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{
"id": "mp-720300",
"created_at": "2022-09-04T14:45:23.004163Z",
"structure_string": "H64 C16 S16 N32 Cl16\n1.0\n9.038153 0.000000 0.000000\n0.000000 10.658875 0.000000\n0.000000 0.000000 19.818938\nH C S N Cl\n64 16 16 32 16\ndirect\n0.944236 0.793058 0.482096 H\n0.444236 0.706942 0.517904 H\n0.055764 0.293058 0.017904 H\n0.555764 0.206942 0.982096 H\n0.055764 0.206942 0.517904 H\n0.555764 0.293058 0.482096 H\n0.944236 0.706942 0.982096 H\n0.444236 0.793058 0.017904 H\n0.950761 0.863352 0.402153 H\n0.450761 0.636648 0.597847 H\n0.049239 0.363352 0.097847 H\n0.549239 0.136648 0.902153 H\n0.049239 0.136648 0.597847 H\n0.549239 0.363352 0.402153 H\n0.950761 0.636648 0.902153 H\n0.450761 0.863352 0.097847 H\n0.780918 0.855903 0.562769 H\n0.280918 0.644097 0.437231 H\n0.219082 0.355903 0.937231 H\n0.719082 0.144097 0.062769 H\n0.219082 0.144097 0.437231 H\n0.719082 0.355903 0.562769 H\n0.780918 0.644097 0.062769 H\n0.280918 0.855903 0.937231 H\n0.673689 0.996577 0.551137 H\n0.173689 0.503423 0.448863 H\n0.326311 0.496577 0.948863 H\n0.826311 0.003423 0.051137 H\n0.326311 0.003423 0.448863 H\n0.826311 0.496577 0.551137 H\n0.673689 0.503423 0.051137 H\n0.173689 0.996577 0.948863 H\n0.605763 0.822031 0.265516 H\n0.105763 0.677969 0.734484 H\n0.394237 0.322031 0.234484 H\n0.894237 0.177969 0.765516 H\n0.394237 0.177969 0.734484 H\n0.894237 0.322031 0.265516 H\n0.605763 0.677969 0.765516 H\n0.105763 0.822031 0.234484 H\n0.610583 0.879136 0.350036 H\n0.110583 0.620864 0.649964 H\n0.389417 0.379136 0.149964 H\n0.889417 0.120864 0.850036 H\n0.389417 0.120864 0.649964 H\n0.889417 0.379136 0.350036 H\n0.610583 0.620864 0.850036 H\n0.110583 0.879136 0.149964 H\n0.863518 0.039268 0.201410 H\n0.363518 0.460732 0.798590 H\n0.136482 0.539268 0.298590 H\n0.636482 0.960732 0.701410 H\n0.136482 0.960732 0.798590 H\n0.636482 0.539268 0.201410 H\n0.863518 0.460732 0.701410 H\n0.363518 0.039268 0.298590 H\n0.772216 0.893673 0.185472 H\n0.272216 0.606327 0.814528 H\n0.227784 0.393673 0.314528 H\n0.727784 0.106327 0.685472 H\n0.227784 0.106327 0.814528 H\n0.727784 0.393673 0.185472 H\n0.772216 0.606327 0.685472 H\n0.272216 0.893673 0.314528 H\n0.807191 0.941730 0.472591 C\n0.307191 0.558270 0.527409 C\n0.192809 0.441730 0.027409 C\n0.692809 0.058270 0.972591 C\n0.192809 0.058270 0.527409 C\n0.692809 0.441730 0.472591 C\n0.807191 0.558270 0.972591 C\n0.307191 0.941730 0.027409 C\n0.756497 0.958542 0.281735 C\n0.256497 0.541458 0.718265 C\n0.243503 0.458542 0.218265 C\n0.743503 0.041458 0.781735 C\n0.243503 0.041458 0.718265 C\n0.743503 0.458542 0.281735 C\n0.756497 0.541458 0.781735 C\n0.256497 0.958542 0.218265 C\n0.731057 0.065698 0.423235 S\n0.231057 0.434302 0.576765 S\n0.268943 0.565698 0.076765 S\n0.768943 0.934302 0.923235 S\n0.268943 0.934302 0.576765 S\n0.768943 0.565698 0.423235 S\n0.731057 0.434302 0.923235 S\n0.231057 0.065698 0.076765 S\n0.852322 0.063444 0.336893 S\n0.352322 0.436556 0.663107 S\n0.147678 0.563444 0.163107 S\n0.647678 0.936556 0.836893 S\n0.147678 0.936556 0.663107 S\n0.647678 0.563444 0.336893 S\n0.852322 0.436556 0.836893 S\n0.352322 0.063444 0.163107 S\n0.912197 0.866004 0.450921 N\n0.412197 0.633996 0.549079 N\n0.087803 0.366004 0.049079 N\n0.587803 0.133996 0.950921 N\n0.087803 0.133996 0.549079 N\n0.587803 0.366004 0.450921 N\n0.912197 0.633996 0.950921 N\n0.412197 0.866004 0.049079 N\n0.748014 0.930364 0.533364 N\n0.248014 0.569636 0.466636 N\n0.251986 0.430364 0.966636 N\n0.751986 0.069636 0.033364 N\n0.251986 0.069636 0.466636 N\n0.751986 0.430364 0.533364 N\n0.748014 0.569636 0.033364 N\n0.248014 0.930364 0.966636 N\n0.653445 0.880134 0.301990 N\n0.153445 0.619866 0.698010 