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{
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{
"id": "mp-1076191",
"created_at": "2022-09-04T14:39:27.107251Z",
"structure_string": "La24 Sm8 V24 Cr8 O80\n1.0\n0.025290 0.012005 11.041952\n11.453580 0.045051 0.026005\n-5.676734 16.048370 -5.515302\nLa Sm V Cr O\n24 8 24 8 80\ndirect\n0.312437 0.063500 0.623804 La\n0.306139 0.563626 0.623653 La\n0.808383 0.064991 0.619253 La\n0.813980 0.560570 0.619908 La\n0.204785 0.437616 0.391261 La\n0.185812 0.436282 0.877582 La\n0.202449 0.936930 0.390179 La\n0.693723 0.437038 0.381958 La\n0.695097 0.936347 0.383377 La\n0.681454 0.943032 0.875295 La\n0.063836 0.298944 0.109108 La\n0.063766 0.310900 0.622818 La\n0.064478 0.814773 0.624397 La\n0.557445 0.304702 0.115751 La\n0.560208 0.317575 0.626658 La\n0.555782 0.811086 0.119227 La\n0.559300 0.811503 0.622194 La\n0.448266 0.194237 0.387973 La\n0.435064 0.186584 0.878962 La\n0.449446 0.696103 0.388756 La\n0.428014 0.680992 0.876456 La\n0.943595 0.195511 0.386537 La\n0.938737 0.189682 0.877658 La\n0.943800 0.696229 0.386604 La\n0.298335 0.060676 0.106299 Sm\n0.300815 0.559170 0.107077 Sm\n0.800830 0.058981 0.104321 Sm\n0.807737 0.561363 0.108525 Sm\n0.190055 0.938729 0.881618 Sm\n0.694392 0.435289 0.883269 Sm\n0.058350 0.797488 0.110363 Sm\n0.944547 0.692135 0.882802 Sm\n0.001683 0.999100 0.497824 V\n0.001161 0.499115 0.497429 V\n0.504866 0.500768 0.502646 V\n0.256815 0.251028 0.001053 V\n0.251849 0.248954 0.498057 V\n0.251143 0.748591 0.497257 V\n0.752448 0.248640 0.498770 V\n0.753199 0.747835 0.499602 V\n0.110712 0.094112 0.247725 V\n0.118323 0.130094 0.750241 V\n0.111049 0.597526 0.246172 V\n0.116420 0.635854 0.752486 V\n0.594686 0.116315 0.247972 V\n0.617977 0.130298 0.750314 V\n0.595603 0.616498 0.245604 V\n0.615736 0.627010 0.755060 V\n0.369014 0.389231 0.250972 V\n0.368442 0.369074 0.753068 V\n0.366210 0.884915 0.248682 V\n0.365545 0.867585 0.753204 V\n0.865643 0.400073 0.246953 V\n0.867798 0.376823 0.753044 V\n0.866152 0.901478 0.245521 V\n0.878265 0.880868 0.753459 V\n0.004957 0.994801 0.999486 Cr\n0.005881 0.503665 0.001745 Cr\n0.503452 0.994812 0.001345 Cr\n0.502575 0.001178 0.500460 Cr\n0.509180 0.501653 0.002452 Cr\n0.254082 0.751970 0.002205 Cr\n0.757198 0.250987 0.002570 Cr\n0.754008 0.750306 0.998294 Cr\n0.110839 0.107228 0.470057 O\n0.114376 0.107075 0.974645 O\n0.110692 0.606888 0.469865 O\n0.114618 0.620706 0.976889 O\n0.613869 0.103398 0.470992 O\n0.612673 0.107984 0.979018 O\n0.614836 0.604188 0.472778 O\n0.617162 0.608014 0.969705 O\n0.142603 0.394515 0.026461 O\n0.137320 0.390544 0.522783 O\n0.141051 0.883784 0.026952 O\n0.137216 0.890070 0.521440 O\n0.644211 0.391106 0.028753 O\n0.636536 0.387929 0.526114 O\n0.642596 0.885434 0.029402 O\n0.633913 0.886999 0.525371 O\n0.367248 0.108485 0.472395 O\n0.361412 0.097800 0.976240 O\n0.370581 0.611203 0.476202 O\n0.366271 0.612475 0.981051 O\n0.864409 0.105410 0.471983 O\n0.866193 0.103645 0.978858 O\n0.863506 0.603987 0.470252 O\n0.866363 0.609885 0.974557 O\n0.397599 0.400954 0.033578 O\n0.388823 0.396221 0.527250 O\n0.388624 0.890819 0.031209 O\n0.388286 0.895704 0.525335 O\n0.895231 0.400817 0.028669 O\n0.890402 0.390972 0.523024 O\n0.896165 0.892807 0.032050 O\n0.890783 0.891105 0.524122 O\n0.090101 0.100601 0.128646 O\n0.069698 0.106225 0.623491 O\n0.086957 0.605444 0.128244 O\n0.064575 0.608061 0.624224 O\n0.584149 0.101570 0.127006 O\n0.566643 0.108177 0.622608 O\n0.593480 0.610545 0.127102 O\n0.575438 0.608621 0.629548 O\n0.433567 0.392906 0.373029 O\n0.453704 0.394865 0.880388 O\n0.435210 0.894741 0.373187 O\n0.449210 0.888327 0.879728 O\n0.939977 0.390457 0.365185 O\n0.949475 0.397559 