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{
"count": 146323,
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{
"id": "mp-1099678",
"created_at": "2022-09-04T14:41:32.609741Z",
"structure_string": "Sr24 Ca8 Co24 Cu8 O80\n1.0\n0.025250 -0.007872 10.895994\n11.113458 0.020572 0.026670\n-5.540725 15.573648 -5.471699\nSr Ca Co Cu O\n24 8 24 8 80\ndirect\n0.309144 0.058898 0.611646 Sr\n0.306836 0.559083 0.612988 Sr\n0.808677 0.058246 0.610398 Sr\n0.806167 0.556667 0.613677 Sr\n0.191608 0.439447 0.387461 Sr\n0.195981 0.444064 0.891107 Sr\n0.196326 0.939029 0.388601 Sr\n0.694648 0.438697 0.388447 Sr\n0.696272 0.443865 0.890361 Sr\n0.697753 0.938157 0.387489 Sr\n0.697496 0.941194 0.890475 Sr\n0.055709 0.299038 0.110699 Sr\n0.059831 0.299107 0.612241 Sr\n0.058351 0.802243 0.614278 Sr\n0.558467 0.306277 0.611234 Sr\n0.553654 0.795889 0.110597 Sr\n0.555481 0.801199 0.610235 Sr\n0.446962 0.198810 0.385924 Sr\n0.446594 0.200255 0.891928 Sr\n0.442485 0.702381 0.385326 Sr\n0.444400 0.696539 0.891097 Sr\n0.945313 0.195774 0.386694 Sr\n0.946405 0.203184 0.891057 Sr\n0.944818 0.698500 0.386766 Sr\n0.303996 0.060911 0.105701 Ca\n0.302801 0.561669 0.104248 Ca\n0.805677 0.065210 0.105367 Ca\n0.799802 0.561642 0.106220 Ca\n0.201590 0.936059 0.895320 Ca\n0.060591 0.791586 0.106752 Ca\n0.551263 0.293826 0.106456 Ca\n0.957551 0.705771 0.894394 Ca\n0.005573 0.998752 0.998951 Co\n0.006465 0.000842 0.505220 Co\n0.003547 0.502947 0.001221 Co\n0.001609 0.499726 0.502685 Co\n0.504571 0.000314 0.000753 Co\n0.501752 0.000862 0.496245 Co\n0.504333 0.499855 0.002840 Co\n0.501241 0.500436 0.498884 Co\n0.253837 0.249608 0.999409 Co\n0.254360 0.252277 0.503580 Co\n0.255323 0.751945 0.004099 Co\n0.253670 0.752387 0.505763 Co\n0.755631 0.255453 0.007032 Co\n0.757350 0.251891 0.506344 Co\n0.755847 0.749555 0.001091 Co\n0.755408 0.751546 0.505746 Co\n0.104871 0.087618 0.243949 Co\n0.105760 0.595010 0.245170 Co\n0.608165 0.093861 0.244330 Co\n0.612299 0.093930 0.747424 Co\n0.604391 0.585751 0.242552 Co\n0.359031 0.406442 0.245504 Co\n0.855276 0.404975 0.248022 Co\n0.862111 0.903906 0.244643 Co\n0.113329 0.095011 0.755574 Cu\n0.110818 0.601662 0.750710 Cu\n0.618115 0.603875 0.753189 Cu\n0.366516 0.402444 0.754941 Cu\n0.353150 0.906600 0.247172 Cu\n0.365153 0.903301 0.754908 Cu\n0.867255 0.404499 0.753952 Cu\n0.864997 0.902977 0.752937 Cu\n0.123144 0.116482 0.495940 O\n0.123793 0.114369 0.992209 O\n0.117035 0.617513 0.493858 O\n0.121392 0.626378 0.993430 O\n0.627039 0.125455 0.495564 O\n0.627137 0.127102 0.997991 O\n0.616271 0.620637 0.494354 O\n0.623801 0.620813 0.994463 O\n0.133741 0.379817 0.010725 O\n0.129780 0.371720 0.503965 O\n0.137821 0.878488 0.012948 O\n0.131497 0.873485 0.505089 O\n0.633006 0.380527 0.015233 O\n0.630022 0.376034 0.504705 O\n0.644056 0.877171 0.012049 O\n0.630888 0.873442 0.501713 O\n0.374141 0.128716 0.495430 O\n0.370922 0.117431 0.993448 O\n0.364989 0.627943 0.491831 O\n0.372006 0.617836 0.995247 O\n0.876964 0.116009 0.492421 O\n0.871625 0.122062 0.992015 O\n0.868625 0.621848 0.494755 O\n0.876594 0.631982 0.996426 O\n0.387186 0.382889 0.017090 O\n0.379709 0.384262 0.502613 O\n0.380105 0.881475 0.008842 O\n0.384485 0.886220 0.506382 O\n0.878597 0.387727 0.011116 O\n0.878124 0.373479 0.502286 O\n0.892401 0.887910 0.011602 O\n0.885153 0.880476 0.504793 O\n0.089897 0.092361 0.138421 O\n0.078293 0.083050 0.640756 O\n0.085587 0.596747 0.137443 O\n0.067980 0.579803 0.631455 O\n0.581776 0.093164 0.136223 O\n0.577804 0.087375 0.636885 O\n0.581186 0.585162 0.133082 O\n0.573042 0.587142 0.637839 O\n0.438739 0.412569 0.356007 O\n0.441122 0.414985 0.871185 O\n0.440679 0.924742 0.367211 O\n0.447656 0.912458 0.870262 O\n0.933981 0.417112 0.361692 O\n0.939641 0.416676 0.868535 O\n0.941172 0.908694 0.353705 O\n0.948429 0.905999 0.867084 O\n0.333875 0.286322 0.141039 O\n0.327075 0.301995 0.639566 O\n0.324885 0.788598 0.135874 O\n0.323569 0.800461 0.637913 O\n0.839021 0.287436 0.145285 O\n0.831887 0.304489 0.638312 O\n0.838763 0.786633 0.140590 O\n0.823364 0.799979 0.636112 O\n0.183893 0.193796 0.353761 O\n0.191123 0.207756 0.867355 O\n0.182037 0.699206 0.354005 O\n0.186672 0.708792 0.864870 O\n0.681347 0.194311 0.352051 O\n0.684241 0.203142 0.852621 O\n0.683658 0.693273 0.350460 O\n0.699097 0.703160 0.867399 O\n0.436841 0.054689 0.239141 O\n0.450228 0.053460 0.751562 O\n0.426132 0.561879 0.238845 O\n0.454625 0.553992 0.753266 O\n0.927725 0.060937 0.238717 O\n0.941682 0.059905 0.752296 O\n0.926804 0.557371 0.239825 O\n0.949349 0.565630 0.759893 O\n0.186195 0.440670 0.247751 O\n0.201884 0.453294 0.751617 O\n0.176410 0.929634 0.241859 O\n0.198244 0.942890 0.761049 O\n0.675439 0.426008 0.241095 O\n0.700940 0.446016 0.750610 O\n0.689374 0.941187 0.246424 O\n0.692192 0.943876 0.750496 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.952066846541946,
"density_atomic": 0.07632786775594362,
"volume": 1886.59796524693,
"volume_molar": 7.889832294615696,
"formula_full": "Sr24 Ca8 Co24 Cu8 O80",
"formula_reduced": "Sr3CaCo3CuO10",
"formula_anonymous": "ABC3D3E10",
"energy": -952.503904,
"energy_per_atom": -6.614610444444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -858.231904,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.1763396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.170000Z",
