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{
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"results": [
{
"id": "mp-1519270",
"created_at": "2022-09-04T14:41:14.387358Z",
"structure_string": "Ba2 Ce1 Cr1 O6\n1.0\n-0.000000 -4.216354 -4.216354\n4.216354 -0.000000 -4.216354\n4.216354 -4.216354 -0.000000\nBa Ce Cr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Cr\n0.734399 0.265601 0.265601 O\n0.265601 0.734399 0.734399 O\n0.734399 0.265601 0.734399 O\n0.265601 0.734399 0.265601 O\n0.734399 0.734399 0.265601 O\n0.265601 0.265601 0.734399 O\n",
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{
"id": "mp-1211753",
"created_at": "2022-09-04T14:41:14.397440Z",
"structure_string": "Mn4 S8 O48\n1.0\n5.690130 0.000000 0.000000\n0.000000 9.414761 0.000000\n0.000000 0.000000 16.262585\nMn S O\n4 8 48\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.210214 0.259137 0.091996 S\n0.789786 0.740863 0.908004 S\n0.710214 0.240863 0.908004 S\n0.789786 0.740863 0.591996 S\n0.289786 0.759137 0.091996 S\n0.210214 0.259137 0.408004 S\n0.289786 0.759137 0.408004 S\n0.710214 0.240863 0.591996 S\n0.597512 0.591797 0.250000 O\n0.402488 0.408203 0.750000 O\n0.097512 0.908203 0.750000 O\n0.902488 0.091797 0.250000 O\n0.556768 0.363063 0.250000 O\n0.443232 0.636937 0.750000 O\n0.056768 0.136937 0.750000 O\n0.943232 0.863063 0.250000 O\n0.416507 0.212770 0.137387 O\n0.583493 0.787230 0.862613 O\n0.916507 0.287230 0.862613 O\n0.583493 0.787230 0.637387 O\n0.083493 0.712770 0.137387 O\n0.416507 0.212770 0.362613 O\n0.083493 0.712770 0.362613 O\n0.916507 0.287230 0.637387 O\n0.845693 0.032793 0.093899 O\n0.154307 0.967207 0.906101 O\n0.345693 0.467207 0.906101 O\n0.154307 0.967207 0.593899 O\n0.654307 0.532793 0.093899 O\n0.845693 0.032793 0.406101 O\n0.654307 0.532793 0.406101 O\n0.345693 0.467207 0.593899 O\n0.179876 0.174876 0.012060 O\n0.820124 0.825124 0.987940 O\n0.679876 0.325124 0.987940 O\n0.820124 0.825124 0.512060 O\n0.320124 0.674876 0.012060 O\n0.179876 0.174876 0.487940 O\n0.320124 0.674876 0.487940 O\n0.679876 0.325124 0.512060 O\n0.987208 0.250143 0.139339 O\n0.012792 0.749857 0.860661 O\n0.487208 0.249857 0.860661 O\n0.012792 0.749857 0.639339 O\n0.512792 0.750143 0.139339 O\n0.987208 0.250143 0.360661 O\n0.512792 0.750143 0.360661 O\n0.487208 0.249857 0.639339 O\n0.232478 0.411612 0.063100 O\n0.767522 0.588388 0.936900 O\n0.732478 0.088388 0.936900 O\n0.767522 0.588388 0.563100 O\n0.267522 0.911612 0.063100 O\n0.232478 0.411612 0.436900 O\n0.267522 0.911612 0.436900 O\n0.732478 0.088388 0.563100 O\n",
"nsites": 60,
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"elements": [
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"S",
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],
"chemical_system": "Mn-O-S",
"density": 2.3715559139145213,
"density_atomic": 0.06887001579420511,
"volume": 871.206421373415,
"volume_molar": 8.744212834210964,
"formula_full": "Mn4 S8 O48",
"formula_reduced": "Mn(SO6)2",
"formula_anonymous": "AB2C12",
"energy": -355.92360315,
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"updated_at": "2021-11-28T01:35:14.405000Z",
"spacegroup": 62
},
{
"id": "mp-780203",
"created_at": "2022-09-04T14:41:07.575445Z",
"structure_string": "Li18 Fe4 O16\n1.0\n5.538512 0.000000 0.000000\n-0.061449 6.773877 0.000000\n-2.170762 -0.151218 10.651052\nLi Fe O\n18 4 16\ndirect\n0.119607 0.834386 0.711470 Li\n0.043365 0.747167 0.337933 Li\n0.090473 0.465910 0.198200 Li\n0.288386 0.042011 0.930739 Li\n0.211519 0.523338 0.569920 Li\n0.302954 0.479011 0.941908 Li\n0.397841 0.296474 0.784122 Li\n0.514040 0.748030 0.842270 Li\n0.541876 0.024627 0.686950 Li\n0.460525 0.237713 0.179777 Li\n0.577208 0.746765 0.229281 Li\n0.813403 0.015971 0.444219 Li\n0.800507 0.457302 0.428437 Li\n0.685794 0.521542 0.072491 Li\n0.905080 0.545059 0.802978 Li\n0.715070 0.971282 0.078056 Li\n0.978347 0.236416 0.665045 Li\n0.900532 0.208324 0.283036 Li\n0.818053 0.246605 0.934304 Fe\n0.170318 0.761044 0.064561 Fe\n0.325930 0.223226 0.438808 Fe\n0.679289 0.733221 0.568061 Fe\n0.093624 0.275189 0.854167 O\n0.156257 0.746943 0.886638 O\n0.116264 0.022736 0.380399 O\n0.122305 0.446308 0.379165 O\n0.322492 0.242631 0.609647 O\n0.423731 0.742752 0.650390 O\n0.365184 0.530257 0.122092 O\n0.392561 0.968310 0.114397 O\n0.589879 0.042131 0.869670 O\n0.627973 0.481155 0.888345 O\n0.605004 0.227351 0.365820 O\n0.713995 0.736129 0.405715 O\n0.830220 0.973220 0.620027 O\n0.881343 0.522285 0.619990 O\n0.842828 0.256655 0.111194 O\n0.900293 0.733422 0.148829 O\n",
