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{
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{
"id": "mp-1175092",
"created_at": "2022-09-04T14:48:01.479352Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.454694 2.612150 0.000000\n-1.454694 2.612150 0.000000\n0.000000 0.712938 29.786756\nLi Mn Co O\n7 2 3 12\ndirect\n0.320736 0.320736 0.910989 Li\n0.010524 0.010524 0.749278 Li\n0.670088 0.670088 0.584221 Li\n0.334539 0.334539 0.419294 Li\n0.996656 0.996656 0.247926 Li\n0.668936 0.668936 0.087866 Li\n0.669005 0.669005 0.833021 Li\n0.998151 0.998151 0.001806 Mn\n0.666850 0.666850 0.333505 Mn\n0.334613 0.334613 0.665042 Co\n0.001394 0.001394 0.500919 Co\n0.333412 0.333412 0.166712 Co\n0.650917 0.650917 0.966544 O\n0.332531 0.332531 0.789356 O\n0.009313 0.009313 0.627251 O\n0.668629 0.668629 0.463035 O\n0.307036 0.307036 0.295254 O\n0.003316 0.003316 0.128237 O\n0.998097 0.998097 0.876211 O\n0.652131 0.652131 0.700690 O\n0.335287 0.335287 0.537460 O\n0.026745 0.026745 0.371761 O\n0.659806 0.659806 0.204495 O\n0.351287 0.351287 0.039126 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -154.25451699,
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"spacegroup": 8
},
{
"id": "mp-1208601",
"created_at": "2022-09-04T14:48:01.494258Z",
"structure_string": "Tb4 Cr8 O8\n1.0\n-4.387219 4.387219 -4.913904\n4.387219 -4.387219 -4.913904\n-4.387219 -4.387219 4.913904\nTb Cr O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Tb\n0.875000 0.625000 0.750000 Tb\n0.375000 0.125000 0.250000 Tb\n0.875000 0.125000 0.750000 Tb\n0.512664 0.208780 0.696116 Cr\n0.512664 0.816548 0.303884 Cr\n0.566548 0.762664 0.803884 Cr\n0.237336 0.433452 0.196116 Cr\n0.237336 0.041220 0.803884 Cr\n0.958780 0.762664 0.196116 Cr\n0.183452 0.487336 0.696116 Cr\n0.791220 0.487336 0.303884 Cr\n0.670289 0.511347 0.841058 O\n0.670289 0.829231 0.158942 O\n0.579231 0.920289 0.658942 O\n0.079711 0.420769 0.341058 O\n0.079711 0.738653 0.658942 O\n0.261346 0.920289 0.341058 O\n0.170769 0.329711 0.841058 O\n0.488654 0.329711 0.158942 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cr-O-Tb",
"density": 5.177768775583201,
"density_atomic": 0.052864570580896,
"volume": 378.32521441548465,
"volume_molar": 11.39163847133615,
"formula_full": "Tb4 Cr8 O8",
"formula_reduced": "TbCr2O2",
"formula_anonymous": "AB2C2",
"energy": -156.88641336,
"energy_per_atom": -7.844320668,
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"updated_at": "2021-11-28T01:38:18.751000Z",
"spacegroup": 141
},
{
"id": "mp-1208765",
"created_at": "2022-09-04T14:48:01.497999Z",
"structure_string": "Sr4 Tm2 Ga2 Cu4 O14\n1.0\n-2.692600 2.747069 11.568168\n2.692600 -2.747069 11.568168\n2.692600 2.747069 -11.568168\nSr Tm Ga Cu O\n4 2 2 4 14\ndirect\n0.634793 0.658762 0.992297 Sr\n0.365207 0.357504 0.023969 Sr\n0.166466 0.158762 0.023969 Sr\n0.833534 0.857504 0.992297 Sr\n0.000000 0.006925 0.006925 Tm\n0.500000 0.506925 0.006925 Tm\n0.182119 0.800344 0.482463 Ga\n0.817881 0.300344 0.618225 Ga\n0.571246 0.077587 0.507867 Cu\n0.428754 0.936622 0.506341 Cu\n0.069720 0.577587 0.506341 Cu\n0.930280 0.436622 0.507867 Cu\n0.134575 0.154259 0.788834 O\n0.865425 0.654259 0.019684 O\n0.631287 0.163301 0.442415 O\n0.368713 0.811128 0.532013 O\n0.220885 0.663301 0.532013 O\n0.779115 0.311128 0.442415 O\n0.310952 0.318274 0.509752 O\n0.689048 0.198800 0.007321 O\n0.308521 0.818274 0.007321 O\n0.691479 0.698800 0.509752 O\n0.811901 0.818857 0.505539 O\n0.188099 0.693638 0.006956 O\n0.813318 0.318857 0.006956 O\n0.186682 0.193638 0.505539 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Tm",
"Ga",
"Cu",
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],
"chemical_system": "Cu-Ga-O-Sr-Tm",
"density": 6.336016753135081,
"density_atomic": 0.075963918659892,
"volume": 342.2677563068857,
"volume_molar": 7.927633100344012,
"formula_full": "Sr4 Tm2 Ga2 Cu4 O14",