"spacegroup": 1
},
{
"id": "mp-1076181",
"created_at": "2022-09-04T14:45:20.391663Z",
"structure_string": "Ba4 Sr28 Mn8 Fe24 O80\n1.0\n0.019883 0.015934 11.273754\n11.457934 -0.009571 0.020497\n-5.751924 16.002973 -5.624938\nBa Sr Mn Fe O\n4 28 8 24 80\ndirect\n0.309045 0.062029 0.116004 Ba\n0.307677 0.561073 0.113529 Ba\n0.808118 0.063052 0.114955 Ba\n0.055778 0.802610 0.113510 Ba\n0.307304 0.060318 0.608925 Sr\n0.306730 0.558849 0.607620 Sr\n0.805684 0.061206 0.608231 Sr\n0.805736 0.561221 0.108676 Sr\n0.807121 0.559153 0.607532 Sr\n0.197660 0.437842 0.391827 Sr\n0.199299 0.439676 0.890640 Sr\n0.197543 0.937597 0.393736 Sr\n0.198802 0.940187 0.890486 Sr\n0.696774 0.437056 0.391162 Sr\n0.697978 0.438141 0.889517 Sr\n0.699142 0.938920 0.391985 Sr\n0.697633 0.939291 0.891601 Sr\n0.055182 0.297499 0.107927 Sr\n0.057308 0.298515 0.608138 Sr\n0.056520 0.798546 0.607927 Sr\n0.554618 0.296938 0.107802 Sr\n0.558363 0.298481 0.609020 Sr\n0.558704 0.795951 0.108139 Sr\n0.556702 0.796290 0.607458 Sr\n0.447313 0.203114 0.393459 Sr\n0.448881 0.200871 0.889815 Sr\n0.448238 0.705889 0.395030 Sr\n0.448347 0.699733 0.890418 Sr\n0.948533 0.206300 0.393485 Sr\n0.946109 0.201973 0.889534 Sr\n0.947547 0.704569 0.392734 Sr\n0.948093 0.699488 0.890230 Sr\n0.111787 0.093610 0.748849 Mn\n0.111128 0.594697 0.748702 Mn\n0.610676 0.594946 0.748683 Mn\n0.361196 0.404696 0.749163 Mn\n0.367537 0.903874 0.254484 Mn\n0.360471 0.901352 0.748800 Mn\n0.861449 0.404306 0.748933 Mn\n0.859262 0.905787 0.748253 Mn\n0.998362 0.996900 0.991199 Fe\n0.003812 0.000376 0.501210 Fe\n0.999592 0.497002 0.995060 Fe\n0.003960 0.500917 0.501051 Fe\n0.499162 0.997029 0.993569 Fe\n0.503656 0.000940 0.499588 Fe\n0.501805 0.497731 0.995730 Fe\n0.503908 0.499407 0.500806 Fe\n0.250316 0.247147 0.994544 Fe\n0.253930 0.251088 0.500898 Fe\n0.250996 0.748442 0.994905 Fe\n0.254087 0.750818 0.501919 Fe\n0.752962 0.251020 0.998461 Fe\n0.754321 0.250842 0.500338 Fe\n0.748933 0.745527 0.993892 Fe\n0.754014 0.750783 0.500243 Fe\n0.114269 0.092967 0.255697 Fe\n0.105776 0.588640 0.251112 Fe\n0.615759 0.092870 0.253361 Fe\n0.610637 0.087546 0.749403 Fe\n0.613428 0.591817 0.252941 Fe\n0.360148 0.410739 0.252885 Fe\n0.858307 0.411967 0.250402 Fe\n0.859672 0.905119 0.253005 Fe\n0.123954 0.122483 0.492812 O\n0.121711 0.123180 0.991501 O\n0.123931 0.622128 0.492437 O\n0.122096 0.620831 0.989594 O\n0.624800 0.123220 0.492729 O\n0.621755 0.123592 0.990118 O\n0.623732 0.622174 0.492393 O\n0.623364 0.621514 0.992443 O\n0.126810 0.373650 0.002472 O\n0.131285 0.377902 0.507249 O\n0.125583 0.875073 0.998972 O\n0.131920 0.877205 0.507483 O\n0.630639 0.377702 0.005729 O\n0.631854 0.377546 0.507035 O\n0.626554 0.874189 0.003477 O\n0.631130 0.878267 0.507346 O\n0.375014 0.121774 0.495112 O\n0.373738 0.120248 0.990939 O\n0.373986 0.620343 0.492424 O\n0.374982 0.621175 0.992609 O\n0.874185 0.120489 0.492758 O\n0.873229 0.121353 0.990297 O\n0.873649 0.620166 0.492510 O\n0.870398 0.617390 0.990253 O\n0.381157 0.375984 0.002954 O\n0.381998 0.380754 0.508256 O\n0.380128 0.875841 0.001870 O\n0.382808 0.881439 0.509509 O\n0.879979 0.378817 0.005328 O\n0.882029 0.380670 0.507531 O\n0.875892 0.876254 0.999962 O\n0.881532 0.880354 0.508013 O\n0.077180 0.096186 0.145417 O\n0.075036 0.084844 0.634926 O\n0.072550 0.584615 0.139839 O\n0.074539 0.584877 0.635088 O\n0.577188 0.098206 0.143475 O\n0.584556 0.095608 0.641114 O\n0.582503 0.595778 0.143479 O\n0.574729 0.584912 0.635067 O\n0.440220 0.401276 0.360286 O\n0.439457 0.415939 0.863529 O\n0.441162 0.912335 0.366937 O\n0.438582 0.914855 0.863215 O\n0.941164 0.404759 0.358519 O\n0.938247 0.414801 0.862897 O\n0.939686 0.902085 0.361922 O\n0.936622 0.916495 0.861907 O\n0.332490 0.308457 0.140766 O\n0.324040 0.301139 0.635702 O\n0.327292 0.813425 0.138242 O\n0.323538 0.798956 0.634656 O\n0.830722 0.306144 0.138668 O\n0.825672 0.301395 0.635197 O\n0.823821 0.796628 0.141121 O\n0.823067 0.801046 0.635010 O\n0.194801 0.209394 0.362958 O\n0.189607 0.198419 0.863163 O\n0.191921 0.704115 0.358805 O\n0.190013 0.697365 0.862484 O\n0.698371 0.207253 0.361518 O\n0.691669 0.204091 0.858343 O\n0.695387 0.706938 0.361218 O\n0.686487 0.697147 0.863041 O\n0.456710 0.054258 0.261605 O\n0.442172 0.057842 0.749040 O\n0.447863 0.561813 0.260657 O\n0.442092 0.560904 0.748646 O\n0.949017 0.054252 0.259847 O\n0.940392 0.058778 0.748779 O\n0.935083 0.564001 0.252282 O\n0.942952 0.561230 0.749003 O\n0.187573 0.439093 0.250945 O\n0.192593 0.437763 0.749356 O\n0.198672 0.947449 0.259317 O\n0.190381 0.934953 0.748968 O\n0.687265 0.438075 0.250427 O\n0.693700 0.440378 0.749264 O\n0.689880 0.939702 0.250670 O\n0.683712 0.933043 0.749428 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mn-O-Sr",
"density": 4.868942442532914,
"density_atomic": 0.0696471155909867,
"volume": 2067.5658823498443,
"volume_molar": 8.646647759780809,
"formula_full": "Ba4 Sr28 Mn8 Fe24 O80",
"formula_reduced": "BaSr7Mn2(Fe3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1070.67412988,
"energy_per_atom": -7.435237013055556,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -948.22612988,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 151.6630153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.704000Z",
