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{
"id": "mp-756035",
"created_at": "2022-09-04T14:44:18.341536Z",
"structure_string": "Li1 Ti4 O8\n1.0\n2.974410 0.000000 0.000000\n0.000000 5.066626 0.000000\n0.000000 0.187818 9.634808\nLi Ti O\n1 4 8\ndirect\n0.500000 0.065461 0.464889 Li\n0.000000 0.961482 0.861407 Ti\n0.000000 0.534929 0.356487 Ti\n0.500000 0.473776 0.644255 Ti\n0.500000 0.041535 0.132917 Ti\n0.000000 0.830065 0.228792 O\n0.500000 0.807865 0.964689 O\n0.500000 0.697207 0.467566 O\n0.000000 0.678393 0.726425 O\n0.500000 0.308250 0.282471 O\n0.000000 0.291016 0.532327 O\n0.000000 0.198742 0.035411 O\n0.500000 0.172279 0.771863 O\n",
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{
"id": "mp-756037",
"created_at": "2022-09-04T14:47:01.497127Z",
"structure_string": "Li2 Mn2 Co6 O16\n1.0\n5.669957 0.000058 0.000030\n-2.834935 1.645599 5.006372\n-0.000100 -9.843843 -0.009691\nLi Mn Co O\n2 2 6 16\ndirect\n0.750043 0.500088 0.250120 Li\n0.249956 0.499913 0.749876 Li\n0.500013 0.000009 0.499974 Mn\n0.999989 0.000000 0.000025 Mn\n0.250166 0.000036 0.749968 Co\n0.749841 0.999964 0.250034 Co\n0.499988 0.999987 0.999978 Co\n0.000009 0.000010 0.500020 Co\n0.749869 0.000037 0.749967 Co\n0.250123 0.999963 0.250033 Co\n0.593453 0.186887 0.862532 O\n0.093237 0.186454 0.362396 O\n0.406551 0.813123 0.137455 O\n0.906757 0.813531 0.637617 O\n0.653978 0.802983 0.380706 O\n0.153841 0.802547 0.880670 O\n0.900358 0.800728 0.136262 O\n0.400518 0.801035 0.636225 O\n0.149019 0.802969 0.380704 O\n0.648730 0.802545 0.880675 O\n0.850997 0.197042 0.619310 O\n0.351262 0.197442 0.119311 O\n0.099640 0.199284 0.863745 O\n0.599485 0.198958 0.363775 O\n0.346020 0.197036 0.619315 O\n0.846156 0.197430 0.119307 O\n",
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"formula_full": "Li2 Mn2 Co6 O16",
"formula_reduced": "LiMnCo3O8",
"formula_anonymous": "ABC3D8",
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"updated_at": "2021-11-28T01:37:53.556000Z",
"spacegroup": 166
},
{
"id": "mp-756038",
"created_at": "2022-09-04T14:44:02.037454Z",
"structure_string": "Li4 Mn4 Cr2 O12\n1.0\n2.612076 -4.394882 0.000000\n2.612076 4.394882 0.000000\n0.000000 0.000000 10.209181\nLi Mn Cr O\n4 4 2 12\ndirect\n0.647394 0.147394 0.750000 Li\n0.852606 0.352606 0.250000 Li\n0.147394 0.647394 0.750000 Li\n0.352606 0.852606 0.250000 Li\n0.837177 0.162823 0.500000 Mn\n0.662823 0.337177 0.000000 Mn\n0.337177 0.662823 0.000000 Mn\n0.162823 0.837177 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.670727 0.020913 0.106107 O\n0.329273 0.979087 0.893893 O\n0.520913 0.170727 0.393893 O\n0.829273 0.479087 0.606107 O\n0.165404 0.165404 0.596057 O\n0.334596 0.334596 0.096057 O\n0.665404 0.665404 0.903943 O\n0.979087 0.329273 0.893893 O\n0.834596 0.834596 0.403943 O\n0.170727 0.520913 0.393893 O\n0.479087 0.829273 0.606107 O\n0.020913 0.670727 0.106107 O\n",
"nsites": 22,
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"elements": [
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"density": 3.8503096846729283,
"density_atomic": 0.09385745064463344,
"volume": 234.39801367818114,
"volume_molar": 6.416262873792784,
"formula_full": "Li4 Mn4 Cr2 O12",
"formula_reduced": "Li2Mn2CrO6",
"formula_anonymous": "AB2C2D6",
"energy": -169.23100852,
"energy_per_atom": -7.692318569090909,
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"spacegroup": 64
},
{
"id": "mp-756039",
"created_at": "2022-09-04T14:48:18.448469Z",
