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{
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{
"id": "mp-1246972",
"created_at": "2022-09-04T14:39:39.470276Z",
"structure_string": "Sr32 Mn32 O79\n1.0\n-5.730657 -9.925788 -0.000000\n-5.237628 9.641138 -0.000000\n0.000000 -0.000000 -18.872553\nSr Mn O\n32 32 79\ndirect\n0.999939 0.999878 0.005799 Sr\n0.000007 0.000014 0.497186 Sr\n0.001260 0.502443 0.000247 Sr\n0.000125 0.500077 0.498754 Sr\n0.498018 0.996036 0.019766 Sr\n0.499805 -0.000391 0.497193 Sr\n0.501183 0.502443 0.000247 Sr\n0.499952 0.500077 0.498754 Sr\n0.000007 0.000014 0.252814 Sr\n0.999939 0.999878 0.744201 Sr\n0.000125 0.500077 0.251246 Sr\n0.001260 0.502443 0.749753 Sr\n0.499805 -0.000391 0.252807 Sr\n0.498018 0.996036 0.730234 Sr\n0.499952 0.500077 0.251246 Sr\n0.501183 0.502443 0.749753 Sr\n0.341459 0.183294 0.375000 Sr\n0.324678 0.179962 0.875000 Sr\n0.340540 0.681081 0.375000 Sr\n0.346092 0.692184 0.875000 Sr\n0.841833 0.183294 0.375000 Sr\n0.855282 0.179962 0.875000 Sr\n0.840982 0.681965 0.375000 Sr\n0.844993 0.689987 0.875000 Sr\n0.158520 0.317039 0.124840 Sr\n0.158520 0.317039 0.625160 Sr\n0.155534 0.815660 0.125491 Sr\n0.155534 0.815660 0.624509 Sr\n0.660810 0.321619 0.126453 Sr\n0.660810 0.321619 0.623547 Sr\n0.660127 0.815660 0.125491 Sr\n0.660127 0.815660 0.624509 Sr\n0.340197 0.178748 0.189464 Mn\n0.339061 0.176376 0.693020 Mn\n0.338215 0.676431 0.191358 Mn\n0.336914 0.673829 0.691027 Mn\n0.838550 0.178748 0.189464 Mn\n0.837314 0.176376 0.693020 Mn\n0.839358 0.678717 0.190763 Mn\n0.837877 0.675755 0.691867 Mn\n0.161267 0.322534 0.441328 Mn\n0.162831 0.325660 0.941316 Mn\n0.161362 0.822510 0.441007 Mn\n0.164670 0.825970 0.941057 Mn\n0.661280 0.322558 0.441136 Mn\n0.662812 0.325622 0.941963 Mn\n0.661148 0.822510 0.441007 Mn\n0.661301 0.825970 0.941057 Mn\n0.339061 0.176376 0.056980 Mn\n0.340197 0.178748 0.560536 Mn\n0.336914 0.673829 0.058973 Mn\n0.338215 0.676431 0.558642 Mn\n0.837314 0.176376 0.056980 Mn\n0.838550 0.178748 0.560536 Mn\n0.837877 0.675755 0.058133 Mn\n0.839358 0.678717 0.559237 Mn\n0.161267 0.322534 0.308672 Mn\n0.162831 0.325660 0.808684 Mn\n0.161362 0.822510 0.308993 Mn\n0.164670 0.825970 0.808943 Mn\n0.661280 0.322558 0.308864 Mn\n0.662812 0.325622 0.808037 Mn\n0.661148 0.822510 0.308993 Mn\n0.661301 0.825970 0.808943 Mn\n0.097190 0.415614 0.375000 O\n0.099007 0.416614 0.875000 O\n0.097884 0.914844 0.375000 O\n0.098616 0.914834 0.875000 O\n0.597787 0.414929 0.375000 O\n0.590530 0.402082 0.875000 O\n0.597499 0.914616 0.375000 O\n0.601914 0.925152 0.875000 O\n0.429030 0.347385 0.121975 O\n0.429030 0.347385 0.628025 O\n0.422525 0.845051 0.125856 O\n0.422525 0.845051 0.624144 O\n0.918355 0.347385 0.121975 O\n0.918355 0.347385 0.628025 O\n0.923992 0.847983 0.124843 O\n0.923992 0.847983 0.625157 O\n0.318424 0.415614 0.375000 O\n0.317607 0.416614 0.875000 O\n0.317117 0.914616 0.375000 O\n0.323238 0.925152 0.875000 O\n0.817142 0.414929 0.375000 O\n0.811552 0.402082 0.875000 O\n0.816960 0.914844 0.375000 O\n0.816218 0.914834 0.875000 O\n0.403145 0.084739 0.122714 O\n0.403145 0.084739 0.627286 O\n0.401271 0.583342 0.125335 O\n0.401271 0.583342 0.624665 O\n0.901865 0.085918 0.122588 O\n0.901865 0.085918 0.627413 O\n0.902217 