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"updated_at": "2022-09-04T14:38:08.219304Z",
"structure_string": "Sr2 Ti2 O6\n1.0\n4.803531 0.000000 -2.772782\n-1.600556 4.529032 -2.772782\n0.008685 0.012282 5.562225\nSr Ti O\n2 2 6\ndirect\n0.750000 0.250000 0.500001 Sr\n0.250000 0.749999 0.500000 Sr\n0.499999 0.500000 -0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.772962 0.272962 0.000000 O\n0.727036 0.772962 -0.000000 O\n0.272962 0.227037 -0.000000 O\n0.227037 0.727037 -0.000000 O\n0.250000 0.250000 0.500001 O\n0.749999 0.749999 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:36:48.261041Z",
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"structure_string": "Sr2 Ti2 O6\n1.0\n4.803531 0.000000 -2.772782\n-1.600556 4.529032 -2.772782\n0.008685 0.012282 5.562225\nSr Ti O\n2 2 6\ndirect\n0.750000 0.250000 0.500001 Sr\n0.250000 0.749999 0.500000 Sr\n0.499999 0.500000 -0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.772962 0.272962 0.000000 O\n0.727036 0.772962 -0.000000 O\n0.272962 0.227037 -0.000000 O\n0.227037 0.727037 -0.000000 O\n0.250000 0.250000 0.500001 O\n0.749999 0.749999 0.500000 O\n",
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"formula_full": "Sr2 Ti2 O6",
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{
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"created_at": "2022-09-04T14:36:58.171454Z",
"updated_at": "2022-09-04T14:36:58.171492Z",
"structure_string": "Sr2 Ti2 N4\n1.0\n3.896063 0.000000 0.000000\n0.000000 3.896063 0.000000\n0.000000 0.000000 7.716341\nSr Ti N\n2 2 4\ndirect\n0.500000 0.000000 0.162484 Sr\n0.000000 0.500000 0.837516 Sr\n0.000000 0.500000 0.413374 Ti\n0.500000 0.000000 0.586626 Ti\n0.500000 0.000000 0.825051 N\n0.000000 0.500000 0.174948 N\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 8,
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"elements": [
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"density": 4.63590533549905,
"density_atomic": 0.06830093257278441,
"volume": 117.12870818381369,
"volume_molar": 8.817069596498625,
"formula_full": "Sr2 Ti2 N4",
"formula_reduced": "SrTiN2",
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"energy_above_hull": 2.992292785833333,
"spacegroup": 129
},
{
"id": "jvasp-90402",
"created_at": "2022-09-04T14:35:47.230071Z",
"updated_at": "2022-09-04T14:35:47.230096Z",
"structure_string": "Sr2 Ti2 Bi2 O1 F2\n1.0\n4.122653 -0.000000 0.000000\n-0.000000 4.122653 0.000000\n-2.061327 -2.061327 10.847176\nSr Ti Bi O F\n2 2 2 1 2\ndirect\n0.314797 0.314797 0.629596 Sr\n0.685202 0.685202 0.370405 Sr\n-0.000000 0.500000 -0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.901766 0.901766 0.803535 Bi\n0.098233 0.098233 0.196465 Bi\n0.500000 0.500000 -0.000000 O\n0.749999 0.250000 0.500000 F\n0.250000 0.749999 0.500000 F\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Bi-F-O-Sr-Ti",
"density": 6.691559291209207,
"density_atomic": 0.04881713168530675,
"volume": 184.36150771858786,
"volume_molar": 12.33612166896847,
"formula_full": "Sr2 Ti2 Bi2 O1 F2",
"formula_reduced": "Sr2Ti2Bi2OF2",
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"spacegroup": 139
},
{
"id": "jvasp-89957",
"created_at": "2022-09-04T14:35:41.981329Z",
"updated_at": "2022-09-04T14:35:41.981359Z",
"structure_string": "Sr2 Ti2 As2 O1 F2\n1.0\n4.053854 -0.000000 0.000000\n-0.000000 4.053854 0.000000\n-2.026928 -2.026928 9.748717\nSr Ti As O F\n2 2 2 1 2\ndirect\n0.323408 0.323408 0.646817 Sr\n0.676591 0.676591 0.353183 Sr\n-0.000000 0.499999 -0.000000 Ti\n0.499999 -0.000000 -0.000000 Ti\n0.907258 0.907258 0.814520 As\n0.092740 0.092740 0.185480 As\n0.499999 0.499999 -0.000000 O\n0.749999 0.250000 0.500000 F\n0.250000 0.749999 0.500000 F\n",
"nsites": 9,
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"elements": [
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"chemical_system": "As-F-O-Sr-Ti",
"density": 4.921396998824074,
"density_atomic": 0.056177038318987835,
"volume": 160.20780499135,
"volume_molar": 10.719932805650448,
"formula_full": "Sr2 Ti2 As2 O1 F2",
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{
"id": "jvasp-105402",
"created_at": "2022-09-04T14:37:02.911053Z",
"updated_at": "2022-09-04T14:37:02.911072Z",
"structure_string": "Sr2 Ti1 Ru1 O6\n1.0\n3.920380 -0.000000 0.000000\n0.000000 3.920380 0.000000\n-0.000000 -0.000000 7.917470\nSr Ti Ru O\n2 1 1 6\ndirect\n0.500000 0.500000 0.745704 Sr\n0.500000 0.500000 0.254296 Sr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.745954 O\n0.000000 0.000000 0.254046 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n",
