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{
"id": "jvasp-22381",
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"structure_string": "Sr8 Ir2 O12\n1.0\n6.910883 -0.002784 -0.014434\n-0.014458 6.910868 -0.014434\n-0.002779 -0.002784 6.910898\nSr Ir O\n8 2 12\ndirect\n0.616122 0.883878 0.250001 Sr\n0.250000 0.616123 0.883878 Sr\n0.883877 0.250001 0.616123 Sr\n0.383877 0.116123 0.750001 Sr\n0.750000 0.383878 0.116123 Sr\n0.116122 0.750000 0.383878 Sr\n0.749999 0.750001 0.750001 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500001 0.500001 Ir\n0.000000 0.000000 0.000000 Ir\n0.073195 0.285858 0.941304 O\n0.785857 0.573196 0.441304 O\n0.558696 0.214143 0.426806 O\n0.426805 0.558697 0.214143 O\n0.214142 0.426806 0.558697 O\n0.714142 0.058698 0.926806 O\n0.926804 0.714143 0.058698 O\n0.058696 0.926806 0.714143 O\n0.441303 0.785858 0.573196 O\n0.573195 0.441304 0.785858 O\n0.941303 0.073196 0.285858 O\n0.285857 0.941304 0.073196 O\n",
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{
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"structure_string": "Sr8 In4 N2\n1.0\n5.164531 0.000000 -0.869763\n-0.146478 5.162453 -0.869763\n-0.017284 -0.017780 15.665399\nSr In N\n8 4 2\ndirect\n0.542270 0.792269 0.584540 Sr\n0.374830 0.624830 0.249660 Sr\n0.707730 0.957730 0.915461 Sr\n0.292270 0.042270 0.084540 Sr\n0.457730 0.207730 0.415461 Sr\n0.875170 0.125170 0.250340 Sr\n0.625170 0.375170 0.750340 Sr\n0.124830 0.874829 0.749660 Sr\n0.785337 0.535337 0.070675 In\n0.035337 0.285337 0.570675 In\n0.964663 0.714662 0.429326 In\n0.214663 0.464663 0.929326 In\n0.625000 0.874999 0.750000 N\n0.375000 0.125000 0.250000 N\n",
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{
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"updated_at": "2022-09-04T14:38:33.869832Z",
"structure_string": "Sr8 I12 O2\n1.0\n5.246899 -9.087895 0.000000\n5.246899 9.087895 -0.000000\n0.000000 -0.000000 8.085699\nSr I O\n8 12 2\ndirect\n0.205750 0.411499 0.512350 Sr\n0.794251 0.205750 0.012350 Sr\n0.666667 0.333333 0.622295 Sr\n0.588501 0.794251 0.512350 Sr\n0.205750 0.794251 0.512350 Sr\n0.411499 0.205750 0.012350 Sr\n0.794251 0.588501 0.012350 Sr\n0.333333 0.666667 0.122295 Sr\n0.070348 0.535174 0.818622 I\n0.464826 0.535174 0.818622 I\n0.134393 0.268787 0.134235 I\n0.268787 0.134393 0.634235 I\n0.865607 0.134393 0.634235 I\n0.134393 0.865607 0.134235 I\n0.464826 0.929652 0.818622 I\n0.865607 0.731213 0.634235 I\n0.535174 0.464826 0.318622 I\n0.929652 0.464826 0.318622 I\n0.535174 0.070348 0.318622 I\n0.731213 0.865607 0.134235 I\n0.666667 0.333333 0.918764 O\n0.333333 0.666667 0.418764 O\n",
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{
"id": "jvasp-97990",
"created_at": "2022-09-04T14:35:52.832659Z",
"updated_at": "2022-09-04T14:35:52.832678Z",
