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{
"id": "mp-754094",
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"structure_string": "Li3 Fe3 Ni1 O8\n1.0\n2.972693 5.114043 0.000000\n-2.972693 5.114043 0.000000\n0.000000 3.444120 4.881841\nLi Fe Ni O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Ni\n0.734947 0.277824 0.717925 O\n0.266787 0.266787 0.723377 O\n0.755703 0.755703 0.723571 O\n0.277824 0.734947 0.717925 O\n0.722176 0.265053 0.282075 O\n0.244297 0.244297 0.276429 O\n0.733213 0.733213 0.276623 O\n0.265053 0.722176 0.282075 O\n",
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{
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"structure_string": "Li3 Cu4 F9\n1.0\n5.224601 0.000000 0.000000\n-2.599472 -4.564514 0.000000\n-2.302343 0.583343 -7.733876\nLi Cu F\n3 4 9\ndirect\n0.032364 0.996664 0.995099 Li\n0.599760 0.804784 0.441807 Li\n0.836789 0.415138 0.287553 Li\n0.392928 0.698251 0.062073 Cu\n0.562821 0.242485 0.752765 Cu\n0.061116 0.480994 0.686775 Cu\n0.224195 0.118336 0.372757 Cu\n0.188423 0.452135 0.233240 F\n0.790963 0.749403 0.216463 F\n0.433114 0.082258 0.213526 F\n0.994763 0.648664 0.905344 F\n0.975046 0.185471 0.492889 F\n0.681956 0.502845 0.544495 F\n0.634359 0.973581 0.915172 F\n0.272871 0.304249 0.857594 F\n0.336054 0.853504 0.548729 F\n",
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"formula_full": "Li3 Cu4 F9",
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"updated_at": "2021-11-28T01:35:15.934000Z",
"spacegroup": 1
},
{
"id": "mp-754096",
"created_at": "2022-09-04T14:42:19.136835Z",
"structure_string": "Li4 Ti2 Fe2 O8\n1.0\n-2.881956 -1.643346 2.367883\n2.889521 -1.678654 2.352406\n0.059560 7.143540 5.028001\nLi Ti Fe O\n4 2 2 8\ndirect\n0.500000 0.999867 0.247891 Li\n0.499997 0.999935 0.750761 Li\n0.999943 0.000180 0.001708 Li\n0.500089 0.500196 0.503161 Li\n0.499992 0.502359 0.998880 Ti\n0.000914 0.999926 0.498639 Ti\n0.999987 0.499768 0.253293 Fe\n0.999995 0.499911 0.751716 Fe\n0.499938 0.998693 0.999169 O\n0.499563 0.000180 0.499233 O\n0.499970 0.499445 0.227766 O\n0.999886 0.999806 0.268917 O\n0.499984 0.499696 0.769358 O\n0.999914 0.999981 0.729259 O\n0.999910 0.499742 0.999952 O\n0.999917 0.500314 0.500292 O\n",
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"elements": [
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"chemical_system": "Fe-Li-O-Ti",
"density": 4.144518428539949,
"density_atomic": 0.10995607007243433,
"volume": 145.51265782289136,
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"formula_full": "Li4 Ti2 Fe2 O8",
"formula_reduced": "Li2TiFeO4",
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"spacegroup": 131
},
{
"id": "mp-754097",
"created_at": "2022-09-04T14:47:30.036443Z",