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"density": 5.733699077352763,
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"volume": 121.68659987790669,
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"formula_full": "Sr2 Ti1 Ru1 O6",
"formula_reduced": "Sr2TiRuO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 123
},
{
"id": "jvasp-86515",
"created_at": "2022-09-04T14:35:48.459538Z",
"updated_at": "2022-09-04T14:35:48.459556Z",
"structure_string": "Sr2 Ti1 O4\n1.0\n3.749093 0.000000 -1.104393\n-0.325328 3.734951 -1.104393\n-0.003652 -0.003984 6.903337\nSr Ti O\n2 1 4\ndirect\n0.645343 0.645344 0.290687 Sr\n0.354656 0.354657 0.709314 Sr\n0.000000 0.000000 0.000000 Ti\n0.841439 0.841440 0.682879 O\n0.158561 0.158561 0.317122 O\n-0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
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"formula_full": "Sr2 Ti1 O4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 139
},
{
"id": "jvasp-113733",
"created_at": "2022-09-04T14:38:49.005134Z",
"updated_at": "2022-09-04T14:38:49.005162Z",
"structure_string": "Sr2 Ti1 O3\n1.0\n-1.749532 1.749532 7.304449\n1.749532 -1.749532 7.304449\n1.749532 1.749532 -7.304449\nSr Ti O\n2 1 3\ndirect\n0.660929 0.660929 0.000000 Sr\n0.339072 0.339072 0.000000 Sr\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 O\n0.149274 0.149274 0.000000 O\n0.850727 0.850727 0.000000 O\n",
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"volume": 89.43164789955055,
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"formula_full": "Sr2 Ti1 O3",
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"spacegroup": 139
},
{
"id": "jvasp-118774",
"created_at": "2022-09-04T14:38:53.626752Z",
"updated_at": "2022-09-04T14:38:53.626780Z",
"structure_string": "Sr2 Ti1 N2\n1.0\n-1.877723 1.877723 6.935076\n1.877723 -1.877723 6.935076\n1.877723 1.877723 -6.935076\nSr Ti N\n2 1 2\ndirect\n0.660139 0.660139 0.000000 Sr\n0.339861 0.339861 0.000000 Sr\n0.000000 0.000000 0.000000 Ti\n0.861853 0.861853 0.000000 N\n0.138148 0.138148 0.000000 N\n",
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"formula_full": "Sr2 Ti1 N2",
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},
{
"id": "jvasp-68867",
"created_at": "2022-09-04T14:36:12.534716Z",
"updated_at": "2022-09-04T14:36:12.534732Z",
"structure_string": "Sr2 Ti1 Be2\n1.0\n-2.967160 2.967160 3.767261\n2.967160 -2.967160 3.767261\n2.967160 2.967160 -3.767261\nSr Ti Be\n2 1 2\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Ti\n0.637143 0.637143 0.000000 Be\n0.362857 0.362857 0.000000 Be\n",
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"volume": 132.66844301581887,
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"formula_full": "Sr2 Ti1 Be2",
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"spacegroup": 139
},
{
"id": "jvasp-75013",
"created_at": "2022-09-04T14:36:09.725962Z",
"updated_at": "2022-09-04T14:36:09.725986Z",
"structure_string": "Sr2 Ti1 Be1\n1.0\n-2.467498 2.467498 4.517713\n2.467498 -2.467498 4.517713\n2.467498 2.467498 -4.517713\nSr Ti Be\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.250000 0.750000 0.500000 Ti\n0.750000 0.250000 0.500000 Be\n",
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},
{
"id": "jvasp-5611",
"created_at": "2022-09-04T14:37:39.785551Z",
"updated_at": "2022-09-04T14:37:39.785574Z",
"structure_string": "Sr2 Th2 Br12\n1.0\n4.407422 0.000000 0.000000\n0.000000 9.247773 0.000000\n0.000000 0.000000 11.788183\nSr Th Br\n2 2 12\ndirect\n0.500000 0.750000 0.738125 Sr\n0.500000 0.250000 0.261875 Sr\n0.000000 0.750000 0.265885 Th\n0.000000 0.250000 0.734114 Th\n0.500000 0.567022 0.363913 Br\n0.500000 0.432978 0.636087 Br\n0.500000 0.067022 0.636087 Br\n0.500000 0.932978 0.363913 Br\n0.500000 0.750000 0.091317 Br\n0.500000 0.250000 0.908683 Br\n0.000000 0.750000 0.547992 Br\n0.000000 0.250000 0.452007 Br\n0.000000 0.549050 0.848381 Br\n0.000000 0.450950 0.151619 Br\n0.000000 0.049050 0.151619 Br\n0.000000 0.950950 0.848381 Br\n",
"nsites": 16,
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],
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"volume": 480.47264322956175,
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"formula_full": "Sr2 Th2 Br12",
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"spacegroup": 51
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}