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{
"id": "mp-540786",
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{
"id": "mp-9387",
"created_at": "2022-09-04T14:41:17.748908Z",
"structure_string": "Tb2 Cu2 Ge2\n1.0\n2.134014 -3.696221 0.000000\n2.134014 3.696221 0.000000\n0.000000 0.000000 7.311934\nTb Cu Ge\n2 2 2\ndirect\n0.000000 0.000000 0.752049 Tb\n0.000000 0.000000 0.252049 Tb\n0.666667 0.333333 0.529567 Cu\n0.333333 0.666667 0.029567 Cu\n0.333333 0.666667 0.478883 Ge\n0.666667 0.333333 0.978883 Ge\n",
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{
"id": "mp-795772",
"created_at": "2022-09-04T14:41:17.753626Z",
"structure_string": "Rb10 Co4 O8\n1.0\n7.061377 0.000000 0.000000\n-2.949610 -8.844277 0.000000\n0.056163 4.803350 -8.456350\nRb Co O\n10 4 8\ndirect\n0.096690 0.388196 0.221681 Rb\n0.903310 0.611804 0.778319 Rb\n0.097787 0.993334 0.222245 Rb\n0.902213 0.006666 0.777755 Rb\n0.270097 0.098140 0.975642 Rb\n0.729903 0.901860 0.024358 Rb\n0.618853 0.629375 0.363396 Rb\n0.381147 0.370625 0.636604 Rb\n0.378252 0.933957 0.615993 Rb\n0.621748 0.066043 0.384007 Rb\n0.400016 0.634685 0.973949 Co\n0.599984 0.365315 0.026051 Co\n0.015395 0.636433 0.577486 Co\n0.984605 0.363567 0.422514 Co\n0.310816 0.823052 0.954690 O\n0.689184 0.176948 0.045310 O\n0.770946 0.165889 0.520901 O\n0.229054 0.834111 0.479099 O\n0.682489 0.546311 0.047373 O\n0.317511 0.453689 0.952627 O\n0.189211 0.573717 0.314455 O\n0.810789 0.426283 0.685545 O\n",
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{
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"formula_full": "K1 Mg3",
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"spacegroup": 139
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{
"id": "mp-1232288",
"created_at": "2022-09-04T14:41:17.770736Z",
"structure_string": "Pm2 Mg2 S6\n1.0\n5.735702 3.970214 0.000000\n-5.735702 3.970214 0.000000\n0.000000 3.225843 5.994420\nPm Mg S\n2 2 6\ndirect\n0.785404 0.785404 0.258812 Pm\n0.214596 0.214596 0.741188 Pm\n0.339613 0.660387 0.000000 Mg\n0.660387 0.339613 0.000000 Mg\n0.233604 0.925246 0.147433 S\n0.766396 0.074754 0.852567 S\n0.074754 0.766396 0.852567 S\n0.925246 0.233604 0.147433 S\n0.573007 0.573007 0.718901 S\n0.426993 0.426993 0.281099 S\n",
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"volume": 273.0094374402526,
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"formula_full": "Pm2 Mg2 S6",
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{
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"structure_string": "Sc1 Zn1 Hg2\n1.0\n-5.591471 6.034579 8.616294\n5.591471 -6.034579 8.616294\n5.591471 6.034579 -8.616294\nSc Zn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Zn\n0.000000 0.256556 0.256556 Hg\n0.000000 0.743444 0.743444 Hg\n",
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{
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"created_at": "2022-09-04T14:41:17.775481Z",
"structure_string": "La1 Ni5 H6\n1.0\n2.650680 -4.591113 0.000000\n2.650680 4.591113 0.000000\n0.000000 0.000000 4.201294\nLa Ni H\n1 5 6\ndirect\n0.666667 0.333333 0.896149 La\n0.646460 0.823230 0.499486 Ni\n0.176770 0.823230 0.499486 Ni\n0.176770 0.353540 0.499486 Ni\n0.000000 0.000000 0.049444 Ni\n0.333333 0.666667 0.016263 Ni\n0.674789 0.837395 0.886943 H\n0.162605 0.837395 0.886943 H\n0.162605 0.325211 0.886943 H\n0.312623 0.156312 0.361532 H\n0.843688 0.156312 0.361532 H\n0.843688 0.687377 0.361532 H\n",
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{
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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
}
]
}