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{
"id": "jvasp-15396",
"created_at": "2022-09-04T14:36:11.484170Z",
"updated_at": "2022-09-04T14:36:11.484195Z",
"structure_string": "Sr1 Fe2 As2\n1.0\n3.785058 -0.000000 -1.140914\n-0.343900 3.769403 -1.140914\n-0.114876 -0.125834 6.467940\nSr Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500001 Fe\n0.250000 0.750000 0.500001 Fe\n0.646205 0.646205 0.292411 As\n0.353795 0.353795 0.707590 As\n",
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"volume": 91.19393653132285,
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{
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"structure_string": "Sr1 Fe2 As2\n1.0\n3.785058 -0.000000 -1.140914\n-0.343900 3.769403 -1.140914\n-0.114877 -0.125835 6.467938\nSr Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500001 Fe\n0.250000 0.750000 0.500001 Fe\n0.646205 0.646205 0.292411 As\n0.353795 0.353796 0.707591 As\n",
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"volume": 91.19389898515425,
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"formula_full": "Sr1 Fe2 As2",
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{
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"structure_string": "Sr1 Fe2 N2\n1.0\n3.374859 -0.000159 0.000303\n-1.687337 2.922162 -0.000064\n-0.000536 -0.000118 6.171253\nSr Fe N\n1 2 2\ndirect\n-0.000001 -0.000000 0.499999 Sr\n0.666695 0.333314 0.112452 Fe\n0.333304 0.666686 0.887545 Fe\n0.666679 0.333332 0.802081 N\n0.333319 0.666667 0.197921 N\n",
"nsites": 5,
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"elements": [
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"density": 6.202571489942925,
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"volume": 60.85853054082443,
"volume_molar": 7.329972747272074,
"formula_full": "Sr1 Fe2 N2",
"formula_reduced": "Sr(FeN)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-15185",
"created_at": "2022-09-04T14:36:08.632907Z",
"updated_at": "2022-09-04T14:36:08.632929Z",
"structure_string": "Sr1 Fe2 P2\n1.0\n3.642063 -0.000000 -1.139470\n-0.356499 3.624573 -1.139470\n-0.030593 -0.033749 6.292471\nSr Fe P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.749999 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.653177 0.653177 0.306354 P\n0.346823 0.346822 0.693645 P\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Fe-P-Sr",
"density": 5.24033920624069,
"density_atomic": 0.06039646219152314,
"volume": 82.78630599495226,
"volume_molar": 9.971015754040687,
"formula_full": "Sr1 Fe2 P2",
"formula_reduced": "Sr(FeP)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-57369",
"created_at": "2022-09-04T14:37:44.688597Z",
"updated_at": "2022-09-04T14:37:44.688623Z",
"structure_string": "Sr1 Fe2 P4 O14\n1.0\n4.828613 0.035114 -0.018940\n-2.143114 -6.863304 -0.012825\n-0.327079 0.031678 -7.866658\nSr Fe P O\n1 2 4 14\ndirect\n0.500000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.116399 0.229210 0.702165 P\n0.456966 0.378506 0.245126 P\n0.883601 0.770789 0.297835 P\n0.543034 0.621494 0.754875 P\n0.317066 0.446309 0.651996 O\n0.595302 0.808467 0.653511 O\n0.682933 0.553691 0.348005 O\n0.313007 0.096359 0.709798 O\n0.605064 0.353451 0.079302 O\n0.879827 0.183360 0.564135 O\n0.177300 0.429741 0.209751 O\n0.997297 0.762237 0.116763 O\n0.120173 0.816639 0.435866 O\n0.404698 0.191532 0.346490 O\n0.686993 0.903641 0.290202 O\n0.002703 0.237762 0.883238 O\n0.394936 0.646549 0.920699 O\n0.822700 0.570259 0.790250 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-O-P-Sr",
"density": 3.4926676962403813,
"density_atomic": 0.08072053587225125,
"volume": 260.1568457527922,
"volume_molar": 7.460481641909157,
"formula_full": "Sr1 Fe2 P4 O14",
"formula_reduced": "SrFe2(P2O7)2",
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"spacegroup": 2
},
{
"id": "jvasp-57296",
"created_at": "2022-09-04T14:36:59.711647Z",
"updated_at": "2022-09-04T14:36:59.711665Z",
"structure_string": "Sr1 Fe2 Se4 O12\n1.0\n0.000000 7.031624 -0.005857\n5.358880 0.000000 0.000000\n0.000000 -0.222410 -7.061623\nSr Fe Se O\n1 2 4 12\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.089563 0.500000 0.728554 Se\n0.707324 0.000000 0.910087 Se\n0.292676 0.000000 0.089913 Se\n0.910437 0.500000 0.271446 Se\n0.187617 0.263599 0.592676 O\n0.105899 0.000000 0.236649 O\n0.187617 0.736401 0.592676 O\n0.812382 0.263599 0.407324 O\n0.231226 0.500000 0.933239 O\n0.812382 0.736401 0.407324 O\n0.436793 0.247577 0.183541 O\n0.563207 0.752423 0.816459 O\n0.768773 0.500000 0.066761 O\n0.436793 0.752423 0.183541 O\n0.894100 0.000000 0.763351 O\n0.563207 0.247577 0.816459 O\n",
"nsites": 19,
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"elements": [
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"Se",
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],
"chemical_system": "Fe-O-Se-Sr",