0.585690 0.125367 O\n0.902217 0.585690 0.624633 O\n0.076296 0.152592 0.375000 O\n0.077454 0.154907 0.875000 O\n0.076066 0.652729 0.375000 O\n0.079567 0.655265 0.875000 O\n0.576298 0.152596 0.375000 O\n0.576663 0.652729 0.375000 O\n0.575697 0.655265 0.875000 O\n0.184053 0.085918 0.122588 O\n0.184053 0.085918 0.627413 O\n0.182071 0.583342 0.125335 O\n0.182071 0.583342 0.624665 O\n0.681594 0.084739 0.122714 O\n0.681594 0.084739 0.627286 O\n0.683472 0.585690 0.125367 O\n0.683472 0.585690 0.624633 O\n0.250995 0.251280 0.999253 O\n0.250516 0.249858 0.501395 O\n0.249615 0.749680 0.000727 O\n0.249946 0.750227 0.499996 O\n0.739045 0.232216 0.992920 O\n0.749600 0.249733 0.500548 O\n0.749785 0.751042 0.999919 O\n0.750661 0.751467 0.500146 O\n0.999342 0.249858 0.501395 O\n0.000285 0.251280 0.999253 O\n0.000805 0.751467 0.500146 O\n0.001257 0.751042 0.999919 O\n0.500133 0.249733 0.500548 O\n0.493171 0.232216 0.992920 O\n0.500281 0.750227 0.499996 O\n0.500066 0.749680 0.000727 O\n0.250516 0.249858 0.248605 O\n0.250995 0.251280 0.750747 O\n0.249946 0.750227 0.250004 O\n0.249615 0.749680 0.749273 O\n0.749600 0.249733 0.249452 O\n0.739045 0.232216 0.757080 O\n0.750661 0.751467 0.249854 O\n0.749785 0.751042 0.750081 O\n0.999342 0.249858 0.248605 O\n0.000285 0.251280 0.750747 O\n0.000805 0.751467 0.249854 O\n0.001257 0.751042 0.750081 O\n0.500133 0.249733 0.249452 O\n0.493171 0.232216 0.757080 O\n0.500281 0.750227 0.250004 O\n0.500066 0.749680 0.749273 O\n",
"nsites": 143,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr",
"density": 4.779995801380489,
"density_atomic": 0.07065747857449912,
"volume": 2023.8480467318839,
"volume_molar": 8.523005464524799,
"formula_full": "Sr32 Mn32 O79",
"formula_reduced": "Sr32Mn32O79",
"formula_anonymous": "A32B32C79",
"energy": -1078.12144036,
"energy_per_atom": -7.5393107717482515,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -970.47244036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0124687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.233000Z",
"spacegroup": 38
},
{
"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,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"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,
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"energy_uncorrected": -1095.48774905,
"band_gap": 0.8537999999999997,
"is_gap_direct": true,
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"total_magnetization": 128.0247171,
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"updated_at": "2021-11-28T01:35:18.185000Z",
"spacegroup": 1
},
{
"id": "mp-1076204",
"created_at": "2022-09-04T14:46:28.240641Z",
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{
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{
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"created_at": "2022-09-04T14:42:08.393571Z",
