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{
"id": "mp-675476",
"created_at": "2022-09-04T14:46:18.977482Z",
"structure_string": "K6 Sn2 Sb6\n1.0\n4.925934 -0.039141 -1.869288\n-0.743622 15.346102 -2.448175\n-0.176870 -0.619607 7.724590\nK Sn Sb\n6 2 6\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.304224 0.370610 0.551990 K\n0.314522 0.867284 0.564294 K\n0.685478 0.132716 0.435706 K\n0.695776 0.629390 0.448010 K\n0.873365 0.720002 0.119970 Sn\n0.126635 0.279998 0.880030 Sn\n0.858338 0.220143 0.100797 Sb\n0.383069 0.115236 0.783522 Sb\n0.383824 0.618298 0.792019 Sb\n0.616176 0.381702 0.207981 Sb\n0.616931 0.884764 0.216478 Sb\n0.141662 0.779857 0.899203 Sb\n",
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"density": 3.501620912035571,
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{
"id": "mp-1100163",
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"structure_string": "Rb1 Mg6 Mo1\n1.0\n3.581985 -5.193952 0.000000\n3.581985 5.193952 0.000000\n0.000000 0.000000 5.222572\nRb Mg Mo\n1 6 1\ndirect\n0.397659 0.602341 0.500000 Rb\n0.922541 0.683162 0.500000 Mg\n0.316838 0.077459 0.500000 Mg\n0.843436 0.156564 0.500000 Mg\n0.660497 0.889092 0.000000 Mg\n0.110908 0.339503 0.000000 Mg\n0.635760 0.364240 0.000000 Mg\n0.112361 0.887639 0.000000 Mo\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.796252822170764,
"density_atomic": 0.041167439950956605,
"volume": 194.3283334968247,
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"formula_full": "Rb1 Mg6 Mo1",
"formula_reduced": "RbMg6Mo",
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"updated_at": "2021-11-28T01:37:28.163000Z",
"spacegroup": 38
},
{
"id": "mp-1211442",
"created_at": "2022-09-04T14:46:19.014427Z",
"structure_string": "Rb4 Pr4 Se8 O52\n1.0\n9.626683 0.000000 0.000000\n0.000000 6.676019 0.000000\n0.000000 2.562518 19.295410\nRb Pr Se O\n4 4 8 52\ndirect\n0.980230 0.311260 0.369339 Rb\n0.019770 0.688740 0.630661 Rb\n0.480230 0.688740 0.130661 Rb\n0.519770 0.311260 0.869339 Rb\n0.918922 0.245074 0.133596 Pr\n0.081078 0.754926 0.866404 Pr\n0.418922 0.754926 0.366404 Pr\n0.581078 0.245074 0.633596 Pr\n0.218415 0.349251 0.011919 Se\n0.781585 0.650749 0.988081 Se\n0.718415 0.650749 0.488081 Se\n0.281585 0.349251 0.511919 Se\n0.250575 0.136640 0.233122 Se\n0.749425 0.863360 0.766878 Se\n0.750575 0.863360 0.266878 Se\n0.249425 0.136640 0.733122 Se\n0.043438 0.662984 0.158851 O\n0.956562 0.337016 0.841149 O\n0.543438 0.337016 0.341149 O\n0.456562 0.662984 0.658851 O\n0.074825 0.219374 0.042180 O\n0.925175 0.780626 0.957820 O\n0.574825 0.780626 0.457820 O\n0.425175 0.219374 0.542180 O\n0.518765 0.178937 0.379667 O\n0.481235 0.821063 0.620333 O\n0.018765 0.821063 0.120333 O\n0.981235 0.178937 0.879667 O\n0.765819 0.988901 0.185934 O\n0.234181 0.011099 0.814066 O\n0.265819 0.011099 0.314066 O\n0.734181 0.988901 0.685934 O\n0.348667 0.347621 0.228525 O\n0.651333 0.652379 0.771475 O\n0.848667 0.652379 0.271475 O\n0.151333 0.347621 0.728525 O\n0.327812 0.473145 0.431897 O\n0.672188 0.526855 0.568103 O\n0.827812 0.526855 0.068103 O\n0.172188 