"structure_string": "Li4 Mn3 V2 Cu3 O16\n1.0\n2.909538 5.106023 0.000000\n-2.909538 5.106023 0.000000\n0.000000 0.286485 9.603141\nLi Mn V Cu O\n4 3 2 3 16\ndirect\n0.671785 0.671785 0.901730 Li\n0.997668 0.997668 0.994666 Li\n0.000656 0.000656 0.486989 Li\n0.324318 0.324318 0.405415 Li\n0.824493 0.824493 0.218776 Mn\n0.664282 0.167803 0.717121 Mn\n0.167803 0.664282 0.717121 Mn\n0.639023 0.639023 0.480622 V\n0.333822 0.333822 0.993188 V\n0.827007 0.334856 0.207409 Cu\n0.334856 0.827007 0.207409 Cu\n0.171097 0.171097 0.712928 Cu\n0.821185 0.343062 0.589594 O\n0.510251 0.510251 0.370935 O\n0.667541 0.667541 0.113789 O\n0.996201 0.996201 0.296263 O\n0.002533 0.002533 0.806024 O\n0.343062 0.821185 0.589594 O\n0.956531 0.530788 0.346566 O\n0.530788 0.956531 0.346566 O\n0.178105 0.178105 0.063802 O\n0.843513 0.843513 0.608791 O\n0.506957 0.045885 0.849093 O\n0.045885 0.506957 0.849093 O\n0.337777 0.337777 0.615673 O\n0.654766 0.162076 0.092916 O\n0.485935 0.485935 0.833197 O\n0.162076 0.654766 0.092916 O\n",
"nsites": 28,
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"elements": [
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"V",
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],
"chemical_system": "Cu-Li-Mn-O-V",
"density": 4.312902858672614,
"density_atomic": 0.09813138530245732,
"volume": 285.33175103662626,
"volume_molar": 6.136814171570855,
"formula_full": "Li4 Mn3 V2 Cu3 O16",
"formula_reduced": "Li4Mn3V2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -196.78838822,
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"updated_at": "2021-11-28T01:38:52.995000Z",
"spacegroup": 8
},
{
"id": "mp-756040",
"created_at": "2022-09-04T14:41:55.223489Z",
"structure_string": "Gd4 Hg2 O8\n1.0\n1.854589 6.904641 0.000000\n-1.854589 6.904641 0.000000\n0.000000 5.430674 8.674814\nGd Hg O\n4 2 8\ndirect\n0.619695 0.619695 0.538584 Gd\n0.159361 0.159361 0.200640 Gd\n0.840639 0.840639 0.799360 Gd\n0.380305 0.380305 0.461416 Gd\n0.886178 0.886178 0.161485 Hg\n0.113822 0.113822 0.838515 Hg\n0.230690 0.230690 0.388638 O\n0.796760 0.796760 0.055792 O\n0.035154 0.035154 0.718767 O\n0.581829 0.581829 0.347210 O\n0.418171 0.418171 0.652790 O\n0.964846 0.964846 0.281233 O\n0.203240 0.203240 0.944208 O\n0.769310 0.769310 0.611362 O\n",
"nsites": 14,
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"elements": [
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"Hg",
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],
"chemical_system": "Gd-Hg-O",
"density": 8.656541370797534,
"density_atomic": 0.06301574658722617,
"volume": 222.16669258407103,
"volume_molar": 9.556564963749457,
"formula_full": "Gd4 Hg2 O8",
"formula_reduced": "Gd2HgO4",
"formula_anonymous": "AB2C4",
"energy": -138.26502589,
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"spacegroup": 12
},
{
"id": "mp-756041",
"created_at": "2022-09-04T14:40:32.398023Z",
"structure_string": "Cr4 O12\n1.0\n4.569787 0.000000 0.000000\n0.000000 5.851619 0.000000\n0.000000 0.000000 9.571464\nCr O\n4 12\ndirect\n0.962259 0.040436 0.250000 Cr\n0.462259 0.459564 0.750000 Cr\n0.537741 0.540436 0.250000 Cr\n0.037741 0.959564 0.750000 Cr\n0.168824 0.055736 0.116407 O\n0.168824 0.055736 0.383593 O\n0.718481 0.271692 0.250000 O\n0.218481 0.228308 0.750000 O\n0.668824 0.444264 0.616407 O\n0.668824 0.444264 0.883593 O\n0.331176 0.555736 0.116407 O\n0.331176 0.555736 0.383593 O\n0.781519 0.771692 0.250000 O\n0.281519 0.728308 0.750000 O\n0.831176 0.944264 0.883593 O\n0.831176 0.944264 0.616407 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-O",
"density": 2.594979694244802,
