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{
"id": "jvasp-12308",
"created_at": "2022-09-04T14:38:15.128761Z",
"updated_at": "2022-09-04T14:38:15.128794Z",
"structure_string": "Ba2 Pb2 O6\n1.0\n5.288255 0.007132 3.045764\n3.490653 5.039734 0.042154\n-0.009239 0.013625 6.130667\nBa Pb O\n2 2 6\ndirect\n0.994354 0.255636 0.255637 Ba\n0.005645 0.744363 0.744363 Ba\n0.499999 0.000000 0.500000 Pb\n0.500000 0.499999 -0.000000 Pb\n0.429829 0.820083 0.820083 O\n0.570169 0.179917 0.179917 O\n-0.000000 0.710016 0.289983 O\n-0.000001 0.289984 0.710017 O\n0.499999 0.710093 0.289906 O\n0.499999 0.289907 0.710094 O\n",
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{
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"structure_string": "Ba2 Pb2 S4 O16\n1.0\n5.481282 0.000000 0.000000\n0.000000 7.022145 0.000000\n0.000000 0.000000 8.691326\nBa Pb S O\n2 2 4 16\ndirect\n0.500000 0.414745 0.325106 Ba\n0.500000 0.585254 0.825106 Ba\n0.000000 0.094563 0.683075 Pb\n0.000000 0.905436 0.183075 Pb\n0.500000 0.067758 0.932354 S\n0.500000 0.932242 0.432354 S\n0.000000 0.438528 0.067167 S\n0.000000 0.561471 0.567167 S\n0.500000 0.810311 0.568584 O\n0.500000 0.189688 0.068584 O\n0.000000 0.711433 0.687557 O\n0.000000 0.288567 0.187557 O\n0.500000 0.818910 0.287587 O\n0.500000 0.181089 0.787588 O\n0.722295 0.057716 0.430922 O\n0.781927 0.436197 0.588394 O\n0.218072 0.436197 0.588394 O\n0.781927 0.563802 0.088394 O\n0.000000 0.359587 0.909941 O\n0.218072 0.563802 0.088394 O\n0.277705 0.057716 0.430922 O\n0.722295 0.942283 0.930922 O\n0.277705 0.942283 0.930922 O\n0.000000 0.640412 0.409941 O\n",
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"elements": [
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],
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"volume": 334.53224045551275,
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"formula_full": "Ba2 Pb2 S4 O16",
"formula_reduced": "BaPb(SO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 26
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{
"id": "jvasp-42403",
"created_at": "2022-09-04T14:35:55.182723Z",
"updated_at": "2022-09-04T14:35:55.182752Z",
"structure_string": "Ba8 Pd2 O12\n1.0\n5.152585 2.974846 4.269946\n-5.152585 2.974846 4.269946\n-0.000000 -5.949693 4.269946\nBa Pd O\n8 2 12\ndirect\n0.118730 0.750001 0.381271 Ba\n0.250001 0.618730 0.881271 Ba\n0.618730 0.881272 0.250000 Ba\n0.750001 0.750001 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.381272 0.118730 0.750000 Ba\n0.750001 0.381271 0.118729 Ba\n0.881272 0.250001 0.618729 Ba\n0.000000 0.000000 0.000000 Pd\n0.500001 0.500001 0.500000 Pd\n0.561474 0.227866 0.426707 O\n0.926708 0.727866 0.061473 O\n0.772136 0.573293 0.438526 O\n0.573294 0.438528 0.772134 O\n0.426708 0.561474 0.227865 O\n0.061474 0.926709 0.727865 O\n0.227866 0.426708 0.561473 O\n0.438528 0.772136 0.573292 O\n0.272135 0.938528 0.073292 O\n0.727867 0.061474 0.926707 O\n0.073293 0.272135 0.938527 O\n0.938528 0.073293 0.272134 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ba-O-Pd",
"density": 6.357324870544438,
"density_atomic": 0.05602209501882277,
"volume": 392.7022006693655,
"volume_molar": 10.749581496330388,
"formula_full": "Ba8 Pd2 O12",
"formula_reduced": "Ba4PdO6",
"formula_anonymous": "AB4C6",
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"spacegroup": 167
