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{
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{
"id": "mp-1222387",
"created_at": "2022-09-04T14:47:24.478347Z",
"structure_string": "Lu4 Al4 Fe4\n1.0\n2.650218 -4.606589 0.000000\n2.650218 4.606589 0.000000\n0.000000 0.000000 8.460677\nLu Al Fe\n4 4 4\ndirect\n0.333036 0.666964 0.184293 Lu\n0.662970 0.337030 0.300052 Lu\n0.662970 0.337030 0.699948 Lu\n0.333036 0.666964 0.815707 Lu\n0.834737 0.165263 0.000000 Al\n0.163374 0.327019 0.500000 Al\n0.672981 0.836626 0.500000 Al\n0.164846 0.835154 0.500000 Al\n0.006628 0.993372 0.239041 Fe\n0.006628 0.993372 0.760959 Fe\n0.830389 0.671708 0.000000 Fe\n0.328292 0.169611 0.000000 Fe\n",
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"formula_full": "Lu4 Al4 Fe4",
"formula_reduced": "LuAlFe",
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"spacegroup": 38
},
{
"id": "mp-1222470",
"created_at": "2022-09-04T14:39:34.538200Z",
"structure_string": "Lu1 Al7 Fe5\n1.0\n-2.500794 4.284695 4.310561\n2.500794 -4.284695 4.310561\n2.500794 4.284695 -4.310561\nLu Al Fe\n1 7 5\ndirect\n0.005037 0.000000 0.005037 Lu\n0.660791 0.000000 0.660791 Al\n0.338087 0.000000 0.338087 Al\n0.333718 0.341765 0.991953 Al\n0.650188 0.658235 0.991953 Al\n0.775007 0.500000 0.275007 Al\n0.794771 0.290289 0.504482 Al\n0.214192 0.709711 0.504482 Al\n0.499363 0.498124 0.496209 Fe\n0.499363 0.003154 0.001239 Fe\n0.998085 0.996846 0.496209 Fe\n0.998085 0.501876 0.001239 Fe\n0.233312 0.500000 0.733312 Fe\n",
"nsites": 13,
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"elements": [
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],
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"density": 5.779773859505665,
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"volume": 184.75305057773454,
"volume_molar": 8.558529818603976,
"formula_full": "Lu1 Al7 Fe5",
"formula_reduced": "LuAl7Fe5",
"formula_anonymous": "AB5C7",
"energy": -78.26623318,
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"updated_at": "2021-11-28T01:34:24.384000Z",
"spacegroup": 44
},
{
"id": "mp-11037",
"created_at": "2022-09-04T14:39:05.868820Z",
"structure_string": "Lu1 Al8 Fe4\n1.0\n-4.326901 4.326901 2.506573\n4.326901 -4.326901 2.506573\n4.326901 4.326901 -2.506573\nLu Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.339167 0.339167 Al\n0.280644 0.500000 0.780644 Al\n0.500000 0.280644 0.780644 Al\n0.500000 0.719356 0.219356 Al\n0.719356 0.500000 0.219356 Al\n0.000000 0.660833 0.660833 Al\n0.339167 0.000000 0.339167 Al\n0.660833 0.000000 0.660833 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n",
"nsites": 13,
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"elements": [
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],
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"density": 5.4333058765601825,
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"volume": 187.71296336196988,
"volume_molar": 8.695645291096195,
"formula_full": "Lu1 Al8 Fe4",
"formula_reduced": "Lu(Al2Fe)4",
"formula_anonymous": "AB4C8",
"energy": -73.92825289,
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"energy_above_hull": null,
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"energy_uncorrected": -73.92825289,
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"updated_at": "2021-11-28T01:34:24.743000Z",
"spacegroup": 139
},
{
"id": "mp-1222488",
"created_at": "2022-09-04T14:45:07.518027Z",
"structure_string": "Lu4 Al4 Fe4\n1.0\n-2.577786 -4.546740 0.000000\n-5.226468 0.040934 0.000000\n0.000000 0.000000 -8.538178\nLu Al Fe\n4 4 4\ndirect\n0.333281 0.333288 0.553185 Lu\n0.669226 0.669223 0.426028 Lu\n0.669226 0.669223 0.073972 Lu\n0.333281 0.333288 0.946815 Lu\n0.994303 0.994333 0.485084 Al\n0.994303 0.994333 0.014916 Al\n0.834699 0.340562 0.750000 Al\n0.340558 0.834703 0.750000 Al\n0.832969 0.832967 0.750000 Fe\n0.180043 0.644407 0.250000 Fe\n0.644413 0.180007 0.250000 Fe\n0.173698 0.173666 0.250000 Fe\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Fe"