0.473145 0.931897 O\n0.683794 0.158452 0.050603 O\n0.316206 0.841548 0.949397 O\n0.183794 0.841548 0.449397 O\n0.816206 0.158452 0.550603 O\n0.347514 0.198792 0.997745 O\n0.652486 0.801208 0.002255 O\n0.847514 0.801208 0.502255 O\n0.152486 0.198792 0.497745 O\n0.253170 0.519183 0.063888 O\n0.746830 0.480817 0.936112 O\n0.753170 0.480817 0.436112 O\n0.246830 0.519183 0.563888 O\n0.080906 0.204810 0.224500 O\n0.919094 0.795190 0.775500 O\n0.580906 0.795190 0.275500 O\n0.419094 0.204810 0.724500 O\n0.793241 0.008668 0.325342 O\n0.206759 0.991332 0.674658 O\n0.293241 0.991332 0.174658 O\n0.706759 0.008668 0.825342 O\n0.575938 0.199920 0.080267 O\n0.424062 0.800080 0.919733 O\n0.075938 0.800080 0.419733 O\n0.924062 0.199920 0.580267 O\n0.261176 0.533125 0.306550 O\n0.738824 0.466875 0.693450 O\n0.761176 0.466875 0.193450 O\n0.238824 0.533125 0.806550 O\n",
"nsites": 68,
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"elements": [
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"density": 3.172440749650691,
"density_atomic": 0.054835355897408386,
"volume": 1240.0758395226135,
"volume_molar": 10.982222439235807,
"formula_full": "Rb4 Pr4 Se8 O52",
"formula_reduced": "RbPrSe2O13",
"formula_anonymous": "ABC2D13",
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"updated_at": "2021-11-28T01:37:26.883000Z",
"spacegroup": 14
},
{
"id": "mp-1520148",
"created_at": "2022-09-04T14:46:19.036219Z",
"structure_string": "Ba1 Tb1 Eu1 Bi1 O6\n1.0\n0.000000 -4.342240 -4.342240\n4.342240 -0.000000 -4.342240\n4.342240 -4.342240 -0.000000\nBa Tb Eu Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Tb\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Bi\n0.755288 0.244712 0.244712 O\n0.244712 0.755288 0.755288 O\n0.755288 0.244712 0.755288 O\n0.244712 0.755288 0.244712 O\n0.755288 0.755288 0.244712 O\n0.244712 0.244712 0.755288 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-Bi-Eu-O-Tb",
"density": 7.638076299638466,
"density_atomic": 0.06107008624273674,
"volume": 163.7462891447829,
"volume_molar": 9.861032021575426,
"formula_full": "Ba1 Tb1 Eu1 Bi1 O6",
"formula_reduced": "BaTbEuBiO6",
"formula_anonymous": "ABCDE6",
"energy": -77.89953129,
"energy_per_atom": -7.789953129,
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"updated_at": "2021-11-28T01:37:27.046000Z",
"spacegroup": 216
},
{
"id": "mp-1219721",
"created_at": "2022-09-04T14:46:19.067874Z",
"structure_string": "Pr1 Nd1 Al6\n1.0\n3.297306 -5.711102 0.000000\n3.297306 5.711102 0.000000\n0.000000 0.000000 4.524451\nPr Nd Al\n1 1 6\ndirect\n0.333333 0.666667 0.000000 Pr\n0.666667 0.333333 0.500000 Nd\n0.717713 0.858856 0.500000 Al\n0.141144 0.858856 0.500000 Al\n0.141144 0.282287 0.500000 Al\n0.283579 0.141789 0.000000 Al\n0.858211 0.141789 0.000000 Al\n0.858211 0.716421 0.000000 Al\n",
"nsites": 8,
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"elements": [
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"Nd",
"Al"
],
"chemical_system": "Al-Nd-Pr",
"density": 4.35631565663135,
"density_atomic": 0.046947766144003075,
"volume": 170.40214385199005,
"volume_molar": 12.827321201030658,