N\n0.346555 0.380134 0.198010 N\n0.846555 0.119866 0.801990 N\n0.346555 0.119866 0.698010 N\n0.846555 0.380134 0.301990 N\n0.653445 0.619866 0.801990 N\n0.153445 0.880134 0.198010 N\n0.805228 0.961660 0.218899 N\n0.305228 0.538340 0.781101 N\n0.194772 0.461660 0.281101 N\n0.694772 0.038340 0.718899 N\n0.194772 0.038340 0.781101 N\n0.694772 0.461660 0.218899 N\n0.805228 0.538340 0.718899 N\n0.305228 0.961660 0.281101 N\n0.932066 0.678283 0.575089 Cl\n0.432066 0.821717 0.424911 Cl\n0.067934 0.178283 0.924911 Cl\n0.567934 0.321717 0.075089 Cl\n0.067934 0.321717 0.424911 Cl\n0.567934 0.178283 0.575089 Cl\n0.932066 0.821717 0.075089 Cl\n0.432066 0.678283 0.924911 Cl\n0.546650 0.720702 0.178258 Cl\n0.046650 0.779298 0.821742 Cl\n0.453350 0.220702 0.321742 Cl\n0.953350 0.279298 0.678258 Cl\n0.453350 0.279298 0.821742 Cl\n0.953350 0.220702 0.178258 Cl\n0.546650 0.779298 0.678258 Cl\n0.046650 0.720702 0.321742 Cl\n",
"nsites": 144,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S",
"density": 1.552601856729811,
"density_atomic": 0.07542078615749144,
"volume": 1909.2879739983548,
"volume_molar": 7.984722868606467,
"formula_full": "H64 C16 S16 N32 Cl16",
"formula_reduced": "H4CSN2Cl",
"formula_anonymous": "ABCD2E4",
"energy": -801.55854304,
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"energy_above_hull": null,
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"energy_uncorrected": -772.13454304,
"band_gap": 3.6188,
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"updated_at": "2021-11-28T01:37:00.687000Z",
"spacegroup": 61
},
{
"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,
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"elements": [
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"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,
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"updated_at": "2021-11-28T01:37:03.704000Z",
"spacegroup": 1
},
{
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"updated_at": "2021-11-28T01:37:01.776000Z",
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{
"id": "mp-1100085",
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{
"id": "mp-1076273",
"created_at": "2022-09-04T14:46:09.356396Z",
"structure_string": "Sr16 Ca16 Co24 Cu8 O80\n1.0\n0.030168 -0.012027 10.759743\n11.030823 0.004855 0.030942\n-5.522772 15.627573 -5.411830\nSr Ca Co Cu O\n16 16 24 8 80\ndirect\n0.304473 0.557702 0.619377 Sr\n0.808693 0.061718 0.612605 Sr\n0.810113 0.557878 0.617497 Sr\n0.189813 0.435625 0.383012 Sr\n0.196160 0.446631 0.885770 Sr\n0.688045 0.433855 0.382882 Sr\n0.696007 0.936580 0.381338 Sr\n0.700536 0.936606 0.892784 Sr\n0.063644 0.304113 0.616096 Sr\n0.057377 0.808233 0.618458 Sr\n0.561737 0.306224 0.614645 Sr\n0.556842 0.798293 0.611574 Sr\n0.441150 0.193743 0.380630 Sr\n0.441993 0.197960 0.885439 Sr\n0.944369 0.194577 0.384465 Sr\n0.948577 0.192016 0.886468 Sr\n0.306413 0.065237 0.109760 Ca\n0.308238 0.065364 0.608669 Ca\n0.300617 0.566610 0.108094 Ca\n0.799644 0.066009 0.108920 Ca\n0.804955 0.568471 0.111132 Ca\n0.194110 0.928986 0.385438 Ca\n0.198809 0.936555 0.896938 Ca\n0.699583 0.439956 0.894040 Ca\n0.057357 0.288416 0.109121 Ca\n0.058120 0.792643 0.109046 Ca\n0.545632 0.294271 0.106633 Ca\n0.546568 0.795674 0.107912 Ca\n0.433363 0.704612 0.384826 Ca\n0.444983 0.705512 0.894967 Ca\n0.940569 0.706759 0.387103 Ca\n0.948555 0.706928 0.895633 Ca\n0.009664 0.000293 0.002703 Co\n0.010165 0.003632 0.506060 Co\n0.006046 0.499704 0.001663 Co\n0.000662 0.499066 0.500610 Co\n0.502365 0.999686 0.001617 Co\n0.494939 0.996826 0.488814 Co\n0.503926 0.501841 0.002698 Co\n0.499796 0.499343 0.502147 Co\n0.254585 0.252138 0.000879 Co\n0.253289 0.249074 0.500663 Co\n0.254417 0.752633 