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{
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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",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.621400841799303,
"density_atomic": 0.07491252395450353,
"volume": 1922.2420017172994,
"volume_molar": 8.038897159115097,
"formula_full": "Sr20 Ca12 Fe16 Co16 O80",
"formula_reduced": "Sr5Ca3Fe4(CoO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1025.98852889,
"energy_per_atom": -7.1249203395138885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.72452889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 129.9412232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.926000Z",
"spacegroup": 1
},
{
"id": "mp-1099831",
"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",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mg-Mn-O",
"density": 3.899799706872318,
"density_atomic": 0.07936774372448607,
"volume": 1814.3390909520585,
"volume_molar": 7.587642633391486,
"formula_full": "Ca28 Mg4 Mn28 Fe4 O80",
"formula_reduced": "Ca7MgMn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1107.71358447,
"energy_per_atom": -7.6924554477083324,
"energy_above_hull": null,
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"energy_uncorrected": -997.02558447,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 129.5616817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.003000Z",
"spacegroup": 1
},
{
"id": "mp-616958",
"created_at": "2022-09-04T14:44:55.323637Z",
"structure_string": "Nd8 Fe56 B4\n1.0\n8.628599 0.000000 0.000000\n0.000000 8.628599 0.000000\n0.000000 0.000000 12.750079\nNd Fe B\n8 56 4\ndirect\n0.234956 0.234956 0.000000 Nd\n0.695684 0.695684 0.500000 Nd\n0.265044 0.734956 0.500000 Nd\n0.195684 0.804316 0.000000 Nd\n0.804316 0.195684 0.000000 Nd\n0.734956 0.265044 0.500000 Nd\n0.304316 0.304316 0.500000 Nd\n0.765044 0.765044 0.000000 Nd\n0.197788 0.802212 0.249002 Fe\n0.197788 0.802212 0.750998 Fe\n0.523083 0.141712 0.322314 Fe\n0.243642 0.529660 0.881923 Fe\n0.476917 0.858288 0.677686 Fe\n0.500000 0.000000 0.500000 Fe\n0.256358 0.029660 0.381923 Fe\n0.970340 0.743642 0.618077 Fe\n0.000000 0.000000 0.094308 Fe\n0.976917 0.641712 0.822314 Fe\n0.000000 0.000000 0.905692 Fe\n0.358288 0.023083 0.177686 Fe\n0.476917 0.858288 0.322314 Fe\n0.029660 0.256358 0.381923 Fe\n0.858288 0.476917 0.322314 Fe\n0.141712 0.523083 0.677686 Fe\n0.743642 0.970340 0.381923 Fe\n0.099876 0.099876 0.760517 Fe\n0.756358 0.470340 0.118077 Fe\n0.697788 0.697788 0.749002 Fe\n0.500000 0.500000 0.405692 Fe\n0.470340 0.756358 0.118077 Fe\n0.358288 0.023083 0.822314 Fe\n0.302212 0.302212 0.749002 Fe\n0.900124 0.900124 0.760517 Fe\n0.141712 0.523083 0.322314 Fe\n0.599876 0.400124 0.739483 Fe\n0.641712 0.976917 0.822314 Fe\n0.256358 0.029660 0.618077 Fe\n0.743642 0.970340 0.618077 Fe\n0.400124 0.599876 0.739483 Fe\n0.900124 0.900124 0.239483 Fe\n0.976917 0.641712 0.177686 Fe\n0.470340 0.756358 0.881923 