n0.767812 0.767812 0.232189 O\n",
"nsites": 10,
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],
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"density": 5.728312827997129,
"density_atomic": 0.06966858454541393,
"volume": 143.53671838246453,
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"formula_full": "Sr2 Ca1 W1 O6",
"formula_reduced": "Sr2CaWO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-49203",
"created_at": "2022-09-04T14:37:18.117595Z",
"updated_at": "2022-09-04T14:37:18.117621Z",
"structure_string": "Sr4 Ca2 U2 O12\n1.0\n0.000000 5.951673 -0.004149\n6.116528 0.000000 0.000000\n0.000000 -5.912993 -8.476958\nSr Ca U O\n4 2 2 12\ndirect\n0.734224 0.548637 0.247493 Sr\n0.265776 0.048636 0.252508 Sr\n0.734224 0.951364 0.747493 Sr\n0.265776 0.451364 0.752508 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.247501 0.719367 0.560946 O\n0.752500 0.219366 0.939055 O\n0.666236 0.688869 0.950414 O\n0.333765 0.188869 0.549587 O\n0.333765 0.311131 0.049587 O\n0.130662 0.042755 0.734952 O\n0.869338 0.957246 0.265049 O\n0.130662 0.457245 0.234952 O\n0.247501 0.780634 0.060946 O\n0.869338 0.542755 0.765049 O\n0.666235 0.811131 0.450414 O\n0.752499 0.280634 0.439055 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.909187103441815,
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"volume": 308.7416293517051,
"volume_molar": 9.296427752138579,
"formula_full": "Sr4 Ca2 U2 O12",
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"spacegroup": 14
},
{
"id": "jvasp-99260",
"created_at": "2022-09-04T14:37:46.245867Z",
"updated_at": "2022-09-04T14:37:46.245893Z",
"structure_string": "Sr2 Ca1 Tl1 Cu2 O7\n1.0\n3.773558 0.000000 0.000000\n0.000000 3.773558 0.000000\n0.000000 -0.000000 12.204720\nSr Ca Tl Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.210049 Sr\n0.500000 0.500000 0.789951 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.359453 Cu\n0.000000 0.000000 0.640547 Cu\n0.500000 0.000000 0.627646 O\n0.000000 0.500000 0.627646 O\n0.500000 0.000000 0.372354 O\n0.000000 0.500000 0.372354 O\n0.000000 0.000000 0.826991 O\n0.000000 0.000000 0.173009 O\n0.500000 0.500000 0.000000 O\n",
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],
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"density": 6.294563556965088,
"density_atomic": 0.07480204531113636,
"volume": 173.7920393209434,
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"formula_full": "Sr2 Ca1 Tl1 Cu2 O7",
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},
{
"id": "jvasp-110087",
"created_at": "2022-09-04T14:38:27.188774Z",
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"structure_string": "Sr2 Ca1 Os1 O6\n1.0\n5.063115 -0.000000 2.923191\n1.687705 4.773551 2.923191\n-0.000000 -0.000000 5.846382\nSr Ca Os O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.750000 0.749999 Sr\n0.500001 0.500000 0.499999 Ca\n0.000000 0.000000 0.000000 Os\n0.767044 0.232956 0.232956 O\n0.232957 0.767043 0.767043 O\n0.232957 0.767043 0.232956 O\n0.767044 0.232956 0.767043 O\n0.232957 0.232956 0.767043 O\n0.767045 0.767043 0.232955 O\n",
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"formula_full": "Sr2 Ca1 Os1 O6",
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}