],
"chemical_system": "Al-Fe-Lu",
"density": 8.402012464211024,
"density_atomic": 0.05888212173860769,
"volume": 203.79700400863558,
"volume_molar": 10.227452038385731,
"formula_full": "Lu4 Al4 Fe4",
"formula_reduced": "LuAlFe",
"formula_anonymous": "ABC",
"energy": -71.14127698,
"energy_per_atom": -5.928439748333333,
"energy_above_hull": null,
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"energy_uncorrected": -71.14127698,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.744000Z",
"spacegroup": 38
},
{
"id": "mp-1235267",
"created_at": "2022-09-04T14:39:06.140373Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.429831 -0.265557 0.389764\n-0.267521 5.640043 -0.393030\n0.486403 -0.488192 8.404957\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.785108 0.487643 0.337254 Li\n0.428696 0.611085 0.169532 Tb\n0.950922 0.064265 0.218480 Tb\n0.496539 0.441399 0.739186 Tb\n0.042407 0.924601 0.778629 Tb\n0.070557 0.412623 0.534695 Al\n0.501545 0.032401 0.990099 Al\n0.976609 0.494314 0.963664 Fe\n0.532704 0.965619 0.530894 Fe\n0.335268 0.982323 0.196073 O\n0.121389 0.445590 0.319834 O\n0.636214 0.037493 0.761079 O\n0.898675 0.532706 0.728521 O\n0.772077 0.841739 0.009981 O\n0.754904 0.253249 0.479549 O\n0.235306 0.174792 0.591246 O\n0.295441 0.713056 0.928349 O\n0.246230 0.224913 0.949998 O\n0.313081 0.676386 0.588481 O\n0.700882 0.785496 0.347171 O\n0.705448 0.314974 0.087287 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
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"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O-Tb",
"density": 6.5191406221027,
"density_atomic": 0.08242052323795591,
"volume": 254.79090856255544,
"volume_molar": 7.30660340824761,
"formula_full": "Li1 Tb4 Al2 Fe2 O12",
"formula_reduced": "LiTb4Al2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -169.17433265,
"energy_per_atom": -8.055920602380953,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:25.423000Z",
"spacegroup": 1
},
{
"id": "mp-1235259",
"created_at": "2022-09-04T14:42:29.368638Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.275073 -0.075512 0.022152\n-0.090839 5.792089 0.047145\n0.030859 0.055386 7.592208\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.890937 0.247349 0.850352 Li\n0.540964 0.582049 0.244971 Tb\n0.998803 0.081965 0.239942 Tb\n0.461516 0.431766 0.752189 Tb\n0.045215 0.890942 0.732214 Tb\n0.009759 0.491966 0.493274 Al\n0.505937 0.004524 0.995388 Al\n0.010713 0.545910 0.025050 Fe\n0.521604 0.011670 0.493352 Fe\n0.404958 0.967960 0.241089 O\n0.132248 0.466025 0.264975 O\n0.637530 0.050853 0.749789 O\n0.898712 0.523028 0.731561 O\n0.801971 0.838771 0.047902 O\n0.718538 0.310458 0.433210 O\n0.201308 0.199597 0.555992 O\n0.335020 0.717716 0.936793 O\n0.210168 0.173908 0.937374 O\n0.309763 0.688909 0.549612 O\n0.825641 0.799686 0.438519 O\n0.688695 0.308283 0.045382 O\n",
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"elements": [
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],
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"density": 7.162648088335209,
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"volume": 231.89995399294773,
"volume_molar": 6.650162691347882,
"formula_full": "Li1 Tb4 Al2 Fe2 O12",
"formula_reduced": "LiTb4Al2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -170.26915156,
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"updated_at": "2021-11-28T01:35:48.398000Z",
"spacegroup": 1
},
{
"id": "mp-1236305",
"created_at": "2022-09-04T14:47:13.944207Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.422699 -0.014286 0.052476\n-0.017827 5.541035 -0.204999\n0.073420 -0.272999 7.927869\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.460392 0.298540 0.919048 Li\n0.522597 0.544676 0.252289 Tb\n0.989336 0.052230 0.242249 Tb\n0.523205 0.573983 0.677300 Tb\n0.000671 0.989706 0.725146 Tb\n0.010792 0.512199 0.489368 Al\n0.513126 0.929364 0.012234 Al\n0.006057 0.482962 0.997568 Fe\n0.489570 0.033749 0.484749 Fe\n0.386963 0.938831 0.228833 O\n0.109681 0.456525 0.254875 O\n0.588441 0.987899 0.784678 O\n0.916435 0.552246 0.755562 O\n0.794117 0.761151 0.078279 O\n0.729521 0.320410 0.454249 O\n0.211933 0.260989 0.559412 O\n0.355470 0.622902 0.948517 O\n0.170805 0.137725 0.964580 O\n0.245284 0.748099 0.534753 O\n0.777016 0.783864 0.463289 O\n0.698589 0.250048 0.074809 O\n",
