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{
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{
"id": "mp-1076614",
"created_at": "2022-09-04T14:46:09.570429Z",
"structure_string": "Sr12 Ca20 Fe20 Co12 O80\n1.0\n0.005449 -0.001501 10.808350\n11.276643 -0.003320 0.005345\n-5.645685 15.452169 -5.409088\nSr Ca Fe Co O\n12 20 20 12 80\ndirect\n0.309819 0.566801 0.608917 Sr\n0.804958 0.063859 0.608551 Sr\n0.803834 0.564513 0.610862 Sr\n0.198029 0.436736 0.387124 Sr\n0.198185 0.440949 0.894459 Sr\n0.693023 0.930585 0.385040 Sr\n0.052853 0.294813 0.609384 Sr\n0.058729 0.799763 0.609003 Sr\n0.559392 0.295024 0.611253 Sr\n0.450578 0.206244 0.891710 Sr\n0.938909 0.203243 0.385927 Sr\n0.946147 0.205257 0.892834 Sr\n0.302590 0.065075 0.107104 Ca\n0.306712 0.064235 0.604930 Ca\n0.301628 0.572829 0.108428 Ca\n0.805362 0.066032 0.104724 Ca\n0.799331 0.568133 0.107625 Ca\n0.200829 0.928545 0.391822 Ca\n0.198277 0.932802 0.897575 Ca\n0.691115 0.429433 0.389844 Ca\n0.692114 0.434310 0.896395 Ca\n0.700551 0.933602 0.894992 Ca\n0.051541 0.285919 0.107230 Ca\n0.053827 0.789859 0.106442 Ca\n0.555682 0.288649 0.107064 Ca\n0.551709 0.786039 0.105210 Ca\n0.556462 0.789614 0.606508 Ca\n0.446970 0.209371 0.389883 Ca\n0.446962 0.706096 0.392150 Ca\n0.447080 0.713279 0.896343 Ca\n0.948717 0.709988 0.391626 Ca\n0.950701 0.716476 0.898240 Ca\n0.006038 0.997083 0.496528 Fe\n0.002419 0.500614 0.496583 Fe\n0.258440 0.252284 0.005131 Fe\n0.253410 0.246311 0.495351 Fe\n0.106784 0.085506 0.248139 Fe\n0.112102 0.087747 0.753824 Fe\n0.104668 0.594422 0.249922 Fe\n0.107961 0.597728 0.752977 Fe\n0.599552 0.089588 0.244750 Fe\n0.603268 0.087214 0.749751 Fe\n0.603061 0.588233 0.248665 Fe\n0.608911 0.599170 0.756745 Fe\n0.353648 0.408613 0.245074 Fe\n0.359746 0.411503 0.750922 Fe\n0.351511 0.907401 0.249143 Fe\n0.360607 0.906677 0.749040 Fe\n0.850798 0.412707 0.248455 Fe\n0.856283 0.417583 0.757714 Fe\n0.854821 0.904046 0.243635 Fe\n0.854179 0.904173 0.750521 Fe\n0.009784 0.000279 0.003853 Co\n0.005379 0.503148 0.003642 Co\n0.509326 0.999697 0.002947 Co\n0.501496 0.996383 0.496380 Co\n0.507579 0.503364 0.004452 Co\n0.502463 0.498440 0.495093 Co\n0.258659 0.753398 0.003771 Co\n0.258556 0.750853 0.498567 Co\n0.757787 0.253144 0.005565 Co\n0.749275 0.248336 0.495915 Co\n0.757141 0.749905 0.000944 Co\n0.752217 0.745734 0.494920 Co\n0.124027 0.117190 0.487819 O\n0.127824 0.119240 0.992500 O\n0.122927 0.627347 0.487576 O\n0.122616 0.627177 0.993787 O\n0.616050 0.115499 0.486884 O\n0.632052 0.123131 0.992013 O\n0.617539 0.612613 0.480807 O\n0.620657 0.617834 0.986325 O\n0.136682 0.383635 0.020192 O\n0.131513 0.378057 0.507297 O\n0.138302 0.883222 0.014880 O\n0.141942 0.879893 0.505668 O\n0.635713 0.385657 0.018336 O\n0.625981 0.376671 0.503642 O\n0.640567 0.876933 0.012862 O\n0.635146 0.865985 0.506834 O\n0.368949 0.112849 0.483566 O\n0.376263 0.114831 0.989992 O\n0.379661 0.622308 0.489784 O\n0.378654 0.621915 0.992946 O\n0.871828 0.118403 0.490238 O\n0.876640 0.112970 0.991487 O\n0.868304 0.621400 0.485541 O\n0.870102 0.618994 0.988580 O\n0.388232 0.387389 0.018067 O\n0.384880 0.379132 0.506274 O\n0.390086 0.885326 0.014228 O\n0.389922 0.880344 0.509463 O\n0.881624 0.382067 0.015623 O\n0.875578 0.382875 0.504303 O\n0.892599 0.886014 0.017462 O\n0.886086 0.878225 0.504461 O\n0.099465 0.108162 0.145017 O\n0.091535 0.088821 0.641212 O\n0.089991 0.613301 0.145451 O\n0.076386 0.595574 0.638248 O\n0.590625 0.106895 0.139706 O\n0.583425 0.092894 0.639674 O\n0.594428 0.610332 0.145168 O\n0.582836 0.604856 0.644395 O\n0.438928 0.394615 0.354085 O\n0.448244 0.399139 0.858321 O\n0.439077 0.890993 0.357369 O\n0.459046 0.893198 0.855145 O\n0.941733 0.407846 0.358985 O\n0.946459 0.402767 0.864479 O\n0.945266 0.898791 0.355910 O\n0.949371 0.892995 0.858289 O\n0.341562 0.284606 0.138153 O\n0.333468 0.289902 0.639177 O\n0.340959 0.789076 0.141872 O\n0.331025 0.796531 0.632580 O\n0.840051 0.287866 0.141447 O\n0.831376 0.300948 0.646794 O\n0.838169 0.782131 0.136936 O\n0.828109 0.792757 0.638400 O\n0.194067 0.204318 0.358785 O\n0.194079 0.209588 0.865000 O\n0.199769 0.706046 0.364958 O\n0.204183 0.714811 0.861448 O\n0.686048 0.209070 0.353352 O\n0.688465 0.211881 0.859672 O\n0.698834 0.703921 0.357529 O\n0.705991 0.718691 0.864801 O\n0.421594 0.066101 0.248904 O\n0.421645 0.063880 0.743447 O\n0.422680 0.569410 0.248442 O\n0.431960 0.574244 0.757929 O\n0.924311 0.059821 0.239988 O\n0.933529 0.059142 0.750640 O\n0.924286 0.570846 0.249259 O\n0.934434 0.575503 0.761035 O\n0.173021 0.432557 0.240276 O\n0.182828 0.440944 0.751062 O\n0.171915 0.925182 0.248902 O\n0.188016 0.933890 0.760135 O\n0.670778 0.427582 0.247460 O\n0.678645 0.442221 0.760372 O\n0.675258 0.931287 0.240199 O\n0.674692 0.929589 0.752038 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.371310449721405,
"density_atomic": 0.07647187108027019,
"volume": 1883.0453337390893,
"volume_molar": 7.874975039748593,
"formula_full": "Sr12 Ca20 Fe20 Co12 O80",
"formula_reduced": "Sr3Ca5Fe5Co3O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1039.8430792,
"energy_per_atom": -7.2211324944444435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -920.1070792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 133.9277412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.269000Z",