0.004374 Co\n0.252615 0.751524 0.505331 Co\n0.760933 0.258647 0.013506 Co\n0.754223 0.250752 0.502132 Co\n0.757201 0.749898 0.002707 Co\n0.749646 0.748223 0.499275 Co\n0.104724 0.085396 0.244608 Co\n0.104585 0.596725 0.244657 Co\n0.610330 0.088259 0.241797 Co\n0.608526 0.090999 0.750375 Co\n0.604577 0.594325 0.244393 Co\n0.354410 0.409012 0.243493 Co\n0.853663 0.409399 0.246273 Co\n0.862579 0.897163 0.241511 Co\n0.124608 0.094219 0.754870 Cu\n0.117160 0.612640 0.756549 Cu\n0.619709 0.601960 0.757033 Cu\n0.378001 0.405389 0.755186 Cu\n0.346163 0.899223 0.243606 Cu\n0.362799 0.889677 0.754518 Cu\n0.866465 0.408142 0.758681 Cu\n0.865219 0.896132 0.752471 Cu\n0.125488 0.108363 0.490977 O\n0.133509 0.124964 0.994234 O\n0.109210 0.616034 0.489689 O\n0.124746 0.629418 0.990651 O\n0.620961 0.113479 0.491167 O\n0.632693 0.134979 0.994936 O\n0.607942 0.614308 0.488266 O\n0.630371 0.631870 0.992710 O\n0.129752 0.385951 0.015987 O\n0.130093 0.370191 0.505858 O\n0.129072 0.883028 0.010856 O\n0.132722 0.866581 0.499879 O\n0.632978 0.392489 0.015578 O\n0.628650 0.371330 0.502237 O\n0.630214 0.887381 0.014669 O\n0.627890 0.863993 0.495691 O\n0.369260 0.123436 0.491257 O\n0.379071 0.114759 0.992530 O\n0.364486 0.628885 0.491641 O\n0.383268 0.620516 0.996132 O\n0.875423 0.124956 0.494754 O\n0.884373 0.114482 0.999406 O\n0.863476 0.628139 0.491440 O\n0.877529 0.608925 0.991392 O\n0.380262 0.383003 0.015200 O\n0.378709 0.384496 0.502632 O\n0.379296 0.879885 0.014580 O\n0.386699 0.890380 0.510810 O\n0.878458 0.376162 0.014568 O\n0.879666 0.384493 0.503253 O\n0.881778 0.873589 0.014718 O\n0.887320 0.884109 0.503363 O\n0.099970 0.097477 0.141599 O\n0.097641 0.083035 0.638163 O\n0.081808 0.602269 0.138094 O\n0.068207 0.589218 0.638581 O\n0.588871 0.104619 0.137809 O\n0.598112 0.102011 0.648389 O\n0.585789 0.606667 0.139972 O\n0.572810 0.579949 0.638410 O\n0.428917 0.404502 0.350803 O\n0.450670 0.412801 0.868863 O\n0.425714 0.910873 0.361318 O\n0.447511 0.904701 0.867928 O\n0.929645 0.406800 0.354475 O\n0.943653 0.407164 0.868879 O\n0.941274 0.897579 0.349940 O\n0.944762 0.909732 0.867982 O\n0.342393 0.289433 0.141122 O\n0.333666 0.295155 0.640423 O\n0.318619 0.787436 0.129713 O\n0.316149 0.796021 0.638030 O\n0.845841 0.288926 0.143171 O\n0.831815 0.312637 0.643062 O\n0.845496 0.782445 0.137097 O\n0.813812 0.800555 0.634600 O\n0.181601 0.195169 0.352069 O\n0.191070 0.213750 0.865857 O\n0.196094 0.702382 0.351528 O\n0.205715 0.711986 0.871578 O\n0.685956 0.189411 0.351824 O\n0.690022 0.212774 0.852504 O\n0.697129 0.695865 0.351722 O\n0.707428 0.704903 0.868430 O\n0.436671 0.048597 0.237799 O\n0.439649 0.060241 0.743075 O\n0.423422 0.574093 0.245611 O\n0.453126 0.572439 0.764345 O\n0.923587 0.059171 0.237723 O\n0.951634 0.043111 0.748101 O\n0.925088 0.571285 0.248085 O\n0.950531 0.572625 0.765448 O\n0.172485 0.432194 0.238074 O\n0.211177 0.463928 0.749742 O\n0.163389 0.921736 0.246447 O\n0.200163 0.940086 0.766274 O\n0.670828 0.428355 0.236844 O\n0.698664 0.445129 0.761544 O\n0.681770 0.926216 0.235922 O\n0.681257 0.942283 0.753498 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.697536651826083,
"density_atomic": 0.0776541790304052,
"volume": 1854.3754089991392,
"volume_molar": 7.755076204774575,
"formula_full": "Sr16 Ca16 Co24 Cu8 O80",
"formula_reduced": "Sr2Ca2Co3CuO10",
"formula_anonymous": "AB2C2D3E10",
"energy": -956.76293909,
"energy_per_atom": -6.644187077013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.49093909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.5311784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.806000Z",
"spacegroup": 1
},
{
"id": "mp-1247585",
