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{
"id": "jvasp-12015",
"created_at": "2022-09-04T14:35:57.538272Z",
"updated_at": "2022-09-04T14:35:57.538288Z",
"structure_string": "Pd2 Se2 O6\n1.0\n3.930994 0.080999 0.000043\n-0.563576 5.957511 0.000292\n0.000049 0.000330 6.527084\nPd Se O\n2 2 6\ndirect\n-0.000000 -0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.454412 0.661074 0.750010 Se\n0.545586 0.338926 0.249989 Se\n0.282026 0.294878 0.041299 O\n0.286583 0.942548 0.750004 O\n0.717972 0.705122 0.958699 O\n0.717937 0.705138 0.541292 O\n0.713415 0.057452 0.249995 O\n0.282062 0.294862 0.458706 O\n",
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"formula_full": "Pd2 Se2 O6",
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{
"id": "jvasp-13028",
"created_at": "2022-09-04T14:36:48.007596Z",
"updated_at": "2022-09-04T14:36:48.007624Z",
"structure_string": "Pd2 Se12 Cl4\n1.0\n0.000000 4.345164 -0.058364\n8.582039 0.000000 0.000000\n0.000000 -2.349220 -12.729882\nPd Se Cl\n2 12 4\ndirect\n-0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.817437 0.620426 0.849209 Se\n0.979343 0.864781 0.644014 Se\n0.187617 0.768199 0.492727 Se\n0.812382 0.268199 0.007272 Se\n0.812382 0.231801 0.507272 Se\n0.187617 0.731801 0.992727 Se\n0.979343 0.635219 0.144014 Se\n0.182562 0.379574 0.150790 Se\n0.020656 0.364781 0.855985 Se\n0.817437 0.879574 0.349209 Se\n0.182562 0.120426 0.650790 Se\n0.020656 0.135219 0.355985 Se\n0.375172 0.466566 0.649684 Cl\n0.624827 0.533434 0.350315 Cl\n0.375172 0.033434 0.149684 Cl\n0.624827 0.966566 0.850315 Cl\n",
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"density": 4.54382112902742,
"density_atomic": 0.0378247687602703,
"volume": 475.87865279711946,
"volume_molar": 15.92115684346345,
"formula_full": "Pd2 Se12 Cl4",
"formula_reduced": "Pd(Se3Cl)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 14
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{
"id": "jvasp-12969",
"created_at": "2022-09-04T14:36:40.992473Z",
"updated_at": "2022-09-04T14:36:40.992487Z",
"structure_string": "Pd2 S2 O8\n1.0\n4.694157 0.239797 0.319712\n2.045973 4.231620 0.319712\n-0.131402 -0.087172 8.198739\nPd S O\n2 2 8\ndirect\n-0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 -0.000000 Pd\n0.934792 0.065209 0.250000 S\n0.065208 0.934792 0.750000 S\n0.258995 0.041322 0.217636 O\n0.958678 0.741006 0.282363 O\n0.741005 0.958679 0.782363 O\n0.041322 0.258995 0.717636 O\n0.215114 0.728320 0.604966 O\n0.271681 0.784886 0.895034 O\n0.784886 0.271682 0.395034 O\n0.728320 0.215115 0.104966 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "O-Pd-S",
"density": 4.227240661439945,
"density_atomic": 0.07543474342501803,
"volume": 159.07789242934157,
"volume_molar": 7.983245500113612,
"formula_full": "Pd2 S2 O8",
"formula_reduced": "PdSO4",
"formula_anonymous": "ABC4",
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"spacegroup": 15
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{
"id": "jvasp-115924",
"created_at": "2022-09-04T14:38:29.801175Z",
"updated_at": "2022-09-04T14:38:29.801205Z",
"structure_string": "Pd2 S2 Cl2\n1.0\n3.459529 0.000000 0.000000\n0.000000 5.165073 0.000000\n0.000000 0.000000 6.900882\nPd S Cl\n2 2 2\ndirect\n0.500000 0.000000 0.370364 Pd\n0.000000 0.499999 0.629635 Pd\n0.000000 0.000000 0.601673 S\n0.500000 0.499999 0.398327 S\n0.000000 0.000000 0.125086 Cl\n0.500000 0.499999 0.874913 Cl\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Cl-Pd-S",
