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{
"id": "jvasp-87189",
"created_at": "2022-09-04T14:35:45.418599Z",
"updated_at": "2022-09-04T14:35:45.418629Z",
"structure_string": "Sr2 Fe6 P8 O28\n1.0\n6.986202 0.000000 -2.839092\n0.000000 7.688302 0.000000\n0.045940 0.000000 9.679532\nSr Fe P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.819123 0.129500 0.472656 Fe\n0.819123 0.370499 0.972656 Fe\n0.180877 0.870499 0.527344 Fe\n0.000000 0.000000 0.000000 Fe\n0.180877 0.629500 0.027344 Fe\n-0.000000 0.500000 0.500000 Fe\n0.598073 0.058363 0.700044 P\n0.401926 0.558363 0.799956 P\n0.401926 0.941637 0.299956 P\n0.598073 0.441637 0.200044 P\n0.116588 0.293839 0.807095 P\n0.883412 0.706160 0.192905 P\n0.116588 0.206160 0.307095 P\n0.883412 0.793839 0.692904 P\n-0.007571 0.784985 0.861716 O\n0.028682 0.422090 0.884905 O\n0.028682 0.077910 0.384905 O\n0.971317 0.577908 0.115095 O\n0.007571 0.284985 0.638284 O\n0.971317 0.922090 0.615095 O\n0.840508 0.620443 0.610989 O\n0.394553 0.017638 0.688212 O\n0.159492 0.120443 0.889011 O\n0.159492 0.379557 0.389011 O\n0.840508 0.879557 0.110989 O\n0.279423 0.612244 0.637584 O\n0.720577 0.112244 0.862416 O\n0.720577 0.387756 0.362416 O\n0.279423 0.887755 0.137584 O\n0.622422 0.183997 0.587123 O\n0.007571 0.215015 0.138284 O\n0.377577 0.683997 0.912876 O\n0.622422 0.316002 0.087124 O\n0.677442 0.869571 0.675504 O\n0.322557 0.369571 0.824495 O\n0.322557 0.130428 0.324496 O\n0.677442 0.630428 0.175504 O\n0.394553 0.482362 0.188212 O\n0.605447 0.982362 0.311788 O\n0.605447 0.517638 0.811788 O\n0.377578 0.816002 0.412876 O\n-0.007571 0.715014 0.361716 O\n",
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"formula_full": "Sr2 Fe6 P8 O28",
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"formula_anonymous": "AB3C4D14",
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{
"id": "jvasp-97036",
"created_at": "2022-09-04T14:36:52.831164Z",
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"structure_string": "Sr2 Fe4 As4\n1.0\n3.953274 -0.000000 0.000000\n0.000000 3.953274 0.000000\n0.000000 -0.000000 11.674296\nSr Fe As\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.499999 0.499999 0.500000 Sr\n0.499999 0.000000 0.250000 Fe\n0.000000 0.499999 0.750000 Fe\n0.000000 0.499999 0.250000 Fe\n0.499999 0.000000 0.750000 Fe\n0.000000 0.000000 0.646231 As\n0.499999 0.499999 0.146231 As\n0.000000 0.000000 0.353769 As\n0.499999 0.499999 0.853769 As\n",
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"density": 6.355512641580401,
"density_atomic": 0.05480945290317147,
"volume": 182.45027947398768,
"volume_molar": 10.987412646936924,
"formula_full": "Sr2 Fe4 As4",
"formula_reduced": "Sr(FeAs)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.213170162,
"spacegroup": 139
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{
"id": "jvasp-24907",
"created_at": "2022-09-04T14:37:05.774166Z",
"updated_at": "2022-09-04T14:37:05.774186Z",
"structure_string": "Sr2 Fe2 Se2 O1 F2\n1.0\n3.979795 0.000000 -0.835621\n-0.175456 3.975920 -0.835638\n-0.016158 -0.017006 9.818088\nSr Fe Se O F\n2 2 2 1 2\ndirect\n0.673661 0.673654 0.347322 Sr\n0.326339 0.326346 0.652677 Sr\n0.500002 0.000002 0.000003 Fe\n0.999999 0.499999 0.999998 Fe\n0.903567 0.903573 0.807133 Se\n0.096433 0.096426 0.192867 Se\n0.500000 0.500000 -0.000000 O\n0.750000 0.249998 0.500000 F\n0.249999 0.750001 0.500000 F\n",
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"elements": [
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"chemical_system": "F-Fe-O-Se-Sr",
"density": 5.335876497455689,
"density_atomic": 0.05797389866866732,
"volume": 155.2422763809079,
"volume_molar": 10.387676002985009,
"formula_full": "Sr2 Fe2 Se2 O1 F2",
"formula_reduced": "Sr2Fe2Se2OF2",
"formula_anonymous": "AB2C2D2E2",
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"spacegroup": 139
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{
"id": "jvasp-103541",
"created_at": "2022-09-04T14:36:36.280636Z",
"updated_at": "2022-09-04T14:36:36.280664Z",
"structure_string": "Sr2 Fe2 Se2 O1 F2\n1.0\n3.975639 -0.000000 -0.854862\n-0.183794 3.971410 -0.854754\n0.031347 0.032396 9.817790\nSr Fe Se O F\n2 2 2 1 2\ndirect\n0.673659 0.673651 0.347317 Sr\n0.326343 0.326350 0.652683 Sr\n1.000001 0.500001 0.999999 Fe\n0.500001 0.000002 0.000003 Fe\n0.903574 0.903580 0.807144 Se\n0.096429 0.096421 0.192857 Se\n0.500001 0.500000 0.000000 O\n0.750001 0.249998 0.500001 F\n0.250001 0.750002 0.500000 F\n",
