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{
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"created_at": "2022-09-04T14:37:54.596012Z",
"updated_at": "2022-09-04T14:37:54.596037Z",
"structure_string": "Ba2 Fe1 Mo1 O6\n1.0\n4.883199 -0.000000 -2.818552\n-1.626850 4.604237 -2.818552\n-0.000683 -0.000967 5.638214\nBa Fe Mo O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000001 Mo\n0.747315 0.747315 0.494629 O\n0.252686 0.252685 0.505372 O\n0.747314 0.747314 0.000001 O\n0.252687 0.747314 0.000001 O\n0.252687 0.252687 0.000000 O\n0.747314 0.252687 0.000000 O\n",
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"volume": 126.73964485688626,
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"formula_full": "Ba2 Fe1 Mo1 O6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.557117434,
"spacegroup": 225
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{
"id": "jvasp-117061",
"created_at": "2022-09-04T14:38:49.791086Z",
"updated_at": "2022-09-04T14:38:49.791107Z",
"structure_string": "Ba4 Fe2 Mo2 O12\n1.0\n5.634279 0.000270 0.000716\n-0.000380 7.969235 0.000203\n-0.000728 -0.000139 5.634286\nBa Fe Mo O\n4 2 2 12\ndirect\n-0.000007 0.250001 0.500012 Ba\n0.500007 0.750001 -0.000011 Ba\n0.499996 0.249999 0.000011 Ba\n0.000004 0.750000 0.499988 Ba\n0.500001 0.500000 0.500000 Fe\n-0.000001 -0.000000 -0.000000 Fe\n-0.000003 0.500001 -0.000000 Mo\n0.500007 -0.000000 0.500002 Mo\n0.752666 0.499990 0.752641 O\n0.252657 0.999992 0.252646 O\n0.247360 0.499982 0.752666 O\n0.747352 -0.000016 0.252659 O\n0.247334 0.500011 0.247360 O\n0.000013 0.747320 -0.000037 O\n0.499995 0.752681 0.500018 O\n-0.000011 0.252680 0.000036 O\n0.252647 0.000016 0.747343 O\n0.500004 0.247320 0.499982 O\n0.747342 0.000008 0.747353 O\n0.752640 0.500018 0.247335 O\n",
"nsites": 20,
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"elements": [
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"volume": 252.98447999910744,
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"formula_full": "Ba4 Fe2 Mo2 O12",
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{
"id": "jvasp-66204",
"created_at": "2022-09-04T14:35:46.450244Z",
"updated_at": "2022-09-04T14:35:46.450278Z",
"structure_string": "Ba4 Fe1 Mo1\n1.0\n-0.000000 4.842677 4.842677\n4.842677 0.000000 4.842677\n4.842677 4.842677 -0.000000\nBa Fe Mo\n4 1 1\ndirect\n0.125456 0.624849 0.624849 Ba\n0.624849 0.624849 0.624849 Ba\n0.624849 0.125456 0.624849 Ba\n0.624849 0.624849 0.125456 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Mo\n",
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"formula_full": "Ba4 Fe1 Mo1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64061",
"created_at": "2022-09-04T14:35:59.801189Z",
"updated_at": "2022-09-04T14:35:59.801211Z",
"structure_string": "Ba4 Mn1 Fe1\n1.0\n0.000000 4.897057 4.897057\n4.897057 0.000000 4.897057\n4.897057 4.897057 0.000000\nBa Mn Fe\n4 1 1\ndirect\n0.124591 0.625137 0.625137 Ba\n0.625137 0.625137 0.625137 Ba\n0.625137 0.124591 0.625137 Ba\n0.625137 0.625137 0.124591 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Fe\n",
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"formula_full": "Ba4 Mn1 Fe1",
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"spacegroup": 216
},
{
"id": "jvasp-9364",
"created_at": "2022-09-04T14:37:28.218171Z",
"updated_at": "2022-09-04T14:37:28.218192Z",