"density": 4.684632471926565,
"density_atomic": 0.04865788297765494,
"volume": 123.30992704214788,
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"formula_full": "Pd2 S2 Cl2",
"formula_reduced": "PdSCl",
"formula_anonymous": "ABC",
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"spacegroup": 59
},
{
"id": "jvasp-12976",
"created_at": "2022-09-04T14:37:14.282951Z",
"updated_at": "2022-09-04T14:37:14.282961Z",
"structure_string": "Pd2 Pb4 Cl12\n1.0\n0.000000 8.169304 0.000694\n6.302469 0.000000 0.000000\n0.000000 -0.195385 -9.007700\nPd Pb Cl\n2 4 12\ndirect\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.379582 0.952985 0.721515 Pb\n0.120417 0.452985 0.278485 Pb\n0.620417 0.047016 0.278485 Pb\n0.879582 0.547016 0.721516 Pb\n0.028925 0.112535 0.754557 Cl\n0.471074 0.612535 0.245444 Cl\n0.971074 0.887465 0.245444 Cl\n0.528925 0.387465 0.754557 Cl\n0.349265 0.194713 0.049400 Cl\n0.827234 0.361831 0.436956 Cl\n0.672764 0.861831 0.563045 Cl\n0.650734 0.805287 0.950601 Cl\n0.327235 0.138169 0.436956 Cl\n0.172765 0.638170 0.563044 Cl\n0.150735 0.694713 0.950601 Cl\n0.849264 0.305287 0.049400 Cl\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Cl-Pb-Pd",
"density": 5.252823651723351,
"density_atomic": 0.03881178491933657,
"volume": 463.77666055322675,
"volume_molar": 15.51626850585706,
"formula_full": "Pd2 Pb4 Cl12",
"formula_reduced": "Pd(PbCl3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 14
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{
"id": "jvasp-12977",
"created_at": "2022-09-04T14:37:06.693854Z",
"updated_at": "2022-09-04T14:37:06.693884Z",
"structure_string": "Pd2 Pb4 Br12\n1.0\n0.000000 8.362248 0.009271\n6.711787 0.000000 0.000000\n0.000000 -0.131217 -9.543643\nPd Pb Br\n2 4 12\ndirect\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.383336 0.956922 0.722967 Pb\n0.116664 0.456922 0.277033 Pb\n0.616664 0.043078 0.277033 Pb\n0.883336 0.543078 0.722967 Pb\n0.026271 0.116217 0.754533 Br\n0.473729 0.616217 0.245467 Br\n0.973729 0.883783 0.245467 Br\n0.526271 0.383783 0.754533 Br\n0.345372 0.194720 0.053956 Br\n0.825984 0.352708 0.440561 Br\n0.674015 0.852708 0.559439 Br\n0.654627 0.805281 0.946044 Br\n0.325984 0.147292 0.440561 Br\n0.174015 0.647293 0.559439 Br\n0.154627 0.694720 0.946044 Br\n0.845372 0.305280 0.053956 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Br"
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"chemical_system": "Br-Pb-Pd",
"density": 6.201778826853014,
"density_atomic": 0.033604986946727866,
"volume": 535.6347862456964,
"volume_molar": 17.920378215133866,
"formula_full": "Pd2 Pb4 Br12",
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"formula_anonymous": "AB2C6",
"energy_above_hull": 0.1347568855555556,
"spacegroup": 14
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{
"id": "jvasp-17770",
"created_at": "2022-09-04T14:37:26.931322Z",
"updated_at": "2022-09-04T14:37:26.931344Z",
"structure_string": "Pd2 Pb4\n1.0\n5.562806 -0.018050 -1.526225\n-3.238926 4.522665 -1.526225\n0.009312 0.018049 5.768370\nPd Pb\n2 4\ndirect\n0.750000 0.750001 -0.000001 Pd\n0.250000 0.250000 -0.000000 Pd\n0.837475 0.662526 0.499999 Pb\n0.337474 0.837475 0.174948 Pb\n0.162525 0.337475 0.500000 Pb\n0.662526 0.162526 0.825049 Pb\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Pb-Pd",
