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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=10140",
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"results": [
{
"id": "mp-1247716",
"created_at": "2022-09-04T14:40:06.695840Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O82\n1.0\n11.008974 -0.002135 -0.183946\n0.001337 15.499253 -0.013270\n-0.177778 -0.008251 11.005401\nSr Ca Mn Al O\n4 28 28 4 82\ndirect\n0.995034 0.119499 0.512479 Sr\n0.507556 0.361426 0.998067 Sr\n0.246308 0.375158 0.255517 Sr\n0.269386 0.129086 0.234523 Sr\n0.010524 0.117835 0.980015 Ca\n0.007875 0.612364 0.509260 Ca\n0.994561 0.611042 0.014766 Ca\n0.532696 0.129631 0.498528 Ca\n0.530489 0.122568 0.993055 Ca\n0.537826 0.632016 0.477499 Ca\n0.548231 0.630450 0.982358 Ca\n0.510373 0.358909 0.488041 Ca\n0.501257 0.890132 0.987095 Ca\n0.487628 0.885857 0.507379 Ca\n0.968367 0.381048 0.001316 Ca\n0.956361 0.391434 0.517921 Ca\n0.973838 0.881572 0.989815 Ca\n0.959128 0.868515 0.527758 Ca\n0.227630 0.389209 0.762976 Ca\n0.255749 0.890143 0.259754 Ca\n0.240815 0.890968 0.764957 Ca\n0.734771 0.371353 0.247854 Ca\n0.754465 0.358361 0.753866 Ca\n0.749678 0.882477 0.249661 Ca\n0.730337 0.886037 0.755142 Ca\n0.266113 0.118159 0.758890 Ca\n0.227813 0.617852 0.242402 Ca\n0.225268 0.617154 0.740740 Ca\n0.731409 0.129076 0.245529 Ca\n0.769224 0.119340 0.758662 Ca\n0.783580 0.621175 0.256100 Ca\n0.777018 0.621384 0.755977 Ca\n0.021299 0.984050 0.253401 Mn\n0.998996 0.996499 0.751335 Mn\n0.995096 0.495493 0.262825 Mn\n0.990679 0.497783 0.756276 Mn\n0.491334 0.003542 0.746859 Mn\n0.508535 0.495879 0.234459 Mn\n0.506485 0.487601 0.727050 Mn\n0.253274 0.000939 0.003200 Mn\n0.235414 0.499029 0.014179 Mn\n0.243175 0.499216 0.518131 Mn\n0.753852 -0.000058 0.003094 Mn\n0.733430 0.997498 0.506273 Mn\n0.747837 0.500142 0.998508 Mn\n0.739170 0.503276 0.497294 Mn\n0.245190 0.242811 0.479122 Mn\n0.266458 0.735627 0.954983 Mn\n0.263860 0.747472 0.454583 Mn\n0.764377 0.245358 0.004458 Mn\n0.752344 0.247703 0.499116 Mn\n0.760087 0.750820 0.006151 Mn\n0.750091 0.748841 0.505909 Mn\n0.006526 0.249470 0.760042 Mn\n0.994051 0.753636 0.267749 Mn\n0.990357 0.750955 0.763093 Mn\n0.501447 0.245482 0.248238 Mn\n0.511164 0.242981 0.754222 Mn\n0.520322 0.761583 0.254246 Mn\n0.513673 0.750693 0.750209 Mn\n0.513804 0.998370 0.230346 Al\n0.225332 0.996963 0.521283 Al\n0.274290 0.251076 0.974598 Al\n0.978360 0.267706 0.278558 Al\n0.632834 0.260678 0.125934 O\n0.616566 0.264503 0.614019 O\n0.586016 0.764905 0.096075 O\n0.579846 0.760389 0.584117 O\n0.396941 0.226796 0.387815 O\n0.405973 0.224336 0.889000 O\n0.403493 0.699222 0.342273 O\n0.398154 0.685566 0.853806 O\n0.875010 0.220635 0.379297 O\n0.897324 0.233222 0.897777 O\n0.907031 0.731308 0.427774 O\n0.914403 0.736719 0.924817 O\n0.122428 0.229147 0.323284 O\n0.174075 0.248382 0.817695 O\n0.165529 0.754619 0.290203 O\n0.162772 0.749603 0.805211 O\n0.633725 0.229004 0.369122 O\n0.656613 0.229518 0.866324 O\n0.660312 0.724483 0.346794 O\n0.659952 0.728277 0.858214 O\n0.367091 0.262749 0.132351 O\n0.900903 0.263699 0.135510 O\n0.880324 0.268273 0.623908 O\n0.857478 0.776109 0.155531 O\n0.842407 0.773909 0.657010 O\n0.350457 0.506819 0.154420 O\n0.344939 0.504175 0.669574 O\n0.361893 0.991087 0.147792 O\n0.348458 0.988445 0.636794 O\n0.854299 0.480303 0.154245 O\n0.838265 0.479955 0.649604 O\n0.868432 0.002090 0.182765 O\n0.856740 0.981627 0.638849 O\n0.156866 0.014186 0.363362 O\n0.146044 0.010091 0.855922 O\n0.153838 0.511955 0.366193 O\n0.145416 0.511396 0.863631 O\n0.622264 0.018376 0.365705 O\n0.632331 0.017683 0.852744 O\n0.637459 0.530411 0.347528 O\n0.625943 0.525101 0.841232 O\n0.390417 0.021050 0.896659 O\n0.893094 0.011311 0.892250 O\n0.889324 0.519746 0.401890 O\n0.890185 0.514316 0.896650 O\n0.094332 0.475079 0.123874 O\n0.093168 0.483435 0.619761 O\n0.112206 0.978088 0.103983 O\n0.094924 0.972789 0.608840 O\n0.599901 0.497291 0.087400 O\n0.577570 0.495230 0.571947 O\n0.619128 0.978418 0.113360 O\n0.596421 0.983866 0.616107 O\n0.997004 0.378352 0.311747 O\n0.001611 0.372321 0.785505 O\n0.988030 0.875853 0.319778 O\n0.005236 0.874156 0.783140 O\n0.504714 0.371307 0.278535 O\n0.483373 0.367006 0.767615 O\n0.479631 0.884797 0.288744 O\n0.485151 0.876718 0.775153 O\n0.503615 0.119575 0.214253 O\n0.479322 0.128697 0.701136 O\n0.997199 0.123758 0.734090 O\n0.001031 0.626808 0.226867 O\n0.994117 0.629012 0.721313 O\n0.205167 0.152435 0.024293 O\n0.222729 0.124065 0.544840 O\n0.216889 0.630055 0.028874 O\n0.229550 0.632531 0.531839 O\n0.752050 0.122262 0.036262 O\n0.751690 0.120240 0.536608 O\n0.756858 0.627960 0.040902 O\n0.741052 0.627273 0.545392 O\n0.281086 0.373923 0.497703 O\n0.262786 0.373164 0.977812 O\n0.273497 0.877853 0.475684 O\n0.289378 0.853126 0.979863 O\n0.743422 0.375405 0.462455 O\n0.753640 0.372305 0.969657 O\n0.753116 0.877158 0.461714 O\n0.759626 0.876348 0.969209 O\n",
"nsites": 146,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.919095769535155,
"density_atomic": 0.07776906516238481,
"volume": 1877.3531570058913,
"volume_molar": 7.743619840904011,
"formula_full": "Sr4 Ca28 Mn28 Al4 O82",
"formula_reduced": "Sr2Ca14Mn14Al2O41",
"formula_anonymous": "A2B2C14D14E41",
"energy": -1121.23216077,
"energy_per_atom": -7.679672334041096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.1941607700002,
"band_gap": 0.1180999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0002517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.714000Z",
"spacegroup": 1
},
{
"id": "mp-1247643",
"created_at": "2022-09-04T14:45:17.669450Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O86\n1.0\n10.957386 0.000988 -0.153896\n0.002682 15.336222 -0.029950\n-0.150002 -0.020404 10.885356\nSr Ca Mn Al O\n4 28 28 4 86\ndirect\n0.999210 0.118089 0.502324 Sr\n0.505217 0.364139 0.996585 Sr\n0.243691 0.373330 0.250989 Sr\n0.255111 0.126911 0.234200 Sr\n0.005927 0.113495 0.007544 Ca\n0.008279 0.624268 0.505017 Ca\n0.012447 0.621105 0.995168 Ca\n0.536463 0.125119 0.494944 Ca\n0.531414 0.124223 0.998869 Ca\n0.528500 0.636193 0.486764 Ca\n0.540952 0.631246 0.989170 Ca\n0.513453 0.360504 0.490130 Ca\n0.500477 0.888796 0.987205 Ca\n0.480723 0.877449 0.517938 Ca\n0.963523 0.381563 0.007003 Ca\n0.959779 0.385786 0.501602 Ca\n0.969768 0.881539 0.000275 Ca\n0.970422 0.871655 0.506512 Ca\n0.231638 0.392991 0.762358 Ca\n0.235791 0.891038 0.258968 Ca\n0.226738 0.873370 0.746040 Ca\n0.743214 0.361341 0.247893 Ca\n0.749566 0.362582 0.753257 Ca\n0.755195 0.884947 0.253105 Ca\n0.726134 0.879926 0.741406 Ca\n0.263901 0.114927 0.765585 Ca\n0.233163 0.618976 0.265509 Ca\n0.228742 0.636485 0.725772 Ca\n0.762552 0.120353 0.256431 Ca\n0.777897 0.121544 0.757147 Ca\n0.784272 0.623530 0.253847 Ca\n0.776858 0.625543 0.757825 Ca\n0.003553 0.001932 0.251815 Mn\n0.999806 0.996148 0.752724 Mn\n0.995578 0.493124 0.255130 Mn\n0.992918 0.497411 0.753668 Mn\n0.495385 0.004167 0.747148 Mn\n0.512657 0.491723 0.236409 Mn\n0.504296 0.488823 0.729784 Mn\n0.253708 0.996823 0.001367 Mn\n0.240561 0.502135 0.015954 Mn\n0.242065 0.496295 0.516160 Mn\n0.751462 0.999810 0.996837 Mn\n0.744803 0.997886 0.499975 Mn\n0.748480 0.503252 0.998770 Mn\n0.742017 0.503999 0.497560 Mn\n0.255121 0.243199 0.485117 Mn\n0.268945 0.736086 0.970981 Mn\n0.249524 0.754328 0.487850 Mn\n0.762435 0.245141 0.005128 Mn\n0.752579 0.248920 0.504718 Mn\n0.751050 0.752618 0.997721 Mn\n0.750643 0.748275 0.503464 Mn\n0.008294 0.250203 