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{
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{
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{
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{
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"structure_string": "Li2 Cu2 Si4 O10\n1.0\n4.936290 0.000000 0.000000\n0.000000 5.736635 0.000000\n0.000000 2.328665 7.624015\nLi Cu Si O\n2 2 4 10\ndirect\n0.682505 0.057494 0.176195 Li\n0.182505 0.942506 0.823805 Li\n0.714332 0.985702 0.627649 Cu\n0.214332 0.014298 0.372351 Cu\n0.182205 0.352534 0.984930 Si\n0.668766 0.450424 0.404467 Si\n0.168766 0.549576 0.595533 Si\n0.682205 0.647466 0.015070 Si\n0.282842 0.105072 0.125115 O\n0.739843 0.182598 0.385727 O\n0.225451 0.327566 0.784477 O\n0.853553 0.401666 0.006430 O\n0.344159 0.468934 0.447080 O\n0.844159 0.531066 0.552920 O\n0.353553 0.598334 0.993570 O\n0.725451 0.672434 0.215523 O\n0.239843 0.817402 0.614273 O\n0.782842 0.894928 0.874885 O\n",
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{
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"structure_string": "Sr2 Mg1 Ti6 N2 O11\n1.0\n-0.000021 3.917466 0.000096\n-7.639373 1.958953 0.433357\n-2.067215 0.000048 9.690110\nSr Mg Ti N O\n2 1 6 2 11\ndirect\n0.570293 0.856385 0.709741 Sr\n0.422231 0.152534 0.303454 Sr\n0.495757 0.005509 0.012628 Mg\n0.139279 0.718383 0.051240 Ti\n0.155722 0.685460 0.412128 Ti\n0.250525 0.495949 0.750038 Ti\n0.742527 0.511924 0.242242 Ti\n0.841017 0.314878 0.582192 Ti\n0.855924 0.285126 0.959057 Ti\n0.215779 0.565404 0.246598 N\n0.827321 0.342321 0.123349 N\n0.039389 0.918107 0.325817 O\n0.139523 0.717997 0.610433 O\n0.169733 0.657501 0.882590 O\n0.626644 0.743683 0.068343 O\n0.687168 0.622571 0.428529 O\n0.772005 0.453012 0.754795 O\n0.311624 0.373739 0.587014 O\n0.367255 0.262393 0.917976 O\n0.857618 0.281739 0.402702 O\n0.955369 0.085991 0.681734 O\n0.997957 0.001072 0.009241 O\n",
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{
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{
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"spacegroup": 225
},
{
"id": "mp-776015",
"created_at": "2022-09-04T14:43:17.511575Z",
"structure_string": "Li8 Ti12 Ni4 O32\n1.0\n5.990876 0.013090 0.009117\n0.022618 6.906822 4.883508\n-0.000062 -6.888001 9.740613\nLi Ti Ni O\n8 12 4 32\ndirect\n0.237416 0.118865 0.499916 Li\n0.737382 0.618789 0.750068 Li\n0.237367 0.118905 0.000027 Li\n0.737351 0.618829 0.249952 Li\n0.001735 0.500805 0.499906 Li\n0.501651 0.000957 0.750070 Li\n0.001641 0.500900 0.000020 Li\n0.501604 0.001045 0.249975 Li\n0.505801 0.498485 0.500016 Ti\n0.005433 0.998594 0.749957 Ti\n0.505440 0.498420 0.999880 Ti\n0.005114 0.998550 0.250071 Ti\n0.751495 0.252858 0.622734 Ti\n0.250849 0.752837 0.872897 Ti\n0.751518 0.252980 0.122702 Ti\n0.251059 0.752939 0.372973 Ti\n0.751226 0.252831 0.377181 Ti\n0.251199 0.752893 0.627161 Ti\n0.751345 0.252872 0.877084 Ti\n0.251116 0.753030 0.127174 Ti\n0.764445 0.882262 0.500126 Ni\n0.264608 0.381979 0.749812 Ni\n0.764368 0.882599 0.999910 Ni\n0.264709 0.382234 0.250032 Ni\n0.519704 0.259036 0.500128 O\n0.019223 0.760082 0.749863 O\n0.519674 0.259041 0.999968 O\n0.019278 0.760023 0.249982 O\n0.480417 0.741101 0.499853 O\n0.980887 0.239967 0.750131 O\n0.480188 0.741026 0.999853 O\n0.980852 0.239827 0.250153 O\n0.730901 0.479348 0.614403 O\n0.230121 0.979303 0.864501 O\n0.730804 0.479336 0.114303 O\n0.230093 0.979343 0.364528 O\n0.730854 0.479396 0.385702 O\n0.230158 0.979367 0.635449 O\n0.730783 0.479373 0.885694 O\n0.230121 0.979319 0.135491 O\n0.959982 0.251839 0.500089 O\n0.459001 0.751198 0.750019 O\n0.960054 0.251870 0.000054 O\n0.459001 0.751201 0.249952 O\n0.034064 0.747914 0.499954 O\n0.534651 0.248905 0.750233 O\n0.033311 0.748435 0.999915 O\n0.534603 0.248895 0.250208 O\n0.267964 0.517234 0.615966 O\n0.766172 0.017739 0.865764 O\n0.267930 0.517183 0.115968 O\n0.765838 0.017634 0.365806 O\n0.267766 0.517145 0.384036 O\n0.766250 0.017840 0.634151 O\n0.267287 0.516905 0.884032 O\n0.766177 0.017718 0.134203 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 3.781326863317997,
"density_atomic": 0.09262924568347747,
"volume": 604.5606826094329,
"volume_molar": 6.501338443992303,
"formula_full": "Li8 Ti12 Ni4 O32",
"formula_reduced": "Li2Ti3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -454.1921122,
"energy_per_atom": -8.110573432142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.0441122,
"band_gap": 2.049,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.071000Z",
"spacegroup": 160
}
]
}