"structure_string": "Sr32 Ge8 P32\n1.0\n12.522425 -0.000000 -0.000000\n0.000000 12.522425 0.000000\n-0.000000 0.000000 12.522425\nSr Ge P\n32 8 32\ndirect\n0.645064 0.645064 0.645064 Sr\n0.903980 0.867339 0.644795 Sr\n0.903980 0.132660 0.355204 Sr\n0.867339 0.644795 0.903980 Sr\n0.132660 0.644795 0.096020 Sr\n0.644795 0.903980 0.867339 Sr\n0.355204 0.096020 0.867339 Sr\n0.596019 0.855204 0.367339 Sr\n0.596019 0.144795 0.632660 Sr\n0.403980 0.855204 0.632660 Sr\n0.144795 0.632660 0.596019 Sr\n0.632660 0.403980 0.855204 Sr\n0.632660 0.596019 0.144795 Sr\n0.855204 0.367339 0.596019 Sr\n0.855204 0.632660 0.403980 Sr\n0.367339 0.596019 0.855204 Sr\n0.367339 0.403980 0.144795 Sr\n0.854935 0.854935 0.145064 Sr\n0.145064 0.854935 0.854935 Sr\n0.354936 0.354936 0.645064 Sr\n0.645064 0.354936 0.354936 Sr\n0.354936 0.645064 0.354936 Sr\n0.144795 0.367339 0.403980 Sr\n0.403980 0.144795 0.367339 Sr\n0.145064 0.145064 0.145064 Sr\n0.096020 0.132660 0.644795 Sr\n0.132660 0.355204 0.903980 Sr\n0.867339 0.355204 0.096020 Sr\n0.644795 0.096020 0.132660 Sr\n0.355204 0.903980 0.132660 Sr\n0.096020 0.867339 0.355204 Sr\n0.854935 0.145064 0.854935 Sr\n0.000000 0.500000 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.250000 0.000000 0.500000 Ge\n0.000000 0.500000 0.250000 Ge\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.750000 0.000000 0.500000 Ge\n0.646729 0.107656 0.381584 P\n0.892343 0.618415 0.646729 P\n0.107656 0.618415 0.353270 P\n0.618415 0.646729 0.892343 P\n0.381584 0.353270 0.892343 P\n0.853270 0.881584 0.392343 P\n0.118415 0.392343 0.146730 P\n0.146730 0.881584 0.607656 P\n0.118415 0.607656 0.853270 P\n0.607656 0.146730 0.881584 P\n0.607656 0.853270 0.118415 P\n0.881584 0.392343 0.853270 P\n0.392343 0.853270 0.881584 P\n0.881584 0.607656 0.146730 P\n0.853270 0.118415 0.607656 P\n0.392343 0.146730 0.118415 P\n0.618415 0.353270 0.107656 P\n0.892343 0.381584 0.353270 P\n0.107656 0.381584 0.646729 P\n0.353270 0.107656 0.618415 P\n0.353270 0.892343 0.381584 P\n0.146730 0.118415 0.392343 P\n0.890566 0.890566 0.890566 P\n0.609434 0.390566 0.609434 P\n0.390566 0.609434 0.609434 P\n0.609434 0.609434 0.390566 P\n0.890566 0.109434 0.109434 P\n0.109434 0.109434 0.890566 P\n0.109434 0.890566 0.109434 P\n0.390566 0.390566 0.390566 P\n0.381584 0.646729 0.107656 P\n0.646729 0.892343 0.618415 P\n",
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{
"id": "jvasp-119481",
"created_at": "2022-09-04T14:38:50.680559Z",
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"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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"created_at": "2022-09-04T14:38:45.238360Z",
"updated_at": "2022-09-04T14:38:45.238385Z",