0.764522 Mn\n0.995733 0.753232 0.258580 Mn\n0.992268 0.752306 0.750287 Mn\n0.501650 0.241955 0.247475 Mn\n0.510813 0.242237 0.752816 Mn\n0.518905 0.765865 0.258739 Mn\n0.499283 0.750496 0.744935 Mn\n0.514209 0.998220 0.231558 Al\n0.227189 0.996761 0.519850 Al\n0.274995 0.251387 0.972682 Al\n0.982470 0.248784 0.272163 Al\n0.100988 0.764897 0.612165 O\n0.618729 0.258861 0.118624 O\n0.615478 0.265887 0.613581 O\n0.589722 0.766628 0.098540 O\n0.596088 0.759966 0.598112 O\n0.403902 0.227330 0.396117 O\n0.408584 0.225085 0.889748 O\n0.401104 0.710129 0.349410 O\n0.395726 0.692774 0.864544 O\n0.882465 0.237176 0.396834 O\n0.904411 0.233074 0.907717 O\n0.893417 0.732844 0.406960 O\n0.892948 0.731832 0.900313 O\n0.133510 0.242058 0.353642 O\n0.177841 0.250773 0.813751 O\n0.158091 0.749419 0.328864 O\n0.131032 0.732760 0.861444 O\n0.642937 0.228187 0.360990 O\n0.659991 0.230398 0.862508 O\n0.653897 0.721229 0.351340 O\n0.640786 0.724893 0.851196 O\n0.362257 0.261346 0.134651 O\n0.355177 0.758228 0.636617 O\n0.877902 0.270293 0.141755 O\n0.875047 0.271678 0.637194 O\n0.860284 0.775589 0.140827 O\n0.846451 0.771744 0.650539 O\n0.357149 0.505118 0.162423 O\n0.347169 0.512573 0.665418 O\n0.362130 0.988658 0.147227 O\n0.351603 0.983756 0.637911 O\n0.849148 0.480966 0.153032 O\n0.843994 0.477540 0.648846 O\n0.864250 0.979929 0.134348 O\n0.854897 0.980212 0.643373 O\n0.151962 0.016203 0.366804 O\n0.149257 0.003937 0.853289 O\n0.153545 0.499255 0.363034 O\n0.152287 0.522355 0.862672 O\n0.628527 0.019657 0.361624 O\n0.640902 0.026037 0.854540 O\n0.631224 0.532770 0.347873 O\n0.625226 0.523717 0.845082 O\n0.397197 0.021829 0.896321 O\n0.879100 0.009664 0.382441 O\n0.892499 0.016049 0.891812 O\n0.891702 0.518759 0.400004 O\n0.890807 0.517077 0.898647 O\n0.095158 0.476476 0.116672 O\n0.094727 0.477779 0.617216 O\n0.114080 0.980196 0.106332 O\n0.097615 0.975000 0.611568 O\n0.598082 0.499726 0.088147 O\n0.583849 0.495585 0.577381 O\n0.618379 0.980971 0.107661 O\n0.600160 0.985522 0.607033 O\n-0.000003 0.371859 0.288203 O\n0.007852 0.375127 0.795886 O\n0.009289 0.877621 0.283948 O\n0.005373 0.873995 0.791578 O\n0.502909 0.372135 0.281448 O\n0.474028 0.369380 0.765911 O\n0.482976 0.887059 0.292445 O\n0.505031 0.880355 0.777347 O\n0.491025 0.119111 0.219567 O\n0.476565 0.128130 0.697842 O\n0.994180 0.128521 0.224007 O\n0.002884 0.124859 0.728972 O\n0.005279 0.626993 0.220477 O\n0.990283 0.624261 0.716195 O\n0.207516 0.149961 0.016215 O\n0.236967 0.126926 0.541150 O\n0.234354 0.629594 0.050232 O\n0.233525 0.624573 0.505995 O\n0.753187 0.122019 0.041504 O\n0.751841 0.124289 0.540054 O\n0.748667 0.629610 0.037849 O\n0.742429 0.625724 0.544502 O\n0.286695 0.366627 0.514765 O\n0.265593 0.375692 0.978966 O\n0.268106 0.880936 0.468172 O\n0.289078 0.854531 0.981473 O\n0.740213 0.377977 0.462908 O\n0.748576 0.374568 0.968984 O\n0.747302 0.871993 0.465633 O\n0.748942 0.876302 0.955539 O\n",
"nsites": 150,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.081102568521628,
"density_atomic": 0.08201795388730035,
"volume": 1828.8678623477094,
"volume_molar": 7.342466465665473,
"formula_full": "Sr4 Ca28 Mn28 Al4 O86",
"formula_reduced": "Sr2Ca14Mn14Al2O43",
"formula_anonymous": "A2B2C14D14E43",
"energy": -1150.34790483,
"energy_per_atom": -7.6689860322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1044.56190483,
"band_gap": 0.0616000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.494000Z",
"spacegroup": 1
},
{
"id": "mp-1247722",
"created_at": "2022-09-04T14:40:40.158066Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O90\n1.0\n10.869341 -0.001869 -0.101859\n-0.001934 15.187126 0.008099\n-0.099701 0.006147 10.811688\nSr Ca Mn Al O\n4 28 28 4 90\ndirect\n0.002314 0.119452 0.500681 Sr\n0.498677 0.371655 0.990960 Sr\n0.244603 0.376718 0.247991 Sr\n0.257081 0.122980 0.237573 Sr\n0.007120 0.110886 0.004674 Ca\n0.017148 0.629242 0.499085 Ca\n0.019261 0.626847 0.996091 Ca\n0.535000 0.125233 0.495643 Ca\n0.530439 0.123733 0.995170 Ca\n0.524355 0.634107 0.510732 Ca\n0.523878 0.624785 0.979631 Ca\n0.496400 0.371408 0.509050 Ca\n0.480887 0.873272 0.998905 Ca\n0.478985 0.873490 0.508906 Ca\n0.973663 0.383011 0.004597 Ca\n0.961485 0.384381 0.499038 Ca\n0.978721 0.873660 0.006345 Ca\n0.973868 0.872587 0.503031 Ca\n0.234171 0.391119 0.763368 Ca\n0.233157 0.875779 0.245406 Ca\n0.227759 0.872027 0.748180 Ca\n0.738261 0.364627 0.244789 Ca\n0.733473 0.374430 0.749198 Ca\n0.733238 0.874344 0.245347 Ca\n0.728801 0.876065 0.741814 Ca\n0.264435 0.114448 0.758319 Ca\n0.240414 0.634030 0.242277 Ca\n0.268836 0.628476 0.755391 Ca\n0.767295 0.120476 0.255052 Ca\n0.778103 0.122157 0.756020 Ca\n0.777268 0.626761 0.254901 Ca\n0.772099 0.625410 0.755077 Ca\n0.002040 -0.000475 0.250902 Mn\n0.997632 0.995473 0.752778 Mn\n0.000726 0.499010 0.251838 Mn\n0.995398 0.499498 0.751582 Mn\n0.496185 0.000516 0.745205 Mn\n0.512055 0.490600 0.241967 Mn\n0.499108 0.500722 0.746494 Mn\n0.250717 0.000127 -0.000769 Mn\n0.249242 0.501934 0.002412 Mn\n0.237451 0.499242 0.511740 Mn\n0.750579 0.996560 0.995394 Mn\n0.745681 0.998371 0.496584 Mn\n0.753360 0.502483 0.999548 Mn\n0.744240 0.504069 0.500555 Mn\n0.252266 0.240394 0.478433 Mn\n0.249557 0.751367 0.998710 Mn\n0.249874 0.750557 0.498772 Mn\n0.762841 0.246286 0.005630 Mn\n0.749451 0.250544 0.503173 Mn\n0.749054 0.750193 0.998968 Mn\n0.748382 0.750778 0.498536 Mn\n0.004292 0.251211 0.762820 Mn\n0.998404 0.752498 0.250375 Mn\n0.998256 0.750080 0.749526 Mn\n0.501649 0.242828 0.247883 Mn\n0.515328 0.242618 0.751689 Mn\n0.497149 0.760063 0.254032 Mn\n0.499271 0.752025 0.751079 Mn\n0.515656 0.998984 0.228702 Al\n0.227378 0.992969 0.516023 Al\n0.275178 0.247013 0.975182 Al\n0.983255 0.250888 0.270220 Al\n0.106472 0.769900 0.106073 O\n0.104772 0.771195 0.604561 O\n0.616365 0.264870 0.116601 O\n0.606218 0.262738 0.603808 O\n0.601581 0.766099 0.105608 O\n0.603119 0.768223 0.604378 O\n0.403856 0.223019 0.393662 O\n0.408851 0.228165 0.886661 O\n0.389893 0.717559 0.388437 O\n0.394310 0.732354 0.895814 O\n0.886082 0.240433 0.398987 O\n0.908650 0.232186 0.911414 O\n0.891608 0.730761 0.392833 O\n0.893438 0.728782 0.894524 O\n0.131895 0.236861 0.348787 O\n0.174059 0.247029 0.816985 O\n0.139740 0.732049 0.359214 O\n0.145013 0.732674 0.852448 O\n0.647345 0.227474 0.355473 O\n0.661252 0.229578 0.861527 O\n0.640305 0.728322 0.353937 O\n0.643824 0.728113 0.854735 O\n0.359873 0.260336 0.134718 O\n0.352454 0.761276 0.147417 O\n0.356039 0.770287 0.644076 O\n0.876929 0.272340 0.142698 O\n0.868051 0.274464 0.640140 O\n0.854210 0.770712 0.145367 O\n0.854909 0.772846 0.642993 O\n0.361172 0.508054 0.161066 O\n0.357413 0.485228 0.639688 O\n0.359444 0.984939 0.142450 O\n0.355739 0.979076 0.633550 O\n0.852714 0.480698 0.150564 O\n0.848782 0.479502 0.646714 O\n0.860862 0.975606 0.139357 O\n0.854678 0.980427 0.643414 O\n0.146446 0.014502 0.364966 O\n0.143038 0.012718 0.855413 O\n0.154730 0.515609 0.356882 O\n0.147279 0.518773 0.853365 O\n0.633418 0.023594 0.359537 O\n0.641908 0.024734 0.852706 O\n0.623708 0.532905 0.359587 O\n0.645095 0.516670 0.851492 O\n0.392633 0.022589 0.892923 O\n0.392595 0.512566 0.895197 O\n0.884952 0.014489 0.384183 O\n0.890839 0.017116 0.890898 O\n0.893496 0.519232 0.396282 O\n0.896761 0.519276 0.899619 O\n0.104859 0.483530 0.107212 O\n0.094158 0.475694 0.612262 O\n0.109248 0.982617 0.107866 O\n0.098865 0.975532 0.613556 O\n0.609866 0.491875 0.100977 O\n0.599022 0.487969 0.599773 O\n0.613633 0.976689 0.099976 O\n0.602942 0.981264 0.602479 O\n0.011963 0.374782 0.283099 O\n0.010536 0.376037 0.792727 O\n0.011321 0.875111 0.289314 O\n0.006752 0.873159 0.793401 O\n0.494055 0.372923 0.293550 O\n0.497316 0.370763 0.761442 O\n0.493951 0.889967 0.294537 O\n0.511022 0.876374 0.787522 O\n0.493015 0.118754 0.215270 O\n0.480263 0.124970 0.701119 O\n0.487241 0.626464 0.719939 O\n0.992742 0.128006 0.219176 O\n0.999156 0.126322 0.724821 O\n0.998143 0.625785 0.213944 O\n0.988213 0.625088 0.711545 O\n0.220623 0.136954 0.015585 O\n0.241422 0.122229 0.535776 O\n0.235802 0.626146 0.030178 O\n0.238324 0.624916 0.539659 O\n0.750637 0.121491 0.041704 O\n0.751794 0.125395 0.539926 O\n0.740673 0.626687 0.039000 O\n0.743083 0.627290 0.540248 O\n0.268990 0.362959 0.499508 O\n0.248130 0.369041 0.985464 O\n0.262945 0.877348 0.461230 O\n0.264275 0.875883 0.963213 O\n0.741781 0.378775 0.461047 O\n0.754821 0.376198 0.965975 O\n0.753296 0.874176 0.459152 O\n0.758673 0.873627 0.955761 O\n",