"structure_string": "Ca28 Mg4 Mn28 Fe4 O80\n1.0\n-0.050432 -0.051929 10.889665\n11.137501 0.002312 -0.051249\n-5.539756 14.984944 -5.491960\nCa Mg Mn Fe O\n28 4 28 4 80\ndirect\n0.306705 0.063543 0.607827 Ca\n0.307374 0.562668 0.605693 Ca\n0.806651 0.063229 0.608591 Ca\n0.804658 0.563401 0.108787 Ca\n0.807157 0.563207 0.606900 Ca\n0.194663 0.432995 0.389112 Ca\n0.199810 0.438197 0.894179 Ca\n0.195442 0.936510 0.387600 Ca\n0.201623 0.938634 0.897198 Ca\n0.694836 0.435434 0.390864 Ca\n0.697350 0.435899 0.892769 Ca\n0.694591 0.935550 0.390179 Ca\n0.699909 0.935024 0.896045 Ca\n0.054845 0.293395 0.110572 Ca\n0.055481 0.292735 0.607776 Ca\n0.054810 0.791914 0.606415 Ca\n0.555936 0.293100 0.109453 Ca\n0.555398 0.292994 0.607415 Ca\n0.552339 0.791258 0.108829 Ca\n0.556262 0.790698 0.605529 Ca\n0.446893 0.203640 0.386184 Ca\n0.451748 0.204558 0.890910 Ca\n0.445711 0.707559 0.387321 Ca\n0.450982 0.707175 0.892074 Ca\n0.948632 0.204128 0.387917 Ca\n0.947863 0.203528 0.891479 Ca\n0.948062 0.708570 0.390947 Ca\n0.952763 0.706968 0.896847 Ca\n0.285098 0.074452 0.115330 Mg\n0.287963 0.570979 0.110659 Mg\n0.781131 0.075892 0.112934 Mg\n0.030527 0.790064 0.113377 Mg\n0.006420 0.999730 0.498557 Mn\n0.005618 0.496793 0.498271 Mn\n0.504915 0.999503 0.497519 Mn\n0.506615 0.499433 0.001816 Mn\n0.504565 0.496258 0.496575 Mn\n0.263083 0.253397 0.005384 Mn\n0.255737 0.247061 0.498554 Mn\n0.261021 0.750053 0.006019 Mn\n0.255906 0.749896 0.499210 Mn\n0.760333 0.246796 0.001681 Mn\n0.755168 0.247757 0.499122 Mn\n0.753786 0.749153 0.498318 Mn\n0.099063 0.090174 0.242657 Mn\n0.112653 0.092696 0.752669 Mn\n0.108524 0.603896 0.248922 Mn\n0.108330 0.600685 0.752011 Mn\n0.600168 0.095932 0.246285 Mn\n0.612275 0.088545 0.750109 Mn\n0.596939 0.594164 0.245012 Mn\n0.609237 0.599350 0.749925 Mn\n0.355330 0.406702 0.243432 Mn\n0.360032 0.408023 0.750419 Mn\n0.346901 0.901394 0.239575 Mn\n0.355931 0.899209 0.750021 Mn\n0.859128 0.404485 0.247570 Mn\n0.861809 0.406946 0.751399 Mn\n0.858025 0.913451 0.246970 Mn\n0.859467 0.898094 0.751842 Mn\n0.010148 0.999868 0.005886 Fe\n0.009658 0.499413 0.001658 Fe\n0.505098 0.002357 0.003204 Fe\n0.760506 0.751794 0.005825 Fe\n0.122889 0.117552 0.482469 O\n0.130510 0.121750 0.987260 O\n0.123503 0.618695 0.485266 O\n0.132087 0.618131 0.987159 O\n0.620854 0.116571 0.480707 O\n0.628610 0.116485 0.984069 O\n0.623013 0.619139 0.486689 O\n0.624141 0.616886 0.987945 O\n0.155804 0.391179 0.032911 O\n0.139321 0.378437 0.514963 O\n0.148878 0.883834 0.028244 O\n0.137639 0.878683 0.513608 O\n0.640645 0.374857 0.017550 O\n0.638628 0.380144 0.515450 O\n0.645230 0.887203 0.020270 O\n0.636091 0.879626 0.512108 O\n0.370564 0.115040 0.480982 O\n0.378411 0.124182 0.983139 O\n0.372404 0.615777 0.484651 O\n0.375971 0.620296 0.979535 O\n0.870402 0.116061 0.481158 O\n0.877117 0.114405 0.985188 O\n0.872078 0.616963 0.485264 O\n0.876418 0.614083 0.984409 O\n0.391120 0.399377 0.029777 O\n0.383143 0.378639 0.508064 O\n0.386394 0.891806 0.022637 O\n0.387283 0.882806 0.513683 O\n0.893275 0.383441 0.022544 O\n0.884450 0.380626 0.511483 O\n0.901619 0.884411 0.026769 O\n0.884594 0.881172 0.510463 O\n0.108657 0.107479 0.138248 O\n0.080742 0.096770 0.629757 O\n0.091595 0.616575 0.136696 O\n0.077352 0.593920 0.632631 O\n0.604185 0.102988 0.137154 O\n0.581440 0.096559 0.628314 O\n0.594558 0.598121 0.134414 O\n0.573967 0.591261 0.630262 O\n0.451465 0.403338 0.367073 O\n0.450440 0.400186 0.871824 O\n0.441161 0.903771 0.365730 O\n0.443168 0.902937 0.867504 O\n0.950964 0.401037 0.369706 O\n0.960782 0.395859 0.870968 O\n0.950593 0.904372 0.368277 O\n0.951967 0.902296 0.869813 O\n0.340714 