"structure_string": "Sr4 Fe4 O11\n1.0\n6.656920 -0.042893 0.000000\n-2.298982 6.247488 0.000000\n-0.000000 -0.000000 5.450223\nSr Fe O\n4 4 11\ndirect\n0.258488 0.741512 -0.000000 Sr\n0.741512 0.258489 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.746133 0.746133 -0.000000 Fe\n0.253868 0.253868 -0.000000 Fe\n0.500000 0.500000 -0.000000 O\n0.350465 0.107797 0.241270 O\n0.649536 0.892204 0.241270 O\n0.107797 0.350465 0.758729 O\n0.892204 0.649536 0.241270 O\n0.649536 0.892204 0.758729 O\n0.350465 0.107797 0.758729 O\n0.733180 0.266821 0.500000 O\n0.107797 0.350465 0.241270 O\n0.892204 0.649536 0.758729 O\n0.266820 0.733180 0.500000 O\n",
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{
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"structure_string": "Sr4 Fe4 O11\n1.0\n5.458717 0.000000 0.000000\n0.000000 6.255637 -2.303726\n0.000000 -0.043607 6.666203\nSr Fe O\n4 4 11\ndirect\n0.499999 0.499999 0.499998 Sr\n0.000000 0.258661 0.741337 Sr\n0.000000 0.741339 0.258662 Sr\n0.499999 0.000000 0.000000 Sr\n0.000000 0.745971 0.745972 Fe\n0.000000 0.254029 0.254028 Fe\n0.499999 0.500000 -0.000000 Fe\n0.499999 0.999999 0.499998 Fe\n0.499999 0.266941 0.733058 O\n0.241185 0.892346 0.649751 O\n0.241185 0.649751 0.892343 O\n0.241185 0.350249 0.107654 O\n0.758814 0.892346 0.649751 O\n0.758814 0.107654 0.350248 O\n0.758814 0.350249 0.107654 O\n0.758814 0.649751 0.892343 O\n0.241185 0.107654 0.350248 O\n0.000000 0.499999 0.499998 O\n0.499999 0.733059 0.266941 O\n",
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{
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"structure_string": "Sr4 Fe3 Cl1 O8\n1.0\n3.899501 -0.000000 0.000000\n0.000000 3.899501 0.000000\n-0.000000 -0.000000 15.099731\nSr Fe Cl O\n4 3 1 8\ndirect\n0.000000 0.000000 0.618333 Sr\n0.000000 0.000000 0.132273 Sr\n0.000000 0.000000 0.381667 Sr\n0.000000 0.000000 0.867726 Sr\n0.500000 0.500000 0.751189 Fe\n0.500000 0.500000 0.248811 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 -0.000000 Cl\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.627480 O\n-0.000000 0.500000 0.775696 O\n0.500000 0.500000 0.372520 O\n0.500000 0.000000 0.224304 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.224304 O\n0.500000 0.000000 0.775696 O\n",
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"structure_string": "Sr8 Cl12 O2\n1.0\n9.486424 -0.000000 -0.000000\n-4.743212 8.215484 0.000000\n-0.000000 -0.000000 7.193479\nSr Cl O\n8 12 2\ndirect\n0.666667 0.333333 0.827370 Sr\n0.803834 0.196165 0.394581 Sr\n0.607669 0.803834 0.894581 Sr\n0.196165 0.803834 0.894581 Sr\n0.392330 0.196165 0.394581 Sr\n0.803834 0.607669 0.394581 Sr\n0.196165 0.392330 0.894581 Sr\n0.333333 0.666667 0.327370 Sr\n0.279914 0.139957 0.786913 Cl\n0.139957 0.860043 0.286913 Cl\n0.466988 0.533012 0.606669 Cl\n0.933975 0.466988 0.106669 Cl\n0.466988 0.933975 0.606669 Cl\n0.066024 0.533012 0.606669 Cl\n0.533012 0.466988 0.106669 Cl\n0.860043 0.139957 0.786913 Cl\n0.720086 0.860043 0.286913 Cl\n0.139957 0.279914 0.286913 Cl\n0.860043 0.720086 0.786913 Cl\n0.533012 0.066024 0.106669 Cl\n0.333333 0.666667 -0.000411 O\n0.666667 0.333333 0.499589 O\n",
