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{
"id": "jvasp-12369",
"created_at": "2022-09-04T14:38:35.978164Z",
"updated_at": "2022-09-04T14:38:35.978185Z",
"structure_string": "Ba8 Pb4\n1.0\n5.743665 0.000000 0.000000\n0.000000 8.621486 0.000000\n0.000000 0.000000 10.724273\nBa Pb\n8 4\ndirect\n0.250000 0.518667 0.183979 Ba\n0.749999 0.481333 0.816020 Ba\n0.250000 0.018667 0.316020 Ba\n0.749999 0.981334 0.683979 Ba\n0.749999 0.839006 0.080315 Ba\n0.250000 0.160995 0.919685 Ba\n0.749999 0.339005 0.419685 Ba\n0.250000 0.660995 0.580314 Ba\n0.250000 0.745275 0.899581 Pb\n0.749999 0.254725 0.100419 Pb\n0.250000 0.245275 0.600419 Pb\n0.749999 0.754725 0.399581 Pb\n",
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{
"id": "jvasp-107433",
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"structure_string": "Ba1 Pb3\n1.0\n5.128344 -0.000000 0.000000\n0.000000 5.128344 0.000000\n-0.000000 -0.000000 5.128344\nBa Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n-0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.500000 0.500000 -0.000000 Pb\n",
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{
"id": "jvasp-17609",
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"structure_string": "Ba2 Pb2\n1.0\n4.856968 0.000000 0.000000\n-0.000000 4.929766 -2.069719\n0.000000 0.005679 6.919372\nBa Pb\n2 2\ndirect\n0.750000 0.133310 0.266618 Ba\n0.250000 0.866692 0.733382 Ba\n0.750000 0.420526 0.841051 Pb\n0.250000 0.579475 0.158949 Pb\n",
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"elements": [
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"density": 6.903900203217672,
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"formula_full": "Ba2 Pb2",
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"spacegroup": 63
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{
"id": "jvasp-85533",
"created_at": "2022-09-04T14:35:41.379957Z",
"updated_at": "2022-09-04T14:35:41.379980Z",
"structure_string": "Ba6 Pb10\n1.0\n7.273578 0.013468 0.000000\n-1.483169 7.120768 -0.000000\n-0.000000 0.000000 11.458990\nBa Pb\n6 10\ndirect\n0.865035 0.865035 0.750000 Ba\n0.706882 0.293118 0.500000 Ba\n0.293118 0.706882 0.500000 Ba\n0.293118 0.706882 0.000000 Ba\n0.134966 0.134966 0.250000 Ba\n0.706882 0.293118 0.000000 Ba\n0.416335 0.013059 0.750000 Pb\n0.986941 0.583666 0.250000 Pb\n0.196630 0.196630 0.553978 Pb\n0.196630 0.196630 0.946022 Pb\n0.536790 0.536790 0.250000 Pb\n0.803371 0.803371 0.446022 Pb\n0.463210 0.463211 0.750000 Pb\n0.583665 0.986942 0.250000 Pb\n0.013059 0.416335 0.750000 Pb\n0.803371 0.803371 0.053978 Pb\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ba-Pb",
"density": 8.09940686613057,
"density_atomic": 0.026948291855876355,
"volume": 593.7296540192782,
"volume_molar": 22.347022186813703,
"formula_full": "Ba6 Pb10",
"formula_reduced": "Ba3Pb5",
"formula_anonymous": "A3B5",
"energy_above_hull": 0.2457789549999999,
"spacegroup": 63
},
{
"id": "jvasp-79519",
"created_at": "2022-09-04T14:37:11.604019Z",
"updated_at": "2022-09-04T14:37:11.604029Z",
"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",
"nsites": 4,
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"elements": [
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"chemical_system": "Ba-Pd",
"density": 6.384567185895958,
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"volume": 126.79055731786482,
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"formula_full": "Ba2 Pd2",
"formula_reduced": "BaPd",
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"spacegroup": 194
},
{
"id": "jvasp-36189",
"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",
"nsites": 4,
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"density": 6.556175940775202,
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"volume": 123.47179804899879,
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"formula_full": "Ba2 Pd2",
"formula_reduced": "BaPd",
"formula_anonymous": "AB",
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"spacegroup": 63
},
{
"id": "jvasp-101663",
"created_at": "2022-09-04T14:36:40.651595Z",
