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{
"id": "jvasp-12973",
"created_at": "2022-09-04T14:36:50.612581Z",
"updated_at": "2022-09-04T14:36:50.612595Z",
"structure_string": "Ba2 Pd4 S8\n1.0\n0.000000 6.773185 0.022068\n6.836409 0.000000 0.000000\n0.000000 -2.537291 -6.824455\nBa Pd S\n2 4 8\ndirect\n0.280748 0.250000 0.490881 Ba\n0.719251 0.750000 0.509119 Ba\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.480987 0.750000 0.986861 Pd\n0.519012 0.250000 0.013138 Pd\n0.369997 0.496555 0.147049 S\n0.630002 0.996555 0.852950 S\n0.630002 0.503445 0.852950 S\n0.369997 0.003445 0.147049 S\n0.027211 0.250000 0.786209 S\n0.972788 0.750000 0.213790 S\n0.207209 0.750000 0.495409 S\n0.792790 0.250000 0.504590 S\n",
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{
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"structure_string": "Ba2 Pd2 Se4 O12\n1.0\n4.879820 0.014510 0.080706\n2.053997 4.426505 0.080706\n-0.098045 -0.062796 16.043808\nBa Pd Se O\n2 2 4 12\ndirect\n0.470714 0.529286 0.750000 Ba\n0.529286 0.470714 0.250000 Ba\n0.500000 0.500000 0.500000 Pd\n0.500000 0.500001 0.000000 Pd\n0.873932 0.849108 0.590131 Se\n0.150892 0.126067 0.909869 Se\n0.126067 0.150892 0.409869 Se\n0.849108 0.873933 0.090131 Se\n0.757406 0.333594 0.897520 O\n0.666406 0.242593 0.602481 O\n0.838593 0.242627 0.079313 O\n0.757373 0.161407 0.420688 O\n0.161407 0.757373 0.920688 O\n0.249668 0.122019 0.807520 O\n0.750331 0.877982 0.192481 O\n0.122019 0.249669 0.307520 O\n0.333594 0.757407 0.397520 O\n0.877980 0.750332 0.692481 O\n0.242626 0.838593 0.579313 O\n0.242593 0.666407 0.102481 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Ba2 Pd2 Se4 O12",
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{
"id": "jvasp-22383",
"created_at": "2022-09-04T14:38:33.850769Z",
"updated_at": "2022-09-04T14:38:33.850792Z",
"structure_string": "Ba4 P4 Ir4\n1.0\n6.549196 0.000000 -0.000000\n-0.000000 6.549196 -0.000000\n0.000000 0.000000 6.549196\nBa P Ir\n4 4 4\ndirect\n0.626162 0.373838 0.873839 Ba\n0.373838 0.873839 0.626162 Ba\n0.126162 0.126162 0.126162 Ba\n0.873839 0.626162 0.373838 Ba\n0.155452 0.344549 0.655452 P\n0.655452 0.155452 0.344549 P\n0.344549 0.655452 0.155452 P\n0.844549 0.844549 0.844549 P\n0.595688 0.904313 0.095688 Ir\n0.095688 0.595688 0.904313 Ir\n0.404313 0.404313 0.404313 Ir\n0.904313 0.095688 0.595688 Ir\n",
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"elements": [
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"chemical_system": "Ba-Ir-P",
"density": 8.524556459394153,
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"volume": 280.90790687155476,
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"formula_full": "Ba4 P4 Ir4",
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"formula_anonymous": "ABC",
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"spacegroup": 198
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{
"id": "jvasp-16406",
"created_at": "2022-09-04T14:38:17.545843Z",
"updated_at": "2022-09-04T14:38:17.545869Z",
"structure_string": "Ba1 P2 Ir2\n1.0\n3.831631 0.000000 -1.147449\n-0.343623 3.816191 -1.147449\n-0.002734 -0.002992 6.962002\nBa P Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.647383 0.647382 0.294764 P\n0.352619 0.352618 0.705236 P\n0.750001 0.250000 0.500000 Ir\n0.250001 0.750000 0.500000 Ir\n",
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"elements": [
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"density": 9.523782064781914,
