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{
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"structure_string": "Li4 Si12 Ni6 O32\n1.0\n6.898547 0.000000 0.000000\n1.351190 9.552744 0.000000\n3.393491 1.461653 9.300055\nLi Si Ni O\n4 12 6 32\ndirect\n0.890661 0.884149 0.467526 Li\n0.840677 0.584344 0.799823 Li\n0.159323 0.415656 0.200177 Li\n0.109339 0.115851 0.532474 Li\n0.994889 0.861859 0.762750 Si\n0.543942 0.864353 0.770864 Si\n0.212898 0.675501 0.948828 Si\n0.259834 0.617168 0.350656 Si\n0.650519 0.603855 0.123938 Si\n0.793101 0.607667 0.378937 Si\n0.206899 0.392333 0.621063 Si\n0.349481 0.396145 0.876062 Si\n0.740166 0.382832 0.649344 Si\n0.787102 0.324499 0.051172 Si\n0.456058 0.135647 0.229136 Si\n0.005111 0.138141 0.237250 Si\n0.423811 0.865143 0.472287 Ni\n0.848700 0.891145 0.097662 Ni\n0.351820 0.883036 0.107632 Ni\n0.648180 0.116964 0.892368 Ni\n0.151300 0.108855 0.902338 Ni\n0.576189 0.134857 0.527713 Ni\n0.939514 0.977040 0.874950 O\n0.443923 0.975251 0.886039 O\n0.134445 0.915489 0.601534 O\n0.532473 0.930157 0.614297 O\n0.789559 0.809201 0.743012 O\n0.068964 0.707480 0.843278 O\n0.276044 0.784122 0.345624 O\n0.442529 0.713351 0.840796 O\n0.650864 0.769919 0.064881 O\n0.720418 0.773179 0.384250 O\n0.126961 0.765318 0.079199 O\n0.236434 0.501271 0.998926 O\n0.226760 0.445785 0.760165 O\n0.040445 0.569663 0.353985 O\n0.411722 0.561782 0.200843 O\n0.316543 0.508078 0.481317 O\n0.683457 0.491922 0.518683 O\n0.588278 0.438218 0.799157 O\n0.959555 0.430337 0.646015 O\n0.773240 0.554215 0.239835 O\n0.763566 0.498729 0.001074 O\n0.873039 0.234682 0.920801 O\n0.279582 0.226821 0.615750 O\n0.349136 0.230081 0.935119 O\n0.557471 0.286649 0.159204 O\n0.723956 0.215878 0.654376 O\n0.931036 0.292520 0.156722 O\n0.210441 0.190799 0.256988 O\n0.467527 0.069843 0.385703 O\n0.865555 0.084511 0.398466 O\n0.556077 0.024749 0.113961 O\n0.060486 0.022960 0.125050 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.3297021288395707,
"density_atomic": 0.08810944709080101,
"volume": 612.8741217085429,
"volume_molar": 6.834841164981883,
"formula_full": "Li4 Si12 Ni6 O32",
"formula_reduced": "Li2Si6Ni3O16",
"formula_anonymous": "A2B3C6D16",
"energy": -408.92412956,
"energy_per_atom": -7.5726690659259255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.69412956,
"band_gap": 3.411,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.674000Z",
"spacegroup": 2
},
{
"id": "mp-1195532",
"created_at": "2022-09-04T14:48:30.479564Z",
"structure_string": "Na4 Tm4 B4 Te2 O20\n1.0\n-6.141012 0.000000 1.520702\n-0.017962 0.000000 -6.729989\n0.000000 -9.935263 0.000000\nNa Tm B Te O\n4 4 4 2 20\ndirect\n0.416540 0.332609 0.111070 Na\n0.583460 0.167391 0.611070 Na\n0.583460 0.667391 0.888930 Na\n0.416540 0.832609 0.388930 Na\n0.872743 0.476306 0.334520 Tm\n0.127257 0.023694 0.834520 Tm\n0.127257 0.523694 0.665480 Tm\n0.872743 0.976306 0.165480 Tm\n0.663220 0.126618 0.900047 B\n0.336780 0.373382 0.400047 B\n0.336780 0.873382 0.099953 B\n0.663220 0.626618 0.599953 B\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.522386 0.446806 0.329079 O\n0.477614 0.053194 0.829079 O\n0.477614 0.553194 0.670921 O\n0.522386 0.946806 0.170921 O\n0.001192 0.319925 0.152147 O\n0.998808 0.180075 0.652147 O\n0.998808 0.680075 0.847853 O\n0.001192 0.819925 0.347853 O\n0.708450 0.337274 0.936554 O\n0.291550 0.162726 0.436554 O\n0.291550 0.662726 0.063446 O\n0.708450 0.837274 0.563446 O\n0.196331 0.491345 0.437908 O\n0.803669 0.008655 0.937908 O\n0.803669 0.508655 0.562092 O\n0.196331 0.991345 0.062092 O\n0.162738 0.362866 0.882496 O\n0.837262 0.137134 0.382496 O\n0.837262 0.637134 0.117504 O\n0.162738 0.862866 0.617504 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Na",
"Tm",
"B",
"Te",
"O"
],
"chemical_system": "B-Na-O-Te-Tm",
"density": 5.601854227589242,
"density_atomic": 0.08274815370200483,
"volume": 410.8853005040068,
"volume_molar": 7.277673870147141,
"formula_full": "Na4 Tm4 B4 Te2 O20",
"formula_reduced": "Na2Tm2B2TeO10",
"formula_anonymous": "AB2C2D2E10",
"energy": -252.76567249,
"energy_per_atom": -7.434284484999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.02567249,
"band_gap": 3.1794,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:43.741000Z",
"spacegroup": 14
}
]
}