0.879678 O\n0.937458 0.890985 0.365228 O\n0.964241 0.891771 0.877675 O\n0.319209 0.269948 0.130138 O\n0.316821 0.269731 0.626472 O\n0.315549 0.768261 0.125671 O\n0.312922 0.770967 0.626314 O\n0.833552 0.270769 0.131095 O\n0.821354 0.274408 0.627610 O\n0.864547 0.768937 0.143066 O\n0.819381 0.769782 0.629521 O\n0.193739 0.217394 0.363156 O\n0.202322 0.232804 0.874722 O\n0.196928 0.718019 0.363356 O\n0.204190 0.735131 0.880208 O\n0.695735 0.222836 0.366649 O\n0.703687 0.231337 0.877626 O\n0.692855 0.720781 0.366795 O\n0.731106 0.737541 0.861675 O\n0.402483 0.064453 0.241266 O\n0.449899 0.039581 0.754199 O\n0.403839 0.569236 0.242344 O\n0.444113 0.538552 0.747738 O\n0.916543 0.078129 0.241632 O\n0.943234 0.051084 0.749541 O\n0.919615 0.573526 0.242948 O\n0.941586 0.556820 0.756884 O\n0.167781 0.422200 0.249007 O\n0.196443 0.461604 0.752126 O\n0.166785 0.916619 0.244597 O\n0.195454 0.957503 0.757743 O\n0.681053 0.447008 0.247706 O\n0.694103 0.457196 0.759005 O\n0.683122 0.949591 0.250990 O\n0.698629 0.955504 0.749923 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm-V",
"density": 6.088696158650401,
"density_atomic": 0.07082434842341015,
"volume": 2033.1990792082247,
"volume_molar": 8.502924338954386,
"formula_full": "La24 Sm8 V24 Cr8 O80",
"formula_reduced": "La3SmV3CrO10",
"formula_anonymous": "ABC3D3E10",
"energy": -1262.04099626,
"energy_per_atom": -8.764173585138888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1150.28899626,
"band_gap": 0.0374000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.8366961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.094000Z",
"spacegroup": 1
},
{
"id": "mp-1076505",
"created_at": "2022-09-04T14:42:22.511426Z",
"structure_string": "Sr24 Ca8 Ti8 Mn24 O80\n1.0\n0.009756 -0.017523 11.157483\n11.327867 0.010822 0.009952\n-5.654043 15.848297 -5.607811\nSr Ca Ti Mn O\n24 8 8 24 80\ndirect\n0.307405 0.059555 0.609417 Sr\n0.307571 0.559907 0.609073 Sr\n0.809176 0.061399 0.609280 Sr\n0.809898 0.560007 0.610304 Sr\n0.197845 0.438662 0.390499 Sr\n0.193540 0.436708 0.888988 Sr\n0.194528 0.938921 0.388214 Sr\n0.699111 0.439929 0.389636 Sr\n0.697294 0.439908 0.889814 Sr\n0.701906 0.938675 0.389965 Sr\n0.695269 0.936860 0.888210 Sr\n0.058931 0.295300 0.111663 Sr\n0.058350 0.299411 0.609092 Sr\n0.058693 0.797855 0.609900 Sr\n0.557761 0.300540 0.608717 Sr\n0.557595 0.801026 0.113178 Sr\n0.559973 0.797612 0.609832 Sr\n0.447607 0.201268 0.387743 Sr\n0.441062 0.200543 0.888542 Sr\n0.447496 0.698124 0.387708 Sr\n0.445166 0.699499 0.888956 Sr\n0.947449 0.199428 0.388572 Sr\n0.949187 0.203679 0.889990 Sr\n0.947857 0.699775 0.388460 Sr\n0.301974 0.068416 0.109237 Ca\n0.302848 0.563171 0.109538 Ca\n0.804228 0.065330 0.107873 Ca\n0.803507 0.565957 0.110222 Ca\n0.196029 0.936643 0.892482 Ca\n0.053621 0.798096 0.109575 Ca\n0.550507 0.292577 0.110407 Ca\n0.944934 0.702185 0.891663 Ca\n0.003371 0.998140 0.998099 Ti\n0.005640 0.504290 0.006523 Ti\n0.500228 0.000243 0.001507 Ti\n0.504630 0.999132 0.499060 Ti\n0.503322 0.503477 0.005675 Ti\n0.249243 0.751553 0.002667 Ti\n0.749366 0.251158 0.001463 Ti\n0.757149 0.751008 0.002775 Ti\n0.005019 0.998489 0.499371 Mn\n0.004724 0.500496 0.500021 Mn\n0.505230 0.501621 0.500382 Mn\n0.254989 0.251141 0.001853 Mn\n0.253764 0.248887 0.499276 Mn\n0.254346 0.749795 0.499121 Mn\n0.754010 0.250161 0.499065 Mn\n0.755962 0.748937 0.499715 Mn\n0.104433 0.090343 0.243567 Mn\n0.110637 0.092344 0.750591 Mn\n0.110371 0.595866 0.248255 Mn\n0.112566 0.601954 0.753396 Mn\n0.606549 0.097329 0.245746 Mn\n0.612369 0.097168 0.749940 Mn\n0.610136 0.589959 0.247251 Mn\n0.617251 0.597495 0.751505 Mn\n0.360594 0.402940 0.248549 Mn\n0.363045 0.405102 0.752849 Mn\n0.358381 