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{
"id": "mp-1518780",
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{
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{
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"structure_string": "Li16 Ti8 Si16 O52\n1.0\n5.075683 0.000000 0.000000\n0.000000 13.812938 0.000000\n0.000000 0.000000 14.204199\nLi Ti Si O\n16 8 16 52\ndirect\n0.178592 0.040377 0.222200 Li\n0.668137 0.108303 0.921780 Li\n0.655348 0.134016 0.108748 Li\n0.250028 0.211725 0.837205 Li\n0.750028 0.288275 0.337205 Li\n0.155348 0.365984 0.608748 Li\n0.168137 0.391697 0.421780 Li\n0.678592 0.459623 0.722200 Li\n0.321408 0.540377 0.222200 Li\n0.831863 0.608303 0.921780 Li\n0.844652 0.634016 0.108748 Li\n0.249972 0.711725 0.837205 Li\n0.749972 0.788275 0.337205 Li\n0.344652 0.865984 0.608748 Li\n0.331863 0.891697 0.421780 Li\n0.821408 0.959623 0.722200 Li\n0.350493 0.082474 0.624184 Ti\n0.186564 0.168986 0.424239 Ti\n0.686564 0.331014 0.924239 Ti\n0.850493 0.417526 0.124184 Ti\n0.149507 0.582474 0.624184 Ti\n0.313436 0.668986 0.424239 Ti\n0.813436 0.831014 0.924239 Ti\n0.649507 0.917526 0.124184 Ti\n0.161557 0.021764 0.999449 Si\n0.689610 0.061536 0.316499 Si\n0.845566 0.189476 0.729275 Si\n0.181539 0.225056 0.047842 Si\n0.681539 0.274944 0.547842 Si\n0.345566 0.310524 0.229275 Si\n0.189610 0.438464 0.816499 Si\n0.661557 0.478236 0.499449 Si\n0.338443 0.521764 0.999449 Si\n0.810390 0.561536 0.316499 Si\n0.654434 0.689476 0.729275 Si\n0.318461 0.725056 0.047842 Si\n0.818461 0.774944 0.547842 Si\n0.154434 0.810524 0.229275 Si\n0.310390 0.938464 0.816499 Si\n0.838443 0.978236 0.499449 Si\n0.439950 0.023766 0.054173 O\n0.768854 0.035650 0.207501 O\n0.216118 0.033215 0.884722 O\n0.047667 0.064668 0.521003 O\n0.375033 0.074301 0.337590 O\n0.674235 0.093518 0.705935 O\n0.999930 0.124897 0.026169 O\n0.860656 0.155893 0.346851 O\n0.158831 0.176938 0.703600 O\n0.485329 0.184771 0.525910 O\n0.246262 0.216422 0.161871 O\n0.822966 0.215514 0.841529 O\n0.455246 0.217710 0.988587 O\n0.955246 0.282290 0.488587 O\n0.322966 0.284486 0.341529 O\n0.746262 0.283578 0.661871 O\n0.985329 0.315229 0.025910 O\n0.658831 0.323062 0.203600 O\n0.360656 0.344107 0.846851 O\n0.499930 0.375103 0.526169 O\n0.174235 0.406482 0.205935 O\n0.875033 0.425699 0.837590 O\n0.547667 0.435332 0.021003 O\n0.716118 0.466785 0.384722 O\n0.268854 0.464350 0.707501 O\n0.939950 0.476234 0.554173 O\n0.060050 0.523766 0.054173 O\n0.731146 0.535650 0.207501 O\n0.283882 0.533215 0.884722 O\n0.452333 0.564668 0.521003 O\n0.124967 0.574301 0.337590 O\n0.825765 0.593518 0.705935 O\n0.500070 0.624897 0.026169 O\n0.639344 0.655893 0.346851 O\n0.341169 0.676938 0.703600 O\n0.014671 0.684771 0.525910 O\n0.253738 0.716422 0.161871 O\n0.677034 0.715514 0.841529 O\n0.044754 0.717710 0.988587 O\n0.544754 0.782290 0.488587 O\n0.177034 0.784486 0.341529 O\n0.753738 0.783578 0.661871 O\n0.514671 0.815229 0.025910 O\n0.841169 0.823062 0.203600 O\n0.139344 0.844107 0.846851 O\n0.000070 0.875103 0.526169 O\n0.325765 0.906482 0.205935 O\n0.624967 0.925699 0.837590 O\n0.952333 0.935332 0.021003 O\n0.783882 0.966785 0.384722 O\n0.231146 0.964350 0.707501 O\n0.560050 0.976234 0.554173 O\n",
