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{
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"results": [
{
"id": "mp-1064367",
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"structure_string": "Ba2 Pd2\n1.0\n2.566116 -4.444642 0.000000\n2.566116 4.444642 0.000000\n0.000000 0.000000 5.650880\nBa Pd\n2 2\ndirect\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.250000 Ba\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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{
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"updated_at": "2021-11-28T01:38:33.285000Z",
"spacegroup": 63
},
{
"id": "mp-2606",
"created_at": "2022-09-04T14:43:22.742030Z",
"structure_string": "Ba1 Pd5\n1.0\n2.803537 -4.855868 0.000000\n2.803537 4.855868 0.000000\n0.000000 0.000000 4.421102\nBa Pd\n1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 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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"formula_full": "Ba1 Pd5",
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"total_magnetization": 3.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.420000Z",
"spacegroup": 191
},
{
"id": "mp-1103028",
"created_at": "2022-09-04T14:43:35.779039Z",
"structure_string": "Ba8 Pd4\n1.0\n5.302184 0.000000 0.000000\n0.000000 8.448506 0.000000\n0.000000 0.000000 10.491730\nBa Pd\n8 4\ndirect\n0.250000 0.860485 0.413700 Ba\n0.250000 0.360485 0.086300 Ba\n0.750000 0.139515 0.586300 Ba\n0.750000 0.639515 0.913700 Ba\n0.250000 0.997276 0.843935 Ba\n0.250000 0.497276 0.656065 Ba\n0.750000 0.002724 0.156065 Ba\n0.750000 0.502724 0.343935 Ba\n0.250000 0.258620 0.412513 Pd\n0.250000 0.758620 0.087487 Pd\n0.750000 0.741380 0.587487 Pd\n0.750000 0.241380 0.912513 Pd\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ba-Pd",
"density": 5.385630949666886,
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"volume": 469.98264097889415,
"volume_molar": 23.585846822762036,
"formula_full": "Ba8 Pd4",
"formula_reduced": "Ba2Pd",
"formula_anonymous": "AB2",
"energy": -40.44121592,
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"updated_at": "2021-11-28T01:36:13.286000Z",
"spacegroup": 62
},
{
"id": "mp-1687",
"created_at": "2022-09-04T14:43:10.583161Z",
"structure_string": "Ba2 Pd4\n1.0\n0.000000 4.066125 4.066125\n4.066125 0.000000 4.066125\n4.066125 4.066125 0.000000\nBa Pd\n2 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ba\n0.125000 0.125000 0.125000 Pd\n0.625000 0.125000 0.125000 Pd\n0.125000 0.625000 0.125000 Pd\n0.125000 0.125000 0.625000 Pd\n",
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"density": 8.649323412504696,
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"volume": 134.45351864019145,
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"formula_full": "Ba2 Pd4",
"formula_reduced": "BaPd2",
"formula_anonymous": "AB2",
"energy": -28.02422061,
"energy_per_atom": -4.670703435,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:08.209000Z",
"spacegroup": 227
},
{
"id": "mp-1214438",
"created_at": "2022-09-04T14:39:46.291190Z",
"structure_string": "Ba8 Pd2\n1.0\n0.000000 6.702347 6.702347\n6.702347 0.000000 6.702347\n6.702347 6.702347 0.000000\nBa Pd\n8 2\ndirect\n0.378543 0.378543 0.378543 Ba\n0.378543 0.378543 0.864371 Ba\n0.378543 0.864371 0.378543 Ba\n0.871457 0.871457 0.385629 Ba\n0.871457 0.871457 0.871457 Ba\n0.864371 0.378543 0.378543 Ba\n0.871457 0.385629 0.871457 Ba\n0.385629 0.871457 0.871457 Ba\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 10,
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"elements": [
"Ba",
"Pd"
],
"chemical_system": "Ba-Pd",
"density": 3.616530231828946,
"density_atomic": 0.01660692705389719,
"volume": 602.1583624438981,
"volume_molar": 36.26282418448252,
"formula_full": "Ba8 Pd2",
"formula_reduced": "Ba4Pd",
"formula_anonymous": "AB4",
"energy": -26.35119741,
"energy_per_atom": -2.635119741,
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"band_gap": 0.0605,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.295000Z",
"spacegroup": 227
},
{
"id": "mp-1093602",
"created_at": "2022-09-04T14:39:59.541302Z",
"structure_string": "Ba2 Zn1 Pb1\n1.0\n-6.276325 7.189133 10.167398\n6.276325 -7.189133 10.167398\n6.276325 7.189133 -10.167398\nBa Zn Pb\n2 1 1\ndirect\n0.000000 0.252126 0.252126 Ba\n0.000000 0.747874 0.747874 Ba\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"Zn",
"Pb"
],
"chemical_system": "Ba-Pb-Zn",
"density": 0.49521458440537564,
"density_atomic": 0.002179757765260707,
"volume": 1835.066292112319,
"volume_molar": 276.2756878757916,
"formula_full": "Ba2 Zn1 Pb1",
"formula_reduced": "Ba2ZnPb",
"formula_anonymous": "ABC2",
"energy": -4.2695968,
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"updated_at": "2021-11-28T01:34:45.681000Z",
"spacegroup": 71
},
{
"id": "mp-510311",
"created_at": "2022-09-04T14:42:07.210366Z",
