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{
"id": "mp-1019610",
"created_at": "2022-09-04T14:39:41.302330Z",
"structure_string": "Cs16 Mg8 Si40 O96\n1.0\n13.897752 0.000000 0.000000\n0.000000 13.910412 0.000000\n0.000000 0.000000 13.923183\nCs Mg Si O\n16 8 40 96\ndirect\n0.854451 0.628245 0.137800 Cs\n0.145549 0.128245 0.362200 Cs\n0.645549 0.371755 0.637800 Cs\n0.354451 0.871755 0.862200 Cs\n0.145549 0.371755 0.862200 Cs\n0.854451 0.871755 0.637800 Cs\n0.354451 0.628245 0.362200 Cs\n0.645549 0.128245 0.137800 Cs\n0.611359 0.883574 0.395572 Cs\n0.388641 0.383574 0.104428 Cs\n0.888641 0.116426 0.895572 Cs\n0.111359 0.616426 0.604428 Cs\n0.388641 0.116426 0.604428 Cs\n0.611359 0.616426 0.895572 Cs\n0.111359 0.883574 0.104428 Cs\n0.888641 0.383574 0.395572 Cs\n0.069229 0.877742 0.837930 Mg\n0.930771 0.377742 0.662070 Mg\n0.430771 0.122258 0.337930 Mg\n0.569229 0.622258 0.162070 Mg\n0.930771 0.122258 0.162070 Mg\n0.069229 0.622258 0.337930 Mg\n0.569229 0.877742 0.662070 Mg\n0.430771 0.377742 0.837930 Mg\n0.400188 0.626492 0.666812 Si\n0.599812 0.126492 0.833188 Si\n0.099812 0.373508 0.166812 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O\n0.298177 0.401729 0.351777 O\n0.701823 0.901729 0.148223 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Si",
"O"
],
"chemical_system": "Cs-Mg-O-Si",
"density": 3.0724202256555344,
"density_atomic": 0.05944247729279669,
"volume": 2691.6778587790955,
"volume_molar": 10.131039341339447,
"formula_full": "Cs16 Mg8 Si40 O96",
"formula_reduced": "Cs2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1221.58927531,
"energy_per_atom": -7.634932970687499,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1155.63727531,
"band_gap": 4.478400000000001,
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"total_magnetization": 0.0660005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.974000Z",
"spacegroup": 61
},
{
"id": "mp-1076459",
"created_at": "2022-09-04T14:41:21.321905Z",
"structure_string": "La28 Sm4 Cr4 Fe28 O80\n1.0\n0.002800 -0.002818 11.080286\n11.753929 -0.002801 0.003925\n-5.882006 15.924573 -5.546061\nLa Sm Cr Fe O\n28 4 4 28 80\ndirect\n0.300091 0.065236 0.114542 La\n0.304907 0.063118 0.610684 La\n0.304906 0.563165 0.610842 La\n0.804881 0.064284 0.611282 La\n0.801915 0.566208 0.113048 La\n0.804838 0.563358 0.610947 La\n0.192998 0.435151 0.388081 La\n0.192049 0.435131 0.889353 La\n0.192047 0.936038 0.387029 La\n0.188837 0.936177 0.887196 La\n0.693023 0.436938 0.388081 La\n0.693468 0.935883 0.389073 La\n0.688906 0.933606 0.885184 La\n0.054840 0.298560 0.112392 La\n0.055217 0.298364 0.611666 La\n0.054611 0.797630 0.610733 La\n0.555447 0.296012 0.111878 La\n0.555422 0.298631 0.612827 La\n0.547259 0.799783 0.112575 La\n0.554901 0.797303 0.610311 La\n0.443986 0.202705 0.389082 La\n0.445003 0.203561 0.889854 La\n0.441342 0.700927 0.386353 La\n0.438131 0.700048 0.886657 La\n0.942142 0.201176 0.387422 La\n0.941474 0.204315 0.888354 La\n0.942768 0.701718 0.387787 La\n0.943795 0.701162 0.887246 La\n0.299611 0.566504 0.109895 Sm\n0.799928 0.066022 0.110735 Sm\n0.688462 0.435835 0.891436 Sm\n0.055901 0.794747 0.112809 Sm\n0.000566 0.998372 0.002000 Cr\n0.000065 0.501912 0.000725 Cr\n0.501730 0.999424 0.000409 Cr\n0.752818 0.751581 0.001020 Cr\n0.005023 0.999926 0.499713 Fe\n0.004980 0.499634 0.499767 Fe\n0.504624 0.999905 0.499557 Fe\n0.504197 0.500956 0.000811 Fe\n0.504658 0.499904 0.499503 Fe\n0.255009 0.251202 0.001885 Fe\n0.254747 0.249607 0.499744 Fe\n0.252866 0.750970 0.000793 Fe\n0.254879 0.749587 0.499416 Fe\n0.755015 0.248837 0.000225 Fe\n0.754844 0.250379 0.499990 Fe\n0.754448 0.749691 0.499247 Fe\n0.108783 0.101839 0.250089 Fe\n0.112753 0.104502 0.750703 Fe\n0.113999 0.604797 0.250378 Fe\n0.112015 0.601679 0.749744 Fe\n0.615505 0.102919 0.251610 Fe\n0.612297 0.106129 0.750602 Fe\n0.608387 0.602758 0.248291 Fe\n0.612435 0.600935 0.749895 Fe\n0.361229 0.398619 0.248645 Fe\n0.364923 0.395974 0.750498 Fe\n0.359359 0.895015 0.249224 Fe\n0.361491 0.896673 0.747943 Fe\n0.862003 0.394463 0.249005 Fe\n0.858847 0.396206 0.749556 Fe\n0.863285 0.898207 0.249020 Fe\n0.861438 0.896504 0.748059 Fe\n0.115237 0.116474 0.477214 O\n0.113322 0.116637 0.979384 O\n0.114985 0.616174 0.477003 O\n0.115655 0.617540 0.982468 O\n0.615007 0.117057 0.476994 O\n0.615015 0.114730 0.979709 O\n0.614282 0.617295 0.476581 O\n0.614323 0.618235 0.975400 O\n0.137538 0.388544 0.023798 O\n0.137790 0.383312 0.522918 O\n0.134732 0.883186 0.025127 O\n0.137728 0.883477 0.522511 O\n0.634240 0.380508 0.018644 O\n0.637039 0.383875 0.522460 O\n0.639622 0.886085 0.026166 O\n0.637840 0.884219 0.521816 O\n0.365244 0.110281 0.477588 O\n0.365408 0.109544 0.978541 O\n0.364855 0.609652 0.476163 O\n0.364964 0.612143 0.980611 O\n0.865487 0.110771 0.477422 O\n0.863364 0.107348 0.980454 O\n0.865249 0.610186 0.476913 O\n0.859142 0.607200 0.974407 O\n0.385814 0.392383 0.025324 O\n0.387521 0.388337 0.521990 O\n0.384894 0.891180 0.021400 O\n0.388286 0.888665 0.522596 O\n0.882579 0.391163 0.018859 O\n0.888069 0.389199 0.522690 O\n0.890169 0.892102 0.030561 O\n0.887106 0.888384 0.521297 O\n0.105847 0.125467 0.146810 O\n0.090430 0.114945 0.639853 O\n0.113973 0.623801 0.146357 O\n0.090956 0.614710 0.639913 O\n0.613705 0.121427 0.146913 O\n0.591437 0.115277 0.639480 O\n0.594784 0.616420 0.139117 O\n0.589844 0.613018 0.639273 O\n0.450176 0.385627 0.358845 O\n0.460692 0.387643 0.861197 O\n0.449460 0.884961 0.359987 O\n0.457932 0.876036 0.853619 O\n0.951242 0.384307 0.359962 O\n0.960725 0.378362 0.854682 O\n0.950733 0.885654 0.360019 O\n0.959834 0.878888 0.854219 O\n0.344237 0.273800 0.139547 O\n0.341856 0.274747 0.639605 O\n0.342706 0.774569 0.138844 O\n0.340355 0.774539 0.637955 O\n0.842542 0.273959 0.138040 O\n0.837080 0.275691 0.638410 O\n0.867632 0.770621 0.146516 O\n0.839696 0.774635 0.637780 O\n0.199572 0.222698 0.360826 O\n0.205388 0.223880 0.862094 O\n0.201041 0.726711 0.361505 O\n0.201827 0.722682 0.861509 O\n0.701600 0.226398 0.361772 O\n0.701894 0.227334 0.861815 O\n0.699668 0.723326 0.359228 O\n0.712536 0.727478 0.854794 O\n0.423169 0.067350 0.251228 O\n0.419704 0.071675 0.751023 O\n0.414175 0.569876 0.244161 O\n0.419219 0.568257 0.749367 O\n0.913189 0.070092 0.244923 O\n0.919472 0.070933 0.750567 O\n0.921191 0.567121 0.249615 O\n0.919406 0.567130 0.748739 O\n0.169319 0.431453 0.250414 O\n0.172799 0.430481 0.750832 O\n0.165516 0.927180 0.245630 O\n0.170455 0.931469 0.749600 O\n0.669616 0.431787 0.249613 O\n0.667832 0.429264 0.756623 O\n0.670518 0.928843 0.250237 O\n0.670183 0.933194 0.748514 O\n",