"created_at": "2022-09-04T14:46:11.961473Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O80\n1.0\n10.954373 -0.019409 -0.016574\n-0.023989 15.477859 0.038237\n-0.013724 0.029033 10.911775\nSr Ca Mn Al O\n4 28 24 8 80\ndirect\n0.999705 0.122146 0.495451 Sr\n0.497504 0.361721 0.012667 Sr\n0.252932 0.383662 0.256749 Sr\n0.272687 0.125889 0.265049 Sr\n0.019666 0.123054 0.005438 Ca\n0.996352 0.610422 0.519191 Ca\n0.009841 0.607144 0.987461 Ca\n0.501896 0.125095 0.518098 Ca\n0.521074 0.115370 0.973291 Ca\n0.533738 0.622422 0.494842 Ca\n0.543233 0.626347 0.003461 Ca\n0.470068 0.385540 0.508716 Ca\n0.499681 0.872111 0.985812 Ca\n0.495454 0.872358 0.498439 Ca\n0.974583 0.382870 0.004775 Ca\n0.988503 0.383816 0.514160 Ca\n0.985193 0.869517 0.012787 Ca\n0.961881 0.880355 0.517288 Ca\n0.244599 0.386015 0.744827 Ca\n0.221109 0.898296 0.252756 Ca\n0.241585 0.888772 0.780077 Ca\n0.746452 0.391877 0.251536 Ca\n0.711929 0.385325 0.743036 Ca\n0.740075 0.862568 0.243428 Ca\n0.724616 0.874117 0.745712 Ca\n0.279461 0.121441 0.752343 Ca\n0.277954 0.616524 0.257685 Ca\n0.246026 0.616852 0.725707 Ca\n0.719955 0.114752 0.227489 Ca\n0.712267 0.110475 0.730789 Ca\n0.759646 0.618850 0.246594 Ca\n0.776069 0.621076 0.759355 Ca\n0.995016 0.009488 0.249597 Mn\n0.000031 0.994978 0.755166 Mn\n0.999384 0.487563 0.251373 Mn\n0.006261 0.496818 0.754293 Mn\n0.502632 0.503626 0.243466 Mn\n0.499152 0.504872 0.739719 Mn\n0.251390 0.996070 0.005172 Mn\n0.245853 0.503181 0.497447 Mn\n0.745837 0.994521 0.000151 Mn\n0.725590 0.001832 0.501496 Mn\n0.749442 0.498535 0.999790 Mn\n0.753335 0.496292 0.500113 Mn\n0.259541 0.737860 0.979380 Mn\n0.249268 0.760164 0.456607 Mn\n0.754998 0.242661 0.977983 Mn\n0.748973 0.252748 0.497640 Mn\n0.764945 0.749248 0.003798 Mn\n0.760405 0.747802 0.507731 Mn\n0.991025 0.253413 0.766031 Mn\n0.999883 0.761490 0.272347 Mn\n0.004359 0.751885 0.765716 Mn\n0.488736 0.251174 0.749062 Mn\n0.516799 0.747133 0.257426 Mn\n0.510625 0.744767 0.758806 Mn\n0.500489 0.979423 0.232041 Al\n0.484029 0.989089 0.747738 Al\n0.232830 0.999289 0.521264 Al\n0.233578 0.496265 0.016006 Al\n0.234713 0.259113 0.969441 Al\n0.272464 0.244040 0.489091 Al\n0.041418 0.239601 0.243275 Al\n0.525214 0.261080 0.279286 Al\n0.532602 0.208343 0.138088 O\n0.596149 0.268488 0.607890 O\n0.613812 0.773063 0.107115 O\n0.602693 0.767637 0.607791 O\n0.404699 0.231288 0.381657 O\n0.379294 0.221918 0.912747 O\n0.413931 0.727418 0.398488 O\n0.422330 0.729239 0.916832 O\n0.953915 0.141035 0.242319 O\n0.920409 0.243189 0.938930 O\n0.924310 0.735852 0.424833 O\n0.921935 0.734508 0.927464 O\n0.134077 0.232685 0.378307 O\n0.142101 0.214036 0.851673 O\n0.172907 0.749146 0.282348 O\n0.176025 0.741832 0.814300 O\n0.675718 0.243906 0.334180 O\n0.636446 0.238992 0.847751 O\n0.669538 0.729284 0.360653 O\n0.668522 0.737086 0.856742 O\n0.342077 0.257787 0.645877 O\n0.904279 0.250024 0.604187 O\n0.869807 0.759483 0.157344 O\n0.865620 0.779317 0.652025 O\n0.363772 0.491032 0.119974 O\n0.354867 0.488980 0.641655 O\n0.355046 0.002646 0.164845 O\n0.342257 0.988682 0.650473 O\n0.861706 0.499070 0.147283 O\n0.860260 0.477416 0.643286 O\n0.845770 0.986800 0.155100 O\n0.849418 0.997972 0.652225 O\n0.134134 0.024527 0.361438 O\n0.139394 0.028742 0.869194 O\n0.141964 0.511862 0.347160 O\n0.179285 0.516299 0.862699 O\n0.565213 0.038431 0.354820 O\n0.638749 0.001027 0.854986 O\n0.641898 0.517319 0.351236 O\n0.634791 0.517763 0.852671 O\n0.389371 0.006953 0.895454 O\n0.386334 0.514726 0.391307 O\n0.897630 0.514933 0.389701 O\n0.895911 0.503812 0.893391 O\n0.099439 0.482627 0.107408 O\n0.107939 0.490798 0.607498 O\n0.108391 0.998160 0.103838 O\n0.092873 0.988897 0.599454 O\n0.614133 0.489214 0.104545 O\n0.612232 0.476603 0.597775 O\n0.597678 0.990994 0.107585 O\n0.586041 0.986786 0.615365 O\n0.973018 