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{
"id": "jvasp-66352",
"created_at": "2022-09-04T14:36:10.466282Z",
"updated_at": "2022-09-04T14:36:10.466301Z",
"structure_string": "Ba4 Pt1 Pb1\n1.0\n0.000000 4.841492 4.841492\n4.841492 -0.000000 4.841492\n4.841492 4.841492 -0.000000\nBa Pt Pb\n4 1 1\ndirect\n0.123538 0.625487 0.625487 Ba\n0.625487 0.625487 0.625487 Ba\n0.625487 0.123538 0.625487 Ba\n0.625487 0.625487 0.123538 Ba\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Pb\n",
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{
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"structure_string": "Ba4 Pt1 Cl1\n1.0\n0.000000 4.832791 4.832791\n4.832791 0.000000 4.832791\n4.832791 4.832791 0.000000\nBa Pt Cl\n4 1 1\ndirect\n0.124604 0.625132 0.625132 Ba\n0.625132 0.625132 0.625132 Ba\n0.625132 0.124604 0.625132 Ba\n0.625132 0.625132 0.124604 Ba\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Cl\n",
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{
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"structure_string": "Ba4 Pt1 Br1\n1.0\n-0.000000 4.862378 4.862378\n4.862378 -0.000000 4.862378\n4.862378 4.862378 -0.000000\nBa Pt Br\n4 1 1\ndirect\n0.124283 0.625239 0.625239 Ba\n0.625239 0.625239 0.625239 Ba\n0.625239 0.124283 0.625239 Ba\n0.625239 0.625239 0.124283 Ba\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Br\n",
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"spacegroup": 216
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{
"id": "jvasp-37937",
"created_at": "2022-09-04T14:37:57.490873Z",
"updated_at": "2022-09-04T14:37:57.490897Z",
"structure_string": "Ba4 Pr2 Ru2 O12\n1.0\n0.000000 6.105699 0.020347\n6.044988 0.000000 0.000000\n0.000000 -6.123193 -8.577819\nBa Pr Ru O\n4 2 2 12\ndirect\n0.749262 0.499967 0.251644 Ba\n0.250738 -0.000033 0.248356 Ba\n0.250738 0.500033 0.748356 Ba\n0.749263 0.000033 0.751644 Ba\n0.500000 0.500000 0.500000 Pr\n0.500000 0.000000 -0.000000 Pr\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.180144 0.500028 0.227763 O\n0.819856 0.000028 0.272237 O\n0.251964 0.729904 0.025065 O\n0.748036 0.229904 0.474934 O\n0.748036 0.270096 0.974934 O\n0.748114 0.729988 0.974930 O\n0.251886 0.270012 0.025070 O\n0.748114 0.770012 0.474930 O\n0.180144 -0.000028 0.727763 O\n0.251886 0.229988 0.525070 O\n0.251965 0.770096 0.525065 O\n0.819856 0.499973 0.772237 O\n",
"nsites": 20,
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"elements": [
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"Ru",
"O"
],
"chemical_system": "Ba-O-Pr-Ru",
"density": 6.441731353967306,
"density_atomic": 0.06332229313545558,
"volume": 315.8445313598656,
"volume_molar": 9.510301130626724,
"formula_full": "Ba4 Pr2 Ru2 O12",
"formula_reduced": "Ba2PrRuO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 12
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{
"id": "jvasp-57438",
"created_at": "2022-09-04T14:37:28.100253Z",
"updated_at": "2022-09-04T14:37:28.100273Z",
"structure_string": "Ba4 Pr2 Ir2 O12\n1.0\n6.085285 -0.000000 0.000000\n0.000000 6.085285 -0.000000\n-0.000000 -0.000000 8.613992\nBa Pr Ir O\n4 2 2 12\ndirect\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.500000 0.750000 Ba\n0.000000 0.500000 0.250000 Ba\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.740015 0.279964 0.500000 O\n0.259985 0.720036 0.500000 O\n0.500000 0.500000 0.730105 O\n0.000000 0.000000 0.230105 O\n0.279964 0.259985 0.500000 O\n0.500000 0.500000 0.269895 O\n0.220036 0.759986 0.000000 O\n0.000000 0.000000 0.769895 O\n0.759986 0.779965 0.000000 O\n0.779965 0.240015 0.000000 O\n0.720036 0.740015 0.500000 O\n0.240015 0.220036 0.000000 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ba-Ir-O-Pr",
"density": 7.327345155509714,
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"volume": 318.98209783242385,
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"formula_full": "Ba4 Pr2 Ir2 O12",
"formula_reduced": "Ba2PrIrO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 128
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{
"id": "jvasp-59085",
"created_at": "2022-09-04T14:38:36.162002Z",
"updated_at": "2022-09-04T14:38:36.162029Z",
"structure_string": "Ba4 Pd4 Cl16\n1.0\n6.882565 0.000000 0.000000\n0.000000 7.487739 0.000000\n0.000000 0.000000 12.604766\nBa Pd Cl\n4 4 16\ndirect\n0.500000 0.750000 0.147849 Ba\n0.000000 0.250000 0.352152 Ba\n0.500000 0.250000 0.852152 Ba\n0.000000 0.750000 0.647849 Ba\n0.000000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.705245 0.891965 0.935357 Cl\n0.205244 0.108035 0.564644 Cl\n0.205244 0.608035 0.435357 Cl\n0.705245 0.391965 0.064644 Cl\n0.294756 0.108035 0.064644 Cl\n0.794756 0.891965 0.435357 Cl\n0.890484 0.967820 0.173837 Cl\n0.109517 0.032180 0.826164 Cl\n0.609517 0.467820 0.326164 Cl\n0.109517 0.532180 0.173837 Cl\n0.294756 0.608035 0.935357 Cl\n0.609517 0.967820 0.673837 Cl\n0.390484 0.532180 0.673837 Cl\n0.890484 0.467820 0.826164 Cl\n0.390484 0.032180 0.326164 Cl\n0.794756 0.391965 0.564644 Cl\n",