"nsites": 38,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 2.5112203153404757,
"density_atomic": 0.09509565720019239,
"volume": 399.5976379868073,
"volume_molar": 6.332719008737044,
"formula_full": "Li18 Fe4 O16",
"formula_reduced": "Li9(FeO4)2",
"formula_anonymous": "A2B8C9",
"energy": -220.45747622,
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"updated_at": "2021-11-28T01:35:17.316000Z",
"spacegroup": 1
},
{
"id": "mp-1174646",
"created_at": "2022-09-04T14:41:08.429859Z",
"structure_string": "Li5 Mn3 O8\n1.0\n5.926371 0.000000 0.000000\n0.000000 4.998215 0.000000\n0.000000 1.631531 4.822489\nLi Mn O\n5 3 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.737467 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.262533 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.257388 0.000000 0.000000 Mn\n0.742612 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.230117 0.745041 0.784085 O\n0.500000 0.225695 0.760895 O\n0.769883 0.745041 0.784085 O\n0.000000 0.251227 0.775613 O\n0.769883 0.254959 0.215915 O\n0.000000 0.748773 0.224387 O\n0.230117 0.254959 0.215915 O\n0.500000 0.774305 0.239105 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8071886419160537,
"density_atomic": 0.11200694911587274,
"volume": 142.848279738856,
"volume_molar": 5.376577799445293,
"formula_full": "Li5 Mn3 O8",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -110.80203273,
"energy_per_atom": -6.925127045625,
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"updated_at": "2021-11-28T01:35:08.244000Z",
"spacegroup": 10
},
{
"id": "mp-1190789",
"created_at": "2022-09-04T14:41:14.366331Z",
"structure_string": "Gd6 Mg2 Al2 S14\n1.0\n4.887382 -8.465194 0.000000\n4.887382 8.465194 0.000000\n0.000000 0.000000 6.183274\nGd Mg Al S\n6 2 2 14\ndirect\n0.619848 0.845191 0.267150 Gd\n0.154809 0.774657 0.267150 Gd\n0.225343 0.380152 0.267150 Gd\n0.380152 0.154809 0.767150 Gd\n0.845191 0.225343 0.767150 Gd\n0.774657 0.619848 0.767150 Gd\n0.000000 0.000000 0.449562 Mg\n0.000000 0.000000 0.949562 Mg\n0.333333 0.666667 0.846083 Al\n0.666667 0.333333 0.346083 Al\n0.756727 0.894825 0.687528 S\n0.105175 0.861902 0.687528 S\n0.138098 0.243273 0.687528 S\n0.243273 0.105175 0.187528 S\n0.894825 0.138098 0.187528 S\n0.861902 0.756727 0.187528 S\n0.477192 0.569851 0.998017 S\n0.430149 0.907341 0.998017 S\n0.092659 0.522808 0.998017 S\n0.522808 0.430149 0.498017 S\n0.569851 0.092659 0.498017 S\n0.907341 0.477192 0.498017 S\n0.333333 0.666667 0.482293 S\n0.666667 0.333333 0.982293 S\n",
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"elements": [
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],
"chemical_system": "Al-Gd-Mg-S",
"density": 4.852032331016476,
"density_atomic": 0.04690828484979424,
"volume": 511.6366986525041,
"volume_molar": 12.838117571946176,
"formula_full": "Gd6 Mg2 Al2 S14",
"formula_reduced": "Gd3MgAlS7",
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"spacegroup": 173
},
{
"id": "mp-1174194",
"created_at": "2022-09-04T14:41:07.592425Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.456460 4.935318 0.000000\n-1.456460 4.935318 0.000000\n0.000000 2.830698 12.657007\nLi Mn Co O\n6 2 2 10\ndirect\n0.698868 0.698868 0.103648 Li\n0.093762 0.093762 0.321055 Li\n0.494102 0.494102 0.502842 Li\n0.895221 0.895221 0.690676 Li\n0.308598 0.308598 0.889079 Li\n0.802130 0.802130 0.403163 Li\n0.999507 0.999507 0.999102 Mn\n0.401547 0.401547 0.206859 Mn\n0.204004 0.204004 0.580898 Co\n0.603450 0.603450 0.785897 Co\n0.035749 0.035749 0.144617 O\n0.452374 0.452374 0.331319 O\n0.841135 0.841135 0.552819 O\n0.240685 0.240685 0.757263 O\n0.630834 0.630834 0.959156 O\n0.366461 0.366461 0.050281 O\n0.772151 0.772151 0.239710 O\n0.147076 0.147076 0.458474 O\n0.553041 0.553041 0.659244 O\n0.959305 0.959305 0.863897 O\n",
