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{
"id": "jvasp-65455",
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"updated_at": "2022-09-04T14:36:12.509066Z",
"structure_string": "Ba1 Fe1 Os1\n1.0\n0.000000 3.370730 3.370730\n3.370730 0.000000 3.370730\n3.370730 3.370730 0.000000\nBa Fe Os\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Os\n",
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{
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"structure_string": "Ba1 Fe2 P2\n1.0\n3.672589 -0.000000 -1.083069\n-0.319403 3.658674 -1.083069\n-0.009131 -0.009963 6.737280\nBa Fe P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250001 0.750000 0.500000 Fe\n0.750001 0.250000 0.500000 Fe\n0.660727 0.660726 0.321454 P\n0.339274 0.339274 0.678546 P\n",
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{
"id": "jvasp-65403",
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"structure_string": "Ba1 Fe1 Pd2\n1.0\n4.695665 0.000000 0.000000\n0.000000 4.695665 0.000000\n0.000000 0.000000 3.823892\nBa Fe Pd\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500001 0.500001 0.500000 Fe\n0.000000 0.500001 -0.000000 Pd\n0.500001 0.000000 0.000000 Pd\n",
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{
"id": "jvasp-69161",
"created_at": "2022-09-04T14:35:42.915886Z",
"updated_at": "2022-09-04T14:35:42.915909Z",
"structure_string": "Ba1 Fe1 Pt2\n1.0\n-2.333294 2.333294 3.909506\n2.333294 -2.333294 3.909506\n2.333294 2.333294 -3.909506\nBa Fe Pt\n1 1 2\ndirect\n0.250000 0.749999 0.499999 Ba\n0.749999 0.250000 0.499999 Fe\n0.000000 0.000000 0.000000 Pt\n0.500001 0.500001 0.000000 Pt\n",
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"volume": 85.13748246689953,
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"spacegroup": 139
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{
"id": "jvasp-18452",
"created_at": "2022-09-04T14:36:42.387443Z",
"updated_at": "2022-09-04T14:36:42.387462Z",
"structure_string": "Ba1 Fe2 S4\n1.0\n4.559477 -0.000000 2.222141\n2.279738 5.322863 1.111071\n-0.052240 -0.000000 5.895915\nBa Fe S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750001 0.500000 0.500000 Fe\n0.250000 0.500000 0.500000 Fe\n0.388417 0.413655 0.809512 S\n0.197928 0.190489 0.413655 S\n0.802073 0.809511 0.586345 S\n0.611584 0.586345 0.190489 S\n",
"nsites": 7,
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"density": 4.359398176605016,
"density_atomic": 0.04870966589596671,
"volume": 143.7086432690892,
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"formula_full": "Ba1 Fe2 S4",
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{
"id": "jvasp-53662",
"created_at": "2022-09-04T14:35:49.251920Z",
"updated_at": "2022-09-04T14:35:49.251950Z",
"structure_string": "Ba1 Fe2 S4\n1.0\n4.592651 0.170508 2.427811\n2.135000 5.620024 1.131933\n-0.290983 0.082239 6.110051\nBa Fe S\n1 2 4\ndirect\n0.750000 -0.000047 0.000047 Ba\n0.250000 0.499940 0.500060 Fe\n0.750000 0.500058 0.499942 Fe\n0.154059 0.500020 0.192120 S\n0.345941 0.807880 0.499979 S\n0.654069 0.192133 0.499983 S\n0.845931 0.500016 0.807867 S\n",
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{