"nsites": 144,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.0399444285902275,
"density_atomic": 0.06944442363638652,
"volume": 2073.6006213254664,
"volume_molar": 8.671885292809318,
"formula_full": "La28 Sm4 Cr4 Fe28 O80",
"formula_reduced": "La7SmCrFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1221.61174905,
"energy_per_atom": -8.483414923958334,
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"band_gap": 0.8537999999999997,
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"total_magnetization": 128.0247171,
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"updated_at": "2021-11-28T01:35:18.185000Z",
"spacegroup": 1
},
{
"id": "mp-23857",
"created_at": "2022-09-04T14:42:42.122641Z",
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H\n0.612286 0.816315 0.073158 H\n0.073158 0.998241 0.612286 H\n0.880667 0.977601 0.186833 H\n0.522399 0.313167 0.045101 H\n0.045101 0.619333 0.522399 H\n0.522399 0.045101 0.619333 H\n0.313167 0.619333 0.045101 H\n0.313167 0.045101 0.522399 H\n0.045101 0.313167 0.619333 H\n0.186833 0.880667 0.977601 H\n0.977601 0.186833 0.880667 H\n0.454899 0.880667 0.186833 H\n0.977601 0.454899 0.186833 H\n0.454899 0.977601 0.880667 H\n0.186833 0.977601 0.454899 H\n0.880667 0.186833 0.454899 H\n0.880667 0.454899 0.977601 H\n0.045101 0.522399 0.313167 H\n0.619333 0.045101 0.313167 H\n0.619333 0.522399 0.045101 H\n0.522399 0.619333 0.313167 H\n0.313167 0.522399 0.619333 H\n0.619333 0.313167 0.522399 H\n0.186833 0.454899 0.880667 H\n0.454899 0.186833 0.977601 H\n0.977601 0.880667 0.454899 H\n0.119333 0.022399 0.813167 H\n0.477601 0.686833 0.954899 H\n0.954899 0.380667 0.477601 H\n0.477601 0.954899 0.380667 H\n0.686833 0.380667 0.954899 H\n0.686833 0.954899 0.477601 H\n0.954899 0.686833 0.380667 H\n0.813167 0.119333 0.022399 H\n0.022399 0.813167 0.119333 H\n0.545101 0.119333 0.813167 H\n0.022399 0.545101 0.813167 H\n0.545101 0.022399 0.119333 H\n0.813167 0.022399 0.545101 H\n0.119333 0.813167 0.545101 H\n0.119333 0.545101 0.022399 H\n0.954899 0.477601 0.686833 H\n0.380667 0.954899 0.686833 H\n0.380667 0.477601 0.954899 H\n0.477601 0.380667 0.686833 H\n0.686833 0.477601 0.380667 H\n0.380667 0.686833 0.477601 H\n0.813167 0.545101 0.119333 H\n0.545101 0.813167 0.022399 H\n0.022399 0.119333 0.545101 H\n0.951101 0.990024 0.146330 N\n0.509976 0.353670 0.087455 N\n0.087455 0.548899 0.509976 N\n0.509976 0.087455 0.548899 N\n0.353670 0.548899 0.087455 N\n0.353670 0.087455 0.509976 N\n0.087455 0.353670 0.548899 N\n0.146330 0.951101 0.990024 N\n0.990024 0.146330 0.951101 N\n0.412545 0.951101 0.146330 N\n0.990024 0.412545 0.146330 N\n0.412545 0.990024 0.951101 N\n0.146330 0.990024 0.412545 N\n0.951101 0.146330 0.412545 N\n0.951101 0.412545 0.990024 N\n0.087455 0.509976 0.353670 N\n0.548899 0.087455 0.353670 N\n0.548899 0.509976 0.087455 N\n0.509976 0.548899 0.353670 N\n0.353670 0.509976 0.548899 N\n0.548899 0.353670 0.509976 N\n0.146330 0.412545 0.951101 N\n0.412545 0.146330 0.990024 N\n0.990024 0.951101 0.412545 N\n0.048899 0.009975 0.853670 N\n0.490024 0.646330 0.912545 N\n0.912545 0.451101 0.490024 N\n0.490024 0.912545 0.451101 N\n0.646330 0.451101 0.912545 N\n0.646330 0.912545 0.490024 N\n0.912545 0.646330 0.451101 N\n0.853670 0.048899 0.009975 N\n0.009975 0.853670 0.048899 N\n0.587455 0.048899 0.853670 N\n0.009975 0.587455 0.853670 N\n0.587455 0.009975 0.048899 N\n0.853670 0.009975 0.587455 N\n0.048899 0.853670 0.587455 N\n0.048899 0.587455 0.009975 N\n0.912545 0.490024 0.646330 N\n0.451101 0.912545 0.646330 N\n0.451101 0.490024 0.912545 N\n0.490024 0.451101 0.646330 N\n0.646330 0.490024 0.451101 N\n0.451101 0.646330 0.490024 N\n0.853670 0.587455 0.048899 N\n0.587455 0.853670 0.009975 N\n0.009975 0.048899 0.587455 N\n0.190464 0.190464 0.190464 Cl\n0.309536 0.309536 0.571393 Cl\n0.571393 0.309536 0.309536 Cl\n0.309536 0.571393 0.309536 Cl\n0.928607 0.190464 0.190464 Cl\n0.190464 0.928607 0.190464 Cl\n0.190464 0.190464 0.928607 Cl\n0.309536 0.309536 0.309536 Cl\n0.809536 0.809536 0.809536 Cl\n0.690464 0.690464 0.428607 Cl\n0.428607 0.690464 0.690464 Cl\n0.690464 0.428607 0.690464 Cl\n0.071393 0.809536 0.809536 Cl\n0.809536 0.071393 0.809536 Cl\n0.809536 0.809536 0.071393 Cl\n0.690464 0.690464 0.690464 Cl\n0.750000 0.095420 0.404580 Cl\n0.404580 0.095420 0.250000 Cl\n0.250000 0.750000 0.404580 Cl\n0.404580 0.250000 0.750000 Cl\n0.095420 0.750000 0.250000 Cl\n0.095420 0.250000 0.404580 Cl\n0.250000 0.095420 0.750000 Cl\n0.404580 0.750000 0.095420 Cl\n0.095420 0.404580 0.750000 Cl\n0.750000 0.404580 0.250000 Cl\n0.750000 0.250000 0.095420 Cl\n0.250000 0.404580 0.095420 Cl\n0.250000 0.904580 0.595420 Cl\n0.595420 0.904580 0.750000 Cl\n0.750000 0.250000 0.595420 Cl\n0.595420 0.750000 0.250000 Cl\n0.904580 0.250000 0.750000 Cl\n0.904580 0.750000 0.595420 Cl\n0.750000 0.904580 0.250000 Cl\n0.595420 0.250000 0.904580 Cl\n0.904580 0.595420 0.250000 Cl\n0.250000 0.595420 0.750000 Cl\n0.250000 0.750000 0.904580 Cl\n0.750000 0.595420 0.904580 Cl\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Co",
"Cu"
],
"chemical_system": "Cl-Co-Cu-H-N",
"density": 1.9245994907983826,
"density_atomic": 0.08939339700531249,
"volume": 2774.254120640049,
"volume_molar": 6.736672910687257,
"formula_full": "Co8 Cu8 H144 N48 Cl40",
"formula_reduced": "CoCuH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1221.68940062,