0.904292 0.246930 Mn\n0.361351 0.904023 0.752622 Mn\n0.854570 0.400504 0.244936 Mn\n0.862535 0.408777 0.754498 Mn\n0.864025 0.906554 0.247169 Mn\n0.864750 0.901962 0.750516 Mn\n0.126379 0.122979 0.493992 O\n0.123218 0.108346 0.990877 O\n0.127683 0.625430 0.492390 O\n0.122124 0.625476 0.987151 O\n0.624747 0.121316 0.492690 O\n0.627224 0.124326 0.993359 O\n0.623747 0.621294 0.492433 O\n0.630292 0.623439 0.992027 O\n0.131613 0.391385 0.011853 O\n0.131927 0.374850 0.504746 O\n0.139530 0.878721 0.016488 O\n0.132035 0.880131 0.507583 O\n0.638673 0.379243 0.013898 O\n0.631028 0.375529 0.504795 O\n0.641232 0.880423 0.012874 O\n0.632140 0.878912 0.507217 O\n0.375923 0.118125 0.491657 O\n0.380175 0.112193 0.991738 O\n0.376180 0.620646 0.493232 O\n0.376849 0.617992 0.991304 O\n0.875707 0.121462 0.494569 O\n0.876491 0.115936 0.992243 O\n0.873343 0.622069 0.491582 O\n0.879139 0.623167 0.990178 O\n0.395166 0.389938 0.016452 O\n0.379640 0.375650 0.503445 O\n0.387118 0.885616 0.014027 O\n0.385046 0.881552 0.507774 O\n0.885032 0.389393 0.014484 O\n0.878955 0.375873 0.504795 O\n0.889543 0.880508 0.014485 O\n0.883725 0.880636 0.506639 O\n0.078053 0.082502 0.128691 O\n0.075794 0.080397 0.634993 O\n0.079175 0.597946 0.126264 O\n0.075089 0.585465 0.633015 O\n0.581615 0.089028 0.127949 O\n0.573859 0.084230 0.627383 O\n0.585692 0.589838 0.126337 O\n0.574518 0.581606 0.631782 O\n0.440728 0.419934 0.364300 O\n0.448218 0.417454 0.873327 O\n0.444894 0.918070 0.370775 O\n0.450948 0.915540 0.875350 O\n0.936507 0.419402 0.362392 O\n0.941300 0.416672 0.871460 O\n0.944371 0.918053 0.368388 O\n0.951888 0.903955 0.876153 O\n0.331746 0.287995 0.138157 O\n0.327509 0.301726 0.639091 O\n0.325408 0.778396 0.125253 O\n0.323969 0.801613 0.634681 O\n0.826736 0.283907 0.126952 O\n0.829978 0.307312 0.641331 O\n0.831507 0.781547 0.126842 O\n0.824296 0.795082 0.628858 O\n0.183991 0.189988 0.357163 O\n0.189434 0.203418 0.863091 O\n0.193845 0.705448 0.368404 O\n0.201563 0.719864 0.877510 O\n0.683037 0.195018 0.360385 O\n0.700450 0.209657 0.877836 O\n0.691669 0.702021 0.368363 O\n0.704400 0.708485 0.875288 O\n0.424751 0.070864 0.238957 O\n0.432432 0.065849 0.752380 O\n0.422687 0.561396 0.238869 O\n0.438766 0.563971 0.752311 O\n0.925004 0.074865 0.239321 O\n0.937712 0.071488 0.752451 O\n0.922918 0.559991 0.238953 O\n0.933838 0.574061 0.760743 O\n0.185138 0.427869 0.247961 O\n0.187988 0.434790 0.752658 O\n0.171231 0.927291 0.240372 O\n0.184108 0.933375 0.760568 O\n0.672225 0.415009 0.240080 O\n0.686645 0.429393 0.751543 O\n0.683777 0.940868 0.248134 O\n0.686093 0.932688 0.752319 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.481607054541543,
"density_atomic": 0.07190500128599912,
"volume": 2002.6423395397221,
"volume_molar": 8.375134764336057,
"formula_full": "Sr24 Ca8 Ti8 Mn24 O80",
"formula_reduced": "Sr3CaTiMn3O10",
"formula_anonymous": "ABC3D3E10",
"energy": -1140.01327488,
"energy_per_atom": -7.916758853333333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1045.02127488,
"band_gap": 0.0005000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.7012633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.503000Z",
"spacegroup": 1
},
{
"id": "mp-1076680",
"created_at": "2022-09-04T14:39:14.434742Z",