"spacegroup": 1
},
{
"id": "mp-555921",
"created_at": "2022-09-04T14:47:32.115189Z",
"structure_string": "P8 H72 Au8 C24 Cl8 O24\n1.0\n6.548650 0.000000 0.000000\n0.000000 14.915691 0.000000\n0.000000 0.000000 17.857061\nP H Au C Cl O\n8 72 8 24 8 24\ndirect\n0.691771 0.127275 0.363791 P\n0.191771 0.127275 0.136209 P\n0.808229 0.627275 0.363791 P\n0.308229 0.627275 0.136209 P\n0.191771 0.372725 0.636209 P\n0.691771 0.372725 0.863791 P\n0.308229 0.872725 0.636209 P\n0.808229 0.872725 0.863791 P\n0.242755 0.478868 0.985417 H\n0.443875 0.173124 0.685208 H\n0.317935 0.250974 0.746471 H\n0.742755 0.478868 0.514583 H\n0.463419 0.215759 0.934080 H\n0.368848 0.952358 0.075033 H\n0.554044 0.814192 0.508101 H\n0.670110 0.181507 0.815496 H\n0.443875 0.326876 0.185208 H\n0.595644 0.963638 0.433867 H\n0.257245 0.978868 0.985417 H\n0.817935 0.250974 0.753529 H\n0.036581 0.715759 0.934080 H\n0.767774 0.720150 0.064509 H\n0.257245 0.521132 0.485417 H\n0.170110 0.181507 0.684504 H\n0.095644 0.963638 0.066133 H\n0.368848 0.547642 0.575033 H\n0.056125 0.826876 0.185208 H\n0.757245 0.521132 0.014583 H\n0.904356 0.036362 0.933867 H\n0.829890 0.818493 0.315496 H\n0.945956 0.185808 0.008101 H\n0.732226 0.279850 0.564509 H\n0.742755 0.021132 0.014583 H\n0.829890 0.681507 0.815496 H\n0.732226 0.220150 0.064509 H\n0.131152 0.047642 0.575033 H\n0.757245 0.978868 0.514583 H\n0.963419 0.215759 0.565920 H\n0.904356 0.463638 0.433867 H\n0.670110 0.318493 0.315496 H\n0.868848 0.547642 0.924967 H\n0.963419 0.284241 0.065920 H\n0.182065 0.749026 0.246471 H\n0.329890 0.818493 0.184504 H\n0.536581 0.715759 0.565920 H\n0.317935 0.249026 0.246471 H\n0.054044 0.685808 0.491899 H\n0.131152 0.452358 0.075033 H\n0.556125 0.673124 0.814792 H\n0.267774 0.720150 0.435491 H\n0.267774 0.779850 0.935491 H\n0.682065 0.749026 0.253529 H\n0.943875 0.326876 0.314792 H\n0.445956 0.185808 0.491899 H\n0.556125 0.826876 0.314792 H\n0.817935 0.249026 0.253529 H\n0.631152 0.047642 0.924967 H\n0.170110 0.318493 0.184504 H\n0.036581 0.784241 0.434080 H\n0.329890 0.681507 0.684504 H\n0.182065 0.750974 0.746471 H\n0.767774 0.779850 0.564509 H\n0.554044 0.685808 0.008101 H\n0.054044 0.814192 0.991899 H\n0.404356 0.036362 0.566133 H\n0.232226 0.279850 0.935491 H\n0.868848 0.952358 0.424967 H\n0.242755 0.021132 0.485417 H\n0.056125 0.673124 0.685208 H\n0.536581 0.784241 0.065920 H\n0.232226 0.220150 0.435491 H\n0.095644 0.536362 0.566133 H\n0.943875 0.173124 0.814792 H\n0.631152 0.452358 0.424967 H\n0.445956 0.314192 0.991899 H\n0.463419 0.284241 0.434080 H\n0.595644 0.536362 0.933867 H\n0.682065 0.750974 0.753529 H\n0.945956 0.314192 0.508101 H\n0.404356 0.463638 0.066133 H\n0.204118 0.040077 0.238340 Au\n0.204118 0.459923 0.738340 Au\n0.295882 0.540077 0.238340 Au\n0.704118 0.040077 0.261660 Au\n0.795882 0.959923 0.761660 Au\n0.295882 0.959923 0.738340 Au\n0.795882 0.540077 0.261660 Au\n0.704118 0.459923 0.761660 Au\n0.101007 0.783401 0.938822 C\n0.244603 0.512310 0.546166 C\n0.601007 0.716599 0.061178 C\n0.898993 0.283401 0.561178 C\n0.255397 0.487690 0.046166 C\n0.601007 0.783401 0.561178 C\n0.255397 0.012310 0.546166 C\n0.186226 0.718670 0.691181 C\n0.101007 0.716599 0.438822 C\n0.313774 0.218670 0.691181 C\n0.186226 0.781330 0.191181 C\n0.813774 0.218670 0.808819 C\n0.686226 0.718670 0.808819 C\n0.813774 0.281330 0.308819 C\n0.398993 0.283401 0.938822 C\n0.744603 0.987690 0.453834 C\n0.755397 0.012310 0.953834 C\n0.313774 0.281330 0.191181 C\n0.755397 0.487690 0.453834 C\n0.398993 0.216599 0.438822 C\n0.744603 0.512310 0.953834 C\n0.244603 0.987690 0.046166 C\n0.686226 0.781330 0.308819 C\n0.898993 0.216599 0.061178 C\n0.783104 0.059311 0.660361 Cl\n0.783104 0.440689 0.160361 Cl\n0.283104 0.440689 0.339639 Cl\n0.216896 0.940689 0.339639 Cl\n0.283104 0.059311 0.839639 Cl\n0.716896 0.559311 0.660361 Cl\n0.216896 0.559311 0.839639 Cl\n0.716896 0.940689 0.160361 Cl\n0.961982 0.338577 0.624333 O\n0.835034 0.285513 0.868001 O\n0.266307 0.083731 0.059000 O\n0.164966 0.785513 0.631999 O\n0.664966 0.714487 0.368001 O\n0.233693 0.583731 0.059000 O\n0.766307 0.416269 0.941000 O\n0.733693 0.916269 0.941000 O\n0.335034 0.214487 0.131999 O\n0.335034 0.285513 0.631999 O\n0.538018 0.838577 0.624333 O\n0.664966 0.785513 0.868001 O\n0.233693 0.916269 0.559000 O\n0.164966 0.714487 0.131999 O\n0.538018 0.661423 0.124333 O\n0.461982 0.161423 0.375667 O\n0.766307 0.083731 0.441000 O\n0.461982 0.338577 0.875667 O\n0.038018 0.661423 0.375667 O\n0.835034 0.214487 0.368001 O\n0.733693 0.583731 0.441000 O\n0.038018 0.838577 0.875667 O\n0.266307 0.416269 0.559000 O\n0.961982 0.161423 0.124333 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"P",
"H",
"Au",
"C",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-H-O-P",
"density": 2.715110434253367,
"density_atomic": 0.08255765573895145,
"volume": 1744.2355734437297,
"volume_molar": 7.29446676519268,
"formula_full": "P8 H72 Au8 C24 Cl8 O24",
"formula_reduced": "PH9AuC3ClO3",
"formula_anonymous": "ABCD3E3F9",
"energy": -766.48237469,
"energy_per_atom": -5.322794268680556,
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"energy_uncorrected": -745.08237469,
"band_gap": 3.3279,
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"total_magnetization": 0.3425454,