"energy_per_atom": -4.926166937983871,
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"energy_uncorrected": -1179.80140062,
"band_gap": 0.4956,
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"is_magnetic": false,
"total_magnetization": 8.0000006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.055000Z",
"spacegroup": 228
},
{
"id": "mp-1247636",
"created_at": "2022-09-04T14:43:52.043269Z",
"structure_string": "Sr12 Ca20 Mn32 O96\n1.0\n10.892349 0.000784 -0.004058\n0.001099 15.306377 -0.001334\n-0.004006 -0.000941 10.790813\nSr Ca Mn O\n12 20 32 96\ndirect\n0.015235 0.124704 0.496940 Sr\n0.015216 0.124804 0.996837 Sr\n0.015991 0.625310 0.497509 Sr\n0.484764 0.375296 0.003060 Sr\n0.484783 0.375196 0.503164 Sr\n0.484008 0.874690 0.002491 Sr\n0.232063 0.375466 0.245691 Sr\n0.232124 0.375518 0.745808 Sr\n0.232267 0.874503 0.246808 Sr\n0.267937 0.124534 0.254308 Sr\n0.267876 0.124482 0.754191 Sr\n0.267732 0.625497 0.253191 Sr\n0.021872 0.625057 0.994655 Ca\n0.522914 0.124743 0.495576 Ca\n0.522771 0.124829 0.995905 Ca\n0.522302 0.625290 0.496155 Ca\n0.523291 0.625182 0.995600 Ca\n0.478127 0.874943 0.505345 Ca\n0.977086 0.375257 0.004423 Ca\n0.977229 0.375171 0.504095 Ca\n0.977698 0.874710 0.003845 Ca\n0.976709 0.874818 0.504400 Ca\n0.226343 0.874671 0.744466 Ca\n0.729987 0.374963 0.246495 Ca\n0.729794 0.374998 0.746191 Ca\n0.729627 0.875022 0.246944 Ca\n0.728264 0.875033 0.745156 Ca\n0.273656 0.625329 0.755535 Ca\n0.770013 0.125037 0.253505 Ca\n0.770206 0.125002 0.753808 Ca\n0.770373 0.624978 0.253056 Ca\n0.771736 0.624967 0.754845 Ca\n0.997157 0.998227 0.250947 Mn\n0.997997 0.997683 0.751052 Mn\n0.996996 0.499372 0.248941 Mn\n0.998868 0.500321 0.751537 Mn\n0.503004 0.000628 0.251059 Mn\n0.501132 0.999679 0.748463 Mn\n0.502843 0.501773 0.249053 Mn\n0.502003 0.502317 0.748948 Mn\n0.250281 0.999188 0.998391 Mn\n0.250614 0.998589 0.501222 Mn\n0.249386 0.501411 0.998778 Mn\n0.249719 0.500812 0.501609 Mn\n0.749839 0.999567 0.999674 Mn\n0.748390 0.998995 0.499563 Mn\n0.751610 0.501005 0.000437 Mn\n0.750161 0.500433 0.500326 Mn\n0.249901 0.250041 0.999866 Mn\n0.250099 0.249959 0.500134 Mn\n0.249704 0.749409 0.996942 Mn\n0.250296 0.750591 0.503058 Mn\n0.750128 0.250167 0.999926 Mn\n0.749872 0.249833 0.500074 Mn\n0.751422 0.749355 0.000191 Mn\n0.748578 0.750645 0.499809 Mn\n0.997172 0.251560 0.250850 Mn\n0.997352 0.251769 0.750997 Mn\n0.997087 0.750766 0.249009 Mn\n0.999553 0.750191 0.751545 Mn\n0.502828 0.248440 0.249150 Mn\n0.502648 0.248231 0.749003 Mn\n0.502913 0.749234 0.250991 Mn\n0.500447 0.749809 0.748455 Mn\n0.103045 0.268572 0.105382 O\n0.103015 0.268464 0.605545 O\n0.102155 0.767343 0.101957 O\n0.104957 0.771551 0.606446 O\n0.610827 0.265562 0.107523 O\n0.610798 0.265505 0.607626 O\n0.610418 0.766288 0.108177 O\n0.604519 0.769592 0.602500 O\n0.396955 0.231427 0.394619 O\n0.396985 0.231535 0.894456 O\n0.397844 0.732656 0.398043 O\n0.395042 0.728448 0.893555 O\n0.889173 0.234437 0.392475 O\n0.889202 0.234494 0.892375 O\n0.889582 0.733711 0.391824 O\n0.895481 0.730407 0.897501 O\n0.140925 0.235682 0.357640 O\n0.140935 0.235644 0.857429 O\n0.141000 0.735272 0.358559 O\n0.145736 0.730352 0.851849 O\n0.644898 0.230128 0.355509 O\n0.644789 0.230151 0.855462 O\n0.645822 0.729373 0.354673 O\n0.645117 0.730161 0.853950 O\n0.359075 0.264317 0.142360 O\n0.359065 0.264355 0.642571 O\n0.358999 0.764727 0.141441 O\n0.354263 0.769647 0.648152 O\n0.855102 0.269871 0.144491 O\n0.855211 0.269848 0.644538 O\n0.854178 0.770626 0.145327 O\n0.854883 0.769838 0.646051 O\n0.358907 0.486320 0.141627 O\n0.357326 0.487172 0.644410 O\n0.359191 0.984621 0.142231 O\n0.356026 0.978953 0.646254 O\n0.854224 0.479436 0.145263 O\n0.855200 0.480498 0.645626 O\n0.855074 0.980070 0.144562 O\n0.854874 0.979806 0.644928 O\n0.141093 0.013679 0.358373 O\n0.142674 0.012827 0.855591 O\n0.140808 0.515378 0.357769 O\n0.143973 0.521046 0.853747 O\n0.645776 0.020563 0.354737 O\n0.644800 0.019501 0.854373 O\n0.644925 0.519929 0.355438 O\n0.645125 0.520193 0.855073 O\n0.398423 0.016905 0.397434 O\n0.397546 0.019002 0.894942 O\n0.396359 0.519042 0.395243 O\n0.394460 0.520965 0.893155 O\n0.889161 0.015416 0.392611 O\n0.889812 0.014921 0.892153 O\n0.889535 0.516426 0.391716 O\n0.894917 0.520092 0.897724 O\n0.101577 0.483094 0.102567 O\n0.102454 0.480997 0.605059 O\n0.103640 0.980957 0.104758 O\n0.105539 0.979034 0.606846 O\n0.610838 0.484583 0.107389 O\n0.610187 0.485078 0.607847 O\n0.610465 0.983573 0.108285 O\n0.605083 0.979907 0.602277 O\n0.001481 0.375319 0.288009 O\n0.001580 0.376223 0.789477 O\n0.001737 0.874681 0.288244 O\n0.009125 0.873718 0.789090 O\n0.510879 0.375044 0.277194 O\n0.510487 0.375331 0.776975 O\n0.510605 0.874965 0.287024 O\n0.511736 0.874720 0.779395 O\n0.498518 0.124681 0.211992 O\n0.498419 0.123777 0.710523 O\n0.498263 0.625319 0.211757 O\n0.490875 0.626282 0.710911 O\n0.989120 0.124956 0.222807 O\n0.989512 0.124669 0.723025 O\n0.989394 0.625035 0.212977 O\n0.988263 0.625280 0.720606 O\n0.245332 0.124794 0.027836 O\n0.246366 0.124176 0.528513 O\n0.237877 0.625220 0.029227 O\n0.246295 0.625935 0.538299 O\n0.742751 0.124873 0.037222 O\n0.741998 0.124319 0.537820 O\n0.741139 0.625152 0.037990 O\n0.741679 0.625672 0.538335 O\n0.254667 0.375206 0.472164 O\n0.253633 0.375824 0.971487 O\n0.262123 0.874780 0.470774 O\n0.253705 0.874065 0.961702 O\n0.757248 0.375127 0.462778 O\n0.758001 0.375681 0.962180 O\n0.758861 0.874848 0.462010 O\n0.758321 0.874328 0.961666 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.7506367304119905,
"density_atomic": 0.08893483995026888,
"volume": 1799.0699717846207,
"volume_molar": 6.771407879485134,
"formula_full": "Sr12 Ca20 Mn32 O96",
"formula_reduced": "Sr3Ca5Mn8O24",
"formula_anonymous": "A3B5C8D24",
"energy": -1221.9098941,
"energy_per_atom": -7.636936838125,
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"band_gap": 0.1762999999999999,
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"total_magnetization": 96.000012,
