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{
"id": "jvasp-48575",
"created_at": "2022-09-04T14:36:44.026796Z",
"updated_at": "2022-09-04T14:36:44.026806Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 3.224800 -0.017836\n9.647953 0.000000 0.000000\n0.000000 -0.028027 -5.024792\nLi Mn F\n4 2 8\ndirect\n0.499998 0.818284 0.482830 Li\n0.500001 0.318284 0.017170 Li\n0.499998 0.681716 0.982830 Li\n0.500001 0.181716 0.517170 Li\n-0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000009 0.373478 0.170537 F\n0.000009 0.126522 0.670537 F\n0.500002 0.628316 0.346396 F\n0.500002 0.871683 0.846396 F\n0.499998 0.128316 0.153604 F\n0.499997 0.371683 0.653604 F\n-0.000010 0.873478 0.329463 F\n-0.000010 0.626522 0.829463 F\n",
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{
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"structure_string": "Sr4 Fe2 Br2 O6\n1.0\n3.925504 -0.000000 0.000000\n-0.000000 3.925504 0.000000\n0.000000 0.000000 15.372014\nSr Fe Br O\n4 2 2 6\ndirect\n0.749999 0.749999 0.677976 Sr\n0.250000 0.250000 0.090473 Sr\n0.749999 0.749999 0.909527 Sr\n0.250000 0.250000 0.322024 Sr\n0.250000 0.250000 0.804757 Fe\n0.749999 0.749999 0.195243 Fe\n0.749999 0.749999 0.414864 Br\n0.250000 0.250000 0.585136 Br\n0.749999 0.250000 0.785331 O\n0.250000 0.749999 0.785331 O\n0.749999 0.250000 0.214669 O\n0.250000 0.749999 0.214669 O\n0.749999 0.749999 0.070116 O\n0.250000 0.250000 0.929884 O\n",
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"volume": 236.87630491967712,
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"formula_full": "Sr4 Fe2 Br2 O6",
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{
"id": "jvasp-13373",
"created_at": "2022-09-04T14:37:02.957561Z",
"updated_at": "2022-09-04T14:37:02.957590Z",
"structure_string": "Sr2 Pr4 Se8\n1.0\n7.860271 0.001473 -0.002553\n-2.618701 7.411227 0.002553\n-2.622870 -3.704876 6.417034\nSr Pr Se\n2 4 8\ndirect\n0.125000 0.749999 0.874999 Sr\n0.375000 0.249999 0.625000 Sr\n0.250000 0.627114 0.377113 Pr\n0.622886 0.372886 0.250000 Pr\n0.750000 0.872886 0.122886 Pr\n0.877113 0.127113 0.750000 Pr\n0.145183 0.152394 0.145578 Se\n0.506815 0.999605 0.354421 Se\n0.354817 0.500395 0.007210 Se\n0.507210 0.000394 0.854816 Se\n0.645578 0.652393 0.645183 Se\n0.992789 0.847606 0.493184 Se\n0.854422 0.499605 0.006816 Se\n0.993184 0.347606 0.492789 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Pr-Se-Sr",
"density": 6.0877037325623675,
"density_atomic": 0.037448754036131265,
"volume": 373.8442135215643,
"volume_molar": 16.08101768670254,
"formula_full": "Sr2 Pr4 Se8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 122
},
{
"id": "jvasp-13341",
"created_at": "2022-09-04T14:36:56.593402Z",
"updated_at": "2022-09-04T14:36:56.593421Z",
"structure_string": "Al4 Cd2 O8\n1.0\n5.976278 -0.000000 -0.000000\n2.988139 5.175608 0.000000\n2.988139 1.725202 4.879609\nAl Cd O\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cd\n0.395350 0.395350 0.395350 O\n0.395350 0.395350 0.813951 O\n0.395350 0.813951 0.395350 O\n0.813952 0.395350 0.395350 O\n0.436049 0.854650 0.854650 O\n0.854651 0.436048 0.854650 O\n0.854651 0.854650 0.436049 O\n0.854651 0.854650 0.854650 O\n",
"nsites": 14,
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"volume": 150.93056249683636,
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"spacegroup": 227
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{
"id": "jvasp-22401",
"created_at": "2022-09-04T14:36:50.176253Z",
