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{
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"results": [
{
"id": "mp-1076473",
"created_at": "2022-09-04T14:40:37.468196Z",
"structure_string": "Ba4 Sr28 Mn4 Fe28 O80\n1.0\n-0.003408 0.016031 11.267288\n11.524766 -0.005972 -0.003581\n-5.768710 15.907649 -5.609495\nBa Sr Mn Fe O\n4 28 4 28 80\ndirect\n0.308469 0.062646 0.114201 Ba\n0.308218 0.561780 0.113533 Ba\n0.807401 0.063064 0.114160 Ba\n0.056434 0.800998 0.113230 Ba\n0.305928 0.061695 0.608987 Sr\n0.306508 0.559767 0.608219 Sr\n0.806306 0.063725 0.608703 Sr\n0.805777 0.561688 0.108831 Sr\n0.806924 0.561989 0.608223 Sr\n0.197896 0.436953 0.391790 Sr\n0.197309 0.436831 0.889481 Sr\n0.197817 0.937467 0.392937 Sr\n0.197800 0.937600 0.890881 Sr\n0.697164 0.436576 0.391191 Sr\n0.697354 0.437400 0.889429 Sr\n0.697425 0.936982 0.391396 Sr\n0.697996 0.938536 0.891532 Sr\n0.054976 0.297544 0.108114 Sr\n0.056626 0.297270 0.609620 Sr\n0.055414 0.795751 0.607859 Sr\n0.555900 0.296903 0.108215 Sr\n0.557775 0.298142 0.609717 Sr\n0.557335 0.794438 0.108436 Sr\n0.556406 0.796191 0.607633 Sr\n0.448033 0.206385 0.393958 Sr\n0.447417 0.202647 0.890094 Sr\n0.448563 0.705473 0.393442 Sr\n0.448482 0.700750 0.890591 Sr\n0.948813 0.206448 0.393411 Sr\n0.946801 0.204570 0.889882 Sr\n0.947789 0.704659 0.391898 Sr\n0.947791 0.702622 0.890285 Sr\n0.110310 0.594740 0.749249 Mn\n0.609001 0.597793 0.749185 Mn\n0.360854 0.404640 0.749499 Mn\n0.359875 0.902757 0.749372 Mn\n0.000784 0.997990 0.993897 Fe\n0.003850 0.000100 0.499863 Fe\n0.000838 0.496850 0.995593 Fe\n0.004489 0.500351 0.501101 Fe\n0.501103 0.998140 0.995757 Fe\n0.504287 0.000337 0.499918 Fe\n0.502743 0.497707 0.996050 Fe\n0.504502 0.500311 0.501327 Fe\n0.252603 0.248773 0.996815 Fe\n0.254729 0.251019 0.501651 Fe\n0.252001 0.746869 0.994446 Fe\n0.253870 0.750287 0.500505 Fe\n0.753349 0.250980 0.998628 Fe\n0.754741 0.250260 0.500456 Fe\n0.749860 0.745790 0.994637 Fe\n0.754442 0.749820 0.499587 Fe\n0.110898 0.095088 0.253867 Fe\n0.107689 0.087277 0.749478 Fe\n0.105746 0.589195 0.251030 Fe\n0.610517 0.092191 0.252332 Fe\n0.608553 0.090237 0.749684 Fe\n0.611513 0.591417 0.252145 Fe\n0.358683 0.409493 0.252247 Fe\n0.363153 0.910527 0.254013 Fe\n0.857471 0.411105 0.250555 Fe\n0.858275 0.410866 0.749435 Fe\n0.857253 0.906823 0.252258 Fe\n0.857065 0.909420 0.749190 Fe\n0.124503 0.121475 0.491672 O\n0.121847 0.122102 0.988989 O\n0.124703 0.622283 0.492088 O\n0.122194 0.619804 0.988447 O\n0.625168 0.122067 0.492078 O\n0.622510 0.123366 0.989817 O\n0.624958 0.622631 0.492555 O\n0.624779 0.621547 0.992296 O\n0.128498 0.373121 0.003849 O\n0.132364 0.377699 0.507525 O\n0.128933 0.875667 0.001682 O\n0.132775 0.878323 0.508374 O\n0.632659 0.378065 0.007198 O\n0.633487 0.377266 0.508162 O\n0.627833 0.874409 0.004163 O\n0.633841 0.878124 0.509254 O\n0.375052 0.119575 0.492535 O\n0.373795 0.119933 0.989773 O\n0.374603 0.620601 0.492373 O\n0.375679 0.620018 0.991084 O\n0.874829 0.119250 0.491930 