"spacegroup": 1
},
{
"id": "mp-1099945",
"created_at": "2022-09-04T14:42:57.835683Z",
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"structure_string": "Sn4 H64 C16 N12 O48\n1.0\n8.100369 0.000000 0.000000\n0.000000 11.574910 0.000000\n0.000000 0.000000 16.085713\nSn H C N O\n4 64 16 12 48\ndirect\n0.542580 0.038255 0.240773 Sn\n0.042580 0.461745 0.759227 Sn\n0.457420 0.538255 0.259227 Sn\n0.957420 0.961745 0.740773 Sn\n0.488307 0.077601 0.010709 H\n0.988307 0.422399 0.989291 H\n0.511693 0.577601 0.489291 H\n0.011693 0.922399 0.510709 H\n0.405884 0.107590 0.924802 H\n0.905884 0.392410 0.075198 H\n0.594116 0.607590 0.575198 H\n0.094116 0.892410 0.424802 H\n0.157959 0.960399 0.165796 H\n0.657959 0.539601 0.834204 H\n0.842041 0.460399 0.334204 H\n0.342041 0.039601 0.665796 H\n0.963281 0.964898 0.168000 H\n0.463281 0.535102 0.832000 H\n0.036719 0.464898 0.332000 H\n0.536719 0.035102 0.668000 H\n0.961559 0.096062 0.420960 H\n0.461559 0.403938 0.579040 H\n0.038441 0.596062 0.079040 H\n0.538441 0.903938 0.920960 H\n0.024785 0.233810 0.405001 H\n0.524785 0.266190 0.594999 H\n0.975215 0.733810 0.094999 H\n0.475215 0.766190 0.905001 H\n0.833746 0.207482 0.444609 H\n0.333746 0.292517 0.555391 H\n0.166254 0.707483 0.055391 H\n0.666254 0.792517 0.944609 H\n0.869053 0.176720 0.344943 H\n0.369053 0.323280 0.655057 H\n0.130947 0.676720 0.155057 H\n0.630947 0.823280 0.844943 H\n0.101248 0.285667 0.158811 H\n0.601248 0.214333 0.841189 H\n0.898752 0.785667 0.341189 H\n0.398752 0.714333 0.658811 H\n0.269661 0.204924 0.171808 H\n0.769661 0.295076 0.828192 H\n0.730339 0.704924 0.328192 H\n0.230339 0.795076 0.671808 H\n0.292495 0.346101 0.140379 H\n0.792495 0.153899 0.859621 H\n0.707505 0.846101 0.359621 H\n0.207505 0.653899 0.640379 H\n0.206704 0.248152 0.073023 H\n0.706704 0.251848 0.926977 H\n0.793296 0.748152 0.426977 H\n0.293296 0.751848 0.573023 H\n0.257647 0.022612 0.467869 H\n0.757647 0.477388 0.532131 H\n0.742353 0.522612 0.032131 H\n0.242353 0.977388 0.967869 H\n0.424838 0.051772 0.525127 H\n0.924838 0.448228 0.474873 H\n0.575162 0.551772 0.974873 H\n0.075162 0.948228 0.025127 H\n0.450785 0.021866 0.419734 H\n0.950785 0.478134 0.580266 H\n0.549215 0.521866 0.080266 H\n0.049215 0.978134 0.919734 H\n0.358281 0.147619 0.451734 H\n0.858281 0.352381 0.548266 H\n0.641719 0.647619 0.048266 H\n0.141719 0.852381 0.951734 H\n0.775776 0.228653 0.188226 C\n0.275776 0.271347 0.811774 C\n0.224224 0.728653 0.311774 C\n0.724224 0.771347 0.688226 C\n0.676226 0.205826 0.107463 C\n0.176226 0.294174 0.892537 C\n0.323774 0.705826 0.392537 C\n0.823774 0.794174 0.607463 C\n0.482559 0.847004 0.122175 C\n0.982559 0.652996 0.877825 C\n0.517441 0.347004 0.377825 C\n0.017441 0.152996 0.622175 C\n0.673808 0.855370 0.128627 C\n0.173808 0.644630 0.871373 C\n0.326192 0.355370 0.371373 C\n0.826192 0.144630 0.628627 C\n0.923014 0.178706 0.403701 N\n0.423014 0.321294 0.596299 N\n0.076986 0.678706 0.096299 N\n0.576986 0.821294 0.903701 N\n0.218062 0.271133 0.135033 N\n0.718062 0.228867 0.864967 N\n0.781938 0.771133 0.364967 N\n0.281938 0.728867 0.635033 N\n0.373460 0.061250 0.466205 N\n0.873460 0.438750 0.533795 N\n0.626540 0.561250 0.033795 N\n0.126540 0.938750 0.966205 N\n0.571026 0.963693 0.350218 O\n0.071026 0.536307 0.649782 O\n0.428974 0.463693 0.149782 O\n0.928974 0.036307 0.850218 O\n0.738099 0.165222 0.252331 O\n0.238099 0.334778 0.747669 O\n0.261901 0.665222 0.247669 O\n0.761901 0.834778 0.752331 O\n0.566028 0.124825 0.112663 O\n0.066028 0.375175 0.887337 O\n0.433972 0.624825 0.387337 O\n0.933972 0.875175 0.612663 O\n0.885544 0.303291 0.188152 O\n0.385544 0.196709 0.811848 O\n0.114456 0.803291 0.311848 O\n0.614456 0.696709 0.688152 O\n0.710038 0.263970 0.044924 O\n0.210038 0.236030 0.955076 O\n0.289962 0.763970 0.455076 O\n0.789962 0.736030 0.544924 O\n0.348170 0.141990 0.260386 O\n0.848170 0.358010 0.739614 O\n0.651830 0.641990 0.239614 O\n0.151830 0.858010 0.760386 O\n0.399931 0.914771 0.172043 O\n0.899931 0.585229 0.827957 O\n0.600069 0.414771 0.327957 O\n0.100069 0.085229 0.672043 O\n0.731078 0.928358 0.182505 O\n0.231078 0.571642 0.817495 O\n0.268922 0.428358 0.317495 O\n0.768922 0.071642 0.682505 O\n0.420925 0.779929 0.071608 O\n0.920925 0.720071 0.928392 O\n0.579075 0.279929 0.428392 O\n0.079075 0.220071 0.571608 O\n0.759124 0.794140 0.081873 O\n0.259124 0.705860 0.918127 O\n0.240876 0.294140 0.418127 O\n0.740876 0.205860 0.581873 O\n0.451398 0.042916 0.957542 O\n0.951398 0.457084 0.042458 O\n0.548602 0.542916 0.542458 O\n0.048602 0.957084 0.457542 O\n0.060651 0.990013 0.136506 O\n0.560651 0.509987 0.863494 O\n0.939349 0.490013 0.363494 O\n0.439349 0.009987 0.636506 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Sn",
"density": 1.8359915553278563,
"density_atomic": 0.09547721676092456,
"volume": 1508.213214473739,
"volume_molar": 6.307411301147865,
"formula_full": "Sn4 H64 C16 N12 O48",
"formula_reduced": "SnH16C4(NO4)3",
"formula_anonymous": "AB3C4D12E16",
"energy": -876.01330151,
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"formation_energy": null,
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"energy_uncorrected": -838.70530151,
"band_gap": 0.2623999999999999,
"is_gap_direct": true,