0.261398 0.130955 O\n0.333569 0.281854 0.629241 O\n0.346289 0.758893 0.129774 O\n0.327252 0.786883 0.631551 O\n0.831737 0.265105 0.129892 O\n0.831044 0.280817 0.628956 O\n0.850747 0.774944 0.136277 O\n0.828476 0.788115 0.632530 O\n0.184974 0.205316 0.363395 O\n0.203470 0.224493 0.875308 O\n0.196381 0.714764 0.367561 O\n0.194206 0.717850 0.870791 O\n0.683455 0.212261 0.365155 O\n0.706191 0.219922 0.871682 O\n0.682188 0.709888 0.363692 O\n0.696673 0.712885 0.867513 O\n0.409635 0.076901 0.235895 O\n0.422202 0.063918 0.750012 O\n0.409308 0.581607 0.236179 O\n0.425095 0.582827 0.749772 O\n0.910738 0.084403 0.235070 O\n0.922431 0.063014 0.750933 O\n0.929089 0.578365 0.249893 O\n0.924651 0.583307 0.751161 O\n0.171383 0.437443 0.249455 O\n0.172505 0.436519 0.750701 O\n0.152670 0.920363 0.235474 O\n0.173737 0.915806 0.751085 O\n0.671890 0.437560 0.250025 O\n0.672647 0.435060 0.750971 O\n0.670050 0.937559 0.249263 O\n0.674885 0.913328 0.750923 O\n",
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"elements": [
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"Mn",
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],
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"density": 3.899799706872318,
"density_atomic": 0.07936774372448607,
"volume": 1814.3390909520585,
"volume_molar": 7.587642633391486,
"formula_full": "Ca28 Mg4 Mn28 Fe4 O80",
"formula_reduced": "Ca7MgMn7FeO20",
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"updated_at": "2021-11-28T01:35:35.003000Z",
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},
{
"id": "mp-1076428",
"created_at": "2022-09-04T14:48:08.860668Z",
"structure_string": "Sr20 Ca12 Fe16 Co16 O80\n1.0\n-0.008749 -0.008061 10.797821\n11.247176 0.006548 -0.008561\n-5.610154 15.828867 -5.405059\nSr Ca Fe Co O\n20 12 16 16 80\ndirect\n0.305926 0.061148 0.609036 Sr\n0.310001 0.562025 0.609272 Sr\n0.808011 0.068428 0.610018 Sr\n0.808856 0.562537 0.610144 Sr\n0.199117 0.434423 0.386328 Sr\n0.198149 0.440028 0.894118 Sr\n0.697426 0.435941 0.388297 Sr\n0.694784 0.937817 0.386485 Sr\n0.700747 0.935796 0.894082 Sr\n0.055843 0.295992 0.610686 Sr\n0.058344 0.797321 0.610353 Sr\n0.559612 0.298998 0.610631 Sr\n0.558193 0.792839 0.610255 Sr\n0.448754 0.203636 0.387101 Sr\n0.451247 0.208021 0.893154 Sr\n0.445788 0.699790 0.386061 Sr\n0.446772 0.706686 0.894078 Sr\n0.942269 0.202597 0.386766 Sr\n0.951147 0.205459 0.893648 Sr\n0.946076 0.702959 0.385962 Sr\n0.303650 0.066721 0.105712 Ca\n0.299128 0.570787 0.105754 Ca\n0.805239 0.065328 0.106058 Ca\n0.802460 0.569026 0.105309 Ca\n0.194330 0.927893 0.389526 Ca\n0.198696 0.933190 0.896198 Ca\n0.699241 0.433557 0.895800 Ca\n0.057380 0.286242 0.107330 Ca\n0.051794 0.788217 0.106243 Ca\n0.553341 0.288360 0.106195 Ca\n0.548611 0.790399 0.106530 Ca\n0.949686 0.710732 0.896658 Ca\n0.104301 0.085564 0.247318 Fe\n0.111372 0.090819 0.754633 Fe\n0.102072 0.588679 0.242199 Fe\n0.106640 0.596137 0.753098 Fe\n0.601267 0.085983 0.241537 Fe\n0.608692 0.093705 0.750645 Fe\n0.603457 0.587934 0.243803 Fe\n0.612604 0.591404 0.755767 Fe\n0.353318 0.405862 0.242052 Fe\n0.360250 0.409522 0.751329 Fe\n0.350691 0.907652 0.247411 Fe\n0.358106 0.909892 0.755080 Fe\n0.853944 0.407572 0.244316 Fe\n0.858002 0.415437 0.758073 