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{
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{
"id": "mp-753452",
"created_at": "2022-09-04T14:39:33.647309Z",
"structure_string": "Li24 Mn4 O12 F12\n1.0\n-3.953483 2.231991 2.473282\n-7.879852 -4.706907 -4.668892\n3.715582 -6.885201 7.209961\nLi Mn O F\n24 4 12 12\ndirect\n0.628846 0.784137 0.656916 Li\n0.629245 0.284278 0.656870 Li\n0.543095 0.510366 0.132443 Li\n0.542919 0.010350 0.132257 Li\n0.691404 0.784975 0.955482 Li\n0.691632 0.284979 0.955510 Li\n0.696902 0.534389 0.466458 Li\n0.697062 0.034219 0.466389 Li\n0.925122 0.505721 0.711526 Li\n0.924813 0.005759 0.711407 Li\n0.911294 0.238854 0.219547 Li\n0.911249 0.738841 0.219516 Li\n0.098392 0.762859 0.790700 Li\n0.098735 0.262829 0.790682 Li\n0.084450 0.494713 0.297956 Li\n0.084243 0.994756 0.297830 Li\n0.236626 0.491127 0.540888 Li\n0.237082 0.991010 0.540867 Li\n0.285730 0.223199 0.042576 Li\n0.285613 0.723242 0.042592 Li\n0.441280 0.473917 0.861142 Li\n0.440932 0.973871 0.861133 Li\n0.373152 0.204612 0.333759 Li\n0.373059 0.704704 0.333921 Li\n0.031544 0.743025 0.499717 Mn\n0.018098 0.991371 0.998047 Mn\n0.031903 0.242871 0.499818 Mn\n0.018323 0.491357 0.998076 Mn\n0.799353 0.891755 0.841437 O\n0.800097 0.392003 0.841376 O\n0.940365 0.644364 0.611076 O\n0.940376 0.144329 0.611050 O\n0.325390 0.614659 0.458304 O\n0.325421 0.114621 0.458247 O\n0.336462 0.872419 0.972455 O\n0.336608 0.372406 0.972450 O\n0.078480 0.351765 0.389467 O\n0.078145 0.851798 0.389454 O\n0.197714 0.110180 0.152445 O\n0.197851 0.610211 0.152523 O\n0.740706 0.624939 0.309749 F\n0.740145 0.125160 0.308973 F\n0.879192 0.381247 0.124355 F\n0.879194 0.881232 0.124355 F\n0.706967 0.387567 0.550454 F\n0.705702 0.887622 0.550464 F\n0.659003 0.125357 0.024799 F\n0.659305 0.625372 0.024939 F\n0.108000 0.618069 0.876287 F\n0.107688 0.118146 0.876328 F\n0.262749 0.384240 0.682425 F\n0.262341 0.884209 0.682564 F\n",
"nsites": 52,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.5416558010345605,
"density_atomic": 0.09871179166763437,
"volume": 526.7861024657074,
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"formula_full": "Li24 Mn4 O12 F12",
"formula_reduced": "Li6Mn(OF)3",
"formula_anonymous": "AB3C3D6",
"energy": -295.46975039,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.295000Z",
"spacegroup": 1
},
{
"id": "mp-753453",
"created_at": "2022-09-04T14:48:15.988553Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n7.418748 2.567263 0.000000\n-7.418748 2.567263 0.000000\n0.000000 1.743266 4.846568\nLi Ti Co O\n4 2 4 10\ndirect\n0.099728 0.900272 0.000000 Li\n0.499931 0.500069 0.000000 Li\n0.599624 0.400376 0.500000 Li\n0.795973 0.204027 0.500000 Li\n0.690768 0.309232 0.000000 Ti\n0.996424 0.003576 0.500000 Ti\n0.301083 0.698917 0.000000 Co\n0.199324 0.800676 0.500000 Co\n0.399830 0.600170 0.500000 Co\n0.903076 0.096924 0.000000 Co\n0.146971 0.332802 0.257307 O\n0.039103 0.446848 0.759386 O\n0.355126 0.152432 0.247147 O\n0.553152 0.960897 0.240614 O\n0.667198 0.853029 0.742693 O\n0.234419 0.235506 0.729257 O\n0.465578 0.064351 0.770192 O\n0.764494 0.765581 0.270743 O\n0.935649 0.534422 0.229808 O\n0.847568 0.644874 0.752853 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.670240238444527,