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"updated_at": "2021-11-28T01:38:17.645000Z",
"spacegroup": 61
},
{
"id": "mp-1099990",
"created_at": "2022-09-04T14:47:28.175397Z",
"structure_string": "Ba4 Sr28 Co16 Cu16 O80\n1.0\n0.019673 0.011230 11.094985\n11.073435 -0.014004 0.019780\n-5.565595 16.062091 -5.542180\nBa Sr Co Cu O\n4 28 16 16 80\ndirect\n0.307901 0.060313 0.119811 Ba\n0.310042 0.558094 0.118655 Ba\n0.809516 0.059718 0.119715 Ba\n0.057286 0.811854 0.119659 Ba\n0.308411 0.057739 0.612108 Sr\n0.303192 0.557298 0.611604 Sr\n0.808020 0.058506 0.611239 Sr\n0.805003 0.556141 0.111598 Sr\n0.803966 0.559059 0.611979 Sr\n0.193218 0.443917 0.389090 Sr\n0.196075 0.438491 0.885795 Sr\n0.195497 0.942359 0.388921 Sr\n0.192167 0.943430 0.885655 Sr\n0.693219 0.443619 0.388633 Sr\n0.690383 0.442347 0.885348 Sr\n0.696327 0.945432 0.387193 Sr\n0.693466 0.940510 0.886270 Sr\n0.055866 0.304549 0.110069 Sr\n0.056216 0.303365 0.611722 Sr\n0.055696 0.799771 0.611242 Sr\n0.555675 0.307833 0.111797 Sr\n0.560225 0.307182 0.613275 Sr\n0.559241 0.801961 0.111090 Sr\n0.553869 0.806710 0.612971 Sr\n0.446391 0.198465 0.391401 Sr\n0.442958 0.196559 0.885967 Sr\n0.443235 0.698542 0.390890 Sr\n0.444570 0.692358 0.884651 Sr\n0.945791 0.196670 0.390075 Sr\n0.942660 0.193629 0.884496 Sr\n0.946609 0.693032 0.390391 Sr\n0.940545 0.694416 0.885467 Sr\n0.994504 0.996763 0.990543 Co\n0.000975 0.999482 0.500815 Co\n0.995980 0.496278 0.994909 Co\n0.999737 0.498855 0.501577 Co\n0.496942 0.998114 0.995533 Co\n0.501544 0.000587 0.501383 Co\n0.499379 0.498268 0.996089 Co\n0.499923 0.500560 0.500043 Co\n0.248033 0.248186 0.996041 Co\n0.251289 0.251804 0.501707 Co\n0.247069 0.746115 0.992118 Co\n0.249598 0.749768 0.501365 Co\n0.748223 0.249700 0.997543 Co\n0.752520 0.251736 0.501556 Co\n0.746928 0.747124 0.995260 Co\n0.749723 0.750378 0.498933 Co\n0.121255 0.111144 0.257738 Cu\n0.114234 0.098430 0.748064 Cu\n0.110265 0.595623 0.249627 Cu\n0.113250 0.596898 0.748507 Cu\n0.619427 0.104808 0.251225 Cu\n0.613755 0.100245 0.749203 Cu\n0.621232 0.603683 0.254702 Cu\n0.614090 0.600600 0.748659 Cu\n0.365889 0.400330 0.253164 Cu\n0.364086 0.398154 0.746921 Cu\n0.374943 0.899424 0.255159 Cu\n0.364178 0.900269 0.750023 Cu\n0.863536 0.403418 0.250474 Cu\n0.865798 0.400118 0.749990 Cu\n0.865450 0.893022 0.252720 Cu\n0.862276 0.899544 0.746763 Cu\n0.120539 0.114368 0.497594 O\n0.122206 0.127581 0.992909 O\n0.122175 0.622650 0.495357 O\n0.129302 0.630166 0.992303 O\n0.632318 0.131860 0.496693 O\n0.628316 0.132179 0.993891 O\n0.612979 0.620787 0.496794 O\n0.624956 0.625582 0.994199 O\n0.116080 0.379164 0.998617 O\n0.123464 0.376112 0.504379 O\n0.115006 0.881247 0.996939 O\n0.134856 0.868900 0.504793 O\n0.618433 0.383170 0.001232 O\n0.629914 0.377451 0.507062 O\n0.616069 0.879882 0.999705 O\n0.623935 0.884054 0.504132 O\n0.382120 0.119817 0.497193 O\n0.378563 0.115314 0.993101 O\n0.365082 0.630874 0.497394 O\n0.380838 0.614555 0.993652 O\n0.872380 0.122952 0.494693 O\n0.879338 0.115115 0.993275 O\n0.871800 0.618468 0.496906 O\n0.876478 0.612870 0.992818 O\n0.373628 0.370631 0.999481 O\n0.383484 0.387241 0.505912 O\n0.367608 0.866056 0.998621 O\n0.376480 0.878437 0.506284 O\n0.866302 0.367534 0.998976 O\n0.870815 0.371305 0.504218 O\n0.869265 0.871661 0.997810 O\n0.886517 0.883464 0.505505 O\n0.072497 0.093463 0.145721 O\n0.076448 0.083610 0.636565 O\n0.061581 0.571279 0.135271 O\n0.071282 0.581138 0.636253 O\n0.569391 0.087067 0.138164 O\n0.576072 0.085527 0.637308 O\n0.580786 0.585966 0.141999 O\n0.574678 0.587533 0.637442 O\n0.433713 0.413844 0.365324 O\n0.437470 0.414282 0.859408 O\n0.441584 0.912323 0.366203 O\n0.439077 0.916163 0.861976 O\n0.935783 0.414173 0.362136 O\n0.938783 0.415529 0.862041 O\n0.936378 0.909873 0.364791 O\n0.935697 0.914280 0.858998 O\n0.325601 0.313387 0.138827 O\n0.323706 0.302372 0.633924 O\n0.331695 0.812356 0.141891 O\n0.324007 0.801814 0.639005 O\n0.822806 0.314527 0.135838 O\n0.827279 0.302440 0.638600 O\n0.815999 0.802023 0.138600 O\n0.820356 0.804170 0.634206 O\n0.190657 0.203836 0.370266 O\n0.186724 0.193414 0.860258 O\n0.187467 0.696594 0.360072 O\n0.188993 0.695786 0.860373 O\n0.693148 0.200638 0.362246 O\n0.686820 0.196771 0.860977 O\n0.692085 0.700278 0.367604 O\n0.685176 0.694134 0.861330 O\n0.471638 0.048473 0.262924 O\n0.452186 0.051685 0.749043 O\n0.468547 0.546905 0.262099 O\n0.451085 0.550562 0.747335 O\n0.971824 0.036783 0.260762 O\n0.952376 0.050307 0.747624 O\n0.948754 0.557050 0.251935 O\n0.950373 0.553060 0.748547 O\n0.201960 0.446257 0.249892 O\n0.201007 0.444033 0.748534 O\n0.223521 0.970057 0.260347 O\n0.201511 0.945788 0.748315 O\n0.701666 0.445190 0.251247 O\n0.703414 0.449170 0.750003 O\n0.706225 0.951575 0.248688 O\n0.701660 0.947768 0.749518 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.253172044530631,
"density_atomic": 0.07297788596339645,
"volume": 1973.2004853117578,
"volume_molar": 8.252007687672027,
"formula_full": "Ba4 Sr28 Co16 Cu16 O80",
"formula_reduced": "BaSr7Co4(CuO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -915.37167832,
"energy_per_atom": -6.356747766111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -834.20367832,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.6673402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.938000Z",