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"updated_at": "2021-11-28T01:36:18.877000Z",
"spacegroup": 2
},
{
"id": "mp-667292",
"created_at": "2022-09-04T14:42:56.189098Z",
"structure_string": "K16 Mg8 Si40 O96\n1.0\n13.835580 0.000000 0.000000\n0.000000 13.239934 0.000000\n0.000000 0.414549 13.350313\nK Mg Si O\n16 8 40 96\ndirect\n0.389150 0.405377 0.114646 K\n0.889150 0.094623 0.885354 K\n0.140387 0.124833 0.367931 K\n0.131648 0.353957 0.853557 K\n0.640387 0.375167 0.632069 K\n0.110850 0.905377 0.114646 K\n0.395835 0.148287 0.629129 K\n0.359613 0.624833 0.367931 K\n0.631648 0.146043 0.146443 K\n0.604165 0.851713 0.370871 K\n0.895835 0.351713 0.370871 K\n0.868352 0.646043 0.146443 K\n0.368352 0.853957 0.853557 K\n0.104165 0.648287 0.629129 K\n0.610850 0.594623 0.885354 K\n0.859613 0.875167 0.632069 K\n0.570478 0.889451 0.642917 Mg\n0.065151 0.869002 0.814527 Mg\n0.929522 0.389451 0.642917 Mg\n0.565151 0.630998 0.185473 Mg\n0.934849 0.130998 0.185473 Mg\n0.429522 0.110549 0.357083 Mg\n0.070478 0.610549 0.357083 Mg\n0.434849 0.369002 0.814527 Mg\n0.319818 0.568422 0.890751 Si\n0.861592 0.375782 0.869163 Si\n0.889085 0.162732 0.607432 Si\n0.815355 0.596531 0.643553 Si\n0.901728 0.850279 0.323268 Si\n0.150876 0.186635 0.094171 Si\n0.857414 0.630844 0.423720 Si\n0.403861 0.902955 0.149941 Si\n0.401728 0.649721 0.676732 Si\n0.184645 0.403469 0.356447 Si\n0.389085 0.337268 0.392568 Si\n0.903861 0.597045 0.850059 Si\n0.096139 0.402955 0.149941 Si\n0.680182 0.431578 0.109249 Si\n0.315355 0.903469 0.356447 Si\n0.349124 0.686635 0.094171 Si\n0.110953 0.636411 0.900703 Si\n0.684645 0.096531 0.643553 Si\n0.142586 0.369156 0.576280 Si\n0.849124 0.813365 0.905829 Si\n0.357414 0.869156 0.576280 Si\n0.138408 0.624218 0.130837 Si\n0.610915 0.662732 0.607432 Si\n0.650876 0.313365 0.905829 Si\n0.642586 0.130844 0.423720 Si\n0.859893 0.052475 0.408651 Si\n0.640107 0.552475 0.408651 Si\n0.889047 0.363589 0.099297 Si\n0.180182 0.068422 0.890751 Si\n0.110915 0.837268 0.392568 Si\n0.140107 0.947525 0.591349 Si\n0.361592 0.124218 0.130837 Si\n0.359893 0.447525 0.591349 Si\n0.819818 0.931578 0.109249 Si\n0.610953 0.863589 0.099297 Si\n0.389047 0.136411 0.900703 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O\n0.756788 0.320995 0.850080 O\n0.381506 0.233544 0.828956 O\n0.747217 0.085677 0.389302 O\n0.341040 0.651752 0.977136 O\n0.431705 0.395823 0.670094 O\n0.628985 0.538494 0.092120 O\n0.108484 0.366354 0.267867 O\n0.939598 0.349550 0.786470 O\n0.480687 0.362725 0.314943 O\n0.841040 0.848248 0.022863 O\n0.752783 0.585677 0.389302 O\n0.792198 0.139087 0.677745 O\n0.857566 0.926598 0.405348 O\n0.399136 0.165194 0.019374 O\n0.100864 0.665194 0.019374 O\n0.148818 0.336314 0.457086 O\n0.109533 0.927667 0.474561 O\n0.899136 0.334806 0.980626 O\n0.600864 0.834806 0.980626 O\n0.371015 0.461506 0.907880 O\n0.158960 0.151752 0.977136 O\n0.243212 0.679005 0.149920 O\n0.894711 0.274232 0.559966 O\n0.299093 0.055275 0.884363 O\n0.317000 0.021871 0.371032 O\n0.857696 0.870996 0.211706 O\n0.980687 0.137275 0.685057 O\n0.366769 0.762549 0.643835 O\n0.642304 0.370996 0.211706 O\n0.060402 0.650450 0.213530 O\n0.357566 0.573402 0.594652 O\n0.568295 0.604177 0.329906 O\n0.707802 0.639087 0.677745 O\n0.073537 0.122542 0.156888 O\n0.817000 0.478129 0.628968 O\n0.370428 0.810399 0.078965 O\n0.943179 0.556152 0.396816 O\n0.891516 0.633646 0.732133 O\n0.391516 0.866354 0.267867 O\n0.560402 0.849550 0.786470 O\n0.743212 0.820995 0.850080 O\n0.256788 0.179005 0.149920 O\n0.556821 0.056152 0.396816 O\n0.799093 0.444725 0.115637 O\n0.056821 0.443848 0.603184 O\n0.700907 0.944725 0.115637 O\n0.871015 0.038494 0.092120 O\n0.931705 0.104177 0.329906 O\n0.642434 0.426598 0.405348 O\n0.683000 0.978129 0.628968 O\n0.019313 0.862725 0.314943 O\n0.247217 0.414323 0.610698 O\n0.200907 0.555275 0.884363 O\n0.658960 0.348248 0.022863 O\n0.573537 0.377458 0.843112 O\n0.443179 0.943848 0.603184 O\n0.835905 0.498978 0.877115 O\n0.866769 0.737451 0.356165 O\n0.605289 0.774232 0.559966 O\n0.439598 0.150450 0.213530 O\n0.164095 0.501022 0.122885 O\n0.484081 0.065130 0.873396 O\n0.394711 0.225768 0.440034 O\n0.183000 0.521871 0.371032 O\n0.870428 0.689601 0.921035 O\n0.351182 0.836314 0.457086 O\n0.881506 0.266456 0.171044 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"K",
"Mg",
"Si",
"O"
],
"chemical_system": "K-Mg-O-Si",
"density": 2.3625212477469737,
"density_atomic": 0.06542524304864761,
"volume": 2445.5392528084362,
"volume_molar": 9.204613509073518,
"formula_full": "K16 Mg8 Si40 O96",
"formula_reduced": "K2MgSi5O12",
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"energy": -1222.05329718,
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"band_gap": 4.8799,
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"total_magnetization": 0.0209246,
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"updated_at": "2021-11-28T01:36:00.371000Z",
"spacegroup": 14
},
{
"id": "mp-686128",
"created_at": "2022-09-04T14:45:13.400265Z",
"structure_string": "Bi30 Ru32 O110\n1.0\n6.337399 0.011499 3.678204\n2.123407 6.006669 3.678031\n0.099143 0.068155 58.679951\nBi Ru O\n30 32 110\ndirect\n0.461375 0.501092 0.004562 Bi\n0.474390 0.511214 0.064333 Bi\n0.474451 0.999705 0.064334 Bi\n0.501069 0.501736 0.124420 Bi\n0.507564 0.505327 0.185911 Bi\n0.507579 -0.000156 0.185906 Bi\n0.523150 0.500029 0.247090 Bi\n0.501998 0.500802 0.311701 Bi\n0.502487 0.501161 0.374392 Bi\n0.502041 0.003509 0.311705 Bi\n0.005023 0.507213 0.310064 Bi\n0.501123 0.500177 0.437250 Bi\n0.000122 0.500197 0.562435 Bi\n0.500095 0.500272 0.499917 Bi\n0.501132 0.000616 0.437254 Bi\n0.500297 0.000132 0.562428 Bi\n0.000780 0.501210 0.437089 Bi\n0.500303 0.500138 0.562430 Bi\n0.000049 0.499930 0.687513 Bi\n0.500052 0.500087 0.624973 Bi\n0.499814 0.000023 0.687527 Bi\n0.499792 0.499945 0.687527 Bi\n0.998927 0.498454 0.813032 Bi\n0.499926 0.499872 0.750043 Bi\n0.498337 0.999130 0.812906 