"density_atomic": 0.10833398247536741,
"volume": 184.6142783918013,
"volume_molar": 5.558865853906269,
"formula_full": "Li4 Ti2 Co4 O10",
"formula_reduced": "Li2TiCo2O5",
"formula_anonymous": "AB2C2D5",
"energy": -145.56788169,
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"updated_at": "2021-11-28T01:38:51.119000Z",
"spacegroup": 5
},
{
"id": "mp-753454",
"created_at": "2022-09-04T14:48:01.600795Z",
"structure_string": "Zn1 Ni9 O10\n1.0\n5.194949 0.000000 0.000000\n1.732343 5.742888 0.000000\n1.734218 1.041874 6.396140\nZn Ni O\n1 9 10\ndirect\n0.000000 0.500000 0.000000 Zn\n0.399948 0.099431 0.200846 Ni\n0.401347 0.599993 0.200142 Ni\n0.800028 0.199184 0.401893 Ni\n0.200982 0.299566 0.598902 Ni\n0.799018 0.700434 0.401098 Ni\n0.199972 0.800816 0.598107 Ni\n0.598653 0.400007 0.799858 Ni\n0.600052 0.900569 0.799154 Ni\n0.000000 0.000000 0.000000 Ni\n0.695934 0.298061 0.100065 O\n0.100535 0.398737 0.304039 O\n0.697244 0.803424 0.100927 O\n0.099062 0.900540 0.299785 O\n0.900938 0.099460 0.700215 O\n0.500000 0.500000 0.500000 O\n0.302756 0.196576 0.899073 O\n0.899465 0.601263 0.695961 O\n0.500000 0.000000 0.500000 O\n0.304066 0.701939 0.899935 O\n",
"nsites": 20,
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"elements": [
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"density": 6.558212986883616,
"density_atomic": 0.10480943977954997,
"volume": 190.82250646570412,
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"formula_full": "Zn1 Ni9 O10",
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"formula_anonymous": "AB9C10",
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"spacegroup": 2
},
{
"id": "mp-753455",
"created_at": "2022-09-04T14:48:17.282339Z",
"structure_string": "Bi4 O4 F12\n1.0\n14.828852 0.000000 0.000000\n0.000000 4.167796 0.000000\n0.000000 0.664449 6.410803\nBi O F\n4 4 12\ndirect\n0.183334 0.018674 0.681166 Bi\n0.316666 0.018674 0.181166 Bi\n0.683334 0.981326 0.818834 Bi\n0.816666 0.981326 0.318834 Bi\n0.511357 0.880416 0.558907 O\n0.988643 0.880416 0.058907 O\n0.011357 0.119584 0.941093 O\n0.488643 0.119584 0.441093 O\n0.810673 0.805216 0.662760 F\n0.689327 0.805216 0.162760 F\n0.289994 0.762052 0.529898 F\n0.111241 0.556434 0.668734 F\n0.210006 0.762052 0.029898 F\n0.388759 0.556434 0.168734 F\n0.611241 0.443566 0.831266 F\n0.789994 0.237948 0.970102 F\n0.888759 0.443566 0.331266 F\n0.710006 0.237948 0.470102 F\n0.310673 0.194784 0.837240 F\n0.189327 0.194784 0.337240 F\n",
"nsites": 20,
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"elements": [
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"density": 4.727083710880998,
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"formula_full": "Bi4 O4 F12",
"formula_reduced": "BiOF3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:38:45.755000Z",
"spacegroup": 14
},
{
"id": "mp-753456",
"created_at": "2022-09-04T14:39:26.757855Z",
