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{
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{
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{
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{
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"structure_string": "Ba2 Sc1 Ir1 O6\n1.0\n0.000000 4.117789 4.117789\n4.117789 0.000000 4.117789\n4.117789 4.117789 0.000000\nBa Sc Ir O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ir\n0.742830 0.742830 0.257170 O\n0.257170 0.257170 0.742830 O\n0.742830 0.257170 0.742830 O\n0.257170 0.742830 0.742830 O\n0.257170 0.742830 0.257170 O\n0.742830 0.257170 0.257170 O\n",
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{
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"structure_string": "Ba2 Sc1 Cu1 O4\n1.0\n4.176956 0.000000 0.000000\n0.000000 4.176956 0.000000\n0.000000 0.000000 8.078857\nBa Sc Cu O\n2 1 1 4\ndirect\n0.500000 0.500000 0.767977 Ba\n0.500000 0.500000 0.232023 Ba\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.724671 O\n0.000000 0.000000 0.275329 O\n",
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{
"id": "mp-1228045",
"created_at": "2022-09-04T14:39:18.493513Z",
"structure_string": "Ba2 Sc16 Ni4 O30\n1.0\n5.415253 -6.048480 0.000000\n5.415253 6.048480 0.000000\n0.000000 0.000000 9.808468\nBa Sc Ni O\n2 16 4 30\ndirect\n0.764635 0.764635 0.511566 Ba\n0.235365 0.235365 0.011566 Ba\n0.436251 0.436251 0.636790 Sc\n0.063455 0.063455 0.363116 Sc\n0.563749 0.563749 0.136790 Sc\n0.936545 0.936545 0.863116 Sc\n0.031522 0.296242 0.648372 Sc\n0.203063 0.462262 0.354204 Sc\n0.703758 0.968478 0.148372 Sc\n0.537738 0.796937 0.854204 Sc\n0.462262 0.203063 0.354204 Sc\n0.296242 0.031522 0.648372 Sc\n0.796937 0.537738 0.854204 Sc\n0.968478 0.703758 0.148372 Sc\n0.174769 0.650780 0.885924 Sc\n0.349220 0.825231 0.385924 Sc\n0.650780 0.174769 0.885924 Sc\n0.825231 0.349220 0.385924 Sc\n0.844949 0.330855 0.111994 Ni\n0.669145 0.155051 0.611994 Ni\n0.330855 0.844949 0.111994 Ni\n0.155051 0.669145 0.611994 Ni\n0.111562 0.856190 0.003618 O\n0.643170 0.390679 0.993995 O\n0.143810 0.888438 0.503618 O\n0.609321 0.356830 0.493995 O\n0.390679 0.643170 0.993995 O\n0.856190 0.111562 0.003618 O\n0.356830 0.609321 0.493995 O\n0.888438 0.143810 0.503618 O\n0.101184 0.101184 0.763815 O\n0.397947 0.397947 0.235752 O\n0.898816 0.898816 0.263815 O\n0.602053 0.602053 0.735752 O\n0.816678 0.320503 0.750724 O\n0.183322 0.679497 0.250724 O\n0.679497 0.183322 0.250724 O\n0.320503 0.816678 0.750724 O\n0.996950 0.506920 0.998944 O\n0.493080 0.003050 0.498944 O\n0.506920 0.996950 0.998944 O\n0.003050 0.493080 0.498944 O\n0.712059 0.969807 0.757000 O\n0.534233 0.789479 0.240787 O\n0.030193 0.287941 0.257000 O\n0.210521 0.465767 0.740787 O\n0.789479 0.534233 0.240787 O\n0.969807 0.712059 0.757000 O\n0.465767 0.210521 0.740787 O\n0.287941 0.030193 0.257000 O\n0.749827 0.749827 0.997835 O\n0.250173 0.250173 0.497835 O\n",
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{
"id": "mp-1214365",