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"volume": 255.94719211957928,
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"formula_full": "Cr4 O12",
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"spacegroup": 62
},
{
"id": "mp-756042",
"created_at": "2022-09-04T14:47:28.663831Z",
"structure_string": "V4 O8 F4\n1.0\n5.063428 0.000000 0.000000\n0.000000 5.113443 0.000000\n0.000000 0.000000 8.425382\nV O F\n4 8 4\ndirect\n0.130459 0.622205 0.130953 V\n0.369541 0.377795 0.630953 V\n0.630459 0.877795 0.869047 V\n0.869541 0.122205 0.369047 V\n0.079764 0.896909 0.255005 O\n0.956763 0.660244 0.965232 O\n0.543237 0.339756 0.465232 O\n0.420236 0.103091 0.755005 O\n0.579764 0.603091 0.744995 O\n0.456763 0.839756 0.034768 O\n0.043237 0.160243 0.534768 O\n0.920236 0.396909 0.244995 O\n0.120538 0.625409 0.615021 F\n0.379462 0.374591 0.115021 F\n0.620538 0.874591 0.384979 F\n0.879462 0.125409 0.884979 F\n",
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"formula_full": "V4 O8 F4",
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"spacegroup": 19
},
{
"id": "mp-756043",
"created_at": "2022-09-04T14:46:40.172032Z",
"structure_string": "Mn3 Cr1 O8\n1.0\n5.059890 -2.918194 0.000000\n5.059890 2.918194 0.000000\n3.376877 0.000000 4.766030\nMn Cr O\n3 1 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Cr\n0.265767 0.265767 0.265767 O\n0.702914 0.264974 0.264974 O\n0.264974 0.264974 0.702914 O\n0.264974 0.702914 0.264974 O\n0.735026 0.297086 0.735026 O\n0.735026 0.735026 0.297086 O\n0.734233 0.734233 0.734233 O\n0.297086 0.735026 0.735026 O\n",
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"volume": 140.74792571214545,
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"formula_full": "Mn3 Cr1 O8",
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"formula_anonymous": "AB3C8",
"energy": -98.22203512,
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{
"id": "mp-756044",
"created_at": "2022-09-04T14:39:13.446742Z",
"structure_string": "Na6 As2 O8\n1.0\n5.667929 0.000000 0.000000\n0.000000 6.071306 0.000000\n0.000000 0.000000 7.127909\nNa As O\n6 2 8\ndirect\n0.495038 0.157974 0.000000 Na\n0.995604 0.325948 0.248421 Na\n0.495604 0.674052 0.251579 Na\n0.995038 0.842026 0.500000 Na\n0.495604 0.674052 0.748421 Na\n0.995604 0.325948 0.751579 Na\n0.001569 0.828541 0.000000 As\n0.501569 0.171459 0.500000 As\n0.904273 0.098927 0.000000 O\n0.305971 0.823060 0.000000 O\n0.401115 0.305932 0.301118 O\n0.901115 0.694068 0.198882 O\n0.805971 0.176940 0.500000 O\n0.404273 0.901073 0.500000 O\n0.901115 0.694068 0.801118 O\n0.401115 0.305932 0.698882 O\n",
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"density": 2.81475698104958,
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"volume": 245.28368956156064,
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"formula_full": "Na6 As2 O8",
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{
"id": "mp-756045",
"created_at": "2022-09-04T14:40:25.343402Z",
"structure_string": "Li8 Sn2 B4 O12\n1.0\n3.555265 0.000000 0.000000\n0.000000 8.501921 0.000000\n0.000000 0.000000 9.462574\nLi Sn B O\n8 2 4 12\ndirect\n0.500000 0.173050 0.044976 Li\n0.000000 0.015643 0.201080 Li\n0.500000 0.515643 0.298920 Li\n0.000000 0.673050 0.455024 Li\n0.000000 0.326950 0.544976 Li\n0.500000 0.484357 0.701080 Li\n0.000000 0.984357 0.798920 Li\n0.500000 0.826950 0.955024 Li\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.773229 0.212175 B\n0.000000 0.273229 0.287825 B\n0.000000 0.726771 0.712175 B\n0.500000 0.226771 0.787825 B\n0.500000 0.643080 0.120520 O\n0.000000 0.239814 0.142795 O\n0.500000 0.922875 0.154995 O\n0.000000 0.422875 0.345005 O\n0.500000 0.739814 0.357205 O\n0.000000 0.143080 0.379480 O\n0.000000 0.856920 0.620520 O\n0.500000 0.260186 0.642795 O\n0.000000 0.577125 0.654995 O\n0.500000 0.077125 0.845005 O\n0.000000 0.760186 0.857205 O\n0.500000 0.356920 0.879480 O\n",
