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{
"id": "mp-1111485",
"created_at": "2022-09-04T14:45:59.632854Z",
"structure_string": "Na2 Tb1 Cu1 Cl6\n1.0\n0.000000 5.138648 5.138648\n5.138648 0.000000 5.138648\n5.138648 5.138648 0.000000\nNa Tb Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cu\n0.744096 0.255904 0.255904 Cl\n0.255904 0.255904 0.744096 Cl\n0.255904 0.744096 0.744096 Cl\n0.255904 0.744096 0.255904 Cl\n0.744096 0.255904 0.744096 Cl\n0.744096 0.744096 0.255904 Cl\n",
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"formula_full": "Na2 Tb1 Cu1 Cl6",
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{
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"created_at": "2022-09-04T14:45:59.635762Z",
"structure_string": "Gd6 Ta2 O14\n1.0\n3.721031 -5.387145 0.000000\n3.721031 5.387145 0.000000\n0.000000 0.000000 7.594552\nGd Ta O\n6 2 14\ndirect\n0.518848 0.059905 0.250000 Gd\n0.940095 0.481152 0.750000 Gd\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.059905 0.518848 0.250000 Gd\n0.481152 0.940095 0.750000 Gd\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.890532 0.154000 0.250000 O\n0.846000 0.109468 0.750000 O\n0.818734 0.562014 0.036068 O\n0.437986 0.181266 0.963932 O\n0.818734 0.562014 0.463932 O\n0.437986 0.181266 0.536068 O\n0.576275 0.576275 0.750000 O\n0.423725 0.423725 0.250000 O\n0.181266 0.437986 0.536068 O\n0.562014 0.818734 0.036068 O\n0.181266 0.437986 0.963932 O\n0.562014 0.818734 0.463932 O\n0.154000 0.890532 0.250000 O\n0.109468 0.846000 0.750000 O\n",
"nsites": 22,
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"elements": [
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"density": 8.340891752052265,
"density_atomic": 0.07225511087440163,
"volume": 304.4767315940014,
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"formula_full": "Gd6 Ta2 O14",
"formula_reduced": "Gd3TaO7",
"formula_anonymous": "AB3C7",
"energy": -260.73161199000003,
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"updated_at": "2021-11-28T01:37:20.711000Z",
"spacegroup": 63
},
{
"id": "mp-1639105",
"created_at": "2022-09-04T14:45:59.638887Z",
"structure_string": "Cd4 Fe4 O12\n1.0\n5.368265 0.033284 0.000335\n0.033713 5.489189 0.000082\n0.000461 0.000121 7.667267\nCd Fe O\n4 4 12\ndirect\n0.014758 0.951958 0.750007 Cd\n0.492486 0.454472 0.750003 Cd\n0.507543 0.545519 0.250015 Cd\n0.985233 0.048062 0.250002 Cd\n0.499963 0.999970 0.999997 Fe\n0.499999 0.999990 0.499988 Fe\n0.000023 0.500021 0.999958 Fe\n0.999970 0.499995 0.499953 Fe\n0.088172 0.467936 0.250135 O\n0.396252 0.963135 0.249991 O\n0.603745 0.036866 0.750032 O\n0.911850 0.532076 0.749844 O\n0.204028 0.200201 0.552529 O\n0.204210 0.199940 0.947586 O\n0.307143 0.709630 0.552299 O\n0.306916 0.709329 0.947819 O\n0.693085 0.290658 0.052196 O\n0.692861 0.290353 0.447724 O\n0.795790 0.800082 0.052430 O\n0.795974 0.799809 0.447492 O\n",
"nsites": 20,
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"elements": [
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-O",
"density": 6.357808778789962,
"density_atomic": 0.08852456831883089,
"volume": 225.92598167740076,
"volume_molar": 6.802790315012442,
"formula_full": "Cd4 Fe4 O12",
"formula_reduced": "CdFeO3",
"formula_anonymous": "ABC3",
"energy": -123.12014406,
"energy_per_atom": -6.156007203,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:19.170000Z",
"spacegroup": 11
},
{
"id": "mp-1187535",
"created_at": "2022-09-04T14:45:59.643836Z",