"structure_string": "Ba2 Zn2 Pb2\n1.0\n2.443388 -4.232072 0.000000\n2.443388 4.232072 0.000000\n0.000000 0.000000 9.869695\nBa Zn Pb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 Pb\n0.666667 0.333333 0.750000 Pb\n",
"nsites": 6,
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"elements": [
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"Zn",
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"chemical_system": "Ba-Pb-Zn",
"density": 6.669848051910117,
"density_atomic": 0.0293949034705139,
"volume": 204.11701661203327,
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"formula_full": "Ba2 Zn2 Pb2",
"formula_reduced": "BaZnPb",
"formula_anonymous": "ABC",
"energy": -16.24832931,
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"updated_at": "2021-11-28T01:35:37.833000Z",
"spacegroup": 194
},
{
"id": "mp-1096475",
"created_at": "2022-09-04T14:45:30.133074Z",
"structure_string": "Ba2 Tl1 Pb1\n1.0\n-6.344516 7.375057 10.578048\n6.344516 -7.375057 10.578048\n6.344516 7.375057 -10.578048\nBa Tl Pb\n2 1 1\ndirect\n0.000000 0.254479 0.254479 Ba\n0.000000 0.745521 0.745521 Ba\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ba-Pb-Tl",
"density": 0.5755645203096054,
"density_atomic": 0.0020203684987476736,
"volume": 1979.836847822267,
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"formula_full": "Ba2 Tl1 Pb1",
"formula_reduced": "Ba2TlPb",
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"energy": -5.68837965,
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"updated_at": "2021-11-28T01:36:57.697000Z",
"spacegroup": 71
},
{
"id": "mp-1097529",
"created_at": "2022-09-04T14:39:45.302657Z",
"structure_string": "Ba1 Tl2 Pb1\n1.0\n-7.163545 7.285220 10.126182\n7.163545 -7.285220 10.126182\n7.163545 7.285220 -10.126182\nBa Tl Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.285412 0.000000 0.285412 Tl\n0.714588 0.000000 0.714588 Tl\n0.500000 0.000000 0.500000 Pb\n",
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"formula_full": "Ba1 Tl2 Pb1",
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{
"id": "mp-1227928",
"created_at": "2022-09-04T14:47:05.683148Z",
"structure_string": "Ba3 Sr3 Pb18\n1.0\n3.631798 -6.290459 0.000000\n3.631798 6.290459 0.000000\n0.000000 0.000000 17.549804\nBa Sr Pb\n3 3 18\ndirect\n0.333333 0.666667 0.249940 Ba\n0.333333 0.666667 0.750031 Ba\n0.000000 0.000000 0.411157 Ba\n0.666667 0.333333 0.588499 Sr\n0.666667 0.333333 0.911489 Sr\n0.000000 0.000000 0.088788 Sr\n0.998719 0.499359 0.419639 Pb\n0.500641 0.499359 0.419639 Pb\n0.500641 0.001281 0.419639 Pb\n0.665406 0.832703 0.580814 Pb\n0.167297 0.832703 0.580814 Pb\n0.167297 0.334594 0.580814 Pb\n0.667498 0.833749 0.919812 Pb\n0.166251 0.833749 0.919812 Pb\n0.166251 0.332502 0.919812 Pb\n0.998887 0.499444 0.080356 Pb\n0.500556 0.499444 0.080356 Pb\n0.500556 0.001113 0.080356 Pb\n0.367888 0.183944 0.249108 Pb\n0.816056 0.183944 0.249108 Pb\n0.816056 0.632112 0.249108 Pb\n0.300630 0.150315 0.750123 Pb\n0.849685 0.150315 0.750123 Pb\n0.849685 0.699370 0.750123 Pb\n",
"nsites": 24,
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"density": 9.120814158283762,
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"volume": 801.8742866712435,
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"formula_full": "Ba3 Sr3 Pb18",
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"updated_at": "2021-11-28T01:37:50.929000Z",
"spacegroup": 156
},
{
"id": "mp-30432",
"created_at": "2022-09-04T14:42:03.452362Z",
"structure_string": "Ba2 Rh6 Pb12\n1.0\n4.206038 -13.768929 0.000000\n4.206038 13.768929 0.000000\n0.000000 0.000000 4.601793\nBa Rh Pb\n2 6 12\ndirect\n0.589272 0.410728 0.250000 Ba\n0.410728 0.589272 0.750000 Ba\n0.971448 0.406275 0.750000 Rh\n0.963025 0.036975 0.750000 Rh\n0.028552 0.593725 0.250000 Rh\n0.036975 0.963025 0.250000 Rh\n0.406275 0.971448 0.250000 Rh\n0.593725 0.028552 0.750000 Rh\n0.752979 0.845174 0.250000 Pb\n0.845174 0.752979 0.750000 Pb\n0.154826 0.247021 0.250000 Pb\n0.526066 0.869763 0.250000 Pb\n0.130237 0.473934 0.250000 Pb\n0.869763 0.526066 0.750000 Pb\n0.247021 0.154826 0.750000 Pb\n0.749871 0.250129 0.250000 Pb\n0.250129 0.749871 0.750000 Pb\n0.134762 0.865238 0.250000 Pb\n0.865238 0.134762 0.750000 Pb\n0.473934 0.130237 0.750000 Pb\n",
"nsites": 20,
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"elements": [
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"density": 10.525456053021554,
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"volume": 533.003949780374,
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"formula_full": "Ba2 Rh6 Pb12",
"formula_reduced": "Ba(RhPb2)3",
"formula_anonymous": "AB3C6",
"energy": -97.42900070000002,
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"updated_at": "2021-11-28T01:35:35.099000Z",
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}
]
}