Fe\n0.853757 0.905646 0.242648 Fe\n0.861838 0.907215 0.751775 Fe\n0.011464 0.000864 0.006076 Co\n0.002365 0.998477 0.496300 Co\n0.006874 0.502141 0.004045 Co\n0.005021 0.499489 0.498702 Co\n0.508320 0.001757 0.005757 Co\n0.505202 0.999447 0.498614 Co\n0.509492 0.505005 0.007560 Co\n0.505338 0.498915 0.498372 Co\n0.260951 0.251397 0.005650 Co\n0.253393 0.248578 0.496475 Co\n0.256954 0.754375 0.006341 Co\n0.254516 0.748052 0.499031 Co\n0.760692 0.257089 0.009562 Co\n0.753401 0.251733 0.498916 Co\n0.756775 0.750951 0.002949 Co\n0.753893 0.749645 0.499471 Co\n0.118171 0.110069 0.488554 O\n0.130160 0.115584 0.991714 O\n0.131041 0.627322 0.491861 O\n0.122470 0.630623 0.991211 O\n0.623091 0.125457 0.490522 O\n0.637048 0.134207 0.996613 O\n0.622674 0.620163 0.491036 O\n0.623452 0.616324 0.993337 O\n0.137422 0.383515 0.018594 O\n0.134898 0.369544 0.504472 O\n0.132186 0.883490 0.013655 O\n0.130869 0.876091 0.504189 O\n0.641238 0.384820 0.019178 O\n0.633450 0.377217 0.506980 O\n0.637293 0.883806 0.016415 O\n0.627235 0.881044 0.505516 O\n0.367907 0.113643 0.488815 O\n0.379251 0.117601 0.993381 O\n0.374917 0.617484 0.489780 O\n0.374009 0.623747 0.995582 O\n0.871599 0.122526 0.490812 O\n0.886004 0.115232 0.995858 O\n0.876525 0.622488 0.490820 O\n0.873238 0.613268 0.989410 O\n0.392934 0.390737 0.015583 O\n0.385737 0.379362 0.506571 O\n0.384103 0.883900 0.019040 O\n0.373377 0.870715 0.503710 O\n0.881596 0.376224 0.014555 O\n0.882132 0.377399 0.507097 O\n0.890008 0.883483 0.016583 O\n0.885013 0.886793 0.504483 O\n0.095185 0.103720 0.142580 O\n0.085929 0.093683 0.644801 O\n0.086684 0.604686 0.137197 O\n0.081397 0.594448 0.642570 O\n0.591508 0.104279 0.137992 O\n0.578721 0.092865 0.639010 O\n0.592232 0.608158 0.140642 O\n0.588481 0.594945 0.646851 O\n0.435937 0.404641 0.351559 O\n0.449388 0.406166 0.860051 O\n0.437572 0.909155 0.358269 O\n0.447493 0.907768 0.864017 O\n0.939105 0.408340 0.354463 O\n0.944427 0.405378 0.865633 O\n0.941675 0.906500 0.353267 O\n0.948297 0.895752 0.860096 O\n0.342513 0.282784 0.139449 O\n0.330620 0.296424 0.640241 O\n0.338037 0.786102 0.144390 O\n0.331931 0.798483 0.644592 O\n0.845126 0.283398 0.141096 O\n0.835625 0.304081 0.649350 O\n0.840819 0.784031 0.138894 O\n0.832819 0.798294 0.641030 O\n0.188276 0.199562 0.357403 O\n0.194908 0.209502 0.861611 O\n0.185234 0.704151 0.351440 O\n0.193966 0.715389 0.858839 O\n0.685049 0.197221 0.350010 O\n0.691792 0.213864 0.857481 O\n0.686668 0.698518 0.354017 O\n0.700112 0.707749 0.863458 O\n0.420513 0.059913 0.239262 O\n0.431693 0.063683 0.752163 O\n0.421120 0.561446 0.237784 O\n0.432595 0.566392 0.752025 O\n0.921420 0.062312 0.239335 O\n0.932256 0.064517 0.752392 O\n0.921596 0.562231 0.238597 O\n0.930688 0.573866 0.760617 O\n0.171833 0.429910 0.238814 O\n0.182980 0.440803 0.753049 O\n0.169555 0.926178 0.246885 O\n0.181820 0.935067 0.760133 O\n0.672445 0.428337 0.239551 O\n0.679861 0.434188 0.760119 O\n0.672393 0.927868 0.238936 O\n0.685075 0.939539 0.752824 O\n",
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],
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"density": 4.621400841799303,
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"formula_full": "Sr20 Ca12 Fe16 Co16 O80",
"formula_reduced": "Sr5Ca3Fe4(CoO5)4",