"structure_string": "Yb1 Re1 O3\n1.0\n3.929187 0.000000 0.000000\n0.000000 3.929187 0.000000\n0.000000 0.000000 3.929187\nYb Re O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Re\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Re",
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],
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"density": 11.14800041508615,
"density_atomic": 0.0824255604674869,
"volume": 60.660794681187156,
"volume_molar": 7.306156883671367,
"formula_full": "Yb1 Re1 O3",
"formula_reduced": "YbReO3",
"formula_anonymous": "ABC3",
"energy": -41.07422360999999,
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"updated_at": "2021-11-28T01:37:16.420000Z",
"spacegroup": 221
},
{
"id": "mp-1194546",
"created_at": "2022-09-04T14:45:59.647536Z",
"structure_string": "Cs4 Cu6 Sn2 F24\n1.0\n0.000000 -7.124039 0.000000\n-8.179629 0.000000 1.321920\n0.285018 0.000000 -10.946543\nCs Cu Sn F\n4 6 2 24\ndirect\n0.504693 0.713374 0.392429 Cs\n0.995307 0.213374 0.892429 Cs\n0.495307 0.286626 0.607571 Cs\n0.004693 0.786626 0.107571 Cs\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.236652 0.747408 0.756054 Cu\n0.263348 0.247408 0.256054 Cu\n0.763348 0.252592 0.243946 Cu\n0.736652 0.752592 0.743946 Cu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.294830 0.917996 0.893478 F\n0.205170 0.417996 0.393478 F\n0.705170 0.082004 0.106522 F\n0.794830 0.582004 0.606522 F\n0.819349 0.435447 0.372210 F\n0.680651 0.935447 0.872210 F\n0.180651 0.564553 0.627790 F\n0.319349 0.064553 0.127790 F\n0.483303 0.735476 0.685115 F\n0.016697 0.235476 0.185115 F\n0.516697 0.264524 0.314885 F\n0.983303 0.764524 0.814885 F\n0.774953 0.946960 0.596363 F\n0.725047 0.446960 0.096363 F\n0.225048 0.053040 0.403637 F\n0.274952 0.553040 0.903637 F\n0.327945 0.484589 0.142782 F\n0.172055 0.984589 0.642782 F\n0.672055 0.515411 0.857218 F\n0.827945 0.015411 0.357218 F\n0.459054 0.262534 0.924612 F\n0.040946 0.762534 0.424612 F\n0.540946 0.737466 0.075388 F\n0.959054 0.237466 0.575388 F\n",
"nsites": 36,
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"elements": [
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"Cu",
"Sn",
"F"
],
"chemical_system": "Cs-Cu-F-Sn",
"density": 4.199181611164831,
"density_atomic": 0.05667570729556033,
"volume": 635.1927786672729,
"volume_molar": 10.625612007971785,
"formula_full": "Cs4 Cu6 Sn2 F24",
"formula_reduced": "Cs2Cu3SnF12",
"formula_anonymous": "AB2C3D12",
"energy": -170.09945946,
"energy_per_atom": -4.724984985,
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"updated_at": "2021-11-28T01:37:17.541000Z",
"spacegroup": 14
},
{
"id": "mp-1234717",
"created_at": "2022-09-04T14:45:59.647666Z",
"structure_string": "Mg1 Mn2 B8 O14\n1.0\n5.074726 0.068383 0.041671\n0.027088 6.684550 -2.700513\n0.027088 0.664413 7.178753\nMg Mn B O\n1 2 8 14\ndirect\n0.500000 0.051567 0.948433 Mg\n0.746990 0.705412 0.699412 Mn\n0.253010 0.300588 0.294588 Mn\n0.762515 0.414672 0.206137 B\n0.237485 0.793863 0.585328 B\n1.000000 0.729782 0.270218 B\n0.000000 0.275502 0.724498 B\n0.500000 0.284300 0.715700 B\n0.762197 0.203599 0.406781 B\n0.237803 0.593219 0.796401 B\n0.500000 0.727900 0.272101 B\n0.222104 0.787318 0.782964 O\n0.777896 0.217036 0.212682 O\n0.742013 0.223545 0.796854 O\n0.257987 0.203146 0.776455 O\n0.521775 0.225057 0.496310 O\n0.478225 0.503690 0.774943 O\n0.991566 0.215724 0.503781 O\n0.747588 0.799911 0.219293 O\n0.522512 0.500929 0.219825 O\n0.477488 0.780175 0.499071 O\n0.994067 0.505564 0.215258 O\n0.252412 0.780707 0.200089 O\n0.008434 0.496219 0.784276 O\n0.005933 0.784742 0.494436 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
