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{
"id": "jvasp-65043",
"created_at": "2022-09-04T14:36:16.764006Z",
"updated_at": "2022-09-04T14:36:16.764029Z",
"structure_string": "Sr4 Ti1 Be1\n1.0\n-0.000000 4.855937 4.855937\n4.855937 0.000000 4.855937\n4.855937 4.855937 0.000000\nSr Ti Be\n4 1 1\ndirect\n0.125607 0.624798 0.624798 Sr\n0.624798 0.624798 0.624798 Sr\n0.624798 0.125607 0.624798 Sr\n0.624798 0.624798 0.125607 Sr\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Be\n",
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{
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"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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{
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"created_at": "2022-09-04T14:35:47.671087Z",
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"structure_string": "Sr1 Ti1 Be2\n1.0\n2.926461 0.000000 0.000000\n0.000000 2.926461 -0.000000\n0.000000 -0.000000 8.027199\nSr Ti Be\n1 1 2\ndirect\n0.000000 0.000000 0.464235 Sr\n0.500000 0.500000 0.838077 Ti\n0.000000 0.000000 0.038836 Be\n0.500000 0.500000 0.158852 Be\n",
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"elements": [
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"density_atomic": 0.05818492517695229,
"volume": 68.746328844373,
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"formula_full": "Sr1 Ti1 Be2",
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"spacegroup": 99
},
{
"id": "jvasp-118773",
"created_at": "2022-09-04T14:38:28.892086Z",
"updated_at": "2022-09-04T14:38:28.892101Z",
"structure_string": "Sr1 Ti1 N2\n1.0\n3.186153 0.000000 0.000000\n0.000000 3.186153 -0.000000\n0.000000 -0.000000 5.682235\nSr Ti N\n1 1 2\ndirect\n0.500000 0.500000 0.539835 Sr\n0.000000 0.000000 0.074563 Ti\n0.000000 0.000000 0.383835 N\n0.500000 0.500000 0.011767 N\n",
"nsites": 4,
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"elements": [
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"density": 4.706688669762189,
"density_atomic": 0.06934378556284941,
"volume": 57.683611696892704,
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"formula_full": "Sr1 Ti1 N2",
"formula_reduced": "SrTiN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.089387785833334,
"spacegroup": 99
},
{
"id": "jvasp-118771",
"created_at": "2022-09-04T14:38:44.193881Z",
"updated_at": "2022-09-04T14:38:44.193911Z",
"structure_string": "Sr1 Ti1 N1\n1.0\n3.508697 0.000000 0.000000\n-0.000000 3.508697 -0.000000\n-0.000000 -0.000000 7.241379\nSr Ti N\n1 1 1\ndirect\n0.000000 0.000000 0.306882 Sr\n0.000000 0.000000 0.761808 Ti\n0.000000 0.000000 -0.008904 N\n",
"nsites": 3,
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"elements": [
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"density": 2.784575380637648,
"density_atomic": 0.03365179583786917,
"volume": 89.1482883841827,
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"formula_full": "Sr1 Ti1 N1",
"formula_reduced": "SrTiN",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"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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"volume": 97.80797511605654,
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"formula_full": "Sr2 Ti1 N2",
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"spacegroup": 139
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{
"id": "jvasp-118772",
"created_at": "2022-09-04T14:38:47.495159Z",
"updated_at": "2022-09-04T14:38:47.495173Z",
"structure_string": "Sr1 Ti1 N1\n1.0\n6.604132 0.000000 0.000000\n0.000000 6.604132 0.000000\n0.000000 0.000000 4.762595\nSr Ti N\n1 1 1\ndirect\n0.000150 0.337481 0.000000 Sr\n-0.075088 -0.004067 0.000000 Ti\n0.274227 0.000518 0.000000 N\n",
"nsites": 3,
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"elements": [
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"density": 1.1950796367484005,
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"volume": 207.7184828753318,
"volume_molar": 41.696998077629914,
"formula_full": "Sr1 Ti1 N1",
"formula_reduced": "SrTiN",
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"spacegroup": 6
},
{
"id": "jvasp-2979",
"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,
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"formula_full": "Sr2 Ti2 N4",
"formula_reduced": "SrTiN2",
"formula_anonymous": "ABC2",
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"spacegroup": 129
},
{
"id": "jvasp-1237",
"created_at": "2022-09-04T14:36:48.261041Z",
"updated_at": "2022-09-04T14:36:48.261068Z",
"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",
"nsites": 10,
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"density": 5.022188528838611,
"density_atomic": 0.08241625551917874,
"volume": 121.33528679512675,
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"formula_full": "Sr2 Ti2 O6",
"formula_reduced": "SrTiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 140
},
{
"id": "jvasp-9402",
"created_at": "2022-09-04T14:36:54.181549Z",
"updated_at": "2022-09-04T14:36:54.181565Z",
"structure_string": "Sr3 Ti2 O7\n1.0\n3.856649 0.000000 -0.724871\n-0.136242 3.854241 -0.724871\n-0.004713 -0.004883 10.596938\nSr Ti O\n3 2 7\ndirect\n0.315642 0.315641 0.631282 Sr\n0.500000 0.500000 0.000000 Sr\n0.684360 0.684359 0.368718 Sr\n0.097629 0.097629 0.195259 Ti\n0.902372 0.902371 0.804742 Ti\n0.903879 0.403879 0.807756 O\n0.805958 0.805957 0.611915 O\n0.000000 0.000000 0.000000 O\n0.596122 0.096122 0.192245 O\n0.096122 0.596122 0.192245 O\n0.403880 0.903879 0.807756 O\n0.194043 0.194043 0.388086 O\n",
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"density": 4.961780050315835,
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"volume": 157.4904045159639,
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"formula_full": "Sr3 Ti2 O7",
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"formula_anonymous": "A2B3C7",
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},
{
"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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"formula_full": "Sr2 Ti1 O3",
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},
{
"id": "jvasp-269",
"created_at": "2022-09-04T14:38:08.219276Z",
"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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"formula_full": "Sr2 Ti2 O6",
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