Bi\n0.498364 0.499354 0.812911 Bi\n0.496349 0.498333 0.875878 Bi\n0.493778 0.994058 0.939441 Bi\n0.493749 0.496673 0.939445 Bi\n0.991817 0.489626 0.941119 Bi\n0.994301 0.998205 0.001146 Ru\n0.501711 0.997932 0.000300 Ru\n0.999493 0.998537 0.125461 Ru\n0.996109 0.003255 0.062181 Ru\n0.503162 0.999524 0.124713 Ru\n0.005749 0.002349 0.248970 Ru\n0.994293 0.498376 0.001144 Ru\n0.001649 0.999565 0.312400 Ru\n0.503267 0.000441 0.249469 Ru\n0.999516 0.498284 0.125458 Ru\n0.000015 0.000284 0.499949 Ru\n0.999488 -0.000110 0.187595 Ru\n0.005755 0.500126 0.248970 Ru\n0.500006 0.000039 0.499987 Ru\n-0.000153 -0.000059 0.625047 Ru\n0.500038 0.001011 0.374742 Ru\n0.000793 0.000066 0.437379 Ru\n0.000425 0.500438 0.374704 Ru\n0.999748 0.999882 0.687565 Ru\n0.499812 -0.000109 0.625051 Ru\n0.000447 0.001507 0.374703 Ru\n0.000093 0.000022 0.562481 Ru\n0.000010 0.500086 0.499949 Ru\n-0.000153 0.499840 0.625048 Ru\n0.499996 0.999758 0.750060 Ru\n0.500402 0.998691 0.875282 Ru\n0.999762 0.499985 0.750077 Ru\n0.999231 0.999908 0.812625 Ru\n0.999751 0.999678 0.750077 Ru\n0.999062 0.998466 0.875317 Ru\n0.999036 0.499975 0.875318 Ru\n0.998915 0.001022 0.937381 Ru\n0.094281 0.058781 0.084093 O\n0.088616 0.684261 0.005359 O\n0.669635 0.074534 0.009991 O\n0.094277 0.674181 0.084092 O\n0.336505 0.331024 0.114484 O\n0.085962 0.050474 0.210038 O\n0.337389 0.913927 0.041842 O\n0.084178 0.682680 0.131302 O\n0.669626 0.675922 0.009990 O\n0.675108 0.073247 0.084796 O\n0.672090 0.077026 0.134486 O\n0.921649 0.313530 0.039371 O\n0.600935 0.633350 0.079045 O\n0.336495 0.916570 0.114485 O\n0.085967 0.683248 0.210042 O\n0.332121 0.921890 0.165514 O\n0.338303 0.330713 0.238868 O\n0.078285 0.074165 0.334080 O\n0.087290 0.665468 0.260219 O\n0.913706 0.322095 0.117761 O\n0.671332 0.077705 0.209153 O\n0.672122 0.674985 0.134483 O\n0.921643 0.949834 0.039371 O\n0.909755 0.322110 0.165307 O\n0.625311 0.644290 0.198271 O\n0.384883 0.382539 0.293756 O\n0.078307 0.674906 0.334078 O\n0.674347 0.079440 0.259222 O\n0.338283 0.920051 0.238867 O\n0.329679 0.328712 0.364851 O\n0.078030 0.077728 0.458938 O\n0.080197 0.670306 0.384901 O\n0.329169 0.923496 0.290481 O\n0.669227 0.081870 0.333376 O\n0.926409 0.309487 0.244326 O\n0.909722 0.945675 0.165310 O\n0.674359 0.672436 0.259220 O\n0.626830 0.628305 0.327071 O\n0.670069 0.079949 0.384767 O\n0.377001 0.376146 0.421332 O\n0.920863 0.334330 0.291271 O\n0.329646 0.922846 0.364853 O\n0.078046 0.672714 0.458938 O\n0.078633 0.079008 0.583877 O\n0.329055 0.328340 0.490159 O\n0.329854 0.921269 0.415955 O\n0.078577 0.671239 0.509867 O\n0.671034 0.079337 0.458780 O\n0.670046 0.671843 0.384765 O\n0.920653 0.324492 0.366296 O\n0.920854 0.914618 0.291271 O\n0.329034 0.921360 0.490158 O\n0.921041 0.330594 0.416133 O\n0.670391 0.079338 0.509896 O\n0.375541 0.374729 0.546874 O\n0.078634 0.671333 0.583877 O\n0.624799 0.625598 0.453001 O\n0.078956 0.079578 0.708868 O\n0.329493 0.328837 0.615136 O\n0.329875 0.920519 0.541139 O\n0.078789 0.671087 0.634880 O\n0.670550 0.079314 0.583849 O\n0.921606 0.327720 0.490367 O\n0.921032 0.919341 0.416131 O\n0.670378 0.671070 0.509897 O\n0.375436 0.374573 0.671925 O\n0.624421 0.625267 0.578133 O\n0.329495 0.920596 0.615133 O\n0.078971 0.670514 0.708863 O\n0.921234 0.329263 0.541125 O\n0.670389 0.079365 0.634899 O\n0.079852 0.081691 0.833784 O\n0.330037 0.329391 0.740054 O\n0.078739 0.672064 0.759645 O\n0.329259 0.920688 0.666175 O\n0.921144 0.328758 0.615168 O\n0.669765 0.079704 0.708850 O\n0.670381 0.671047 0.634898 O\n0.921245 0.920529 0.541122 O\n0.079845 0.668192 0.833780 O\n0.671058 0.079012 0.759767 O\n0.624342 0.625160 0.703169 O\n0.330017 0.920189 0.740054 O\n0.374817 0.374056 0.797135 O\n0.921316 0.328539 0.666155 O\n0.330553 0.329057 0.865207 O\n0.081017 0.085098 0.958768 O\n0.329081 0.920602 0.791221 O\n0.079855 0.676078 0.883502 O\n0.668547 0.079971 0.833935 O\n0.920948 0.329111 0.740106 O\n0.671034 0.671812 0.759764 O\n0.921321 0.920913 0.666155 O\n0.921833 0.327572 0.791076 O\n0.621047 0.621990 0.829383 O\n0.369333 0.368371 0.924241 O\n0.330543 0.918764 0.865207 O\n0.081001 0.663776 0.958770 O\n0.671754 0.077119 0.884787 O\n0.330341 0.330175 0.990763 O\n0.330093 0.918654 0.916579 O\n0.918918 0.329753 0.865197 O\n0.668352 0.079262 0.959137 O\n0.921850 0.921991 0.791075 O\n0.671730 0.672862 0.884784 O\n0.603305 0.607161 0.960300 O\n0.922887 0.324306 0.915854 O\n0.330345 0.913342 0.990763 O\n0.922902 0.925972 0.915855 O\n0.915510 0.333345 0.989724 O\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-O-Ru",
"density": 8.390758813418225,
"density_atomic": 0.07716207676767685,
"volume": 2229.0742707439763,
"volume_molar": 7.8045343156480085,
"formula_full": "Bi30 Ru32 O110",
"formula_reduced": "Bi15Ru16O55",
"formula_anonymous": "A15B16C55",
"energy": -1222.07008075,
"energy_per_atom": -7.1050586090116274,
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"energy_uncorrected": -1146.50008075,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.3871118,
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"updated_at": "2021-11-28T01:36:58.985000Z",
"spacegroup": 8
},
{
"id": "mp-1199974",
"created_at": "2022-09-04T14:42:04.521778Z",