"structure_string": "Sr16 Ca16 Ti8 Mn24 O80\n1.0\n-0.004546 -0.011969 11.082246\n11.283434 0.002135 -0.004575\n-5.636247 15.608809 -5.555274\nSr Ca Ti Mn O\n16 16 8 24 80\ndirect\n0.309344 0.560740 0.610247 Sr\n0.807639 0.060284 0.608166 Sr\n0.809997 0.560045 0.609948 Sr\n0.196670 0.437056 0.388448 Sr\n0.192400 0.437383 0.889068 Sr\n0.697551 0.438950 0.387567 Sr\n0.699264 0.935817 0.386524 Sr\n0.695443 0.936205 0.888325 Sr\n0.060292 0.298799 0.609919 Sr\n0.060183 0.798951 0.609190 Sr\n0.558334 0.300248 0.609963 Sr\n0.559976 0.797094 0.610002 Sr\n0.446611 0.201159 0.386998 Sr\n0.440930 0.198891 0.886013 Sr\n0.947474 0.199418 0.388416 Sr\n0.948752 0.204883 0.889911 Sr\n0.300417 0.070893 0.109566 Ca\n0.305104 0.061294 0.605328 Ca\n0.304422 0.563467 0.112861 Ca\n0.803624 0.067376 0.108463 Ca\n0.802677 0.568619 0.114403 Ca\n0.194556 0.933310 0.391086 Ca\n0.196754 0.936645 0.892606 Ca\n0.698784 0.438372 0.894498 Ca\n0.055594 0.288191 0.109142 Ca\n0.051642 0.800369 0.112674 Ca\n0.548000 0.291058 0.108960 Ca\n0.554247 0.794311 0.109766 Ca\n0.447981 0.704269 0.391187 Ca\n0.443039 0.705542 0.891254 Ca\n0.947030 0.706933 0.392185 Ca\n0.943604 0.701900 0.893152 Ca\n0.003537 0.997866 0.998527 Ti\n0.006187 0.504834 0.009051 Ti\n0.501354 0.996586 0.000989 Ti\n0.503081 0.997610 0.497994 Ti\n0.503312 0.503051 0.001595 Ti\n0.253356 0.751854 0.004506 Ti\n0.751077 0.254132 0.002221 Ti\n0.755082 0.749358 0.001914 Ti\n0.006620 0.996803 0.498019 Mn\n0.004310 0.500765 0.498263 Mn\n0.503883 0.500841 0.498570 Mn\n0.255534 0.252139 0.001964 Mn\n0.254529 0.245951 0.499135 Mn\n0.255575 0.750165 0.498262 Mn\n0.753348 0.249235 0.497970 Mn\n0.755196 0.748028 0.497241 Mn\n0.105268 0.090968 0.246629 Mn\n0.113482 0.092282 0.750089 Mn\n0.109100 0.595981 0.249989 Mn\n0.115631 0.603281 0.754234 Mn\n0.604229 0.090851 0.242907 Mn\n0.607529 0.100748 0.749062 Mn\n0.609163 0.591923 0.246361 Mn\n0.612917 0.595721 0.754583 Mn\n0.355559 0.406845 0.248510 Mn\n0.366738 0.407054 0.752563 Mn\n0.356966 0.902081 0.247738 Mn\n0.360878 0.903668 0.749765 Mn\n0.856245 0.404814 0.246033 Mn\n0.858915 0.411169 0.756732 Mn\n0.862381 0.903296 0.245843 Mn\n0.865628 0.903594 0.750371 Mn\n0.127927 0.115790 0.490635 O\n0.123582 0.112577 0.993470 O\n0.121874 0.625428 0.485394 O\n0.124412 0.625957 0.988575 O\n0.622557 0.119835 0.490425 O\n0.628363 0.125438 0.993560 O\n0.621258 0.622676 0.487723 O\n0.629040 0.621346 0.987631 O\n0.131329 0.390532 0.015947 O\n0.134251 0.371733 0.504897 O\n0.142524 0.880616 0.018509 O\n0.137240 0.880200 0.506402 O\n0.642816 0.383368 0.019334 O\n0.630356 0.375498 0.502675 O\n0.641511 0.877964 0.016734 O\n0.630702 0.875770 0.504872 O\n0.370311 0.111824 0.486248 O\n0.378088 0.109297 0.990960 O\n0.375520 0.621324 0.488397 O\n0.379999 0.621030 0.987662 O\n0.876278 0.120739 0.494249 O\n0.877735 0.118194 0.993086 O\n0.873264 0.623703 0.488679 O\n0.876271 0.617633 0.987868 O\n0.394102 0.394037 0.017686 O\n0.380024 0.375360 0.503489 O\n0.392586 0.884362 0.018329 O\n0.383508 0.882694 0.509844 O\n0.887539 0.389444 0.017403 O\n0.879129 0.376195 0.503623 O\n0.891841 0.883675 0.017253 O\n0.884029 0.876879 0.504727 O\n0.082731 0.089642 0.132907 O\n0.080500 0.077818 0.632822 O\n0.080089 0.603235 0.128845 O\n0.072807 0.583012 0.632238 O\n0.584706 0.093199 0.128706 O\n0.574057 0.083656 0.625077 O\n0.586745 0.600251 0.127404 O\n0.572895 0.578530 0.630826 O\n0.434880 0.417684 0.364095 O\n0.461020 0.412461 0.877520 O\n0.445070 0.907047 0.369551 O\n0.454895 0.908287 0.876952 O\n0.934707 0.414790 0.361509 O\n0.944438 0.416287 0.872516 O\n0.948377 0.909397 0.367565 O\n0.954003 0.904009 0.876432 O\n0.335954 0.292464 0.137936 O\n0.326631 0.287814 0.630463 O\n0.332411 0.776056 0.126575 O\n0.320245 0.790801 0.627039 O\n0.836367 0.288641 0.130370 O\n0.825011 0.309433 0.641501 O\n0.836604 0.777737 0.126566 O\n0.823165 0.793939 0.627534 O\n0.184682 0.195614 0.361738 O\n0.190795 0.204808 0.864669 O\n0.203668 0.713773 0.369520 O\n0.207519 0.721206 0.877112 O\n0.682999 0.189185 0.358506 O\n0.699199 0.219103 0.878436 O\n0.698317 0.702424 0.367607 O\n0.711803 0.713662 0.876329 O\n0.422304 0.069299 0.238715 O\n0.420008 0.072049 0.744032 O\n0.422116 0.569177 0.247436 O\n0.432578 0.583034 0.759975 O\n0.923560 0.073192 0.239607 O\n0.938051 0.072436 0.751433 O\n0.922101 0.571336 0.249041 O\n0.934362 0.574029 0.761204 O\n0.171824 0.419056 0.239635 O\n0.185314 0.437647 0.752891 O\n0.170278 0.927966 0.247885 O\n0.181947 0.932568 0.760935 O\n0.672017 0.416554 0.238103 O\n0.682895 0.425924 0.760403 O\n0.674438 0.929041 0.239172 O\n0.686002 0.937646 0.752919 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.276086551791369,