"nsites": 24,
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"elements": [
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"density": 3.9424312342456025,
"density_atomic": 0.036946681318478725,
"volume": 649.5847297656069,
"volume_molar": 16.29954449247936,
"formula_full": "Ba4 Pd4 Cl16",
"formula_reduced": "BaPdCl4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0726779899999999,
"spacegroup": 60
},
{
"id": "jvasp-111635",
"created_at": "2022-09-04T14:38:40.570929Z",
"updated_at": "2022-09-04T14:38:40.570946Z",
"structure_string": "Ba4 Pd3 Br1 O6\n1.0\n6.656639 -0.000000 -2.353477\n-3.328319 5.764818 -2.353477\n-0.000000 -0.000000 7.060432\nBa Pd Br O\n4 3 1 6\ndirect\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 -0.000000 Pd\n0.000000 0.000000 0.000000 Br\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.249999 O\n",
"nsites": 14,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Ba-Br-O-Pd",
"density": 6.401363983247048,
"density_atomic": 0.0516721051273567,
"volume": 270.93922272944127,
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"formula_full": "Ba4 Pd3 Br1 O6",
"formula_reduced": "Ba4Pd3BrO6",
"formula_anonymous": "AB3C4D6",
"energy_above_hull": 1.494431148928571,
"spacegroup": 229
},
{
"id": "jvasp-13055",
"created_at": "2022-09-04T14:37:37.905362Z",
"updated_at": "2022-09-04T14:37:37.905373Z",
"structure_string": "Ba4 Pd2 F12\n1.0\n6.245904 -0.000000 -0.000000\n-0.000000 5.881049 -2.120825\n0.000000 -0.025160 9.144716\nBa Pd F\n4 2 12\ndirect\n0.000000 0.160285 0.320570 Ba\n0.500000 0.339715 0.679430 Ba\n0.000000 0.839715 0.679430 Ba\n0.500000 0.660285 0.320570 Ba\n0.000000 0.500000 -0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.342039 0.925224 0.165599 F\n0.842038 0.574777 0.834400 F\n0.842038 0.740376 0.165600 F\n0.342039 0.759624 0.834400 F\n0.657961 0.074777 0.834400 F\n0.750000 0.006593 0.500000 F\n0.250000 0.493407 0.500000 F\n0.657961 0.240376 0.165600 F\n0.750000 0.506594 0.500000 F\n0.250000 0.993407 0.500000 F\n0.157961 0.425224 0.165600 F\n0.157961 0.259624 0.834400 F\n",
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"volume": 335.57470185366344,
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"formula_full": "Ba4 Pd2 F12",
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"spacegroup": 64
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{
"id": "jvasp-66550",
"created_at": "2022-09-04T14:36:13.387054Z",
"updated_at": "2022-09-04T14:36:13.387080Z",
"structure_string": "Ba4 Pd1 W1\n1.0\n-0.000000 4.782937 4.782937\n4.782937 -0.000000 4.782937\n4.782937 4.782937 -0.000000\nBa Pd W\n4 1 1\ndirect\n0.125496 0.624835 0.624835 Ba\n0.624835 0.624835 0.624835 Ba\n0.624835 0.125496 0.624835 Ba\n0.624835 0.624835 0.125496 Ba\n0.250000 0.250000 0.250000 Pd\n0.000000 0.000000 0.000000 W\n",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66158",
"created_at": "2022-09-04T14:36:12.981379Z",
"updated_at": "2022-09-04T14:36:12.981407Z",
"structure_string": "Ba4 Pd1 Se1\n1.0\n-0.000000 4.836704 4.836704\n4.836704 0.000000 4.836704\n4.836704 4.836704 0.000000\nBa Pd Se\n4 1 1\ndirect\n0.123777 0.625407 0.625407 Ba\n0.625407 0.625407 0.625407 Ba\n0.625407 0.123777 0.625407 Ba\n0.625407 0.625407 0.123777 Ba\n0.250000 0.250000 0.250000 Pd\n0.000000 0.000000 0.000000 Se\n",
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"formula_full": "Ba4 Pd1 Se1",
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"spacegroup": 216
},
{
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"created_at": "2022-09-04T14:35:49.966853Z",
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"structure_string": "Ba4 Pd1 Ru1\n1.0\n0.000000 4.723041 4.723041\n4.723041 0.000000 4.723041\n4.723041 4.723041 -0.000000\nBa Pd Ru\n4 1 1\ndirect\n0.124458 0.625181 0.625181 Ba\n0.625181 0.625181 0.625181 Ba\n0.625181 0.124458 0.625181 Ba\n0.625181 0.625181 0.124458 Ba\n0.250000 0.250000 0.250000 Pd\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Ba4 Pd1 Ru1",
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"spacegroup": 216
},
{
"id": "jvasp-66201",
"created_at": "2022-09-04T14:35:45.034668Z",
"updated_at": "2022-09-04T14:35:45.034693Z",
"structure_string": "Ba4 Pd1 Rh1\n1.0\n-0.000000 4.719935 4.719935\n4.719935 -0.000000 4.719935\n4.719935 4.719935 -0.000000\nBa Pd Rh\n4 1 1\ndirect\n0.124469 0.625176 0.625176 Ba\n0.625176 0.625176 0.625176 Ba\n0.625176 0.124469 0.625176 Ba\n0.625176 0.625176 0.124469 Ba\n0.250000 0.250000 0.250000 Pd\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Ba4 Pd1 Rh1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
}
]
}