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{
"id": "mp-1210776",
"created_at": "2022-09-04T14:39:16.584057Z",
"structure_string": "Nd20 Ti20 O68\n1.0\n5.494989 0.000000 0.000000\n0.000000 7.783784 0.000000\n0.000000 3.921672 31.704670\nNd Ti O\n20 20 68\ndirect\n0.495299 0.790685 0.416755 Nd\n0.504701 0.209315 0.583245 Nd\n0.995299 0.209315 0.083245 Nd\n0.004701 0.790685 0.916755 Nd\n0.496712 0.700080 0.597352 Nd\n0.503288 0.299920 0.402648 Nd\n0.996712 0.299920 0.902648 Nd\n0.003288 0.700080 0.097352 Nd\n0.492056 0.745720 0.007451 Nd\n0.507944 0.254280 0.992549 Nd\n0.992056 0.254280 0.492549 Nd\n0.007944 0.745720 0.507451 Nd\n0.466835 0.642664 0.202899 Nd\n0.533165 0.357336 0.797101 Nd\n0.966835 0.357336 0.297101 Nd\n0.033165 0.642664 0.702899 Nd\n0.897699 0.858373 0.279181 Nd\n0.102301 0.141627 0.720819 Nd\n0.397699 0.141627 0.220819 Nd\n0.602301 0.858373 0.779181 Nd\n0.488767 0.952527 0.092986 Ti\n0.511233 0.047473 0.907014 Ti\n0.988767 0.047473 0.407014 Ti\n0.011233 0.952527 0.592986 Ti\n0.990431 0.545348 0.406110 Ti\n0.009569 0.454652 0.593890 Ti\n0.490431 0.454652 0.093890 Ti\n0.509569 0.545348 0.906110 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.957871 0.405215 0.178434 Ti\n0.042129 0.594785 0.821566 Ti\n0.457871 0.594785 0.321566 Ti\n0.542129 0.405215 0.678434 Ti\n0.966508 0.920292 0.176191 Ti\n0.033492 0.079708 0.823809 Ti\n0.466508 0.079708 0.323809 Ti\n0.533492 0.920292 0.676191 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.210940 0.976612 0.465092 O\n0.789060 0.023388 0.534908 O\n0.710940 0.023388 0.034908 O\n0.289060 0.976612 0.965092 O\n0.900152 0.662861 0.171602 O\n0.099848 0.337139 0.828398 O\n0.400152 0.337139 0.328398 O\n0.599848 0.662861 0.671602 O\n0.294522 0.869816 0.137859 O\n0.705478 0.130184 0.862141 O\n0.794522 0.130184 0.362141 O\n0.205478 0.869816 0.637859 O\n0.922405 0.751839 0.996375 O\n0.077595 0.248161 0.003625 O\n0.422405 0.248161 0.503625 O\n0.577595 0.751839 0.496375 O\n0.668930 0.595918 0.273755 O\n0.331070 0.404082 0.726245 O\n0.168930 0.404082 0.226245 O\n0.831070 0.595918 0.773755 O\n0.800549 0.506121 0.360964 O\n0.199451 0.493879 0.639036 O\n0.300549 0.493879 0.139036 O\n0.699451 0.506121 0.860964 O\n0.934843 0.794612 0.409717 O\n0.065157 0.205388 0.590283 O\n0.434843 0.205388 0.090283 O\n0.565157 0.794612 0.909717 O\n0.697638 0.918149 0.211381 O\n0.302362 0.081851 0.788619 O\n0.197638 0.081851 0.288619 O\n0.802362 0.918149 0.711381 O\n0.185462 0.869072 0.220872 O\n0.814538 0.130928 0.779128 O\n0.685462 0.130928 0.279128 O\n0.314538 0.869072 0.720872 O\n0.560033 0.834224 0.330647 O\n0.439967 0.165776 0.669353 O\n0.060033 0.165776 0.169353 O\n0.939967 0.834224 0.830647 O\n0.813788 0.419185 0.118776 O\n0.186212 0.580815 0.881224 O\n0.313788 0.580815 0.381224 O\n0.686212 0.419185 0.618776 O\n0.810244 0.962732 0.119235 O\n0.189756 0.037268 0.880765 O\n0.310244 0.037268 0.380765 O\n0.689756 0.962732 0.619235 O\n0.712488 0.488027 0.448098 O\n0.287512 0.511973 0.551902 O\n0.212488 0.511973 0.051902 O\n0.787512 0.488027 0.948098 O\n0.711317 0.442254 0.034709 O\n0.288683 0.557746 0.965291 O\n0.211317 0.557746 0.465291 O\n0.788683 0.442254 0.534709 O\n0.212718 0.936046 0.051474 O\n0.787282 0.063954 0.948526 O\n0.712718 0.063954 0.448526 O\n0.287282 0.936046 0.551474 O\n0.674552 0.368006 0.204623 O\n0.325448 0.631994 0.795377 O\n0.174552 0.631994 0.295377 O\n0.825448 0.368006 0.704623 O\n0.579368 0.709812 0.080495 O\n0.420632 0.290188 0.919505 O\n0.079368 0.290188 0.419505 O\n0.920632 0.709812 0.580495 O\n",
