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{
"id": "mp-1182810",
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"structure_string": "Cd4 Se8 O36\n1.0\n8.211145 0.000000 -1.404424\n0.000000 5.422919 0.000000\n1.424567 0.000000 20.255500\nCd Se O\n4 8 36\ndirect\n0.255648 0.769967 0.010912 Cd\n0.755648 0.730033 0.510912 Cd\n0.744352 0.230033 0.989088 Cd\n0.244352 0.269967 0.489088 Cd\n0.493642 0.204544 0.119634 Se\n0.993642 0.295456 0.619634 Se\n0.506358 0.795456 0.880366 Se\n0.006358 0.704544 0.380366 Se\n0.902771 0.711213 0.886497 Se\n0.402771 0.788787 0.386497 Se\n0.097229 0.288787 0.113503 Se\n0.597229 0.211213 0.613503 Se\n0.352867 0.434410 0.958480 O\n0.852867 0.065590 0.458480 O\n0.647133 0.565590 0.041520 O\n0.147133 0.934410 0.541520 O\n0.383743 0.938011 0.926329 O\n0.883743 0.561989 0.426329 O\n0.616257 0.061989 0.073671 O\n0.116257 0.438011 0.573671 O\n0.486333 0.448874 0.927038 O\n0.986333 0.051126 0.427038 O\n0.513667 0.551126 0.072962 O\n0.013667 0.948874 0.572962 O\n0.336445 0.247160 0.788220 O\n0.836445 0.252840 0.288220 O\n0.663555 0.752840 0.211780 O\n0.163555 0.747160 0.711780 O\n0.877004 0.424140 0.913024 O\n0.377004 0.075860 0.413024 O\n0.122996 0.575860 0.086976 O\n0.622996 0.924140 0.586976 O\n0.702585 0.877294 0.920135 O\n0.202585 0.622706 0.420135 O\n0.297415 0.122706 0.079865 O\n0.797415 0.377294 0.579865 O\n0.031231 0.860721 0.940273 O\n0.531231 0.639279 0.440273 O\n0.968769 0.139279 0.059727 O\n0.468769 0.360721 0.559727 O\n0.894018 0.719190 0.711783 O\n0.394018 0.780810 0.211783 O\n0.105982 0.280810 0.288217 O\n0.605982 0.219190 0.788217 O\n0.035658 0.794048 0.742362 O\n0.535658 0.705952 0.242362 O\n0.964342 0.205952 0.257638 O\n0.464342 0.294048 0.757638 O\n",
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{
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"structure_string": "Rb4 Co2 S4\n1.0\n-3.046860 3.528888 6.624862\n3.046860 -3.528888 6.624862\n3.046860 3.528888 -6.624862\nRb Co S\n4 2 4\ndirect\n0.687660 0.353015 0.334645 Rb\n0.018369 0.853015 0.165355 Rb\n0.312340 0.646985 0.665355 Rb\n0.981631 0.146985 0.834645 Rb\n0.500000 0.250000 0.750000 Co\n0.500000 0.750000 0.250000 Co\n0.232709 0.405076 0.827633 S\n0.577443 0.905076 0.672367 S\n0.767291 0.594924 0.172367 S\n0.422557 0.094924 0.327633 S\n",
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{
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{
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"structure_string": "Li4 Mn5 Te3 O16\n1.0\n6.276110 0.000000 0.000000\n3.122587 5.451212 0.000000\n0.105690 0.024171 9.985877\nLi Mn Te O\n4 5 3 16\ndirect\n0.347207 0.340953 0.871445 Li\n0.005089 0.002625 0.995483 Li\n0.997449 0.007324 0.504317 Li\n0.692434 0.675608 0.397117 Li\n0.315916 0.318567 0.507459 Mn\n0.169687 0.164353 0.214992 Mn\n0.643006 0.666306 0.989763 Mn\n0.830360 0.335778 0.714692 Mn\n0.335185 0.831135 0.714810 Mn\n0.662798 0.167292 0.215803 Te\n0.171539 0.655982 0.217955 Te\n0.829938 0.830326 0.715416 Te\n0.688423 0.135952 0.607428 O\n0.510401 0.466020 0.330183 O\n0.366660 0.319439 0.101098 O\n0.966099 0.018025 0.321016 O\n0.982430 0.982940 0.816249 O\n0.136352 0.691295 0.606002 O\n0.510040 0.035415 0.332430 O\n0.045224 0.480733 0.343854 O\n0.812063 0.870680 0.103322 O\n0.151122 0.145096 0.615119 O\n0.965251 0.534814 0.828868 O\n0.530605 0.967290 0.825882 O\n0.684505 0.683285 0.601924 O\n0.818133 0.305254 0.102776 O\n0.522583 0.526734 0.816962 O\n0.309800 0.840481 0.095475 O\n",
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"spacegroup": 1
},
{
"id": "mp-755590",