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{
"id": "jvasp-8683",
"created_at": "2022-09-04T14:36:34.823795Z",
"updated_at": "2022-09-04T14:36:34.823825Z",
"structure_string": "Ba2 Pd1 O3\n1.0\n3.732889 0.000000 -1.026885\n-0.320569 3.950188 -1.165317\n-0.002363 -0.009702 7.289678\nBa Pd O\n2 1 3\ndirect\n0.645439 0.645439 0.290878 Ba\n0.354562 0.354562 0.709122 Ba\n0.000000 0.000000 0.000000 Pd\n0.845197 0.845197 0.690395 O\n0.154804 0.154804 0.309606 O\n-0.000000 0.500000 -0.000000 O\n",
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"formula_full": "Ba2 Pd1 O3",
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"spacegroup": 71
},
{
"id": "jvasp-102100",
"created_at": "2022-09-04T14:36:35.001141Z",
"updated_at": "2022-09-04T14:36:35.001173Z",
"structure_string": "Ba1 Pd1 O3\n1.0\n4.095876 -0.000000 0.000000\n0.000000 4.095876 0.000000\n0.000000 -0.000000 4.095876\nBa Pd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ba1 Pd1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-50756",
"created_at": "2022-09-04T14:37:32.265494Z",
"updated_at": "2022-09-04T14:37:32.265504Z",
"structure_string": "Ba2 Pd4 O8\n1.0\n-3.160241 3.160241 5.196813\n3.160241 -3.160241 5.196813\n3.160241 3.160241 -5.196813\nBa Pd O\n2 4 8\ndirect\n0.375000 0.125000 0.250000 Ba\n0.625000 0.875000 0.750000 Ba\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n-0.000000 0.500000 -0.000000 Pd\n-0.000000 0.500000 0.500000 Pd\n0.980853 0.319087 0.135325 O\n0.819087 0.183762 0.338234 O\n0.345527 0.480853 0.161765 O\n0.316238 0.154473 0.635325 O\n0.683762 0.845527 0.364675 O\n0.654472 0.519146 0.838234 O\n0.180913 0.816238 0.661765 O\n0.019147 0.680913 0.864675 O\n",
"nsites": 14,
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"density": 6.6254378035925825,
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"formula_full": "Ba2 Pd4 O8",
"formula_reduced": "Ba(PdO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.88615591,
"spacegroup": 88
},
{
"id": "jvasp-37942",
"created_at": "2022-09-04T14:38:09.887129Z",
"updated_at": "2022-09-04T14:38:09.887151Z",
"structure_string": "Ba2 Pd2 O5\n1.0\n4.067015 -0.000000 0.000000\n0.000000 4.067015 -0.000000\n0.000000 0.000000 8.391484\nBa Pd O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500001 0.500001 0.251346 Pd\n0.500001 0.500001 0.748654 Pd\n0.500001 0.000000 0.219863 O\n0.500001 0.000000 0.780136 O\n0.500001 0.500001 0.500000 O\n0.000000 0.500001 0.219863 O\n0.000000 0.500001 0.780136 O\n",
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"density": 6.789186775380853,
"density_atomic": 0.06484137119225296,
"volume": 138.8002726425269,
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"formula_full": "Ba2 Pd2 O5",
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"formula_anonymous": "A2B2C5",
"energy_above_hull": 1.7790945377777776,
"spacegroup": 123
},
{
"id": "jvasp-10559",
"created_at": "2022-09-04T14:37:11.698467Z",
"updated_at": "2022-09-04T14:37:11.698483Z",
"structure_string": "Ba2 Pr4 Pd2 O10\n1.0\n6.841182 0.000000 -0.000000\n-0.000000 6.841182 -0.000000\n0.000000 0.000000 5.966715\nBa Pr Pd O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.672693 0.172693 0.500000 Pr\n0.172693 0.327307 0.500000 Pr\n0.827307 0.672693 0.500000 Pr\n0.327307 0.827307 0.500000 Pr\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.640656 0.859344 0.751186 O\n0.140656 0.640656 0.751186 O\n0.640656 0.859344 0.248813 O\n0.359344 0.140656 0.248813 O\n0.500000 0.500000 0.500000 O\n0.140656 0.640656 0.248813 O\n0.000000 0.000000 0.500000 O\n0.859344 0.359344 0.751186 O\n0.859344 0.359344 0.248813 O\n0.359344 0.140656 0.751186 O\n",