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"structure_string": "Ba2 Sc12 Ni8 O30\n1.0\n5.329992 -5.939102 0.000000\n5.329992 5.939102 0.000000\n0.000000 0.000000 9.756269\nBa Sc Ni O\n2 12 8 30\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.187165 0.187165 0.139426 Sc\n0.812835 0.812835 0.860574 Sc\n0.312835 0.312835 0.639426 Sc\n0.687165 0.687165 0.360574 Sc\n0.280797 0.547708 0.354956 Sc\n0.719203 0.452292 0.645044 Sc\n0.219203 0.952292 0.854956 Sc\n0.047708 0.780797 0.145044 Sc\n0.780797 0.047708 0.145044 Sc\n0.952292 0.219203 0.854956 Sc\n0.452292 0.719203 0.645044 Sc\n0.547708 0.280797 0.354956 Sc\n0.905250 0.420574 0.116577 Ni\n0.094750 0.579426 0.883423 Ni\n0.594750 0.079426 0.616577 Ni\n0.920574 0.405250 0.383423 Ni\n0.405250 0.920574 0.383423 Ni\n0.079426 0.594750 0.616577 Ni\n0.579426 0.094750 0.883423 Ni\n0.420574 0.905250 0.116577 Ni\n0.060098 0.560098 0.250000 O\n0.939902 0.439902 0.750000 O\n0.439902 0.939902 0.750000 O\n0.560098 0.060098 0.250000 O\n0.958720 0.218299 0.244649 O\n0.041280 0.781701 0.755351 O\n0.541280 0.281701 0.744649 O\n0.718299 0.458720 0.255351 O\n0.458720 0.718299 0.255351 O\n0.281701 0.541280 0.744649 O\n0.781701 0.041280 0.755351 O\n0.218299 0.958720 0.244649 O\n0.352932 0.352932 0.238170 O\n0.647068 0.647068 0.761830 O\n0.147068 0.147068 0.738170 O\n0.852932 0.852932 0.261830 O\n0.103470 0.363467 0.998036 O\n0.896530 0.636533 0.001964 O\n0.396530 0.136533 0.498036 O\n0.863467 0.603470 0.501964 O\n0.603470 0.863467 0.501964 O\n0.136533 0.396530 0.498036 O\n0.636533 0.896530 0.001964 O\n0.363467 0.103470 0.998036 O\n0.748731 0.251269 0.000000 O\n0.251269 0.748731 0.000000 O\n0.751269 0.248731 0.500000 O\n0.248731 0.751269 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
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{
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{
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"id": "mp-9768",
"created_at": "2022-09-04T14:44:10.380458Z",
"structure_string": "Ba2 Sb4 Pd2\n1.0\n2.478905 -9.398303 0.000000\n2.478905 9.398303 0.000000\n0.000000 0.000000 4.985609\nBa Sb Pd\n2 4 2\ndirect\n0.393400 0.606600 0.750000 Ba\n0.606600 0.393400 0.250000 Ba\n0.042472 0.957528 0.750000 Sb\n0.957528 0.042472 0.250000 Sb\n0.249699 0.750301 0.250000 Sb\n0.750301 0.249699 0.750000 Sb\n0.813864 0.186136 0.250000 Pd\n0.186136 0.813864 0.750000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"Pd"
],
"chemical_system": "Ba-Pd-Sb",
"density": 6.966081573455931,
"density_atomic": 0.03443756609455693,
"volume": 232.3044543285668,
"volume_molar": 17.487126539270257,
"formula_full": "Ba2 Sb4 Pd2",
"formula_reduced": "BaSb2Pd",
"formula_anonymous": "ABC2",
"energy": -37.96322669,
"energy_per_atom": -4.74540333625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.19522669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.66e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.408000Z",
"spacegroup": 63
},
{
"id": "mp-570298",
"created_at": "2022-09-04T14:44:59.393935Z",
"structure_string": "Ba2 Sb4 Au4\n1.0\n4.875057 0.000000 0.000000\n0.000000 4.995082 0.000000\n0.000000 0.245132 11.301995\nBa Sb Au\n2 4 4\ndirect\n0.250000 0.737721 0.755925 Ba\n0.750000 0.262279 0.244075 Ba\n0.750000 0.752690 0.501085 Sb\n0.250000 0.247310 0.498915 Sb\n0.250000 0.804880 0.123651 Sb\n0.750000 0.195120 0.876349 Sb\n0.750000 0.689727 0.000715 Au\n0.750000 0.251810 0.633781 Au\n0.250000 0.748190 0.366219 Au\n0.250000 0.310273 0.999285 Au\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"Au"
],
"chemical_system": "Au-Ba-Sb",
"density": 9.349322506244906,
"density_atomic": 0.03633478286371604,
"volume": 275.2183778697082,
"volume_molar": 16.574038112702517,
"formula_full": "Ba2 Sb4 Au4",
"formula_reduced": "Ba(SbAu)2",
"formula_anonymous": "AB2C2",
"energy": -39.54387252,
"energy_per_atom": -3.954387252,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.54387252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.21e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.656000Z",
"spacegroup": 11
}
]
}