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{
"id": "mp-754133",
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"structure_string": "Li6 Cr6 B6 O18\n1.0\n-0.000003 -0.000029 6.293078\n8.250472 0.000404 -0.000004\n4.125587 7.145325 -0.000035\nLi Cr B O\n6 6 6 18\ndirect\n0.250009 0.269821 0.018752 Li\n0.749993 0.269823 0.018751 Li\n0.249998 0.711496 0.269743 Li\n0.750004 0.711493 0.269745 Li\n0.249992 0.018737 0.711459 Li\n0.750010 0.018737 0.711460 Li\n0.500039 0.392877 0.624469 Cr\n0.499990 0.624532 0.982704 Cr\n0.999987 0.982458 0.393012 Cr\n0.000039 0.392850 0.624530 Cr\n0.999980 0.624473 0.982707 Cr\n0.499980 0.982440 0.393006 Cr\n0.250005 0.666628 0.666623 B\n0.749996 0.666630 0.666621 B\n0.000002 0.000061 0.000030 B\n0.500001 0.000056 0.000024 B\n0.250007 0.333379 0.333306 B\n0.749992 0.333377 0.333305 B\n0.250035 0.472834 0.744339 O\n0.749969 0.472840 0.744330 O\n0.249987 0.782786 0.472728 O\n0.750000 0.782786 0.472722 O\n0.249980 0.744379 0.782688 O\n0.750023 0.744377 0.782692 O\n0.999996 0.113601 0.081005 O\n0.499998 0.113587 0.081007 O\n0.000009 0.081030 0.805558 O\n0.499995 0.081019 0.805547 O\n0.999999 0.805544 0.113559 O\n0.500001 0.805544 0.113564 O\n0.250009 0.139632 0.419176 O\n0.749971 0.139625 0.419183 O\n0.250029 0.441184 0.139671 O\n0.749978 0.441185 0.139672 O\n0.249973 0.419090 0.441157 O\n0.750023 0.419087 0.441153 O\n",
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{
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"structure_string": "K1 Eu1 Nb1 In1 O6\n1.0\n-0.000000 -4.114322 -4.114322\n4.114322 0.000000 -4.114322\n4.114322 -4.114322 0.000000\nK Eu Nb In O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Nb\n0.000000 -0.000000 0.000000 In\n0.741722 0.258278 0.258278 O\n0.258278 0.741722 0.741722 O\n0.741722 0.258278 0.741722 O\n0.258278 0.741722 0.258278 O\n0.741722 0.741722 0.258278 O\n0.258278 0.258278 0.741722 O\n",
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],
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"density_atomic": 0.07179185424129471,
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"volume_molar": 8.388334336315362,
"formula_full": "K1 Eu1 Nb1 In1 O6",
"formula_reduced": "KEuNbInO6",
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"updated_at": "2021-11-28T01:34:40.681000Z",
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},
{
"id": "mp-862371",
"created_at": "2022-09-04T14:46:29.110315Z",
"structure_string": "Sc2 Ru1 Pt1\n1.0\n0.000000 3.248741 3.248741\n3.248741 0.000000 3.248741\n3.248741 3.248741 0.000000\nSc Ru Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Pt\n",
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"formula_full": "Sc2 Ru1 Pt1",
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{
"id": "mp-1228364",
"created_at": "2022-09-04T14:43:46.830908Z",
"structure_string": "Ba2 Mn4 Ru8 O22\n1.0\n5.216921 3.032967 0.000000\n-5.216921 3.032967 0.000000\n0.000000 0.012718 13.587104\nBa Mn Ru O\n2 4 8 22\ndirect\n0.332442 0.667558 0.750000 Ba\n0.667558 0.332442 0.250000 Ba\n0.334333 0.665667 0.250000 Mn\n0.665667 0.334333 0.750000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.006737 0.004695 0.851418 Ru\n0.993263 0.995305 0.148582 Ru\n0.004695 0.006737 0.351418 Ru\n0.995305 0.993263 0.648582 Ru\n0.286461 0.142274 0.747498 O\n0.857726 0.713539 0.752502 O\n0.855313 0.144687 0.750000 O\n0.713539 0.857726 0.252502 O\n0.142274 0.286461 0.247498 O\n0.144687 0.855313 0.250000 O\n0.324481 0.649738 0.414469 O\n0.675519 0.350262 0.585531 O\n0.649738 0.324481 0.914469 O\n0.350262 0.675519 0.085531 O\n0.666415 0.834217 0.921360 O\n0.178325 0.342392 0.919639 O\n0.178951 0.838647 0.920105 O\n0.333585 0.165783 0.078640 O\n0.821675 0.657608 0.080361 O\n0.821049 0.161353 0.079895 O\n0.342392 0.178325 0.419639 O\n0.834217 0.666415 0.421360 O\n0.838647 0.178951 0.420105 O\n0.657608 0.821675 0.580361 O\n0.165783 0.333585 0.578640 O\n0.161353 0.821049 0.579895 O\n",