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"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.66880403000002,
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{
"id": "mp-1046114",
"created_at": "2022-09-04T14:41:11.242055Z",
"structure_string": "Sr2 Ti2 Zn2 P4 O16\n1.0\n5.570714 0.000000 0.000000\n-0.838838 6.901648 0.000000\n-2.492571 -3.323728 8.590771\nSr Ti Zn P O\n2 2 2 4 16\ndirect\n0.799738 0.253311 0.048074 Sr\n0.200262 0.746689 0.951926 Sr\n0.933253 0.689009 0.556104 Ti\n0.066747 0.310991 0.443896 Ti\n0.644408 0.260137 0.643726 Zn\n0.355592 0.739863 0.356274 Zn\n0.844958 0.812719 0.233512 P\n0.155042 0.187281 0.766488 P\n0.448253 0.276209 0.296816 P\n0.551747 0.723791 0.703184 P\n0.089482 0.339849 0.899991 O\n0.558084 0.743488 0.216967 O\n0.099237 0.961874 0.761661 O\n0.750138 0.578870 0.703169 O\n0.441916 0.256512 0.783033 O\n0.584740 0.818407 0.577101 O\n0.415260 0.181593 0.422899 O\n0.609291 0.878909 0.866407 O\n0.900763 0.038126 0.238339 O\n0.390709 0.121091 0.133593 O\n0.910518 0.660151 0.100009 O\n0.028217 0.802981 0.388648 O\n0.971783 0.197019 0.611352 O\n0.725160 0.411573 0.354906 O\n0.249862 0.421130 0.296831 O\n0.274840 0.588427 0.645094 O\n",
"nsites": 26,
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"P",
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],
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"volume": 330.2902930236148,
"volume_molar": 7.6502101394225175,
"formula_full": "Sr2 Ti2 Zn2 P4 O16",
"formula_reduced": "SrTiZn(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -194.61259704,
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"updated_at": "2021-11-28T01:35:15.791000Z",
"spacegroup": 2
},
{
"id": "mp-1235585",
"created_at": "2022-09-04T14:41:11.278386Z",
"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.635795 4.800024 3.097189\n0.171901 5.024253 -3.161171\n-4.817601 -0.163877 -3.134981\nLi Mn O F\n1 6 5 7\ndirect\n0.328976 0.182646 0.680979 Li\n0.833569 0.674913 0.658548 Mn\n0.677938 0.335421 0.335483 Mn\n0.331247 0.695581 0.644406 Mn\n0.154228 0.321191 0.298455 Mn\n0.514089 0.975164 0.070492 Mn\n0.982127 0.996804 0.004916 Mn\n0.629560 0.573813 0.546820 O\n0.957323 0.209452 0.234158 O\n0.700081 0.104465 0.125336 O\n0.033207 0.789538 0.762859 O\n0.332930 0.994148 0.389787 O\n0.621079 0.034188 0.681357 F\n0.327167 0.372380 0.922817 F\n0.290159 0.911757 0.936653 F\n0.373244 0.433701 0.402568 F\n0.671145 0.627677 0.017658 F\n0.034158 0.308080 0.694795 F\n0.004069 0.677833 0.300247 F\n",
"nsites": 19,
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"elements": [
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"F"
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"chemical_system": "F-Li-Mn-O",
"density": 4.0380986741337175,
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"volume": 225.98697402433862,
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"formula_full": "Li1 Mn6 O5 F7",
"formula_reduced": "LiMn6O5F7",
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"updated_at": "2021-11-28T01:35:16.454000Z",
"spacegroup": 1
},
{
"id": "mp-1022715",
"created_at": "2022-09-04T14:41:14.383796Z",
"structure_string": "Ce1 Mg6 Zn1\n1.0\n6.665630 0.008649 0.000000\n-3.325325 5.776928 0.000000\n0.000000 0.000000 5.059594\nCe Mg Zn\n1 6 1\ndirect\n0.325746 0.174254 0.750000 Ce\n0.162242 0.820489 0.250000 Mg\n0.679511 0.337758 0.250000 Mg\n0.667823 0.832177 0.250000 Mg\n0.319774 0.660640 0.750000 Mg\n0.839360 0.180226 0.750000 Mg\n0.837150 0.662850 0.750000 Mg\n0.168395 0.331605 0.250000 Zn\n",
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],
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"density": 2.992382843266913,
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"formula_full": "Ce1 Mg6 Zn1",
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{
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}