"density_atomic": 0.07380079841802233,
"volume": 1951.1984028188353,
"volume_molar": 8.159994050320977,
"formula_full": "Sr16 Ca16 Ti8 Mn24 O80",
"formula_reduced": "Sr2Ca2TiMn3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1143.61706866,
"energy_per_atom": -7.941785199027779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1048.62506866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.6583931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.340000Z",
"spacegroup": 1
},
{
"id": "mp-1076776",
"created_at": "2022-09-04T14:44:27.270581Z",
"structure_string": "Sr8 Ca24 Ti8 Mn24 O80\n1.0\n0.002194 0.008380 11.006738\n11.275250 0.017589 0.002109\n-5.614427 15.352403 -5.492833\nSr Ca Ti Mn O\n8 24 8 24 80\ndirect\n0.309774 0.561019 0.609390 Sr\n0.808856 0.062503 0.609864 Sr\n0.193584 0.437385 0.889054 Sr\n0.058563 0.297299 0.608431 Sr\n0.059289 0.798598 0.609829 Sr\n0.558457 0.299895 0.610035 Sr\n0.441062 0.198140 0.886225 Sr\n0.944120 0.201538 0.387196 Sr\n0.299330 0.070517 0.112323 Ca\n0.303931 0.061470 0.604804 Ca\n0.303455 0.564782 0.113701 Ca\n0.804738 0.067280 0.108827 Ca\n0.803296 0.568346 0.113535 Ca\n0.806212 0.563872 0.605465 Ca\n0.200043 0.434776 0.393212 Ca\n0.191572 0.932697 0.389822 Ca\n0.195666 0.935666 0.892522 Ca\n0.699189 0.435976 0.392386 Ca\n0.697424 0.436382 0.891916 Ca\n0.699185 0.931888 0.390325 Ca\n0.689383 0.932581 0.887535 Ca\n0.056005 0.290315 0.111502 Ca\n0.050957 0.799763 0.114037 Ca\n0.552870 0.293620 0.112342 Ca\n0.556341 0.794632 0.113900 Ca\n0.558105 0.790790 0.606669 Ca\n0.451290 0.209409 0.390763 Ca\n0.448539 0.704747 0.390378 Ca\n0.442923 0.707295 0.890678 Ca\n0.950747 0.211077 0.892429 Ca\n0.945712 0.707170 0.391558 Ca\n0.941715 0.700863 0.889370 Ca\n0.001061 0.997313 0.995507 Ti\n0.005181 0.502790 0.006494 Ti\n0.504329 0.000008 0.003967 Ti\n0.504139 0.996944 0.496689 Ti\n0.503865 0.502404 0.001715 Ti\n0.253917 0.752744 0.005514 Ti\n0.751576 0.250743 0.998940 Ti\n0.754312 0.750490 0.000927 Ti\n0.005414 0.996748 0.497624 Mn\n0.004269 0.500620 0.496912 Mn\n0.505888 0.501500 0.497497 Mn\n0.255574 0.251754 0.002737 Mn\n0.255125 0.245273 0.496453 Mn\n0.257277 0.749778 0.497331 Mn\n0.753185 0.250858 0.496806 Mn\n0.754463 0.747535 0.497008 Mn\n0.110220 0.095917 0.248293 Mn\n0.109381 0.091928 0.753365 Mn\n0.109583 0.591668 0.252085 Mn\n0.109531 0.602491 0.751312 Mn\n0.603038 0.093274 0.249777 Mn\n0.608453 0.092150 0.747675 Mn\n0.610379 0.591657 0.250011 Mn\n0.614686 0.601271 0.752692 Mn\n0.355652 0.402866 0.250182 Mn\n0.366787 0.407337 0.750990 Mn\n0.359476 0.908113 0.251399 Mn\n0.365466 0.903314 0.749243 Mn\n0.856254 0.404213 0.248084 Mn\n0.858617 0.407817 0.751603 Mn\n0.857113 0.904311 0.247786 Mn\n0.855057 0.902805 0.750326 Mn\n0.127093 0.115578 0.488588 O\n0.120335 0.114673 0.990231 O\n0.124785 0.622298 0.482743 O\n0.124016 0.625848 0.988336 O\n0.620006 0.118043 0.481848 O\n0.629565 0.120512 0.988500 O\n0.622214 0.619344 0.483026 O\n0.627849 0.621153 0.985543 O\n0.133155 0.387741 0.016770 O\n0.135824 0.373001 0.503784 O\n0.143141 0.882226 0.018648 O\n0.139868 0.879511 0.508888 O\n0.642416 0.380696 0.017935 O\n0.634392 0.382204 0.507092 O\n0.641906 0.879127 0.017490 