"structure_string": "Al24 Pb40 F152\n1.0\n0.000000 0.000000 7.311965\n20.479415 0.000000 -0.000000\n-0.000000 20.479415 0.000000\nAl Pb F\n24 40 152\ndirect\n0.757156 0.750000 0.750000 Al\n0.242844 0.250000 0.250000 Al\n0.251969 0.750000 0.750000 Al\n0.748031 0.250000 0.250000 Al\n0.746866 0.250000 0.750000 Al\n0.746866 0.750000 0.250000 Al\n0.253134 0.750000 0.250000 Al\n0.253134 0.250000 0.750000 Al\n0.990812 0.833080 0.508529 Al\n0.990812 0.666920 0.991471 Al\n0.990812 0.508529 0.666920 Al\n0.990812 0.991471 0.833080 Al\n0.009188 0.166920 0.491471 Al\n0.009188 0.333080 0.008529 Al\n0.009188 0.491471 0.333080 Al\n0.009188 0.008529 0.166920 Al\n0.505641 0.991213 0.334725 Al\n0.505641 0.508787 0.165275 Al\n0.505641 0.334725 0.508787 Al\n0.505641 0.165275 0.991213 Al\n0.494359 0.008787 0.665275 Al\n0.494359 0.491213 0.834725 Al\n0.494359 0.665275 0.491213 Al\n0.494359 0.834725 0.008787 Al\n0.988768 0.914551 0.673251 Pb\n0.988768 0.585449 0.826749 Pb\n0.988768 0.673251 0.585449 Pb\n0.988768 0.826749 0.914551 Pb\n0.011232 0.085449 0.326749 Pb\n0.011232 0.414551 0.173251 Pb\n0.011232 0.326749 0.414551 Pb\n0.011232 0.173251 0.085449 Pb\n0.493865 0.826269 0.609990 Pb\n0.493865 0.673731 0.890010 Pb\n0.493865 0.609990 0.673731 Pb\n0.493865 0.890010 0.826269 Pb\n0.506135 0.173731 0.390010 Pb\n0.506135 0.326269 0.109990 Pb\n0.506135 0.390010 0.326269 Pb\n0.506135 0.109990 0.173731 Pb\n0.997643 0.111479 0.668903 Pb\n0.997643 0.388521 0.831097 Pb\n0.997643 0.668903 0.388521 Pb\n0.997643 0.831097 0.111479 Pb\n0.002357 0.888521 0.331097 Pb\n0.002357 0.611479 0.168903 Pb\n0.002357 0.331097 0.611479 Pb\n0.002357 0.168903 0.888521 Pb\n0.505533 0.829232 0.411459 Pb\n0.505533 0.670768 0.088541 Pb\n0.505533 0.411459 0.670768 Pb\n0.505533 0.088541 0.829232 Pb\n0.494467 0.170768 0.588541 Pb\n0.494467 0.329232 0.911459 Pb\n0.494467 0.588541 0.329232 Pb\n0.494467 0.911459 0.170768 Pb\n0.754218 0.017799 0.492609 Pb\n0.754218 0.482201 0.007391 Pb\n0.754218 0.492609 0.482201 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F\n0.173512 0.347147 0.943286 F\n0.173512 0.556714 0.347147 F\n0.173512 0.943286 0.152853 F\n0.817027 0.809459 0.566919 F\n0.817027 0.690541 0.933081 F\n0.817027 0.566919 0.690541 F\n0.817027 0.933081 0.809459 F\n0.182973 0.190541 0.433081 F\n0.182973 0.309459 0.066919 F\n0.182973 0.433081 0.309459 F\n0.182973 0.066919 0.190541 F\n0.022134 0.747250 0.486629 F\n0.022134 0.752750 0.013371 F\n0.022134 0.486629 0.752750 F\n0.022134 0.013371 0.747250 F\n0.977866 0.252750 0.513371 F\n0.977866 0.247250 0.986629 F\n0.977866 0.513371 0.247250 F\n0.977866 0.986629 0.252750 F\n0.959125 0.918750 0.533570 F\n0.959125 0.581250 0.966430 F\n0.959125 0.533570 0.581250 F\n0.959125 0.966430 0.918750 F\n0.040875 0.081250 0.466430 F\n0.040875 0.418750 0.033570 F\n0.040875 0.466430 0.418750 F\n0.040875 0.033570 0.081250 F\n0.485155 0.971277 0.422612 F\n0.485155 0.528723 0.077388 F\n0.485155 0.422612 0.528723 F\n0.485155 0.077388 0.971277 F\n0.514845 0.028723 0.577388 F\n0.514845 0.471277 0.922612 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"elements": [
"Al",
"Pb",
"F"
],
"chemical_system": "Al-F-Pb",
"density": 6.402051029414362,
"density_atomic": 0.07043435692048923,
"volume": 3066.685200857793,
"volume_molar": 8.550004604710418,
"formula_full": "Al24 Pb40 F152",
"formula_reduced": "Al3Pb5F19",
"formula_anonymous": "A3B5C19",
"energy": -1222.093467,
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"updated_at": "2021-11-28T01:35:31.462000Z",
"spacegroup": 85
},
{
"id": "mp-1247663",
"created_at": "2022-09-04T14:46:00.157885Z",
"structure_string": "Ca32 Ti12 Mn20 O88\n1.0\n10.932562 -0.037064 -0.135601\n-0.051009 15.602211 0.035711\n-0.131854 0.025351 10.946598\nCa Ti Mn O\n32 12 20 88\ndirect\n0.979835 0.116206 0.519399 Ca\n0.982014 0.117494 0.019139 Ca\n0.012143 0.625496 0.506493 Ca\n0.004633 0.624592 0.991445 Ca\n0.542191 0.119567 0.487079 Ca\n0.541702 0.122669 0.986474 Ca\n0.524706 0.623847 0.504152 Ca\n0.528242 0.623713 0.001525 Ca\n0.498496 0.390287 0.001200 Ca\n0.496058 0.391966 0.504568 Ca\n0.504948 0.855779 0.992747 Ca\n0.500175 0.854806 0.494714 Ca\n0.966178 0.389621 0.997869 Ca\n0.963141 0.388241 0.507625 Ca\n0.967336 0.866119 0.007435 Ca\n0.968206 0.866759 0.507968 Ca\n0.239023 0.398433 0.260562 Ca\n0.235264 0.399014 0.756113 Ca\n0.233725 0.858725 0.261147 Ca\n0.230883 0.859222 0.758592 Ca\n0.726357 0.388427 0.254831 Ca\n0.729049 0.389127 0.755951 Ca\n0.725159 0.863090 0.243767 Ca\n0.727313 0.861599 0.745210 Ca\n0.223358 0.118483 0.219734 Ca\n0.225851 0.117894 0.721357 Ca\n0.275609 0.627687 0.270950 Ca\n0.267391 0.627278 0.754156 Ca\n0.773694 0.120328 0.253994 Ca\n0.772952 0.122848 0.754082 Ca\n0.757019 0.624293 0.254965 Ca\n0.767993 0.623322 0.756268 Ca\n0.991060 0.989995 0.260191 Ti\n0.989868 0.992485 0.759874 Ti\n0.998492 0.502195 0.254894 Ti\n0.237306 0.989339 0.006075 Ti\n0.236104 0.991981 0.505194 Ti\n0.249541 0.509506 0.010647 Ti\n0.264775 0.240025 0.930373 Ti\n0.262728 0.235257 0.432811 Ti\n0.251759 0.744374 0.009425 Ti\n0.985045 0.256744 0.272977 Ti\n0.989381 0.256899 0.770755 Ti\n0.000107 0.743504 0.251836 Ti\n0.001395 0.502284 0.749742 Mn\n0.502324 0.993098 0.228324 Mn\n0.503326 0.992396 0.728430 Mn\n0.497716 0.502644 0.256399 Mn\n0.496413 0.504009 0.754675 Mn\n0.250879 0.506899 0.506597 Mn\n0.744112 0.996405 0.991995 Mn\n0.744779 0.994920 0.492257 Mn\n0.748012 0.501610 0.004367 Mn\n0.747188 0.502749 0.506441 Mn\n0.250629 0.748896 0.508401 Mn\n0.746332 0.251851 0.008237 Mn\n0.744661 0.251182 0.506203 Mn\n0.751494 0.746426 0.999770 Mn\n0.750737 0.746470 0.501224 Mn\n0.001081 0.748484 0.751402 Mn\n0.510342 0.253103 0.255660 Mn\n0.514184 0.254310 0.754157 Mn\n0.498443 0.745685 0.254455 Mn\n0.498181 0.745244 0.752318 Mn\n0.109567 0.777370 0.109819 O\n0.109563 0.777022 0.606652 O\n0.560001 0.253707 0.088308 O\n0.580362 0.253740 0.586869 O\n0.608032 0.761935 0.113720 O\n0.612155 0.761414 0.610473 O\n0.390948 0.177907 0.357218 O\n0.391164 0.180499 0.853253 O\n0.397382 0.728824 0.404172 O\n0.390360 0.728077 0.908922 O\n0.917067 0.241333 0.420900 O\n0.929939 0.243192 0.920377 O\n0.898602 0.729495 0.390233 O\n0.894202 0.733072 0.895466 O\n0.171275 0.253054 0.290315 O\n0.173809 0.252332 0.786053 O\n0.149739 0.736665 0.356718 O\n0.147002 0.734347 0.860249 O\n0.659218 0.225985 0.351816 O\n0.661880 0.225778 0.854164 O\n0.643734 0.728335 0.356803 O\n0.643610 0.726306 0.860968 O\n0.352191 0.762433 0.154078 O\n0.351473 0.767839 0.650723 O\n0.855565 0.272646 0.162539 O\n0.856709 0.270556 0.660773 O\n0.860509 0.771210 0.144156 O\n0.861785 0.772550 0.643928 O\n0.356312 0.486900 0.147446 O\n0.353640 0.486764 0.648855 O\n0.364011 0.035967 0.108103 O\n0.365678 0.035856 0.608128 O\n0.862131 