Fe\n0.802212 0.197788 0.750998 Fe\n0.970340 0.743642 0.381923 Fe\n0.529660 0.243642 0.118077 Fe\n0.099876 0.099876 0.239483 Fe\n0.023083 0.358288 0.177686 Fe\n0.500000 0.000000 0.000000 Fe\n0.243642 0.529660 0.118077 Fe\n0.529660 0.243642 0.881923 Fe\n0.858288 0.476917 0.677686 Fe\n0.500000 0.500000 0.594308 Fe\n0.697788 0.697788 0.250998 Fe\n0.523083 0.141712 0.677686 Fe\n0.029660 0.256358 0.618077 Fe\n0.641712 0.976917 0.177686 Fe\n0.599876 0.400124 0.260517 Fe\n0.302212 0.302212 0.250998 Fe\n0.756358 0.470340 0.881923 Fe\n0.023083 0.358288 0.822314 Fe\n0.802212 0.197788 0.249002 Fe\n0.400124 0.599876 0.260517 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.572545 0.427455 0.000000 B\n0.072545 0.072545 0.500000 B\n0.927455 0.927455 0.500000 B\n0.427455 0.572545 0.000000 B\n",
"nsites": 68,
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"elements": [
"Nd",
"Fe",
"B"
],
"chemical_system": "B-Fe-Nd",
"density": 7.5646972314681085,
"density_atomic": 0.07163338340684451,
"volume": 949.278070725648,
"volume_molar": 8.406891415133954,
"formula_full": "Nd8 Fe56 B4",
"formula_reduced": "Nd2Fe14B",
"formula_anonymous": "AB2C14",
"energy": -526.25719698,
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"updated_at": "2021-11-28T01:36:44.278000Z",
"spacegroup": 136
},
{
"id": "mp-1076769",
"created_at": "2022-09-04T14:46:35.546534Z",
"structure_string": "Sr24 Ca8 Fe20 Co12 O80\n1.0\n-0.015309 -0.008565 10.883912\n11.345713 0.009379 -0.015769\n-5.652265 15.784217 -5.445594\nSr Ca Fe Co O\n24 8 20 12 80\ndirect\n0.308896 0.061916 0.608802 Sr\n0.310847 0.564071 0.610395 Sr\n0.805064 0.062258 0.610131 Sr\n0.805788 0.567193 0.611694 Sr\n0.200254 0.434394 0.388401 Sr\n0.196738 0.437273 0.892541 Sr\n0.198501 0.934998 0.388062 Sr\n0.692784 0.437158 0.387692 Sr\n0.700312 0.439482 0.893175 Sr\n0.694925 0.933927 0.389858 Sr\n0.699670 0.936731 0.893918 Sr\n0.052026 0.292745 0.108757 Sr\n0.055441 0.294826 0.610551 Sr\n0.055941 0.799123 0.611196 Sr\n0.557137 0.294951 0.609076 Sr\n0.557144 0.796680 0.109203 Sr\n0.561292 0.797258 0.609579 Sr\n0.445722 0.202029 0.386236 Sr\n0.450590 0.204903 0.892392 Sr\n0.450189 0.703171 0.388075 Sr\n0.450072 0.707199 0.893783 Sr\n0.942969 0.200374 0.386611 Sr\n0.945515 0.205960 0.893297 Sr\n0.944443 0.702515 0.387080 Sr\n0.301855 0.063207 0.103990 Ca\n0.299373 0.567844 0.105374 Ca\n0.802238 0.065817 0.103823 Ca\n0.806887 0.570390 0.104889 Ca\n0.199242 0.932373 0.897133 Ca\n0.054007 0.787699 0.104105 Ca\n0.557224 0.284695 0.105991 Ca\n0.951638 0.713459 0.897743 Ca\n0.003372 0.998421 0.499110 Fe\n0.003442 0.500546 0.499907 Fe\n0.257667 0.250578 0.004239 Fe\n0.255216 0.248333 0.499685 Fe\n0.104681 0.085440 0.245240 Fe\n0.110350 0.090519 0.754230 Fe\n0.105806 0.591767 0.246732 Fe\n0.107248 0.596224 0.752068 Fe\n0.605043 0.091484 0.247169 Fe\n0.607801 0.090006 0.749227 Fe\n0.603091 0.584783 0.243503 Fe\n0.612042 0.592587 0.752535 Fe\n0.355939 0.407294 0.244031 Fe\n0.358353 0.409522 