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"formula_full": "Ba1 P2 Ir2",
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"spacegroup": 139
},
{
"id": "jvasp-65570",
"created_at": "2022-09-04T14:36:03.798982Z",
"updated_at": "2022-09-04T14:36:03.799013Z",
"structure_string": "Ba1 P1 Ir2\n1.0\n4.316068 0.000000 0.000000\n0.000000 4.316068 -0.000000\n0.000000 -0.000000 4.311643\nBa P Ir\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 P\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n",
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"elements": [
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"volume": 80.3191957783066,
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"spacegroup": 123
},
{
"id": "jvasp-109924",
"created_at": "2022-09-04T14:38:19.320506Z",
"updated_at": "2022-09-04T14:38:19.320533Z",
"structure_string": "Ba1 Pm3\n1.0\n4.882636 0.058785 -4.251447\n-0.974186 4.784826 -4.251447\n-0.047436 -0.058785 6.474001\nBa Pm\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Pm\n0.249999 0.750000 0.499999 Pm\n0.500000 0.500001 0.000000 Pm\n",
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"volume": 149.2031575667989,
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{
"id": "jvasp-97365",
"created_at": "2022-09-04T14:35:50.947178Z",
"updated_at": "2022-09-04T14:35:50.947213Z",
"structure_string": "Ba4 P8 O24\n1.0\n4.525297 0.000000 0.000000\n0.000000 8.341554 0.000000\n0.000000 0.000000 13.408909\nBa P O\n4 8 24\ndirect\n0.738010 0.805324 0.871878 Ba\n0.261991 0.694676 0.371878 Ba\n0.238010 0.194676 0.628122 Ba\n0.761991 0.305324 0.128122 Ba\n0.291857 0.780219 0.644271 P\n0.791858 0.219780 0.855729 P\n0.208143 0.280220 0.355729 P\n0.708143 0.719780 0.144271 P\n0.788220 0.571503 0.595991 P\n0.711781 0.071503 0.404009 P\n0.211781 0.928496 0.095991 P\n0.288219 0.428497 0.904009 P\n0.378628 0.109266 0.365260 O\n0.727174 0.631257 0.047398 O\n0.227174 0.368742 0.452602 O\n0.772827 0.131258 0.952602 O\n0.272827 0.868742 0.547398 O\n0.878629 0.890734 0.134740 O\n0.780577 0.908157 0.365401 O\n0.380916 0.792297 0.164987 O\n0.280576 0.091842 0.134599 O\n0.719425 0.408158 0.634599 O\n0.219424 0.591842 0.865401 O\n0.751684 0.614902 0.488652 O\n0.251684 0.385097 0.011348 O\n0.748317 0.114903 0.511348 O\n0.121372 0.609265 0.634740 O\n0.248317 0.885097 0.988652 O\n0.287083 0.371944 0.263159 O\n0.712918 0.128055 0.763159 O\n0.212917 0.871944 0.736841 O\n0.619084 0.707702 0.664987 O\n0.119084 0.292298 0.835013 O\n0.880917 0.207702 0.335013 O\n0.787084 0.628055 0.236841 O\n0.621372 0.390734 0.865260 O\n",
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"elements": [
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"density": 3.8747374044522562,
"density_atomic": 0.07112380851675432,
"volume": 506.1596215213875,
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"formula_full": "Ba4 P8 O24",
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{
"id": "jvasp-16706",
"created_at": "2022-09-04T14:37:47.356255Z",
"updated_at": "2022-09-04T14:37:47.356287Z",
"structure_string": "Ba1 P2 Os2\n1.0\n3.906296 -0.000000 -1.225327\n-0.384361 3.887340 -1.225327\n-0.020999 -0.023177 6.772280\nBa P Os\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.654270 0.654269 0.308539 P\n0.345731 0.345730 0.691460 P\n0.750001 0.250000 0.500000 Os\n0.250000 0.750000 0.500000 Os\n",
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"density": 9.381314523511449,
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"formula_full": "Ba1 P2 Os2",