"created_at": "2022-09-04T14:47:05.920950Z",
"structure_string": "Li2 Ni3 Bi1 O8\n1.0\n-2.948759 1.702467 4.815303\n0.000000 3.404933 -4.815303\n-3.195443 -1.844891 -4.916011\nLi Ni Bi O\n2 3 1 8\ndirect\n0.878990 0.121010 0.636971 Li\n0.121010 0.878990 0.363029 Li\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Bi\n0.748251 0.722928 0.773573 O\n0.748251 0.251749 0.773573 O\n0.271163 0.728837 0.813490 O\n0.277072 0.251749 0.773573 O\n0.722928 0.748251 0.226427 O\n0.728837 0.271163 0.186510 O\n0.251749 0.748251 0.226427 O\n0.251749 0.277072 0.226427 O\n",
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"formula_full": "Li2 Ni3 Bi1 O8",
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{
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"structure_string": "Tb2 Ti2 Ge2\n1.0\n4.088611 0.000000 0.000000\n0.000000 4.088611 0.000000\n0.000000 0.000000 7.701178\nTb Ti Ge\n2 2 2\ndirect\n0.000000 0.500000 0.344004 Tb\n0.500000 0.000000 0.655996 Tb\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.240960 Ge\n0.000000 0.500000 0.759040 Ge\n",
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{
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{
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{
"id": "mp-755319",
"created_at": "2022-09-04T14:47:05.932677Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n2.078991 2.716146 -3.999779\n1.965514 -7.769593 -4.056874\n-6.019550 -0.045734 0.033683\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.409154 0.034834 0.676122 Li\n0.090804 0.465253 0.323945 Li\n0.903203 0.532217 0.671151 Li\n0.596637 0.967819 0.328537 Li\n0.044973 0.795157 0.235815 Mn\n0.455185 0.704721 0.764248 Mn\n0.953057 0.211060 0.765882 Fe\n0.545532 0.288556 0.233223 Fe\n0.441038 0.364590 0.740861 B\n0.059061 0.135462 0.259429 B\n0.945735 0.869208 0.737669 B\n0.554563 0.630745 0.262402 B\n0.371606 0.242987 0.825968 O\n0.128471 0.256955 0.173955 O\n0.271851 0.480777 0.701709 O\n0.228057 0.019199 0.298330 O\n0.173856 0.865924 0.675724 O\n0.326405 0.634030 0.324368 O\n0.675342 0.363237 0.686190 O\n0.824988 0.137140 0.314359 O\n0.879605 0.746926 0.824075 O\n0.620467 0.753143 0.175982 O\n0.779925 0.987272 0.704995 O\n0.720487 0.512790 0.295061 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1848454740696774,
"density_atomic": 0.09499413094604751,
"volume": 252.64718736814325,
"volume_molar": 6.33948718728772,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -187.02948339,
"energy_per_atom": -7.79289514125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.93748339,
"band_gap": 3.0082,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.654000Z",
"spacegroup": 2
},
{
"id": "mp-754363",
"created_at": "2022-09-04T14:47:05.934476Z",
"structure_string": "Ba2 Hf1 O4\n1.0\n-2.097164 2.097164 6.811954\n2.097164 -2.097164 6.811954\n2.097164 2.097164 -6.811954\nBa Hf O\n2 1 4\ndirect\n0.352681 0.352681 0.000000 Ba\n0.647319 0.647319 0.000000 Ba\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.155068 0.155068 0.000000 O\n0.844932 0.844932 0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"O"
],
"chemical_system": "Ba-Hf-O",
"density": 7.165757160921372,
"density_atomic": 0.05841192973640393,
"volume": 119.8385335254111,
"volume_molar": 10.30977881945721,
"formula_full": "Ba2 Hf1 O4",
"formula_reduced": "Ba2HfO4",
"formula_anonymous": "AB2C4",
"energy": -58.34150598,
"energy_per_atom": -8.334500854285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.59350598,
"band_gap": 3.4370000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.413000Z",
"spacegroup": 139
}
]
}