"structure_string": "Ce4 Th1 O9\n1.0\n-4.375490 4.375490 2.803681\n4.375490 -4.375490 2.803681\n4.375490 4.375490 -2.803681\nCe Th O\n4 1 9\ndirect\n0.615241 0.936119 0.100687 Ce\n0.063881 0.164568 0.679122 Ce\n0.835432 0.514554 0.899313 Ce\n0.485446 0.384759 0.320878 Ce\n0.250000 0.750000 0.500000 Th\n0.500000 0.500000 0.000000 O\n0.185248 0.584677 0.782256 O\n0.597009 0.814752 0.399429 O\n0.909966 0.730569 0.631288 O\n0.099281 0.278678 0.368712 O\n0.415323 0.197580 0.600571 O\n0.721322 0.090034 0.820603 O\n0.269431 0.900719 0.179397 O\n0.802420 0.402991 0.217744 O\n",
"nsites": 14,
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"elements": [
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"Th",
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],
"chemical_system": "Ce-O-Th",
"density": 7.242914344162408,
"density_atomic": 0.06520577402971144,
"volume": 214.70491238430523,
"volume_molar": 9.235594316012525,
"formula_full": "Ce4 Th1 O9",
"formula_reduced": "Ce4ThO9",
"formula_anonymous": "AB4C9",
"energy": -131.70803284,
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"updated_at": "2021-11-28T01:34:23.708000Z",
"spacegroup": 82
},
{
"id": "mp-753457",
"created_at": "2022-09-04T14:41:21.186055Z",
"structure_string": "Li4 Mn3 O1 F11\n1.0\n5.780169 0.000000 0.000000\n-0.807074 6.065084 0.000000\n-0.910250 -1.050054 6.003478\nLi Mn O F\n4 3 1 11\ndirect\n0.990261 0.996964 0.021998 Li\n0.122043 0.602236 0.326375 Li\n0.293238 0.094005 0.607253 Li\n0.418320 0.727921 0.862967 Li\n0.595759 0.363161 0.151178 Mn\n0.712941 0.865370 0.405697 Mn\n0.896779 0.418052 0.682871 Mn\n0.775771 0.571608 0.406491 O\n0.903375 0.297072 0.111779 F\n0.688109 0.845118 0.076891 F\n0.352290 0.542677 0.147111 F\n0.899423 0.102242 0.712339 F\n0.593564 0.151929 0.396924 F\n0.460245 0.817294 0.579858 F\n0.064764 0.925159 0.352106 F\n0.625100 0.449338 0.804331 F\n0.170996 0.391219 0.562330 F\n0.374848 0.128902 0.952623 F\n0.062172 0.709732 0.838877 F\n",
"nsites": 19,
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"volume": 210.46519209336176,
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"formula_full": "Li4 Mn3 O1 F11",
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"spacegroup": 1
},
{
"id": "mp-753458",
"created_at": "2022-09-04T14:40:53.511445Z",
"structure_string": "Ti1 Cr7 O12\n1.0\n5.088200 0.000000 0.000000\n-0.000257 5.466958 0.000000\n-0.006294 -0.738867 7.438972\nTi Cr O\n1 7 12\ndirect\n0.000396 0.704912 0.146631 Ti\n0.500846 0.802223 0.847851 Cr\n0.999270 0.299502 0.849314 Cr\n0.999861 0.698561 0.649904 Cr\n0.499845 0.200053 0.650237 Cr\n0.500894 0.799320 0.351355 Cr\n0.999251 0.301438 0.350353 Cr\n0.500078 0.200016 0.150659 Cr\n0.699325 0.500185 0.750116 O\n0.149492 0.652203 0.905522 O\n0.349257 0.850735 0.598688 O\n0.349012 0.150077 0.899649 O\n0.849527 0.650315 0.399482 O\n0.801569 0.000694 0.749301 O\n0.150682 0.350130 0.600167 O\n0.657103 0.843610 0.099617 O\n0.649690 0.149951 0.400608 O\n0.853271 0.350023 0.100233 O\n0.297465 0.502188 0.251272 O\n0.193167 0.993864 0.249042 O\n",