O\n0.874129 0.120012 0.989148 O\n0.874456 0.619692 0.491511 O\n0.871230 0.615720 0.989471 O\n0.383360 0.376252 0.004773 O\n0.382893 0.380729 0.508100 O\n0.382231 0.876280 0.003791 O\n0.383380 0.881174 0.508814 O\n0.881596 0.379180 0.006381 O\n0.882692 0.380124 0.508184 O\n0.877728 0.877106 0.001004 O\n0.883516 0.880951 0.509321 O\n0.076328 0.096357 0.142446 O\n0.082192 0.095704 0.641088 O\n0.073856 0.586878 0.139753 O\n0.075542 0.586634 0.635448 O\n0.576268 0.097747 0.142033 O\n0.581550 0.096507 0.640696 O\n0.583139 0.596243 0.142672 O\n0.574736 0.587468 0.635263 O\n0.440479 0.401847 0.360381 O\n0.441251 0.412981 0.864133 O\n0.443695 0.901418 0.362053 O\n0.438478 0.913094 0.862586 O\n0.940754 0.403548 0.358868 O\n0.941117 0.404292 0.858994 O\n0.940217 0.901616 0.361088 O\n0.939841 0.904155 0.858421 O\n0.331300 0.305091 0.139747 O\n0.325708 0.297898 0.635010 O\n0.333536 0.805666 0.141554 O\n0.325126 0.799333 0.636335 O\n0.830967 0.303298 0.139024 O\n0.832273 0.294733 0.640026 O\n0.825028 0.795745 0.141117 O\n0.830937 0.793978 0.640509 O\n0.193027 0.210356 0.361529 O\n0.190786 0.203948 0.858034 O\n0.190867 0.705636 0.359324 O\n0.190354 0.700188 0.862959 O\n0.694708 0.207302 0.360703 O\n0.690119 0.205681 0.858778 O\n0.694267 0.707269 0.361129 O\n0.687716 0.700554 0.863413 O\n0.447538 0.060139 0.260139 O\n0.440699 0.054635 0.749379 O\n0.446799 0.558842 0.259289 O\n0.439523 0.562416 0.749192 O\n0.946558 0.055244 0.258634 O\n0.936175 0.058868 0.749338 O\n0.935519 0.561675 0.251787 O\n0.934074 0.561485 0.749288 O\n0.187191 0.440666 0.250720 O\n0.190282 0.442677 0.749608 O\n0.198105 0.951682 0.258310 O\n0.183382 0.936174 0.749396 O\n0.687048 0.439950 0.250355 O\n0.691188 0.442151 0.749604 O\n0.687452 0.941569 0.250231 O\n0.686189 0.939472 0.749623 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mn-O-Sr",
"density": 4.874836226602177,
"density_atomic": 0.0696897191965022,
"volume": 2066.3019116774904,
"volume_molar": 8.641361781096483,
"formula_full": "Ba4 Sr28 Mn4 Fe28 O80",
"formula_reduced": "BaSr7MnFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1065.68949318,
"energy_per_atom": -7.400621480416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -940.88949318,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.6592772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.813000Z",
"spacegroup": 1
},
{
"id": "mp-707854",
"created_at": "2022-09-04T14:41:28.587254Z",
"structure_string": "Cs4 H96 Ru4 S8 O80\n1.0\n12.474673 0.000000 0.000000\n0.000000 12.474673 0.000000\n0.000000 0.000000 12.474673\nCs H Ru S O\n4 96 4 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.219195 0.508388 0.229459 H\n0.780805 0.008388 0.270541 H\n0.280805 0.491612 0.729459 H\n0.719195 0.991612 0.770541 H\n0.229459 0.219195 0.508388 H\n0.270541 0.780805 0.008388 H\n0.729459 0.280805 0.491612 H\n0.770541 0.719195 0.991612 H\n0.508388 0.229459 0.219195 H\n0.008388 0.270541 0.780805 H\n0.491612 0.729459 0.280805 H\n0.991612 0.770541 0.719195 H\n0.780805 