"nsites": 154,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.241945946327293,
"density_atomic": 0.08629508863969271,
"volume": 1784.5743300988443,
"volume_molar": 6.97854403411555,
"formula_full": "Sr4 Ca28 Mn28 Al4 O90",
"formula_reduced": "Sr2Ca14Mn14Al2O45",
"formula_anonymous": "A2B2C14D14E45",
"energy": -1178.05434703,
"energy_per_atom": -7.6497035521428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1069.52034703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.063000Z",
"spacegroup": 1
},
{
"id": "mp-1247597",
"created_at": "2022-09-04T14:43:10.765401Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O94\n1.0\n10.835134 -0.000179 -0.046223\n-0.000252 15.121174 -0.001011\n-0.045587 -0.000710 10.717304\nSr Ca Mn Al O\n4 28 28 4 94\ndirect\n0.014156 0.124631 0.500259 Sr\n0.485739 0.375889 0.002667 Sr\n0.239260 0.376757 0.249632 Sr\n0.261302 0.124828 0.251673 Sr\n0.019539 0.119890 0.991553 Ca\n0.023847 0.625483 0.494725 Ca\n0.023131 0.625427 0.996775 Ca\n0.524545 0.128611 0.497012 Ca\n0.525495 0.125420 0.995416 Ca\n0.522949 0.624761 0.495116 Ca\n0.521394 0.625117 0.997557 Ca\n0.477752 0.375051 0.504586 Ca\n0.476246 0.874008 0.002115 Ca\n0.479890 0.870174 0.506494 Ca\n0.974714 0.379305 0.001545 Ca\n0.978283 0.375466 0.503400 Ca\n0.977465 0.874578 0.005965 Ca\n0.974791 0.874837 0.503251 Ca\n0.227170 0.375726 0.745761 Ca\n0.227962 0.874952 0.246282 Ca\n0.228738 0.875008 0.748476 Ca\n0.729295 0.373235 0.245817 Ca\n0.728191 0.374623 0.745576 Ca\n0.731171 0.873428 0.245879 Ca\n0.727134 0.875586 0.744350 Ca\n0.271522 0.125060 0.751098 Ca\n0.273265 0.625767 0.253835 Ca\n0.272862 0.625618 0.754606 Ca\n0.767343 0.121684 0.254530 Ca\n0.772492 0.125060 0.755186 Ca\n0.772242 0.625055 0.254404 Ca\n0.772224 0.625166 0.754915 Ca\n0.001223 0.000839 0.249305 Mn\n0.997393 0.997354 0.753220 Mn\n0.999547 0.499445 0.249744 Mn\n0.999823 0.500626 0.749091 Mn\n0.498341 0.999561 0.747939 Mn\n0.502530 0.502434 0.250691 Mn\n0.500187 0.500616 0.747834 Mn\n0.250887 0.001334 0.001185 Mn\n0.248566 0.499478 0.998480 Mn\n0.249931 0.501408 0.502258 Mn\n0.751071 0.998439 0.996373 Mn\n0.745302 0.999125 0.498136 Mn\n0.751298 0.501768 0.000536 Mn\n0.750424 0.500182 0.500521 Mn\n0.249908 0.248436 0.500692 Mn\n0.249676 0.750101 0.000213 Mn\n0.250906 0.752273 0.499364 Mn\n0.754544 0.249033 0.001928 Mn\n0.747399 0.250571 0.502866 Mn\n0.749905 0.750337 0.999564 Mn\n0.750309 0.749517 0.500421 Mn\n0.001806 0.250146 0.754355 Mn\n0.000127 0.749927 0.249691 Mn\n-0.000008 0.750017 0.749959 Mn\n0.499667 0.246978 0.249479 Mn\n0.502828 0.248330 0.746762 Mn\n0.499920 0.753310 0.251280 Mn\n0.500161 0.749675 0.750589 Mn\n0.515393 0.997443 0.228791 Al\n0.230164 0.994075 0.515635 Al\n0.270262 0.245692 0.982206 Al\n0.982449 0.250323 0.269352 Al\n0.106728 0.268339 0.608506 O\n0.104106 0.770204 0.103085 O\n0.104460 0.771629 0.602875 O\n0.611923 0.264587 0.109738 O\n0.602727 0.268501 0.601057 O\n0.604572 0.772038 0.103982 O\n0.605328 0.769079 0.604760 O\n0.395847 0.233096 0.395963 O\n0.400842 0.228680 0.886452 O\n0.396439 0.730986 0.397408 O\n0.396024 0.730007 0.897015 O\n0.883121 0.233843 0.397038 O\n0.897500 0.231083 0.899167 O\n0.895584 0.729834 0.396771 O\n0.895817 0.728947 0.896673 O\n0.135681 0.237788 0.355943 O\n0.141294 0.232010 0.864431 O\n0.146536 0.730375 0.352918 O\n0.146383 0.729831 0.852789 O\n0.644345 0.229109 0.354689 O\n0.648028 0.230433 0.853391 O\n0.645974 0.730667 0.354010 O\n0.645440 0.729061 0.853780 O\n0.356167 0.262417 0.135671 O\n0.352957 0.267834 0.647422 O\n0.353858 0.770799 0.147230 O\n0.354720 0.771228 0.647137 O\n0.869872 0.270637 0.138631 O\n0.854974 0.270194 0.647758 O\n0.854111 0.770530 0.146309 O\n0.854568 0.771146 0.646797 O\n0.358085 0.487367 0.142172 O\n0.353374 0.481396 0.647859 O\n0.359877 0.981948 0.149057 O\n0.358446 0.980341 0.635410 O\n0.853859 0.479838 0.146365 O\n0.853935 0.479330 0.646885 O\n0.855383 0.980004 0.144995 O\n0.852710 0.980219 0.645929 O\n0.144164 0.011839 0.362152 O\n0.146444 0.018707 0.853608 O\n0.144270 0.521506 0.355454 O\n0.145629 0.520677 0.851873 O\n0.630406 0.020044 0.360019 O\n0.645671 0.020807 0.850743 O\n0.646049 0.521498 0.354789 O\n0.644676 0.520495 0.854507 O\n0.395564 0.020868 0.894976 O\n0.394691 0.519511 0.396063 O\n0.393404 0.519542 0.893741 O\n0.886920 0.017791 0.388832 O\n0.895089 0.017868 0.896688 O\n0.896220 0.518911 0.397155 O\n0.896418 0.519571 0.897559 O\n0.101685 0.482605 0.101789 O\n0.103378 0.480247 0.603938 O\n0.106046 0.981603 0.104873 O\n0.099957 0.978384 0.612822 O\n0.610315 0.484647 0.109200 O\n0.604158 0.481238 0.602191 O\n0.610727 0.978974 0.096995 O\n0.602304 0.978881 0.601711 O\n0.007502 0.372712 0.277056 O\n0.009567 0.375758 0.789195 O\n0.009065 0.874662 0.287999 O\n0.009655 0.873676 0.792596 O\n0.507505 0.374954 0.285177 O\n0.510749 0.374903 0.779095 O\n0.506809 0.880221 0.288332 O\n0.509976 0.874864 0.788805 O\n0.492317 0.119752 0.222627 O\n0.491235 0.124057 0.708100 O\n0.491333 0.627628 0.212903 O\n0.489672 0.625330 0.709847 O\n0.996712 0.130437 0.214543 O\n0.990186 0.124601 0.722634 O\n0.989014 0.624935 0.211240 O\n0.988931 0.625160 0.709661 O\n0.237012 0.128790 0.027758 O\n0.257358 0.118562 0.524501 O\n0.239443 0.625475 0.038173 O\n0.240863 0.626459 0.539762 O\n0.742521 0.124187 0.038690 O\n0.740867 0.124711 0.540380 O\n0.740695 0.626169 0.039350 O\n0.740810 0.625241 0.539855 O\n0.260113 0.375394 0.472478 O\n0.242225 0.369779 0.973616 O\n0.263288 0.878761 0.462662 O\n0.259992 0.875790 0.962266 O\n0.758222 0.375943 0.461772 O\n0.756217 0.375673 0.962114 O\n0.758221 0.874537 0.460402 O\n0.762073 0.874198 0.957778 O\n",
"nsites": 158,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.371763350075884,
"density_atomic": 0.08998282473720866,
"volume": 1755.890643146988,
"volume_molar": 6.692544691264614,
"formula_full": "Sr4 Ca28 Mn28 Al4 O94",
"formula_reduced": "Sr2Ca14Mn14Al2O47",
"formula_anonymous": "A2B2C14D14E47",
"energy": -1205.54534539,
"energy_per_atom": -7.630033831582279,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1094.26334539,
"band_gap": 0.1513,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 84.0100716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.430000Z",
"spacegroup": 1
},
{
"id": "mp-1247650",