"structure_string": "Li8 Fe4 B4 O16\n1.0\n3.625615 3.497081 -0.000001\n-7.250074 6.992966 -0.000003\n0.000001 -0.000002 6.172451\nLi Fe B O\n8 4 4 16\ndirect\n0.304647 0.347681 0.499993 Li\n0.304645 0.847683 0.499993 Li\n0.695353 0.152320 0.999993 Li\n0.695354 0.652318 0.999993 Li\n0.174298 0.087142 0.749984 Li\n0.174297 0.587141 0.749985 Li\n0.825701 0.412858 0.249984 Li\n0.825703 0.912860 0.249985 Li\n0.315737 0.842264 0.000183 Fe\n0.684273 0.657730 0.500183 Fe\n0.315790 0.342227 0.000165 Fe\n0.684210 0.157769 0.500168 Fe\n0.180934 0.090473 0.249985 B\n0.180932 0.590472 0.249984 B\n0.819065 0.409527 0.749985 B\n0.819067 0.909529 0.749984 B\n0.219008 0.443199 0.242245 O\n0.219008 0.943202 0.242248 O\n0.113655 0.390490 0.757676 O\n0.113654 0.890495 0.757670 O\n0.886344 0.109510 0.257676 O\n0.886346 0.609506 0.257670 O\n0.780991 0.056802 0.742245 O\n0.780991 0.556799 0.742248 O\n0.293842 0.153590 0.049445 O\n0.293842 0.653584 0.049443 O\n0.692692 0.353142 0.950500 O\n0.692700 0.853145 0.950499 O\n0.706157 0.346411 0.549445 O\n0.706157 0.846417 0.549443 O\n0.307307 0.146858 0.450500 O\n0.307299 0.646855 0.450500 O\n",
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"elements": [
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],
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"density": 3.0672604551366485,
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"volume": 312.9920185454593,
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"formula_full": "Li8 Fe4 B4 O16",
"formula_reduced": "Li2FeBO4",
"formula_anonymous": "ABC2D4",
"energy": -228.75775203,
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"updated_at": "2021-11-28T01:38:09.322000Z",
"spacegroup": 20
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{
"id": "mp-754098",
"created_at": "2022-09-04T14:48:07.149094Z",
"structure_string": "Li2 V2 O6\n1.0\n1.444927 6.435201 0.000000\n-1.444927 6.435201 0.000000\n0.000000 1.471241 5.887109\nLi V O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.663661 0.663661 0.190912 V\n0.336339 0.336339 0.809088 V\n0.172410 0.172410 0.375920 O\n0.824314 0.824314 0.043607 O\n0.827590 0.827590 0.624080 O\n0.474617 0.474617 0.763761 O\n0.525383 0.525383 0.236239 O\n0.175686 0.175686 0.956393 O\n",
"nsites": 10,
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"elements": [
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],
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"volume": 109.48133773155732,
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"formula_full": "Li2 V2 O6",
"formula_reduced": "LiVO3",
"formula_anonymous": "ABC3",
"energy": -74.83950119000001,
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"updated_at": "2021-11-28T01:38:24.486000Z",
"spacegroup": 12
},
{
"id": "mp-754099",
"created_at": "2022-09-04T14:44:13.872919Z",
"structure_string": "Li4 Ti2 Fe4 O10\n1.0\n4.214659 0.000000 0.000000\n-0.012011 6.116253 0.000000\n-2.105197 -1.884101 7.482868\nLi Ti Fe O\n4 2 4 10\ndirect\n0.191791 0.108351 0.391035 Li\n0.000000 0.500000 0.000000 Li\n0.808209 0.891649 0.608965 Li\n0.000000 0.000000 0.000000 Li\n0.437314 0.186719 0.798083 Ti\n0.562686 0.813281 0.201917 Ti\n0.795338 0.381350 0.594630 Fe\n0.600461 0.305185 0.198831 Fe\n0.204662 0.618650 0.405370 Fe\n0.399539 0.694815 0.801169 Fe\n0.882955 0.190530 0.808354 O\n0.693599 0.082285 0.384304 O\n0.110223 0.321085 0.219127 O\n0.305011 0.361594 0.619030 O\n0.889777 0.678915 0.780873 O\n0.500000 0.500000 0.000000 O\n0.694989 0.638406 0.380970 O\n0.117045 0.809470 0.191646 O\n0.306401 0.917715 0.615696 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Li4 Ti2 Fe4 O10",