"structure_string": "Ba1 Mg1 Fe4 O8\n1.0\n2.684903 -4.650388 0.000000\n2.684903 4.650388 0.000000\n-0.000000 0.000000 7.264838\nBa Mg Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333332 0.666667 0.740733 Fe\n0.666667 0.333332 0.740733 Fe\n0.333332 0.666667 0.259267 Fe\n0.666667 0.333332 0.259267 Fe\n0.313865 0.313865 0.676108 O\n0.686135 -0.000000 0.676108 O\n-0.000000 0.686135 0.676108 O\n0.686134 0.686134 0.323892 O\n-0.000000 0.313865 0.323892 O\n0.313865 -0.000000 0.323892 O\n0.333332 0.666667 0.000000 O\n0.666667 0.333332 0.000000 O\n",
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"elements": [
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"density": 4.695683734597341,
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"volume": 181.41521984766462,
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"formula_full": "Ba1 Mg1 Fe4 O8",
"formula_reduced": "BaMg(FeO2)4",
"formula_anonymous": "ABC4D8",
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{
"id": "jvasp-65426",
"created_at": "2022-09-04T14:35:49.268042Z",
"updated_at": "2022-09-04T14:35:49.268064Z",
"structure_string": "Ba1 Mg2 Fe1\n1.0\n3.353413 0.000000 -0.000000\n-0.000000 3.353413 0.000000\n0.000000 0.000000 8.768309\nBa Mg Fe\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.669538 Mg\n0.000000 0.000000 0.330463 Mg\n0.500000 0.500000 0.500000 Fe\n",
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{
"id": "jvasp-64080",
"created_at": "2022-09-04T14:36:12.285068Z",
"updated_at": "2022-09-04T14:36:12.285099Z",
"structure_string": "Ba4 Mg1 Fe1\n1.0\n-0.000000 5.005429 5.005429\n5.005429 0.000000 5.005429\n5.005429 5.005429 0.000000\nBa Mg Fe\n4 1 1\ndirect\n0.127449 0.624183 0.624183 Ba\n0.624183 0.624183 0.624183 Ba\n0.624183 0.127449 0.624183 Ba\n0.624183 0.624183 0.127449 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Fe\n",
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{
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"created_at": "2022-09-04T14:35:58.412089Z",
"updated_at": "2022-09-04T14:35:58.412121Z",
"structure_string": "Ba1 Mg6 Fe1\n1.0\n7.919457 -0.994347 0.000000\n-4.820858 6.361277 0.000000\n0.000000 0.000000 4.682530\nBa Mg Fe\n1 6 1\ndirect\n0.279797 0.220203 0.750000 Ba\n0.208070 0.804244 0.250000 Mg\n0.695757 0.291930 0.250000 Mg\n0.682601 0.817399 0.250000 Mg\n0.320517 0.673235 0.750000 Mg\n0.826765 0.179483 0.750000 Mg\n0.880336 0.619664 0.750000 Mg\n0.106159 0.393841 0.250000 Fe\n",
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"formula_full": "Ba1 Mg6 Fe1",
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{
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"created_at": "2022-09-04T14:35:49.314228Z",
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"structure_string": "Ba1 Li2 Fe1\n1.0\n4.318235 0.000000 0.000000\n0.000000 4.318235 -0.000000\n-0.000000 -0.000000 4.983329\nBa Li Fe\n1 2 1\ndirect\n0.499999 0.499999 0.500000 Ba\n0.499999 0.000000 0.000000 Li\n0.000000 0.499999 0.000000 Li\n0.000000 0.000000 0.500000 Fe\n",
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{
"id": "jvasp-103726",
"created_at": "2022-09-04T14:36:43.140641Z",
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"structure_string": "Ba1 La1 Fe1 O4\n1.0\n3.868557 0.225011 -6.375269\n-0.111687 3.873485 -6.375269\n-0.206256 -0.225011 7.454344\nBa La Fe O\n1 1 1 4\ndirect\n0.645196 0.645195 -0.000001 Ba\n0.357274 0.357273 -0.000001 La\n0.987571 0.987569 -0.000002 Fe\n0.838511 0.838510 -0.000001 O\n0.193309 0.193309 -0.000000 O\n0.489068 0.989067 0.499998 O\n0.989069 0.489068 0.499999 O\n",
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}