"density": 11.921085652054893,
"density_atomic": 0.04135236118054235,
"volume": 145.09449590567027,
"volume_molar": 14.562991297419835,
"formula_full": "Pd2 Pb4",
"formula_reduced": "PdPb2",
"formula_anonymous": "AB2",
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"spacegroup": 140
},
{
"id": "jvasp-18205",
"created_at": "2022-09-04T14:38:15.833776Z",
"updated_at": "2022-09-04T14:38:15.833797Z",
"structure_string": "Pd2 Pb2 O4\n1.0\n4.322321 -0.000000 -1.845066\n-1.083417 4.778905 -2.538053\n0.003437 -0.002392 5.993399\nPd Pb O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n0.778151 0.250000 -0.000001 Pb\n0.221847 0.749999 -0.000000 Pb\n0.650335 0.150335 0.300672 O\n0.349665 0.349664 0.699328 O\n0.650335 0.650335 0.300671 O\n0.349664 0.849664 0.699328 O\n",
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"density": 9.271721146228316,
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"volume": 123.79870155712715,
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"formula_full": "Pd2 Pb2 O4",
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"formula_anonymous": "ABC2",
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"spacegroup": 74
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{
"id": "jvasp-12341",
"created_at": "2022-09-04T14:38:13.800732Z",
"updated_at": "2022-09-04T14:38:13.800758Z",
"structure_string": "Pd2 Pb2 F8\n1.0\n5.358743 0.000000 -2.554002\n-1.217249 5.218662 -2.554002\n-0.020795 -0.026203 6.855160\nPd Pb F\n2 2 8\ndirect\n0.500000 0.000000 0.000000 Pd\n-0.000000 0.500000 0.000000 Pd\n0.749999 0.750000 0.500000 Pb\n0.249999 0.250000 0.500000 Pb\n0.961613 0.461613 0.260875 F\n0.700737 0.200739 0.739125 F\n0.038386 0.538387 0.739125 F\n0.200738 0.038387 0.739125 F\n0.299261 0.799262 0.260875 F\n0.461613 0.299262 0.260875 F\n0.799261 0.961613 0.260875 F\n0.538386 0.700739 0.739125 F\n",
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"volume": 190.99051326180276,
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"formula_full": "Pd2 Pb2 F8",
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{
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"created_at": "2022-09-04T14:37:39.506822Z",
"updated_at": "2022-09-04T14:37:39.506851Z",
"structure_string": "Pd2 O4\n1.0\n4.550952 -0.000000 0.000000\n-0.000000 4.550952 0.000000\n0.000000 0.000000 3.187888\nPd O\n2 4\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.808205 0.191795 0.500000 O\n0.191795 0.808205 0.500000 O\n0.308205 0.308205 0.000000 O\n0.691795 0.691795 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:16.548826Z",
"updated_at": "2022-09-04T14:38:16.548847Z",
"structure_string": "Pd2 O2\n1.0\n3.070973 0.000000 0.000000\n-0.000000 3.070973 0.000000\n0.000000 0.000000 5.416834\nPd O\n2 2\ndirect\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.749999 O\n0.000000 0.000000 0.250000 O\n",
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{
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"structure_string": "Pd2 N4\n1.0\n2.882321 -0.000000 0.000000\n0.000000 4.997153 0.000000\n0.000000 0.000000 6.874135\nPd N\n2 4\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.113844 0.500000 N\n0.500000 0.886156 0.500000 N\n0.000000 0.386156 0.000000 N\n-0.000000 0.613844 0.000000 N\n",
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