0.491612 0.770541 H\n0.219195 0.991612 0.729459 H\n0.719195 0.508388 0.270541 H\n0.280805 0.008388 0.229459 H\n0.770541 0.780805 0.491612 H\n0.729459 0.219195 0.991612 H\n0.270541 0.719195 0.508388 H\n0.229459 0.280805 0.008388 H\n0.491612 0.770541 0.780805 H\n0.991612 0.729459 0.219195 H\n0.508388 0.270541 0.719195 H\n0.008388 0.229459 0.280805 H\n0.181792 0.627585 0.220555 H\n0.818208 0.127585 0.279445 H\n0.318208 0.372415 0.720555 H\n0.681792 0.872415 0.779445 H\n0.220555 0.181792 0.627585 H\n0.279445 0.818208 0.127585 H\n0.720555 0.318208 0.372415 H\n0.779445 0.681792 0.872415 H\n0.627585 0.220555 0.181792 H\n0.127585 0.279445 0.818208 H\n0.372415 0.720555 0.318208 H\n0.872415 0.779445 0.681792 H\n0.818208 0.372415 0.779445 H\n0.181792 0.872415 0.720555 H\n0.681792 0.627585 0.279445 H\n0.318208 0.127585 0.220555 H\n0.779445 0.818208 0.372415 H\n0.720555 0.181792 0.872415 H\n0.279445 0.681792 0.627585 H\n0.220555 0.318208 0.127585 H\n0.372415 0.779445 0.818208 H\n0.872415 0.720555 0.181792 H\n0.627585 0.279445 0.681792 H\n0.127585 0.220555 0.318208 H\n0.476505 0.710006 0.937304 H\n0.523495 0.210006 0.562696 H\n0.023495 0.289994 0.437304 H\n0.976505 0.789994 0.062696 H\n0.937304 0.476505 0.710006 H\n0.562696 0.523495 0.210006 H\n0.437304 0.023495 0.289994 H\n0.062696 0.976505 0.789994 H\n0.710006 0.937304 0.476505 H\n0.210006 0.562696 0.523495 H\n0.289994 0.437304 0.023495 H\n0.789994 0.062696 0.976505 H\n0.523495 0.289994 0.062696 H\n0.476505 0.789994 0.437304 H\n0.976505 0.710006 0.562696 H\n0.023495 0.210006 0.937304 H\n0.062696 0.523495 0.289994 H\n0.437304 0.476505 0.789994 H\n0.562696 0.976505 0.710006 H\n0.937304 0.023495 0.210006 H\n0.289994 0.062696 0.523495 H\n0.789994 0.437304 0.476505 H\n0.710006 0.562696 0.976505 H\n0.210006 0.937304 0.023495 H\n0.527751 0.705865 0.062805 H\n0.472249 0.205865 0.437195 H\n0.972249 0.294135 0.562805 H\n0.027751 0.794135 0.937195 H\n0.062805 0.527751 0.705865 H\n0.437195 0.472249 0.205865 H\n0.562805 0.972249 0.294135 H\n0.937195 0.027751 0.794135 H\n0.705865 0.062805 0.527751 H\n0.205865 0.437195 0.472249 H\n0.294135 0.562805 0.972249 H\n0.794135 0.937195 0.027751 H\n0.472249 0.294135 0.937195 H\n0.527751 0.794135 0.562805 H\n0.027751 0.705865 0.437195 H\n0.972249 0.205865 0.062805 H\n0.937195 0.472249 0.294135 H\n0.562805 0.527751 0.794135 H\n0.437195 0.027751 0.705865 H\n0.062805 0.972249 0.205865 H\n0.294135 0.937195 0.472249 H\n0.794135 0.562805 0.527751 H\n0.705865 0.437195 0.027751 H\n0.205865 0.062805 0.972249 H\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.173794 0.826206 0.326206 S\n0.826206 0.326206 0.173794 S\n0.326206 0.173794 0.826206 S\n0.673794 0.673794 0.673794 S\n0.826206 0.173794 0.673794 S\n0.173794 0.673794 0.826206 S\n0.673794 0.826206 0.173794 S\n0.326206 0.326206 0.326206 S\n0.243353 0.756647 0.256647 O\n0.756647 0.256647 0.243353 O\n0.256647 0.243353 0.756647 O\n0.743353 0.743353 0.743353 O\n0.756647 0.243353 0.743353 O\n0.243353 0.743353 0.756647 