0.340955 0.233443 O\n0.030235 0.376577 0.778350 O\n0.002526 0.889901 0.292988 O\n0.024972 0.872345 0.801298 O\n0.500436 0.373541 0.266629 O\n0.486104 0.378030 0.784847 O\n0.497465 0.870980 0.280584 O\n0.476964 0.867554 0.772552 O\n0.496343 0.124350 0.731718 O\n0.491762 0.629759 0.207914 O\n0.471295 0.628361 0.711628 O\n0.994836 0.626436 0.733566 O\n0.157787 0.223636 0.114149 O\n0.266233 0.120632 0.515319 O\n0.221319 0.628313 0.044824 O\n0.205275 0.651528 0.523858 O\n0.758379 0.120287 0.009318 O\n0.744615 0.127598 0.509855 O\n0.753289 0.628281 0.029746 O\n0.754580 0.622314 0.544879 O\n0.246925 0.360882 0.484938 O\n0.252628 0.371511 0.983791 O\n0.274372 0.889497 0.461386 O\n0.258681 0.859692 0.007012 O\n0.777457 0.372556 0.462832 O\n0.749707 0.362918 0.004350 O\n0.757724 0.882283 0.457281 O\n0.782386 0.877322 0.963055 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.847793451568883,
"density_atomic": 0.07783475231077953,
"volume": 1850.073337742954,
"volume_molar": 7.737084761257701,
"formula_full": "Sr4 Ca28 Mn24 Al8 O80",
"formula_reduced": "SrCa7Mn6Al2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1099.29001271,
"energy_per_atom": -7.633958421597222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1004.29801271,
"band_gap": 0.0836000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.907000Z",
"spacegroup": 1
},
{
"id": "mp-1076614",
"created_at": "2022-09-04T14:46:09.570429Z",
"structure_string": "Sr12 Ca20 Fe20 Co12 O80\n1.0\n0.005449 -0.001501 10.808350\n11.276643 -0.003320 0.005345\n-5.645685 15.452169 -5.409088\nSr Ca Fe Co O\n12 20 20 12 80\ndirect\n0.309819 0.566801 0.608917 Sr\n0.804958 0.063859 0.608551 Sr\n0.803834 0.564513 0.610862 Sr\n0.198029 0.436736 0.387124 Sr\n0.198185 0.440949 0.894459 Sr\n0.693023 0.930585 0.385040 Sr\n0.052853 0.294813 0.609384 Sr\n0.058729 0.799763 0.609003 Sr\n0.559392 0.295024 0.611253 Sr\n0.450578 0.206244 0.891710 Sr\n0.938909 0.203243 0.385927 Sr\n0.946147 0.205257 0.892834 Sr\n0.302590 0.065075 0.107104 Ca\n0.306712 0.064235 0.604930 Ca\n0.301628 0.572829 0.108428 Ca\n0.805362 0.066032 0.104724 Ca\n0.799331 0.568133 0.107625 Ca\n0.200829 0.928545 0.391822 Ca\n0.198277 0.932802 0.897575 Ca\n0.691115 0.429433 0.389844 Ca\n0.692114 0.434310 0.896395 Ca\n0.700551 0.933602 0.894992 Ca\n0.051541 0.285919 0.107230 Ca\n0.053827 0.789859 0.106442 Ca\n0.555682 0.288649 0.107064 Ca\n0.551709 0.786039 0.105210 Ca\n0.556462 0.789614 0.606508 Ca\n0.446970 0.209371 0.389883 Ca\n0.446962 0.706096 0.392150 Ca\n0.447080 0.713279 0.896343 Ca\n0.948717 0.709988 0.391626 Ca\n0.950701 0.716476 0.898240 Ca\n0.006038 0.997083 0.496528 Fe\n0.002419 0.500614 0.496583 Fe\n0.258440 0.252284 0.005131 Fe\n0.253410 0.246311 0.495351 Fe\n0.106784 0.085506 0.248139 Fe\n0.112102 0.087747 0.753824 Fe\n0.104668 0.594422 0.249922 Fe\n0.107961 0.597728 0.752977 Fe\n0.599552 0.089588 0.244750 Fe\n0.603268 0.087214 0.749751 Fe\n0.603061 0.588233 0.248665 Fe\n0.608911 0.599170 0.756745 Fe\n0.353648 0.408613 0.245074 Fe\n0.359746 0.411503 0.750922 Fe\n0.351511 0.907401 0.249143 Fe\n0.360607 0.906677 0.749040 Fe\n0.850798 0.412707 0.248455 Fe\n0.856283 0.417583 0.757714 Fe\n0.854821 0.904046 0.243635 Fe\n0.854179 0.904173 0.750521 Fe\n0.009784 0.000279 0.003853 Co\n0.005379 0.503148 0.003642 Co\n0.509326 0.999697 0.002947 Co\n0.501496 0.996383 0.496380 Co\n0.507579 0.503364 0.004452 Co\n0.502463 0.498440 0.495093 Co\n0.258659 0.753398 0.003771 Co\n0.258556 0.750853 0.498567 Co\n0.757787 0.253144 0.005565 Co\n0.749275 0.248336 0.495915 Co\n0.757141 0.749905 0.000944 Co\n0.752217 0.745734 0.494920 Co\n0.124027 0.117190 0.487819 O\n0.127824 0.119240 0.992500 O\n0.122927 0.627347 0.487576 O\n0.122616 0.627177 0.993787 