"spacegroup": 1
},
{
"id": "mp-1099816",
"created_at": "2022-09-04T14:47:27.815822Z",
"structure_string": "Sr20 Ca12 Fe4 Co28 O80\n1.0\n0.057740 -0.005199 10.799978\n11.209542 0.010161 0.060098\n-5.619519 15.719327 -5.436137\nSr Ca Fe Co O\n20 12 4 28 80\ndirect\n0.307508 0.059479 0.608914 Sr\n0.305577 0.566026 0.609251 Sr\n0.807010 0.060365 0.610689 Sr\n0.812317 0.560627 0.612368 Sr\n0.194357 0.437727 0.383542 Sr\n0.199796 0.437710 0.894068 Sr\n0.694865 0.434999 0.383480 Sr\n0.693774 0.935012 0.383458 Sr\n0.701500 0.939671 0.891870 Sr\n0.057560 0.295673 0.610399 Sr\n0.059103 0.802530 0.610952 Sr\n0.560820 0.295758 0.611406 Sr\n0.556347 0.800922 0.611490 Sr\n0.442857 0.198823 0.383120 Sr\n0.446734 0.206748 0.892574 Sr\n0.440754 0.697132 0.383289 Sr\n0.452592 0.704592 0.894283 Sr\n0.946443 0.198640 0.383434 Sr\n0.943473 0.199652 0.891461 Sr\n0.946745 0.701112 0.383618 Sr\n0.303809 0.063745 0.109162 Ca\n0.304198 0.566782 0.108821 Ca\n0.802695 0.067983 0.108832 Ca\n0.802997 0.569740 0.108905 Ca\n0.191825 0.931985 0.388176 Ca\n0.191645 0.934710 0.894383 Ca\n0.698230 0.435695 0.896303 Ca\n0.048365 0.290072 0.110116 Ca\n0.060507 0.794513 0.110625 Ca\n0.548522 0.293564 0.109544 Ca\n0.556131 0.793067 0.109736 Ca\n0.954072 0.712586 0.896938 Ca\n0.106870 0.597279 0.755253 Fe\n0.616110 0.591360 0.755278 Fe\n0.362082 0.411212 0.751555 Fe\n0.358986 0.912357 0.755919 Fe\n0.011263 0.004707 0.010742 Co\n0.001888 0.998467 0.496337 Co\n0.007164 0.504158 0.005761 Co\n0.003611 0.500537 0.498689 Co\n0.505633 0.002115 0.003569 Co\n0.498922 0.996314 0.493327 Co\n0.510944 0.504505 0.008284 Co\n0.505451 0.503835 0.504004 Co\n0.256637 0.252800 0.008683 Co\n0.252701 0.247619 0.499146 Co\n0.260457 0.752964 0.004904 Co\n0.252402 0.751242 0.499502 Co\n0.756439 0.255506 0.009273 Co\n0.750739 0.245247 0.492583 Co\n0.762014 0.751576 0.004800 Co\n0.753515 0.748770 0.497572 Co\n0.106952 0.087290 0.246551 Co\n0.110282 0.092984 0.753350 Co\n0.104354 0.591985 0.241614 Co\n0.605066 0.087724 0.243554 Co\n0.611160 0.098417 0.752458 Co\n0.606207 0.590339 0.243920 Co\n0.354053 0.403925 0.242143 Co\n0.355614 0.903279 0.246433 Co\n0.856420 0.405674 0.244359 Co\n0.860289 0.410401 0.758355 Co\n0.860470 0.903838 0.243146 Co\n0.863582 0.903656 0.750812 Co\n0.119512 0.113736 0.487572 O\n0.118463 0.113661 0.994750 O\n0.121818 0.620706 0.490145 O\n0.122006 0.618534 0.994574 O\n0.621279 0.117347 0.491467 O\n0.619455 0.122379 0.999349 O\n0.619645 0.611363 0.491745 O\n0.630684 0.615725 0.991504 O\n0.137382 0.370945 0.015845 O\n0.136699 0.370835 0.503360 O\n0.142269 0.882525 0.015578 O\n0.128643 0.876585 0.500323 O\n0.631629 0.385356 0.016126 O\n0.636722 0.366894 0.503269 O\n0.648862 0.875590 0.018350 O\n0.631627 0.866208 0.502048 O\n0.367219 0.124133 0.488868 O\n0.362391 0.122625 0.991758 O\n0.371527 0.622580 0.489693 O\n0.385789 0.619912 0.999074 O\n0.871636 0.125338 0.493227 O\n0.874289 0.121655 0.996991 O\n0.869107 0.625935 0.491681 O\n0.875759 0.629587 0.991706 O\n0.387641 0.389146 0.020646 O\n0.389334 0.385072 0.504385 O\n0.396141 0.890475 0.016351 O\n0.376624 0.880492 0.500139 O\n0.887578 0.393950 0.015056 O\n0.883821 0.379686 0.503891 O\n0.898555 0.889193 0.015582 O\n0.880749 0.883461 0.502814 O\n0.094535 0.102370 0.143341 O\n0.082357 0.088656 0.644474 O\n0.090394 0.603245 0.137440 O\n0.078268 0.596228 0.643557 O\n0.586967 0.105118 0.141453 O\n0.579885 0.090587 0.642787 O\n0.596621 0.608115 0.142731 O\n0.586748 0.590438 0.642192 O\n0.433341 0.406043 0.350004 O\n0.447882 0.406898 0.861249 O\n0.438076 0.908463 0.355078 O\n0.451203 0.909064 0.866848 O\n0.933749 0.409296 0.353202 O\n0.942762 0.405409 0.864636 O\n0.939234 0.909843 0.352051 O\n0.947755 0.896216 0.856470 O\n0.337839 0.282788 0.140038 O\n0.330211 0.297337 0.639314 O\n0.340569 0.787505 0.143166 O\n0.329815 0.802260 0.643439 O\n0.842950 0.286595 0.143063 O\n0.834042 0.306603 0.650061 O\n0.848113 0.786119 0.140702 O\n0.829401 0.800649 0.639701 O\n0.183948 0.198380 0.353899 O\n0.189486 0.206866 0.858326 O\n0.181045 0.702558 0.347870 O\n0.197609 0.714786 0.863722 O\n0.685193 0.192709 0.354440 O\n0.687877 0.210891 0.859418 O\n0.684203 0.693845 0.353825 O\n0.703502 0.709729 0.863067 O\n0.424996 0.057562 0.239817 O\n0.432704 0.065280 0.752846 O\n0.425352 0.558851 0.237921 O\n0.435291 0.567590 0.751861 O\n0.925147 0.060268 0.238284 O\n0.933143 0.061882 0.752176 O\n0.924821 0.560118 0.238257 O\n0.932419 0.572807 0.762155 O\n0.173545 0.431516 0.237992 O\n0.184941 0.440788 0.753354 O\n0.175270 0.928030 0.247758 O\n0.183205 0.935764 0.760751 O\n0.674028 0.429535 0.238449 O\n0.679608 0.432974 0.760594 O\n0.678304 0.929070 0.238514 O\n0.687384 0.941003 0.752763 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.699800267073787,
"density_atomic": 0.07565927050329103,
"volume": 1903.2697386863686,
"volume_molar": 7.959554354595645,
"formula_full": "Sr20 Ca12 Fe4 Co28 O80",
"formula_reduced": "Sr5Ca3FeCo7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -998.7066235,
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"formation_energy": null,
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"energy_uncorrected": -888.8586235,
"band_gap": 0.0,
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"total_magnetization": 118.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.919000Z",