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"formula_full": "Ba2 Mn4 Ru8 O22",
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"spacegroup": 15
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{
"id": "mp-1208096",
"created_at": "2022-09-04T14:41:21.963944Z",
"structure_string": "Tl2 Bi2 W4 O16\n1.0\n5.468078 5.505878 0.000000\n-5.468078 5.505878 0.000000\n0.000000 4.861079 5.778693\nTl Bi W O\n2 2 4 16\ndirect\n0.204473 0.795527 0.750000 Tl\n0.795527 0.204473 0.250000 Tl\n0.781813 0.218187 0.750000 Bi\n0.218187 0.781813 0.250000 Bi\n0.697277 0.687393 0.780322 W\n0.302723 0.312607 0.219678 W\n0.312607 0.302723 0.719678 W\n0.687393 0.697277 0.280322 W\n0.623295 0.751638 0.557879 O\n0.376705 0.248362 0.442121 O\n0.248362 0.376705 0.942121 O\n0.751638 0.623295 0.057879 O\n0.378719 0.067913 0.868423 O\n0.621281 0.932087 0.131577 O\n0.932087 0.621281 0.631577 O\n0.067913 0.378719 0.368423 O\n0.586399 0.373669 0.970910 O\n0.413601 0.626331 0.029090 O\n0.626331 0.413601 0.529090 O\n0.373669 0.586399 0.470910 O\n0.787258 0.949855 0.687087 O\n0.212742 0.050145 0.312913 O\n0.050145 0.212742 0.812913 O\n0.949855 0.787258 0.187087 O\n",
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{
"id": "mp-773010",
"created_at": "2022-09-04T14:45:59.215758Z",
"structure_string": "Li1 Fe23 O32\n1.0\n6.062006 -6.060321 0.000000\n6.062006 6.060321 0.000000\n0.003369 0.000000 8.571778\nLi Fe O\n1 23 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.123069 0.623487 0.123069 Fe\n0.005268 0.753726 0.753726 Fe\n0.000000 0.500000 0.500000 Fe\n0.994732 0.246274 0.246274 Fe\n0.876931 0.876931 0.376513 Fe\n0.876931 0.376513 0.876931 Fe\n0.753726 0.005268 0.753726 Fe\n0.748598 0.251402 0.500000 Fe\n0.753726 0.753726 0.005268 Fe\n0.748598 0.500000 0.251402 Fe\n0.629846 0.629846 0.629846 Fe\n0.623487 0.123069 0.123069 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.251402 0.748598 Fe\n0.500000 0.748598 0.251402 Fe\n0.500000 0.500000 0.000000 Fe\n0.376513 0.876931 0.876931 Fe\n0.370154 0.370154 0.370154 Fe\n0.251402 0.748598 0.500000 Fe\n0.251402 0.500000 0.748598 Fe\n0.246274 0.994732 0.246274 Fe\n0.246274 0.246274 0.994732 Fe\n0.123069 0.123069 0.623487 Fe\n0.000818 0.739045 0.511037 O\n0.010234 0.010234 0.253521 O\n0.010234 0.253521 0.010234 O\n0.999182 0.260955 0.488963 O\n0.000818 0.511037 0.739045 O\n0.989766 0.989766 0.746479 O\n0.989766 0.746479 0.989766 O\n0.999182 0.488963 0.260955 O\n0.761735 0.761735 0.761735 O\n0.759878 0.500178 0.500178 O\n0.760120 0.247361 0.247361 O\n0.752639 0.752639 0.239880 O\n0.746479 0.989766 0.989766 O\n0.739045 0.000818 0.511037 O\n0.752639 0.239880 0.752639 O\n0.739045 0.511037 0.000818 O\n0.511037 0.000818 0.739045 O\n0.511037 0.739045 0.000818 O\n0.499822 0.499822 0.240122 O\n0.500178 0.500178 0.759878 O\n0.499822 0.240122 0.499822 O\n0.500178 0.759878 0.500178 O\n0.488963 0.999182 0.260955 O\n0.488963 0.260955 0.999182 O\n0.260955 0.999182 0.488963 O\n0.247361 0.247361 0.760120 O\n0.260955 0.488963 0.999182 O\n0.253521 0.010234 0.010234 O\n0.247361 0.760120 0.247361 O\n0.239880 0.752639 0.752639 O\n0.240122 0.499822 0.499822 O\n0.238265 0.238265 0.238265 O\n",
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{
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{
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{
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"structure_string": "Ba1 Ho1 Fe4 O7\n1.0\n-3.169745 3.169745 4.657615\n3.169745 -3.169745 4.657615\n3.169745 3.169745 -4.657615\nBa Ho Fe O\n1 1 4 7\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Ho\n0.620338 0.408132 0.268548 Fe\n0.139584 0.351790 0.731452 Fe\n0.591868 0.860416 0.212207 Fe\n0.648210 0.379662 0.787793 Fe\n0.222451 0.726161 0.901776 O\n0.824385 0.320675 0.098224 O\n0.273839 0.175615 0.496290 O\n0.679325 0.777549 0.503710 O\n0.755394 0.755394 0.000000 O\n0.244606 0.244606 0.000000 O\n0.750000 0.250000 0.500000 O\n",