"created_at": "2022-09-04T14:44:07.404053Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O80\n1.0\n11.029509 -0.029262 -0.158701\n-0.036767 15.442119 -0.003709\n-0.155288 0.002020 11.158396\nSr Ca Mn Cr O\n4 28 28 4 80\ndirect\n0.000769 0.111922 0.509895 Sr\n0.512662 0.376680 0.992779 Sr\n0.240916 0.389194 0.262999 Sr\n0.229814 0.121280 0.249279 Sr\n0.996643 0.111879 0.008325 Ca\n0.004958 0.612876 0.507183 Ca\n0.998466 0.612418 0.011302 Ca\n0.542900 0.129239 0.481236 Ca\n0.548450 0.127879 0.983138 Ca\n0.542800 0.629766 0.481767 Ca\n0.543451 0.628654 0.982560 Ca\n0.516261 0.372774 0.491632 Ca\n0.520132 0.872793 0.988011 Ca\n0.519425 0.874727 0.489302 Ca\n0.961742 0.385808 0.005598 Ca\n0.957767 0.387216 0.506298 Ca\n0.957542 0.879925 0.008085 Ca\n0.958938 0.882549 0.503304 Ca\n0.234193 0.396427 0.757214 Ca\n0.231778 0.890776 0.271482 Ca\n0.232595 0.891312 0.769867 Ca\n0.758416 0.381963 0.257167 Ca\n0.756918 0.372571 0.756763 Ca\n0.758495 0.872996 0.258759 Ca\n0.753806 0.873842 0.755388 Ca\n0.224684 0.115075 0.744718 Ca\n0.227383 0.619631 0.243310 Ca\n0.224521 0.621720 0.748337 Ca\n0.775741 0.116532 0.251085 Ca\n0.782232 0.121817 0.754454 Ca\n0.781386 0.624375 0.251882 Ca\n0.781536 0.622354 0.754713 Ca\n0.995106 0.993462 0.758964 Mn\n0.995456 0.498376 0.257169 Mn\n0.994121 0.497152 0.754450 Mn\n0.504551 0.987411 0.231578 Mn\n0.505711 0.989573 0.736848 Mn\n0.507748 0.496957 0.238219 Mn\n0.502553 0.492198 0.733895 Mn\n0.245509 0.996478 0.522296 Mn\n0.240533 0.503768 0.017418 Mn\n0.246063 0.504784 0.521430 Mn\n0.746483 0.000887 0.997477 Mn\n0.743755 0.001828 0.499422 Mn\n0.746972 0.503333 0.997983 Mn\n0.742831 0.503498 0.498940 Mn\n0.270561 0.247354 0.473061 Mn\n0.271922 0.744898 0.959834 Mn\n0.275024 0.742665 0.459209 Mn\n0.759516 0.248390 0.004575 Mn\n0.752167 0.248895 0.504650 Mn\n0.756569 0.746656 0.000791 Mn\n0.756392 0.746554 0.503438 Mn\n0.997804 0.254112 0.764838 Mn\n0.996345 0.752336 0.261963 Mn\n0.994855 0.752740 0.760049 Mn\n0.517660 0.251527 0.252763 Mn\n0.507312 0.248089 0.752404 Mn\n0.512815 0.746754 0.249336 Mn\n0.512068 0.746150 0.749386 Mn\n0.994842 0.996503 0.254630 Cr\n0.238412 0.995987 0.019007 Cr\n0.266709 0.241096 0.946561 Cr\n0.985505 0.253326 0.271796 Cr\n0.594283 0.251424 0.097694 O\n0.582765 0.254376 0.597146 O\n0.587583 0.754406 0.091062 O\n0.585703 0.755224 0.592380 O\n0.401038 0.199584 0.358046 O\n0.394746 0.181999 0.859961 O\n0.399960 0.679157 0.348021 O\n0.399996 0.683718 0.851411 O\n0.905580 0.237596 0.406615 O\n0.910399 0.236793 0.921006 O\n0.905800 0.733841 0.418723 O\n0.907272 0.733647 0.917864 O\n0.146217 0.252937 0.326156 O\n0.175095 0.255544 0.799766 O\n0.164659 0.751870 0.308819 O\n0.162283 0.754088 0.807744 O\n0.660230 0.226069 0.355135 O\n0.658627 0.229657 0.856147 O\n0.659851 0.727206 0.355932 O\n0.659510 0.725330 0.853479 O\n0.865277 0.276523 0.151034 O\n0.864082 0.272437 0.646748 O\n0.856292 0.771001 0.149875 O\n0.856280 0.773370 0.649597 O\n0.356846 0.512127 0.154044 O\n0.346898 0.513627 0.669225 O\n0.350314 0.006093 0.161229 O\n0.346474 0.003571 0.670480 O\n0.851919 0.484942 0.138039 O\n0.845332 0.481150 0.640608 O\n0.849845 0.978860 0.141736 O\n0.856473 0.983043 0.647891 O\n0.148213 0.005542 0.373198 O\n0.148562 0.008793 0.867045 O\n0.157268 0.512756 0.373044 O\n0.153842 0.508879 0.868765 O\n0.622572 0.025902 0.344330 O\n0.632908 0.024716 0.848903 O\n0.634422 0.527735 0.349437 O\n0.626625 0.522162 0.848757 O\n0.879508 0.012115 0.389515 O\n0.886582 0.014751 0.894851 O\n0.885273 0.518559 0.394099 O\n0.886719 0.518101 0.890610 O\n0.098010 0.475495 0.122462 O\n0.096564 0.473525 0.621208 O\n0.102699 0.970130 0.115807 O\n0.098977 0.970136 0.625767 O\n0.602320 0.500207 0.093801 O\n0.588475 0.496828 0.584731 O\n0.595020 0.995688 0.085130 O\n0.592590 0.996828 0.587717 O\n0.987734 0.378635 0.300526 O\n0.995634 0.375558 0.798483 O\n0.994965 0.873178 0.296349 O\n0.991358 0.874650 0.801084 O\n0.481723 0.376945 0.281136 O\n0.463455 0.373756 0.775924 O\n0.475415 0.871960 0.284638 O\n0.481800 0.870866 0.782412 O\n0.994958 0.128021 0.221529 O\n0.003172 0.127592 0.732640 O\n0.000469 0.627566 0.222070 O\n0.999507 0.628021 0.718330 O\n0.216482 0.138887 0.027562 O\n0.233000 0.128962 0.538029 O\n0.215714 0.633722 0.035565 O\n0.220279 0.633847 0.541229 O\n0.757618 0.125156 0.037918 O\n0.753105 0.124806 0.540717 O\n0.753523 0.625529 0.038872 O\n0.749504 0.625687 0.544575 O\n0.299493 0.377489 0.499786 O\n0.280541 0.360461 0.998065 O\n0.299585 0.875529 0.486352 O\n0.299499 0.877229 0.982436 O\n0.738119 0.378386 0.466312 O\n0.745637 0.377569 0.966718 O\n0.740865 0.874196 0.468603 O\n0.741824 0.872493 0.964614 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 3.931669268400707,
"density_atomic": 0.07578571417162719,
"volume": 1900.094253567264,
"volume_molar": 7.946274341839719,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O80",
"formula_reduced": "SrCa7Mn7CrO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1118.41883451,
"energy_per_atom": -7.766797461874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1008.75883451,
"band_gap": 0.1989,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 123.9999051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.386000Z",
"spacegroup": 1
},
{
"id": "mp-1247575",
"created_at": "2022-09-04T14:46:55.393532Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O84\n1.0\n11.026934 -0.047171 -0.146259\n-0.062411 15.529763 -0.006773\n-0.141866 -0.003562 11.020106\nSr Ca Mn Cr O\n4 28 28 4 84\ndirect\n0.996582 0.110822 0.508736 Sr\n0.510620 0.384796 0.987286 Sr\n0.240079 0.387363 0.246646 Sr\n0.230798 0.119817 0.242173 Sr\n0.992631 0.111039 0.006427 Ca\n0.008324 0.623885 0.510150 Ca\n0.012143 0.621562 0.994139 Ca\n0.542462 0.125666 0.476686 Ca\n0.548555 0.128685 0.986242 Ca\n0.529214 0.629976 0.512393 Ca\n0.533201 0.621637 0.973634 Ca\n0.499165 0.380038 0.513989 Ca\n0.517777 0.859247 0.982646 Ca\n0.493311 0.867864 0.510237 Ca\n0.965450 0.388610 0.004126 Ca\n0.958323 0.389369 0.502408 Ca\n0.956114 0.879518 0.002186 Ca\n0.968074 0.872542 0.510557 Ca\n0.235103 0.406195 0.762324 Ca\n0.228390 0.887500 0.271881 Ca\n0.220626 0.871608 0.736898 Ca\n0.760709 0.384891 0.252033 Ca\n0.736681 0.384839 0.753450 Ca\n0.764458 0.868764 0.258535 Ca\n0.738911 0.866985 0.749625 Ca\n0.222362 0.107611 0.737714 Ca\n0.237586 0.625842 0.261295 Ca\n0.268327 0.630854 0.738429 Ca\n0.776576 0.113473 0.251300 Ca\n0.782485 0.122026 0.754567 Ca\n0.781308 0.621939 0.252378 Ca\n0.771486 0.623125 0.758178 Ca\n0.993876 0.991613 0.757527 Mn\n0.002116 0.502562 0.252566 Mn\n0.996526 0.501167 0.753561 Mn\n0.505454 0.981244 0.228652 Mn\n0.507755 0.993309 0.736070 Mn\n0.509191 0.495446 0.245193 Mn\n0.495710 0.502576 0.746701 Mn\n0.241716 0.999113 0.514652 Mn\n0.251528 0.520557 0.008384 Mn\n0.237537 0.497909 0.509806 Mn\n0.742960 0.999529 0.995312 Mn\n0.742984 0.997516 0.497107 Mn\n0.752701 0.504074 0.000720 Mn\n0.743771 0.504411 0.502706 Mn\n0.267356 0.245638 0.463554 Mn\n0.259642 0.755612 0.975267 Mn\n0.248565 0.751494 0.498639 Mn\n0.759739 0.249516 0.004433 Mn\n0.748526 0.250793 0.505795 Mn\n0.754127 0.746464 0.999899 Mn\n0.752527 0.745947 0.505598 Mn\n0.995435 0.256963 0.764117 Mn\n0.997953 0.750343 0.263115 Mn\n0.996759 0.749903 0.748953 Mn\n0.523586 0.257066 0.257351 Mn\n0.511553 0.248084 0.749957 Mn\n0.520328 0.748961 0.262520 Mn\n0.503936 0.747535 0.747984 Mn\n0.993748 0.995622 0.253355 Cr\n0.236488 0.991686 0.013108 Cr\n0.266427 0.231605 0.940140 Cr\n0.985173 0.253113 0.269061 Cr\n0.098315 0.771065 0.608106 O\n0.592948 0.256249 0.101158 O\n0.576009 0.251084 0.587495 O\n0.596711 0.754363 0.108276 O\n0.603103 0.762333 0.602057 