O\n0.634238 0.876133 0.510792 O\n0.370847 0.110602 0.480804 O\n0.377085 0.110364 0.990858 O\n0.373964 0.618210 0.483377 O\n0.379564 0.620471 0.988030 O\n0.871191 0.116175 0.488105 O\n0.875046 0.115605 0.987289 O\n0.868272 0.618666 0.483787 O\n0.874859 0.616007 0.985677 O\n0.393616 0.393161 0.019092 O\n0.382227 0.376432 0.501791 O\n0.391844 0.883033 0.016475 O\n0.388535 0.883613 0.512801 O\n0.889084 0.387402 0.017333 O\n0.879006 0.382580 0.508883 O\n0.892288 0.886150 0.018508 O\n0.883074 0.876860 0.506369 O\n0.083112 0.093021 0.132609 O\n0.075211 0.080634 0.632960 O\n0.081012 0.601143 0.129720 O\n0.073239 0.585179 0.631215 O\n0.586850 0.095892 0.127729 O\n0.578060 0.088402 0.624863 O\n0.588560 0.598152 0.128727 O\n0.576694 0.589397 0.627166 O\n0.444189 0.408571 0.364777 O\n0.459021 0.410477 0.876090 O\n0.453883 0.900028 0.370027 O\n0.461282 0.907793 0.875283 O\n0.942879 0.413963 0.363302 O\n0.948245 0.409390 0.871794 O\n0.951223 0.905925 0.368284 O\n0.955090 0.899361 0.874606 O\n0.327703 0.289734 0.132990 O\n0.326407 0.285645 0.626786 O\n0.333565 0.778439 0.128150 O\n0.327220 0.787792 0.626561 O\n0.834844 0.286542 0.130658 O\n0.820263 0.296955 0.631569 O\n0.834745 0.778153 0.127190 O\n0.823072 0.783271 0.627409 O\n0.191071 0.205929 0.363786 O\n0.194416 0.208963 0.873157 O\n0.205995 0.718428 0.369015 O\n0.202257 0.717647 0.873282 O\n0.693568 0.217429 0.369067 O\n0.705184 0.219097 0.875217 O\n0.697753 0.715405 0.368824 O\n0.712720 0.723769 0.875810 O\n0.413524 0.081569 0.248019 O\n0.419051 0.072668 0.742810 O\n0.421311 0.564299 0.248157 O\n0.433415 0.581893 0.758786 O\n0.926026 0.070903 0.240522 O\n0.929426 0.077984 0.759820 O\n0.920151 0.569475 0.249136 O\n0.926092 0.576167 0.751472 O\n0.172623 0.415915 0.249043 O\n0.182878 0.440920 0.751131 O\n0.170154 0.929904 0.248986 O\n0.183779 0.932806 0.760295 O\n0.673279 0.416822 0.247833 O\n0.680335 0.432605 0.759137 O\n0.669935 0.922333 0.249023 O\n0.667784 0.918867 0.750848 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.044232505958648,
"density_atomic": 0.07551539573606536,
"volume": 1906.8959196518797,
"volume_molar": 7.974719196398103,
"formula_full": "Sr8 Ca24 Ti8 Mn24 O80",
"formula_reduced": "SrCa3TiMn3O10",
"formula_anonymous": "ABC3D3E10",
"energy": -1147.33796999,
"energy_per_atom": -7.967624791597221,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1052.34596999,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:37.060000Z",
"spacegroup": 1
},
{
"id": "mp-767308",
"created_at": "2022-09-04T14:43:09.846176Z",
"structure_string": "Mn21 Sn9 O40\n1.0\n-7.086568 7.086568 4.486403\n7.086568 -7.086568 4.486403\n7.086568 7.086568 -4.486403\nMn Sn O\n21 9 40\ndirect\n0.372767 0.626267 0.747827 Mn\n0.571896 0.725528 0.548511 Mn\n0.670090 0.020579 0.450276 Mn\n0.474865 0.424598 0.649856 Mn\n0.373733 0.121560 0.746500 Mn\n0.375060 0.627233 0.253500 Mn\n0.774742 0.825009 0.350144 Mn\n0.979421 0.429697 0.649510 Mn\n0.177017 0.023385 0.451489 Mn\n0.570303 0.219813 0.549724 Mn\n0.250000 0.750000 0.500000 Mn\n0.780187 0.329910 0.350490 Mn\n0.174991 0.525135 0.949733 Mn\n0.974975 0.925158 0.150373 Mn\n0.074842 0.225215 0.049816 Mn\n0.878440 0.624940 0.252173 Mn\n0.774785 0.824601 0.849627 Mn\n0.175399 0.025025 0.950184 Mn\n0.575402 0.225258 0.050267 Mn\n0.976615 0.428104 0.153632 Mn\n0.274472 0.822983 0.846368 Mn\n0.050106 0.150015 0.700112 Sn\n0.699371 0.100025 0.799117 Sn\n0.099747 0.300629 0.400654 Sn\n0.899975 0.699093 0.599346 Sn\n0.449903 0.349994 0.299888 Sn\n0.650006 0.949894 0.099909 Sn\n0.500000 0.500000 0.000000 Sn\n0.300907 0.900253 0.200883 Sn\n0.849985 0.550097 0.900091 Sn\n0.127137 0.382379 0.752755 O\n0.623402 0.867784 0.748865 O\n0.914513 