O\n0.616050 0.115499 0.486884 O\n0.632052 0.123131 0.992013 O\n0.617539 0.612613 0.480807 O\n0.620657 0.617834 0.986325 O\n0.136682 0.383635 0.020192 O\n0.131513 0.378057 0.507297 O\n0.138302 0.883222 0.014880 O\n0.141942 0.879893 0.505668 O\n0.635713 0.385657 0.018336 O\n0.625981 0.376671 0.503642 O\n0.640567 0.876933 0.012862 O\n0.635146 0.865985 0.506834 O\n0.368949 0.112849 0.483566 O\n0.376263 0.114831 0.989992 O\n0.379661 0.622308 0.489784 O\n0.378654 0.621915 0.992946 O\n0.871828 0.118403 0.490238 O\n0.876640 0.112970 0.991487 O\n0.868304 0.621400 0.485541 O\n0.870102 0.618994 0.988580 O\n0.388232 0.387389 0.018067 O\n0.384880 0.379132 0.506274 O\n0.390086 0.885326 0.014228 O\n0.389922 0.880344 0.509463 O\n0.881624 0.382067 0.015623 O\n0.875578 0.382875 0.504303 O\n0.892599 0.886014 0.017462 O\n0.886086 0.878225 0.504461 O\n0.099465 0.108162 0.145017 O\n0.091535 0.088821 0.641212 O\n0.089991 0.613301 0.145451 O\n0.076386 0.595574 0.638248 O\n0.590625 0.106895 0.139706 O\n0.583425 0.092894 0.639674 O\n0.594428 0.610332 0.145168 O\n0.582836 0.604856 0.644395 O\n0.438928 0.394615 0.354085 O\n0.448244 0.399139 0.858321 O\n0.439077 0.890993 0.357369 O\n0.459046 0.893198 0.855145 O\n0.941733 0.407846 0.358985 O\n0.946459 0.402767 0.864479 O\n0.945266 0.898791 0.355910 O\n0.949371 0.892995 0.858289 O\n0.341562 0.284606 0.138153 O\n0.333468 0.289902 0.639177 O\n0.340959 0.789076 0.141872 O\n0.331025 0.796531 0.632580 O\n0.840051 0.287866 0.141447 O\n0.831376 0.300948 0.646794 O\n0.838169 0.782131 0.136936 O\n0.828109 0.792757 0.638400 O\n0.194067 0.204318 0.358785 O\n0.194079 0.209588 0.865000 O\n0.199769 0.706046 0.364958 O\n0.204183 0.714811 0.861448 O\n0.686048 0.209070 0.353352 O\n0.688465 0.211881 0.859672 O\n0.698834 0.703921 0.357529 O\n0.705991 0.718691 0.864801 O\n0.421594 0.066101 0.248904 O\n0.421645 0.063880 0.743447 O\n0.422680 0.569410 0.248442 O\n0.431960 0.574244 0.757929 O\n0.924311 0.059821 0.239988 O\n0.933529 0.059142 0.750640 O\n0.924286 0.570846 0.249259 O\n0.934434 0.575503 0.761035 O\n0.173021 0.432557 0.240276 O\n0.182828 0.440944 0.751062 O\n0.171915 0.925182 0.248902 O\n0.188016 0.933890 0.760135 O\n0.670778 0.427582 0.247460 O\n0.678645 0.442221 0.760372 O\n0.675258 0.931287 0.240199 O\n0.674692 0.929589 0.752038 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.371310449721405,
"density_atomic": 0.07647187108027019,
"volume": 1883.0453337390893,
"volume_molar": 7.874975039748593,
"formula_full": "Sr12 Ca20 Fe20 Co12 O80",
"formula_reduced": "Sr3Ca5Fe5Co3O20",
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"band_gap": 0.0,
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"total_magnetization": 133.9277412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.269000Z",
"spacegroup": 1
},
{
"id": "mp-1076891",
"created_at": "2022-09-04T14:46:12.716510Z",
"structure_string": "K16 Na16 Mo24 W8 O80\n1.0\n0.008383 0.003500 11.524679\n11.749514 -0.004568 0.008597\n-5.885207 15.459614 -5.762228\nK Na Mo W O\n16 16 24 8 80\ndirect\n0.305557 0.066357 0.109448 K\n0.304692 0.562928 0.108994 K\n0.806497 0.065222 0.111329 K\n0.805688 0.563257 0.109795 K\n0.199670 0.936001 0.394101 K\n0.193341 0.929204 0.883804 K\n0.699884 0.435742 0.394960 K\n0.693645 0.430532 0.885984 K\n0.698901 0.934359 0.394559 K\n0.057966 0.295761 0.109921 K\n0.055016 0.792521 0.107972 K\n0.554475 0.293481 0.108150 K\n0.555285 0.794501 0.107253 K\n0.450297 0.710217 0.395200 K\n0.442027 0.705816 0.884523 K\n0.943384 0.703862 0.884270 K\n0.298466 0.069813 0.602506 Na\n0.299972 0.562901 0.598862 Na\n0.801269 0.067006 0.602419 Na\n0.797364 0.566467 0.600353 Na\n0.201822 0.436783 0.402673 Na\n0.199200 0.435332 0.898483 Na\n0.697659 0.934896 0.897171 