O\n0.403806 0.200814 0.350535 O\n0.394513 0.181985 0.857308 O\n0.407025 0.696481 0.360090 O\n0.408856 0.729899 0.896949 O\n0.908728 0.240520 0.408357 O\n0.911353 0.236966 0.921355 O\n0.893021 0.729979 0.407340 O\n0.898048 0.733136 0.900745 O\n0.147530 0.251289 0.313459 O\n0.178529 0.252754 0.801119 O\n0.159956 0.749434 0.336768 O\n0.145213 0.737781 0.846997 O\n0.659500 0.220200 0.346887 O\n0.657993 0.228801 0.857731 O\n0.659185 0.721637 0.354333 O\n0.649148 0.727804 0.854852 O\n0.355831 0.765219 0.643512 O\n0.865033 0.276153 0.150240 O\n0.858377 0.276083 0.650957 O\n0.866494 0.769993 0.140986 O\n0.851912 0.770726 0.647241 O\n0.361043 0.516861 0.160146 O\n0.350545 0.496431 0.642945 O\n0.349768 0.002526 0.160339 O\n0.347128 0.996048 0.663024 O\n0.861333 0.486910 0.143032 O\n0.853322 0.479840 0.644786 O\n0.845456 0.977913 0.140760 O\n0.852571 0.979666 0.647852 O\n0.145355 0.008689 0.366224 O\n0.149715 0.002886 0.861097 O\n0.148591 0.511278 0.357826 O\n0.146971 0.526440 0.859912 O\n0.625564 0.023470 0.339865 O\n0.635578 0.031505 0.848251 O\n0.625349 0.530057 0.364351 O\n0.640715 0.514308 0.857434 O\n0.387966 0.513022 0.899234 O\n0.879191 0.011014 0.387361 O\n0.887163 0.011532 0.895924 O\n0.888106 0.520202 0.390643 O\n0.892138 0.516897 0.895125 O\n0.111483 0.481533 0.104019 O\n0.096833 0.476336 0.616515 O\n0.099566 0.972244 0.110401 O\n0.097819 0.978353 0.621385 O\n0.615438 0.495120 0.109748 O\n0.601176 0.488237 0.609283 O\n0.587568 0.992260 0.077678 O\n0.590864 0.994447 0.582004 O\n0.993732 0.380937 0.290754 O\n0.014809 0.379061 0.798365 O\n0.998398 0.871529 0.292939 O\n0.000554 0.871545 0.794813 O\n0.478214 0.378233 0.291361 O\n0.485704 0.375200 0.761441 O\n0.473128 0.869477 0.292348 O\n0.517884 0.870771 0.776262 O\n0.489086 0.625404 0.720283 O\n0.993122 0.127679 0.219721 O\n0.001950 0.128397 0.735213 O\n0.006189 0.628247 0.216330 O\n0.985753 0.625349 0.716948 O\n0.213525 0.135842 0.018629 O\n0.236396 0.128166 0.531800 O\n0.224870 0.653860 0.055355 O\n0.229067 0.625866 0.523848 O\n0.755233 0.124744 0.038854 O\n0.752803 0.124876 0.538114 O\n0.749449 0.625550 0.035716 O\n0.744872 0.625299 0.547285 O\n0.282096 0.372390 0.484610 O\n0.293112 0.326643 0.021920 O\n0.281596 0.880606 0.474661 O\n0.295886 0.876047 0.988266 O\n0.738852 0.378113 0.464272 O\n0.750229 0.376534 0.970915 O\n0.744288 0.871301 0.466410 O\n0.739933 0.872696 0.965096 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.015715021349037,
"density_atomic": 0.07844008381717735,
"volume": 1886.790436697493,
"volume_molar": 7.67737675298255,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O84",
"formula_reduced": "SrCa7Mn7CrO21",
"formula_anonymous": "ABC7D7E21",
"energy": -1147.9458723599998,
"energy_per_atom": -7.756391029459459,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1035.53787236,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 116.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.750000Z",
"spacegroup": 1
},
{
"id": "mp-1247606",
"created_at": "2022-09-04T14:48:27.406030Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O88\n1.0\n10.871132 -0.033179 -0.070619\n-0.045033 15.621740 -0.001717\n-0.069094 -0.001863 10.846883\nSr Ca Mn Cr O\n4 28 28 4 88\ndirect\n0.002860 0.113477 0.500576 Sr\n0.499572 0.386415 0.999830 Sr\n0.240883 0.387170 0.258604 Sr\n0.232455 0.118697 0.243303 Sr\n0.993958 0.109884 0.007008 Ca\n0.018105 0.628551 0.496861 Ca\n0.016432 0.628796 0.996269 Ca\n0.536653 0.127146 0.483136 Ca\n0.546511 0.126888 0.982278 Ca\n0.521810 0.624973 0.499221 Ca\n0.522888 0.624448 0.997897 Ca\n0.493884 0.392167 0.501372 Ca\n0.494835 0.857189 0.000765 Ca\n0.495174 0.857354 0.501228 Ca\n0.965805 0.387615 0.000746 Ca\n0.964317 0.388387 0.501079 Ca\n0.968844 0.871671 0.007103 Ca\n0.970283 0.873297 0.508919 Ca\n0.233998 0.398300 0.743190 Ca\n0.224266 0.871326 0.254601 Ca\n0.223836 0.870787 0.749737 Ca\n0.740651 0.392877 0.251654 Ca\n0.733554 0.386544 0.750540 Ca\n0.742569 0.861435 0.253439 Ca\n0.741612 0.862443 0.749665 Ca\n0.224689 0.106944 0.733821 Ca\n0.268786 0.630236 0.258500 Ca\n0.269156 0.630109 0.756319 Ca\n0.776532 0.113486 0.248892 Ca\n0.781420 0.121612 0.754443 Ca\n0.772106 0.626105 0.254212 Ca\n0.770786 0.624812 0.756926 Ca\n0.992909 0.992344 0.755736 Mn\n0.002126 0.503918 0.249886 Mn\n0.000432 0.503091 0.749123 Mn\n0.507912 0.983220 0.232508 Mn\n0.508944 0.984298 0.735369 Mn\n0.500074 0.506857 0.251366 Mn\n0.496948 0.505434 0.750720 Mn\n0.245364 0.993456 0.509559 Mn\n0.248982 0.512160 0.004499 Mn\n0.248786 0.507733 0.503380 Mn\n0.745180 0.996330 0.995397 Mn\n0.742275 0.998168 0.497484 Mn\n0.751146 0.504753 0.001801 Mn\n0.748380 0.504779 0.503044 Mn\n0.264299 0.241968 0.470839 Mn\n0.250812 0.753412 0.004759 Mn\n0.251258 0.752042 0.504605 Mn\n0.757484 0.249728 0.004562 Mn\n0.747927 0.251811 0.505790 Mn\n0.750641 0.747268 0.001204 Mn\n0.750477 0.746723 0.502064 Mn\n0.992428 0.255759 0.760073 Mn\n0.002281 0.749607 0.251767 Mn\n0.001764 0.748685 0.750777 Mn\n0.528046 0.257691 0.258399 Mn\n0.514794 0.254161 0.749170 Mn\n0.500271 0.746658 0.253485 Mn\n0.500361 0.746465 0.754141 Mn\n0.992390 0.992318 0.253766 Cr\n0.235141 0.990887 0.009613 Cr\n0.261280 0.234004 0.935746 Cr\n0.979878 0.255003 0.269627 Cr\n0.108140 0.778354 0.106315 O\n0.107603 0.775835 0.605037 O\n0.589238 0.251463 0.097462 O\n0.582363 0.258149 0.584416 O\n0.611070 0.764816 0.112164 O\n0.610306 0.764710 0.612476 O\n0.404711 0.209130 0.354454 O\n0.395684 0.187454 0.853259 O\n0.398277 0.728821 0.399415 O\n0.398241 0.728749 0.900330 O\n0.905824 0.244172 0.423004 O\n0.916680 0.239669 0.925589 O\n0.893440 0.728815 0.392875 O\n0.893617 0.730253 0.893589 O\n0.146223 0.245239 0.337400 O\n0.177131 0.250044 0.790681 O\n0.148816 0.734754 0.354298 O\n0.148076 0.735346 0.854731 O\n0.660916 0.218132 0.350226 O\n0.658463 0.226444 0.855598 O\n0.644734 0.725940 0.358271 O\n0.644558 0.725541 0.858450 O\n0.358309 0.775637 0.148775 O\n0.357504 0.772709 0.649712 O\n0.849878 0.278273 0.154759 O\n0.845985 0.273734 0.655806 O\n0.860284 0.768752 0.142324 O\n0.860012 0.768498 0.641537 O\n0.361456 0.487979 0.139246 O\n0.355373 0.492814 0.643633 O\n0.350931 0.995051 0.158473 O\n0.349455 0.991391 0.666212 O\n0.860665 0.484187 0.142399 O\n0.856504 0.481085 0.644133 O\n0.840903 0.976431 0.144907 O\n0.844628 0.980161 0.647202 O\n0.144396 0.008322 0.365069 O\n0.141452 0.011098 0.861156 O\n0.146673 0.521795 0.355358 O\n0.148616 0.517505 0.853992 O\n0.624551 0.029016 0.344206 O\n0.631607 0.029003 0.842853 O\n0.643342 0.522963 0.358626 O\n0.641571 0.517736 0.858123 O\n0.394431 0.516878 0.395052 O\n0.391443 0.517795 0.894468 O\n0.878884 0.013076 0.391775 O\n0.885926 0.013947 0.893974 O\n0.894227 0.519609 0.395070 O\n0.895245 0.518528 0.894872 O\n0.108078 0.479028 0.104295 O\n0.105863 0.479152 0.604985 O\n0.095696 0.980729 0.107380 O\n0.098665 0.981685 0.618855 O\n0.615094 0.489627 0.115356 O\n0.608033 0.486269 0.611662 O\n0.587218 0.992816 0.077357 O\n0.584097 0.992519 0.578928 O\n0.007291 0.381557 0.287290 O\n0.013259 0.377609 0.785008 O\n0.002664 0.869683 0.294625 O\n0.000441 0.871813 0.791340 O\n0.502788 0.379319 0.277563 O\n0.485978 0.377599 0.768500 O\n0.517472 0.869186 0.290169 O\n0.517900 0.869295 0.790511 O\n0.485496 0.627625 0.211675 O\n0.488300 0.627424 0.713516 O\n0.992054 0.128651 0.223712 O\n0.000475 0.131196 0.729118 O\n0.994413 0.626419 0.211070 O\n0.994030 0.624978 0.713664 O\n0.217509 0.138420 0.019778 O\n0.255046 0.124476 0.526086 O\n0.234744 0.635552 0.042290 O\n0.236481 0.632426 0.539455 O\n0.755947 0.123255 0.035321 O\n0.746872 0.125279 0.540087 O\n0.745994 0.625802 0.037022 O\n0.744433 0.625172 0.541297 O\n0.277404 0.358637 0.501080 O\n0.275271 0.329032 0.016429 O\n0.282284 0.879747 0.464426 O\n0.280784 0.880622 0.961031 O\n0.743595 0.377250 0.467397 O\n0.747640 0.376481 0.968018 O\n0.746155 0.872878 0.467887 O\n0.746410 0.872839 0.963422 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.171077023656322,