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"total_magnetization": 3.9390624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.737000Z",
"spacegroup": 19
},
{
"id": "mp-1076170",
"created_at": "2022-09-04T14:42:24.892754Z",
"structure_string": "Sr24 Ca8 Ti24 Mn8 O80\n1.0\n-0.007109 -0.021856 11.170254\n11.408466 0.004924 -0.007221\n-5.694062 15.820300 -5.611959\nSr Ca Ti Mn O\n24 8 24 8 80\ndirect\n0.303576 0.060382 0.609168 Sr\n0.308911 0.561982 0.611665 Sr\n0.810894 0.062838 0.611322 Sr\n0.809011 0.561426 0.613807 Sr\n0.198297 0.435896 0.387694 Sr\n0.196830 0.439856 0.889537 Sr\n0.197611 0.934563 0.387395 Sr\n0.697732 0.434928 0.388705 Sr\n0.697048 0.439377 0.889986 Sr\n0.696809 0.935008 0.387815 Sr\n0.700693 0.936304 0.893986 Sr\n0.061410 0.297166 0.111616 Sr\n0.059413 0.298655 0.611944 Sr\n0.059115 0.802584 0.613190 Sr\n0.557797 0.300139 0.611662 Sr\n0.556687 0.794050 0.110913 Sr\n0.556415 0.793912 0.608454 Sr\n0.447074 0.200691 0.387657 Sr\n0.446883 0.201754 0.892346 Sr\n0.446791 0.702154 0.388250 Sr\n0.446241 0.701122 0.891306 Sr\n0.945927 0.203294 0.388167 Sr\n0.948561 0.202054 0.891458 Sr\n0.945211 0.702364 0.387212 Sr\n0.305579 0.063986 0.104001 Ca\n0.303820 0.566437 0.102395 Ca\n0.802969 0.064928 0.105375 Ca\n0.804885 0.568042 0.104876 Ca\n0.196009 0.934323 0.892878 Ca\n0.060213 0.787795 0.104441 Ca\n0.558877 0.287493 0.105782 Ca\n0.947608 0.706468 0.891870 Ca\n0.007231 0.997954 0.001641 Ti\n0.003933 0.000306 0.498545 Ti\n0.004667 0.499758 0.998735 Ti\n0.005783 0.504182 0.503267 Ti\n0.505178 0.999335 0.000291 Ti\n0.502225 0.997451 0.494817 Ti\n0.506041 0.497754 0.001695 Ti\n0.505357 0.500874 0.500891 Ti\n0.256674 0.251249 0.000389 Ti\n0.255112 0.248706 0.501536 Ti\n0.254369 0.753440 0.001917 Ti\n0.253795 0.748663 0.500041 Ti\n0.759141 0.254202 0.007327 Ti\n0.755727 0.250504 0.502775 Ti\n0.759191 0.752248 0.002311 Ti\n0.754876 0.749445 0.501793 Ti\n0.101760 0.087570 0.244302 Ti\n0.107186 0.597647 0.246119 Ti\n0.604281 0.098218 0.246477 Ti\n0.607652 0.088597 0.751470 Ti\n0.603453 0.587639 0.245394 Ti\n0.368287 0.406814 0.246138 Ti\n0.855964 0.403343 0.245985 Ti\n0.860046 0.899076 0.246773 Ti\n0.109830 0.095072 0.753229 Mn\n0.109212 0.601253 0.753854 Mn\n0.614161 0.596394 0.752270 Mn\n0.361169 0.407120 0.751750 Mn\n0.357779 0.900250 0.244967 Mn\n0.357174 0.897574 0.752838 Mn\n0.862196 0.409741 0.752987 Mn\n0.867594 0.901900 0.752536 Mn\n0.124280 0.120681 0.489221 O\n0.129647 0.119669 0.994236 O\n0.122446 0.619572 0.488638 O\n0.123605 0.625682 0.992366 O\n0.625326 0.121669 0.493273 O\n0.627200 0.123754 0.995944 O\n0.622422 0.619306 0.488757 O\n0.629962 0.622973 0.997108 O\n0.140923 0.384574 0.016855 O\n0.129591 0.375745 0.502008 O\n0.139631 0.883084 0.018429 O\n0.129654 0.875545 0.502993 O\n0.637801 0.380453 0.015640 O\n0.630954 0.374692 0.503539 O\n0.640584 0.883365 0.015122 O\n0.631875 0.876701 0.506785 O\n0.373881 0.118735 0.490420 O\n0.378299 0.121521 0.997095 O\n0.373942 0.619340 0.489603 O\n0.375598 0.617930 0.994068 O\n0.873216 0.119045 0.489027 O\n0.876738 0.119384 0.995298 O\n0.873853 0.618742 0.489143 O\n0.881248 0.623968 0.997835 O\n0.390580 0.381702 0.018453 O\n0.379824 0.376456 0.501502 O\n0.386557 0.888103 0.016411 O\n0.381669 0.878493 0.505644 O\n0.885396 0.386057 0.014172 O\n0.880589 0.377549 0.502569 O\n0.891021 0.884720 0.018824 O\n0.879003 0.875898 0.502592 O\n0.081642 0.094572 0.136975 O\n0.075841 0.081789 0.628195 O\n0.082735 0.598659 0.135800 O\n0.071135 0.584133 0.626264 O\n0.585599 0.096959 0.135815 O\n0.582862 0.094294 0.643798 O\n0.577430 0.587115 0.134480 O\n0.574415 0.583172 0.626315 O\n0.438047 0.411908 0.359853 O\n0.448650 0.412495 0.876425 O\n0.442860 0.914284 0.367773 O\n0.451970 0.915809 0.876504 O\n0.934221 0.415793 0.360469 O\n0.949383 0.413990 0.876875 O\n0.939009 0.918375 0.363931 O\n0.950396 0.905783 0.875847 O\n0.328575 0.285461 0.137985 O\n0.323447 0.292320 0.626474 O\n0.325422 0.780042 0.128448 O\n0.322090 0.793861 0.628569 O\n0.824993 0.286977 0.134838 O\n0.827031 0.296484 0.627237 O\n0.827266 0.787648 0.134849 O\n0.822677 0.790657 0.628057 O\n0.184191 0.194882 0.357267 O\n0.200388 0.212906 0.877517 O\n0.184552 0.698891 0.362441 O\n0.200696 0.720626 0.877750 O\n0.684438 0.197477 0.362638 O\n0.690799 0.202982 0.859801 O\n0.680605 0.692335 0.360929 O\n0.708138 0.710544 0.877734 O\n0.434546 0.067648 0.239667 O\n0.443522 0.066605 0.751337 O\n0.426816 0.565551 0.239291 O\n0.429997 0.575443 0.752418 O\n0.932914 0.055237 0.240494 O\n0.925609 0.072189 0.752326 O\n0.936413 0.548013 0.238906 O\n0.926918 0.584988 0.759898 O\n0.199692 0.455534 0.248278 O\n0.177230 0.432392 0.751387 O\n0.169906 0.937203 0.240767 O\n0.178409 0.928200 0.760621 O\n0.684056 0.434540 0.240420 O\n0.677847 0.427529 0.751106 O\n0.692900 0.953588 0.247834 O\n0.674467 0.940761 0.751893 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.360931493777163,
"density_atomic": 0.07146474258260813,
"volume": 2014.9796220639332,
"volume_molar": 8.426729800417089,
"formula_full": "Sr24 Ca8 Ti24 Mn8 O80",
"formula_reduced": "Sr3CaTi3MnO10",
"formula_anonymous": "ABC3D3E10",
"energy": -1172.62264068,
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"updated_at": "2021-11-28T01:35:49.132000Z",
"spacegroup": 1
},
{
"id": "mp-1076444",