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"updated_at": "2021-11-28T01:38:29.926000Z",
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},
{
"id": "mp-706836",
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"structure_string": "Mn27 Nb13 O60\n1.0\n4.759707 0.005748 3.173440\n1.701345 4.429151 3.166452\n0.452717 0.221026 56.891841\nMn Nb O\n27 13 60\ndirect\n0.283029 0.281717 0.027673 Mn\n0.282662 0.286454 0.128094 Mn\n0.784866 0.778924 0.077902 Mn\n0.283137 0.284358 0.228559 Mn\n0.786042 0.784650 0.178274 Mn\n0.280696 0.289408 0.328465 Mn\n0.783062 0.783814 0.278477 Mn\n0.269231 0.275263 0.431532 Mn\n0.483882 0.491580 0.454273 Mn\n0.785045 0.770654 0.379677 Mn\n0.283991 0.284207 0.531305 Mn\n0.495455 0.497589 0.552872 Mn\n0.784002 0.773155 0.481882 Mn\n0.276154 0.286631 0.632013 Mn\n0.493086 0.495620 0.651808 Mn\n0.784917 0.782485 0.580709 Mn\n-0.001101 0.985621 0.699690 Mn\n0.313901 0.300510 0.728069 Mn\n0.512623 0.511209 0.747960 Mn\n0.799791 0.780347 0.680251 Mn\n0.293313 0.292800 0.826092 Mn\n0.507966 0.507820 0.848361 Mn\n0.800117 0.808446 0.776434 Mn\n0.303604 0.298703 0.923958 Mn\n0.518377 0.506861 0.946845 Mn\n0.791482 0.794323 0.877491 Mn\n0.786005 0.809027 0.974477 Mn\n0.001202 0.024338 0.995717 Nb\n0.505608 0.496282 0.048105 Nb\n0.495251 0.493203 0.149423 Nb\n0.993232 0.995507 0.099176 Nb\n0.494036 0.493331 0.249800 Nb\n0.991960 0.993714 0.300018 Nb\n0.994522 0.994206 0.199582 Nb\n0.493307 0.491372 0.350910 Nb\n-0.007430 0.977021 0.403546 Nb\n0.990015 0.985267 0.502521 Nb\n0.984979 -0.005612 0.602064 Nb\n0.010355 0.003618 0.798655 Nb\n0.010030 0.006825 0.896998 Nb\n0.117274 0.359949 0.072795 O\n0.356319 0.717821 0.012991 O\n0.712993 0.114907 0.037545 O\n0.225152 0.852759 0.062292 O\n0.614464 0.220739 0.086163 O\n0.115306 0.364057 0.172380 O\n0.860034 0.601369 0.024804 O\n0.362966 0.721181 0.111683 O\n0.719675 0.119592 0.136322 O\n0.219643 0.867538 0.161378 O\n0.616312 0.219422 0.186680 O\n0.117582 0.363835 0.272532 O\n0.861834 0.618275 0.122471 O\n0.365746 0.721644 0.211436 O\n0.719540 0.117204 0.236552 O\n0.218688 0.865993 0.261739 O\n0.620503 0.220721 0.286447 O\n0.119470 0.358138 0.371262 O\n0.864809 0.615101 0.222346 O\n0.370471 0.712191 0.311108 O\n0.725024 0.119796 0.336705 O\n0.228838 0.867876 0.358962 O\n0.614182 0.233868 0.385850 O\n0.091611 0.360130 0.472224 O\n0.855635 0.617706 0.322602 O\n0.365202 0.736311 0.409217 O\n0.727061 0.104393 0.436314 O\n0.183741 0.891665 0.461843 O\n0.596242 0.184828 0.492403 O\n0.092631 0.359251 0.571917 O\n0.883461 0.636846 0.418036 O\n0.365562 0.702094 0.510558 O\n0.725815 0.092708 0.538061 O\n0.179203 0.912173 0.560557 O\n0.579533 0.192318 0.593761 O\n0.097744 0.372134 0.670575 O\n0.889241 0.611256 0.521121 O\n0.360591 0.709930 0.610403 O\n0.724386 0.094507 0.637915 O\n0.198280 0.894241 0.661242 O\n0.608613 0.176141 0.690716 O\n0.095409 0.379107 0.770782 O\n0.887341 0.609885 0.619745 O\n0.392631 0.690719 0.710373 O\n0.705019 0.103867 0.736856 O\n0.210916 0.918076 0.757083 O\n0.613905 0.207265 0.786097 O\n0.100240 0.374721 0.871614 O\n0.923678 0.594748 0.720166 O\n0.369668 0.733180 0.808003 O\n0.722504 0.100693 0.834747 O\n0.206949 0.895943 0.860328 O\n0.632070 0.193733 0.886691 O\n0.094273 0.371659 0.975514 O\n0.901707 0.626556 0.815655 O\n0.359528 0.731425 0.909981 O\n0.710320 0.109219 0.935713 O\n0.202035 0.880582 0.963520 O\n0.623166 0.190411 0.989625 O\n0.895860 0.615360 0.920041 O\n",