"density": 4.412763253905558,
"density_atomic": 0.07140161051352138,
"volume": 266.1004403591422,
"volume_molar": 8.434180569161786,
"formula_full": "Sr1 Fe2 Se4 O12",
"formula_reduced": "SrFe2(SeO3)4",
"formula_anonymous": "AB2C4D12",
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"spacegroup": 10
},
{
"id": "jvasp-112346",
"created_at": "2022-09-04T14:38:26.492531Z",
"updated_at": "2022-09-04T14:38:26.492542Z",
"structure_string": "Sr1 Fe3 Bi2 O9\n1.0\n5.443975 -0.000000 0.000000\n-2.721986 4.714621 0.000000\n-0.000000 -0.000000 6.657396\nSr Fe Bi O\n1 3 2 9\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.349895 Fe\n0.333333 0.666666 0.650105 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.871997 Bi\n0.333333 0.666666 0.128004 Bi\n0.829574 0.170427 0.154974 O\n0.500000 0.500000 0.500000 O\n0.170426 0.829573 0.845026 O\n-0.000000 0.500000 0.500000 O\n0.659145 0.829573 0.845026 O\n0.340855 0.170427 0.154974 O\n0.829573 0.659145 0.154974 O\n0.500000 0.000000 0.500000 O\n0.170427 0.340855 0.845026 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-O-Sr",
"density": 7.940768524327159,
"density_atomic": 0.08778573705450576,
"volume": 170.87058220729602,
"volume_molar": 6.860044651969921,
"formula_full": "Sr1 Fe3 Bi2 O9",
"formula_reduced": "SrFe3Bi2O9",
"formula_anonymous": "AB2C3D9",
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"spacegroup": 164
},
{
"id": "jvasp-8719",
"created_at": "2022-09-04T14:37:07.844939Z",
"updated_at": "2022-09-04T14:37:07.844957Z",
"structure_string": "Sr1 Ga1 Cu2\n1.0\n3.971268 -0.009359 4.267457\n1.672250 3.602033 4.267457\n-0.014702 -0.009359 5.829403\nSr Ga Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500001 0.499999 0.500000 Ga\n0.192454 0.192453 0.192453 Cu\n0.807548 0.807546 0.807547 Cu\n",
"nsites": 4,
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"elements": [
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"Ga",
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],
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"density": 5.636414969782485,
"density_atomic": 0.047734328534155566,
"volume": 83.79713558006502,
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"formula_full": "Sr1 Ga1 Cu2",
"formula_reduced": "SrGaCu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-100344",
"created_at": "2022-09-04T14:36:56.156694Z",
"updated_at": "2022-09-04T14:36:56.156722Z",
"structure_string": "Sr1 Ga1 Ge1\n1.0\n4.324766 0.000000 -0.000000\n-2.162384 3.745356 -0.000000\n0.000000 -0.000000 4.648167\nSr Ga Ge\n1 1 1\ndirect\n0.333334 0.666668 0.000000 Sr\n0.666668 0.333333 0.500000 Ga\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 3,
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"elements": [
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"volume": 75.2900249872069,
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},
{
"id": "jvasp-37304",
"created_at": "2022-09-04T14:38:02.722032Z",
"updated_at": "2022-09-04T14:38:02.722050Z",
"structure_string": "Sr1 Ga1 Ge1 H1\n1.0\n2.121122 -3.673891 -0.000000\n2.121122 3.673891 0.000000\n0.000000 0.000000 4.986932\nSr Ga Ge H\n1 1 1 1\ndirect\n0.000000 0.000000 0.999448 Sr\n0.666666 0.333333 0.558483 Ga\n0.333333 0.666666 0.434632 Ge\n0.666666 0.333333 0.913038 H\n",
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],
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"volume": 77.72403839349226,
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"formula_full": "Sr1 Ga1 Ge1 H1",
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"formula_anonymous": "ABCD",
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},
{
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"created_at": "2022-09-04T14:38:54.281178Z",
"updated_at": "2022-09-04T14:38:54.281208Z",
"structure_string": "Sr1 Ga1 H2\n1.0\n2.012717 1.162042 4.516645\n-2.012717 1.162042 4.516645\n0.000000 -2.324085 4.516645\nSr Ga H\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500001 0.500001 0.499999 Ga\n0.238567 0.238567 0.238566 H\n0.761434 0.761434 0.761432 H\n",
"nsites": 4,
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"volume": 63.382865877326296,
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"formula_full": "Sr1 Ga1 H2",
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"spacegroup": 166
},
{
"id": "jvasp-113626",
"created_at": "2022-09-04T14:38:48.380346Z",
"updated_at": "2022-09-04T14:38:48.380371Z",
"structure_string": "Sr1 Ga1 N1\n1.0\n4.890242 0.000000 0.000000\n0.000000 4.890242 0.000000\n0.000000 0.000000 7.151925\nSr Ga N\n1 1 1\ndirect\n0.000000 0.000000 0.707878 Sr\n0.000000 0.000000 0.256089 Ga\n0.000000 0.000000 0.011576 N\n",
"nsites": 3,
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],
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"formula_full": "Sr1 Ga1 N1",
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}