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{
"id": "jvasp-107583",
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"updated_at": "2022-09-04T14:36:58.661013Z",
"structure_string": "Ba2 Mn4 N4\n1.0\n4.397121 -0.000000 4.720846\n4.397122 4.397121 0.000000\n0.000000 -0.000000 9.441692\nBa Mn N\n2 4 4\ndirect\n-0.000000 0.000000 0.250000 Ba\n-0.000000 0.000000 0.750000 Ba\n0.729057 0.500000 0.635472 Mn\n0.270942 0.500000 0.364528 Mn\n0.270942 0.229057 0.864528 Mn\n0.729057 0.770942 0.135472 Mn\n0.680342 0.500000 0.159829 N\n0.319657 0.500000 0.840171 N\n0.319657 0.180343 0.340171 N\n0.680342 0.819657 0.659829 N\n",
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{
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"structure_string": "Ba2 Mn1 N2\n1.0\n3.945725 0.000000 -1.182044\n-0.355748 3.927705 -1.187506\n-0.010732 -0.001521 7.140715\nBa Mn N\n2 1 2\ndirect\n0.142272 0.142272 0.784545 Ba\n0.857726 0.857727 0.215455 Ba\n0.499999 0.499999 0.500000 Mn\n0.632698 0.632698 0.765398 N\n0.367301 0.367301 0.234602 N\n",
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{
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"created_at": "2022-09-04T14:37:11.887216Z",
"updated_at": "2022-09-04T14:37:11.887228Z",
"structure_string": "Ba6 Mn2 N6\n1.0\n4.070851 -7.050921 0.000000\n4.070851 7.050920 0.000000\n0.000000 0.000000 5.553331\nBa Mn N\n6 2 6\ndirect\n0.911630 0.637916 0.750000 Ba\n0.273714 0.911630 0.250000 Ba\n0.637916 0.726286 0.250000 Ba\n0.362083 0.273714 0.750000 Ba\n0.726286 0.088370 0.750000 Ba\n0.088370 0.362083 0.250000 Ba\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.750000 Mn\n0.317151 0.869784 0.750000 N\n0.447367 0.317151 0.250000 N\n0.869784 0.552633 0.250000 N\n0.130215 0.447367 0.750000 N\n0.552633 0.682849 0.750000 N\n0.682849 0.130215 0.250000 N\n",
"nsites": 14,
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"volume": 318.79726015860575,
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"formula_full": "Ba6 Mn2 N6",
"formula_reduced": "Ba3MnN3",
"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-65576",
"created_at": "2022-09-04T14:36:14.466230Z",
"updated_at": "2022-09-04T14:36:14.466245Z",
"structure_string": "Ba1 Na2 Mn1\n1.0\n4.152899 0.000000 0.000000\n0.000000 4.152899 0.000000\n0.000000 -0.000000 8.110162\nBa Na Mn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.188635 Na\n0.000000 0.000000 0.811365 Na\n0.500000 0.500000 0.000000 Mn\n",
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"formula_full": "Ba1 Na2 Mn1",
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},
{
"id": "jvasp-66444",
"created_at": "2022-09-04T14:36:22.452267Z",
"updated_at": "2022-09-04T14:36:22.452293Z",
"structure_string": "Ba1 Na1 Mn1\n1.0\n-0.000000 3.964505 3.964505\n3.964505 0.000000 3.964505\n3.964505 3.964505 -0.000000\nBa Na Mn\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.499999 0.499999 0.499999 Na\n0.000000 0.000000 0.000000 Mn\n",
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},
{
"id": "jvasp-66456",
"created_at": "2022-09-04T14:35:51.647212Z",
"updated_at": "2022-09-04T14:35:51.647238Z",
"structure_string": "Ba4 Mn1 Nb1\n1.0\n-0.000000 4.886652 4.886652\n4.886652 -0.000000 4.886652\n4.886652 4.886652 0.000000\nBa Mn Nb\n4 1 1\ndirect\n0.125006 0.624998 0.624998 Ba\n0.624998 0.624998 0.624998 Ba\n0.624998 0.125006 0.624998 Ba\n0.624998 0.624998 0.125006 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Nb\n",
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"volume": 233.38032053525515,
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"formula_full": "Ba4 Mn1 Nb1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-106849",
"created_at": "2022-09-04T14:36:53.927778Z",
"updated_at": "2022-09-04T14:36:53.927802Z",
"structure_string": "Ba2 Mn1 Nb1 O6\n1.0\n4.997575 -0.000000 2.885351\n1.665858 4.711758 2.885351\n-0.000000 -0.000000 5.770702\nBa Mn Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Nb\n0.751059 0.248940 0.248940 O\n0.248940 0.751060 0.751059 O\n0.248940 0.248940 0.751060 O\n0.751059 0.751060 0.248940 O\n0.248940 0.751060 0.248940 O\n0.751059 0.248940 0.751060 O\n",
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"elements": [
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"chemical_system": "Ba-Mn-Nb-O",
"density": 6.336108108824058,
"density_atomic": 0.0735917372272753,
"volume": 135.88482045364327,
"volume_molar": 8.183175159191668,
"formula_full": "Ba2 Mn1 Nb1 O6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.558522958137931,
"spacegroup": 225
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{