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"structure_string": "Ba1 Fe2 S4\n1.0\n5.072555 0.019576 0.017261\n2.514560 5.333228 0.007152\n2.517406 0.010753 5.332671\nBa Fe S\n1 2 4\ndirect\n0.985678 -0.000004 -0.000006 Ba\n0.235879 0.500015 0.500010 Fe\n0.735892 0.499993 0.499993 Fe\n0.183640 0.413824 0.190534 S\n0.374283 0.809487 0.413850 S\n0.597501 0.190513 0.586146 S\n0.788133 0.586174 0.809471 S\n",
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{
"id": "jvasp-94838",
"created_at": "2022-09-04T14:35:57.994673Z",
"updated_at": "2022-09-04T14:35:57.994693Z",
"structure_string": "Ba1 Fe2 Se4\n1.0\n0.000000 -0.000000 -5.249116\n-3.958415 3.958416 -2.624558\n3.958416 3.958415 -2.624558\nBa Fe Se\n1 2 4\ndirect\n0.500000 0.000000 0.000000 Ba\n0.750001 0.499999 0.500001 Fe\n0.250001 0.499999 0.500001 Fe\n0.297461 0.819000 0.586080 Se\n0.702541 0.180998 0.413921 Se\n0.883540 0.413920 0.819001 Se\n0.116461 0.586079 0.181000 Se\n",
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"volume": 164.49735645554276,
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"formula_full": "Ba1 Fe2 Se4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 87
},
{
"id": "jvasp-89051",
"created_at": "2022-09-04T14:36:20.530974Z",
"updated_at": "2022-09-04T14:36:20.531011Z",
"structure_string": "Ba4 Fe4 Si16 O40\n1.0\n7.587738 0.000000 0.000000\n-0.000000 7.587738 -0.000000\n0.000000 0.000000 16.266417\nBa Fe Si O\n4 4 16 40\ndirect\n0.250000 0.750000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.250000 0.250000 0.089352 Fe\n0.750000 0.750000 0.410648 Fe\n0.750000 0.750000 0.910649 Fe\n0.250000 0.250000 0.589352 Fe\n0.935301 0.517375 0.653904 Si\n0.564699 0.982626 0.653904 Si\n0.017375 0.435301 0.846096 Si\n0.517375 0.564699 0.653904 Si\n0.982626 0.935301 0.653904 Si\n0.435301 0.482626 0.846096 Si\n0.064699 0.017375 0.846096 Si\n0.482626 0.064699 0.846096 Si\n0.435301 0.017375 0.346096 Si\n0.982626 0.564699 0.153904 Si\n0.482626 0.435301 0.346096 Si\n0.017375 0.064699 0.346096 Si\n0.935301 0.982626 0.153904 Si\n0.564699 0.517375 0.153904 Si\n0.517375 0.935301 0.153904 Si\n0.064699 0.482626 0.346096 Si\n0.501706 0.721428 0.136074 O\n0.998295 0.778572 0.136074 O\n0.221428 0.001706 0.363926 O\n0.721428 0.998295 0.136074 O\n0.778572 0.501706 0.136074 O\n0.498295 0.221428 0.363926 O\n0.278572 0.498295 0.363926 O\n0.998295 0.721428 0.636074 O\n0.026750 0.386110 0.589304 O\n0.471793 0.528208 0.750000 O\n0.473250 0.113890 0.589304 O\n0.886110 0.526750 0.910696 O\n0.386110 0.473250 0.589304 O\n0.113890 0.026750 0.589304 O\n0.973250 0.886110 0.910696 O\n0.526750 0.613890 0.910696 O\n0.613890 0.973250 0.910696 O\n0.973250 0.613890 0.410696 O\n0.526750 0.886110 0.410696 O\n0.113890 0.473250 0.089304 O\n0.613890 0.526750 0.410696 O\n0.886110 0.973250 0.410696 O\n0.026750 0.113890 0.089304 O\n0.028207 0.971793 0.750000 O\n0.473250 0.386110 0.089304 O\n0.386110 0.026750 0.089304 O\n0.501706 0.778572 0.636074 O\n0.221428 0.498295 0.863926 O\n0.721428 0.501706 0.636074 O\n0.778572 0.998295 0.636074 O\n0.001706 0.221428 0.863926 O\n0.498295 0.278572 0.863926 O\n0.278572 0.001706 0.863926 O\n0.471793 0.971793 0.250000 O\n0.528208 0.471793 0.250000 O\n0.971793 0.028207 0.250000 O\n0.028207 0.528208 0.250000 O\n0.528208 0.028207 0.750000 O\n0.001706 0.278572 0.363926 O\n0.971793 0.471793 0.750000 O\n",
