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{
"id": "jvasp-15185",
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"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",
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{
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"structure_string": "Sr1 Fe1 O3\n1.0\n3.790914 -0.000000 0.000000\n0.000000 3.790914 0.000000\n-0.000000 -0.000000 3.790914\nSr Fe O\n1 1 3\ndirect\n0.499998 0.499998 0.499998 Sr\n0.000000 0.000000 0.000000 Fe\n0.499998 0.000000 0.000000 O\n0.000000 0.499998 0.000000 O\n0.000000 0.000000 0.499998 O\n",
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{
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"created_at": "2022-09-04T14:36:38.273201Z",
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"structure_string": "Sr1 Fe1 O3\n1.0\n3.830283 0.000000 0.000000\n-0.000000 3.830283 0.000000\n0.000000 -0.000000 3.830283\nSr Fe O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Sr1 Fe1 O3",
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"spacegroup": 221
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{
"id": "jvasp-93230",
"created_at": "2022-09-04T14:35:52.119379Z",
"updated_at": "2022-09-04T14:35:52.119412Z",
"structure_string": "Sr1 Fe1 O3\n1.0\n3.830290 -0.000000 -0.000000\n0.000000 3.830290 -0.000000\n0.000000 0.000000 3.830290\nSr Fe O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
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"density": 5.657693818347706,
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"volume": 56.1946499093334,
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"formula_full": "Sr1 Fe1 O3",
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"spacegroup": 221
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{
"id": "jvasp-100345",
"created_at": "2022-09-04T14:36:36.690180Z",
"updated_at": "2022-09-04T14:36:36.690200Z",
"structure_string": "Sr2 Fe2 O4 F2\n1.0\n4.663987 -0.010455 2.720233\n-1.435827 4.437487 2.720233\n-0.120850 -0.165732 5.685598\nSr Fe O F\n2 2 4 2\ndirect\n0.258695 0.258695 0.500081 Sr\n0.741305 0.741305 0.499918 Sr\n0.500000 -0.000001 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.710801 0.710801 0.078245 O\n0.289199 0.289199 0.921754 O\n0.249911 0.750089 -0.000001 O\n0.750088 0.249911 -0.000000 O\n0.795028 0.204972 0.500000 F\n0.204972 0.795028 0.499999 F\n",
"nsites": 10,
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"elements": [
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"density": 5.302413599065084,
"density_atomic": 0.0821030527960796,
"volume": 121.79815073182634,
"volume_molar": 7.334856080147553,
"formula_full": "Sr2 Fe2 O4 F2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 69
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{
"id": "jvasp-8626",
"created_at": "2022-09-04T14:37:04.728068Z",
"updated_at": "2022-09-04T14:37:04.728093Z",
"structure_string": "Sr1 Fe1 O2\n1.0\n3.901874 0.000000 0.000000\n0.000000 3.901874 0.000000\n0.000000 0.000000 3.493647\nSr Fe O\n1 1 2\ndirect\n0.499999 0.499999 0.500000 Sr\n0.000000 0.000000 0.000000 Fe\n0.499999 0.000000 0.000000 O\n0.000000 0.499999 0.000000 O\n",
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"formula_full": "Sr1 Fe1 O2",
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{
"id": "jvasp-104784",
"created_at": "2022-09-04T14:36:48.323771Z",
"updated_at": "2022-09-04T14:36:48.323797Z",
"structure_string": "Sr2 Fe2 O4\n1.0\n5.189877 -0.000000 0.663824\n-2.653972 3.888542 2.283500\n-0.118067 0.000000 5.230827\nSr Fe O\n2 2 4\ndirect\n0.750000 0.500000 0.750000 Sr\n0.250000 0.500000 0.250000 Sr\n0.500001 -0.000000 0.500001 Fe\n-0.000000 0.000001 0.000000 Fe\n0.249999 -0.000000 0.249999 O\n0.750001 -0.000000 0.750001 O\n0.249998 0.499998 0.750002 O\n0.750002 0.500000 0.249998 O\n",