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"formula_full": "Ti1 Cr7 O12",
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"updated_at": "2021-11-28T01:35:24.234000Z",
"spacegroup": 1
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{
"id": "mp-753459",
"created_at": "2022-09-04T14:43:05.605069Z",
"structure_string": "Nb3 O7 F1\n1.0\n3.276975 -5.434928 0.000000\n3.276975 5.434928 0.000000\n0.000000 0.000000 3.910924\nNb O F\n3 7 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.698816 0.301184 0.000000 Nb\n0.301184 0.698816 0.000000 Nb\n0.337967 0.045831 0.000000 O\n0.045831 0.337967 0.000000 O\n0.000000 0.000000 0.500000 O\n0.689152 0.310848 0.500000 O\n0.310848 0.689152 0.500000 O\n0.662033 0.954169 0.000000 O\n0.954169 0.662033 0.000000 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 11,
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"elements": [
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"O",
"F"
],
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"density": 4.883744217035728,
"density_atomic": 0.0789616817953995,
"volume": 139.30807639713782,
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"formula_full": "Nb3 O7 F1",
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"formula_anonymous": "AB3C7",
"energy": -100.45980163999998,
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"updated_at": "2021-11-28T01:36:02.297000Z",
"spacegroup": 65
},
{
"id": "mp-753460",
"created_at": "2022-09-04T14:41:51.729006Z",
"structure_string": "Ba2 Ca4 I12\n1.0\n8.588537 0.000000 0.000000\n0.000000 8.198895 0.000000\n0.000000 7.985711 11.858462\nBa Ca I\n2 4 12\ndirect\n0.329818 0.058438 0.477319 Ba\n0.670182 0.058438 0.977319 Ba\n0.735661 0.266167 0.250305 Ca\n0.775328 0.767885 0.749087 Ca\n0.264339 0.266167 0.750305 Ca\n0.224672 0.767885 0.249087 Ca\n0.586348 0.137585 0.701006 I\n0.288997 0.899941 0.000934 I\n0.530740 0.509546 0.314213 I\n0.792620 0.632607 0.003801 I\n0.032373 0.390043 0.322933 I\n0.096647 0.990416 0.695565 I\n0.413652 0.137585 0.201006 I\n0.711003 0.899941 0.500934 I\n0.469260 0.509546 0.814213 I\n0.207380 0.632607 0.503801 I\n0.967627 0.390043 0.822933 I\n0.903353 0.990416 0.195565 I\n",
"nsites": 18,
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},
{
"id": "mp-753461",
"created_at": "2022-09-04T14:46:09.401126Z",
"structure_string": "Li4 Mn3 O1 F11\n1.0\n5.770844 0.000000 0.000000\n-1.052412 5.960238 0.000000\n-1.001741 -1.665803 6.147285\nLi Mn O F\n4 3 1 11\ndirect\n0.151969 0.589531 0.330502 Li\n0.383205 0.663431 0.857871 Li\n0.609342 0.331066 0.137173 Li\n0.858651 0.406530 0.679147 Li\n0.724372 0.862288 0.376531 Mn\n0.001956 0.001607 0.011115 Mn\n0.293752 0.135198 0.582460 Mn\n0.051004 0.969614 0.333495 O\n0.046485 0.695700 0.903610 F\n0.404393 0.853321 0.591190 F\n0.681216 0.878994 0.010861 F\n0.181045 0.415115 0.580936 F\n0.434226 0.618503 0.197524 F\n0.562021 0.360311 0.793124 F\n0.825687 0.594625 0.426231 F\n0.314907 0.110866 0.990839 F\n0.602066 0.145750 0.385903 F\n0.952363 0.307472 0.110488 F\n0.921338 0.060077 0.700996 F\n",
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"elements": [
