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{
"id": "jvasp-118774",
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"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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{
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"created_at": "2022-09-04T14:38:28.892086Z",
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"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",
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"formula_full": "Sr1 Ti1 N2",
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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",
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"formula_full": "Sr2 Ti2 N4",
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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,
"density_atomic": 0.01444262425987646,
"volume": 207.7184828753318,
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"formula_full": "Sr1 Ti1 N1",
"formula_reduced": "SrTiN",
"formula_anonymous": "ABC",
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"spacegroup": 6
},
{
"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_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-67014",
"created_at": "2022-09-04T14:35:47.671087Z",
"updated_at": "2022-09-04T14:35:47.671110Z",
"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",
"nsites": 4,
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"elements": [
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],
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"density": 3.708003341765612,
"density_atomic": 0.05818492517695229,
"volume": 68.746328844373,
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"formula_full": "Sr1 Ti1 Be2",
"formula_reduced": "SrTiBe2",
"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-71347",
"created_at": "2022-09-04T14:36:17.404256Z",
"updated_at": "2022-09-04T14:36:17.404285Z",
"structure_string": "Sr1 Ti1 Be1\n1.0\n1.717060 -2.974034 0.000000\n1.717060 2.974034 -0.000000\n0.000000 -0.000000 6.745357\nSr Ti Be\n1 1 1\ndirect\n0.666667 0.333333 0.302981 Sr\n0.333333 0.666667 0.739569 Ti\n0.000000 0.000000 0.957450 Be\n",
"nsites": 3,
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"elements": [
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"density": 3.4829573005774894,
"density_atomic": 0.04354666685738553,
"volume": 68.89161023104111,
"volume_molar": 13.82916579981286,
"formula_full": "Sr1 Ti1 Be1",
"formula_reduced": "SrTiBe",
"formula_anonymous": "ABC",
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"spacegroup": 156
},
{
"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",
"nsites": 6,
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"density": 2.953775478293568,
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"volume": 229.00719462943226,
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"formula_full": "Sr4 Ti1 Be1",
"formula_reduced": "Sr4TiBe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.8266016122222223,
"spacegroup": 216
},
{
"id": "jvasp-67925",
"created_at": "2022-09-04T14:36:09.586461Z",
"updated_at": "2022-09-04T14:36:09.586486Z",
"structure_string": "Sr1 Ti2 Be1\n1.0\n3.251002 -0.000000 -0.000000\n0.000000 3.251002 -0.000000\n-0.000000 0.000000 7.773277\nSr Ti Be\n1 2 1\ndirect\n0.500000 0.500000 0.712012 Sr\n0.000000 0.000000 0.082293 Ti\n0.500000 0.500000 0.285089 Ti\n0.000000 0.000000 0.420606 Be\n",
"nsites": 4,
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"formula_full": "Sr1 Ti2 Be1",
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"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"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",
"nsites": 4,
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"elements": [
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"formula_full": "Sr2 Ti1 Be1",
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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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},
{
"id": "jvasp-110390",
"created_at": "2022-09-04T14:38:39.600361Z",
"updated_at": "2022-09-04T14:38:39.600373Z",
"structure_string": "Sr1 Th1 F6\n1.0\n4.166392 0.000000 -0.000000\n-2.083196 3.608201 0.000000\n-0.000000 -0.000000 7.441212\nSr Th F\n1 1 6\ndirect\n0.666666 0.333333 0.000000 Sr\n0.333332 0.666667 0.500000 Th\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.666666 0.333333 0.345188 F\n0.333332 0.666667 0.798453 F\n0.333332 0.666667 0.201547 F\n0.666666 0.333333 0.654811 F\n",
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"formula_full": "Sr1 Th1 F6",
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"spacegroup": 187
}
]
}