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"id": "jvasp-85125",
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"structure_string": "Ba1 Fe2 As2\n1.0\n3.804604 0.000000 -1.106044\n-0.321541 3.790993 -1.106044\n-0.053741 -0.058492 6.911760\nBa Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500001 Fe\n0.749999 0.250000 0.500001 Fe\n0.346203 0.346203 0.692406 As\n0.653797 0.653797 0.307595 As\n",
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"structure_string": "Ba4 Fe1 Br1\n1.0\n0.000000 4.985081 4.985081\n4.985081 0.000000 4.985081\n4.985081 4.985081 -0.000000\nBa Fe Br\n4 1 1\ndirect\n0.123488 0.625504 0.625504 Ba\n0.625504 0.625504 0.625504 Ba\n0.625504 0.123488 0.625504 Ba\n0.625504 0.625504 0.123488 Ba\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Br\n",
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"volume": 247.7688206555906,
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"formula_full": "Ba4 Fe1 Br1",
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{
"id": "jvasp-64048",
"created_at": "2022-09-04T14:35:54.564478Z",
"updated_at": "2022-09-04T14:35:54.564495Z",
"structure_string": "Ba4 Fe1 Cl1\n1.0\n0.000000 4.953491 4.953491\n4.953491 -0.000000 4.953491\n4.953491 4.953491 -0.000000\nBa Fe Cl\n4 1 1\ndirect\n0.123829 0.625390 0.625390 Ba\n0.625390 0.625390 0.625390 Ba\n0.625390 0.123829 0.625390 Ba\n0.625390 0.625390 0.123829 Ba\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
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"elements": [
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"volume": 243.08834140639587,
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"spacegroup": 216
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{
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"created_at": "2022-09-04T14:36:11.365222Z",
"updated_at": "2022-09-04T14:36:11.365252Z",
"structure_string": "Ba4 Fe1 Co1\n1.0\n0.000000 4.885287 4.885287\n4.885287 0.000000 4.885287\n4.885287 4.885287 -0.000000\nBa Fe Co\n4 1 1\ndirect\n0.125235 0.624922 0.624922 Ba\n0.624922 0.624922 0.624922 Ba\n0.624922 0.125235 0.624922 Ba\n0.624922 0.624922 0.125235 Ba\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Co\n",
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"elements": [
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"formula_full": "Ba4 Fe1 Co1",
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{
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"created_at": "2022-09-04T14:36:21.162387Z",
"updated_at": "2022-09-04T14:36:21.162408Z",
"structure_string": "Ba4 Fe1 Cu1\n1.0\n0.000000 5.101239 5.101239\n5.101239 -0.000000 5.101239\n5.101239 5.101239 -0.000000\nBa Fe Cu\n4 1 1\ndirect\n0.123360 0.625547 0.625547 Ba\n0.625547 0.625547 0.625547 Ba\n0.625547 0.123360 0.625547 Ba\n0.625547 0.625547 0.123360 Ba\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Cu\n",
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"spacegroup": 216
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{
"id": "jvasp-34347",
"created_at": "2022-09-04T14:37:17.253317Z",
"updated_at": "2022-09-04T14:37:17.253346Z",
"structure_string": "Ba2 Fe2 F8\n1.0\n4.142437 0.000000 -1.180606\n0.000000 5.803244 0.000000\n-0.046989 -0.000000 7.692794\nBa Fe F\n2 2 8\ndirect\n0.852405 0.969881 0.704809 Ba\n0.147595 0.469882 0.295190 Ba\n0.411417 0.505749 0.822833 Fe\n0.588584 0.005749 0.177166 Fe\n0.919712 0.508311 0.839422 F\n0.080288 0.008311 0.160577 F\n0.469116 0.842747 0.938232 F\n0.530884 0.342748 0.061767 F\n0.699898 0.212039 0.399794 F\n0.300103 0.712038 0.600205 F\n0.673220 0.733670 0.346440 F\n0.326780 0.233670 0.653559 F\n",
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"elements": [
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"F"
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"density": 4.842220064208002,
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"volume": 184.60954252926302,
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"formula_full": "Ba2 Fe2 F8",
"formula_reduced": "BaFeF4",
"formula_anonymous": "ABC4",
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"spacegroup": 36
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{
"id": "jvasp-66316",
"created_at": "2022-09-04T14:36:15.687532Z",
"updated_at": "2022-09-04T14:36:15.687551Z",
"structure_string": "Ba4 Fe1 Ge1\n1.0\n0.000000 4.852911 4.852911\n4.852911 -0.000000 4.852911\n4.852911 4.852911 0.000000\nBa Fe Ge\n4 1 1\ndirect\n0.124232 0.625256 0.625256 Ba\n0.625256 0.625256 0.625256 Ba\n0.625256 0.124232 0.625256 Ba\n0.625256 0.625256 0.124232 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Ge\n",
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"formula_full": "Ba4 Fe1 Ge1",
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{
"id": "jvasp-66236",
"created_at": "2022-09-04T14:36:20.555001Z",
"updated_at": "2022-09-04T14:36:20.555027Z",
"structure_string": "Ba2 Fe1 Ge1\n1.0\n0.000000 3.932116 3.932116\n3.932116 -0.000000 3.932116\n3.932116 3.932116 -0.000000\nBa Fe Ge\n2 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ge\n",
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"volume": 121.59310804776109,
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"formula_full": "Ba2 Fe1 Ge1",
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},
{
"id": "jvasp-66167",
"created_at": "2022-09-04T14:35:46.916168Z",
"updated_at": "2022-09-04T14:35:46.916191Z",
"structure_string": "Ba4 Fe1 Hg1\n1.0\n-0.000000 4.908238 4.908238\n4.908238 0.000000 4.908238\n4.908238 4.908238 0.000000\nBa Fe Hg\n4 1 1\ndirect\n0.125954 0.624682 0.624682 Ba\n0.624682 0.624682 0.624682 Ba\n0.624682 0.125954 0.624682 Ba\n0.624682 0.624682 0.125954 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Hg\n",
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"volume": 236.48676261867146,
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"formula_full": "Ba4 Fe1 Hg1",
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{
"id": "jvasp-68948",
"created_at": "2022-09-04T14:36:06.878334Z",
"updated_at": "2022-09-04T14:36:06.878347Z",
"structure_string": "Ba1 Fe1 Hg4\n1.0\n0.000000 4.323376 4.323376\n4.323376 -0.000000 4.323376\n4.323376 4.323376 -0.000000\nBa Fe Hg\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Fe\n0.122167 0.625945 0.625945 Hg\n0.625945 0.625945 0.625945 Hg\n0.625945 0.122167 0.625945 Hg\n0.625945 0.625945 0.122167 Hg\n",
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{
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"created_at": "2022-09-04T14:36:06.469098Z",
"updated_at": "2022-09-04T14:36:06.469126Z",
"structure_string": "Ba1 Fe1 Ir2\n1.0\n-2.095856 2.095856 4.233968\n2.095856 -2.095856 4.233968\n2.095856 2.095856 -4.233968\nBa Fe Ir\n1 1 2\ndirect\n0.250000 0.750001 0.500001 Ba\n0.750001 0.250000 0.500001 Fe\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n",
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