"formula_reduced": "Sr2TmGaCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -172.56908741,
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"energy_uncorrected": -162.95108741,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:25.199000Z",
"spacegroup": 46
},
{
"id": "mp-1186938",
"created_at": "2022-09-04T14:48:01.733808Z",
"structure_string": "Sc2 Cd1 Au1\n1.0\n0.000000 3.477967 3.477967\n3.477967 0.000000 3.477967\n3.477967 3.477967 0.000000\nSc Cd Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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"Au"
],
"chemical_system": "Au-Cd-Sc",
"density": 7.880077782611719,
"density_atomic": 0.04753939218519223,
"volume": 84.14074762289319,
"volume_molar": 12.667685645917455,
"formula_full": "Sc2 Cd1 Au1",
"formula_reduced": "Sc2CdAu",
"formula_anonymous": "ABC2",
"energy": -18.98379794,
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"energy_uncorrected": -18.98379794,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.389000Z",
"spacegroup": 225
},
{
"id": "mp-624355",
"created_at": "2022-09-04T14:48:01.468165Z",
"structure_string": "Ce28 Si22 Ni12\n1.0\n4.145322 0.000079 0.000124\n-2.072621 15.473640 -6.695619\n0.000589 -0.032578 20.968341\nCe Si Ni\n28 22 12\ndirect\n0.285961 0.577515 0.575477 Ce\n0.714368 0.427469 0.624895 Ce\n0.288313 0.575550 0.976517 Ce\n0.896105 0.789674 0.221352 Ce\n0.891694 0.783793 0.038106 Ce\n0.504992 0.007526 0.680974 Ce\n0.291898 0.581954 0.176122 Ce\n0.107089 0.216589 0.962027 Ce\n0.385081 0.768832 0.352589 Ce\n0.495918 0.991947 0.318588 Ce\n0.286337 0.577313 0.771864 Ce\n0.606890 0.216135 0.283767 Ce\n0.887204 0.771919 0.851022 Ce\n0.606796 0.219385 0.461821 Ce\n0.707395 0.422903 0.227876 Ce\n0.115084 0.228973 0.149767 Ce\n0.615823 0.231417 0.646866 Ce\n0.393251 0.783429 0.716261 Ce\n0.710115 0.417363 0.822983 Ce\n0.501218 0.000228 0.499704 Ce\n0.997847 0.992058 0.817342 Ce\n0.390031 0.780330 0.537340 Ce\n0.006040 0.008185 0.182610 Ce\n0.709828 0.425546 0.024039 Ce\n0.106171 0.210342 0.778121 Ce\n0.709203 0.421547 0.424042 Ce\n0.283996 0.572484 0.373583 Ce\n0.002198 0.000515 0.000337 Ce\n0.567780 0.134052 0.840791 Si\n0.184505 0.373017 0.507598 Si\n0.576382 0.152003 0.037219 Si\n0.809320 0.626038 0.491442 Si\n0.926524 0.850330 0.464805 Si\n0.073400 0.150118 0.534796 Si\n0.044610 0.088919 0.621966 Si\n0.546611 0.088348 0.123990 Si\n0.816347 0.637699 0.693865 Si\n0.425038 0.848607 0.963246 Si\n0.458471 0.912489 0.876577 Si\n0.808692 0.618152 0.890079 Si\n0.187444 0.373358 0.709232 Si\n0.186171 0.371117 0.909818 Si\n0.433986 0.866480 0.158705 Si\n0.955788 0.910958 0.377358 Si\n0.185660 0.381925 0.109811 Si\n0.935006 0.865659 0.657535 Si\n0.063632 0.133268 0.341939 Si\n0.816720 0.629458 0.090360 Si\n0.179074 0.362112 0.306160 Si\n0.813720 0.627489 0.289466 Si\n0.856492 0.710010 0.614204 Ni\n0.347968 0.695911 0.914686 Ni\n0.970149 0.937370 0.580808 Ni\n0.470234 0.935926 0.080032 Ni\n0.646976 0.304733 0.085852 Ni\n0.034147 0.062404 0.419010 Ni\n0.646472 0.290220 0.885840 Ni\n0.357901 0.710815 0.114825 Ni\n0.533199 0.065244 0.920024 Ni\n0.143367 0.288204 0.385167 Ni\n0.154136 0.301588 0.583766 Ni\n0.848061 0.698556 0.415634 Ni\n",
"nsites": 62,
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"elements": [
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"Si",
"Ni"
],
"chemical_system": "Ce-Ni-Si",
"density": 6.480491743411554,
"density_atomic": 0.04612833919700063,
"volume": 1344.0761379943933,
"volume_molar": 13.05518660509584,
"formula_full": "Ce28 Si22 Ni12",
"formula_reduced": "Ce14Si11Ni6",
"formula_anonymous": "A6B11C14",
"energy": -395.49064818,
"energy_per_atom": -6.378881422258065,
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"updated_at": "2021-11-28T01:38:28.635000Z",
"spacegroup": 12
},
{
"id": "mp-862755",
"created_at": "2022-09-04T14:48:01.478050Z",
