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{
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{
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{
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{
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{
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{
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"structure_string": "La4 Re4 N12\n1.0\n5.374654 0.000000 0.000000\n0.000000 7.063151 0.000000\n0.000000 5.777412 9.686781\nLa Re N\n4 4 12\ndirect\n0.708405 0.778531 0.833290 La\n0.291595 0.221469 0.166710 La\n0.791595 0.778531 0.333290 La\n0.208405 0.221469 0.666710 La\n0.720219 0.095239 0.991905 Re\n0.779781 0.095239 0.491905 Re\n0.220219 0.904761 0.508095 Re\n0.279781 0.904761 0.008095 Re\n0.306233 0.637318 0.034697 N\n0.520486 0.032233 0.381776 N\n0.806233 0.362682 0.465303 N\n0.502004 0.087989 0.848550 N\n0.193767 0.637318 0.534697 N\n0.497996 0.912011 0.151450 N\n0.002004 0.912011 0.651450 N\n0.479514 0.967767 0.618224 N\n0.997996 0.087989 0.348550 N\n0.693767 0.362682 0.965303 N\n0.979514 0.032233 0.881776 N\n0.020486 0.967767 0.118224 N\n",
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{
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{
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"structure_string": "Nb4 Br12 O4\n1.0\n0.000000 -0.016191 3.977456\n12.108050 0.000000 0.000000\n0.000000 12.112004 -0.047405\nNb Br O\n4 12 4\ndirect\n0.444473 0.376532 0.623507 Nb\n0.944473 0.123468 0.123507 Nb\n0.555527 0.623468 0.376493 Nb\n0.055527 0.876532 0.876493 Nb\n0.501956 0.397711 0.825073 Br\n0.498044 0.602289 0.174927 Br\n0.001956 0.102289 0.325073 Br\n0.998044 0.897711 0.674927 Br\n0.500289 0.825031 0.397669 Br\n0.499711 0.174969 0.602331 Br\n0.999711 0.325031 0.102331 Br\n0.000289 0.674969 0.897669 Br\n0.501548 0.600447 0.600473 Br\n0.498452 0.399553 0.399527 Br\n0.001548 0.899553 0.100473 Br\n0.998452 0.100447 0.899527 Br\n0.990268 0.383627 0.616208 O\n0.009732 0.616373 0.383792 O\n0.490268 0.116373 0.116208 O\n0.509732 0.883627 0.883792 O\n",
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{
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{
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"structure_string": "Mg16 Si16 O48\n1.0\n5.245794 0.000000 0.000000\n0.000000 8.945396 0.000000\n0.000000 0.000000 18.449503\nMg Si O\n16 16 48\ndirect\n0.130474 0.347218 0.375879 Mg\n0.630474 0.652782 0.124121 Mg\n0.369526 0.847218 0.624121 Mg\n0.869526 0.152782 0.875879 Mg\n0.869526 0.652782 0.624121 Mg\n0.369526 0.347218 0.875879 Mg\n0.630474 0.152782 0.375879 Mg\n0.130474 0.847218 0.124121 Mg\n0.636481 0.511190 0.376066 Mg\n0.136481 0.488810 0.123934 Mg\n0.863519 0.011190 0.623934 Mg\n0.363519 0.988810 0.876066 Mg\n0.363519 0.488810 0.623934 Mg\n0.863519 0.511190 0.876066 Mg\n0.136481 0.988810 0.376066 Mg\n0.636481 0.011190 0.123934 Mg\n0.944456 0.658957 0.271866 Si\n0.444456 0.341043 0.228134 Si\n0.555544 0.158957 0.728134 Si\n0.055544 0.841043 0.771866 Si\n0.055544 0.341043 0.728134 Si\n0.555544 0.658957 0.771866 Si\n0.444456 0.841043 0.271866 Si\n0.944456 0.158957 0.228134 Si\n0.204423 0.662692 0.474182 Si\n0.704423 0.337308 0.025818 Si\n0.295577 0.162692 0.525818 Si\n0.795577 0.837308 0.974182 Si\n0.795577 0.337308 0.525818 Si\n0.295577 0.662692 0.974182 Si\n0.704423 