"created_at": "2022-09-04T14:40:33.952208Z",
"structure_string": "Sr16 Ca16 Mn8 Fe24 O80\n1.0\n0.018247 -0.008336 11.060610\n11.326380 -0.000759 0.018752\n-5.673370 15.511794 -5.551312\nSr Ca Mn Fe O\n16 16 8 24 80\ndirect\n0.307394 0.559993 0.610041 Sr\n0.806418 0.060307 0.608754 Sr\n0.809272 0.559657 0.609963 Sr\n0.193227 0.432766 0.385636 Sr\n0.199618 0.441501 0.893433 Sr\n0.693495 0.433310 0.385558 Sr\n0.695709 0.934419 0.386174 Sr\n0.701331 0.937904 0.894867 Sr\n0.059243 0.297847 0.609291 Sr\n0.058271 0.800554 0.609124 Sr\n0.559024 0.300168 0.610663 Sr\n0.556837 0.796099 0.607874 Sr\n0.442942 0.198805 0.385092 Sr\n0.449067 0.201908 0.890937 Sr\n0.944746 0.201589 0.385939 Sr\n0.948365 0.203131 0.892513 Sr\n0.302713 0.066281 0.107647 Ca\n0.304228 0.060101 0.603534 Ca\n0.300607 0.568646 0.106991 Ca\n0.801867 0.068714 0.106996 Ca\n0.802439 0.567604 0.107713 Ca\n0.197932 0.930981 0.391065 Ca\n0.203191 0.938797 0.898880 Ca\n0.702840 0.439271 0.897472 Ca\n0.053077 0.287858 0.107428 Ca\n0.053826 0.789554 0.107109 Ca\n0.550093 0.288515 0.105585 Ca\n0.552828 0.789596 0.104292 Ca\n0.443030 0.709811 0.392008 Ca\n0.450472 0.708353 0.897182 Ca\n0.944799 0.710056 0.390817 Ca\n0.951872 0.708850 0.898605 Ca\n0.118175 0.094423 0.753443 Mn\n0.114348 0.603878 0.753800 Mn\n0.613054 0.598585 0.755358 Mn\n0.366638 0.405237 0.753510 Mn\n0.352463 0.896660 0.246766 Mn\n0.359851 0.898427 0.752098 Mn\n0.862009 0.410303 0.756002 Mn\n0.865246 0.900911 0.752010 Mn\n0.007961 0.001306 0.004608 Fe\n0.004724 0.998865 0.497892 Fe\n0.006580 0.502646 0.005096 Fe\n0.001352 0.499871 0.496817 Fe\n0.506870 0.001584 0.004125 Fe\n0.502071 0.000510 0.498377 Fe\n0.507060 0.502305 0.004150 Fe\n0.500905 0.498064 0.496229 Fe\n0.256903 0.252758 0.005016 Fe\n0.252744 0.247644 0.498228 Fe\n0.255844 0.753212 0.002801 Fe\n0.251750 0.748619 0.496976 Fe\n0.758541 0.255897 0.007463 Fe\n0.752567 0.249703 0.498334 Fe\n0.757704 0.750647 0.003785 Fe\n0.751147 0.746764 0.495283 Fe\n0.103648 0.080065 0.245811 Fe\n0.102939 0.594108 0.246881 Fe\n0.604428 0.084084 0.243532 Fe\n0.606900 0.091370 0.750123 Fe\n0.601145 0.590022 0.245406 Fe\n0.351725 0.413134 0.245589 Fe\n0.852160 0.412931 0.245921 Fe\n0.856115 0.902310 0.244024 Fe\n0.125209 0.116165 0.487951 O\n0.128703 0.121296 0.994303 O\n0.118087 0.622262 0.484671 O\n0.123321 0.625405 0.991860 O\n0.623105 0.121750 0.489847 O\n0.627537 0.125825 0.994525 O\n0.618760 0.621652 0.486494 O\n0.625599 0.621992 0.990798 O\n0.138904 0.383839 0.020619 O\n0.130362 0.376045 0.504975 O\n0.136597 0.881310 0.013932 O\n0.133017 0.877316 0.502326 O\n0.639247 0.384382 0.018031 O\n0.630013 0.376787 0.503727 O\n0.637012 0.879725 0.016869 O\n0.626929 0.873420 0.501027 O\n0.370303 0.115833 0.490732 O\n0.374511 0.117684 0.992974 O\n0.373118 0.620834 0.486888 O\n0.378959 0.624360 0.994482 O\n0.874802 0.118970 0.491438 O\n0.877691 0.122107 0.995389 O\n0.872610 0.619930 0.487191 O\n0.875191 0.618294 0.990505 O\n0.388399 0.387740 0.019379 O\n0.379481 0.378126 0.504151 O\n0.387654 0.885608 0.016004 O\n0.381199 0.882743 0.508563 O\n0.886777 0.387944 0.018560 O\n0.879783 0.378438 0.503724 O\n0.889630 0.884098 0.017715 O\n0.881711 0.876382 0.502323 O\n0.095439 0.103500 0.142266 O\n0.084625 0.080309 0.634889 O\n0.089158 0.609061 0.140578 O\n0.070969 0.586369 0.634654 O\n0.592467 0.107312 0.139934 O\n0.586311 0.094133 0.638705 O\n0.588281 0.610367 0.140802 O\n0.573614 0.582670 0.636660 O\n0.435625 0.403255 0.355403 O\n0.445912 0.411215 0.869337 O\n0.434449 0.909954 0.362384 O\n0.447525 0.907430 0.867801 O\n0.936097 0.403638 0.355614 O\n0.945321 0.410451 0.869091 O\n0.941702 0.898512 0.355795 O\n0.945458 0.906434 0.867991 O\n0.343588 0.285015 0.142698 O\n0.326517 0.294887 0.635708 O\n0.325836 0.787313 0.135331 O\n0.318449 0.795166 0.634507 O\n0.844033 0.286610 0.142112 O\n0.826098 0.307085 0.637796 O\n0.841315 0.779455 0.138304 O\n0.822268 0.799552 0.633593 O\n0.187563 0.199058 0.356033 O\n0.194000 0.209315 0.869201 O\n0.198403 0.709426 0.356755 O\n0.201662 0.712995 0.868678 O\n0.688319 0.197605 0.355915 O\n0.690383 0.215496 0.860493 O\n0.695361 0.700865 0.356175 O\n0.700750 0.707380 0.868538 O\n0.431308 0.047839 0.239594 O\n0.431666 0.058992 0.743207 O\n0.424597 0.572019 0.247644 O\n0.440597 0.576193 0.759857 O\n0.924792 0.056086 0.238810 O\n0.941741 0.057207 0.751114 O\n0.927095 0.570441 0.248296 O\n0.941311 0.574584 0.761348 O\n0.173555 0.434474 0.239641 O\n0.192422 0.443841 0.751954 O\n0.171221 0.922546 0.247753 O\n0.190633 0.930875 0.760924 O\n0.672529 0.431190 0.238089 O\n0.688541 0.438413 0.760111 O\n0.678571 0.927499 0.238687 O\n0.683361 0.937913 0.752622 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.361773022270889,
"density_atomic": 0.07412403081331341,
"volume": 1942.6898189424444,
"volume_molar": 8.124410793534942,
"formula_full": "Sr16 Ca16 Mn8 Fe24 O80",
"formula_reduced": "Sr2Ca2MnFe3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1078.94278885,
"energy_per_atom": -7.492658255902778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -956.49478885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 151.7143713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.590000Z",
"spacegroup": 1
},
{
"id": "mp-1076449",
"created_at": "2022-09-04T14:42:28.186195Z",