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"formula_full": "Li4 Mn3 O1 F11",
"formula_reduced": "Li4Mn3OF11",
"formula_anonymous": "AB3C4D11",
"energy": -115.13682413,
"energy_per_atom": -6.0598328489473685,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -104.36382413,
"band_gap": 0.5164000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.183000Z",
"spacegroup": 1
},
{
"id": "mp-753462",
"created_at": "2022-09-04T14:43:16.561182Z",
"structure_string": "Li4 Mn3 O3 F9\n1.0\n5.665710 0.000000 0.000000\n-0.711600 5.814313 0.000000\n-1.033888 -1.054987 6.093595\nLi Mn O F\n4 3 3 9\ndirect\n0.884643 0.680225 0.439066 Li\n0.682981 0.391540 0.859950 Li\n0.397553 0.856987 0.676842 Li\n0.137917 0.340313 0.599811 Li\n0.592613 0.150257 0.329277 Mn\n0.352019 0.618942 0.148394 Mn\n0.996557 0.000626 0.006111 Mn\n0.895619 0.098891 0.260515 O\n0.567047 0.401381 0.190028 O\n0.322252 0.950536 0.124728 O\n0.904131 0.690225 0.029483 F\n0.808123 0.381674 0.577062 F\n0.612848 0.842381 0.433093 F\n0.381842 0.178307 0.536673 F\n0.690963 0.041196 0.860498 F\n0.196628 0.591689 0.399602 F\n0.410684 0.588428 0.846007 F\n0.068192 0.893468 0.718986 F\n0.097391 0.302933 0.963875 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.4045364907075646,
"density_atomic": 0.09465144882685834,
"volume": 200.7364941106802,
"volume_molar": 6.362439069491723,
"formula_full": "Li4 Mn3 O3 F9",
"formula_reduced": "Li4Mn3(OF3)3",
"formula_anonymous": "A3B3C4D9",
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"energy_per_atom": -6.150545962105263,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -105.63737328,
"band_gap": 0.5235000000000001,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:06.896000Z",
"spacegroup": 1
},
{
"id": "mp-753463",
"created_at": "2022-09-04T14:42:52.214473Z",
"structure_string": "Li2 V4 O4 F6\n1.0\n1.979478 4.988914 0.000000\n-1.979478 4.988914 0.000000\n0.000000 0.026745 10.147156\nLi V O F\n2 4 4 6\ndirect\n0.868584 0.868584 0.054083 Li\n0.131416 0.131416 0.945917 Li\n0.862120 0.862120 0.445660 V\n0.810895 0.810895 0.744459 V\n0.189105 0.189105 0.255541 V\n0.137880 0.137880 0.554340 V\n0.958080 0.958080 0.619633 O\n0.305943 0.305943 0.421926 O\n0.694057 0.694057 0.578074 O\n0.041920 0.041920 0.380367 O\n0.950856 0.950856 0.880093 F\n0.308139 0.308139 0.096415 F\n0.737661 0.737661 0.260636 F\n0.262339 0.262339 0.739364 F\n0.691861 0.691861 0.903585 F\n0.049144 0.049144 0.119907 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.2780373014350137,
"density_atomic": 0.0798341954507026,
"volume": 200.41537225586444,
"volume_molar": 7.54330988870384,
"formula_full": "Li2 V4 O4 F6",
"formula_reduced": "LiV2O2F3",
"formula_anonymous": "AB2C2D3",
"energy": -117.46831211,
"energy_per_atom": -7.341769506875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -105.14831211,
"band_gap": 1.3618,
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"is_magnetic": true,
"total_magnetization": 7.9994417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.901000Z",
"spacegroup": 12
}
]
}