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{
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{
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{
"id": "mp-1018107",
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{
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"structure_string": "Cs2 Li1 Fe1 C6 N6\n1.0\n0.000000 5.321568 5.321568\n5.321568 0.000000 5.321568\n5.321568 5.321568 0.000000\nCs Li Fe C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.179272 0.820728 0.179272 C\n0.820728 0.179272 0.820728 C\n0.820728 0.820728 0.179272 C\n0.179272 0.179272 0.820728 C\n0.179272 0.820728 0.820728 C\n0.820728 0.179272 0.179272 C\n0.289903 0.710097 0.289903 N\n0.710097 0.710097 0.289903 N\n0.710097 0.289903 0.710097 N\n0.289903 0.289903 0.710097 N\n0.289903 0.710097 0.710097 N\n0.710097 0.289903 0.289903 N\n",
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"formula_full": "Cs2 Li1 Fe1 C6 N6",
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{
"id": "mp-757680",
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"structure_string": "Li8 Ni8 P8 O32\n1.0\n4.785757 0.000000 0.000000\n0.000000 7.364897 0.000000\n0.000000 0.799388 17.614166\nLi Ni P O\n8 8 8 32\ndirect\n0.779530 0.137043 0.775971 Li\n0.720470 0.137043 0.275971 Li\n0.216755 0.346025 0.514190 Li\n0.283245 0.346025 0.014190 Li\n0.716755 0.653975 0.985810 Li\n0.783245 0.653975 0.485810 Li\n0.279530 0.862957 0.724029 Li\n0.220470 0.862957 0.224029 Li\n0.713684 0.041834 0.600103 Ni\n0.786316 0.041834 0.100103 Ni\n0.349506 0.497348 0.827085 Ni\n0.150494 0.497348 0.327085 Ni\n0.849506 0.502652 0.672915 Ni\n0.650494 0.502652 0.172915 Ni\n0.213684 0.958166 0.899897 Ni\n0.286316 0.958166 0.399897 Ni\n0.358205 0.255052 0.678845 P\n0.141795 0.255052 0.178845 P\n0.691444 0.224562 0.930734 P\n0.808556 0.224562 0.430734 P\n0.191444 0.775438 0.569266 P\n0.308556 0.775438 0.069266 P\n0.858205 0.744948 0.821155 P\n0.641795 0.744948 0.321155 P\n0.493584 0.073070 0.706502 O\n0.006416 0.073070 0.206502 O\n0.597725 0.172038 0.012194 O\n0.549952 0.108171 0.870776 O\n0.459834 0.279749 0.596097 O\n0.039060 0.261434 0.691038 O\n0.902275 0.172038 0.512194 O\n0.950048 0.108171 0.370776 O\n0.040166 0.279749 0.096097 O\n0.460940 0.261434 0.191038 O\n0.013049 0.211502 0.920552 O\n0.486951 0.211502 0.420552 O\n0.493940 0.411710 0.725370 O\n0.006060 0.411710 0.225370 O\n0.579259 0.425036 0.916746 O\n0.920741 0.425036 0.416746 O\n0.079259 0.574964 0.583254 O\n0.420741 0.574964 0.083254 O\n0.993940 0.588290 0.774630 O\n0.506060 0.588290 0.274630 O\n0.513049 0.788498 0.579448 O\n0.986951 0.788498 0.079448 O\n0.539060 0.738566 0.808962 O\n0.959834 0.720251 0.903903 O\n0.049952 0.891829 0.629224 O\n0.097725 0.827962 0.487806 O\n0.960940 0.738566 0.308962 O\n0.540166 0.720251 0.403903 O\n0.450048 0.891829 0.129224 O\n0.402275 0.827962 0.987806 O\n0.993584 0.926930 0.793498 O\n0.506416 0.926930 0.293498 O\n",
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"formula_full": "Li8 Ni8 P8 O32",
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{