"structure_string": "Sr4 Ca28 Mn28 Fe4 O80\n1.0\n-0.010196 0.009284 10.906237\n11.136304 0.006036 -0.010406\n-5.554566 15.361377 -5.434996\nSr Ca Mn Fe O\n4 28 28 4 80\ndirect\n0.307714 0.561267 0.610005 Sr\n0.057673 0.299015 0.610906 Sr\n0.559689 0.299419 0.611280 Sr\n0.447353 0.199934 0.888469 Sr\n0.305886 0.063875 0.108679 Ca\n0.304696 0.059243 0.604391 Ca\n0.306321 0.564523 0.108738 Ca\n0.805532 0.062563 0.107554 Ca\n0.805086 0.061218 0.606448 Ca\n0.807296 0.563927 0.108906 Ca\n0.807257 0.563456 0.606522 Ca\n0.197793 0.436435 0.391755 Ca\n0.198195 0.437987 0.894468 Ca\n0.198752 0.935815 0.391239 Ca\n0.197401 0.937192 0.892808 Ca\n0.699552 0.436573 0.392515 Ca\n0.700112 0.438177 0.894981 Ca\n0.698965 0.936291 0.392103 Ca\n0.699737 0.936973 0.893278 Ca\n0.057048 0.294163 0.108361 Ca\n0.056256 0.793475 0.108040 Ca\n0.055838 0.795786 0.606874 Ca\n0.557465 0.295521 0.109363 Ca\n0.556141 0.794119 0.108408 Ca\n0.556431 0.795758 0.606674 Ca\n0.448843 0.204874 0.391770 Ca\n0.448929 0.706097 0.392373 Ca\n0.449156 0.707186 0.894355 Ca\n0.948254 0.205419 0.391711 Ca\n0.949823 0.205996 0.891640 Ca\n0.948936 0.705447 0.392059 Ca\n0.948044 0.706041 0.892788 Ca\n0.004865 0.998648 0.498808 Mn\n0.003771 0.500188 0.497837 Mn\n0.505811 0.998473 0.498555 Mn\n0.506364 0.501243 0.001392 Mn\n0.505034 0.499537 0.497664 Mn\n0.255745 0.251078 0.000969 Mn\n0.253674 0.247180 0.496876 Mn\n0.255829 0.750742 0.000497 Mn\n0.254747 0.750070 0.497920 Mn\n0.756988 0.250478 0.000698 Mn\n0.754499 0.248843 0.498289 Mn\n0.755544 0.749954 0.499250 Mn\n0.110335 0.096018 0.249240 Mn\n0.107727 0.093198 0.749132 Mn\n0.112118 0.596516 0.250157 Mn\n0.109474 0.601474 0.752082 Mn\n0.610991 0.097152 0.250408 Mn\n0.614182 0.092593 0.748849 Mn\n0.611399 0.596709 0.250924 Mn\n0.616446 0.602104 0.752381 Mn\n0.359928 0.405011 0.250611 Mn\n0.363404 0.405288 0.752688 Mn\n0.360801 0.903034 0.249912 Mn\n0.360476 0.901427 0.748267 Mn\n0.859626 0.403915 0.249437 Mn\n0.864415 0.402872 0.751433 Mn\n0.860854 0.902951 0.250705 Mn\n0.860698 0.901232 0.749286 Mn\n0.005712 0.000223 0.000014 Fe\n0.006539 0.499869 0.000516 Fe\n0.505718 0.000779 0.001698 Fe\n0.755995 0.750208 0.001333 Fe\n0.122485 0.116903 0.485161 O\n0.124535 0.122460 0.988310 O\n0.120973 0.621544 0.485524 O\n0.125451 0.622682 0.987227 O\n0.622287 0.117493 0.484540 O\n0.629232 0.121064 0.990629 O\n0.623429 0.620958 0.487611 O\n0.622516 0.618996 0.989508 O\n0.139054 0.378675 0.014286 O\n0.130463 0.376163 0.504649 O\n0.136897 0.879985 0.012894 O\n0.134789 0.878968 0.510505 O\n0.640263 0.379970 0.014979 O\n0.636097 0.380603 0.508482 O\n0.634184 0.879134 0.013213 O\n0.635919 0.878240 0.511516 O\n0.371440 0.114542 0.486048 O\n0.370822 0.119001 0.991095 O\n0.373392 0.619164 0.486169 O\n0.372161 0.621196 0.988142 O\n0.871666 0.114870 0.485750 O\n0.873707 0.118838 0.987294 O\n0.872742 0.618397 0.486826 O\n0.872458 0.615908 0.986830 O\n0.385882 0.385490 0.014975 O\n0.382442 0.378701 0.504925 O\n0.384238 0.881311 0.013513 O\n0.385801 0.881505 0.511197 O\n0.885818 0.379597 0.013226 O\n0.880881 0.383299 0.508856 O\n0.886390 0.883572 0.013408 O\n0.885243 0.881278 0.512182 O\n0.081180 0.095106 0.134068 O\n0.076780 0.083460 0.630163 O\n0.081268 0.595140 0.131731 O\n0.073591 0.591007 0.632073 O\n0.579977 0.096121 0.133856 O\n0.580687 0.084928 0.629875 O\n0.578746 0.594966 0.133184 O\n0.577352 0.590018 0.632919 O\n0.446555 0.407650 0.366203 O\n0.449170 0.411984 0.869410 O\n0.446217 0.905292 0.367160 O\n0.446254 0.909757 0.866781 O\n0.943762 0.406716 0.365253 O\n0.953186 0.403386 0.868881 O\n0.944790 0.906247 0.367586 O\n0.947562 0.905878 0.866326 O\n0.329316 0.290551 0.135620 O\n0.322464 0.292785 0.632803 O\n0.328555 0.788473 0.131728 O\n0.325754 0.793575 0.630128 O\n0.829777 0.288927 0.132686 O\n0.821463 0.287294 0.630143 O\n0.830831 0.788368 0.135176 O\n0.827047 0.788805 0.631144 O\n0.194372 0.207655 0.364745 O\n0.191450 0.210893 0.865922 O\n0.197091 0.713398 0.369162 O\n0.197128 0.715701 0.869849 O\n0.696280 0.210724 0.367751 O\n0.695592 0.211979 0.867933 O\n0.697033 0.712414 0.369317 O\n0.697802 0.713761 0.866970 O\n0.425429 0.073263 0.250211 O\n0.425228 0.064514 0.741916 O\n0.425014 0.573475 0.250506 O\n0.436101 0.575497 0.757135 O\n0.926534 0.073755 0.249800 O\n0.922240 0.073032 0.749012 O\n0.924566 0.572233 0.250331 O\n0.925750 0.575827 0.749874 O\n0.176582 0.423205 0.250186 O\n0.184207 0.436699 0.757793 O\n0.173850 0.926835 0.249650 O\n0.175429 0.924429 0.750700 O\n0.674638 0.424719 0.250313 O\n0.683502 0.439076 0.758904 O\n0.677107 0.925839 0.250054 O\n0.677251 0.921359 0.750308 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.015817269708174,
"density_atomic": 0.07714373247659494,
"volume": 1866.6454859918654,
"volume_molar": 7.8063901844872365,
"formula_full": "Sr4 Ca28 Mn28 Fe4 O80",
"formula_reduced": "SrCa7Mn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1113.79136864,
"energy_per_atom": -7.734662282222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1003.10336864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.6798554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.538000Z",
"spacegroup": 1
},
{
"id": "mp-1183029",
"created_at": "2022-09-04T14:47:29.718424Z",
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{