"spacegroup": 1
},
{
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{
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{
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"structure_string": "Cs4 Sc12 H24 Se24 O80\n1.0\n0.000000 0.000000 -9.741305\n0.000000 -13.475657 0.000000\n-16.980384 0.000000 0.000000\nCs Sc H Se O\n4 12 24 24 80\ndirect\n0.489322 0.250000 0.709132 Cs\n0.010678 0.250000 0.209132 Cs\n0.510678 0.750000 0.290868 Cs\n0.989322 0.750000 0.790868 Cs\n0.054041 0.250000 0.936961 Sc\n0.445959 0.250000 0.436961 Sc\n0.945959 0.750000 0.063039 Sc\n0.554041 0.750000 0.563039 Sc\n0.677926 0.500230 0.873801 Sc\n0.822074 0.999770 0.373801 Sc\n0.322074 0.000230 0.126199 Sc\n0.177926 0.499770 0.626199 Sc\n0.322074 0.499770 0.126199 Sc\n0.177926 0.000230 0.626199 Sc\n0.677926 0.999770 0.873801 Sc\n0.822074 0.500230 0.373801 Sc\n0.908318 0.399306 0.023780 H\n0.591682 0.100694 0.523780 H\n0.091682 0.899306 0.976220 H\n0.408318 0.600694 0.476220 H\n0.091682 0.600694 0.976220 H\n0.408318 0.899306 0.476220 H\n0.908318 0.100694 0.023780 H\n0.591682 0.399306 0.523780 H\n0.068528 0.414606 0.037186 H\n0.431472 0.085394 0.537186 H\n0.931472 0.914606 0.962814 H\n0.568528 0.585394 0.462814 H\n0.931472 0.585394 0.962814 H\n0.568528 0.914606 0.462814 H\n0.068528 0.085394 0.037186 H\n0.431472 0.414606 0.537186 H\n0.809562 0.461992 0.185649 H\n0.690438 0.038008 0.685649 H\n0.190438 0.961992 0.814351 H\n0.309562 0.538008 0.314351 H\n0.190438 0.538008 0.814351 H\n0.309562 0.961992 0.314351 H\n0.809562 0.038008 0.185649 H\n0.690438 0.461992 0.685649 H\n0.986441 0.406321 0.785049 Se\n0.513559 0.093679 0.285049 Se\n0.013559 0.906321 0.214951 Se\n0.486441 0.593679 0.714951 Se\n0.013559 0.593679 0.214951 Se\n0.486441 0.906321 0.714951 Se\n0.986441 0.093679 0.785049 Se\n0.513559 0.406321 0.285049 Se\n0.676331 0.250000 0.924114 Se\n0.823669 0.250000 0.424114 Se\n0.323669 0.750000 0.075886 Se\n0.176331 0.750000 0.575886 Se\n0.668258 0.510580 0.081559 Se\n0.831742 0.989420 0.581559 Se\n0.331742 0.010580 0.918441 Se\n0.168258 0.489420 0.418441 Se\n0.331742 0.489420 0.918441 Se\n0.168258 0.010580 0.418441 Se\n0.668258 0.989420 0.081559 Se\n0.831742 0.510580 0.581559 Se\n0.655299 0.750000 0.930244 Se\n0.844701 0.750000 0.430244 Se\n0.344701 0.250000 0.069756 Se\n0.155299 0.250000 0.569756 Se\n0.726877 0.652573 0.878913 O\n0.773123 0.847427 0.378913 O\n0.273123 0.152573 0.121087 O\n0.226877 0.347427 0.621087 O\n0.273123 0.347427 0.121087 O\n0.226877 0.152573 0.621087 O\n0.726877 0.847427 0.878913 O\n0.773123 0.652573 0.378913 O\n0.513830 0.451615 0.078958 O\n0.986170 0.048385 0.578958 O\n0.486170 0.951615 0.921042 O\n0.013830 0.548385 0.421042 O\n0.486170 0.548385 0.921042 O\n0.013830 0.951615 0.421042 O\n0.513830 0.048385 0.078958 O\n0.986170 0.451615 0.578958 O\n0.748388 0.475151 0.995019 O\n0.751612 0.024849 0.495019 O\n0.251612 0.975151 0.004981 O\n0.248388 0.524849 0.504981 O\n0.251612 0.524849 0.004981 O\n0.248388 0.975151 0.504981 O\n0.748388 0.024849 0.995019 O\n0.751612 0.475151 0.495019 O\n0.093908 0.365108 0.859183 O\n0.406092 0.134892 0.359183 O\n0.906092 0.865108 0.140817 O\n0.593908 0.634892 0.640817 O\n0.906092 0.634892 0.140817 O\n0.593908 0.865108 0.640817 O\n0.093908 0.134892 0.859183 O\n0.406092 0.365108 0.359183 O\n0.851036 0.250000 0.906425 O\n0.648964 0.250000 0.406425 O\n0.148964 0.750000 0.093575 O\n0.351036 0.750000 0.593575 O\n0.097237 0.492862 0.742984 O\n0.402763 0.007138 0.242984 O\n0.902763 0.992862 0.257016 O\n0.597237 0.507138 0.757016 O\n0.902763 0.507138 0.257016 O\n0.597237 0.992862 0.757016 O\n0.097237 0.007138 0.742984 O\n0.402763 0.492862 0.242984 O\n0.997338 0.363996 0.028541 O\n0.502662 0.136004 0.528541 O\n0.002662 0.863996 0.971459 O\n0.497338 0.636004 0.471459 O\n0.002662 0.636004 0.971459 O\n0.497338 0.863996 0.471459 O\n0.997338 0.136004 0.028541 O\n0.502662 0.363996 0.528541 O\n0.752276 0.750000 0.015945 O\n0.747724 0.750000 0.515945 O\n0.247724 0.250000 0.984055 O\n0.252276 0.250000 0.484055 O\n0.623968 0.348444 0.866555 O\n0.876032 0.151556 0.366555 O\n0.376032 0.848444 0.133445 O\n0.123968 0.651556 0.633445 O\n0.376032 0.651556 0.133445 O\n0.123968 0.848444 0.633445 O\n0.623968 0.151556 0.866555 O\n0.876032 0.348444 0.366555 O\n0.878330 0.485302 0.834071 O\n0.621670 0.014698 0.334071 O\n0.121670 0.985302 0.165929 O\n0.378330 0.514698 0.665929 O\n0.121670 0.514698 0.165929 O\n0.378330 0.985302 0.665929 O\n0.878330 0.014698 0.834071 O\n0.621670 0.485302 0.334071 O\n0.752547 0.423712 0.145435 O\n0.747453 0.076288 0.645435 O\n0.247453 0.923712 0.854565 O\n0.252547 0.576288 0.354565 O\n0.247453 0.576288 0.854565 O\n0.252547 0.923712 0.354565 O\n0.752547 0.076288 0.145435 O\n0.747453 0.423712 0.645435 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Cs",
"Sc",
"H",
"Se",
"O"
],
"chemical_system": "Cs-H-O-Sc-Se",
"density": 3.1811956230252854,
"density_atomic": 0.06460228736402264,
"volume": 2229.023241678504,
"volume_molar": 9.321869249096839,
"formula_full": "Cs4 Sc12 H24 Se24 O80",
"formula_reduced": "CsSc3H6(Se3O10)2",
"formula_anonymous": "AB3C6D6E20",
"energy": -914.46966917,
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"formation_energy": null,
