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{
"id": "jvasp-12308",
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"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 O6\n1.0\n5.261457 -0.000000 -3.035924\n-1.751764 4.961276 -3.035924\n0.049898 0.070536 6.163666\nBa Pb O\n2 2 6\ndirect\n0.250001 0.750001 0.500002 Ba\n0.750001 0.250001 0.500002 Ba\n0.500001 0.500000 0.000001 Pb\n0.000000 0.000000 0.000000 Pb\n0.697538 0.197537 0.000001 O\n0.802464 0.697538 0.000002 O\n0.197537 0.302463 0.000001 O\n0.302464 0.802464 0.000001 O\n0.250001 0.250001 0.500001 O\n0.750001 0.750001 0.500002 O\n",
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"spacegroup": 140
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{
"id": "jvasp-12417",
"created_at": "2022-09-04T14:37:16.765482Z",
"updated_at": "2022-09-04T14:37:16.765503Z",
"structure_string": "Ba2 Pb2 O6\n1.0\n5.285577 -0.000000 3.050828\n1.779369 5.028727 3.021293\n-0.015170 -0.033663 6.130342\nBa Pb O\n2 2 6\ndirect\n0.750000 0.744389 0.755611 Ba\n0.250000 0.255612 0.244388 Ba\n0.500000 0.500001 0.499999 Pb\n0.000000 0.000000 0.000000 Pb\n0.710094 0.289907 0.789906 O\n0.789907 0.710094 0.210093 O\n0.289907 0.710094 0.210093 O\n0.210093 0.289907 0.789906 O\n0.250000 0.820072 0.679928 O\n0.750000 0.179929 0.320070 O\n",
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"density_atomic": 0.0611507229328602,
"volume": 163.53036432585426,
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"formula_full": "Ba2 Pb2 O6",
"formula_reduced": "BaPbO3",
"formula_anonymous": "ABC3",
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"spacegroup": 74
},
{
"id": "jvasp-111830",
"created_at": "2022-09-04T14:38:38.985219Z",
"updated_at": "2022-09-04T14:38:38.985246Z",
"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",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ba-O-Pb-S",
"density": 5.32762966022907,
"density_atomic": 0.0717419641446834,
"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
},
{
"id": "jvasp-34316",
"created_at": "2022-09-04T14:37:12.372464Z",
"updated_at": "2022-09-04T14:37:12.372495Z",
"structure_string": "Ba2 Pb4 Br2 F10\n1.0\n5.981559 -0.000000 -0.000000\n0.000000 5.981559 0.000000\n-0.000000 -0.000000 9.751756\nBa Pb Br F\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.323579 Pb\n0.000000 0.500000 0.676422 Pb\n0.000000 0.500000 0.277928 Pb\n0.500000 0.000000 0.722072 Pb\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 Br\n0.234694 0.734694 0.811948 F\n0.765306 0.265306 0.811948 F\n0.734694 0.234694 0.188052 F\n0.234694 0.265306 0.811948 F\n0.500000 0.000000 0.962764 F\n0.734694 0.765306 0.188052 F\n0.765306 0.734694 0.811948 F\n0.265306 0.765306 0.188052 F\n0.000000 0.500000 0.037236 F\n0.265306 0.234694 0.188052 F\n",
"nsites": 18,
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"elements": [
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"volume": 348.9085466956015,
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"formula_full": "Ba2 Pb4 Br2 F10",
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"spacegroup": 129
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{
"id": "jvasp-34331",
"created_at": "2022-09-04T14:36:39.075557Z",
"updated_at": "2022-09-04T14:36:39.075575Z",
"structure_string": "Ba2 Pb4 I2 F10\n1.0\n6.075368 0.000000 -0.000000\n0.000000 6.075368 0.000000\n0.000000 0.000000 9.998971\nBa Pb I F\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.692040 Pb\n0.500000 0.000000 0.733496 Pb\n0.000000 0.500000 0.266504 Pb\n0.500000 0.000000 0.307960 Pb\n0.000000 0.000000 0.500000 I\n0.500000 0.500000 0.500000 I\n0.236218 0.736218 0.819821 F\n0.500000 0.000000 0.966725 F\n0.736218 0.763783 0.180179 F\n0.236218 0.263783 0.819821 F\n0.000000 0.500000 0.033275 F\n0.763783 0.736218 0.819821 F\n0.263783 0.763783 0.180179 F\n0.763783 0.263783 0.819821 F\n0.263783 0.236218 0.180179 F\n0.736218 0.236218 0.180179 F\n",
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"elements": [
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"I",
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],
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"density": 6.961586943070904,
"density_atomic": 0.04877216311498473,
"volume": 369.0629828651108,
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"formula_full": "Ba2 Pb4 I2 F10",
"formula_reduced": "BaPb2IF5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 129
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{
"id": "jvasp-66536",
"created_at": "2022-09-04T14:36:01.340127Z",
"updated_at": "2022-09-04T14:36:01.340165Z",
"structure_string": "Ba2 Pd1 Br1\n1.0\n-0.000000 3.996902 3.996902\n3.996902 0.000000 3.996902\n3.996902 3.996902 0.000000\nBa Pd Br\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"density": 5.9941664887140105,
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"volume": 127.70282228302925,
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"formula_full": "Ba2 Pd1 Br1",
"formula_reduced": "Ba2PdBr",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-99519",
"created_at": "2022-09-04T14:36:02.022732Z",
"updated_at": "2022-09-04T14:36:02.022762Z",
"structure_string": "Ba2 Pd1 N2\n1.0\n3.941644 -0.000000 -1.171046\n-0.347649 3.926718 -1.170157\n0.021306 0.021453 7.290862\nBa Pd N\n2 1 2\ndirect\n0.853426 0.853427 0.206852 Ba\n0.146574 0.146573 0.793147 Ba\n0.500000 0.500000 0.499999 Pd\n0.355730 0.355730 0.211460 N\n0.644270 0.644270 0.788538 N\n",
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"formula_full": "Ba2 Pd1 N2",
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{
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"created_at": "2022-09-04T14:36:56.798894Z",
"updated_at": "2022-09-04T14:36:56.798916Z",
"structure_string": "Ba2 Pd1 O2 F2\n1.0\n4.038664 -0.000000 -1.141772\n-0.322790 4.025743 -1.141772\n-0.016834 -0.018238 7.654101\nBa Pd O F\n2 1 2 2\ndirect\n0.634881 0.634881 0.269763 Ba\n0.365119 0.365118 0.730237 Ba\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.749999 0.500000 F\n",
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"formula_full": "Ba2 Pd1 O2 F2",
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"formula_anonymous": "AB2C2D2",
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{
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"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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{
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"created_at": "2022-09-04T14:38:32.548315Z",
"updated_at": "2022-09-04T14:38:32.548345Z",
"structure_string": "Ba2 Pd2\n1.0\n-4.434677 0.000000 0.000000\n0.000000 0.000000 -4.709751\n-2.217338 -5.911638 -0.000000\nBa Pd\n2 2\ndirect\n0.138480 0.750000 0.723041 Ba\n0.861521 0.250000 0.276960 Ba\n0.427582 0.750000 0.144836 Pd\n0.572419 0.250000 0.855164 Pd\n",
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{
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"structure_string": "Ba2 Pd2\n1.0\n-1.117281 0.000000 -5.453570\n-2.512037 -4.441096 0.514752\n-2.512037 4.441096 0.514752\nBa Pd\n2 2\ndirect\n0.250000 0.333338 0.666663 Ba\n0.750000 0.666663 0.333338 Ba\n0.500000 -0.000000 -0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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}