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{
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"structure_string": "Ba1 Gd1 Co2 O5\n1.0\n3.844858 0.000000 0.000000\n0.000000 4.023275 0.000000\n0.000000 0.000000 7.659356\nBa Gd Co O\n1 1 2 5\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.256383 Co\n0.000000 0.000000 0.743617 Co\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.307571 O\n0.000000 0.500000 0.692429 O\n0.500000 0.000000 0.315054 O\n0.500000 0.000000 0.684946 O\n",
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{
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{
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"structure_string": "Ca4 Al2 Co2 O10\n1.0\n2.627543 7.874469 0.000000\n-2.627543 7.874469 0.000000\n0.000000 1.961027 5.234591\nCa Al Co O\n4 2 2 10\ndirect\n0.882512 0.897675 0.644248 Ca\n0.598838 0.621149 0.919684 Ca\n0.102325 0.117488 0.355752 Ca\n0.378851 0.401162 0.080316 Ca\n0.706914 0.790990 0.326186 Al\n0.209010 0.293086 0.673814 Al\n0.502688 0.497312 0.500000 Co\n0.001580 0.998420 0.000000 Co\n0.370325 0.129576 0.390550 O\n0.870424 0.629675 0.609450 O\n0.383024 0.328001 0.710239 O\n0.671999 0.616976 0.289761 O\n0.882281 0.817443 0.076994 O\n0.182557 0.117719 0.923006 O\n0.762073 0.265056 0.743703 O\n0.734944 0.237927 0.256297 O\n0.236134 0.736575 0.264213 O\n0.263425 0.763866 0.735787 O\n",
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{
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{
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{
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"structure_string": "Ca2 La4 Ti4 Mn4 O24\n1.0\n5.424412 -0.021234 -0.002813\n-0.025209 5.443769 7.723416\n0.018516 -5.427374 7.710881\nCa La Ti Mn O\n2 4 4 4 24\ndirect\n0.498764 0.389882 0.860742 Ca\n0.498728 0.889885 0.360727 Ca\n0.005816 0.137832 0.111977 La\n0.005804 0.637830 0.611945 La\n0.506481 0.615258 0.135207 La\n0.506480 0.115260 0.635215 La\n0.000341 0.747898 0.239129 Ti\n0.000339 0.247904 0.739133 Ti\n0.504604 0.756637 0.758300 Ti\n0.504605 0.256628 0.258293 Ti\n0.001229 0.001127 0.497614 Mn\n0.501991 0.001368 0.999225 Mn\n0.001241 0.501129 0.997610 Mn\n0.501979 0.501358 0.499230 Mn\n0.053329 0.630248 0.116936 O\n0.053330 0.130246 0.616934 O\n0.233325 0.406134 0.633041 O\n0.233325 0.906134 0.133041 O\n0.228153 0.613918 0.845352 O\n0.228160 0.113914 0.345352 O\n0.284633 0.155874 0.876180 O\n0.284679 0.655875 0.376220 O\n0.275728 0.375825 0.091381 O\n0.275742 0.875819 0.591385 O\n0.450250 0.376982 0.375919 O\n0.450249 0.876981 0.875916 O\n0.557404 0.620780 0.624617 O\n0.557401 0.120777 0.124616 O\n0.715888 0.613895 0.902326 O\n0.715887 0.113892 0.402329 O\n0.711951 0.851158 0.132132 O\n0.711949 0.351157 0.632132 O\n0.770377 0.378272 0.145875 O\n0.770365 0.878265 0.645883 O\n0.768277 0.602932 0.372425 O\n0.768257 0.102926 0.872432 O\n0.941560 0.372411 0.882168 O\n0.941563 0.872409 0.382162 O\n",
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"structure_string": "Ba1 Pa3\n1.0\n-2.396989 2.396989 4.831099\n2.396989 -2.396989 4.831099\n2.396989 2.396989 -4.831099\nBa Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250001 0.499999 Pa\n0.250001 0.750000 0.499999 Pa\n0.500000 0.500000 0.000000 Pa\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Pa"