Na\n0.050480 0.282549 0.601217 Na\n0.049103 0.785388 0.599476 Na\n0.549687 0.285266 0.600427 Na\n0.550846 0.784313 0.601068 Na\n0.451589 0.214802 0.403607 Na\n0.448828 0.212152 0.897978 Na\n0.950863 0.216049 0.403100 Na\n0.947336 0.212750 0.897713 Na\n0.950361 0.715205 0.402256 Na\n0.006338 0.999072 0.996456 Mo\n0.014023 0.001635 0.504017 Mo\n0.005408 0.496475 0.996149 Mo\n0.013486 0.501146 0.501137 Mo\n0.505487 0.998711 0.994489 Mo\n0.513395 0.004880 0.505730 Mo\n0.506165 0.496838 0.996650 Mo\n0.514361 0.500860 0.504719 Mo\n0.255838 0.249134 0.995920 Mo\n0.263776 0.253346 0.503792 Mo\n0.255397 0.746451 0.995253 Mo\n0.262520 0.749299 0.503036 Mo\n0.756810 0.245582 0.994470 Mo\n0.766182 0.250931 0.504166 Mo\n0.755708 0.749738 0.996559 Mo\n0.764514 0.752521 0.505507 Mo\n0.098029 0.105754 0.257036 Mo\n0.096477 0.593336 0.256522 Mo\n0.597732 0.099673 0.254614 Mo\n0.599197 0.592584 0.251608 Mo\n0.345912 0.403300 0.257159 Mo\n0.348287 0.913933 0.252173 Mo\n0.853833 0.405964 0.253781 Mo\n0.851408 0.910370 0.254887 Mo\n0.088966 0.098272 0.748198 W\n0.088170 0.584462 0.739315 W\n0.586479 0.089695 0.746787 W\n0.588180 0.590739 0.743376 W\n0.337761 0.400148 0.748788 W\n0.337930 0.906543 0.740289 W\n0.842227 0.399260 0.744180 W\n0.835399 0.909989 0.746522 W\n0.128259 0.124330 0.489048 O\n0.123299 0.121752 0.985151 O\n0.126826 0.615637 0.482225 O\n0.124650 0.613842 0.983969 O\n0.630121 0.124540 0.492347 O\n0.624420 0.116406 0.981939 O\n0.631471 0.622745 0.493279 O\n0.624368 0.619271 0.986644 O\n0.133430 0.376880 0.003847 O\n0.146078 0.386600 0.519086 O\n0.135351 0.876870 0.007036 O\n0.144083 0.880596 0.518978 O\n0.633788 0.374451 0.005420 O\n0.646025 0.383187 0.520947 O\n0.635575 0.879428 0.005555 O\n0.647184 0.887266 0.524183 O\n0.381167 0.122266 0.488524 O\n0.374839 0.118993 0.982463 O\n0.378339 0.615961 0.490787 O\n0.372682 0.613806 0.985132 O\n0.882672 0.119641 0.488339 O\n0.874133 0.115306 0.982596 O\n0.882840 0.621555 0.489814 O\n0.874434 0.617367 0.986869 O\n0.383957 0.377956 0.004684 O\n0.395737 0.385224 0.518825 O\n0.384372 0.879481 0.006185 O\n0.396860 0.889753 0.525035 O\n0.886121 0.376581 0.006072 O\n0.897789 0.386046 0.520433 O\n0.882994 0.880245 0.005570 O\n0.896248 0.886004 0.521066 O\n0.075386 0.089503 0.138854 O\n0.091413 0.105895 0.638517 O\n0.077495 0.585620 0.141473 O\n0.092085 0.611259 0.638236 O\n0.574981 0.089002 0.137731 O\n0.587982 0.110572 0.641985 O\n0.577662 0.590161 0.137520 O\n0.593466 0.610731 0.638876 O\n0.447971 0.390959 0.364838 O\n0.439439 0.393659 0.858207 O\n0.445662 0.908763 0.364443 O\n0.444029 0.912557 0.855213 O\n0.951371 0.390492 0.362773 O\n0.938115 0.397105 0.856813 O\n0.944582 0.893040 0.364131 O\n0.943791 0.910478 0.858405 O\n0.325936 0.302728 0.139169 O\n0.338963 0.283400 0.638649 O\n0.330319 0.799937 0.139959 O\n0.338589 0.775515 0.639258 O\n0.833141 0.299422 0.138567 O\n0.847849 0.276563 0.638313 O\n0.833028 0.801817 0.140528 O\n0.839614 0.784715 0.642186 O\n0.204170 0.223587 0.364254 O\n0.191841 0.213105 0.857621 O\n0.202628 0.709646 0.365218 O\n0.188522 0.692621 0.856262 O\n0.708725 0.207638 0.364744 O\n0.702316 0.198015 0.856821 O\n0.700189 0.704034 0.365052 O\n0.683678 0.707466 0.857013 O\n0.441576 0.071209 0.267170 O\n0.418400 0.069181 0.750619 O\n0.440686 0.545815 0.253446 O\n0.417631 0.541738 0.730969 O\n0.943199 0.068300 0.269405 O\n0.922315 0.065267 0.750062 O\n0.938109 0.566149 0.266980 O\n0.916675 0.544707 0.729042 O\n0.188824 0.448582 0.267690 O\n0.171674 0.433297 0.751554 O\n0.186606 0.956234 0.251565 O\n0.166007 0.937841 0.729660 O\n0.692218 0.448210 0.252817 O\n0.671900 0.435521 0.733281 O\n0.688739 0.952410 0.252229 O\n0.665825 0.933473 0.746977 O\n",
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"elements": [