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"spacegroup": 2
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{
"id": "mp-7541",
"created_at": "2022-09-04T14:42:45.943902Z",
"structure_string": "Sn2 P6\n1.0\n4.171638 -3.746384 0.000000\n4.171638 3.746384 0.000000\n0.807158 0.000000 5.548553\nSn P\n2 6\ndirect\n0.742713 0.742713 0.742713 Sn\n0.257287 0.257287 0.257287 Sn\n0.200804 0.746637 0.200804 P\n0.200804 0.200804 0.746637 P\n0.746637 0.200804 0.200804 P\n0.799196 0.253363 0.799196 P\n0.799196 0.799196 0.253363 P\n0.253363 0.799196 0.799196 P\n",
"nsites": 8,
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"formula_full": "Sn2 P6",
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},
{
"id": "mp-754100",
"created_at": "2022-09-04T14:40:59.652590Z",
"structure_string": "Li2 Fe1 Cu1 O4\n1.0\n2.966927 0.000000 0.000000\n0.000000 5.109906 0.000000\n0.000000 1.714576 4.859658\nLi Fe Cu O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Cu\n0.000000 0.756705 0.733058 O\n0.500000 0.253833 0.731540 O\n0.000000 0.243295 0.266942 O\n0.500000 0.746167 0.268460 O\n",
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"formula_full": "Li2 Fe1 Cu1 O4",
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"energy": -49.42112158,
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"spacegroup": 10
},
{
"id": "mp-754101",
"created_at": "2022-09-04T14:44:00.373160Z",
"structure_string": "Rb1 Li7 Ni2 O6\n1.0\n1.842907 5.039112 0.000000\n-1.842907 5.039112 0.000000\n0.000000 0.429423 10.053460\nRb Li Ni O\n1 7 2 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.169069 0.169069 0.730332 Li\n0.730813 0.730813 0.900335 Li\n0.245738 0.245738 0.414873 Li\n0.754262 0.754262 0.585127 Li\n0.269187 0.269187 0.099665 Li\n0.830931 0.830931 0.269668 Li\n0.500000 0.500000 0.500000 Li\n0.579319 0.579319 0.253470 Ni\n0.420681 0.420681 0.746530 Ni\n0.605303 0.605303 0.740079 O\n0.670631 0.670631 0.411208 O\n0.697314 0.697314 0.107255 O\n0.302686 0.302686 0.892745 O\n0.329369 0.329369 0.588792 O\n0.394697 0.394697 0.259921 O\n",
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"elements": [
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"volume": 186.7252204238062,
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"formula_full": "Rb1 Li7 Ni2 O6",
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"energy": -82.51828214,
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"updated_at": "2021-11-28T01:36:07.634000Z",
"spacegroup": 12
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{
"id": "mp-754102",
"created_at": "2022-09-04T14:41:58.055990Z",
"structure_string": "Li8 Ti2 Mn6 O16\n1.0\n5.650088 0.083262 -0.044094\n0.057753 6.539167 5.077361\n-0.138490 -6.636711 5.202485\nLi Ti Mn O\n8 2 6 16\ndirect\n0.080783 0.809301 0.184161 Li\n0.080785 0.309298 0.684150 Li\n0.418116 0.309107 0.186426 Li\n0.418098 0.809080 0.686428 Li\n0.589387 0.936765 0.062842 Li\n0.589352 0.436768 0.562847 Li\n0.911542 0.434798 0.056857 Li\n0.911576 0.934809 0.556853 Li\n0.914561 0.688651 0.812963 Ti\n0.914595 0.188648 0.312950 Ti\n0.084177 0.065671 0.931567 Mn\n0.419215 0.557996 0.934036 Mn\n0.587657 0.183786 0.812466 Mn\n0.084063 0.565697 