O\n0.743353 0.756647 0.243353 O\n0.256647 0.256647 0.256647 O\n0.064111 0.778875 0.333801 O\n0.935889 0.278875 0.166199 O\n0.435889 0.221125 0.833801 O\n0.564111 0.721125 0.666199 O\n0.333801 0.064111 0.778875 O\n0.166199 0.935889 0.278875 O\n0.833801 0.435889 0.221125 O\n0.666199 0.564111 0.721125 O\n0.778875 0.333801 0.064111 O\n0.278875 0.166199 0.935889 O\n0.221125 0.833801 0.435889 O\n0.721125 0.666199 0.564111 O\n0.935889 0.221125 0.666199 O\n0.064111 0.721125 0.833801 O\n0.564111 0.778875 0.166199 O\n0.435889 0.278875 0.333801 O\n0.666199 0.935889 0.221125 O\n0.833801 0.064111 0.721125 O\n0.166199 0.564111 0.778875 O\n0.333801 0.435889 0.278875 O\n0.221125 0.666199 0.935889 O\n0.721125 0.833801 0.064111 O\n0.778875 0.166199 0.564111 O\n0.278875 0.333801 0.435889 O\n0.156598 0.553268 0.209277 O\n0.843402 0.053268 0.290723 O\n0.343402 0.446732 0.709277 O\n0.656598 0.946732 0.790723 O\n0.209277 0.156598 0.553268 O\n0.290723 0.843402 0.053268 O\n0.709277 0.343402 0.446732 O\n0.790723 0.656598 0.946732 O\n0.553268 0.209277 0.156598 O\n0.053268 0.290723 0.843402 O\n0.446732 0.709277 0.343402 O\n0.946732 0.790723 0.656598 O\n0.843402 0.446732 0.790723 O\n0.156598 0.946732 0.709277 O\n0.656598 0.553268 0.290723 O\n0.343402 0.053268 0.209277 O\n0.790723 0.843402 0.446732 O\n0.709277 0.156598 0.946732 O\n0.290723 0.656598 0.553268 O\n0.209277 0.343402 0.053268 O\n0.446732 0.790723 0.843402 O\n0.946732 0.709277 0.156598 O\n0.553268 0.290723 0.656598 O\n0.053268 0.209277 0.343402 O\n0.502127 0.663594 0.999587 O\n0.497873 0.163594 0.500413 O\n0.997873 0.336406 0.499587 O\n0.002127 0.836406 0.000413 O\n0.999587 0.502127 0.663594 O\n0.500413 0.497873 0.163594 O\n0.499587 0.997873 0.336406 O\n0.000413 0.002127 0.836406 O\n0.663594 0.999587 0.502127 O\n0.163594 0.500413 0.497873 O\n0.336406 0.499587 0.997873 O\n0.836406 0.000413 0.002127 O\n0.497873 0.336406 0.000413 O\n0.502127 0.836406 0.499587 O\n0.002127 0.663594 0.500413 O\n0.997873 0.163594 0.999587 O\n0.000413 0.497873 0.336406 O\n0.499587 0.502127 0.836406 O\n0.500413 0.002127 0.663594 O\n0.999587 0.997873 0.163594 O\n0.336406 0.000413 0.497873 O\n0.836406 0.499587 0.502127 O\n0.663594 0.500413 0.002127 O\n0.163594 0.999587 0.997873 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"H",
"Ru",
"S",
"O"
],
"chemical_system": "Cs-H-O-Ru-S",
"density": 2.197600218187411,
"density_atomic": 0.09890396851863925,
"volume": 1941.2770071386574,
"volume_molar": 6.088876766219021,
"formula_full": "Cs4 H96 Ru4 S8 O80",
"formula_reduced": "CsH24Ru(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1065.80343953,
"energy_per_atom": -5.5510595808854175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1010.84343953,
"band_gap": 0.4185999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.007013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.477000Z",
"spacegroup": 205
},
{
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{
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}