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{
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{
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"structure_string": "Sr2 Tb1 W1 O6\n1.0\n-0.000000 -4.213322 -4.213322\n4.213322 -0.000000 -4.213322\n4.213322 -4.213322 0.000000\nSr Tb W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.736164 0.263836 0.263836 O\n0.263836 0.736164 0.736164 O\n0.736164 0.263836 0.736164 O\n0.263836 0.736164 0.263836 O\n0.736164 0.736164 0.263836 O\n0.263836 0.263836 0.736164 O\n",
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{
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{
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"structure_string": "Sr2 Tb1 V1 O6\n1.0\n-0.000000 -4.118474 -4.118474\n4.118474 0.000000 -4.118474\n4.118474 -4.118474 -0.000000\nSr Tb V O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 V\n0.730739 0.269261 0.269261 O\n0.269261 0.730739 0.730739 O\n0.730739 0.269261 0.730739 O\n0.269261 0.730739 0.269261 O\n0.730739 0.730739 0.269261 O\n0.269261 0.269261 0.730739 O\n",
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{
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{
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{
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{
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"structure_string": "Sr8 Tb4 Sn4 O24\n1.0\n8.475692 0.000000 0.000000\n-0.000000 8.475692 0.000000\n-0.000000 -0.000000 8.475692\nSr Tb Sn O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.250000 0.750000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.750000 0.750000 Sn\n0.750000 0.250000 0.250000 Sn\n0.250000 0.750000 0.250000 Sn\n0.250000 0.250000 0.750000 Sn\n0.215809 0.290417 0.510047 O\n0.215809 0.709583 0.489953 O\n0.784191 0.290417 0.489953 O\n0.784191 0.709583 0.510047 O\n0.290417 0.510047 0.215809 O\n0.709583 0.489953 0.215809 O\n0.290417 0.489953 0.784191 O\n0.709583 0.510047 0.784191 O\n0.510047 0.215809 0.290417 O\n0.489953 0.215809 0.709583 O\n0.489953 0.784191 0.290417 O\n0.510047 0.784191 0.709583 O\n0.284191 0.209583 0.989953 O\n0.284191 0.790417 0.010047 O\n0.715809 0.209583 0.010047 O\n0.715809 0.790417 0.989953 O\n0.209583 0.989953 0.284191 O\n0.790417 0.010047 0.284191 O\n0.209583 0.010047 0.715809 O\n0.790417 0.989953 0.715809 O\n0.989953 0.284191 0.209583 O\n0.010047 0.284191 0.790417 O\n0.010047 0.715809 0.209583 O\n0.989953 0.715809 0.790417 O\n",
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{
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"structure_string": "Sr2 Tb1 Se1 O6\n1.0\n0.000000 -4.144134 -4.144134\n4.144134 0.000000 -4.144134\n4.144134 -4.144134 0.000000\nSr Tb Se O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 -0.000000 Se\n0.766019 0.233981 0.233981 O\n0.233981 0.766019 0.766019 O\n0.766019 0.233981 0.766019 O\n0.233981 0.766019 0.233981 O\n0.766019 0.766019 0.233981 O\n0.233981 0.233981 0.766019 O\n",
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"updated_at": "2021-11-28T01:37:29.074000Z",
"spacegroup": 225
},
{
"id": "mp-1103380",
"created_at": "2022-09-04T14:46:37.205038Z",
"structure_string": "Sr1 Tb2 Sc2 O7\n1.0\n2.860698 2.861304 0.000000\n-2.860698 2.861304 0.000000\n0.000000 -2.861304 10.120614\nSr Tb Sc O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.683030 0.683030 0.366059 Tb\n0.316970 0.316970 0.633941 Tb\n0.897269 0.897269 0.794539 Sc\n0.102731 0.102731 0.205461 Sc\n0.000000 0.000000 0.000000 O\n0.788306 0.788306 0.576612 O\n0.211694 0.211694 0.423388 O\n0.386130 0.886130 0.772260 O\n0.113870 0.613870 0.227740 O\n0.613870 0.113870 0.227740 O\n0.886130 0.386130 0.772260 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sr",
"Tb",
"Sc",
"O"
],
"chemical_system": "O-Sc-Sr-Tb",
"density": 6.087451513924481,
"density_atomic": 0.07242831385440826,
"volume": 165.681062576188,
"volume_molar": 8.314622334168103,
"formula_full": "Sr1 Tb2 Sc2 O7",
"formula_reduced": "SrTb2Sc2O7",
"formula_anonymous": "AB2C2D7",
"energy": -102.90476163,
"energy_per_atom": -8.5753968025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.09576163,
"band_gap": 3.4946000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005296,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.653000Z",
"spacegroup": 139
},
{
"id": "mp-1517218",
"created_at": "2022-09-04T14:46:38.017710Z",
"structure_string": "Sr2 Tb1 Sb1 O6\n1.0\n0.000000 -4.207982 -4.207982\n4.207982 0.000000 -4.207982\n4.207982 -4.207982 0.000000\nSr Tb Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Sb\n0.763073 0.236927 0.236927 O\n0.236927 0.763073 0.763073 O\n0.763073 0.236927 0.763073 O\n0.236927 0.763073 0.236927 O\n0.763073 0.763073 0.236927 O\n0.236927 0.236927 0.763073 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Tb",
"Sb",
"O"
],
"chemical_system": "O-Sb-Sr-Tb",
"density": 6.149998226294275,
"density_atomic": 0.06710399618296138,
"volume": 149.02242144766836,
"volume_molar": 8.97433998353902,
"formula_full": "Sr2 Tb1 Sb1 O6",
"formula_reduced": "Sr2TbSbO6",
"formula_anonymous": "ABC2D6",
"energy": -72.31627177,
"energy_per_atom": -7.231627177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.19427177,
"band_gap": 3.4629000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.628000Z",
"spacegroup": 225
}
]
}