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"density": 5.504278311710385,
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"volume": 105.86837299059145,
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"formula_full": "Sr2 Fe2 O4",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
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{
"id": "jvasp-107374",
"created_at": "2022-09-04T14:37:00.291864Z",
"updated_at": "2022-09-04T14:37:00.291890Z",
"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,
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"formula_full": "Sr1 Fe2 N2",
"formula_reduced": "Sr(FeN)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.4678287619999995,
"spacegroup": 164
},
{
"id": "jvasp-52782",
"created_at": "2022-09-04T14:37:36.956563Z",
"updated_at": "2022-09-04T14:37:36.956583Z",
"structure_string": "Sr1 Fe1 Mo1 O5\n1.0\n4.621724 0.145252 -0.174955\n-0.125061 4.600731 0.007000\n-2.210961 -2.245343 5.266206\nSr Fe Mo O\n1 1 1 5\ndirect\n0.304973 0.244559 0.497969 Sr\n0.927758 0.932065 0.870196 Fe\n0.550591 0.563002 0.117125 Mo\n0.869344 0.859200 0.144670 O\n0.671541 0.243906 0.906100 O\n0.682505 0.765063 0.488240 O\n0.213836 0.638539 0.857359 O\n0.276548 0.250766 0.112538 O\n",
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"elements": [
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"density": 4.807896788855584,
"density_atomic": 0.0725201000170222,
"volume": 110.31424388717349,
"volume_molar": 8.304098806519104,
"formula_full": "Sr1 Fe1 Mo1 O5",
"formula_reduced": "SrFeMoO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 1
},
{
"id": "jvasp-62999",
"created_at": "2022-09-04T14:35:59.829289Z",
"updated_at": "2022-09-04T14:35:59.829316Z",
"structure_string": "Sr2 Fe2 As2 F2\n1.0\n3.986668 -0.000000 -0.000000\n0.000000 3.986668 -0.000000\n-0.000000 0.000000 8.754954\nSr Fe As F\n2 2 2 2\ndirect\n0.500000 0.000000 0.166402 Sr\n0.000000 0.500000 0.833598 Sr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.640481 As\n0.000000 0.500000 0.359518 As\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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"density": 5.665762467514856,
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"volume": 139.14705175117098,
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"formula_full": "Sr2 Fe2 As2 F2",
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"spacegroup": 129
},
{
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"created_at": "2022-09-04T14:36:39.086734Z",
"updated_at": "2022-09-04T14:36:39.086748Z",
"structure_string": "Sr2 Fe2 As2 F2\n1.0\n3.985701 0.000000 -0.000000\n0.000000 3.985701 0.000000\n0.000000 -0.000000 8.751672\nSr Fe As F\n2 2 2 2\ndirect\n0.750000 0.750000 0.666446 Sr\n0.250000 0.250000 0.333554 Sr\n0.250000 0.750000 0.000000 Fe\n0.750000 0.250000 0.000000 Fe\n0.750000 0.750000 0.140528 As\n0.250000 0.250000 0.859472 As\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.500000 F\n",
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"formula_full": "Sr2 Fe2 As2 F2",
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{
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"created_at": "2022-09-04T14:36:08.387994Z",
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"structure_string": "Sr2 Fe2 As2 F2\n1.0\n-3.986141 0.000000 0.015027\n-0.014958 0.000000 -3.986508\n0.000000 -8.757915 0.000000\nSr Fe As F\n2 2 2 2\ndirect\n0.750000 0.250000 0.166402 Sr\n0.250000 0.750000 0.833598 Sr\n0.750000 0.750000 0.500010 Fe\n0.250000 0.250000 0.499990 Fe\n0.750000 0.250000 0.640457 As\n0.250000 0.750000 0.359543 As\n0.750000 0.750000 0.000024 F\n0.250000 0.250000 0.999975 F\n",
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"formula_full": "Sr2 Fe2 As2 F2",
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}
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