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"density": 2.923107975014719,
"density_atomic": 0.09897078876199146,
"volume": 252.5997853782989,
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"formula_full": "Mg1 Mn2 B8 O14",
"formula_reduced": "MgMn2(B4O7)2",
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"energy": -203.46938397,
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"updated_at": "2021-11-28T01:37:18.088000Z",
"spacegroup": 5
},
{
"id": "mp-647629",
"created_at": "2022-09-04T14:45:59.651208Z",
"structure_string": "Yb2 Mo2 Cl2 O8\n1.0\n3.669561 5.305662 0.000000\n-3.669561 5.305662 0.000000\n0.000000 1.786845 6.550628\nYb Mo Cl O\n2 2 2 8\ndirect\n0.232575 0.232575 0.889157 Yb\n0.767425 0.767425 0.110843 Yb\n0.363760 0.363760 0.268032 Mo\n0.636240 0.636240 0.731968 Mo\n0.992203 0.992203 0.759550 Cl\n0.007797 0.007797 0.240450 Cl\n0.113526 0.491901 0.154821 O\n0.460002 0.460002 0.793390 O\n0.491901 0.113526 0.154821 O\n0.539998 0.539998 0.206610 O\n0.886474 0.508099 0.845179 O\n0.508099 0.886474 0.845179 O\n0.300240 0.300240 0.539982 O\n0.699760 0.699760 0.460018 O\n",
"nsites": 14,
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],
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"density": 4.79698281408567,
"density_atomic": 0.05488597857451458,
"volume": 255.07425327204925,
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"formula_full": "Yb2 Mo2 Cl2 O8",
"formula_reduced": "YbMoClO4",
"formula_anonymous": "ABCD4",
"energy": -99.7328248,
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"updated_at": "2021-11-28T01:37:17.639000Z",
"spacegroup": 12
},
{
"id": "mp-758208",
"created_at": "2022-09-04T14:45:59.653248Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n4.067874 4.770390 0.000000\n-4.067874 4.770390 0.000000\n0.000000 3.918809 13.395545\nLi Fe P O\n4 4 8 28\ndirect\n0.214059 0.221300 0.655660 Li\n0.778700 0.785941 0.844340 Li\n0.221300 0.214059 0.155660 Li\n0.785941 0.778700 0.344340 Li\n0.412900 0.154198 0.352583 Fe\n0.154198 0.412900 0.852583 Fe\n0.845802 0.587100 0.147417 Fe\n0.587100 0.845802 0.647417 Fe\n0.278057 0.868243 0.866301 P\n0.345255 0.735953 0.087304 P\n0.264047 0.654745 0.412696 P\n0.868243 0.278057 0.366301 P\n0.131757 0.721943 0.633699 P\n0.735953 0.345255 0.587304 P\n0.654745 0.264047 0.912696 P\n0.721943 0.131757 0.133699 P\n0.094135 0.722279 0.879091 O\n0.176790 0.564160 0.111789 O\n0.277721 0.905865 0.620909 O\n0.484941 0.796360 0.792227 O\n0.081482 0.717944 0.356672 O\n0.194639 0.109649 0.832369 O\n0.353305 0.844828 0.968804 O\n0.378600 0.417410 0.412499 O\n0.582590 0.621400 0.087501 O\n0.282056 0.918518 0.143328 O\n0.155172 0.646695 0.531196 O\n0.564160 0.176790 0.611789 O\n0.890351 0.805361 0.667631 O\n0.203640 0.515059 0.707773 O\n0.796360 0.484941 0.292227 O\n0.109649 0.194639 0.332369 O\n0.435840 0.823210 0.388210 O\n0.844828 0.353305 0.468804 O\n0.717944 0.081482 0.856672 O\n0.417410 0.378600 0.912499 O\n0.621400 0.582590 0.587501 O\n0.646695 0.155172 0.031196 O\n0.805361 0.890351 0.167631 O\n0.918518 0.282056 0.643328 O\n0.515059 0.203640 0.207773 O\n0.722279 0.094135 0.379091 O\n0.823210 0.435840 0.888211 O\n0.905865 0.277721 0.120909 O\n",
"nsites": 44,
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"elements": [
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"P",
"O"
],
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"density": 3.024470724113331,
"density_atomic": 0.08463322978332963,
"volume": 519.8903564550808,
"volume_molar": 7.1155747871342525,
"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -331.61811381,