"nsites": 18,
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"formula_full": "Ba2 Pr4 Pd2 O10",
"formula_reduced": "BaPr2PdO5",
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{
"id": "jvasp-120723",
"created_at": "2022-09-04T14:38:53.824277Z",
"updated_at": "2022-09-04T14:38:53.824298Z",
"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",
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"elements": [
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],
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"density": 4.775077603508553,
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"volume": 346.126109912761,
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"formula_full": "Ba2 Pd2 Se4 O12",
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{
"id": "jvasp-10255",
"created_at": "2022-09-04T14:38:11.982047Z",
"updated_at": "2022-09-04T14:38:11.982073Z",
"structure_string": "Ba2 Sm4 Pd2 O10\n1.0\n6.694364 0.000000 0.000000\n0.000000 6.694364 0.000000\n0.000000 0.000000 5.930327\nBa Sm Pd O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.672810 0.172810 0.500000 Sm\n0.172810 0.327190 0.500000 Sm\n0.827189 0.672810 0.500000 Sm\n0.327190 0.827189 0.500000 Sm\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.640775 0.859224 0.746040 O\n0.140775 0.640775 0.746040 O\n0.640775 0.859224 0.253960 O\n0.359225 0.140775 0.253960 O\n0.500000 0.500000 0.500000 O\n0.140775 0.640775 0.253960 O\n0.000000 0.000000 0.500000 O\n0.859224 0.359225 0.746040 O\n0.859224 0.359225 0.253960 O\n0.359225 0.140775 0.746040 O\n",
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},
{
"id": "jvasp-10535",
"created_at": "2022-09-04T14:37:03.019035Z",
"updated_at": "2022-09-04T14:37:03.019060Z",
"structure_string": "Ba2 Y4 Pd2 O10\n1.0\n6.555819 -0.000000 0.000000\n-0.000000 6.555819 -0.000000\n0.000000 -0.000000 5.895314\nBa Y Pd O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.673370 0.826630 0.500000 Y\n0.826630 0.326630 0.500000 Y\n0.173370 0.673370 0.500000 Y\n0.326630 0.173370 0.500000 Y\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.640514 0.140514 0.259539 O\n0.859486 0.640514 0.259539 O\n0.359486 0.859486 0.740461 O\n0.640514 0.140514 0.740461 O\n0.500000 0.500000 0.500000 O\n0.140514 0.359486 0.740461 O\n0.000000 0.000000 0.500000 O\n0.140514 0.359486 0.259539 O\n0.859486 0.640514 0.740461 O\n0.359486 0.859486 0.259539 O\n",
"nsites": 18,
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"density": 6.57411675175599,
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"formula_full": "Ba2 Y4 Pd2 O10",
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{
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"created_at": "2022-09-04T14:35:50.857526Z",
"updated_at": "2022-09-04T14:35:50.857557Z",
"structure_string": "Ba1 Pr1 O3\n1.0\n4.581324 -0.000000 -0.000000\n-0.000000 4.581324 0.000000\n-0.000000 -0.000000 4.581324\nBa Pr O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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"spacegroup": 221
}
]
}