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{
"id": "jvasp-119481",
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"updated_at": "2022-09-04T14:38:50.680570Z",
"structure_string": "Sr4 Fe1 Mo1 O8\n1.0\n6.972037 -0.102758 0.000000\n-4.816454 5.041987 0.000000\n-0.000000 -0.000000 5.379414\nSr Fe Mo O\n4 1 1 8\ndirect\n0.351085 0.648916 -0.000000 Sr\n0.854067 0.145933 0.500000 Sr\n0.145935 0.854067 0.500000 Sr\n0.648917 0.351084 -0.000000 Sr\n0.000000 0.000000 0.000000 Fe\n0.500001 0.500000 0.500000 Mo\n0.160921 0.839081 -0.000000 O\n0.659486 0.340514 0.500000 O\n0.340515 0.659486 0.500000 O\n0.839080 0.160920 -0.000000 O\n0.248354 0.248354 0.248606 O\n0.751647 0.751646 0.751393 O\n0.248354 0.248354 0.751393 O\n0.751647 0.751646 0.248606 O\n",
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{
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"structure_string": "Sr2 Fe1 Mo1 O6\n1.0\n4.756993 -0.000000 -2.740285\n-1.578552 4.487444 -2.740285\n-0.005333 -0.007529 5.489832\nSr Fe Mo O\n2 1 1 6\ndirect\n0.250000 0.749999 0.500001 Sr\n0.750000 0.250000 0.500001 Sr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000002 Mo\n0.750483 0.750483 1.000000 O\n0.249516 0.750483 0.000002 O\n0.750484 0.249516 0.000002 O\n0.249515 0.249515 0.999999 O\n0.249516 0.249515 0.499031 O\n0.750485 0.750485 0.500972 O\n",
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"formula_full": "Sr2 Fe1 Mo1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
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"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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"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",
"energy_above_hull": 2.7942581512499998,
"spacegroup": 1
},
{
"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",
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"elements": [
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"chemical_system": "F-Fe-O-Sr",
"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-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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"elements": [
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"density": 3.844710381121423,
"density_atomic": 0.08446755178343023,
"volume": 520.91008998122,
"volume_molar": 7.129531557207211,
"formula_full": "Sr2 Fe6 P8 O28",
"formula_reduced": "SrFe3(P2O7)2",
"formula_anonymous": "AB3C4D14",
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"spacegroup": 14
},
{
"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,
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"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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{
"id": "jvasp-99930",
"created_at": "2022-09-04T14:36:38.530042Z",
"updated_at": "2022-09-04T14:36:38.530067Z",
"structure_string": "Sr2 Fe1 Ru1 O6\n1.0\n4.797785 0.000000 2.770003\n1.599262 4.523396 2.770003\n-0.000000 -0.000000 5.540006\nSr Fe Ru O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750001 0.749999 Sr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ru\n0.751498 0.751499 0.248501 O\n0.248502 0.248502 0.751498 O\n0.248502 0.751499 0.248501 O\n0.751499 0.248502 0.751498 O\n0.751499 0.248502 0.248501 O\n0.248502 0.751499 0.751498 O\n",
"nsites": 10,
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],
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"density": 5.913312611062027,
"density_atomic": 0.08317338426081287,
"volume": 120.23076960103327,
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"formula_full": "Sr2 Fe1 Ru1 O6",
"formula_reduced": "Sr2FeRuO6",
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},
{
"id": "jvasp-9505",
"created_at": "2022-09-04T14:37:15.413991Z",
"updated_at": "2022-09-04T14:37:15.414016Z",
"structure_string": "Sr4 Fe2 S2 O6\n1.0\n3.971774 0.000000 0.000000\n0.000000 3.971774 0.000000\n0.000000 -0.000000 13.475236\nSr Fe S O\n4 2 2 6\ndirect\n0.000000 0.500000 0.860608 Sr\n0.500000 0.000000 0.139393 Sr\n0.000000 0.500000 0.600394 Sr\n0.500000 0.000000 0.399606 Sr\n0.500000 0.000000 0.724800 Fe\n0.000000 0.500000 0.275200 Fe\n0.500000 0.000000 0.905177 S\n0.000000 0.500000 0.094823 S\n0.500000 0.500000 0.727263 O\n0.000000 0.000000 0.727263 O\n0.000000 0.000000 0.272737 O\n0.500000 0.500000 0.272737 O\n0.500000 0.000000 0.583545 O\n0.000000 0.500000 0.416455 O\n",
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"elements": [
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],
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"density": 4.861171566982596,
"density_atomic": 0.0658601322826131,
"volume": 212.571695725184,
"volume_molar": 9.14383338034963,
"formula_full": "Sr4 Fe2 S2 O6",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 129
},
{
"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",
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"volume": 266.1004403591422,
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"formula_full": "Sr1 Fe2 Se4 O12",
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{
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"created_at": "2022-09-04T14:37:03.321148Z",
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"structure_string": "Sr2 Fe1 Sn1 O6\n1.0\n4.860364 -0.000000 2.806133\n1.620121 4.582395 2.806133\n-0.000000 -0.000000 5.612265\nSr Fe Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.749999 0.750001 0.750000 Sr\n0.000000 0.000000 0.000000 Fe\n0.499999 0.500001 0.500000 Sn\n0.241017 0.241017 0.758984 O\n0.758982 0.758984 0.241017 O\n0.241016 0.758984 0.241017 O\n0.758982 0.241017 0.758984 O\n0.758982 0.241017 0.241017 O\n0.241016 0.758984 0.758983 O\n",
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"formula_full": "Sr2 Fe1 Sn1 O6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.831052082,
"spacegroup": 225
},
{
"id": "jvasp-100460",
"created_at": "2022-09-04T14:36:31.496975Z",
"updated_at": "2022-09-04T14:36:31.497003Z",
"structure_string": "Sr2 Fe1 W1 O6\n1.0\n4.774486 0.000000 2.756550\n1.591495 4.501428 2.756550\n0.000000 0.000000 5.513101\nSr Fe W O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 W\n0.249815 0.750184 0.249816 O\n0.750184 0.249816 0.750184 O\n0.249816 0.249816 0.750184 O\n0.750184 0.750184 0.249816 O\n0.249815 0.750184 0.750184 O\n0.750184 0.249816 0.249816 O\n",
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"elements": [
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],
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"density": 7.160285018193575,
"density_atomic": 0.08439702129560889,
"volume": 118.48759407010365,
"volume_molar": 7.135489698039056,
"formula_full": "Sr2 Fe1 W1 O6",
"formula_reduced": "Sr2FeWO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.696294912,
"spacegroup": 225
},
{
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"created_at": "2022-09-04T14:37:16.449025Z",
"updated_at": "2022-09-04T14:37:16.449060Z",
"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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"formula_full": "Sr2 Fe1 W1 O6",
"formula_reduced": "Sr2FeWO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 87
}
]
}