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"structure_string": "Li1 Ti1 Fe5 O8\n1.0\n-4.286588 0.006514 -4.238686\n4.533357 -4.455238 -0.237092\n-4.260523 -4.185384 -0.019373\nLi Ti Fe O\n1 1 5 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Ti\n0.186238 0.047024 0.160544 Fe\n0.813762 0.952976 0.839456 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.960271 0.689055 0.273263 O\n0.971203 0.225718 0.261374 O\n0.484102 0.223233 0.751101 O\n0.483803 0.215954 0.269493 O\n0.039729 0.310945 0.726737 O\n0.028797 0.774282 0.738626 O\n0.515898 0.776767 0.248899 O\n0.516197 0.784046 0.730507 O\n",
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"nelements": 4,
"elements": [
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"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.656221016419968,
"density_atomic": 0.09103476274903184,
"volume": 164.77222049067763,
"volume_molar": 6.615210034217446,
"formula_full": "Li1 Ti1 Fe5 O8",
"formula_reduced": "LiTiFe5O8",
"formula_anonymous": "ABC5D8",
"energy": -119.39211289,
"energy_per_atom": -7.959474192666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.61611289,
"band_gap": 0.0071000000000003,
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"is_magnetic": true,
"total_magnetization": 20.9997716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.533000Z",
"spacegroup": 12
},
{
"id": "mp-19191",
"created_at": "2022-09-04T14:40:41.806146Z",
"structure_string": "Nd2 Ni1 O4\n1.0\n-1.932903 1.932903 6.161457\n1.932903 -1.932903 6.161457\n1.932903 1.932903 -6.161457\nNd Ni O\n2 1 4\ndirect\n0.635548 0.635548 0.000000 Nd\n0.364452 0.364452 0.000000 Nd\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.821286 0.821286 0.000000 O\n0.178714 0.178714 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Nd-Ni-O",
"density": 7.415018946320818,
"density_atomic": 0.07602116250688805,
"volume": 92.07962321499295,
"volume_molar": 7.921663601835018,
"formula_full": "Nd2 Ni1 O4",
"formula_reduced": "Nd2NiO4",
"formula_anonymous": "AB2C4",
"energy": -55.71633142,
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"energy_uncorrected": -50.42733142,
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"updated_at": "2021-11-28T01:35:09.151000Z",
"spacegroup": 139
},
{
"id": "mp-775181",
"created_at": "2022-09-04T14:43:35.722655Z",
"structure_string": "Mn3 Nb1 P6 O24\n1.0\n7.647593 -4.266379 0.000000\n7.647593 4.266379 0.000000\n5.267500 0.000000 6.995793\nMn Nb P O\n3 1 6 24\ndirect\n0.144639 0.144639 0.144639 Mn\n0.356594 0.356594 0.356594 Mn\n0.644578 0.644578 0.644578 Mn\n0.861019 0.861019 0.861019 Nb\n0.749568 0.036891 0.457978 P\n0.036891 0.457978 0.749568 P\n0.457978 0.749568 0.036891 P\n0.523369 0.264035 0.967692 P\n0.967692 0.523369 0.264035 P\n0.264035 0.967692 0.523369 P\n0.279264 0.142194 0.507378 O\n0.507378 0.279264 0.142194 O\n0.925780 0.061822 0.275837 O\n0.142194 0.507378 0.279264 O\n0.574874 0.220482 0.436286 O\n0.778387 0.007254 0.632630 O\n0.061822 0.275837 0.925780 O\n0.220482 0.436286 0.574874 O\n0.436286 0.574874 0.220482 O\n0.355409 0.232007 0.989111 O\n0.706864 0.085615 0.940277 O\n0.989111 0.355409 0.232007 O\n0.007254 0.632630 0.778387 O\n0.275837 0.925780 0.061822 O\n0.632630 0.778387 0.007254 O\n0.550463 0.435216 0.783870 O\n0.783870 0.550463 0.435216 O\n0.940277 0.706864 0.085615 O\n0.232007 0.989111 0.355409 O\n0.435216 0.783870 0.550463 O\n0.860671 0.484960 0.726988 O\n0.085615 0.940277 0.706864 O\n0.484960 0.726988 0.860671 O\n0.726988 0.860671 0.484960 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Mn-Nb-O-P",
"density": 3.010173341028898,
"density_atomic": 0.07447795970582716,
"volume": 456.5108944215592,
"volume_molar": 8.085802543176849,
"formula_full": "Mn3 Nb1 P6 O24",
"formula_reduced": "Mn3Nb(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -270.6230014,
"energy_per_atom": -7.959500041176471,
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"energy_uncorrected": -249.1310014,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:18.139000Z",
"spacegroup": 146
}
]
}