0.750784 Fe\n0.353103 0.907299 0.246642 Fe\n0.356732 0.908925 0.752188 Fe\n0.852962 0.407796 0.246285 Fe\n0.859649 0.413387 0.752396 Fe\n0.858038 0.908621 0.246736 Fe\n0.862816 0.907490 0.753201 Fe\n0.007588 0.999526 0.003393 Co\n0.006656 0.503804 0.003367 Co\n0.506821 0.001811 0.002874 Co\n0.503837 0.999738 0.498870 Co\n0.510646 0.503663 0.008758 Co\n0.506505 0.501249 0.500756 Co\n0.256132 0.752573 0.003251 Co\n0.255540 0.752693 0.500069 Co\n0.756793 0.253489 0.005182 Co\n0.752748 0.247689 0.499298 Co\n0.759676 0.753072 0.003665 Co\n0.753973 0.750065 0.499551 Co\n0.123976 0.121998 0.491534 O\n0.127400 0.116735 0.990043 O\n0.132638 0.626887 0.491763 O\n0.125306 0.625118 0.991700 O\n0.625695 0.128249 0.492443 O\n0.624938 0.126452 0.995688 O\n0.625370 0.621603 0.490201 O\n0.629352 0.623153 0.993582 O\n0.136867 0.381760 0.013334 O\n0.129636 0.377845 0.506939 O\n0.135317 0.880077 0.012727 O\n0.131464 0.879963 0.508197 O\n0.630754 0.386832 0.014062 O\n0.624281 0.386261 0.507348 O\n0.638754 0.885026 0.014247 O\n0.629722 0.882534 0.508208 O\n0.376109 0.116391 0.490908 O\n0.375241 0.117539 0.992512 O\n0.382856 0.611812 0.491720 O\n0.381186 0.612250 0.995342 O\n0.874490 0.116614 0.491324 O\n0.875687 0.116431 0.993342 O\n0.877054 0.618299 0.491784 O\n0.880270 0.624275 0.992140 O\n0.388414 0.382018 0.017390 O\n0.380795 0.378156 0.507080 O\n0.381501 0.885395 0.011517 O\n0.380425 0.873621 0.505773 O\n0.881905 0.388967 0.014024 O\n0.874159 0.374733 0.506897 O\n0.890480 0.881861 0.015516 O\n0.881872 0.879431 0.506621 O\n0.094527 0.099298 0.141774 O\n0.083960 0.091912 0.642405 O\n0.090587 0.607042 0.142175 O\n0.077504 0.590985 0.637545 O\n0.589470 0.105729 0.142851 O\n0.575358 0.087529 0.635033 O\n0.592041 0.599317 0.139001 O\n0.583634 0.597605 0.642161 O\n0.439369 0.403599 0.354096 O\n0.441052 0.401425 0.857906 O\n0.438209 0.914826 0.361985 O\n0.445666 0.902600 0.858827 O\n0.939459 0.411349 0.360267 O\n0.942427 0.400225 0.858235 O\n0.942245 0.908619 0.358738 O\n0.947181 0.893939 0.859302 O\n0.334732 0.283156 0.138240 O\n0.330210 0.295748 0.638611 O\n0.337943 0.783693 0.143955 O\n0.330852 0.796749 0.640283 O\n0.834511 0.283987 0.143272 O\n0.831499 0.298298 0.641052 O\n0.839604 0.785850 0.142791 O\n0.834373 0.796235 0.642703 O\n0.188749 0.197597 0.358492 O\n0.194199 0.207907 0.862694 O\n0.189732 0.702239 0.358745 O\n0.194666 0.713097 0.858252 O\n0.685613 0.204056 0.359368 O\n0.689459 0.206102 0.856667 O\n0.686338 0.699029 0.353105 O\n0.699514 0.705212 0.860814 O\n0.423605 0.058885 0.240027 O\n0.431684 0.062293 0.750065 O\n0.422922 0.561959 0.239765 O\n0.434894 0.564135 0.751911 O\n0.924080 0.062489 0.240353 O\n0.933076 0.063667 0.752226 O\n0.924272 0.559857 0.240187 O\n0.933298 0.573172 0.758589 O\n0.181179 0.437723 0.247408 O\n0.181881 0.441252 0.750969 O\n0.172973 0.926954 0.241632 O\n0.182055 0.936222 0.758811 O\n0.672339 0.427046 0.241228 O\n0.681649 0.436074 0.750034 O\n0.682830 0.939199 0.249384 O\n0.685673 0.938819 0.751662 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.7090408056373,