"structure_string": "Pr1 Cd3\n1.0\n0.000000 3.681061 3.681061\n3.681061 0.000000 3.681061\n3.681061 3.681061 0.000000\nPr Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
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],
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"density": 7.9589490842534705,
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"volume": 99.75829977670848,
"volume_molar": 15.018963080840376,
"formula_full": "Pr1 Cd3",
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"formula_anonymous": "AB3",
"energy": -8.7851391,
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"updated_at": "2021-11-28T01:38:25.321000Z",
"spacegroup": 225
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{
"id": "mp-1520259",
"created_at": "2022-09-04T14:48:01.497345Z",
"structure_string": "K1 La1 Gd1 Sb1 O6\n1.0\n-0.000000 -4.215405 -4.215405\n4.215405 -0.000000 -4.215405\n4.215405 -4.215405 -0.000000\nK La Gd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.000000 -0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Sb\n0.735857 0.264143 0.264143 O\n0.264143 0.735857 0.735857 O\n0.735857 0.264143 0.735857 O\n0.264143 0.735857 0.264143 O\n0.735857 0.735857 0.264143 O\n0.264143 0.264143 0.735857 O\n",
"nsites": 10,
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"elements": [
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"volume": 149.81245282507507,
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"formula_full": "K1 La1 Gd1 Sb1 O6",
"formula_reduced": "KLaGdSbO6",
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"updated_at": "2021-11-28T01:38:29.438000Z",
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{
"id": "mp-1226126",
"created_at": "2022-09-04T14:48:01.517258Z",
"structure_string": "Co1 Re2 Mo2 S8\n1.0\n-3.404925 3.434463 4.839811\n3.404925 -3.434463 4.839811\n3.404925 3.434463 -4.839811\nCo Re Mo S\n1 2 2 8\ndirect\n0.000748 0.000748 0.000000 Co\n0.395500 0.187622 0.792122 Re\n0.395500 0.603378 0.207878 Re\n0.808375 0.602368 0.206007 Mo\n0.396360 0.602368 0.793993 Mo\n0.095773 0.363462 0.732311 S\n0.631151 0.363462 0.267689 S\n0.633427 0.904928 0.271501 S\n0.633427 0.361927 0.728499 S\n0.594898 0.867708 0.727190 S\n0.140518 0.867708 0.272810 S\n0.137161 0.403225 0.266064 S\n0.137161 0.871097 0.733936 S\n",
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"density": 6.452859399715974,
"density_atomic": 0.057423355478740994,
"volume": 226.38872095889275,
"volume_molar": 10.487267262237033,
"formula_full": "Co1 Re2 Mo2 S8",
"formula_reduced": "CoRe2(MoS4)2",
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"energy": -98.55880012,
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"updated_at": "2021-11-28T01:38:20.592000Z",
"spacegroup": 44
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{
"id": "mp-674999",
"created_at": "2022-09-04T14:48:01.555803Z",
"structure_string": "La4 Zr4 O14\n1.0\n3.700199 0.000000 0.000000\n0.000000 7.710531 0.000000\n0.000000 0.000000 11.153631\nLa Zr O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.250000 0.776451 La\n0.000000 0.750000 0.223549 La\n0.500000 0.000000 0.500000 La\n0.000000 0.250000 0.236306 Zr\n0.000000 0.750000 0.763694 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.500000 0.250000 0.366748 O\n0.000000 0.464527 0.634311 O\n0.500000 0.250000 0.902932 O\n0.500000 0.750000 0.866153 O\n0.000000 0.525665 0.886450 O\n0.000000 0.474335 0.113550 O\n0.000000 0.025665 0.113550 O\n0.500000 0.250000 0.133847 O\n0.500000 0.750000 0.097068 O\n0.000000 0.535473 0.365689 O\n0.000000 0.964527 0.365689 O\n0.000000 0.035473 0.634311 O\n0.500000 0.750000 0.633252 O\n0.000000 0.974335 0.886450 O\n",
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"elements": [
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{
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{
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{
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