0.479429 0.143484 O\n0.859895 0.478026 0.645939 O\n0.861430 0.979219 0.148954 O\n0.860472 0.979257 0.647733 O\n0.167733 0.014701 0.352008 O\n0.170407 0.016323 0.855055 O\n0.151214 0.516094 0.354975 O\n0.146920 0.516806 0.859020 O\n0.635728 0.028090 0.346510 O\n0.634241 0.030029 0.845420 O\n0.641899 0.519358 0.360477 O\n0.640002 0.521861 0.862982 O\n0.393410 0.518005 0.403978 O\n0.388245 0.517628 0.903508 O\n0.896012 0.013105 0.396181 O\n0.894286 0.014921 0.895748 O\n0.901094 0.518088 0.389307 O\n0.896395 0.514237 0.889362 O\n0.113469 0.468504 0.105239 O\n0.108628 0.476301 0.603295 O\n0.109179 0.984777 0.108586 O\n0.109618 0.983925 0.609005 O\n0.606287 0.486031 0.121186 O\n0.605372 0.488222 0.620885 O\n0.602164 0.982480 0.082325 O\n0.602602 0.981331 0.582016 O\n0.013283 0.376286 0.293065 O\n0.016410 0.376233 0.784589 O\n0.014622 0.876165 0.294602 O\n0.017515 0.879669 0.797474 O\n0.492300 0.377733 0.286967 O\n0.497150 0.379034 0.783645 O\n0.498097 0.870464 0.281506 O\n0.500712 0.869609 0.781449 O\n0.487511 0.624849 0.215549 O\n0.481868 0.625348 0.715714 O\n0.998590 0.130420 0.231719 O\n0.999748 0.128444 0.730833 O\n0.999513 0.624872 0.210059 O\n0.993626 0.622203 0.717005 O\n0.185222 0.167613 0.028989 O\n0.184053 0.158637 0.526684 O\n0.226698 0.624798 0.048507 O\n0.229828 0.631569 0.540545 O\n0.756723 0.127014 0.041444 O\n0.755370 0.125671 0.538046 O\n0.753403 0.623687 0.041530 O\n0.750761 0.624571 0.540439 O\n0.290488 0.340905 0.491932 O\n0.286203 0.350220 0.977964 O\n0.281290 0.882660 0.474296 O\n0.281790 0.879868 0.976084 O\n0.746300 0.376592 0.470180 O\n0.745176 0.376697 0.970576 O\n0.752003 0.869745 0.458763 O\n0.748854 0.870380 0.960600 O\n",
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.8813204095470413,
"density_atomic": 0.08141946553478661,
"volume": 1866.8754333084848,
"volume_molar": 7.396438579453742,
"formula_full": "Ca32 Ti12 Mn20 O88",
"formula_reduced": "Ca8Ti3Mn5O22",
"formula_anonymous": "A3B5C8D22",
"energy": -1222.26313622,
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"band_gap": 0.1391999999999997,
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"updated_at": "2021-11-28T01:37:20.764000Z",
"spacegroup": 1
},
{
"id": "mp-1199218",
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"structure_string": "K16 Mn16 Mo24 O96\n1.0\n10.894561 0.000000 0.000000\n0.000000 12.481288 0.000000\n0.000000 0.000000 18.351980\nK Mn Mo O\n16 16 24 96\ndirect\n0.250000 0.500000 0.943955 K\n0.000000 0.496580 0.750000 K\n0.274564 0.151201 0.462060 K\n0.274564 0.848799 0.962060 K\n0.774564 0.151201 0.537940 K\n0.225436 0.151201 0.962060 K\n0.750000 0.500000 0.556045 K\n0.250000 0.500000 0.443955 K\n0.000000 0.503420 0.250000 K\n0.500000 0.496580 0.250000 K\n0.725436 0.151201 0.037940 K\n0.500000 0.503420 0.750000 K\n0.225436 0.848799 0.462060 K\n0.750000 0.500000 0.056045 K\n0.725436 0.848799 0.537940 K\n0.774564 0.848799 0.037940 K\n0.000000 0.833096 0.250000 Mn\n0.500000 0.833096 0.750000 Mn\n0.750000 0.000000 0.714249 Mn\n0.084481 0.324312 0.097040 Mn\n0.000000 0.166904 0.750000 Mn\n0.250000 0.000000 0.785751 Mn\n0.415519 0.675688 0.097040 Mn\n0.500000 0.166904 0.250000 Mn\n0.084481 0.675688 0.597040 Mn\n0.584481 0.675688 0.402960 Mn\n0.584481 0.324312 0.902960 Mn\n0.750000 0.000000 0.214249 Mn\n0.250000 0.000000 0.285751 Mn\n0.415519 0.324312 0.597040 Mn\n0.915519 0.324312 0.402960 Mn\n0.915519 0.675688 0.902960 Mn\n0.219783 0.699567 0.795227 Mo\n0.424053 0.356515 0.087113 Mo\n0.780217 0.699567 0.704773 Mo\n0.547096 0.022796 0.884086 Mo\n0.280217 0.300433 0.795227 Mo\n0.547096 0.977204 0.384086 Mo\n0.075947 0.356515 0.587113 Mo\n0.924053 0.356515 0.912887 Mo\n0.075947 0.643485 0.087113 Mo\n0.424053 0.643485 0.587113 Mo\n0.952904 0.022796 0.384086 Mo\n0.047096 0.022796 0.115914 Mo\n0.575947 0.356515 0.412887 Mo\n0.047096 0.977204 0.615914 Mo\n0.575947 0.643485 0.912887 Mo\n0.219783 0.300433 0.295227 Mo\n0.719783 0.699567 0.204773 Mo\n0.280217 0.699567 0.295227 Mo\n0.924053 0.643485 0.412887 Mo\n0.952904 0.977204 0.884086 Mo\n0.452904 0.977204 0.115914 Mo\n0.452904 0.022796 0.615914 Mo\n0.719783 0.300433 0.704773 Mo\n0.780217 0.300433 0.204773 Mo\n0.059250 0.501244 0.101525 O\n0.772709 0.662744 0.450237 O\n0.803391 0.172554 0.702319 O\n0.392250 0.025630 0.203071 O\n0.036255 0.682945 0.479420 O\n0.392729 0.847306 0.094642 O\n0.618023 0.975003 0.126154 O\n0.938771 0.716355 0.328377 O\n0.463745 0.317055 0.479420 O\n0.675881 0.402416 0.180455 O\n0.606710 0.301484 0.633161 O\n0.803391 0.827446 0.202319 O\n0.892729 0.152694 0.405358 O\n0.824119 0.402416 0.680455 O\n0.648770 0.669143 0.290730 O\n0.559250 0.498756 0.398475 O\n0.088865 0.068784 0.546820 O\n0.536255 0.317055 0.020580 O\n0.963745 0.317055 0.520580 O\n0.561229 0.716355 0.828377 O\n0.411135 0.931216 0.546820 O\n0.324119 0.597584 0.819545 O\n0.393290 0.301484 0.866839 O\n0.588865 0.068784 0.453180 O\n0.963745 0.682945 0.020580 O\n0.036255 0.317055 0.979420 O\n0.851230 0.669143 0.790730 O\n0.911135 0.068784 0.953180 O\n0.607271 0.152694 0.905358 O\n0.175881 0.597584 0.319545 O\n0.227291 0.337256 0.549763 O\n0.648770 0.330857 0.790730 O\n0.324119 0.402416 0.319545 O\n0.881977 0.024997 0.126154 O\n0.196609 0.827446 0.297681 O\n0.381977 0.975003 0.373846 O\n0.175881 0.402416 0.819545 O\n0.196609 0.172554 0.797681 O\n0.061229 0.716355 0.171623 O\n0.893290 0.301484 0.133161 O\n0.107750 0.974370 0.203071 O\n0.727291 0.337256 0.450237 O\n0.536255 0.682945 0.520580 O\n0.106710 0.301484 0.366839 O\n0.881977 0.975003 0.626154 O\n0.893290 0.698516 0.633161 O\n0.061229 0.283645 0.671623 O\n0.351230 0.330857 0.709270 O\n0.107271 0.152694 0.094642 O\n0.911135 0.931216 0.453180 O\n0.940750 0.501244 0.398475 O\n0.607271 0.847306 0.405358 O\n0.588865 0.931216 0.953180 O\n0.148770 0.330857 0.209270 O\n0.727291 0.662744 0.950237 O\n0.393290 0.698516 0.366839 O\n0.411135 0.068784 0.046820 O\n0.772709 0.337256 0.950237 O\n0.938771 0.283645 0.828377 O\n0.303391 