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{
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"created_at": "2022-09-04T14:37:10.522372Z",
"updated_at": "2022-09-04T14:37:10.522394Z",
"structure_string": "Sr4 Ca1 Mn2 S2 O6\n1.0\n3.880405 -0.000000 -0.000000\n0.000000 3.880405 -0.000000\n-0.000000 -0.000000 16.845178\nSr Ca Mn S O\n4 1 2 2 6\ndirect\n0.000000 0.499999 0.796788 Sr\n0.499999 0.000000 0.203212 Sr\n0.000000 0.499999 0.581134 Sr\n0.499999 0.000000 0.418867 Sr\n0.499999 0.499999 0.000000 Ca\n0.499999 0.000000 0.682274 Mn\n0.000000 0.499999 0.317726 Mn\n0.499999 0.000000 0.888341 S\n0.000000 0.499999 0.111659 S\n0.000000 0.000000 0.698446 O\n0.499999 0.499999 0.698625 O\n0.499999 0.499999 0.301375 O\n0.000000 0.000000 0.301554 O\n0.499999 0.000000 0.565313 O\n0.000000 0.499999 0.434687 O\n",
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{
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"created_at": "2022-09-04T14:37:12.641219Z",
"updated_at": "2022-09-04T14:37:12.641232Z",
"structure_string": "Sr4 Ca1 Fe2 S2 O6\n1.0\n3.891311 0.000000 0.000000\n0.000000 3.891473 0.000000\n0.000000 0.000000 16.772020\nSr Ca Fe S O\n4 1 2 2 6\ndirect\n0.000000 0.500000 0.203784 Sr\n0.500000 0.000000 0.796216 Sr\n0.000000 0.500000 0.417390 Sr\n0.500000 0.000000 0.582609 Sr\n0.500000 0.500000 0.000002 Ca\n0.500000 0.000000 0.319519 Fe\n0.000000 0.500000 0.680480 Fe\n0.500000 0.000000 0.111936 S\n0.000000 0.500000 0.888067 S\n0.000000 0.000000 0.302370 O\n0.500000 0.500000 0.302065 O\n0.500000 0.500000 0.697936 O\n0.000000 0.000000 0.697628 O\n0.500000 0.000000 0.435113 O\n0.000000 0.500000 0.564886 O\n",
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{
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"created_at": "2022-09-04T14:37:08.564268Z",
"updated_at": "2022-09-04T14:37:08.564292Z",
"structure_string": "Sr4 Ca1 Cr2 S2 O6\n1.0\n3.913749 -0.000000 -0.000000\n-0.000000 3.913749 0.000000\n0.000000 0.000000 16.538744\nSr Ca Cr S O\n4 1 2 2 6\ndirect\n0.000000 0.500000 0.204120 Sr\n0.500000 0.000000 0.795880 Sr\n0.000000 0.500000 0.417113 Sr\n0.500000 0.000000 0.582887 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.319981 Cr\n0.000000 0.500000 0.680018 Cr\n0.500000 0.000000 0.113097 S\n0.000000 0.500000 0.886903 S\n0.500000 0.500000 0.302092 O\n0.000000 0.000000 0.301912 O\n0.000000 0.000000 0.698088 O\n0.500000 0.500000 0.697908 O\n0.500000 0.000000 0.434036 O\n0.000000 0.500000 0.565964 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Cr",
"S",
"O"
],
"chemical_system": "Ca-Cr-O-S-Sr",
"density": 4.291285918501861,
"density_atomic": 0.05921105440049664,
"volume": 253.3310739332854,
"volume_molar": 10.170635907388078,
"formula_full": "Sr4 Ca1 Cr2 S2 O6",
"formula_reduced": "Sr4CaCr2(SO3)2",
"formula_anonymous": "AB2C2D4E6",
"energy_above_hull": 1.9119014306666664,
"spacegroup": 115
}
]
}