"updated_at": "2022-09-04T14:36:50.176274Z",
"structure_string": "Sr6 Mn2 N6\n1.0\n3.828586 -6.631307 0.000000\n3.828586 6.631307 -0.000000\n-0.000000 0.000000 5.251895\nSr Mn N\n6 2 6\ndirect\n0.639585 0.727626 0.750001 Sr\n0.911960 0.639585 0.250000 Sr\n0.727626 0.088041 0.250000 Sr\n0.272375 0.911960 0.750001 Sr\n0.088041 0.360416 0.750001 Sr\n0.360416 0.272375 0.250000 Sr\n0.333333 0.666668 0.250000 Mn\n0.666668 0.333333 0.750001 Mn\n0.881850 0.570622 0.750001 N\n0.311230 0.881850 0.250000 N\n0.570622 0.688771 0.250000 N\n0.429379 0.311230 0.750001 N\n0.688771 0.118151 0.750001 N\n0.118151 0.429379 0.250000 N\n",
"nsites": 14,
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"elements": [
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"density": 4.481037535319296,
"density_atomic": 0.05249820616607121,
"volume": 266.6757785154188,
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"formula_anonymous": "AB3C3",
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{
"id": "jvasp-50619",
"created_at": "2022-09-04T14:37:03.454838Z",
"updated_at": "2022-09-04T14:37:03.454849Z",
"structure_string": "Li4 Fe4 S6\n1.0\n0.000000 6.071346 0.045892\n6.170311 0.000000 0.000000\n0.000000 -3.021808 -6.601425\nLi Fe S\n4 4 6\ndirect\n0.765607 0.395074 0.358744 Li\n0.734394 0.895074 0.641256 Li\n0.265606 0.104926 0.358744 Li\n0.234393 0.604926 0.641255 Li\n0.147742 0.640178 0.021732 Fe\n0.647743 0.859821 0.021732 Fe\n0.352258 0.140178 0.978268 Fe\n0.852258 0.359822 0.978268 Fe\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n0.638991 0.020014 0.303199 S\n0.861010 0.520014 0.696801 S\n0.138990 0.479986 0.303198 S\n0.361009 0.979986 0.696801 S\n",
"nsites": 14,
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"elements": [
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"density": 2.9884883382746983,
"density_atomic": 0.05680722653618302,
"volume": 246.44751827626695,
"volume_molar": 10.60101175008823,
"formula_full": "Li4 Fe4 S6",
"formula_reduced": "Li2Fe2S3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.1744501428571423,
"spacegroup": 14
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{
"id": "jvasp-13283",
"created_at": "2022-09-04T14:36:56.539069Z",
"updated_at": "2022-09-04T14:36:56.539087Z",
"structure_string": "Pr5 Cu1 Se8\n1.0\n7.738123 0.111647 -0.000000\n-2.474113 7.332787 0.000000\n-2.632005 -3.722217 6.253691\nPr Cu Se\n5 1 8\ndirect\n0.114471 0.743628 0.873016 Pr\n0.256372 0.629388 0.370842 Pr\n0.370612 0.241455 0.626984 Pr\n0.625000 0.375000 0.250000 Pr\n0.758546 0.885530 0.129158 Pr\n0.875000 0.125000 0.750000 Cu\n0.480249 0.990084 0.852506 Se\n0.525603 0.017274 0.377949 Se\n0.139325 0.147653 0.122051 Se\n0.372259 0.519752 0.009835 Se\n0.637577 0.627742 0.647493 Se\n0.982726 0.860676 0.508328 Se\n0.852347 0.474398 0.991671 Se\n0.009917 0.362423 0.490165 Se\n",
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"formula_full": "Pr5 Cu1 Se8",
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{
"id": "jvasp-52320",
"created_at": "2022-09-04T14:36:50.239408Z",
"updated_at": "2022-09-04T14:36:50.239428Z",
"structure_string": "Ce4 Th1 O9\n1.0\n5.522676 -2.761337 -2.797766\n0.000000 0.000000 5.595532\n-2.761337 -5.522676 -2.797766\nCe Th O\n4 1 9\ndirect\n0.999163 0.985787 0.020250 Ce\n0.420250 0.634462 0.800838 Ce\n0.200838 0.766374 0.379750 Ce\n0.779750 0.213376 0.599163 Ce\n0.600000 0.400000 0.200000 Th\n0.100000 0.649999 0.700001 O\n0.316283 0.952772 0.099913 O\n0.700088 0.563508 0.916284 O\n0.468873 0.247478 0.520525 O\n0.731128 0.058080 0.879476 O\n0.499913 0.747140 0.483718 O\n0.279475 0.421395 0.068873 O\n0.920526 0.873046 0.331127 O\n0.883718 0.336578 0.300088 O\n",