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"structure_string": "Ti1 Tl2 F6\n1.0\n3.019712 -5.230294 0.000000\n3.019712 5.230294 0.000000\n0.000000 0.000000 4.951724\nTi Tl F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.666667 0.333333 0.310919 Tl\n0.333333 0.666667 0.689081 Tl\n0.849800 0.150200 0.784475 F\n0.849800 0.699601 0.784475 F\n0.300399 0.150200 0.784475 F\n0.150200 0.849800 0.215525 F\n0.150200 0.300399 0.215525 F\n0.699601 0.849800 0.215525 F\n",
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"volume": 156.41487504614997,
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"formula_full": "Ti1 Tl2 F6",
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:53.352046Z",
"structure_string": "U4 Fe4 B16\n1.0\n3.375396 0.000000 0.000000\n0.000000 5.873074 0.000000\n0.000000 0.000000 11.381203\nU Fe B\n4 4 16\ndirect\n0.000000 0.627420 0.349569 U\n0.000000 0.372580 0.650431 U\n0.000000 0.127420 0.150431 U\n0.000000 0.872580 0.849569 U\n0.000000 0.634783 0.088891 Fe\n0.000000 0.365217 0.911109 Fe\n0.000000 0.134783 0.411109 Fe\n0.000000 0.865217 0.588891 Fe\n0.500000 0.783738 0.186782 B\n0.500000 0.216262 0.813218 B\n0.500000 0.283738 0.313218 B\n0.500000 0.716262 0.686782 B\n0.500000 0.864972 0.034086 B\n0.500000 0.135028 0.965914 B\n0.500000 0.364972 0.465914 B\n0.500000 0.635028 0.534086 B\n0.500000 0.886362 0.454281 B\n0.500000 0.113638 0.545719 B\n0.500000 0.386362 0.045719 B\n0.500000 0.613638 0.954281 B\n0.500000 0.975761 0.308728 B\n0.500000 0.024239 0.691272 B\n0.500000 0.475761 0.191272 B\n0.500000 0.524239 0.808728 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"U",
"Fe",
"B"
],
"chemical_system": "B-Fe-U",
"density": 9.924589226866964,
"density_atomic": 0.10637335761252206,
"volume": 225.62040475795573,
"volume_molar": 5.66132431575243,
"formula_full": "U4 Fe4 B16",
"formula_reduced": "UFeB4",
"formula_anonymous": "ABC4",
"energy": -198.92555817,
"energy_per_atom": -8.28856492375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.92555817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3389831,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.626000Z",
"spacegroup": 55
},
{
"id": "mp-1223106",
"created_at": "2022-09-04T14:40:19.976345Z",
"structure_string": "La2 Ti3 V1 O10\n1.0\n-1.951068 1.951068 13.033910\n1.951068 -1.951068 13.033910\n1.951068 1.951068 -13.033910\nLa Ti V O\n2 3 1 10\ndirect\n0.581745 0.581745 0.000000 La\n0.418255 0.418255 0.000000 La\n0.841983 0.841983 0.000000 Ti\n0.158017 0.158017 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.750000 0.500000 V\n0.770524 0.770524 0.000000 O\n0.229476 0.229476 0.000000 O\n0.925771 0.925771 0.000000 O\n0.074229 0.074229 0.000000 O\n0.355044 0.855044 0.500000 O\n0.857029 0.357029 0.500000 O\n0.642971 0.142971 0.500000 O\n0.144956 0.644956 0.500000 O\n0.499743 0.999743 0.500000 O\n0.000257 0.500257 0.500000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ti",
"V",
"O"
],
"chemical_system": "La-O-Ti-V",
"density": 5.290848683134221,
"density_atomic": 0.08061956704233565,
"volume": 198.46298593489024,
"volume_molar": 7.469825230936308,
"formula_full": "La2 Ti3 V1 O10",
"formula_reduced": "La2Ti3VO10",
"formula_anonymous": "AB2C3D10",
"energy": -146.99379747999998,
"energy_per_atom": -9.187112342499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.42379748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7980933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.625000Z",
"spacegroup": 119
}
]
}