"density_atomic": 0.08251943782945295,
"volume": 1841.990251001782,
"volume_molar": 7.297845111895041,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O88",
"formula_reduced": "SrCa7Mn7CrO22",
"formula_anonymous": "ABC7D7E22",
"energy": -1176.63055139,
"energy_per_atom": -7.740990469671052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.47455139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.602000Z",
"spacegroup": 1
},
{
"id": "mp-1247601",
"created_at": "2022-09-04T14:41:33.830713Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O92\n1.0\n10.886129 -0.008881 -0.022707\n-0.012186 15.413778 -0.011624\n-0.022262 -0.008240 10.790663\nSr Ca Mn Cr O\n4 28 28 4 92\ndirect\n0.012767 0.119291 0.504918 Sr\n0.498431 0.381589 0.997485 Sr\n0.238199 0.384345 0.254974 Sr\n0.246032 0.117156 0.263806 Sr\n0.009632 0.116112 0.990662 Ca\n0.020045 0.626521 0.496168 Ca\n0.020065 0.626542 0.994597 Ca\n0.525171 0.129522 0.506830 Ca\n0.538687 0.120664 0.973863 Ca\n0.524884 0.625067 0.498088 Ca\n0.521029 0.625414 0.994484 Ca\n0.480306 0.385072 0.509964 Ca\n0.486573 0.867928 0.996641 Ca\n0.481996 0.864545 0.515638 Ca\n0.965501 0.385642 0.000338 Ca\n0.976217 0.378916 0.504036 Ca\n0.974507 0.872438 0.004251 Ca\n0.972763 0.873145 0.505941 Ca\n0.224957 0.380641 0.723149 Ca\n0.224842 0.871232 0.246493 Ca\n0.226903 0.869625 0.744435 Ca\n0.738338 0.387265 0.247220 Ca\n0.727615 0.380162 0.747518 Ca\n0.735325 0.865301 0.248508 Ca\n0.728827 0.872358 0.745077 Ca\n0.270250 0.113772 0.730543 Ca\n0.272766 0.627538 0.255981 Ca\n0.271515 0.625947 0.755116 Ca\n0.774891 0.118135 0.253251 Ca\n0.773486 0.123502 0.755749 Ca\n0.772065 0.625220 0.254573 Ca\n0.771208 0.626102 0.754628 Ca\n0.996836 0.995963 0.753863 Mn\n0.000442 0.502472 0.249844 Mn\n0.000360 0.501420 0.749295 Mn\n0.508986 0.983965 0.239931 Mn\n0.500436 0.997891 0.748037 Mn\n0.501255 0.505998 0.250964 Mn\n0.499563 0.503198 0.748568 Mn\n0.241177 0.990535 0.506036 Mn\n0.249147 0.506845 0.000872 Mn\n0.249881 0.504713 0.500840 Mn\n0.751201 0.997197 0.996052 Mn\n0.744468 0.999279 0.501067 Mn\n0.749966 0.504945 0.000507 Mn\n0.751145 0.501512 0.500887 Mn\n0.250023 0.250439 0.496583 Mn\n0.249859 0.749840 0.003174 Mn\n0.250341 0.749125 0.499966 Mn\n0.752524 0.249210 0.000261 Mn\n0.748836 0.250788 0.503649 Mn\n0.749864 0.749639 0.999815 Mn\n0.750496 0.748801 0.500452 Mn\n0.992948 0.252732 0.746649 Mn\n0.000550 0.748631 0.249281 Mn\n0.000447 0.749496 0.750190 Mn\n0.521625 0.258063 0.264815 Mn\n0.503275 0.250622 0.741061 Mn\n0.499549 0.748684 0.252392 Mn\n0.500220 0.748223 0.751938 Mn\n0.994550 0.995193 0.248313 Cr\n0.251310 0.991909 0.995464 Cr\n0.258054 0.242386 0.959112 Cr\n0.985101 0.251327 0.264967 Cr\n0.100939 0.268286 0.603080 O\n0.106472 0.774454 0.104630 O\n0.105554 0.772781 0.602924 O\n0.592224 0.250751 0.106606 O\n0.596979 0.267548 0.593787 O\n0.607799 0.773235 0.108890 O\n0.607957 0.766238 0.607335 O\n0.397374 0.221085 0.370000 O\n0.404281 0.232463 0.899537 O\n0.396341 0.726137 0.397534 O\n0.396770 0.731509 0.898541 O\n0.890645 0.229770 0.402529 O\n0.902287 0.235807 0.904233 O\n0.896217 0.730797 0.395015 O\n0.895347 0.729460 0.895559 O\n0.144567 0.242250 0.346132 O\n0.153705 0.227556 0.842091 O\n0.146942 0.731738 0.351566 O\n0.146955 0.731519 0.853419 O\n0.652780 0.219076 0.355820 O\n0.647201 0.229753 0.852504 O\n0.646899 0.728104 0.354559 O\n0.644517 0.729036 0.856357 O\n0.351365 0.262495 0.647360 O\n0.357677 0.775026 0.146351 O\n0.355111 0.769299 0.646294 O\n0.859610 0.275798 0.141931 O\n0.848572 0.272698 0.649760 O\n0.857565 0.769782 0.143800 O\n0.856571 0.771477 0.644879 O\n0.361179 0.487779 0.139862 O\n0.355530 0.485237 0.644423 O\n0.355693 0.990752 0.157809 O\n0.354264 0.978542 0.645239 O\n0.858059 0.483447 0.143671 O\n0.856113 0.478611 0.645317 O\n0.852475 0.978756 0.147179 O\n0.852261 0.978295 0.645468 O\n0.136554 0.004525 0.359288 O\n0.145794 0.025038 0.861160 O\n0.146390 0.522484 0.353394 O\n0.148015 0.515923 0.851747 O\n0.620555 0.030676 0.355352 O\n0.647958 0.019541 0.849880 O\n0.646342 0.521114 0.355534 O\n0.643717 0.520491 0.856363 O\n0.391744 0.022600 0.901110 O\n0.394994 0.522054 0.395291 O\n0.394213 0.516475 0.894008 O\n0.881835 0.018372 0.387396 O\n0.894983 0.014003 0.898872 O\n0.896266 0.520369 0.395187 O\n0.895814 0.518773 0.896566 O\n0.104290 0.481364 0.102624 O\n0.104197 0.480698 0.603101 O\n0.109459 0.984284 0.102149 O\n0.099913 0.978394 0.615989 O\n0.613517 0.486657 0.112805 O\n0.607319 0.483974 0.604656 O\n0.603451 0.986441 0.093013 O\n0.597236 0.981086 0.598723 O\n0.007592 0.378368 0.283906 O\n0.013487 0.375549 0.789170 O\n0.003279 0.873652 0.286003 O\n0.010874 0.873415 0.792995 O\n0.501343 0.379463 0.280224 O\n0.507195 0.375351 0.772341 O\n0.510493 0.871198 0.301342 O\n0.509908 0.874354 0.785043 O\n0.489693 0.123930 0.718578 O\n0.490426 0.628925 0.209299 O\n0.489673 0.625836 0.713517 O\n0.998466 0.124127 0.214795 O\n0.988177 0.125240 0.727298 O\n0.990697 0.626320 0.209246 O\n0.990081 0.625205 0.711781 O\n0.234499 0.152750 0.049373 O\n0.257289 0.116330 0.513607 O\n0.238238 0.631549 0.039331 O\n0.236532 0.627370 0.540467 O\n0.750253 0.123410 0.036220 O\n0.742278 0.124274 0.543242 O\n0.740814 0.627335 0.038700 O\n0.744610 0.625222 0.539519 O\n0.265147 0.377540 0.477368 O\n0.248453 0.346119 0.012560 O\n0.270207 0.873510 0.458113 O\n0.265106 0.878294 0.961255 O\n0.755710 0.375382 0.460976 O\n0.746432 0.376027 0.966941 O\n0.754028 0.874575 0.461901 O\n0.756656 0.873793 0.960811 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.302026894757442,
"density_atomic": 0.08615813570098935,
"volume": 1810.6241358494096,
"volume_molar": 6.989636800986222,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O92",
"formula_reduced": "SrCa7Mn7CrO23",
"formula_anonymous": "ABC7D7E23",
"energy": -1204.45113551,
"energy_per_atom": -7.72084061224359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1086.54713551,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 1
},
{
"id": "mp-1247623",