"nsites": 108,
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"elements": [
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"density": 6.037087058620953,
"density_atomic": 0.07964213891719318,
"volume": 1356.06604077135,
"volume_molar": 7.561500534612008,
"formula_full": "Nd20 Ti20 O68",
"formula_reduced": "Nd5Ti5O17",
"formula_anonymous": "A5B5C17",
"energy": -989.89754713,
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"updated_at": "2021-11-28T01:34:33.047000Z",
"spacegroup": 14
},
{
"id": "mp-505104",
"created_at": "2022-09-04T14:39:21.665794Z",
"structure_string": "Cu6 Bi2 Se4 Cl2 O16\n1.0\n6.421356 0.000000 0.000000\n0.000000 7.321250 0.000000\n0.000000 0.000000 9.759146\nCu Bi Se Cl O\n6 2 4 2 16\ndirect\n0.750000 0.000000 0.750000 Cu\n0.250000 0.000000 0.750000 Cu\n0.250000 0.000000 0.250000 Cu\n0.750000 0.000000 0.250000 Cu\n0.500000 0.793507 0.500000 Cu\n0.000000 0.206493 0.000000 Cu\n0.500000 0.247610 0.500000 Bi\n0.000000 0.752390 0.000000 Bi\n0.500000 0.608940 0.192810 Se\n0.000000 0.391060 0.307190 Se\n0.500000 0.608940 0.807190 Se\n0.000000 0.391060 0.692810 Se\n0.500000 0.151157 0.000000 Cl\n0.000000 0.848843 0.500000 Cl\n0.500000 0.991242 0.636357 O\n0.000000 0.008758 0.863643 O\n0.500000 0.991242 0.363643 O\n0.000000 0.008758 0.136357 O\n0.711375 0.754662 0.165916 O\n0.211375 0.245338 0.334084 O\n0.288625 0.754662 0.834084 O\n0.788625 0.245338 0.665916 O\n0.788625 0.245338 0.334084 O\n0.288625 0.754662 0.165916 O\n0.211375 0.245338 0.665916 O\n0.711375 0.754662 0.834084 O\n0.500000 0.587636 0.632065 O\n0.000000 0.412364 0.867935 O\n0.500000 0.587636 0.367935 O\n0.000000 0.412364 0.132065 O\n",
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"elements": [
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"O"
],
"chemical_system": "Bi-Cl-Cu-O-Se",
"density": 5.218942188985635,
"density_atomic": 0.06538790975706472,
"volume": 458.8004129732668,
"volume_molar": 9.209868892237143,
"formula_full": "Cu6 Bi2 Se4 Cl2 O16",
"formula_reduced": "Cu3BiSe2ClO8",
"formula_anonymous": "ABC2D3E8",
"energy": -165.58952322,
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"updated_at": "2021-11-28T01:34:35.490000Z",
"spacegroup": 59
},
{
"id": "mp-850904",
"created_at": "2022-09-04T14:39:25.902111Z",
"structure_string": "Mn10 O5 F15\n1.0\n3.351601 -3.552170 0.000000\n3.351601 3.552170 0.000000\n0.000000 0.000000 15.913308\nMn O F\n10 5 15\ndirect\n0.014645 0.014645 0.399336 Mn\n0.023384 0.023384 0.199330 Mn\n0.964113 0.964113 0.000000 Mn\n0.014645 0.014645 0.600664 Mn\n0.023384 0.023384 0.800670 Mn\n0.480215 0.480215 0.500000 Mn\n0.494829 0.494829 0.099835 Mn\n0.488223 0.488223 0.299637 Mn\n0.494829 0.494829 0.900165 Mn\n0.488223 0.488223 0.700363 Mn\n0.320165 0.320165 0.197925 O\n0.306696 0.306696 0.397706 O\n0.306696 0.306696 0.602294 