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{
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{
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{
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{
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{
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"structure_string": "Ag25 Bi3 O18\n1.0\n5.872851 -10.172077 0.000000\n5.872851 10.172077 0.000000\n0.000000 0.000000 6.411156\nAg Bi O\n25 3 18\ndirect\n0.048170 0.304708 0.339322 Ag\n0.764991 0.249141 0.247580 Ag\n0.750859 0.515850 0.247580 Ag\n0.484150 0.235009 0.247580 Ag\n0.235009 0.750859 0.752420 Ag\n0.249141 0.484150 0.752420 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.695292 0.743462 0.339322 Ag\n0.951830 0.695292 0.660678 Ag\n0.743462 0.048170 0.660678 Ag\n0.304708 0.256538 0.660678 Ag\n0.979159 0.250047 0.844511 Ag\n0.270888 0.020841 0.844511 Ag\n0.749953 0.729112 0.844511 Ag\n0.020841 0.749953 0.155489 Ag\n0.729112 0.979159 0.155489 Ag\n0.250047 0.270888 0.155489 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.515850 0.764991 0.752420 Ag\n0.256538 0.951830 0.339322 Ag\n0.000000 0.000000 0.500000 Bi\n0.666667 0.333333 0.759159 Bi\n0.333333 0.666667 0.240841 Bi\n0.676223 0.182496 0.548791 O\n0.506273 0.323777 0.548791 O\n0.817504 0.493727 0.548791 O\n0.182496 0.506273 0.451209 O\n0.922427 0.095308 0.293294 O\n0.172882 0.077573 0.293294 O\n0.904692 0.827118 0.293294 O\n0.077573 0.904692 0.706706 O\n0.827118 0.922427 0.706706 O\n0.095308 0.172882 0.706706 O\n0.839674 0.310716 0.939415 O\n0.471042 0.160326 0.939415 O\n0.689284 0.528958 0.939415 O\n0.160326 0.689284 0.060585 O\n0.528958 0.839674 0.060585 O\n0.310716 0.471042 0.060585 O\n0.323777 0.817504 0.451209 O\n0.493727 0.676223 0.451209 O\n",
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{
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"formula_full": "Pm2 Ag1 Sn1",
"formula_reduced": "Pm2AgSn",
"formula_anonymous": "ABC2",
"energy": -18.46759837,
"energy_per_atom": -4.6168995925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.46759837,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.565234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.605000Z",
"spacegroup": 225
},
{
"id": "mp-29396",
"created_at": "2022-09-04T14:40:40.480935Z",
"structure_string": "Cu4 Pb2 O4\n1.0\n4.195550 4.123498 0.000000\n-4.195550 4.123498 0.000000\n0.000000 4.109594 4.490125\nCu Pb O\n4 2 4\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.872586 0.127414 0.750000 Pb\n0.127414 0.872586 0.250000 Pb\n0.284726 0.144375 0.708908 O\n0.855625 0.715274 0.791092 O\n0.715274 0.855625 0.291092 O\n0.144375 0.284726 0.208908 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cu",
"Pb",
"O"
],
"chemical_system": "Cu-O-Pb",
"density": 7.830004063341299,
"density_atomic": 0.06436605374351262,
"volume": 155.36139654993045,
"volume_molar": 9.356081986938596,
"formula_full": "Cu4 Pb2 O4",
"formula_reduced": "Cu2PbO2",
"formula_anonymous": "AB2C2",
"energy": -53.4244191,
"energy_per_atom": -5.34244191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.6764191,
"band_gap": 0.6290000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001693,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.215000Z",
"spacegroup": 15
}
]
}