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"spacegroup": 139
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{
"id": "jvasp-16033",
"created_at": "2022-09-04T14:36:55.136492Z",
"updated_at": "2022-09-04T14:36:55.136513Z",
"structure_string": "Ba1 P2 Pd2\n1.0\n4.299986 0.000000 -0.000000\n0.000000 4.299986 0.000000\n0.000000 0.000000 5.698306\nBa P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.715257 P\n0.500000 0.500000 0.284744 P\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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"formula_full": "Ba1 P2 Pd2",
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},
{
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"created_at": "2022-09-04T14:37:40.325074Z",
"updated_at": "2022-09-04T14:37:40.325100Z",
"structure_string": "Ba4 P4 Pt4\n1.0\n6.613543 -0.000000 -0.000000\n0.000000 6.613543 0.000000\n0.000000 0.000000 6.613543\nBa P Pt\n4 4 4\ndirect\n0.640125 0.359875 0.859875 Ba\n0.359875 0.859875 0.640125 Ba\n0.140125 0.140125 0.140125 Ba\n0.859875 0.640125 0.359875 Ba\n0.582103 0.917896 0.082104 P\n0.082104 0.582103 0.917896 P\n0.917896 0.082104 0.582103 P\n0.417896 0.417896 0.417896 P\n0.151595 0.348405 0.651595 Pt\n0.651595 0.151595 0.348405 Pt\n0.848404 0.848404 0.848404 Pt\n0.348405 0.651595 0.151595 Pt\n",
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"formula_full": "Ba4 P4 Pt4",
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{
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"created_at": "2022-09-04T14:38:12.174720Z",
"updated_at": "2022-09-04T14:38:12.174747Z",
"structure_string": "Ba2 Pr4 Cu2 O10\n1.0\n6.798619 -0.000000 -0.000000\n0.000000 6.798619 0.000000\n0.000000 0.000000 5.887822\nBa Pr Cu O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.327739 0.827739 0.500000 Pr\n0.827739 0.672261 0.500000 Pr\n0.172261 0.327739 0.500000 Pr\n0.672261 0.172261 0.500000 Pr\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.860870 0.360870 0.758765 O\n0.360870 0.139131 0.758765 O\n0.639131 0.860870 0.758765 O\n0.139131 0.639131 0.758765 O\n0.139131 0.639131 0.241234 O\n0.360870 0.139131 0.241234 O\n0.860870 0.360870 0.241234 O\n0.000000 0.000000 0.500000 O\n0.639131 0.860870 0.241234 O\n0.500000 0.500000 0.500000 O\n",
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"volume": 272.14231779134934,
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"formula_full": "Ba2 Pr4 Cu2 O10",
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{
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"structure_string": "Ba2 Pr4 Fe2 S10\n1.0\n7.082156 -0.000000 -3.536659\n-1.766122 6.858407 -3.536659\n-0.045534 -0.058745 8.768153\nBa Pr Fe S\n2 4 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.750001 0.750000 0.500000 Ba\n0.338842 0.161158 0.000000 Pr\n0.161158 0.661158 0.000000 Pr\n0.661159 0.838842 0.000000 Pr\n0.838843 0.338842 0.000000 Pr\n0.250001 0.750000 0.500000 Fe\n0.750001 0.250000 0.500000 Fe\n0.500001 0.500000 0.000000 S\n0.488232 0.988231 0.274176 S\n0.988232 0.785945 0.274176 S\n0.285946 0.488231 0.274176 S\n0.011770 0.214055 0.725824 S\n0.714056 0.511769 0.725824 S\n0.511770 0.011769 0.725824 S\n0.214056 0.714055 0.725824 S\n0.785946 0.285945 0.274176 S\n0.000000 0.000000 0.000000 S\n",
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"volume": 422.9466375030952,
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"formula_full": "Ba2 Pr4 Fe2 S10",
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]
}