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"elements": [
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"density": 5.336173636143642,
"density_atomic": 0.05797712705826631,
"volume": 155.23363189340355,
"volume_molar": 10.387097577201128,
"formula_full": "Sr2 Fe2 Se2 O1 F2",
"formula_reduced": "Sr2Fe2Se2OF2",
"formula_anonymous": "AB2C2D2E2",
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"spacegroup": 139
},
{
"id": "jvasp-57242",
"created_at": "2022-09-04T14:37:01.198538Z",
"updated_at": "2022-09-04T14:37:01.198551Z",
"structure_string": "Sr2 Fe2 S2 O1 F2\n1.0\n3.913327 0.002640 -0.845915\n-0.184988 3.909489 -0.843674\n-0.002229 -0.007790 9.464313\nSr Fe S O F\n2 2 2 1 2\ndirect\n0.330519 0.330511 0.661028 Sr\n0.669483 0.669481 0.338978 Sr\n0.000020 0.500017 0.999999 Fe\n0.499948 0.000005 0.999998 Fe\n0.093060 0.093057 0.186123 S\n0.906955 0.906943 0.813874 S\n0.500016 0.500002 -0.000006 O\n0.750000 0.249991 0.500001 F\n0.249996 0.749995 0.500004 F\n",
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"elements": [
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"density": 4.646203176144916,
"density_atomic": 0.062169348807627055,
"volume": 144.76587213176444,
"volume_molar": 9.686671769129408,
"formula_full": "Sr2 Fe2 S2 O1 F2",
"formula_reduced": "Sr2Fe2S2OF2",
"formula_anonymous": "AB2C2D2E2",
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"spacegroup": 139
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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",
"formula_reduced": "SrFeO2F",
"formula_anonymous": "ABCD2",
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"spacegroup": 69
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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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"formula_full": "Sr2 Fe2 O4",
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"formula_anonymous": "ABC2",
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},
{
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"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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"volume": 139.14705175117098,
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"formula_full": "Sr2 Fe2 As2 F2",
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"created_at": "2022-09-04T14:36:03.471421Z",
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"structure_string": "Sr2 Fe2 As2 F2\n1.0\n3.986488 0.000000 0.000000\n0.000000 3.986488 0.000000\n-0.000000 0.000000 8.757139\nSr Fe As F\n2 2 2 2\ndirect\n0.500000 0.000000 0.166396 Sr\n0.000000 0.500000 0.833605 Sr\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.640464 As\n0.000000 0.500000 0.359536 As\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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"formula_full": "Sr2 Fe2 As2 F2",
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"spacegroup": 129
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{
"id": "jvasp-90660",
"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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"created_at": "2022-09-04T14:36:39.086734Z",
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"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": "2022-09-04T14:37:16.449025Z",
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"structure_string": "Sr2 Fe1 W1 O6\n1.0\n5.513573 0.002492 0.005825\n2.753154 4.775366 0.011871\n2.752852 1.582761 4.507449\nSr Fe W O\n2 1 1 6\ndirect\n0.750002 0.750004 0.750000 Sr\n0.249996 0.249997 0.249999 Sr\n0.499999 0.500000 0.499999 Fe\n0.000000 0.000000 0.000000 W\n0.750091 0.249922 0.750347 O\n0.249907 0.750079 0.249652 O\n0.757578 0.742866 0.242413 O\n0.242421 0.257134 0.757586 O\n0.257000 0.757710 0.742731 O\n0.742998 0.242290 0.257268 O\n",
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],
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"density_atomic": 0.08439354250735753,
"volume": 118.49247825007686,
"volume_molar": 7.135783830232013,
"formula_full": "Sr2 Fe1 W1 O6",
"formula_reduced": "Sr2FeWO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 87
}
]
}