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"density_atomic": 0.06833818172871135,
"volume": 936.5189178440093,
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"formula_full": "Ba4 Fe4 Si16 O40",
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{
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"structure_string": "Ba2 Fe2 Si8 O20\n1.0\n7.649498 -0.000013 -0.000022\n-0.000013 7.649516 -0.000014\n-0.000022 -0.000014 7.974351\nBa Fe Si O\n2 2 8 20\ndirect\n0.250000 0.750001 0.000001 Ba\n0.750000 0.250000 0.000000 Ba\n0.750000 0.750001 0.829142 Fe\n0.250001 0.250000 0.170859 Fe\n0.541245 0.958756 0.304057 Si\n0.458755 0.041245 0.695943 Si\n0.041244 0.458757 0.695945 Si\n0.041244 0.041244 0.695944 Si\n0.958757 0.958757 0.304056 Si\n0.458756 0.458757 0.695944 Si\n0.541245 0.541244 0.304057 Si\n0.958757 0.541244 0.304056 Si\n0.998710 0.750001 0.269702 O\n0.932391 0.932393 0.831563 O\n0.000001 0.000001 0.500000 O\n0.567611 0.567611 0.831562 O\n0.498712 0.250001 0.730301 O\n0.500000 0.000001 0.500000 O\n0.250001 0.498713 0.730300 O\n0.432391 0.432390 0.168437 O\n0.750000 0.501288 0.269701 O\n0.001291 0.250001 0.730300 O\n0.432391 0.067609 0.168438 O\n0.567610 0.932392 0.831562 O\n0.067610 0.432391 0.168438 O\n0.501289 0.750000 0.269700 O\n0.000000 0.500001 0.500001 O\n0.932391 0.567610 0.831563 O\n0.750001 0.998712 0.269701 O\n0.067610 0.067608 0.168436 O\n0.250000 0.001290 0.730300 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Ba2 Fe2 Si8 O20",
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{
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"created_at": "2022-09-04T14:37:54.746704Z",
"updated_at": "2022-09-04T14:37:54.746725Z",
"structure_string": "Ba1 Ga2\n1.0\n2.221800 -3.848271 -0.000000\n2.221800 3.848271 -0.000000\n-0.000000 0.000000 5.092719\nBa Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n",
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},
{
"id": "jvasp-57069",
"created_at": "2022-09-04T14:37:45.294818Z",
"updated_at": "2022-09-04T14:37:45.294847Z",
"structure_string": "Ba2 Ga4 B4 O14\n1.0\n5.844336 -0.000000 -0.000000\n-0.000000 7.050121 -2.116898\n-0.000000 0.022333 7.361043\nBa Ga B O\n2 4 4 14\ndirect\n0.750000 0.195753 0.195753 Ba\n0.250000 0.804247 0.804246 Ba\n0.750000 0.126590 0.709797 Ga\n0.250000 0.290202 0.873410 Ga\n0.750000 0.709797 0.126590 Ga\n0.250000 0.873410 0.290202 Ga\n0.250000 0.504818 0.282474 B\n0.750000 0.495182 0.717525 B\n0.750000 0.717525 0.495182 B\n0.250000 0.282474 0.504818 B\n0.750000 0.585949 0.319902 O\n0.750000 0.905697 0.507835 O\n0.750000 0.507835 0.905697 O\n0.250000 0.680097 0.414050 O\n0.250000 0.094303 0.492164 O\n0.250000 0.334405 0.334405 O\n0.750000 0.665594 0.665594 O\n0.500000 0.867494 0.132506 O\n0.750000 0.319902 0.585949 O\n0.000000 0.867494 0.132506 O\n0.250000 0.414050 0.680097 O\n0.500000 0.132506 0.867494 O\n0.000000 0.132506 0.867494 O\n0.250000 0.492164 0.094303 O\n",
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]
}