0.269282 0.451759 O\n0.132216 0.881081 0.755619 O\n0.718396 0.675532 0.649785 O\n0.333010 0.480822 0.555498 O\n0.817818 0.969624 0.545136 O\n0.230768 0.176069 0.648479 O\n0.440574 0.778887 0.446167 O\n0.617621 0.370376 0.744758 O\n0.424488 0.272682 0.454864 O\n0.527590 0.582289 0.351521 O\n0.625618 0.872863 0.255242 O\n0.332720 0.994407 0.553833 O\n0.221113 0.667280 0.661687 O\n0.125462 0.376598 0.244381 O\n0.025747 0.068611 0.350215 O\n0.925323 0.777511 0.444502 O\n0.817523 0.462754 0.548241 O\n0.730718 0.182477 0.645231 O\n0.931389 0.281604 0.957136 O\n0.118919 0.874538 0.251135 O\n0.733843 0.679091 0.155630 O\n0.537246 0.085487 0.354769 O\n0.320909 0.476539 0.054751 O\n0.417711 0.769232 0.945301 O\n0.831549 0.975467 0.048867 O\n0.629624 0.374382 0.247245 O\n0.217317 0.168451 0.143918 O\n0.005593 0.559426 0.338313 O\n0.024533 0.073400 0.856082 O\n0.727318 0.182182 0.151806 O\n0.926600 0.782683 0.951133 O\n0.823931 0.472410 0.054699 O\n0.421787 0.266157 0.945249 O\n0.222489 0.666990 0.147812 O\n0.523461 0.578213 0.844370 O\n0.324468 0.974253 0.042864 O\n0.519178 0.074677 0.852188 O\n0.030376 0.575512 0.848194 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"O"
],
"chemical_system": "Mn-O-Sn",
"density": 5.273493202791635,
"density_atomic": 0.0776726010407233,
"volume": 901.218693105171,
"volume_molar": 7.753236893460831,
"formula_full": "Mn21 Sn9 O40",
"formula_reduced": "Mn21Sn9O40",
"formula_anonymous": "A9B21C40",
"energy": -565.85996283,
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"energy_above_hull": null,
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"energy_uncorrected": -503.35196283,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 102.999425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.177000Z",
"spacegroup": 82
},
{
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"structure_string": "Fe25 Si11 O48\n1.0\n8.869204 5.120794 0.000000\n-8.869204 5.120794 0.000000\n0.000000 3.410971 9.650563\nFe Si O\n25 11 48\ndirect\n0.103072 0.934944 0.185614 Fe\n0.103657 0.439959 0.185999 Fe\n0.208026 0.208026 0.375295 Fe\n0.269987 0.772619 0.189708 Fe\n0.438607 0.607981 0.185954 Fe\n0.607981 0.438607 0.185954 Fe\n0.103575 0.934689 0.689917 Fe\n0.272031 0.272031 0.690159 Fe\n0.187002 0.850998 0.438521 Fe\n0.439959 0.103657 0.185999 Fe\n0.523425 0.523425 0.439346 Fe\n0.022929 0.022929 0.933899 Fe\n0.766956 0.766956 0.189785 Fe\n0.772619 0.269987 0.189708 Fe\n0.272224 0.771945 0.687138 Fe\n0.604157 0.436451 0.687057 Fe\n0.934944 0.103072 0.185614 Fe\n0.436451 0.604157 0.687057 Fe\n0.354231 0.687148 0.936492 Fe\n0.604104 0.936531 0.687076 Fe\n0.850998 0.187002 0.438521 Fe\n0.934689 0.103575 0.689917 Fe\n0.771945 0.272224 0.687138 Fe\n0.936531 0.604104 0.687076 Fe\n0.687148 0.354231 0.936492 Fe\n0.166682 0.500485 0.500147 Si\n0.041064 0.375470 0.875138 Si\n0.541635 0.875162 0.375080 Si\n0.000017 0.666868 0.000157 Si\n0.500485 0.166682 0.500147 Si\n0.832949 0.832949 0.499946 Si\n0.333254 0.333254 0.999567 Si\n0.375470 0.041064 0.875138 Si\n0.875162 0.541635 0.375080 Si\n0.708457 0.708457 0.874716 Si\n0.666868 0.000017 0.000157 Si\n0.160158 0.160158 0.056076 O\n0.134559 0.646944 0.057840 O\n0.314571 0.468622 0.056782 O\n0.468622 0.314571 0.056782 O\n0.054631 0.231167 0.308562 O\n0.231167 0.054631 0.308562 O\n0.048650 0.712632 0.316674 O\n0.319019 0.982194 0.047239 O\n0.408739 0.408739 0.307324 O\n0.141705 0.141705 0.573890 O\n0.652303 0.652303 0.048008 O\n0.493321 0.825646 0.058095 O\n0.224561 0.558372 0.326859 O\n0.646944 0.134559 0.057840 O\n0.147095 0.635872 0.558461 O\n0.979812 0.801515 0.057994 O\n0.801515 0.979812 0.057994 O\n0.481888 0.301024 0.558008 O\n0.301024 0.481888 0.558008 