"density_atomic": 0.07387760838139798,
"volume": 1949.1697573179495,
"volume_molar": 8.151510169238701,
"formula_full": "Sr24 Ca8 Fe20 Co12 O80",
"formula_reduced": "Sr6Ca2Fe5Co3O20",
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"band_gap": 0.0,
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"total_magnetization": 128.4631301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.079000Z",
"spacegroup": 1
},
{
"id": "mp-1076204",
"created_at": "2022-09-04T14:46:28.240641Z",
"structure_string": "La28 Sm4 Cr8 Fe24 O80\n1.0\n0.000156 -0.006159 11.131412\n11.681328 -0.005742 -0.000222\n-5.848811 15.983964 -5.574030\nLa Sm Cr Fe O\n28 4 8 24 80\ndirect\n0.298703 0.064127 0.114289 La\n0.300762 0.062642 0.612481 La\n0.305281 0.563055 0.610796 La\n0.804330 0.064052 0.612543 La\n0.803578 0.564673 0.114735 La\n0.804193 0.561314 0.610607 La\n0.192740 0.436724 0.388674 La\n0.186793 0.437342 0.887644 La\n0.186052 0.937684 0.386052 La\n0.187783 0.935809 0.885658 La\n0.691883 0.437235 0.387877 La\n0.691425 0.934944 0.387680 La\n0.687155 0.935879 0.885305 La\n0.054265 0.299307 0.114160 La\n0.053207 0.300192 0.610711 La\n0.053468 0.799514 0.610957 La\n0.550185 0.298305 0.112974 La\n0.556692 0.299198 0.614259 La\n0.549935 0.800914 0.115167 La\n0.554786 0.797721 0.610358 La\n0.443270 0.200847 0.389375 La\n0.439714 0.203108 0.887859 La\n0.441221 0.699765 0.385408 La\n0.436785 0.699142 0.885367 La\n0.939943 0.200506 0.386733 La\n0.940448 0.202262 0.887739 La\n0.941188 0.700137 0.387879 La\n0.936936 0.698483 0.885328 La\n0.297052 0.566036 0.112241 Sm\n0.800176 0.066055 0.112852 Sm\n0.686808 0.434349 0.887910 Sm\n0.051882 0.797473 0.114046 Sm\n0.998550 0.998293 0.002028 Cr\n0.997711 0.501140 0.000815 Cr\n0.499945 0.999677 0.000804 Cr\n0.500491 0.998924 0.499653 Cr\n0.499492 0.502661 0.001027 Cr\n0.248136 0.751092 0.001097 Cr\n0.749469 0.249461 0.000578 Cr\n0.749928 0.750610 0.001463 Cr\n0.002958 0.000517 0.499548 Fe\n0.004747 0.500383 0.499555 Fe\n0.504261 0.499026 0.499460 Fe\n0.252961 0.251924 0.001627 Fe\n0.254196 0.249459 0.499682 Fe\n0.254536 0.751018 0.499177 Fe\n0.753464 0.248642 0.499668 Fe\n0.753523 0.749830 0.499624 Fe\n0.109458 0.104539 0.250482 Fe\n0.112306 0.106443 0.750613 Fe\n0.114754 0.606652 0.251299 Fe\n0.111525 0.602865 0.747415 Fe\n0.614533 0.104968 0.251351 Fe\n0.612998 0.106576 0.751001 Fe\n0.610144 0.604632 0.249753 Fe\n0.612284 0.603357 0.749351 Fe\n0.361245 0.396798 0.249327 Fe\n0.362994 0.394448 0.748169 Fe\n0.359509 0.893562 0.248739 Fe\n0.362082 0.894427 0.748065 Fe\n0.862901 0.393794 0.250862 Fe\n0.859568 0.394005 0.749044 Fe\n0.863381 0.896698 0.249232 Fe\n0.861493 0.894485 0.748285 Fe\n0.112394 0.118487 0.476089 O\n0.112622 0.114987 0.979705 O\n0.114197 0.618613 0.475796 O\n0.111319 0.618950 0.980402 O\n0.613285 0.112843 0.476987 O\n0.611559 0.117183 0.978444 O\n0.614200 0.615981 0.476581 O\n0.611200 0.614695 