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{
"id": "mp-1099742",
"created_at": "2022-09-04T14:41:29.974491Z",
"structure_string": "Ba8 Sr24 Co12 Cu20 O80\n1.0\n0.038929 0.007000 11.140569\n11.110069 0.003471 0.036851\n-5.567669 16.107334 -5.580260\nBa Sr Co Cu O\n8 24 12 20 80\ndirect\n0.308580 0.057314 0.118741 Ba\n0.306780 0.557422 0.118009 Ba\n0.808354 0.060974 0.120124 Ba\n0.807785 0.555713 0.120315 Ba\n0.186525 0.943139 0.876483 Ba\n0.060322 0.811140 0.119016 Ba\n0.556233 0.310638 0.119333 Ba\n0.933897 0.687267 0.875379 Ba\n0.300211 0.057681 0.611916 Sr\n0.306308 0.554971 0.609632 Sr\n0.805188 0.056248 0.610200 Sr\n0.804126 0.556224 0.609228 Sr\n0.192661 0.444937 0.389908 Sr\n0.188204 0.439055 0.884975 Sr\n0.190055 0.947723 0.390333 Sr\n0.696769 0.440236 0.389539 Sr\n0.694851 0.439746 0.885209 Sr\n0.695403 0.948086 0.389486 Sr\n0.690283 0.941076 0.884415 Sr\n0.056812 0.312702 0.111055 Sr\n0.056106 0.308310 0.609750 Sr\n0.052171 0.806798 0.609197 Sr\n0.560915 0.303091 0.613010 Sr\n0.555612 0.805008 0.112869 Sr\n0.553754 0.798637 0.611129 Sr\n0.443389 0.191811 0.391414 Sr\n0.438428 0.189878 0.884470 Sr\n0.441652 0.693785 0.390970 Sr\n0.445522 0.693601 0.883599 Sr\n0.951669 0.199036 0.393370 Sr\n0.944547 0.198512 0.885709 Sr\n0.944354 0.702522 0.392597 Sr\n0.991288 0.001853 0.992437 Co\n0.994084 0.495519 0.990302 Co\n0.492879 0.996417 0.991943 Co\n0.499465 0.999386 0.501526 Co\n0.491947 0.491751 0.985411 Co\n0.497784 0.494695 0.496864 Co\n0.241768 0.740343 0.985935 Co\n0.249625 0.752236 0.501504 Co\n0.744460 0.246007 0.987235 Co\n0.753075 0.251486 0.501771 Co\n0.745068 0.746029 0.995337 Co\n0.749501 0.750847 0.497235 Co\n0.000477 0.004281 0.502060 Cu\n0.002020 0.502235 0.501035 Cu\n0.244755 0.248277 0.993049 Cu\n0.253388 0.251021 0.501998 Cu\n0.120813 0.110761 0.255697 Cu\n0.111481 0.103609 0.744386 Cu\n0.120514 0.604672 0.255472 Cu\n0.117722 0.592214 0.745014 Cu\n0.620348 0.101314 0.254008 Cu\n0.612557 0.098633 0.746813 Cu\n0.619839 0.612422 0.259174 Cu\n0.611156 0.598662 0.748543 Cu\n0.366243 0.397449 0.256143 Cu\n0.366058 0.397776 0.747896 Cu\n0.375928 0.899254 0.258767 Cu\n0.367402 0.897011 0.745754 Cu\n0.874535 0.403274 0.258763 Cu\n0.863684 0.392947 0.745272 Cu\n0.865246 0.898631 0.253028 Cu\n0.857844 0.905145 0.747016 Cu\n0.123757 0.126275 0.497917 O\n0.107721 0.119634 0.996347 O\n0.127506 0.633085 0.495707 O\n0.115485 0.618332 0.992440 O\n0.622192 0.119272 0.495157 O\n0.611416 0.108730 0.991389 O\n0.614380 0.612184 0.496021 O\n0.611681 0.612535 0.993680 O\n0.120465 0.373037 0.997842 O\n0.131331 0.378793 0.505214 O\n0.134058 0.864249 0.996660 O\n0.126984 0.878888 0.506453 O\n0.627389 0.360501 0.996442 O\n0.631513 0.367364 0.503467 O\n0.629966 0.862506 0.999392 O\n0.622935 0.872231 0.506231 O\n0.378410 0.115130 0.498266 O\n0.367798 0.122981 0.992597 O\n0.371647 0.618013 0.495414 O\n0.364964 0.631328 0.992674 O\n0.867107 0.131461 0.496479 O\n0.860866 0.131775 0.994329 O\n0.865199 0.629623 0.497914 O\n0.861551 0.628234 0.993485 O\n0.380665 0.383841 0.996315 O\n0.388728 0.380596 0.506333 O\n0.386682 0.878780 0.997029 O\n0.372046 0.871529 0.506380 O\n0.875186 0.379186 0.996832 O\n0.876595 0.381414 0.506729 O\n0.879587 0.886305 0.999017 O\n0.873790 0.883105 0.505601 O\n0.071934 0.093616 0.143701 O\n0.066200 0.089709 0.633656 O\n0.070531 0.578879 0.143376 O\n0.079735 0.588683 0.635946 O\n0.570638 0.075802 0.140902 O\n0.576824 0.083001 0.636190 O\n0.574573 0.594541 0.149022 O\n0.578457 0.582302 0.638922 O\n0.438128 0.407558 0.366594 O\n0.441563 0.412570 0.860521 O\n0.440485 0.910470 0.369330 O\n0.437627 0.912255 0.857794 O\n0.941317 0.415934 0.369393 O\n0.934844 0.415606 0.857661 O\n0.934066 0.914020 0.363910 O\n0.925386 0.928791 0.861492 O\n0.318422 0.313047 0.143972 O\n0.326190 0.304929 0.636623 O\n0.336127 0.813688 0.147941 O\n0.329185 0.797822 0.636397 O\n0.833783 0.314893 0.148019 O\n0.815669 0.296561 0.634503 O\n0.818764 0.809053 0.139396 O\n0.822699 0.803048 0.637813 O\n0.190346 0.202252 0.367266 O\n0.182452 0.194092 0.856559 O\n0.194770 0.704668 0.364942 O\n0.189702 0.685691 0.858095 O\n0.697396 0.200848 0.362765 O\n0.688483 0.194956 0.859042 O\n0.689471 0.707585 0.370951 O\n0.675371 0.695673 0.861200 O\n0.472354 0.046425 0.264180 O\n0.453977 0.052304 0.747853 O\n0.472445 0.538360 0.262733 O\n0.450614 0.548609 0.746622 O\n0.974122 0.039688 0.262055 O\n0.955193 0.050288 0.748398 O\n0.972057 0.550523 0.265773 O\n0.958065 0.528959 0.735520 O\n0.208591 0.452855 0.253249 O\n0.204416 0.438845 0.747827 O\n0.225762 0.973079 0.261298 O\n0.208950 0.960940 0.736131 O\n0.723630 0.471614 0.261672 O\n0.707867 0.453216 0.751024 O\n0.706595 0.947784 0.250973 O\n0.696201 0.943623 0.746277 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.3785939783534795,
"density_atomic": 0.07220691545247951,
"volume": 1994.268818957772,
"volume_molar": 8.340116347946292,
"formula_full": "Ba8 Sr24 Co12 Cu20 O80",
"formula_reduced": "Ba2Sr6Co3(CuO4)5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -899.82186225,
"energy_per_atom": -6.248762932291666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -825.2058622499999,
"band_gap": 0.0476999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.8776989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.588000Z",