"created_at": "2022-09-04T14:43:00.625730Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O96\n1.0\n10.849965 0.001540 -0.002151\n0.002155 15.192027 -0.000790\n-0.002124 -0.000558 10.709959\nSr Ca Mn Cr O\n4 28 28 4 96\ndirect\n0.017212 0.124856 0.497031 Sr\n0.483082 0.375347 0.002572 Sr\n0.231907 0.375779 0.246787 Sr\n0.268526 0.124609 0.253845 Sr\n0.020265 0.124841 0.995335 Ca\n0.022641 0.625062 0.495208 Ca\n0.022513 0.625078 0.995918 Ca\n0.522575 0.124907 0.496228 Ca\n0.523845 0.124846 0.994510 Ca\n0.522639 0.625119 0.495583 Ca\n0.522481 0.625199 0.995678 Ca\n0.478221 0.374799 0.505526 Ca\n0.478208 0.874721 0.004138 Ca\n0.477645 0.875179 0.504777 Ca\n0.977409 0.375374 0.004026 Ca\n0.977061 0.375486 0.504873 Ca\n0.977152 0.874619 0.004263 Ca\n0.977540 0.874520 0.504465 Ca\n0.227494 0.375579 0.744058 Ca\n0.227885 0.874227 0.246194 Ca\n0.227724 0.874410 0.744924 Ca\n0.728337 0.374993 0.246493 Ca\n0.727629 0.374661 0.744923 Ca\n0.727180 0.875007 0.245667 Ca\n0.727285 0.875322 0.745268 Ca\n0.273260 0.124810 0.754617 Ca\n0.272469 0.625304 0.254203 Ca\n0.272830 0.625213 0.754664 Ca\n0.770046 0.124938 0.253781 Ca\n0.771743 0.125022 0.754717 Ca\n0.772553 0.625004 0.254311 Ca\n0.772441 0.624960 0.754526 Ca\n-0.000010 0.999395 0.751257 Mn\n0.999099 0.500772 0.250086 Mn\n0.999861 0.500240 0.749931 Mn\n0.500772 0.999256 0.250297 Mn\n0.500232 -0.000040 0.750211 Mn\n0.501541 0.501533 0.250770 Mn\n0.500021 0.500652 0.748480 Mn\n0.250801 0.998928 0.500919 Mn\n0.249317 0.501327 0.998729 Mn\n0.249882 0.500811 0.501444 Mn\n0.749653 0.999491 0.999711 Mn\n0.748689 0.999299 0.499893 Mn\n0.751348 0.500840 0.000335 Mn\n0.749984 0.500277 0.500326 Mn\n0.250454 0.250412 0.502266 Mn\n0.250041 0.749946 0.999710 Mn\n0.250170 0.749887 0.500015 Mn\n0.750866 0.249549 0.000150 Mn\n0.748743 0.250470 0.500134 Mn\n0.750115 0.750088 0.999886 Mn\n0.749884 0.749918 0.500133 Mn\n0.999788 0.250473 0.751194 Mn\n0.999896 0.749715 0.249982 Mn\n0.999967 0.749863 0.749993 Mn\n0.501995 0.249048 0.250757 Mn\n0.500136 0.249210 0.748761 Mn\n0.500282 0.750155 0.250227 Mn\n0.500097 0.750113 0.750041 Mn\n0.997702 0.997905 0.248710 Cr\n0.250058 0.998771 0.998122 Cr\n0.248994 0.249695 0.997156 Cr\n0.996798 0.251535 0.248816 Cr\n0.102530 0.267511 0.104107 O\n0.104815 0.271439 0.605629 O\n0.104077 0.770819 0.102986 O\n0.103937 0.770263 0.603068 O\n0.608800 0.266866 0.107197 O\n0.604371 0.269740 0.602410 O\n0.603993 0.770290 0.103006 O\n0.603972 0.770260 0.603026 O\n0.397666 0.232071 0.397912 O\n0.396181 0.229240 0.894277 O\n0.396032 0.729609 0.396969 O\n0.396183 0.729677 0.896934 O\n0.889638 0.232709 0.391630 O\n0.896054 0.230327 0.897885 O\n0.896071 0.729795 0.397072 O\n0.896161 0.729726 0.897004 O\n0.142361 0.234954 0.357591 O\n0.145044 0.229896 0.853461 O\n0.146234 0.729782 0.353100 O\n0.145978 0.729822 0.852881 O\n0.645919 0.229638 0.353804 O\n0.645899 0.230272 0.853638 O\n0.646105 0.729591 0.352952 O\n0.646108 0.729584 0.853073 O\n0.358164 0.265654 0.141481 O\n0.353770 0.269760 0.648104 O\n0.353975 0.770488 0.146779 O\n0.354036 0.770230 0.647021 O\n0.853385 0.269629 0.145674 O\n0.854945 0.269910 0.646354 O\n0.853924 0.770626 0.147048 O\n0.853984 0.770382 0.647042 O\n0.356662 0.485480 0.143899 O\n0.353900 0.480653 0.647296 O\n0.355335 0.978768 0.144691 O\n0.353909 0.979353 0.647892 O\n0.854219 0.479588 0.146828 O\n0.854020 0.479653 0.647010 O\n0.852973 0.980023 0.145831 O\n0.854911 0.980036 0.646422 O\n0.144015 0.013846 0.356224 O\n0.145220 0.019773 0.854090 O\n0.144776 0.521613 0.354686 O\n0.145781 0.520533 0.852336 O\n0.645915 0.020126 0.353025 O\n0.646411 0.020274 0.853058 O\n0.646160 0.520649 0.353821 O\n0.645475 0.519884 0.853711 O\n0.398201 0.018356 0.398316 O\n0.397083 0.019486 0.896632 O\n0.395585 0.519943 0.396712 O\n0.394826 0.521747 0.894669 O\n0.890280 0.016702 0.391594 O\n0.896091 0.019615 0.897968 O\n0.895616 0.520599 0.397241 O\n0.896092 0.520335 0.896880 O\n0.102042 0.481357 0.101530 O\n0.103553 0.479997 0.603487 O\n0.104437 0.980845 0.104597 O\n0.105231 0.978263 0.605217 O\n0.608821 0.483686 0.107485 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O\n0.759638 0.874486 0.460870 O\n0.759880 0.874819 0.960584 O\n",
"nsites": 160,
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"elements": [
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],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.472544082801655,
"density_atomic": 0.09063337250632003,
"volume": 1765.354146882738,
"volume_molar": 6.644506977360978,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O96",
"formula_reduced": "SrCa7Mn7CrO24",
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"updated_at": "2021-11-28T01:35:59.937000Z",
"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",
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"elements": [
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"O"
],
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"density": 4.015817269708174,
"density_atomic": 0.07714373247659494,
"volume": 1866.6454859918654,
"volume_molar": 7.8063901844872365,
"formula_full": "Sr4 Ca28 Mn28 Fe4 O80",
"formula_reduced": "SrCa7Mn7FeO20",
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"energy": -1113.79136864,
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"updated_at": "2021-11-28T01:35:48.538000Z",
"spacegroup": 1
},
{
"id": "mp-1247682",
"created_at": "2022-09-04T14:43:43.506792Z",
"structure_string": "Sr4 Ca28 Mn32 O80\n1.0\n11.056363 -0.028542 -0.142190\n-0.036432 15.359036 -0.006431\n-0.139422 0.000189 11.181829\nSr Ca Mn O\n4 28 32 80\ndirect\n0.006450 0.116394 0.504414 Sr\n0.514119 0.376366 0.988847 Sr\n0.240483 0.387048 0.264173 Sr\n0.229944 0.120788 0.249902 Sr\n0.002420 0.109452 0.007090 Ca\n0.003359 0.611481 0.507876 Ca\n0.000819 0.612137 0.009947 Ca\n0.541232 0.129287 0.479962 Ca\n0.545046 0.128642 0.979960 Ca\n0.543122 0.629723 0.481778 Ca\n0.544128 0.628605 0.982623 Ca\n0.516814 0.373484 0.490306 Ca\n0.516631 0.872526 0.988629 Ca\n0.518130 0.873819 0.489472 Ca\n0.961377 0.383980 0.005479 Ca\n0.957874 0.383523 0.503897 Ca\n0.958095 0.882065 0.005875 Ca\n0.959271 0.883394 0.504650 Ca\n0.232365 0.395129 0.766228 Ca\n0.231914 0.892231 0.273721 Ca\n0.231855 0.891104 0.770614 Ca\n0.760531 0.377725 0.258492 Ca\n0.756854 0.373548 0.756617 Ca\n0.755935 0.874037 0.258277 Ca\n0.752431 0.874663 0.754509 Ca\n0.228525 0.117310 0.751236 Ca\n0.227777 0.620256 0.244478 Ca\n0.224891 0.621084 0.746370 Ca\n0.776796 0.122547 0.250620 Ca\n0.783385 0.122385 0.753948 Ca\n0.781508 0.622782 0.253434 Ca\n0.780908 0.622304 0.754129 Ca\n0.991716 0.995200 0.253306 Mn\n0.994623 0.994096 0.756652 Mn\n0.996405 0.497696 0.255694 Mn\n0.993440 0.496549 0.754198 Mn\n0.505898 0.987926 0.230182 Mn\n0.506944 0.990109 0.736478 Mn\n0.508732 0.496748 0.236338 Mn\n0.502265 0.492665 0.732380 Mn\n0.242780 0.997744 0.017953 Mn\n0.248616 0.997261 0.526197 Mn\n0.241944 0.504103 0.017516 Mn\n0.243130 0.502467 0.520878 Mn\n0.744840 0.000966 0.996036 Mn\n0.743878 0.002503 0.497373 Mn\n0.748750 0.503350 0.998238 Mn\n0.743795 0.502833 0.499130 Mn\n0.268310 0.244990 0.955526 Mn\n0.271504 0.247080 0.476767 Mn\n0.270298 0.744031 0.960017 Mn\n0.272764 0.742999 0.460696 Mn\n0.759210 0.246907 0.002516 Mn\n0.753071 0.247884 0.503950 Mn\n0.757071 0.747268 0.002689 Mn\n0.756583 0.746838 0.503319 Mn\n0.989750 0.252991 0.262584 Mn\n0.996683 0.252930 0.762739 Mn\n0.995036 0.752466 0.262187 Mn\n0.993523 0.752588 0.760264 Mn\n0.516491 0.251599 0.251947 Mn\n0.513472 0.247332 0.748618 Mn\n0.513668 0.746534 0.250254 Mn\n0.513504 0.746107 0.750715 Mn\n0.591951 0.250613 0.097409 O\n0.589585 0.254831 0.594075 O\n0.588576 0.755342 0.093200 O\n0.587928 0.755094 0.593534 O\n0.400275 0.201076 0.358068 O\n0.402122 0.187086 0.852213 O\n0.399810 0.682300 0.350531 O\n0.399324 0.684107 0.852898 O\n0.893806 0.239521 0.411084 O\n0.908198 0.233210 0.918330 O\n0.905563 0.733582 0.418425 O\n0.906123 0.733947 0.917860 O\n0.143376 0.248789 0.342930 O\n0.165747 0.254547 0.800719 O\n0.162130 0.752634 0.310494 O\n0.159833 0.752814 0.809979 O\n0.656004 0.226362 0.357015 O\n0.659181 0.228961 0.854772 O\n0.659803 0.727171 0.356129 O\n0.659564 0.725455 0.856360 O\n0.856966 0.273568 0.149078 O\n0.859828 0.271268 0.648314 O\n0.856802 0.772999 0.149704 O\n0.855679 0.773129 0.649913 O\n0.357157 0.514252 0.155550 O\n0.345368 0.511325 0.666578 O\n0.349949 0.002490 0.160679 O\n0.347599 0.002224 