"formula_full": "Pr1 Nd1 Al6",
"formula_reduced": "PrNdAl6",
"formula_anonymous": "ABC6",
"energy": -35.49146382,
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"updated_at": "2021-11-28T01:37:24.755000Z",
"spacegroup": 187
},
{
"id": "mp-1175757",
"created_at": "2022-09-04T14:46:19.096141Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.754434 5.137758 0.000000\n-5.754434 5.137758 0.000000\n0.000000 1.847338 4.834875\nLi Mn Co O\n9 2 5 16\ndirect\n0.874612 0.626590 0.501377 Li\n0.999738 0.000262 0.500000 Li\n0.119713 0.365235 0.508452 Li\n0.247844 0.752156 0.500000 Li\n0.373410 0.125388 0.498623 Li\n0.499818 0.500182 0.500000 Li\n0.634765 0.880287 0.491548 Li\n0.753146 0.246854 0.500000 Li\n0.876384 0.123616 0.000000 Li\n0.996367 0.499510 0.993873 Mn\n0.500490 0.003633 0.006127 Mn\n0.124055 0.875945 0.000000 Co\n0.240458 0.243815 0.997988 Co\n0.376713 0.623287 0.000000 Co\n0.624035 0.375965 0.000000 Co\n0.756185 0.759542 0.002012 Co\n0.763671 0.507726 0.230834 O\n0.887218 0.868932 0.224268 O\n0.012842 0.268382 0.232648 O\n0.123481 0.625864 0.207060 O\n0.262391 0.003166 0.238277 O\n0.383269 0.381658 0.224288 O\n0.501324 0.762704 0.236165 O\n0.616810 0.130305 0.215117 O\n0.996834 0.737609 0.761723 O\n0.131068 0.112782 0.775732 O\n0.237296 0.498676 0.763835 O\n0.374136 0.876519 0.792940 O\n0.492274 0.236329 0.769166 O\n0.618342 0.616731 0.775712 O\n0.731618 0.987158 0.767352 O\n0.869695 0.383190 0.784883 O\n",
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"density": 4.19949212522354,
"density_atomic": 0.11193308531333551,
"volume": 285.88508849212946,
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
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"spacegroup": 5
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{
"id": "mp-625184",
"created_at": "2022-09-04T14:46:19.116846Z",
"structure_string": "Sr4 H8 O8\n1.0\n3.996871 0.000000 0.000000\n0.000000 6.077880 0.000000\n0.000000 0.000000 10.072124\nSr H O\n4 8 8\ndirect\n0.500000 0.346518 0.341218 Sr\n0.500000 0.653482 0.841218 Sr\n0.000000 0.160170 0.660472 Sr\n0.000000 0.839830 0.160472 Sr\n0.500000 0.426061 0.091040 H\n0.500000 0.573939 0.591040 H\n0.000000 0.064437 0.908095 H\n0.000000 0.935563 0.408095 H\n0.500000 0.088866 0.038694 H\n0.500000 0.911134 0.538694 H\n0.000000 0.373876 0.966596 H\n0.000000 0.626124 0.466596 H\n0.500000 0.586236 0.104578 O\n0.500000 0.413764 0.604578 O\n0.000000 0.902927 0.900707 O\n0.000000 0.097073 0.400707 O\n0.500000 0.105129 0.135360 O\n0.500000 0.894871 0.635360 O\n0.000000 0.383347 0.869428 O\n0.000000 0.616653 0.369428 O\n",
"nsites": 20,
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],
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"density": 3.3019705015132805,
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"volume": 244.67709557165747,
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"formula_full": "Sr4 H8 O8",
"formula_reduced": "Sr(HO)2",
"formula_anonymous": "AB2C2",
"energy": -115.77378477,
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},
{
"id": "mp-1206983",
