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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": "Cs2 Ca20 P14 O56\n1.0\n12.872979 -5.342178 0.000000\n12.872979 5.342178 0.000000\n10.656020 0.000000 8.983412\nCs Ca P O\n2 20 14 56\ndirect\n0.666290 0.666290 0.666290 Cs\n0.166290 0.166290 0.166290 Cs\n0.986793 0.986793 0.986793 Ca\n0.486793 0.486793 0.486793 Ca\n0.049145 0.644621 0.060904 Ca\n0.060904 0.049145 0.644621 Ca\n0.644621 0.060904 0.049145 Ca\n0.560904 0.144621 0.549145 Ca\n0.549145 0.560904 0.144621 Ca\n0.144621 0.549145 0.560904 Ca\n0.830092 0.431894 0.401046 Ca\n0.401046 0.830092 0.431894 Ca\n0.431894 0.401046 0.830092 Ca\n0.901046 0.931894 0.330092 Ca\n0.330092 0.901046 0.931894 Ca\n0.931894 0.330092 0.901046 Ca\n0.054612 0.430622 0.453161 Ca\n0.453161 0.054612 0.430622 Ca\n0.430622 0.453161 0.054612 Ca\n0.953161 0.930622 0.554612 Ca\n0.554612 0.953161 0.930622 Ca\n0.930622 0.554612 0.953161 Ca\n0.255810 0.255810 0.255810 P\n0.755810 0.755810 0.755810 P\n0.673113 0.711313 0.173469 P\n0.173469 0.673113 0.711313 P\n0.711313 0.173469 0.673113 P\n0.673469 0.211313 0.173113 P\n0.173113 0.673469 0.211313 P\n0.211313 0.173113 0.673469 P\n0.764423 0.800677 0.298510 P\n0.298510 0.764423 0.800677 P\n0.800677 0.298510 0.764423 P\n0.798510 0.300677 0.264423 P\n0.264423 0.798510 0.300677 P\n0.300677 0.264423 0.798510 P\n0.297515 0.297515 0.297515 O\n0.797515 0.797515 0.797515 O\n0.097589 0.374518 0.256659 O\n0.256659 0.097589 0.374518 O\n0.374518 0.256659 0.097589 O\n0.756659 0.874518 0.597589 O\n0.597589 0.756659 0.874518 O\n0.874518 0.597589 0.756659 O\n0.608124 0.633717 0.347278 O\n0.347278 0.608124 0.633717 O\n0.633717 0.347278 0.608124 O\n0.847278 0.133717 0.108124 O\n0.108124 0.847278 0.133717 O\n0.133717 0.108124 0.847278 O\n0.587401 0.882744 0.125220 O\n0.125220 0.587401 0.882744 O\n0.882744 0.125220 0.587401 O\n0.625220 0.382744 0.087401 O\n0.087401 0.625220 0.382744 O\n0.382744 0.087401 0.625220 O\n0.650800 0.674570 0.109497 O\n0.109497 0.650800 0.674570 O\n0.674570 0.109497 0.650800 O\n0.609497 0.174570 0.150800 O\n0.150800 0.609497 0.174570 O\n0.174570 0.150800 0.609497 O\n0.842919 0.652035 0.113240 O\n0.113240 0.842919 0.652035 O\n0.652035 0.113240 0.842919 O\n0.613240 0.152035 0.342919 O\n0.342919 0.613240 0.152035 O\n0.152035 0.342919 0.613240 O\n0.596302 0.878663 0.332098 O\n0.332098 0.596302 0.878663 O\n0.878663 0.332098 0.596302 O\n0.832098 0.378663 0.096302 O\n0.096302 0.832098 0.378663 O\n0.378663 0.096302 0.832098 O\n0.850316 0.856819 0.124693 O\n0.124693 0.850316 0.856819 O\n0.856819 0.124693 0.850316 O\n0.624693 0.356819 0.350316 O\n0.350316 0.624693 0.356819 O\n0.356819 0.350316 0.624693 O\n0.830086 0.628320 0.368385 O\n0.368385 0.830086 0.628320 O\n0.628320 0.368385 0.830086 O\n0.868385 0.128320 0.330086 O\n0.330086 0.868385 0.128320 O\n0.128320 0.330086 0.868385 O\n0.776097 0.854168 0.354870 O\n0.354870 0.776097 0.854168 O\n0.854168 0.354870 0.776097 O\n0.854870 0.354168 0.276097 O\n0.276097 0.854870 0.354168 O\n0.354168 0.276097 0.854870 O\n",
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"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Ca-Cs-O-P",
"density": 3.2213874473019577,
"density_atomic": 0.07445932562477038,
"volume": 1235.5739086816866,
"volume_molar": 8.087826084200545,
"formula_full": "Cs2 Ca20 P14 O56",
"formula_reduced": "CsCa10(PO4)7",
"formula_anonymous": "AB7C10D28",
"energy": -696.90491014,
"energy_per_atom": -7.575053371086956,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -658.43291014,
"band_gap": 5.1276,
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"is_magnetic": false,
"total_magnetization": 7.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.771000Z",
"spacegroup": 161
},
{
"id": "mp-772004",
"created_at": "2022-09-04T14:47:31.494603Z",
"structure_string": "Li3 Co3 Te1 O8\n1.0\n3.049288 5.225655 0.000000\n-3.049288 5.225655 0.000000\n0.000000 3.457201 4.959518\nLi Co Te O\n3 3 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Te\n0.723564 0.723564 0.261130 O\n0.230297 0.773055 0.725876 O\n0.773055 0.230297 0.725876 O\n0.276436 0.276436 0.738870 O\n0.226907 0.226907 0.268771 O\n0.769703 0.226945 0.274124 O\n0.226945 0.769703 0.274124 O\n0.773093 0.773093 0.731229 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-O-Te",
"density": 4.761539552582575,
"density_atomic": 0.09490358403477824,
"volume": 158.05514778560018,
"volume_molar": 6.345535652049911,
"formula_full": "Li3 Co3 Te1 O8",
"formula_reduced": "Li3Co3TeO8",
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"updated_at": "2021-11-28T01:38:16.604000Z",
"spacegroup": 12
}
]
}