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"elements": [
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"Nb",
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],
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"formula_full": "Mn27 Nb13 O60",
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},
{
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{
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{
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"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.3505626016456445,
"density_atomic": 0.07419726697305304,
"volume": 1940.7722935711083,
"volume_molar": 8.116391621523096,
"formula_full": "Sr16 Ca16 Mn28 Fe4 O80",
"formula_reduced": "Sr4Ca4Mn7FeO20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1108.68111948,
"energy_per_atom": -7.699174440833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.99311948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.550264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.578000Z",
"spacegroup": 1
},
{
"id": "mp-1076449",
"created_at": "2022-09-04T14:42:28.186195Z",
"structure_string": "Sr4 Ca28 Mn28 Fe4 O80\n1.0\n-0.010196 0.009284 10.906237\n11.136304 0.006036 -0.010406\n-5.554566 15.361377 -5.434996\nSr Ca Mn Fe O\n4 28 28 4 80\ndirect\n0.307714 0.561267 0.610005 Sr\n0.057673 0.299015 0.610906 Sr\n0.559689 0.299419 0.611280 Sr\n0.447353 0.199934 0.888469 Sr\n0.305886 0.063875 0.108679 Ca\n0.304696 0.059243 0.604391 Ca\n0.306321 0.564523 0.108738 Ca\n0.805532 0.062563 0.107554 Ca\n0.805086 0.061218 0.606448 Ca\n0.807296 0.563927 0.108906 Ca\n0.807257 0.563456 0.606522 Ca\n0.197793 0.436435 0.391755 Ca\n0.198195 0.437987 0.894468 Ca\n0.198752 0.935815 0.391239 Ca\n0.197401 0.937192 0.892808 Ca\n0.699552 0.436573 0.392515 Ca\n0.700112 0.438177 0.894981 Ca\n0.698965 0.936291 0.392103 Ca\n0.699737 0.936973 0.893278 Ca\n0.057048 0.294163 0.108361 Ca\n0.056256 0.793475 0.108040 Ca\n0.055838 0.795786 0.606874 Ca\n0.557465 0.295521 0.109363 Ca\n0.556141 0.794119 0.108408 Ca\n0.556431 0.795758 0.606674 Ca\n0.448843 0.204874 0.391770 Ca\n0.448929 0.706097 0.392373 Ca\n0.449156 0.707186 0.894355 Ca\n0.948254 0.205419 0.391711 Ca\n0.949823 0.205996 0.891640 Ca\n0.948936 0.705447 0.392059 Ca\n0.948044 0.706041 0.892788 Ca\n0.004865 0.998648 0.498808 Mn\n0.003771 0.500188 0.497837 Mn\n0.505811 0.998473 0.498555 Mn\n0.506364 0.501243 0.001392 Mn\n0.505034 0.499537 0.497664 Mn\n0.255745 0.251078 0.000969 Mn\n0.253674 0.247180 0.496876 Mn\n0.255829 0.750742 0.000497 Mn\n0.254747 0.750070 0.497920 Mn\n0.756988 0.250478 0.000698 Mn\n0.754499 0.248843 0.498289 Mn\n0.755544 0.749954 0.499250 Mn\n0.110335 0.096018 0.249240 Mn\n0.107727 0.093198 0.749132 Mn\n0.112118 0.596516 0.250157 Mn\n0.109474 0.601474 0.752082 Mn\n0.610991 0.097152 0.250408 Mn\n0.614182 0.092593 0.748849 Mn\n0.611399 0.596709 0.250924 Mn\n0.616446 0.602104 0.752381 Mn\n0.359928 0.405011 0.250611 Mn\n0.363404 0.405288 0.752688 Mn\n0.360801 0.903034 0.249912 Mn\n0.360476 