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{
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"structure_string": "Sm1 Pa3\n1.0\n4.726050 0.000000 0.000000\n0.000000 4.726050 0.000000\n0.000000 0.000000 4.726050\nSm Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Pa"
],
"chemical_system": "Pa-Sm",
"density": 13.268523158701052,
"density_atomic": 0.03789352922496516,
"volume": 105.5589194728451,
"volume_molar": 15.892266788474455,
"formula_full": "Sm1 Pa3",
"formula_reduced": "SmPa3",
"formula_anonymous": "AB3",
"energy": -32.34333715,
"energy_per_atom": -8.0858342875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.34333715,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.104000Z",
"spacegroup": 221
},
{
"id": "mp-1314325",
"created_at": "2022-09-04T14:41:53.787696Z",
"structure_string": "Li10 Mn6 O16\n1.0\n-0.000028 -0.000602 5.899607\n8.534059 4.800142 -2.949577\n-1.609273 4.759511 2.950165\nLi Mn O\n10 6 16\ndirect\n0.496021 0.250031 0.749957 Li\n0.503913 0.750037 0.250017 Li\n0.000060 0.999947 0.499989 Li\n0.999896 0.499985 0.000122 Li\n0.472054 0.241718 0.254794 Li\n0.528070 0.758267 0.745117 Li\n0.989868 0.249918 0.749852 Li\n0.010083 0.750055 0.250311 Li\n0.985035 0.258356 0.244985 Li\n0.014723 0.741681 0.755064 Li\n0.500023 0.499956 0.999876 Mn\n0.500194 0.999814 0.999758 Mn\n0.499765 0.500006 0.499913 Mn\n0.000267 0.000020 0.000119 Mn\n0.999900 0.500129 0.500196 Mn\n0.500208 0.000064 0.499825 Mn\n0.711654 0.119363 0.140730 O\n0.767019 0.619401 0.640730 O\n0.232872 0.380686 0.359238 O\n0.288545 0.880654 0.859229 O\n0.721616 0.111239 0.635813 O\n0.721708 0.610330 0.133248 O\n0.252441 0.107612 0.110040 O\n0.245108 0.607654 0.610094 O\n0.255329 0.110252 0.633247 O\n0.253799 0.611254 0.135865 O\n0.278148 0.389704 0.866782 O\n0.278549 0.888748 0.364113 O\n0.754683 0.392367 0.389982 O\n0.747661 0.892319 0.889946 O\n0.746065 0.388785 0.864195 O\n0.744721 0.889650 0.366857 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.813625267394422,
"density_atomic": 0.11219631372326207,
"volume": 285.21436166726147,
"volume_molar": 5.367503227293116,
"formula_full": "Li10 Mn6 O16",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -221.57079328,
"energy_per_atom": -6.92408729,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.57079328,
"band_gap": 0.8321999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0009306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.740000Z",
"spacegroup": 15
},
{
"id": "mp-1206537",
"created_at": "2022-09-04T14:41:49.634330Z",
"structure_string": "La1 Mg2 Ti1 O6\n1.0\n0.000000 4.217910 4.217910\n4.217910 0.000000 4.217910\n4.217910 4.217910 0.000000\nLa Mg Ti O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Ti\n0.770265 0.229735 0.229735 O\n0.229735 0.770265 0.770265 O\n0.229735 0.770265 0.229735 O\n0.770265 0.229735 0.770265 O\n0.229735 0.229735 0.770265 O\n0.770265 0.770265 0.229735 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Mg",
"Ti",
"O"
],
"chemical_system": "La-Mg-O-Ti",
"density": 3.6665025243934304,
"density_atomic": 0.066631268029923,
"volume": 150.07968924603333,
"volume_molar": 9.038010138566712,
"formula_full": "La1 Mg2 Ti1 O6",
"formula_reduced": "LaMg2TiO6",
"formula_anonymous": "ABC2D6",
"energy": -69.58198309,
"energy_per_atom": -6.958198308999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.45998309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.999976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.834000Z",
"spacegroup": 225
}
]
}