0.837308 0.474182 Si\n0.204423 0.162692 0.025818 Si\n0.400594 0.303246 0.051458 O\n0.900594 0.696754 0.448542 O\n0.099406 0.803246 0.948542 O\n0.599406 0.196754 0.551458 O\n0.599406 0.696754 0.948542 O\n0.099406 0.303246 0.551458 O\n0.900594 0.196754 0.051458 O\n0.400594 0.803246 0.448542 O\n0.309262 0.017420 0.067509 O\n0.809262 0.982580 0.432491 O\n0.190738 0.517420 0.932491 O\n0.690738 0.482580 0.567509 O\n0.690738 0.982580 0.932491 O\n0.190738 0.017420 0.567509 O\n0.809262 0.482580 0.067509 O\n0.309262 0.517420 0.432491 O\n0.203546 0.159227 0.937012 O\n0.703546 0.840773 0.562988 O\n0.296454 0.659227 0.062988 O\n0.952560 0.999318 0.188404 O\n0.796454 0.340773 0.437012 O\n0.296454 0.159227 0.437012 O\n0.703546 0.340773 0.937012 O\n0.203546 0.659227 0.562988 O\n0.161824 0.278721 0.197065 O\n0.661824 0.721279 0.302935 O\n0.338176 0.778721 0.802935 O\n0.838176 0.221279 0.697065 O\n0.838176 0.721279 0.802935 O\n0.338176 0.278721 0.697065 O\n0.661824 0.221279 0.197065 O\n0.161824 0.778721 0.302935 O\n0.960918 0.660080 0.183616 O\n0.460918 0.339920 0.316384 O\n0.539082 0.160080 0.816384 O\n0.039082 0.839920 0.683616 O\n0.039082 0.339920 0.816384 O\n0.539082 0.660080 0.683616 O\n0.460918 0.839920 0.183616 O\n0.960918 0.160080 0.316384 O\n0.952560 0.499318 0.311596 O\n0.452560 0.500682 0.188404 O\n0.547440 0.999318 0.688404 O\n0.047440 0.000682 0.811596 O\n0.047440 0.500682 0.688404 O\n0.547440 0.499318 0.811596 O\n0.452560 0.000682 0.311596 O\n0.796454 0.840773 0.062988 O\n",
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{
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"formula_full": "La1 Al1 O3",
"formula_reduced": "LaAlO3",
"formula_anonymous": "ABC3",
"energy": -42.10249026,
"energy_per_atom": -8.420498052000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.04149026,
"band_gap": 3.4924,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015526,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.656000Z",
"spacegroup": 221
},
{
"id": "mp-756118",
"created_at": "2022-09-04T14:46:42.511730Z",
"structure_string": "Tb4 Sm4 O12\n1.0\n5.829079 0.000000 0.000000\n0.000000 6.078130 0.000000\n0.000000 0.000000 8.507765\nTb Sm O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.000000 0.500000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.987722 0.049453 0.250000 Sm\n0.487722 0.450547 0.750000 Sm\n0.512278 0.549453 0.250000 Sm\n0.012278 0.950547 0.750000 Sm\n0.643889 0.079113 0.750000 O\n0.180658 0.183976 0.573605 O\n0.180658 0.183976 0.926395 O\n0.680658 0.316024 0.426395 O\n0.680658 0.316024 0.073605 O\n0.143889 0.420887 0.250000 O\n0.856111 0.579113 0.750000 O\n0.319342 0.683976 0.926395 O\n0.319342 0.683976 0.573605 O\n0.819342 0.816024 0.073605 O\n0.819342 0.816024 0.426395 O\n0.356111 0.920887 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"Sm",
"O"
],
"chemical_system": "O-Sm-Tb",
"density": 7.872935591575265,
"density_atomic": 0.06635055874145993,
"volume": 301.4292626823467,
"volume_molar": 9.076247245280534,
"formula_full": "Tb4 Sm4 O12",
"formula_reduced": "TbSmO3",
"formula_anonymous": "ABC3",
"energy": -173.58864197999998,
"energy_per_atom": -8.679432099,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.34464198,
"band_gap": 4.456200000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.343000Z",
"spacegroup": 62
}
]
}