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"spacegroup": 15
},
{
"id": "mp-1203087",
"created_at": "2022-09-04T14:45:59.653879Z",
"structure_string": "Ga4 Hg11 P4 Cl16\n1.0\n3.828256 6.638447 0.000000\n-3.828256 6.638447 0.000000\n0.000000 4.200124 22.181444\nGa Hg P Cl\n4 11 4 16\ndirect\n0.630798 0.630798 0.613300 Ga\n0.369202 0.369202 0.386700 Ga\n0.211820 0.211820 0.884539 Ga\n0.788180 0.788180 0.115461 Ga\n0.521845 0.521845 0.939890 Hg\n0.478155 0.478155 0.060110 Hg\n0.961100 0.961100 0.620321 Hg\n0.038900 0.038900 0.379679 Hg\n0.000000 0.000000 0.500000 Hg\n0.744368 0.744368 0.780728 Hg\n0.255632 0.255632 0.219272 Hg\n0.244088 0.744386 0.779976 Hg\n0.744386 0.244088 0.779976 Hg\n0.755912 0.255614 0.220024 Hg\n0.255614 0.755912 0.220024 Hg\n0.562820 0.562820 0.826367 P\n0.437180 0.437180 0.173633 P\n0.924881 0.924881 0.734883 P\n0.075119 0.075119 0.265117 P\n0.243307 0.243307 0.784660 Cl\n0.756693 0.756693 0.215340 Cl\n0.044458 0.044458 0.914526 Cl\n0.955542 0.955542 0.085474 Cl\n0.463825 0.928114 0.651532 Cl\n0.928114 0.463825 0.651532 Cl\n0.536175 0.071886 0.348468 Cl\n0.071886 0.536175 0.348468 Cl\n0.464049 0.464049 0.651516 Cl\n0.535951 0.535951 0.348484 Cl\n0.044438 0.519241 0.914034 Cl\n0.519241 0.044438 0.914034 Cl\n0.955562 0.480759 0.085966 Cl\n0.480759 0.955562 0.085966 Cl\n0.660652 0.660652 0.515674 Cl\n0.339348 0.339348 0.484326 Cl\n",
"nsites": 35,
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"elements": [
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],
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"volume": 1127.4239981041683,
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"formula_full": "Ga4 Hg11 P4 Cl16",
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"energy": -101.24170663,
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},
{
"id": "mp-542292",
"created_at": "2022-09-04T14:45:59.657396Z",
"structure_string": "Mn6 Ag2 As6 H4 O24\n1.0\n6.423211 6.309601 0.000000\n-6.423211 6.309601 0.000000\n0.000000 2.827816 6.434508\nMn Ag As H O\n6 2 6 4 24\ndirect\n0.712562 0.287438 0.750000 Mn\n0.287438 0.712562 0.250000 Mn\n0.639623 0.957617 0.612684 Mn\n0.042383 0.360377 0.887316 Mn\n0.360377 0.042383 0.387316 Mn\n0.957617 0.639623 0.112684 Mn\n0.993638 0.006362 0.250000 Ag\n0.006362 0.993638 0.750000 Ag\n0.318325 0.681675 0.750000 As\n0.681675 0.318325 0.250000 As\n0.338402 0.104329 0.885961 As\n0.895671 0.661598 0.614039 As\n0.661598 0.895671 0.114039 As\n0.104329 0.338402 0.385961 As\n0.598588 0.628653 0.704139 H\n0.371347 0.401412 0.795861 H\n0.401412 0.371347 0.295861 H\n0.628653 0.598588 0.204139 H\n0.719145 0.211412 0.470877 O\n0.788588 0.280855 0.029123 O\n0.280855 0.788588 0.529123 O\n0.211412 0.719145 0.970877 O\n0.514986 0.714200 0.732594 O\n0.285800 0.485014 0.767406 O\n0.485014 0.285800 0.267406 O\n0.714200 0.514986 0.232594 O\n0.667928 0.025205 0.877093 O\n0.974795 0.332072 0.622907 O\n0.332072 0.974795 0.122907 O\n0.025205 0.667928 0.377093 O\n0.723574 0.545225 0.667675 O\n0.454775 0.276426 0.832325 O\n0.276426 0.454775 0.332325 O\n0.545225 0.723574 0.167675 O\n0.401153 0.022104 0.687946 O\n0.977896 0.598847 0.812054 O\n0.598847 0.977896 0.312054 O\n0.022104 0.401153 0.187946 O\n0.851522 0.850919 0.595572 O\n0.149081 0.148478 0.904428 O\n0.148478 0.149081 0.404428 O\n0.850919 0.851522 0.095572 O\n",
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"elements": [
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],
"chemical_system": "Ag-As-H-Mn-O",