O\n0.320165 0.320165 0.802075 O\n0.665351 0.665351 0.000000 O\n0.793059 0.196650 0.899791 F\n0.793059 0.196650 0.100209 F\n0.810920 0.200419 0.300299 F\n0.808103 0.195185 0.500000 F\n0.810920 0.200419 0.699701 F\n0.280023 0.280023 0.000000 F\n0.705738 0.705738 0.204124 F\n0.698775 0.698775 0.399489 F\n0.698775 0.698775 0.600511 F\n0.705738 0.705738 0.795876 F\n0.196650 0.793059 0.100209 F\n0.200419 0.810920 0.300299 F\n0.195185 0.808103 0.500000 F\n0.196650 0.793059 0.899791 F\n0.200419 0.810920 0.699701 F\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.007067981671457,
"density_atomic": 0.07917439201021294,
"volume": 378.9103930994533,
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"formula_full": "Mn10 O5 F15",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
"energy": -223.65205952,
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"updated_at": "2021-11-28T01:34:29.648000Z",
"spacegroup": 38
},
{
"id": "mp-778265",
"created_at": "2022-09-04T14:39:16.602763Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.243389 0.000000 0.000000\n-2.602254 5.667478 0.000000\n-0.203770 -2.807134 8.603290\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.512446 0.327646 0.883434 Li\n0.013857 0.329175 0.381972 Li\n0.986045 0.671778 0.617477 Li\n0.485340 0.670359 0.118500 Li\n0.550068 0.765802 0.802717 Mn\n0.949681 0.234325 0.696901 Mn\n0.050901 0.769821 0.302728 Mn\n0.457195 0.234995 0.198492 Fe\n0.039238 0.739592 0.965555 B\n0.463044 0.263641 0.533480 B\n0.537536 0.736548 0.464268 B\n0.959806 0.259480 0.035663 B\n0.761513 0.702522 0.975126 O\n0.123585 0.676030 0.821513 O\n0.769275 0.174479 0.898227 O\n0.375605 0.322905 0.677123 O\n0.739146 0.297087 0.524648 O\n0.270739 0.177958 0.396078 O\n0.732153 0.825712 0.600910 O\n0.260844 0.702389 0.473809 O\n0.623526 0.674707 0.320871 O\n0.234498 0.829453 0.101832 O\n0.867039 0.318234 0.178222 O\n0.236923 0.295362 0.030457 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.141396291324015,
"density_atomic": 0.09387387767398751,
"volume": 255.66217775033286,
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"formula_full": "Li4 Mn3 Fe1 B4 O12",
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"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:39:25.313960Z",
"structure_string": "Pr4 Eu4 Cu4 S12\n1.0\n4.048559 0.000000 0.000000\n0.000000 8.093247 0.000000\n0.000000 0.000000 15.786399\nPr Eu Cu S\n4 4 4 12\ndirect\n0.250000 0.251328 0.959360 Pr\n0.250000 0.751328 0.540640 Pr\n0.750000 0.748672 0.040640 Pr\n0.750000 0.248672 0.459360 Pr\n0.250000 0.087614 0.216282 Eu\n0.250000 0.587614 0.283718 Eu\n0.750000 0.912386 0.783718 Eu\n0.750000 0.412386 0.716282 Eu\n0.250000 0.117250 0.633341 Cu\n0.250000 0.617250 0.866659 Cu\n0.750000 0.882750 0.366659 Cu\n0.750000 0.382750 0.133341 Cu\n0.250000 0.179847 0.779863 S\n0.250000 0.679847 0.720137 S\n0.750000 0.820153 0.220137 S\n0.750000 0.320153 0.279863 S\n0.250000 0.378999 0.568464 S\n0.250000 0.878999 0.931536 S\n0.750000 0.621001 0.431536 S\n0.750000 0.121001 0.068464 S\n0.250000 0.010012 0.402321 S\n0.250000 0.510012 0.097679 S\n0.750000 0.989988 0.597679 S\n0.750000 0.489988 0.902321 S\n",