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"energy_uncorrected": -859.50966917,
"band_gap": 4.2325,
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"is_magnetic": false,
"total_magnetization": 0.0073922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.747000Z",
"spacegroup": 62
},
{
"id": "mp-1099661",
"created_at": "2022-09-04T14:46:57.477948Z",
"structure_string": "Sr28 Ca4 Mn12 Fe20 O80\n1.0\n0.019740 -0.012349 11.183617\n11.342171 0.005129 0.020658\n-5.674028 15.862299 -5.619250\nSr Ca Mn Fe O\n28 4 12 20 80\ndirect\n0.306995 0.059308 0.608093 Sr\n0.307342 0.559230 0.608225 Sr\n0.807224 0.059528 0.608236 Sr\n0.805615 0.563991 0.108755 Sr\n0.807121 0.559194 0.608453 Sr\n0.196572 0.436045 0.390135 Sr\n0.198977 0.441725 0.892758 Sr\n0.198062 0.938074 0.389416 Sr\n0.199146 0.941074 0.892764 Sr\n0.698282 0.438267 0.391649 Sr\n0.699491 0.441788 0.892518 Sr\n0.697900 0.939698 0.390237 Sr\n0.699820 0.940754 0.892935 Sr\n0.057189 0.295212 0.109914 Sr\n0.056819 0.298570 0.607862 Sr\n0.057430 0.799285 0.608433 Sr\n0.556641 0.295714 0.108928 Sr\n0.557283 0.298887 0.608078 Sr\n0.557220 0.799918 0.110128 Sr\n0.557174 0.799170 0.608100 Sr\n0.446138 0.199621 0.388530 Sr\n0.448539 0.200872 0.892452 Sr\n0.445324 0.700513 0.388371 Sr\n0.448933 0.701883 0.892683 Sr\n0.946958 0.198548 0.387784 Sr\n0.949641 0.200831 0.892768 Sr\n0.946578 0.703476 0.390551 Sr\n0.949624 0.702320 0.892981 Sr\n0.302598 0.062690 0.105220 Ca\n0.303527 0.564137 0.105366 Ca\n0.806303 0.062341 0.106351 Ca\n0.057337 0.790694 0.105725 Ca\n0.111296 0.097460 0.750800 Mn\n0.110883 0.597454 0.750727 Mn\n0.608272 0.094115 0.247955 Mn\n0.611163 0.096924 0.750579 Mn\n0.611254 0.597648 0.750702 Mn\n0.358959 0.401075 0.247741 Mn\n0.360964 0.403368 0.750640 Mn\n0.355158 0.903673 0.246287 Mn\n0.361367 0.903414 0.750710 Mn\n0.861311 0.403534 0.750773 Mn\n0.860762 0.902540 0.248123 Mn\n0.861552 0.903250 0.750850 Mn\n0.007319 0.001723 0.005070 Fe\n0.003591 0.000378 0.499241 Fe\n0.006035 0.501842 0.002537 Fe\n0.004083 0.499549 0.500006 Fe\n0.505695 0.001268 0.003437 Fe\n0.503187 0.000182 0.499370 Fe\n0.504494 0.501595 0.001888 Fe\n0.503405 0.500440 0.499712 Fe\n0.255153 0.251962 0.002888 Fe\n0.254250 0.249850 0.500176 Fe\n0.255393 0.752514 0.004070 Fe\n0.254090 0.750214 0.500157 Fe\n0.754663 0.249468 0.001068 Fe\n0.752932 0.249173 0.499170 Fe\n0.756708 0.753438 0.003813 Fe\n0.753874 0.750635 0.500431 Fe\n0.106365 0.084977 0.245929 Fe\n0.109205 0.589743 0.248922 Fe\n0.605491 0.590021 0.247870 Fe\n0.857579 0.407082 0.249233 Fe\n0.124820 0.122912 0.492703 O\n0.126561 0.121952 0.993979 O\n0.123584 0.621885 0.491709 O\n0.126175 0.624023 0.995771 O\n0.624342 0.122875 0.493710 O\n0.627038 0.122811 0.995483 O\n0.624514 0.622898 0.492401 O\n0.624715 0.622992 0.992694 O\n0.135973 0.383039 0.011861 O\n0.131613 0.376903 0.506298 O\n0.134791 0.880380 0.013449 O\n0.130953 0.876857 0.505610 O\n0.632417 0.377733 0.008972 O\n0.630780 0.377669 0.505955 O\n0.635166 0.880925 0.009172 O\n0.630345 0.876754 0.505256 O\n0.374117 0.121161 0.492732 O\n0.375507 0.121760 0.995531 O\n0.373969 0.621103 0.492412 O\n0.374727 0.621106 0.995636 O\n0.874776 0.121333 0.493565 O\n0.875292 0.119828 0.995322 O\n0.873808 0.620007 0.491421 O\n0.878435 0.623831 0.995996 O\n0.382032 0.384171 0.011337 O\n0.381375 0.378960 0.506112 O\n0.380630 0.883111 0.010021 O\n0.381538 0.879075 0.506348 O\n0.883150 0.380749 0.009650 O\n0.880724 0.378762 0.505525 O\n0.886394 0.883189 0.013416 O\n0.881641 0.879126 0.506756 O\n0.090511 0.096096 0.139550 O\n0.076131 0.085702 0.636319 O\n0.085812 0.602920 0.141708 O\n0.075172 0.585669 0.635806 O\n0.580347 0.085380 0.135693 O\n0.575525 0.085542 0.636201 O\n0.584770 0.596411 0.139900 O\n0.575482 0.585998 0.636008 O\n0.439295 0.416792 0.362517 O\n0.439140 0.413992 0.864825 O\n0.436223 0.917824 0.361910 O\n0.439747 0.914606 0.864731 O\n0.940055 0.404286 0.359401 O\n0.940407 0.414759 0.865195 O\n0.940058 0.916810 0.363559 O\n0.940155 0.913624 0.864806 O\n0.325535 0.290913 0.136766 O\n0.325981 0.300466 0.636206 O\n0.326136 0.790558 0.136087 O\n0.325307 0.800219 0.635883 O\n0.831057 0.286981 0.141679 O\n0.825742 0.301089 0.636367 O\n0.827728 0.797536 0.135710 O\n0.825592 0.800159 0.635921 O\n0.190923 0.198622 0.357099 O\n0.189899 0.200870 0.865116 O\n0.190947 0.703953 0.358828 O\n0.189050 0.700152 0.864860 O\n0.685489 0.198012 0.363034 O\n0.690261 0.199927 0.865061 O\n0.688233 0.703773 0.358045 O\n0.691189 0.700677 0.864526 O\n0.430915 0.059985 0.240996 O\n0.441707 0.062138 0.750476 O\n0.432131 0.556154 0.241424 O\n0.441975 0.562183 0.750710 O\n0.934060 0.060408 0.241940 O\n0.941783 0.062072 0.750567 O\n0.936272 0.559127 0.248588 O\n0.941750 0.562206 0.750683 O\n0.183347 0.436223 0.249448 O\n0.191703 0.438294 0.750327 O\n0.175176 0.926297 0.242218 O\n0.191921 0.938241 0.750631 O\n0.685464 0.437959 0.249744 O\n0.691824 0.438115 0.750383 O\n0.689957 0.938374 0.249992 O\n0.691960 0.938158 0.750472 O\n",
"nsites": 144,
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"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.680277331020561,
"density_atomic": 0.0715844567872741,
"volume": 2011.6098726280977,
"volume_molar": 8.41263736609172,
"formula_full": "Sr28 Ca4 Mn12 Fe20 O80",
"formula_reduced": "Sr7CaMn3(FeO4)5",
"formula_anonymous": "AB3C5D7E20",