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"volume": 521.5541748710256,
"volume_molar": 7.478268226283263,
"formula_full": "Mn6 Ag2 As6 H4 O24",
"formula_reduced": "Mn3AgAs3(HO6)2",
"formula_anonymous": "AB2C3D3E12",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.57748583,
"band_gap": 1.4220000000000002,
"is_gap_direct": false,
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"updated_at": "2021-11-28T01:37:19.182000Z",
"spacegroup": 15
},
{
"id": "mp-1190232",
"created_at": "2022-09-04T14:45:59.733187Z",
"structure_string": "Yb6 Sn10\n1.0\n4.126854 -5.074898 0.000000\n4.126854 5.074898 0.000000\n0.000000 0.000000 10.510267\nYb Sn\n6 10\ndirect\n0.123861 0.123861 0.250000 Yb\n0.876139 0.876139 0.750000 Yb\n0.294008 0.705992 0.500000 Yb\n0.294008 0.705992 0.000000 Yb\n0.705992 0.294008 0.500000 Yb\n0.705992 0.294008 0.000000 Yb\n0.998237 0.570996 0.250000 Sn\n0.429004 0.001763 0.750000 Sn\n0.001763 0.429004 0.750000 Sn\n0.570996 0.998237 0.250000 Sn\n0.804872 0.804872 0.044880 Sn\n0.195128 0.195128 0.955120 Sn\n0.804872 0.804872 0.455120 Sn\n0.195128 0.195128 0.544880 Sn\n0.518324 0.518324 0.250000 Sn\n0.481676 0.481676 0.750000 Sn\n",
"nsites": 16,
"nelements": 2,
"elements": [
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"Sn"
],
"chemical_system": "Sn-Yb",
"density": 8.393735983533396,
"density_atomic": 0.036343756630507554,
"volume": 440.2406763468511,
"volume_molar": 16.569945757739625,
"formula_full": "Yb6 Sn10",
"formula_reduced": "Yb3Sn5",
"formula_anonymous": "A3B5",
"energy": -58.24451655,
"energy_per_atom": -3.640282284375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -58.24451655,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0112387,
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"updated_at": "2021-11-28T01:37:15.176000Z",
"spacegroup": 63
},
{
"id": "mp-774349",
"created_at": "2022-09-04T14:45:59.747179Z",
"structure_string": "Li6 Mn1 Fe5 B6 O18\n1.0\n3.138319 8.237908 0.000000\n-3.138319 8.237908 0.000000\n0.000000 4.109902 7.147555\nLi Mn Fe B O\n6 1 5 6 18\ndirect\n0.757848 0.258172 0.285671 Li\n0.258172 0.757848 0.285671 Li\n0.598632 0.099444 0.016314 Li\n0.099444 0.598632 0.016314 Li\n0.893233 0.391430 0.698052 Li\n0.391430 0.893233 0.698052 Li\n0.686452 0.686452 0.987026 Mn\n0.819911 0.819911 0.367897 Fe\n0.320258 0.320258 0.367506 Fe\n0.496410 0.496410 0.640755 Fe\n0.995823 0.995823 0.639634 Fe\n0.183907 0.183907 0.992281 Fe\n0.414940 0.918471 0.334302 B\n0.918471 0.414940 0.334302 B\n0.582386 0.085371 0.664985 B\n0.085371 0.582386 0.664985 B\n0.999890 0.999890 0.000023 B\n0.498929 0.498929 0.002084 B\n0.539798 0.539798 0.113760 O\n0.042646 0.042646 0.109030 O\n0.963116 0.455749 0.141051 O\n0.455749 0.963116 0.141051 O\n0.902812 0.902812 0.085004 O\n0.401874 0.401874 0.083998 O\n0.319661 0.819585 0.442528 O\n0.819585 0.319661 0.442528 O\n0.971027 0.470729 0.420230 O\n0.470729 0.971027 0.420230 O\n0.623970 0.122836 0.471599 O\n0.122836 0.623970 0.471599 O\n0.554565 0.554565 0.807765 O\n0.054295 0.054295 0.806166 O\n0.483519 0.990506 0.778641 O\n0.990506 0.483519 0.778641 O\n0.640494 0.141314 0.745162 O\n0.141314 0.640494 0.745162 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2739725347719686,
"density_atomic": 0.0974094240621119,
"volume": 369.57409764629193,
"volume_molar": 6.1822978813220955,
"formula_full": "Li6 Mn1 Fe5 B6 O18",
"formula_reduced": "Li6MnFe5(BO3)6",
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"energy": -277.18716324,
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"updated_at": "2021-11-28T01:37:14.512000Z",
"spacegroup": 8
}
]
}