"id": "jvasp-51533",
"created_at": "2022-09-04T14:37:35.384346Z",
"updated_at": "2022-09-04T14:37:35.384378Z",
"structure_string": "Ba3 Mn1 Nb2 O9\n1.0\n2.937845 -5.088497 0.000000\n2.937845 5.088497 0.000000\n0.000000 -0.000000 7.220351\nBa Mn Nb O\n3 1 2 9\ndirect\n0.333332 0.666666 0.334203 Ba\n0.666666 0.333332 0.665797 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mn\n0.333332 0.666666 0.824113 Nb\n0.666666 0.333332 0.175887 Nb\n0.828148 0.656298 0.323748 O\n0.828149 0.171850 0.323748 O\n0.343700 0.171850 0.323748 O\n0.171850 0.828149 0.676252 O\n0.171850 0.343700 0.676252 O\n0.656298 0.828148 0.676252 O\n-0.000001 0.500000 0.000000 O\n0.500000 -0.000001 0.000000 O\n0.499999 0.499999 0.000000 O\n",
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"density": 6.128463455015975,
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"volume": 215.8771657211138,
"volume_molar": 8.66695119228263,
"formula_full": "Ba3 Mn1 Nb2 O9",
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"formula_anonymous": "AB2C3D9",
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"spacegroup": 164
},
{
"id": "jvasp-23235",
"created_at": "2022-09-04T14:37:50.087905Z",
"updated_at": "2022-09-04T14:37:50.087937Z",
"structure_string": "Ba5 Nd8 Mn4 O21\n1.0\n5.572026 0.000000 1.624234\n2.786012 9.945663 0.812117\n0.002711 0.000000 10.360387\nBa Nd Mn O\n5 8 4 21\ndirect\n0.863484 0.674298 0.598733 Ba\n0.462218 0.401267 0.674298 Ba\n0.136516 0.325702 0.401267 Ba\n0.537782 0.598733 0.325702 Ba\n0.000000 0.000000 0.000000 Ba\n0.590903 0.054442 0.763753 Nd\n0.249927 0.913992 0.586155 Nd\n0.645345 0.763753 0.945558 Nd\n0.409097 0.945558 0.236247 Nd\n0.750073 0.086008 0.413845 Nd\n0.163919 0.586154 0.086008 Nd\n0.354656 0.236247 0.054442 Nd\n0.836081 0.413845 0.913992 Nd\n0.041776 0.200470 0.715978 Mn\n0.757755 0.284022 0.200469 Mn\n0.242246 0.715978 0.799531 Mn\n0.958224 0.799530 0.284022 Mn\n0.029030 0.603987 0.337953 O\n0.970971 0.396013 0.662048 O\n0.091668 0.872463 0.408003 O\n0.366983 0.662047 0.603987 O\n0.499671 0.591997 0.872464 O\n0.964133 0.408002 0.127536 O\n0.372134 0.127536 0.591997 O\n0.908332 0.127536 0.591997 O\n0.500329 0.408002 0.127536 O\n0.035867 0.591997 0.872464 O\n0.627866 0.872463 0.408003 O\n0.939014 0.858735 0.773812 O\n0.712826 0.226188 0.858736 O\n0.797750 0.773811 0.141264 O\n0.571561 0.141264 0.226188 O\n0.060986 0.141264 0.226189 O\n0.287174 0.773811 0.141265 O\n0.202250 0.226188 0.858736 O\n0.428439 0.858735 0.773812 O\n0.500000 -0.000000 -0.000000 O\n0.633017 0.337952 0.396013 O\n",
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"formula_full": "Ba5 Nd8 Mn4 O21",
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{
"id": "jvasp-57204",
"created_at": "2022-09-04T14:38:27.557508Z",
"updated_at": "2022-09-04T14:38:27.557532Z",
"structure_string": "Ba1 Nd1 Mn2 O5\n1.0\n3.970078 0.000000 -0.000000\n0.000000 3.970078 0.000000\n0.000000 0.000000 7.672671\nBa Nd Mn O\n1 1 2 5\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.764301 Mn\n0.500000 0.500000 0.235699 Mn\n0.000000 0.500000 0.199373 O\n0.500000 0.000000 0.800627 O\n0.500000 0.000000 0.199373 O\n0.000000 0.500000 0.800627 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Ba1 Nd1 Mn2 O5",
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"spacegroup": 123
},
{
"id": "jvasp-100459",
"created_at": "2022-09-04T14:37:09.276553Z",
"updated_at": "2022-09-04T14:37:09.276858Z",
"structure_string": "Ba1 Nd1 Mn2 O6\n1.0\n3.905367 0.000000 -0.000000\n0.000000 3.905367 -0.000000\n0.000000 -0.000000 7.802637\nBa Nd Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.499999 Ba\n0.000000 0.000000 0.000000 Nd\n0.500001 0.500001 0.753789 Mn\n0.500001 0.500001 0.246211 Mn\n0.500001 0.500001 0.000000 O\n0.000000 0.500001 0.773372 O\n0.500001 0.000000 0.773372 O\n0.000000 0.500001 0.226628 O\n0.500001 0.500001 0.499999 O\n0.500001 0.000000 0.226628 O\n",
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},
{
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"created_at": "2022-09-04T14:37:19.374648Z",
"updated_at": "2022-09-04T14:37:19.374679Z",
"structure_string": "Ba1 Nd1 Mn2 O6\n1.0\n3.905296 0.000000 -0.000000\n0.000000 3.905296 0.000000\n0.000000 0.000000 7.802721\nBa Nd Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.753786 Mn\n0.500000 0.500000 0.246214 Mn\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.773369 O\n0.500000 0.000000 0.773369 O\n0.000000 0.500000 0.226631 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.226631 O\n",
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}
]
}