"spacegroup": 1
},
{
"id": "mp-1099792",
"created_at": "2022-09-04T14:42:52.987164Z",
"structure_string": "Ba12 Sr20 Ti32 O80\n1.0\n0.003714 0.006398 11.459748\n11.447246 -0.002120 0.004381\n-5.727658 15.902343 -5.722598\nBa Sr Ti O\n12 20 32 80\ndirect\n0.305905 0.060214 0.119110 Ba\n0.306977 0.560760 0.120636 Ba\n0.806104 0.061368 0.120888 Ba\n0.805697 0.559932 0.119191 Ba\n0.187862 0.940184 0.381230 Ba\n0.184777 0.936343 0.878097 Ba\n0.685060 0.436086 0.878123 Ba\n0.056364 0.309388 0.120135 Ba\n0.056189 0.808978 0.119195 Ba\n0.556624 0.309402 0.120286 Ba\n0.556749 0.809534 0.120325 Ba\n0.934310 0.690738 0.877623 Ba\n0.303745 0.061129 0.612265 Sr\n0.307035 0.561743 0.612895 Sr\n0.805361 0.060169 0.612124 Sr\n0.804470 0.560951 0.613407 Sr\n0.192423 0.442172 0.387443 Sr\n0.192519 0.439253 0.885628 Sr\n0.693283 0.443069 0.387948 Sr\n0.692065 0.940896 0.386564 Sr\n0.691987 0.940903 0.886545 Sr\n0.053458 0.302788 0.612821 Sr\n0.055542 0.800872 0.612623 Sr\n0.556682 0.300973 0.612221 Sr\n0.555233 0.799787 0.611355 Sr\n0.441504 0.194586 0.386672 Sr\n0.441206 0.195519 0.886207 Sr\n0.443654 0.695942 0.387352 Sr\n0.443411 0.698310 0.886386 Sr\n0.942677 0.196455 0.387492 Sr\n0.942790 0.196597 0.886849 Sr\n0.941668 0.694310 0.387683 Sr\n0.994850 0.000077 0.998377 Ti\n0.998382 0.000093 0.501267 Ti\n0.997075 0.498067 0.997708 Ti\n0.001059 0.499817 0.501414 Ti\n0.496535 0.998947 0.997303 Ti\n0.500413 0.999424 0.500607 Ti\n0.495082 0.498337 0.997586 Ti\n0.499112 0.498690 0.500320 Ti\n0.246681 0.249859 0.998080 Ti\n0.250419 0.252506 0.501698 Ti\n0.246666 0.747113 0.997234 Ti\n0.250230 0.750379 0.500681 Ti\n0.746257 0.247527 0.997483 Ti\n0.749280 0.250713 0.500026 Ti\n0.745453 0.750064 0.998367 Ti\n0.750256 0.751358 0.501080 Ti\n0.120984 0.114574 0.253312 Ti\n0.112100 0.108313 0.747023 Ti\n0.120152 0.609401 0.253870 Ti\n0.117026 0.601989 0.746432 Ti\n0.621909 0.114381 0.254314 Ti\n0.612080 0.102136 0.747348 Ti\n0.620976 0.612379 0.254688 Ti\n0.612775 0.610721 0.746995 Ti\n0.371678 0.391390 0.254537 Ti\n0.364026 0.392130 0.747931 Ti\n0.373266 0.893010 0.253087 Ti\n0.365077 0.892534 0.746773 Ti\n0.870133 0.391523 0.254593 Ti\n0.864713 0.388402 0.745582 Ti\n0.870075 0.892059 0.254154 Ti\n0.861404 0.893442 0.747633 Ti\n0.119052 0.125506 0.495227 O\n0.117391 0.124369 0.993792 O\n0.121148 0.621705 0.493553 O\n0.121390 0.619741 0.994096 O\n0.619798 0.120977 0.491393 O\n0.619045 0.121044 0.992768 O\n0.620898 0.621442 0.492593 O\n0.616531 0.623447 0.993437 O\n0.121767 0.373885 0.998590 O\n0.129992 0.380050 0.509192 O\n0.121421 0.874437 0.000193 O\n0.128447 0.879199 0.510794 O\n0.619945 0.372387 0.999296 O\n0.629423 0.379963 0.509873 O\n0.621223 0.875106 0.999411 O\n0.628957 0.879071 0.508089 O\n0.373935 0.124426 0.495500 O\n0.370360 0.123176 0.992820 O\n0.370245 0.619543 0.491252 O\n0.368924 0.620214 0.992485 O\n0.868046 0.119993 0.490627 O\n0.868186 0.122171 0.993708 O\n0.871675 0.621484 0.494128 O\n0.869363 0.622245 0.995006 O\n0.370900 0.375063 0.999426 O\n0.379127 0.379456 0.509004 O\n0.372855 0.872846 0.998504 O\n0.380210 0.878332 0.508912 O\n0.872450 0.372353 0.998803 O\n0.879640 0.379981 0.510099 O\n0.869763 0.877280 0.000546 O\n0.878649 0.879175 0.509867 O\n0.060924 0.074241 0.131272 O\n0.058512 0.087395 0.629013 O\n0.062991 0.571221 0.131879 O\n0.069409 0.584983 0.629761 O\n0.562519 0.073473 0.131804 O\n0.566562 0.083682 0.630191 O\n0.562765 0.572582 0.132431 O\n0.559526 0.585316 0.628316 O\n0.436175 0.411097 0.372212 O\n0.426848 0.418646 0.866532 O\n0.436749 0.914091 0.371629 O\n0.433902 0.923132 0.865677 O\n0.935745 0.413338 0.372943 O\n0.933176 0.419419 0.864838 O\n0.931595 0.911582 0.372297 O\n0.925150 0.929176 0.867533 O\n0.313263 0.309223 0.131913 O\n0.316108 0.295422 0.630735 O\n0.314695 0.808087 0.131578 O\n0.318914 0.794115 0.629613 O\n0.812252 0.308938 0.132355 O\n0.811613 0.289598 0.627983 O\n0.811866 0.809110 0.132310 O\n0.812773 0.796090 0.630032 O\n0.186399 0.208679 0.372513 O\n0.181549 0.196823 0.865812 O\n0.184812 0.701289 0.372961 O\n0.183088 0.686604 0.865898 O\n0.685595 0.212090 0.372250 O\n0.680843 0.187661 0.866608 O\n0.687092 0.709070 0.372731 O\n0.676838 0.697508 0.866687 O\n0.493168 0.016321 0.260229 O\n0.461858 0.031469 0.745371 O\n0.489259 0.517159 0.261035 O\n0.468724 0.521151 0.746958 O\n0.990801 0.015199 0.259396 O\n0.965888 0.024159 0.746374 O\n0.987195 0.515829 0.259574 O\n0.972233 0.508984 0.737618 O\n0.238429 0.490517 0.259591 O\n0.215306 0.465727 0.745101 O\n0.244471 0.000303 0.255073 O\n0.219926 0.979248 0.739145 O\n0.738655 0.492853 0.260868 O\n0.724741 0.482479 0.740760 O\n0.741386 0.996943 0.260212 O\n0.709500 0.967199 0.744581 O\n",
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"elements": [
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"Sr",
"Ti",
"O"
],
"chemical_system": "Ba-O-Sr-Ti",
"density": 4.944091955068979,
"density_atomic": 0.06901874990663501,
"volume": 2086.3895708745194,
"volume_molar": 8.72536921944608,
"formula_full": "Ba12 Sr20 Ti32 O80",
"formula_reduced": "Ba3Sr5Ti8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1171.52823316,
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"updated_at": "2021-11-28T01:35:59.881000Z",
"spacegroup": 1
}
]
}