0.974230 O\n0.135460 0.387982 0.023437 O\n0.138629 0.386271 0.523846 O\n0.132434 0.881478 0.027762 O\n0.137031 0.886016 0.523207 O\n0.630815 0.380761 0.020093 O\n0.636223 0.381113 0.522397 O\n0.637443 0.886085 0.026426 O\n0.635855 0.884967 0.522107 O\n0.361949 0.105706 0.475707 O\n0.363970 0.110889 0.979074 O\n0.364507 0.609857 0.476049 O\n0.360890 0.611814 0.977927 O\n0.864094 0.110664 0.476746 O\n0.860669 0.108336 0.979093 O\n0.864580 0.609570 0.476514 O\n0.856614 0.606379 0.973884 O\n0.382981 0.397895 0.025351 O\n0.387270 0.387104 0.521548 O\n0.381795 0.890313 0.021873 O\n0.387615 0.891319 0.524204 O\n0.882679 0.389251 0.021683 O\n0.887381 0.389310 0.523212 O\n0.887013 0.892845 0.030912 O\n0.886552 0.888526 0.522492 O\n0.108386 0.124237 0.146589 O\n0.090601 0.115914 0.639835 O\n0.113546 0.624384 0.146377 O\n0.090093 0.615177 0.637795 O\n0.614112 0.122657 0.146597 O\n0.604108 0.122588 0.644905 O\n0.612347 0.624127 0.145993 O\n0.590041 0.612357 0.638439 O\n0.450323 0.383498 0.359124 O\n0.467325 0.378573 0.853666 O\n0.456658 0.876416 0.354385 O\n0.460855 0.877946 0.854511 O\n0.952071 0.385229 0.361843 O\n0.963058 0.379418 0.854816 O\n0.950714 0.885439 0.360434 O\n0.961881 0.877910 0.854634 O\n0.347002 0.274577 0.139298 O\n0.339947 0.272463 0.637571 O\n0.356031 0.769854 0.143623 O\n0.340878 0.774818 0.637507 O\n0.856356 0.271404 0.144779 O\n0.838211 0.275588 0.637954 O\n0.869344 0.770796 0.147053 O\n0.838234 0.773493 0.637619 O\n0.200073 0.223437 0.361338 O\n0.206721 0.225223 0.862101 O\n0.202592 0.729064 0.361716 O\n0.209165 0.724820 0.854586 O\n0.701049 0.226443 0.362196 O\n0.711795 0.229646 0.857311 O\n0.700473 0.722635 0.361178 O\n0.712504 0.728316 0.855045 O\n0.423831 0.067916 0.251007 O\n0.421958 0.069643 0.751326 O\n0.416653 0.565713 0.243432 O\n0.421335 0.567792 0.748550 O\n0.915760 0.068874 0.245370 O\n0.923775 0.068606 0.751212 O\n0.925157 0.566613 0.251184 O\n0.921658 0.566131 0.748544 O\n0.173075 0.433134 0.251638 O\n0.173567 0.430679 0.749501 O\n0.167063 0.928815 0.245421 O\n0.172810 0.933170 0.749135 O\n0.670950 0.431560 0.249820 O\n0.672221 0.432904 0.755820 O\n0.675186 0.932549 0.250739 O\n0.671101 0.931563 0.748254 O\n",
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"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.015969694279241,
"density_atomic": 0.06931025025013275,
"volume": 2077.614775308421,
"volume_molar": 8.688672654141032,
"formula_full": "La28 Sm4 Cr8 Fe24 O80",
"formula_reduced": "La7SmCr2(Fe3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1229.68977885,
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"updated_at": "2021-11-28T01:37:39.791000Z",
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},
{
"id": "mp-1076459",
"created_at": "2022-09-04T14:41:21.321905Z",
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{
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{
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.282000Z",
"spacegroup": 61
}
]
}