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{
"id": "mp-1094098",
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{
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{
"id": "mp-756350",
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"structure_string": "Ti3 Nb3 O12\n1.0\n3.398178 4.531083 0.000000\n-3.398178 4.531083 0.000000\n0.000000 3.027894 6.755996\nTi Nb O\n3 3 12\ndirect\n0.327950 0.327950 0.671134 Ti\n0.337329 0.337329 0.158649 Ti\n0.008463 0.008463 0.002176 Ti\n0.664181 0.664181 0.834956 Nb\n0.661786 0.661786 0.328079 Nb\n0.997919 0.997919 0.505485 Nb\n0.627726 0.042065 0.664753 O\n0.972603 0.367397 0.330195 O\n0.566247 0.566247 0.630630 O\n0.232291 0.232291 0.964446 O\n0.900063 0.900063 0.298267 O\n0.100800 0.100800 0.706903 O\n0.772456 0.772456 0.029507 O\n0.430329 0.430329 0.369403 O\n0.367397 0.972603 0.330195 O\n0.042065 0.627726 0.664753 O\n0.696017 0.294378 0.005234 O\n0.294378 0.696017 0.005234 O\n",
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{
"id": "mp-1285073",
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"structure_string": "Li4 Cr2 Ni2 O8\n1.0\n-1.502263 2.402443 2.833565\n-0.617566 -7.185053 2.930790\n5.187846 -0.133527 0.029992\nLi Cr Ni O\n4 2 2 8\ndirect\n0.634779 0.862452 0.406902 Li\n0.117347 0.386082 0.848458 Li\n0.247656 0.753544 0.741786 Li\n0.743304 0.256238 0.230525 Li\n0.372870 0.125268 0.618513 Cr\n0.876302 0.627081 0.125385 Cr\n0.500858 0.500544 0.501283 Ni\n0.000540 0.996716 0.004508 Ni\n0.262661 0.230769 0.295264 O\n0.763656 0.742764 0.784583 O\n0.488034 0.017308 0.959358 O\n0.988290 0.506154 0.470476 O\n0.123393 0.882036 0.364719 O\n0.614697 0.379360 0.850004 O\n0.383615 0.614575 0.152577 O\n0.881998 0.119108 0.645658 O\n",
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{
"id": "mp-1187977",
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"structure_string": "Zr2 Fe1 Os1\n1.0\n0.000000 3.242743 3.242743\n3.242743 0.000000 3.242743\n3.242743 3.242743 0.000000\nZr Fe Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Os\n",
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{
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"structure_string": "Hf4 Sn2 C2\n1.0\n1.665999 -2.885595 0.000000\n1.665999 2.885595 0.000000\n0.000000 0.000000 14.580414\nHf Sn C\n4 2 2\ndirect\n0.333333 0.666667 0.084593 Hf\n0.666667 0.333333 0.584593 Hf\n0.666667 0.333333 0.915407 Hf\n0.333333 0.666667 0.415407 Hf\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"structure_string": "Mg18 Si10\n1.0\n-6.885163 0.000000 0.000000\n3.303372 6.575752 0.000000\n-0.172717 -1.092912 -12.967381\nMg Si\n18 10\ndirect\n0.369418 0.064980 0.681481 Mg\n0.727549 0.058753 0.467354 Mg\n0.129241 0.641044 0.539443 Mg\n0.832511 0.665715 0.361929 Mg\n0.709896 0.711637 0.599952 Mg\n0.469975 0.316255 0.473683 Mg\n0.793862 0.124634 0.118724 Mg\n0.356066 0.986550 0.940278 Mg\n0.831998 0.575306 0.036119 Mg\n0.818849 0.216743 0.891676 Mg\n0.403941 0.230500 0.157271 Mg\n0.281731 0.487965 0.014065 Mg\n0.312891 0.922368 0.333009 Mg\n0.958073 0.146043 0.676039 Mg\n0.103032 0.285054 0.325426 Mg\n0.117149 0.592991 0.781091 Mg\n0.530813 0.691762 0.209595 Mg\n0.614341 0.496251 0.806095 Mg\n0.989547 0.906796 0.201126 Si\n0.086638 0.991441 0.507165 Si\n0.969332 0.877398 0.839784 Si\n0.663325 0.820064 0.952411 Si\n0.706341 0.267559 0.307329 Si\n0.555801 0.848647 0.770376 Si\n0.252227 0.812013 0.117923 Si\n0.210581 0.236669 0.843876 Si\n0.767506 0.376530 0.629501 Si\n0.437414 0.648299 0.417020 Si\n",
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{
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{
"id": "mp-1177123",
"created_at": "2022-09-04T14:41:14.940418Z",
"structure_string": "Li5 Ti2 Fe3 O10\n1.0\n5.194251 0.000000 0.000000\n0.884733 5.140348 0.000000\n2.538693 2.185210 7.173270\nLi Ti Fe O\n5 2 3 10\ndirect\n0.491213 0.774869 0.407499 Li\n0.509217 0.601617 0.793893 Li\n0.998833 0.505603 0.496940 Li\n0.501981 0.215807 0.596321 Li\n0.488087 0.403861 0.209999 Li\n0.016392 0.902580 0.690777 Ti\n0.975738 0.110349 0.310828 Ti\n0.495549 0.994552 0.005578 Fe\n0.997471 0.698248 0.107655 Fe\n0.001059 0.307691 0.895591 Fe\n0.233553 0.969414 0.836229 O\n0.778834 0.868960 0.544052 O\n0.770248 0.652414 0.930899 O\n0.238234 0.776988 0.248904 O\n0.230423 0.567987 0.666191 O\n0.756304 0.423438 0.351725 O\n0.764852 0.221919 0.762556 O\n0.224763 0.337420 0.061966 O\n0.218120 0.132595 0.458739 O\n0.769292 0.063610 0.152326 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.9705585009179067,
"density_atomic": 0.10442328807517315,
"volume": 191.52815783393285,
"volume_molar": 5.767047629897202,
"formula_full": "Li5 Ti2 Fe3 O10",
"formula_reduced": "Li5Ti2Fe3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -149.30810225000002,
"energy_per_atom": -7.465405112500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.67010225,
"band_gap": 1.7744000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0127638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.919000Z",
"spacegroup": 1
}
]
}