"updated_at": "2022-09-04T14:36:40.651623Z",
"structure_string": "Ba8 Pd2\n1.0\n8.018339 -0.000000 4.629390\n2.672780 7.559763 4.629390\n-0.000000 -0.000000 9.258781\nBa Pd\n8 2\ndirect\n0.380813 0.380813 0.380813 Ba\n0.380813 0.380813 0.857560 Ba\n0.380813 0.857560 0.380813 Ba\n0.869187 0.869186 0.392440 Ba\n0.869187 0.869186 0.869187 Ba\n0.857560 0.380813 0.380813 Ba\n0.869187 0.392440 0.869187 Ba\n0.392440 0.869186 0.869187 Ba\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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"elements": [
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"chemical_system": "Ba-Pd",
"density": 3.8802205923851734,
"density_atomic": 0.01781778008203807,
"volume": 561.2371436821641,
"volume_molar": 33.798490789943365,
"formula_full": "Ba8 Pd2",
"formula_reduced": "Ba4Pd",
"formula_anonymous": "AB4",
"energy_above_hull": 0.127473916,
"spacegroup": 227
},
{
"id": "jvasp-14977",
"created_at": "2022-09-04T14:36:22.120012Z",
"updated_at": "2022-09-04T14:36:22.120041Z",
"structure_string": "Ba1 Pd5\n1.0\n2.795271 -4.841551 0.000000\n2.795271 4.841551 0.000000\n0.000000 -0.000000 4.385567\nBa Pd\n1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n-0.000000 0.500000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.500000 -0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 Pd\n",
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"elements": [
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"density": 9.364576600037058,
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"volume": 118.70367804268261,
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"formula_full": "Ba1 Pd5",
"formula_reduced": "BaPd5",
"formula_anonymous": "AB5",
"energy_above_hull": 1.4319307450000005,
"spacegroup": 191
},
{
"id": "jvasp-19809",
"created_at": "2022-09-04T14:37:41.701450Z",
"updated_at": "2022-09-04T14:37:41.701469Z",
"structure_string": "Ba2 Pd4\n1.0\n4.954332 -0.000000 2.860385\n1.651444 4.670989 2.860385\n-0.000000 -0.000000 5.720770\nBa Pd\n2 4\ndirect\n0.125000 0.125000 0.125000 Ba\n0.874999 0.875000 0.875002 Ba\n0.500000 0.000000 0.500001 Pd\n-0.000000 0.500000 0.500001 Pd\n0.499999 0.500000 0.500001 Pd\n0.499999 0.500000 0.000001 Pd\n",
"nsites": 6,
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"elements": [
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"density": 8.78427392675164,
"density_atomic": 0.04532134731106369,
"volume": 132.38794422458182,
"volume_molar": 13.287647250791014,
"formula_full": "Ba2 Pd4",
"formula_reduced": "BaPd2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.6962157899999998,
"spacegroup": 227
},
{
"id": "jvasp-111249",
"created_at": "2022-09-04T14:38:43.748197Z",
"updated_at": "2022-09-04T14:38:43.748222Z",
"structure_string": "Ba6 Pm2\n1.0\n8.329187 -0.000000 0.000000\n-4.164593 7.213288 0.000000\n-0.000000 -0.000000 6.650628\nBa Pm\n6 2\ndirect\n0.828415 0.171585 0.750000 Ba\n0.343171 0.171585 0.750000 Ba\n0.828415 0.656830 0.750000 Ba\n0.171586 0.828415 0.250000 Ba\n0.656830 0.828415 0.250000 Ba\n0.171586 0.343171 0.250000 Ba\n0.666667 0.333333 0.250000 Pm\n0.333334 0.666667 0.750000 Pm\n",
"nsites": 8,
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"elements": [
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"density": 4.62935976044506,
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"formula_full": "Ba6 Pm2",
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{
"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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"formula_full": "Ba1 Pm3",
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{
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"created_at": "2022-09-04T14:36:07.174023Z",
"updated_at": "2022-09-04T14:36:07.174050Z",
"structure_string": "Ba3 Pm1\n1.0\n5.293642 -0.071313 -4.713198\n-1.111768 5.176070 -4.713198\n0.058421 0.071313 7.087558\nBa Pm\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.499999 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.000000 Pm\n",
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