0.901427 0.748267 Mn\n0.859626 0.403915 0.249437 Mn\n0.864415 0.402872 0.751433 Mn\n0.860854 0.902951 0.250705 Mn\n0.860698 0.901232 0.749286 Mn\n0.005712 0.000223 0.000014 Fe\n0.006539 0.499869 0.000516 Fe\n0.505718 0.000779 0.001698 Fe\n0.755995 0.750208 0.001333 Fe\n0.122485 0.116903 0.485161 O\n0.124535 0.122460 0.988310 O\n0.120973 0.621544 0.485524 O\n0.125451 0.622682 0.987227 O\n0.622287 0.117493 0.484540 O\n0.629232 0.121064 0.990629 O\n0.623429 0.620958 0.487611 O\n0.622516 0.618996 0.989508 O\n0.139054 0.378675 0.014286 O\n0.130463 0.376163 0.504649 O\n0.136897 0.879985 0.012894 O\n0.134789 0.878968 0.510505 O\n0.640263 0.379970 0.014979 O\n0.636097 0.380603 0.508482 O\n0.634184 0.879134 0.013213 O\n0.635919 0.878240 0.511516 O\n0.371440 0.114542 0.486048 O\n0.370822 0.119001 0.991095 O\n0.373392 0.619164 0.486169 O\n0.372161 0.621196 0.988142 O\n0.871666 0.114870 0.485750 O\n0.873707 0.118838 0.987294 O\n0.872742 0.618397 0.486826 O\n0.872458 0.615908 0.986830 O\n0.385882 0.385490 0.014975 O\n0.382442 0.378701 0.504925 O\n0.384238 0.881311 0.013513 O\n0.385801 0.881505 0.511197 O\n0.885818 0.379597 0.013226 O\n0.880881 0.383299 0.508856 O\n0.886390 0.883572 0.013408 O\n0.885243 0.881278 0.512182 O\n0.081180 0.095106 0.134068 O\n0.076780 0.083460 0.630163 O\n0.081268 0.595140 0.131731 O\n0.073591 0.591007 0.632073 O\n0.579977 0.096121 0.133856 O\n0.580687 0.084928 0.629875 O\n0.578746 0.594966 0.133184 O\n0.577352 0.590018 0.632919 O\n0.446555 0.407650 0.366203 O\n0.449170 0.411984 0.869410 O\n0.446217 0.905292 0.367160 O\n0.446254 0.909757 0.866781 O\n0.943762 0.406716 0.365253 O\n0.953186 0.403386 0.868881 O\n0.944790 0.906247 0.367586 O\n0.947562 0.905878 0.866326 O\n0.329316 0.290551 0.135620 O\n0.322464 0.292785 0.632803 O\n0.328555 0.788473 0.131728 O\n0.325754 0.793575 0.630128 O\n0.829777 0.288927 0.132686 O\n0.821463 0.287294 0.630143 O\n0.830831 0.788368 0.135176 O\n0.827047 0.788805 0.631144 O\n0.194372 0.207655 0.364745 O\n0.191450 0.210893 0.865922 O\n0.197091 0.713398 0.369162 O\n0.197128 0.715701 0.869849 O\n0.696280 0.210724 0.367751 O\n0.695592 0.211979 0.867933 O\n0.697033 0.712414 0.369317 O\n0.697802 0.713761 0.866970 O\n0.425429 0.073263 0.250211 O\n0.425228 0.064514 0.741916 O\n0.425014 0.573475 0.250506 O\n0.436101 0.575497 0.757135 O\n0.926534 0.073755 0.249800 O\n0.922240 0.073032 0.749012 O\n0.924566 0.572233 0.250331 O\n0.925750 0.575827 0.749874 O\n0.176582 0.423205 0.250186 O\n0.184207 0.436699 0.757793 O\n0.173850 0.926835 0.249650 O\n0.175429 0.924429 0.750700 O\n0.674638 0.424719 0.250313 O\n0.683502 0.439076 0.758904 O\n0.677107 0.925839 0.250054 O\n0.677251 0.921359 0.750308 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.015817269708174,
"density_atomic": 0.07714373247659494,
"volume": 1866.6454859918654,
"volume_molar": 7.8063901844872365,
"formula_full": "Sr4 Ca28 Mn28 Fe4 O80",
"formula_reduced": "SrCa7Mn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1113.79136864,
"energy_per_atom": -7.734662282222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1003.10336864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.6798554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.538000Z",
"spacegroup": 1
}
]
}