"energy": -1078.3101438899998,
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"updated_at": "2021-11-28T01:37:46.717000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:47:12.382227Z",
"structure_string": "Sr4 Ca28 Mn24 Fe8 O80\n1.0\n-0.000198 0.008476 10.935962\n11.141621 0.007980 -0.000181\n-5.559743 15.355280 -5.456095\nSr Ca Mn Fe O\n4 28 24 8 80\ndirect\n0.308340 0.560723 0.609854 Sr\n0.057784 0.297894 0.610783 Sr\n0.559786 0.299122 0.611132 Sr\n0.447684 0.200381 0.889485 Sr\n0.304627 0.064186 0.107879 Ca\n0.302245 0.060205 0.603913 Ca\n0.305556 0.565633 0.108497 Ca\n0.806022 0.063818 0.107673 Ca\n0.806225 0.061418 0.606414 Ca\n0.806936 0.564581 0.108326 Ca\n0.807354 0.563124 0.605988 Ca\n0.199379 0.435492 0.391576 Ca\n0.197319 0.437451 0.895178 Ca\n0.198026 0.936003 0.391766 Ca\n0.198293 0.935810 0.893320 Ca\n0.698307 0.435692 0.392638 Ca\n0.699693 0.438266 0.895356 Ca\n0.699682 0.936580 0.392079 Ca\n0.700088 0.938209 0.893421 Ca\n0.056183 0.294115 0.108235 Ca\n0.055543 0.792874 0.107575 Ca\n0.055476 0.794837 0.606075 Ca\n0.556127 0.293731 0.108396 Ca\n0.556333 0.794279 0.108557 Ca\n0.556550 0.794699 0.606362 Ca\n0.448079 0.207204 0.391573 Ca\n0.449856 0.706239 0.392599 Ca\n0.449352 0.707057 0.894765 Ca\n0.948247 0.205879 0.391692 Ca\n0.950596 0.206014 0.892228 Ca\n0.948857 0.706071 0.392325 Ca\n0.947736 0.707237 0.892993 Ca\n0.005353 0.999346 0.499200 Mn\n0.003366 0.499697 0.497537 Mn\n0.505207 0.498849 0.497066 Mn\n0.256007 0.250968 0.001585 Mn\n0.253056 0.247737 0.496086 Mn\n0.254564 0.749500 0.498052 Mn\n0.754349 0.248385 0.498466 Mn\n0.755266 0.749871 0.499197 Mn\n0.109594 0.095663 0.249474 Mn\n0.107883 0.093071 0.751058 Mn\n0.110091 0.597690 0.250760 Mn\n0.107881 0.601781 0.751510 Mn\n0.609596 0.096425 0.250940 Mn\n0.613140 0.093720 0.748633 Mn\n0.609258 0.597625 0.251303 Mn\n0.616492 0.602709 0.752421 Mn\n0.359001 0.404289 0.248813 Mn\n0.362568 0.405759 0.752575 Mn\n0.359235 0.902157 0.250367 Mn\n0.357130 0.902059 0.747818 Mn\n0.859071 0.403579 0.249213 Mn\n0.863208 0.403883 0.751033 Mn\n0.861198 0.902857 0.251012 Mn\n0.859355 0.900376 0.748846 Mn\n0.006386 0.002400 0.001466 Fe\n0.005368 0.498108 0.999176 Fe\n0.505451 0.000732 0.001755 Fe\n0.504637 0.998366 0.498001 Fe\n0.505750 0.500590 0.001969 Fe\n0.255009 0.750615 0.000607 Fe\n0.756617 0.250397 0.001134 Fe\n0.756454 0.751037 0.001320 Fe\n0.122592 0.116350 0.484324 O\n0.124772 0.122499 0.987364 O\n0.122727 0.623093 0.486186 O\n0.123849 0.621019 0.989162 O\n0.622821 0.118197 0.484982 O\n0.627073 0.119008 0.992300 O\n0.623891 0.621542 0.487921 O\n0.624507 0.621751 0.989696 O\n0.139577 0.379660 0.015793 O\n0.131626 0.374110 0.503709 O\n0.135467 0.880763 0.012164 O\n0.134821 0.878918 0.509628 O\n0.636735 0.381929 0.014797 O\n0.636451 0.380726 0.508829 O\n0.634833 0.879055 0.012500 O\n0.636021 0.877648 0.510375 O\n0.371359 0.115917 0.487795 O\n0.370994 0.118217 0.990965 O\n0.374454 0.618749 0.486247 O\n0.373899 0.618198 0.989775 O\n0.871150 0.115246 0.485253 O\n0.874169 0.117141 0.986399 O\n0.871652 0.620573 0.487465 O\n0.873967 0.617822 0.988023 O\n0.384779 0.382876 0.015300 O\n0.382881 0.378102 0.505320 O\n0.385819 0.882353 0.012406 O\n0.384414 0.879893 0.509850 O\n0.886382 0.383172 0.012770 O\n0.878671 0.380196 0.507545 O\n0.886378 0.883765 0.013269 O\n0.885259 0.881270 0.511454 O\n0.082496 0.098746 0.133395 O\n0.079575 0.085780 0.629977 O\n0.082681 0.595590 0.136125 O\n0.073294 0.590499 0.633980 O\n0.580905 0.095946 0.137144 O\n0.583020 0.084763 0.632303 O\n0.580876 0.597012 0.137143 O\n0.577326 0.590167 0.632945 O\n0.448988 0.405624 0.366796 O\n0.448273 0.409745 0.866431 O\n0.445164 0.904668 0.365543 O\n0.443864 0.909349 0.863868 O\n0.941545 0.406859 0.363778 O\n0.954309 0.400746 0.867997 O\n0.944389 0.905563 0.367510 O\n0.947450 0.905052 0.863677 O\n0.327453 0.285283 0.130038 O\n0.322133 0.294778 0.633231 O\n0.329757 0.790760 0.135233 O\n0.326380 0.794366 0.631353 O\n0.832254 0.289362 0.135582 O\n0.821779 0.285075 0.629156 O\n0.832894 0.788993 0.135820 O\n0.827309 0.789271 0.631885 O\n0.197523 0.210537 0.366965 O\n0.194865 0.215392 0.871774 O\n0.194675 0.710023 0.366506 O\n0.195342 0.713501 0.866592 O\n0.694712 0.208967 0.366409 O\n0.691286 0.208059 0.863948 O\n0.695677 0.710555 0.367487 O\n0.700193 0.715663 0.866232 O\n0.427252 0.072515 0.250161 O\n0.428940 0.063843 0.741229 O\n0.429765 0.576584 0.250340 O\n0.436198 0.573887 0.757644 O\n0.925018 0.069832 0.250095 O\n0.919865 0.068054 0.749292 O\n0.925080 0.574070 0.250313 O\n0.928300 0.578107 0.749649 O\n0.173054 0.430907 0.250144 O\n0.186349 0.439085 0.758376 O\n0.178884 0.923539 0.249862 O\n0.179209 0.919607 0.750045 O\n0.677715 0.427218 0.250219 O\n0.683778 0.441189 0.759133 O\n0.674462 0.927750 0.250210 O\n0.675932 0.922292 0.749853 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.007646230429964,
"density_atomic": 0.0769249474423865,
"volume": 1871.9544801489772,
"volume_molar": 7.828592622062338,
"formula_full": "Sr4 Ca28 Mn24 Fe8 O80",
"formula_reduced": "SrCa7Mn6(FeO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1106.78858789,
"energy_per_atom": -7.686031860347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -993.74858789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 135.6127763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.269000Z",