O\n0.059237 0.239608 0.820156 O\n0.564116 0.743099 0.315744 O\n0.743099 0.564116 0.315744 O\n0.239608 0.059237 0.820156 O\n0.407245 0.892136 0.316513 O\n0.215235 0.548968 0.817164 O\n0.483747 0.816704 0.548603 O\n0.982194 0.319019 0.047239 O\n0.712632 0.048650 0.316674 O\n0.889230 0.889230 0.326792 O\n0.057637 0.724684 0.826966 O\n0.327737 0.993296 0.558221 O\n0.391746 0.391746 0.825531 O\n0.658525 0.658525 0.558328 O\n0.825646 0.493321 0.058095 O\n0.558372 0.224561 0.326859 O\n0.966666 0.812873 0.558262 O\n0.635872 0.147095 0.558461 O\n0.812873 0.966666 0.558262 O\n0.727950 0.573487 0.817351 O\n0.892136 0.407245 0.316513 O\n0.573487 0.727950 0.817351 O\n0.394561 0.906299 0.816447 O\n0.816704 0.483747 0.548603 O\n0.548968 0.215235 0.817164 O\n0.880894 0.880894 0.819461 O\n0.724684 0.057637 0.826966 O\n0.993296 0.327737 0.558221 O\n0.906299 0.394561 0.816447 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.6846274993896415,
"density_atomic": 0.09582408714016272,
"volume": 876.60631587476,
"volume_molar": 6.284579315836699,
"formula_full": "Fe25 Si11 O48",
"formula_reduced": "Fe25Si11O48",
"formula_anonymous": "A11B25C48",
"energy": -693.2130017699999,
"energy_per_atom": -8.252535735357142,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -603.83700177,
"band_gap": 0.0435999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 101.9997077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.170000Z",
"spacegroup": 8
},
{
"id": "mp-532300",
"created_at": "2022-09-04T14:44:14.793353Z",
"structure_string": "Fe16 Co8 O32\n1.0\n5.209409 -0.027982 3.019681\n1.710089 4.920806 3.019681\n0.012198 0.008625 24.137018\nFe Co O\n16 8 32\ndirect\n0.114208 0.114208 0.032022 Fe\n0.993696 0.498846 0.125721 Fe\n0.127693 0.127693 0.278627 Fe\n0.494792 0.494792 0.999410 Fe\n0.498846 0.993696 0.125721 Fe\n0.999654 0.506185 0.374384 Fe\n0.507699 0.507699 0.247591 Fe\n0.121617 0.121617 0.531541 Fe\n0.506185 0.999654 0.374384 Fe\n0.000115 0.499626 0.625204 Fe\n0.499626 0.000115 0.625204 Fe\n0.118890 0.118890 0.783157 Fe\n0.498854 0.996175 0.875796 Fe\n0.880485 0.880485 0.468148 Fe\n0.879912 0.879912 0.717510 Fe\n0.996175 0.498854 0.875796 Fe\n0.499714 0.499714 0.125915 Co\n0.503166 0.503166 0.374102 Co\n0.501406 0.501406 0.499222 Co\n0.880992 0.880992 0.219182 Co\n0.499995 0.499995 0.624914 Co\n0.498558 0.498558 0.750758 Co\n0.499502 0.499502 0.875176 Co\n0.875997 0.875997 0.970268 Co\n0.250508 0.250508 0.062029 O\n0.249812 0.249812 0.180225 O\n0.239771 0.719885 0.066246 O\n0.719885 0.239771 0.066246 O\n0.272294 0.272294 0.308032 O\n0.284281 0.753072 0.184384 O\n0.744601 0.744601 0.072653 O\n0.253655 0.253655 0.431588 O\n0.254916 0.737132 0.312535 O\n0.753072 0.284281 0.184384 O\n0.733570 0.733570 0.191183 O\n0.737132 0.254916 0.312535 O\n0.251850 0.251850 0.565717 O\n0.268268 0.758026 0.433641 O\n0.747624 0.747624 0.320792 O\n0.250188 0.250188 0.683106 O\n0.758026 0.268268 0.433641 O\n0.249706 0.732816 0.564160 O\n0.752256 0.752256 0.433202 O\n0.732816 0.249706 0.564160 O\n0.247977 0.247977 0.817520 O\n0.269162 0.751061 0.684896 O\n0.749777 0.749777 0.566926 O\n0.245919 0.730823 0.816014 O\n0.751061 0.269162 0.684896 O\n0.246837 0.246837 0.933917 O\n0.749409 0.749409 0.683297 O\n0.730823 0.245919 0.816014 O\n0.279543 0.740900 0.936481 O\n0.740900 0.279543 0.936481 O\n0.750966 0.750966 0.816007 O\n0.735616 0.735616 0.937337 O\n",
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],
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"formula_full": "Fe16 Co8 O32",
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"updated_at": "2021-11-28T01:36:36.136000Z",
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}
]
}