0.431572 Mn\n0.419257 0.058040 0.433999 Mn\n0.587582 0.683894 0.312514 Mn\n0.069005 0.251606 0.147316 O\n0.068966 0.751618 0.647324 O\n0.066694 0.513247 0.872669 O\n0.066725 0.013256 0.372665 O\n0.428519 0.521130 0.379321 O\n0.428620 0.021032 0.879311 O\n0.440339 0.751228 0.141403 O\n0.440392 0.251187 0.641402 O\n0.570276 0.354558 0.995718 O\n0.570249 0.854640 0.495789 O\n0.604830 0.633142 0.757911 O\n0.604873 0.133160 0.257868 O\n0.891933 0.634184 0.246236 O\n0.892056 0.134154 0.746216 O\n0.922901 0.867976 0.991312 O\n0.922880 0.367974 0.491306 O\n",
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"formula_full": "Li8 Ti2 Mn6 O16",
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"spacegroup": 1
},
{
"id": "mp-754103",
"created_at": "2022-09-04T14:40:09.152563Z",
"structure_string": "Ca2 Ni2 O6\n1.0\n2.597508 -4.499016 0.000000\n2.597508 4.499016 0.000000\n0.000000 0.000000 4.788972\nCa Ni O\n2 2 6\ndirect\n0.333333 0.666667 0.265525 Ca\n0.666667 0.333333 0.765525 Ca\n0.000000 0.000000 0.985477 Ni\n0.000000 0.000000 0.485477 Ni\n0.159217 0.840783 0.733844 O\n0.159217 0.318435 0.733844 O\n0.318435 0.159217 0.233844 O\n0.681565 0.840783 0.733844 O\n0.840783 0.681565 0.233844 O\n0.840783 0.159217 0.233844 O\n",
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"formula_full": "Ca2 Ni2 O6",
"formula_reduced": "CaNiO3",
"formula_anonymous": "ABC3",
"energy": -62.78667972,
"energy_per_atom": -6.278667972,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.58267972,
"band_gap": 1.2293000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.136000Z",
"spacegroup": 186
},
{
"id": "mp-754104",
"created_at": "2022-09-04T14:42:42.187160Z",
"structure_string": "Li4 Mn2 Si6 O16\n1.0\n8.623566 0.000000 0.000000\n0.000000 6.361998 0.000000\n0.000000 1.771458 6.473940\nLi Mn Si O\n4 2 6 16\ndirect\n0.678713 0.846278 0.778446 Li\n0.164073 0.580778 0.504961 Li\n0.664073 0.419222 0.495039 Li\n0.178713 0.153722 0.221554 Li\n0.002264 0.045624 0.598618 Mn\n0.502264 0.954376 0.401382 Mn\n0.492860 0.419129 0.989501 Si\n0.807041 0.247960 0.896567 Si\n0.336723 0.159135 0.732740 Si\n0.836723 0.840865 0.267260 Si\n0.307041 0.752040 0.103433 Si\n0.992860 0.580871 0.010499 Si\n0.259475 0.989517 0.946563 O\n0.965868 0.328976 0.992989 O\n0.670937 0.432117 0.894837 O\n0.968743 0.748406 0.792037 O\n0.375901 0.384500 0.805729 O\n0.823247 0.231541 0.662391 O\n0.496022 0.060012 0.667175 O\n0.202984 0.229165 0.555660 O\n0.702984 0.770835 0.444340 O\n0.996022 0.939988 0.332825 O\n0.323247 0.768459 0.337609 O\n0.875901 0.615500 0.194271 O\n0.468743 0.251594 0.207963 O\n0.170937 0.567883 0.105163 O\n0.465868 0.671024 0.007011 O\n0.759475 0.010483 0.053437 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.6281321147974337,
"density_atomic": 0.07883316108959484,
"volume": 355.1804800542967,
"volume_molar": 7.639095878897669,
"formula_full": "Li4 Mn2 Si6 O16",
"formula_reduced": "Li2MnSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -217.54861328,
"energy_per_atom": -7.769593331428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.22061328,
"band_gap": 3.2608,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.130000Z",
"spacegroup": 4
}
]
}