"nsites": 21,
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"elements": [
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"formula_full": "Li1 Tb4 Al2 Fe2 O12",
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"updated_at": "2021-11-28T01:37:58.381000Z",
"spacegroup": 1
},
{
"id": "mp-1235570",
"created_at": "2022-09-04T14:45:39.781125Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.313658 0.077753 0.049090\n0.079080 5.798287 0.045524\n0.070706 0.065008 7.586245\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.358890 0.262835 0.150746 Li\n0.542940 0.607463 0.265536 Tb\n0.944930 0.077681 0.242436 Tb\n0.487968 0.426461 0.755186 Tb\n0.018880 0.919786 0.751895 Tb\n0.014681 0.492552 0.502774 Al\n0.491853 0.963478 0.977137 Al\n0.994549 0.503674 0.998785 Fe\n0.491168 0.009630 0.504352 Fe\n0.384377 0.974630 0.247594 O\n0.128156 0.457343 0.265029 O\n0.609698 0.033686 0.752293 O\n0.891595 0.539289 0.734096 O\n0.787885 0.825485 0.050749 O\n0.706561 0.313004 0.446952 O\n0.193969 0.207460 0.567794 O\n0.320606 0.699554 0.940963 O\n0.208103 0.164625 0.950903 O\n0.302199 0.692492 0.553351 O\n0.811579 0.804277 0.440774 O\n0.671913 0.310310 0.061370 O\n",
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"formula_full": "Li1 Tb4 Al2 Fe2 O12",
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"updated_at": "2021-11-28T01:37:07.401000Z",
"spacegroup": 1
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{
"id": "mp-770691",
"created_at": "2022-09-04T14:41:32.553617Z",
"structure_string": "Li12 Al4 Fe4 O20\n1.0\n5.067524 0.000000 0.000000\n0.000000 5.338314 0.000000\n0.000000 0.000000 16.228865\nLi Al Fe O\n12 4 4 20\ndirect\n0.006222 0.663364 0.600903 Li\n0.006222 0.163364 0.899097 Li\n0.502839 0.328705 0.002232 Li\n0.502839 0.828705 0.497768 Li\n0.496198 0.327984 0.799161 Li\n0.496198 0.827984 0.700839 Li\n0.506222 0.336636 0.399097 Li\n0.506222 0.836636 0.100903 Li\n0.002839 0.671295 0.997768 Li\n0.002839 0.171295 0.502232 Li\n0.996198 0.172016 0.299161 Li\n0.996198 0.672016 0.200839 Li\n0.995409 0.165488 0.702412 Al\n0.995409 0.665488 0.797588 Al\n0.495409 0.334512 0.202412 Al\n0.495409 0.834512 0.297588 Al\n0.002491 0.168861 0.099433 Fe\n0.002491 0.668861 0.400567 Fe\n0.502491 0.331139 0.599433 Fe\n0.502491 0.831139 0.900567 Fe\n0.096460 0.347000 0.789458 O\n0.096460 0.847000 0.710542 O\n0.113897 0.354934 0.402463 O\n0.113897 0.854934 0.097537 O\n0.109671 0.305639 0.005531 O\n0.109671 0.805639 0.494469 O\n0.141701 0.324247 0.195783 O\n0.141701 0.824247 0.304217 O\n0.130113 0.300128 0.611167 O\n0.130113 0.800128 0.888833 O\n0.596460 0.653000 0.210542 O\n0.596460 0.153000 0.289458 O\n0.613897 0.645066 0.597537 O\n0.613897 0.145066 0.902463 O\n0.609671 0.194361 0.505531 O\n0.609671 0.694361 0.994469 O\n0.641701 0.175753 0.695783 O\n0.641701 0.675753 0.804217 O\n0.630113 0.199872 0.111167 O\n0.630113 0.699872 0.388833 O\n",
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"elements": [
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"density": 2.778457503709599,
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"volume": 439.02381286597216,
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"formula_full": "Li12 Al4 Fe4 O20",
"formula_reduced": "Li3AlFeO5",
"formula_anonymous": "ABC3D5",
"energy": -262.37449258,
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"spacegroup": 33
},
{
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{
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{
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]
}