],
"chemical_system": "Ba-Pa",
"density": 12.419855513545604,
"density_atomic": 0.03602649241475812,
"volume": 111.02940452680359,
"volume_molar": 16.71586756398481,
"formula_full": "Ba1 Pa3",
"formula_reduced": "BaPa3",
"formula_anonymous": "AB3",
"energy": -27.70245807,
"energy_per_atom": -6.9256145175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.70245807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.927000Z",
"spacegroup": 139
},
{
"id": "mp-1214187",
"created_at": "2022-09-04T14:47:19.244429Z",
"structure_string": "Ba1 Yb1 Fe4 O7\n1.0\n0.000000 4.569744 4.569744\n4.569744 0.000000 4.569744\n4.569744 4.569744 0.000000\nBa Yb Fe O\n1 1 4 7\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Yb\n0.382644 0.382644 0.382644 Fe\n0.382644 0.382644 0.852067 Fe\n0.382644 0.852067 0.382644 Fe\n0.852067 0.382644 0.382644 Fe\n0.748728 0.251272 0.251272 O\n0.251272 0.748728 0.748728 O\n0.251272 0.748728 0.251272 O\n0.748728 0.251272 0.748728 O\n0.251272 0.251272 0.748728 O\n0.748728 0.748728 0.251272 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"Yb",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Yb",
"density": 5.618275872590338,
"density_atomic": 0.06811421294736252,
"volume": 190.85590859056356,
"volume_molar": 8.841239587769747,
"formula_full": "Ba1 Yb1 Fe4 O7",
"formula_reduced": "BaYbFe4O7",
"formula_anonymous": "ABC4D7",
"energy": -98.76674596,
"energy_per_atom": -7.597441996923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.93374596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0039839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.342000Z",
"spacegroup": 216
},
{
"id": "mp-1225066",
"created_at": "2022-09-04T14:47:08.515160Z",
"structure_string": "Gd3 Er3 Al18\n1.0\n14.245428 -3.098742 0.000000\n14.245428 3.098742 0.000000\n13.571373 0.000000 5.324684\nGd Er Al\n3 3 18\ndirect\n0.110503 0.110503 0.110503 Gd\n0.892438 0.892438 0.892438 Gd\n0.392222 0.392222 0.392222 Gd\n0.001358 0.001358 0.001358 Er\n0.501362 0.501362 0.501362 Er\n0.610613 0.610613 0.610613 Er\n0.926055 0.371698 0.371698 Al\n0.426621 0.871101 0.871101 Al\n0.371698 0.371698 0.926055 Al\n0.871101 0.871101 0.426621 Al\n0.371698 0.926055 0.371698 Al\n0.871101 0.426621 0.871101 Al\n0.577153 0.131260 0.131260 Al\n0.077386 0.631151 0.631151 Al\n0.131260 0.131260 0.577153 Al\n0.631151 0.631151 0.077386 Al\n0.131260 0.577153 0.131260 Al\n0.631151 0.077386 0.631151 Al\n0.502503 0.502503 0.998766 Al\n0.002154 0.002154 0.500020 Al\n0.502503 0.998766 0.502503 Al\n0.002154 0.500020 0.002154 Al\n0.998766 0.502503 0.502503 Al\n0.500020 0.002154 0.002154 Al\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"Er",
"Al"
],
"chemical_system": "Al-Er-Gd",
"density": 5.154393659423445,
"density_atomic": 0.05105361351026166,
"volume": 470.0940511326599,
"volume_molar": 11.795718943164648,
"formula_full": "Gd3 Er3 Al18",
"formula_reduced": "GdErAl6",
"formula_anonymous": "ABC6",
"energy": -133.60013737,
"energy_per_atom": -5.566672390416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.60013737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0408782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.561000Z",
"spacegroup": 160
}
]
}