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{
"id": "jvasp-58134",
"created_at": "2022-09-04T14:36:57.123588Z",
"updated_at": "2022-09-04T14:36:57.123614Z",
"structure_string": "Zn2 Cu4 O8\n1.0\n5.247204 0.000000 -2.754850\n-1.446331 5.043937 -2.754850\n-0.241686 -0.320728 5.914299\nZn Cu O\n2 4 8\ndirect\n0.374999 0.625000 0.750000 Zn\n0.624999 0.375000 0.250000 Zn\n-0.000000 -0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.499999 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.761001 0.782885 0.522005 O\n0.760877 0.238997 0.977994 O\n0.217114 0.238997 0.977994 O\n0.238997 0.217115 0.477994 O\n0.238997 0.760879 0.477994 O\n0.239121 0.761003 0.022006 O\n0.761001 0.239121 0.522005 O\n0.782884 0.761003 0.022006 O\n",
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"volume": 147.25876692738836,
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"formula_full": "Zn2 Cu4 O8",
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"spacegroup": 227
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{
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"created_at": "2022-09-04T14:36:50.255893Z",
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"structure_string": "Li2 Co2 Si2 O8\n1.0\n0.000000 5.663416 -0.000000\n2.706334 -2.831707 3.908007\n5.412668 0.000000 0.000000\nLi Co Si O\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000001 Li\n-0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.389789 0.279576 0.360211 Si\n0.610212 0.720425 0.639788 Si\n0.257695 0.015389 0.239749 O\n0.742306 0.984611 0.255138 O\n0.260609 0.506445 0.246777 O\n0.745837 0.506445 0.246777 O\n0.257695 0.015389 0.744861 O\n0.742306 0.984611 0.760250 O\n0.739392 0.493556 0.753223 O\n0.254164 0.493556 0.753223 O\n",
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{
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"updated_at": "2022-09-04T14:36:50.323082Z",
"structure_string": "Nd2 H6 O6\n1.0\n0.000000 6.448009 0.049619\n3.736794 0.000000 0.000000\n0.000000 -3.180355 -5.609397\nNd H O\n2 6 6\ndirect\n0.666698 0.250000 0.333339 Nd\n0.333303 0.749999 0.666662 Nd\n0.727559 0.250000 0.862295 H\n0.134801 0.250000 0.272450 H\n0.137710 0.250000 0.865414 H\n0.272442 0.749999 0.137706 H\n0.865200 0.749999 0.727550 H\n0.862291 0.749999 0.134587 H\n0.609631 0.250000 0.691561 O\n0.081928 0.250000 0.390346 O\n0.308432 0.250000 0.918123 O\n0.390370 0.749999 0.308440 O\n0.918073 0.749999 0.609654 O\n0.691570 0.749999 0.081877 O\n",
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{
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"created_at": "2022-09-04T14:37:03.346978Z",
"updated_at": "2022-09-04T14:37:03.346998Z",
"structure_string": "Bi4 O3 F7\n1.0\n0.000000 5.755718 -0.030141\n3.929774 0.000000 0.000000\n0.000000 -0.122719 -8.356076\nBi O F\n4 3 7\ndirect\n0.771461 0.499999 0.118995 Bi\n0.768923 0.499999 0.627631 Bi\n0.257185 0.000000 0.379229 Bi\n0.199092 0.000000 0.876553 Bi\n0.946253 0.499999 0.875124 O\n0.030133 0.000000 0.121257 O\n0.028557 0.000000 0.630244 O\n0.976182 0.499999 0.374799 F\n0.374934 0.499999 0.229885 F\n0.362004 0.499999 0.541624 F\n0.416009 0.499999 0.886196 F\n0.559082 0.000000 0.051933 F\n0.654860 0.000000 0.392595 F\n0.568926 0.000000 0.720285 F\n",
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}
]
}