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],
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"volume": 517.2569598984228,
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"formula_full": "Pr4 Eu4 Cu4 S12",
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"spacegroup": 62
},
{
"id": "mp-1177765",
"created_at": "2022-09-04T14:39:25.862875Z",
"structure_string": "Li6 V3 Fe3 P6 H6 O30\n1.0\n5.434201 0.000000 0.000000\n-2.636477 6.999613 0.000000\n-0.613342 -1.721702 14.416207\nLi V Fe P H O\n6 3 3 6 6 30\ndirect\n0.265958 0.868924 0.691995 Li\n0.067328 0.464466 0.641748 Li\n0.400422 0.796948 0.974385 Li\n0.599859 0.203076 0.025122 Li\n0.932446 0.535417 0.358481 Li\n0.733989 0.131094 0.308331 Li\n0.667148 0.666807 0.166423 V\n0.000059 0.000085 0.500087 V\n0.999749 0.999527 0.999613 V\n0.333253 0.333573 0.833477 Fe\n0.332987 0.333296 0.333280 Fe\n0.667392 0.667269 0.667175 Fe\n0.019020 0.379764 0.148121 P\n0.314898 0.954416 0.185332 P\n0.351455 0.712804 0.481429 P\n0.648407 0.287182 0.518809 P\n0.685021 0.047113 0.814509 P\n0.981151 0.618822 0.851823 P\n0.046467 0.988272 0.325379 H\n0.289940 0.347375 0.007055 H\n0.380288 0.321153 0.659973 H\n0.619911 0.678428 0.341250 H\n0.709501 0.652602 0.991474 H\n0.953841 0.011880 0.674824 H\n0.081300 0.828113 0.900420 O\n0.044338 0.838798 0.218197 O\n0.136017 0.791865 0.450421 O\n0.197498 0.541185 0.882484 O\n0.299739 0.958247 0.077810 O\n0.033851 0.376252 0.255398 O\n0.367034 0.708635 0.588718 O\n0.252641 0.503015 0.432672 O\n0.045995 0.096974 0.369928 O\n0.289644 0.495216 0.114977 O\n0.288417 0.239468 0.961578 O\n0.586773 0.836827 0.765940 O\n0.530221 0.874984 0.216346 O\n0.378483 0.429201 0.704710 O\n0.622499 0.828455 0.448318 O\n0.377324 0.171685 0.551965 O\n0.620191 0.569896 0.296486 O\n0.468831 0.124666 0.784039 O\n0.413730 0.164223 0.233829 O\n0.712692 0.761039 0.036904 O\n0.709004 0.503607 0.884386 O\n0.954065 0.903125 0.630212 O\n0.746819 0.497000 0.567546 O\n0.632855 0.290849 0.411517 O\n0.965354 0.623352 0.744451 O\n0.700989 0.042513 0.922121 O\n0.803350 0.459154 0.116892 O\n0.863994 0.208242 0.549831 O\n0.957143 0.162305 0.782208 O\n0.918719 0.170815 0.099598 O\n",
"nsites": 54,
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"volume": 548.3536476700152,
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"formula_full": "Li6 V3 Fe3 P6 H6 O30",
"formula_reduced": "Li2VFeP2(HO5)2",
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"spacegroup": 1
},
{
"id": "mp-1216807",
"created_at": "2022-09-04T14:39:25.325588Z",
"structure_string": "Tm2 Mn3 Sb3 O14\n1.0\n3.661728 6.143563 0.000000\n-3.661728 6.143563 0.000000\n0.000000 4.032929 6.034175\nTm Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.879041 0.879041 0.874850 O\n0.120959 0.120959 0.125150 O\n0.594435 0.594435 0.144421 O\n0.169933 0.169933 0.571272 O\n0.171864 0.570891 0.591907 O\n0.579719 0.169896 0.174451 O\n0.169896 0.579719 0.174451 O\n0.570891 0.171864 0.591907 O\n0.405565 0.405565 0.855579 O\n0.830067 0.830067 0.428728 O\n0.828136 0.429109 0.408093 O\n0.420281 0.830104 0.825549 O\n0.830104 0.420281 0.825549 O\n0.429109 0.828136 0.408093 O\n",
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