"created_at": "2022-09-04T14:46:28.541721Z",
"structure_string": "Ho3 Pb1 C1\n1.0\n4.887947 0.000000 0.000000\n0.000000 4.887947 0.000000\n0.000000 0.000000 4.887947\nHo Pb C\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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],
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"density": 10.152403130042526,
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"volume": 116.782956198695,
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"formula_full": "Ho3 Pb1 C1",
"formula_reduced": "Ho3PbC",
"formula_anonymous": "ABC3",
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"spacegroup": 221
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{
"id": "mp-1228062",
"created_at": "2022-09-04T14:46:18.992641Z",
"structure_string": "Ca1 Ce1 Fe8 Sb24\n1.0\n-4.591131 -4.581706 4.576594\n-4.591131 4.581706 -4.576594\n0.000000 -9.219607 -9.209393\nCa Ce Fe Sb\n1 1 8 24\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ce\n0.749412 0.749303 0.251433 Fe\n0.250588 0.250697 0.748568 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.250697 0.250588 0.251433 Fe\n0.749303 0.749412 0.748568 Fe\n0.830565 0.495342 0.332705 Sb\n0.328547 0.995160 0.833128 Sb\n0.671453 0.004840 0.166872 Sb\n0.169435 0.504658 0.667295 Sb\n0.504658 0.169435 0.332705 Sb\n0.004840 0.671453 0.833128 Sb\n0.995160 0.328547 0.166872 Sb\n0.495342 0.830565 0.667295 Sb\n0.746567 0.585042 0.081469 Sb\n0.248056 0.084388 0.581779 Sb\n0.751944 0.915612 0.418221 Sb\n0.253433 0.414958 0.918531 Sb\n0.084388 0.248056 0.418221 Sb\n0.585042 0.746567 0.918531 Sb\n0.414958 0.253433 0.081469 Sb\n0.915612 0.751944 0.581779 Sb\n0.251249 0.748751 0.414092 Sb\n0.752196 0.247804 0.914158 Sb\n0.247804 0.752196 0.085842 Sb\n0.748751 0.251249 0.585908 Sb\n0.413921 0.586079 0.251287 Sb\n0.914111 0.085889 0.752291 Sb\n0.085889 0.914111 0.247709 Sb\n0.586079 0.413921 0.748713 Sb\n",
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"density": 7.605760575430916,
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"formula_full": "Ca1 Ce1 Fe8 Sb24",
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{
"id": "mp-1236032",
"created_at": "2022-09-04T14:46:18.995115Z",
"structure_string": "Li1 Zn4 Sn4 O8\n1.0\n3.288186 -0.272967 0.671766\n0.810378 9.043276 0.547598\n-0.222010 0.144465 9.359966\nLi Zn Sn O\n1 4 4 8\ndirect\n0.645287 0.542640 0.265698 Li\n0.576370 0.001370 0.338358 Zn\n0.383453 0.968462 0.715154 Zn\n0.204333 0.788484 0.112082 Zn\n0.781502 0.208734 0.901294 Zn\n0.938381 0.278444 0.559775 Sn\n0.153665 0.293385 0.163777 Sn\n0.835694 0.652386 0.864201 Sn\n0.023709 0.713094 0.478761 Sn\n0.483226 0.850113 0.543458 O\n0.259543 0.309717 0.938116 O\n0.717208 0.665741 0.095975 O\n0.492221 0.175031 0.461439 O\n0.869315 0.090064 0.731423 O\n0.668780 0.149344 0.142630 O\n0.104222 0.888460 0.292628 O\n0.313508 0.810742 0.885131 O\n",
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{
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"updated_at": "2021-11-28T01:37:19.240000Z",
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]
}