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{
"id": "mp-756046",
"created_at": "2022-09-04T14:39:10.226605Z",
"structure_string": "Li6 Fe6 B6 O18\n1.0\n-0.000115 0.000306 3.125637\n8.352463 0.004270 -0.000271\n0.007408 14.454222 0.001408\nLi Fe B O\n6 6 6 18\ndirect\n0.000077 0.189095 0.179057 Li\n0.999994 0.689132 0.679072 Li\n0.999863 0.636641 0.005258 Li\n0.000103 0.136693 0.505268 Li\n0.000033 0.673549 0.315922 Li\n0.999925 0.173537 0.815898 Li\n0.500022 0.312048 0.994572 Fe\n0.499912 0.351746 0.658759 Fe\n0.500090 0.335759 0.346740 Fe\n0.500041 0.812018 0.494628 Fe\n0.499806 0.851811 0.158751 Fe\n0.499960 0.835704 0.846695 Fe\n0.499913 0.000246 0.333380 B\n0.499958 0.500259 0.833405 B\n0.999983 0.999690 0.999857 B\n0.000030 0.499774 0.499869 B\n0.499640 0.500251 0.166663 B\n0.500607 0.000277 0.666694 B\n0.000008 0.649863 0.457458 O\n0.999993 0.149742 0.957431 O\n0.999922 0.987959 0.096064 O\n0.000054 0.488209 0.596061 O\n0.000047 0.361254 0.446117 O\n0.999992 0.861217 0.946083 O\n0.500067 0.847611 0.296289 O\n0.500058 0.347629 0.796316 O\n0.499998 0.020921 0.428402 O\n0.499974 0.520936 0.928413 O\n0.499657 0.132336 0.275493 O\n0.499669 0.632338 0.775500 O\n0.500342 0.346677 0.129385 O\n0.499999 0.846699 0.629437 O\n0.500211 0.521060 0.262194 O\n0.499962 0.021242 0.762223 O\n0.497967 0.633017 0.108302 O\n0.502122 0.133063 0.608341 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.210473409789692,
"density_atomic": 0.09540141117415198,
"volume": 377.3529086931769,
"volume_molar": 6.31242314540483,
"formula_full": "Li6 Fe6 B6 O18",
"formula_reduced": "LiFeBO3",
"formula_anonymous": "ABCD3",
"energy": -273.65547115,
"energy_per_atom": -7.601540865277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.75347115,
"band_gap": 2.6311,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.88e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.763000Z",
"spacegroup": 174
},
{
"id": "mp-756047",
"created_at": "2022-09-04T14:48:22.226080Z",
"structure_string": "Fe6 O8 F4\n1.0\n4.662265 0.000000 0.000000\n0.041815 5.556330 0.000000\n0.058516 0.651284 7.703604\nFe O F\n6 8 4\ndirect\n0.541815 0.840447 0.657061 Fe\n0.500000 0.500000 0.000000 Fe\n0.458185 0.159553 0.342939 Fe\n0.004581 0.326855 0.686605 Fe\n0.995419 0.673145 0.313395 Fe\n0.000000 0.000000 0.000000 Fe\n0.804354 0.035246 0.784931 O\n0.800442 0.716468 0.090445 O\n0.694021 0.536051 0.765039 O\n0.695526 0.874007 0.427338 O\n0.304474 0.125993 0.572662 O\n0.305979 0.463949 0.234961 O\n0.195646 0.964754 0.215069 O\n0.199558 0.283532 0.909555 O\n0.807928 0.370056 0.435897 F\n0.704560 0.211070 0.113326 F\n0.295440 0.788930 0.886674 F\n0.192072 0.629944 0.564103 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.485453014304878,
"density_atomic": 0.09019730653946392,
"volume": 199.56250015209136,
"volume_molar": 6.676630368518975,
"formula_full": "Fe6 O8 F4",
"formula_reduced": "Fe3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -129.86272761,
"energy_per_atom": -7.2145959783333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.98272761,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0034173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.567000Z",
"spacegroup": 2
}
]
}