0.675795 O\n0.858072 0.483943 0.145003 O\n0.847024 0.481413 0.640509 O\n0.845748 0.979994 0.136204 O\n0.856313 0.982522 0.645717 O\n0.154212 0.005958 0.380108 O\n0.146759 0.007292 0.870744 O\n0.150748 0.512100 0.369589 O\n0.150941 0.511935 0.870096 O\n0.623809 0.026616 0.342475 O\n0.633621 0.026457 0.845142 O\n0.633071 0.527714 0.349336 O\n0.625269 0.521435 0.848449 O\n0.880010 0.013897 0.387446 O\n0.886063 0.015555 0.893599 O\n0.886414 0.516226 0.393882 O\n0.886325 0.518135 0.891385 O\n0.098795 0.475899 0.122128 O\n0.095858 0.471539 0.621799 O\n0.098380 0.971730 0.123695 O\n0.099981 0.968884 0.626484 O\n0.604998 0.499314 0.093863 O\n0.591117 0.496593 0.585019 O\n0.592646 0.994994 0.082398 O\n0.592055 0.996258 0.585887 O\n0.990821 0.377479 0.294985 O\n0.990738 0.375324 0.799027 O\n0.991837 0.874381 0.297673 O\n0.989692 0.874992 0.799944 O\n0.481159 0.377237 0.280418 O\n0.470659 0.372273 0.770650 O\n0.477398 0.872654 0.285596 O\n0.485133 0.872370 0.784640 O\n0.995858 0.127435 0.219743 O\n0.003071 0.125574 0.728328 O\n0.999785 0.627114 0.221426 O\n0.998332 0.627759 0.717883 O\n0.220006 0.131147 0.030194 O\n0.239192 0.128612 0.545159 O\n0.215556 0.633839 0.038413 O\n0.218308 0.632311 0.539759 O\n0.752678 0.123736 0.038953 O\n0.751310 0.125843 0.541351 O\n0.754540 0.626942 0.041464 O\n0.750654 0.625346 0.543769 O\n0.300532 0.379266 0.493451 O\n0.285969 0.377117 0.988243 O\n0.301410 0.874956 0.489315 O\n0.298278 0.876076 0.981076 O\n0.738076 0.376831 0.466443 O\n0.748051 0.375114 0.966510 O\n0.741369 0.874792 0.467344 O\n0.740379 0.875270 0.962240 O\n",
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr",
"density": 3.9452074727862834,
"density_atomic": 0.07584827469575092,
"volume": 1898.5270341036114,
"volume_molar": 7.93972016391477,
"formula_full": "Sr4 Ca28 Mn32 O80",
"formula_reduced": "SrCa7Mn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1115.02785611,
"energy_per_atom": -7.743249000763888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1006.69185611,
"band_gap": 0.0909999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0000674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.980000Z",
"spacegroup": 1
},
{
"id": "mp-1247590",
"created_at": "2022-09-04T14:40:37.474951Z",
"structure_string": "Sr4 Ca28 Mn32 O84\n1.0\n11.014219 -0.044711 -0.131589\n-0.059183 15.501537 -0.021457\n-0.128413 -0.013569 10.963002\nSr Ca Mn O\n4 28 32 84\ndirect\n0.003290 0.116795 0.503182 Sr\n0.506983 0.384793 0.986201 Sr\n0.237966 0.384542 0.247026 Sr\n0.230623 0.120721 0.242976 Sr\n0.999699 0.108711 0.003743 Ca\n0.008823 0.622005 0.509005 Ca\n0.016627 0.619738 0.992751 Ca\n0.541609 0.125485 0.477636 Ca\n0.544280 0.129325 0.983373 Ca\n0.530099 0.629891 0.511533 Ca\n0.533175 0.622217 0.974400 Ca\n0.501957 0.379890 0.513043 Ca\n0.515378 0.859587 0.984246 Ca\n0.492296 0.867154 0.508820 Ca\n0.967252 0.387603 0.003776 Ca\n0.958783 0.385840 0.499262 Ca\n0.957840 0.880387 0.000104 Ca\n0.968402 0.873300 0.512502 Ca\n0.233043 0.399501 0.769387 Ca\n0.228310 0.888876 0.271028 Ca\n0.218892 0.871953 0.739262 Ca\n0.762333 0.384035 0.254071 Ca\n0.740531 0.383488 0.754050 Ca\n0.762565 0.868833 0.256972 Ca\n0.739412 0.867438 0.749794 Ca\n0.226891 0.112688 0.749089 Ca\n0.238350 0.624783 0.259790 Ca\n0.267952 0.627729 0.741072 Ca\n0.778748 0.119303 0.249486 Ca\n0.784041 0.122848 0.753894 Ca\n0.781701 0.620909 0.252850 Ca\n0.772454 0.622861 0.758853 Ca\n0.991921 0.994365 0.253078 Mn\n0.993399 0.992646 0.754931 Mn\n0.003339 0.502408 0.250262 Mn\n0.996777 0.499925 0.752151 Mn\n0.507545 0.981868 0.229074 Mn\n0.508423 0.992045 0.735113 Mn\n0.509978 0.493919 0.244913 Mn\n0.495318 0.502408 0.747199 Mn\n0.241598 0.995117 0.012235 Mn\n0.243759 0.999699 0.517952 Mn\n0.253530 0.509879 0.007289 Mn\n0.238318 0.496482 0.511379 Mn\n0.742282 0.999887 0.994654 Mn\n0.744245 0.998418 0.495965 Mn\n0.752882 0.503549 0.000349 Mn\n0.744102 0.503505 0.503694 Mn\n0.265380 0.240927 0.952364 Mn\n0.268785 0.245846 0.472354 Mn\n0.259992 0.753542 0.975039 Mn\n0.248747 0.751051 0.498672 Mn\n0.759182 0.248638 0.003342 Mn\n0.751620 0.249562 0.505478 Mn\n0.754611 0.746485 0.000063 Mn\n0.752921 0.745955 0.505839 Mn\n0.988105 0.253160 0.259529 Mn\n0.997136 0.255525 0.762982 Mn\n0.997441 0.750099 0.263560 Mn\n0.996814 0.749182 0.748763 Mn\n0.522680 0.256570 0.258720 Mn\n0.516845 0.248276 0.748492 Mn\n0.520415 0.749206 0.262928 Mn\n0.502918 0.747773 0.747062 Mn\n0.098585 0.770603 0.606928 O\n0.585154 0.255018 0.100097 O\n0.585049 0.252310 0.590533 O\n0.597410 0.755695 0.108776 O\n0.602297 0.763043 0.602657 O\n0.403223 0.203830 0.354584 O\n0.404537 0.190613 0.850587 O\n0.406059 0.698878 0.362282 O\n0.410227 0.731346 0.898035 O\n0.896015 0.243281 0.413829 O\n0.912574 0.235921 0.922223 O\n0.893335 0.729517 0.407109 O\n0.898424 0.732026 0.901394 O\n0.144144 0.246974 0.336421 O\n0.170274 0.253752 0.793569 O\n0.160036 0.749688 0.335545 O\n0.144926 0.737023 0.847571 O\n0.655834 0.218840 0.350949 O\n0.659997 0.228187 0.853522 O\n0.658606 0.721250 0.354345 O\n0.649443 0.728640 0.854543 O\n0.355779 0.765920 0.644863 O\n0.848149 0.271370 0.153916 O\n0.853295 0.273534 0.651617 O\n0.866079 0.770251 0.140940 O\n0.851701 0.770246 0.647546 O\n0.362299 0.515543 0.162294 O\n0.349004 0.494510 0.646636 O\n0.350595 0.000990 0.161996 O\n0.348892 0.994689 0.669288 O\n0.861089 0.487083 0.142823 O\n0.853267 0.479515 0.643776 O\n0.844979 0.979488 0.139615 O\n0.848456 0.979922 0.643815 O\n0.146965 0.010315 0.370124 O\n0.148782 0.000381 0.863644 O\n0.148586 0.509868 0.357299 O\n0.145998 0.523851 0.859178 O\n0.628150 0.024240 0.339962 O\n0.632917 0.032057 0.842689 O\n0.625200 0.528438 0.365307 O\n0.640883 0.513473 0.856949 O\n0.391697 0.517812 0.897607 O\n0.881270 0.013783 0.386556 O\n0.886424 0.012298 0.894018 O\n0.888074 0.516594 0.389933 O\n0.891824 0.517255 0.895123 O\n0.109896 0.483900 0.105176 O\n0.095883 0.473875 0.614537 O\n0.096022 0.974471 0.118641 O\n0.097699 0.978225 0.620422 O\n0.616083 0.493992 0.109340 O\n0.599724 0.488753 0.609279 O\n0.586632 0.992218 0.076238 O\n0.588158 0.994599 0.579905 O\n0.996536 0.378628 0.279591 O\n0.005946 0.378552 0.796684 O\n0.995848 0.872001 0.293908 O\n0.997543 0.870847 0.791364 O\n0.478967 0.377375 0.290528 O\n0.484960 0.370825 0.758908 O\n0.475279 0.870094 0.291932 O\n0.518194 0.873222 0.778380 O\n0.489461 0.626653 0.719676 O\n0.995170 0.128716 0.217099 O\n0.002269 0.128609 0.732813 O\n0.006396 0.628413 0.217255 O\n0.986910 0.623883 0.716256 O\n0.223729 0.126379 0.016824 O\n0.245488 0.127861 0.538627 O\n0.228997 0.650415 0.051883 O\n0.230197 0.625037 0.523943 O\n0.750815 0.124131 0.036780 O\n0.751223 0.124356 0.538519 O\n0.747708 0.625750 0.036220 O\n0.745689 0.625343 0.546268 O\n0.285908 0.372648 0.483175 O\n0.277632 0.360812 0.998407 O\n0.282055 0.880915 0.474942 O\n0.291757 0.874029 0.992565 O\n0.736771 0.376260 0.467158 O\n0.751227 0.375221 0.970282 O\n0.744399 0.872795 0.465554 O\n0.740718 0.873780 0.964921 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.058966966251043,
"density_atomic": 0.0790809835905667,
"volume": 1871.4992312975533,
"volume_molar": 7.615156623720043,
"formula_full": "Sr4 Ca28 Mn32 O84",
"formula_reduced": "SrCa7Mn8O21",
"formula_anonymous": "AB7C8D21",
"energy": -1143.73988475,
"energy_per_atom": -7.727972194256758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1032.65588475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.601000Z",
"spacegroup": 1
}
]
}