"spacegroup": 1
},
{
"id": "mp-1099665",
"created_at": "2022-09-04T14:47:15.391283Z",
"structure_string": "Sr16 Ca16 Fe8 Co24 O80\n1.0\n-0.013638 -0.005172 10.787133\n11.237521 -0.001924 -0.014183\n-5.614441 15.635666 -5.393327\nSr Ca Fe Co O\n16 16 8 24 80\ndirect\n0.303999 0.565973 0.609251 Sr\n0.806617 0.062190 0.608888 Sr\n0.809732 0.560078 0.610428 Sr\n0.192884 0.438961 0.382358 Sr\n0.202186 0.437762 0.895715 Sr\n0.693802 0.431396 0.383554 Sr\n0.695601 0.931988 0.382200 Sr\n0.699304 0.941896 0.893604 Sr\n0.054164 0.293968 0.609983 Sr\n0.061951 0.797540 0.609406 Sr\n0.558578 0.296571 0.610767 Sr\n0.554529 0.798752 0.610311 Sr\n0.444332 0.202194 0.383456 Sr\n0.452848 0.205745 0.893166 Sr\n0.940964 0.199051 0.384489 Sr\n0.945510 0.202120 0.894203 Sr\n0.301277 0.067711 0.107225 Ca\n0.303524 0.065401 0.607247 Ca\n0.309335 0.565541 0.111336 Ca\n0.804986 0.069837 0.109016 Ca\n0.803482 0.566582 0.111072 Ca\n0.192884 0.928852 0.387881 Ca\n0.196014 0.932118 0.897136 Ca\n0.696380 0.433198 0.898035 Ca\n0.054757 0.289115 0.108402 Ca\n0.056350 0.792498 0.109859 Ca\n0.551891 0.296004 0.107525 Ca\n0.552502 0.788892 0.107608 Ca\n0.440047 0.702430 0.385825 Ca\n0.443010 0.712848 0.895691 Ca\n0.951609 0.705421 0.387519 Ca\n0.950196 0.715654 0.897408 Ca\n0.115103 0.090855 0.756746 Fe\n0.109227 0.596140 0.754427 Fe\n0.609715 0.593487 0.755999 Fe\n0.360561 0.411331 0.752472 Fe\n0.352234 0.904253 0.246435 Fe\n0.358944 0.910868 0.754844 Fe\n0.857818 0.415354 0.759148 Fe\n0.861437 0.907467 0.751627 Fe\n0.009206 0.001924 0.006344 Co\n0.003940 0.997338 0.496049 Co\n0.005660 0.499950 0.004595 Co\n0.001477 0.498702 0.495936 Co\n0.508941 0.004140 0.006134 Co\n0.499242 0.994547 0.492391 Co\n0.508389 0.503099 0.004037 Co\n0.504972 0.501599 0.501051 Co\n0.256745 0.251258 0.004138 Co\n0.251965 0.247684 0.496940 Co\n0.259665 0.752420 0.007217 Co\n0.254716 0.750751 0.497561 Co\n0.761105 0.258299 0.013645 Co\n0.751731 0.247362 0.498443 Co\n0.758376 0.751303 0.002592 Co\n0.753036 0.745477 0.495328 Co\n0.106561 0.089372 0.247002 Co\n0.105588 0.595417 0.243347 Co\n0.604785 0.087672 0.241750 Co\n0.605222 0.098134 0.748501 Co\n0.608369 0.593287 0.246993 Co\n0.353410 0.406819 0.242199 Co\n0.856402 0.409615 0.246589 Co\n0.859372 0.899580 0.243245 Co\n0.119093 0.111102 0.489349 O\n0.128640 0.119858 0.994510 O\n0.118865 0.624284 0.484088 O\n0.131057 0.632482 0.992297 O\n0.617031 0.113848 0.490501 O\n0.629755 0.132847 0.998187 O\n0.615259 0.612050 0.487341 O\n0.631495 0.629560 0.991087 O\n0.132634 0.388441 0.017070 O\n0.135909 0.368644 0.503864 O\n0.137197 0.883322 0.018816 O\n0.140007 0.878708 0.504718 O\n0.640735 0.387915 0.017839 O\n0.631825 0.370498 0.504346 O\n0.631545 0.888259 0.016919 O\n0.634968 0.864268 0.501417 O\n0.362935 0.123016 0.487400 O\n0.378429 0.110144 0.994701 O\n0.370762 0.624352 0.484674 O\n0.381486 0.621821 0.992093 O\n0.869114 0.120665 0.490850 O\n0.877716 0.119747 0.998200 O\n0.869497 0.625887 0.488397 O\n0.882302 0.611940 0.990629 O\n0.388034 0.385103 0.018244 O\n0.385013 0.387069 0.503618 O\n0.381804 0.877004 0.016474 O\n0.384041 0.885660 0.504022 O\n0.883094 0.382006 0.016966 O\n0.880410 0.377229 0.505430 O\n0.885071 0.877286 0.015585 O\n0.890235 0.882386 0.503053 O\n0.095369 0.105015 0.145582 O\n0.096298 0.092490 0.645798 O\n0.086863 0.603819 0.137619 O\n0.080025 0.594375 0.642218 O\n0.586876 0.107619 0.140108 O\n0.578892 0.089442 0.639026 O\n0.589872 0.606951 0.143136 O\n0.581517 0.591027 0.642251 O\n0.432415 0.400086 0.347708 O\n0.449401 0.402549 0.860937 O\n0.440545 0.898048 0.357186 O\n0.448750 0.902267 0.864674 O\n0.932045 0.404945 0.353426 O\n0.948185 0.402633 0.865843 O\n0.941542 0.898792 0.352527 O\n0.951781 0.897749 0.860615 O\n0.332045 0.290802 0.136683 O\n0.333744 0.292682 0.641275 O\n0.339787 0.780265 0.141372 O\n0.332777 0.795903 0.644975 O\n0.846454 0.290083 0.145245 O\n0.832105 0.300351 0.648207 O\n0.842937 0.783324 0.139037 O\n0.831312 0.795501 0.639091 O\n0.184485 0.200649 0.354739 O\n0.195069 0.206033 0.868384 O\n0.192446 0.706103 0.348860 O\n0.204497 0.714728 0.861390 O\n0.681776 0.192490 0.350572 O\n0.683655 0.210616 0.853985 O\n0.697162 0.696925 0.355813 O\n0.707675 0.711544 0.862892 O\n0.422234 0.055922 0.238648 O\n0.422447 0.065087 0.745687 O\n0.427306 0.568916 0.247579 O\n0.431308 0.574804 0.758770 O\n0.924153 0.057063 0.239234 O\n0.935180 0.064741 0.751882 O\n0.926711 0.570037 0.247309 O\n0.932986 0.574501 0.761883 O\n0.172780 0.434391 0.237760 O\n0.182408 0.438113 0.753033 O\n0.173625 0.927376 0.248051 O\n0.182556 0.933907 0.761607 O\n0.673087 0.430574 0.238743 O\n0.678371 0.436521 0.761136 O\n0.677764 0.928526 0.237619 O\n0.685663 0.942521 0.752906 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.543009977832121,
"density_atomic": 0.07599218184640459,
"volume": 1894.9317745745586,
"volume_molar": 7.924684636864292,
"formula_full": "Sr16 Ca16 Fe8 Co24 O80",
"formula_reduced": "Sr2Ca2FeCo3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1009.71337088,
"energy_per_atom": -7.0118984088888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -897.39337088,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 118.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.695000Z",
"spacegroup": 1
}
]
}