0.827446 0.797681 O\n0.107271 0.847306 0.594642 O\n0.892250 0.025630 0.796929 O\n0.303391 0.172554 0.297681 O\n0.118023 0.024997 0.373846 O\n0.148770 0.669143 0.709270 O\n0.438771 0.283645 0.171623 O\n0.463745 0.682945 0.979420 O\n0.272709 0.337256 0.049763 O\n0.607750 0.974370 0.796929 O\n0.088865 0.931216 0.046820 O\n0.392250 0.974370 0.703071 O\n0.440750 0.498756 0.101525 O\n0.440750 0.501244 0.601525 O\n0.559250 0.501244 0.898475 O\n0.606710 0.698516 0.133161 O\n0.392729 0.152694 0.594642 O\n0.607750 0.025630 0.296929 O\n0.696609 0.827446 0.702319 O\n0.940750 0.498756 0.898475 O\n0.118023 0.975003 0.873846 O\n0.106710 0.698516 0.866839 O\n0.272709 0.662744 0.549763 O\n0.851230 0.330857 0.290730 O\n0.696609 0.172554 0.202319 O\n0.059250 0.498756 0.601525 O\n0.824119 0.597584 0.180455 O\n0.107750 0.025630 0.703071 O\n0.381977 0.024997 0.873846 O\n0.892729 0.847306 0.905358 O\n0.227291 0.662744 0.049763 O\n0.351230 0.669143 0.209270 O\n0.675881 0.597584 0.680455 O\n0.438771 0.716355 0.671623 O\n0.561229 0.283645 0.328377 O\n0.618023 0.024997 0.626154 O\n0.892250 0.974370 0.296929 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"Mn",
"Mo",
"O"
],
"chemical_system": "K-Mn-Mo-O",
"density": 3.555404569490222,
"density_atomic": 0.06091040979026426,
"volume": 2495.4683530022025,
"volume_molar": 9.886882686779364,
"formula_full": "K16 Mn16 Mo24 O96",
"formula_reduced": "K2Mn2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1224.0378715000002,
"energy_per_atom": -8.052880733552632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.5498715,
"band_gap": 3.0261,
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"is_magnetic": true,
"total_magnetization": 80.0004988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.016000Z",
"spacegroup": 54
},
{
"id": "mp-600224",
"created_at": "2022-09-04T14:39:41.510355Z",
"structure_string": "Mo24 P2 H48 C12 N6 O80\n1.0\n9.799307 -8.390391 0.000000\n9.799307 8.390391 0.000000\n2.615261 0.000000 12.632715\nMo P H C N O\n24 2 48 12 6 80\ndirect\n0.981239 0.549822 0.757496 Mo\n0.450178 0.242504 0.018761 Mo\n0.198120 0.421484 0.421376 Mo\n0.952085 0.745275 0.952044 Mo\n0.242504 0.018761 0.450178 Mo\n0.549822 0.757496 0.981239 Mo\n0.578516 0.578624 0.801880 Mo\n0.745275 0.952044 0.952085 Mo\n0.757496 0.981239 0.549822 Mo\n0.254725 0.047956 0.047915 Mo\n0.801880 0.578516 0.578624 Mo\n0.047915 0.254725 0.047956 Mo\n0.018770 0.242488 0.450054 Mo\n0.047956 0.047915 0.254725 Mo\n0.450054 0.018770 0.242488 Mo\n0.578624 0.801880 0.578516 Mo\n0.549946 0.981230 0.757512 Mo\n0.421484 0.421376 0.198120 Mo\n0.981230 0.757512 0.549946 Mo\n0.242488 0.450054 0.018770 Mo\n0.421376 0.198120 0.421484 Mo\n0.018761 0.450178 0.242504 Mo\n0.952044 0.952085 0.745275 Mo\n0.757512 0.549946 0.981230 Mo\n0.765457 0.765457 0.765457 P\n0.234543 0.234543 0.234543 P\n0.631084 0.624322 0.240588 H\n0.739718 0.848378 0.322629 H\n0.258668 0.676471 0.152967 H\n0.388364 0.658451 0.283775 H\n0.845754 0.846387 0.214277 H\n0.677371 0.260282 0.151622 H\n0.368916 0.375678 0.759412 H\n0.831561 0.307884 0.209451 H\n0.611636 0.341549 0.716225 H\n0.214277 0.845754 0.846387 H\n0.692187 0.168859 0.791323 H\n0.322629 0.739718 0.848378 H\n0.375678 0.759412 0.368916 H\n0.209451 0.831561 0.307884 H\n0.790549 0.168439 0.692116 H\n0.624322 0.240588 0.631084 H\n0.335940 0.606822 0.716548 H\n0.323529 0.847033 0.741332 H\n0.785723 0.154246 0.153613 H\n0.154246 0.153613 0.785723 H\n0.831141 0.208677 0.307813 H\n0.168859 0.791323 0.692187 H\n0.791323 0.692187 0.168859 H\n0.848378 0.322629 0.739718 H\n0.847033 0.741332 0.323529 H\n0.208677 0.307813 0.831141 H\n0.664060 0.393178 0.283452 H\n0.741332 0.323529 0.847033 H\n0.260282 0.151622 0.677371 H\n0.658451 0.283775 0.388364 H\n0.240588 0.631084 0.624322 H\n0.393178 0.283452 0.664060 H\n0.151622 0.677371 0.260282 H\n0.846387 0.214277 0.845754 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O\n0.541856 0.697911 0.697903 O\n0.856995 0.016968 0.856971 O\n0.153031 0.995481 0.349381 O\n0.650619 0.846969 0.004519 O\n0.778979 0.448690 0.081915 O\n0.040734 0.041187 0.710166 O\n0.657141 0.497672 0.911652 O\n0.779213 0.081612 0.448331 O\n0.493484 0.787124 0.493562 O\n0.846969 0.004519 0.650619 O\n0.342810 0.088292 0.502450 O\n0.081612 0.448331 0.779213 O\n0.502450 0.342810 0.088292 O\n0.787124 0.493562 0.493484 O\n0.657190 0.911708 0.497550 O\n0.004519 0.650619 0.846969 O\n0.458144 0.302089 0.302097 O\n0.448690 0.081915 0.778979 O\n0.697903 0.541856 0.697911 O\n0.710166 0.040734 0.041187 O\n0.506438 0.506516 0.212876 O\n0.132202 0.484332 0.132091 O\n0.362356 0.362206 0.951308 O\n0.081915 0.778979 0.448690 O\n0.983032 0.143029 0.143005 O\n0.342859 0.502328 0.088348 O\n0.918085 0.221021 0.551310 O\n0.695153 0.694937 0.845838 O\n0.826041 0.826041 0.826041 O\n0.951308 0.362356 0.362206 O\n0.995481 0.349381 0.153031 O\n0.697911 0.697903 0.541856 O\n0.221021 0.551310 0.918085 O\n0.153172 0.349244 0.995246 O\n0.484332 0.132091 0.132202 O\n0.088292 0.502450 0.342810 O\n0.016968 0.856971 0.856995 O\n0.173959 0.173959 0.173959 O\n0.302097 0.458144 0.302089 O\n0.911708 0.497550 0.657190 O\n0.515668 0.867909 0.867798 O\n0.867909 0.867798 0.515668 O\n0.004754 0.846828 0.650756 O\n0.048692 0.637644 0.637794 O\n0.551310 0.918085 0.221021 O\n0.143005 0.983032 0.143029 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-P",
"density": 3.1343154683689796,
"density_atomic": 0.08279882796025435,
"volume": 2077.324090656991,
"volume_molar": 7.273219812834535,
"formula_full": "Mo24 P2 H48 C12 N6 O80",
"formula_reduced": "Mo12PH24C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1225.2450075099998,
"energy_per_atom": -7.123517485523255,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1091.27100751,
"band_gap": 2.3325,
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"is_magnetic": false,
"total_magnetization": 0.0035579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.862000Z",
"spacegroup": 148
}
]
}