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{
"id": "jvasp-26526",
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"structure_string": "Ba2 Fe2 S2 O1 F2\n1.0\n4.019145 0.002279 -0.830363\n-0.173833 4.015262 -0.830722\n-0.011514 -0.011502 10.086259\nBa Fe S O F\n2 2 2 1 2\ndirect\n0.335103 0.335108 0.670208 Ba\n0.664887 0.664888 0.329795 Ba\n0.500040 0.999999 0.999998 Fe\n0.999997 0.500017 0.000002 Fe\n0.914558 0.914564 0.829094 S\n0.085430 0.085432 0.170907 S\n0.499994 0.499998 -0.000002 O\n0.750001 0.250001 0.500005 F\n0.249990 0.749995 0.499997 F\n",
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"structure_string": "Ba2 Fe4 As1 P3\n1.0\n6.781036 0.014114 0.000000\n-4.596183 4.985754 0.000000\n0.000000 -0.000000 5.457332\nBa Fe As P\n2 4 1 3\ndirect\n0.495619 0.504380 0.500000 Ba\n0.996902 0.003098 -0.000000 Ba\n0.505211 0.002267 0.246009 Fe\n0.997733 0.494787 0.753991 Fe\n0.997733 0.494787 0.246009 Fe\n0.505211 0.002267 0.753991 Fe\n0.151007 0.848992 0.500000 As\n0.661100 0.338899 -0.000000 P\n0.338144 0.661855 -0.000000 P\n0.837241 0.162758 0.500000 P\n",
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"density": 5.981405663799342,
"density_atomic": 0.05409538552823249,
"volume": 184.8586511095476,
"volume_molar": 11.132448176854256,
"formula_full": "Ba2 Fe4 As1 P3",
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"spacegroup": 38
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{
"id": "jvasp-97023",
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"structure_string": "Ba2 Fe4 As4\n1.0\n3.961794 0.000000 -0.000000\n0.000000 3.961794 -0.000000\n0.000000 -0.000000 12.639004\nBa Fe As\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.499999 0.499999 0.500000 Ba\n0.499999 0.000000 0.250000 Fe\n0.000000 0.499999 0.750000 Fe\n0.499999 0.000000 0.750000 Fe\n0.000000 0.499999 0.250000 Fe\n0.000000 0.000000 0.346220 As\n0.499999 0.499999 0.846220 As\n0.000000 0.000000 0.653780 As\n0.499999 0.499999 0.153780 As\n",
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"formula_full": "Ba2 Fe4 As4",
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{
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"created_at": "2022-09-04T14:35:53.630750Z",
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"structure_string": "Ba2 Fe4 N4\n1.0\n4.298575 0.000000 4.645200\n4.298575 4.298575 0.000000\n-0.000000 -0.000000 9.290400\nBa Fe N\n2 4 4\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.730994 0.500001 0.634504 Fe\n0.269005 0.500001 0.365497 Fe\n0.269006 0.230994 0.865497 Fe\n0.730993 0.769007 0.134504 Fe\n0.680549 0.500001 0.159725 N\n0.319449 0.500001 0.840275 N\n0.319450 0.180550 0.340275 N\n0.680549 0.819451 0.659726 N\n",
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{
"id": "jvasp-56694",
"created_at": "2022-09-04T14:38:33.512478Z",
"updated_at": "2022-09-04T14:38:33.512511Z",
"structure_string": "Ba2 Fe4 P4 O14 F4\n1.0\n4.587583 0.000000 0.000000\n0.000000 6.929157 0.000000\n0.000000 0.000000 11.844402\nBa Fe P O F\n2 4 4 14 4\ndirect\n0.381628 0.000000 0.000000 Ba\n0.618372 0.500000 0.500000 Ba\n0.000000 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 Fe\n0.000000 0.250000 0.250000 Fe\n0.000000 0.750000 0.250000 Fe\n0.512426 0.000000 0.374871 P\n0.487574 0.500000 0.874871 P\n0.512426 0.000000 0.625129 P\n0.487574 0.500000 0.125129 P\n0.249347 0.000000 0.704195 O\n0.750652 0.500000 0.795805 O\n0.367339 0.000000 0.500000 O\n0.632660 0.500000 0.000000 O\n0.306432 0.684128 0.865838 O\n0.306432 0.315872 0.134162 O\n0.693567 0.184128 0.365838 O\n0.306432 0.315872 0.865838 O\n0.249347 0.000000 0.295805 O\n0.693567 0.815872 0.365838 O\n0.693567 0.815872 0.634162 O\n0.306432 0.684128 0.134162 O\n0.750652 0.500000 0.204195 O\n0.693567 0.184128 0.634162 O\n0.864244 0.000000 0.864552 F\n0.135755 0.500000 0.635448 F\n0.135755 0.500000 0.364552 F\n0.864244 0.000000 0.135448 F\n",
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{
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"created_at": "2022-09-04T14:38:41.683198Z",
"updated_at": "2022-09-04T14:38:41.683223Z",
"structure_string": "Ba2 Fe4 S4 O2\n1.0\n3.932208 -0.000040 -0.000041\n-0.000006 6.561687 0.008183\n0.000042 -0.011587 9.566866\nBa Fe S O\n2 4 4 2\ndirect\n0.499988 0.005220 0.499997 Ba\n-0.000008 0.994780 0.000003 Ba\n0.500007 0.386676 0.818565 Fe\n0.500008 0.386693 0.181401 Fe\n-0.000013 0.613307 0.318599 Fe\n-0.000015 0.613324 0.681435 Fe\n0.500002 0.741527 0.792815 S\n0.500000 0.741528 0.207212 S\n0.000016 0.258472 0.292788 S\n0.000019 0.258473 0.707185 S\n0.500007 0.267361 0.999991 O\n-0.000018 0.732639 0.500010 O\n",
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"structure_string": "Ba2 Fe4 S6\n1.0\n5.164670 -0.000000 -0.000000\n0.000000 6.693723 -1.477105\n-0.000000 0.172292 6.852597\nBa Fe S\n2 4 6\ndirect\n0.250000 0.320962 0.679038 Ba\n0.750000 0.679037 0.320962 Ba\n0.000000 0.854433 0.854433 Fe\n0.000000 0.145566 0.145566 Fe\n0.500000 0.145566 0.145566 Fe\n0.500000 0.854433 0.854433 Fe\n0.750000 0.178741 0.402868 S\n0.250000 0.821258 0.597132 S\n0.250000 0.402867 0.178741 S\n0.750000 0.597132 0.821258 S\n0.750000 0.112497 0.887503 S\n0.250000 0.887503 0.112496 S\n",
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{
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"structure_string": "Ba2 Ga1 Bi1\n1.0\n0.000000 4.213016 4.213016\n4.213016 -0.000000 4.213016\n4.213016 4.213016 -0.000000\nBa Ga Bi\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750001 0.750001 Ba\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Bi\n",
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{
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"structure_string": "Ba2 Ga1 Hg1\n1.0\n-17.219116 -0.000000 -9.941462\n-10.003705 -0.483360 -2.555998\n-8.846416 2.789948 -4.560482\nBa Ga Hg\n2 1 1\ndirect\n0.838703 0.000001 0.000000 Ba\n0.161296 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000001 0.000000 Hg\n",
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{
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{
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]
}