"K",
"Na",
"Mo",
"W",
"O"
],
"chemical_system": "K-Mo-Na-O-W",
"density": 4.796575022060945,
"density_atomic": 0.06879081327026579,
"volume": 2093.302770447732,
"volume_molar": 8.754280511759868,
"formula_full": "K16 Na16 Mo24 W8 O80",
"formula_reduced": "K2Na2Mo3WO10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1060.91621503,
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"updated_at": "2021-11-28T01:37:23.841000Z",
"spacegroup": 1
},
{
"id": "mp-1076175",
"created_at": "2022-09-04T14:45:14.895319Z",
"structure_string": "Sr16 Ca16 Co28 Cu4 O80\n1.0\n0.000259 -0.007125 10.788740\n11.135277 -0.003691 0.000195\n-5.573055 15.619932 -5.403923\nSr Ca Co Cu O\n16 16 28 4 80\ndirect\n0.306889 0.562033 0.616061 Sr\n0.806476 0.061630 0.609828 Sr\n0.811514 0.562915 0.612626 Sr\n0.192909 0.435433 0.384683 Sr\n0.197606 0.443641 0.887634 Sr\n0.693855 0.435719 0.383205 Sr\n0.692809 0.935894 0.383844 Sr\n0.694156 0.936558 0.890054 Sr\n0.058727 0.297996 0.612995 Sr\n0.062577 0.801658 0.611668 Sr\n0.557286 0.302809 0.613393 Sr\n0.557116 0.804332 0.612414 Sr\n0.438254 0.197488 0.384824 Sr\n0.444831 0.196120 0.886869 Sr\n0.945949 0.196053 0.384306 Sr\n0.945333 0.202234 0.889838 Sr\n0.307639 0.067748 0.109414 Ca\n0.304741 0.056745 0.604484 Ca\n0.305583 0.569867 0.111983 Ca\n0.796726 0.064430 0.107313 Ca\n0.802923 0.566590 0.111768 Ca\n0.199264 0.932452 0.389747 Ca\n0.204559 0.933212 0.895626 Ca\n0.693957 0.440294 0.893898 Ca\n0.050318 0.292427 0.110052 Ca\n0.054395 0.794482 0.110977 Ca\n0.551504 0.287951 0.107117 Ca\n0.554147 0.792755 0.107775 Ca\n0.442620 0.708877 0.389677 Ca\n0.446880 0.705229 0.892968 Ca\n0.952130 0.704893 0.389144 Ca\n0.952106 0.711899 0.896461 Ca\n0.009342 0.004000 0.006635 Co\n0.004054 0.997633 0.496290 Co\n0.007021 0.503905 0.009628 Co\n0.004468 0.500828 0.502947 Co\n0.504934 0.998862 0.001759 Co\n0.501302 0.000262 0.497697 Co\n0.506340 0.499750 0.001689 Co\n0.502142 0.500304 0.503512 Co\n0.259315 0.254218 0.007808 Co\n0.254676 0.249893 0.506119 Co\n0.255964 0.751944 0.002056 Co\n0.255130 0.749874 0.500687 Co\n0.756545 0.254818 0.008244 Co\n0.749015 0.246840 0.493309 Co\n0.755204 0.749784 0.000885 Co\n0.751494 0.747589 0.493034 Co\n0.105127 0.086304 0.244179 Co\n0.115437 0.091817 0.753377 Co\n0.106495 0.595919 0.247110 Co\n0.604874 0.087220 0.243183 Co\n0.610493 0.099392 0.749863 Co\n0.606510 0.592962 0.245991 Co\n0.356340 0.410183 0.246309 Co\n0.352723 0.900206 0.245456 Co\n0.856238 0.407056 0.245469 Co\n0.858885 0.420587 0.757939 Co\n0.859649 0.898748 0.243576 Co\n0.868074 0.903985 0.752571 Co\n0.112862 0.605728 0.753495 Cu\n0.614434 0.607827 0.754462 Cu\n0.369498 0.406666 0.753337 Cu\n0.357877 0.903677 0.752776 Cu\n0.127943 0.119792 0.491148 O\n0.131391 0.133031 0.995144 O\n0.123210 0.623102 0.487046 O\n0.129927 0.634238 0.995751 O\n0.622313 0.127158 0.492552 O\n0.626007 0.126058 0.995315 O\n0.629984 0.630036 0.490555 O\n0.632924 0.626926 0.992590 O\n0.131515 0.392344 0.017969 O\n0.124662 0.380695 0.505365 O\n0.132458 0.889684 0.012689 O\n0.131605 0.876165 0.501155 O\n0.630812 0.388150 0.015327 O\n0.625455 0.382173 0.502734 O\n0.632507 0.882208 0.015481 O\n0.627770 0.877731 0.502579 O\n0.366408 0.111043 0.487919 O\n0.372899 0.111269 0.992265 O\n0.380827 0.617960 0.491230 O\n0.384960 0.616126 0.995241 O\n0.872760 0.117801 0.492506 O\n0.881822 0.113499 0.996550 O\n0.880457 0.614242 0.488213 O\n0.882079 0.610926 0.989871 O\n0.379653 0.378638 0.015820 O\n0.373341 0.374889 0.505704 O\n0.381399 0.875117 0.013106 O\n0.379592 0.876824 0.504494 O\n0.881065 0.383915 0.015166 O\n0.874920 0.375234 0.504290 O\n0.883776 0.872810 0.013486 O\n0.878323 0.868781 0.501123 O\n0.094881 0.101089 0.140311 O\n0.094333 0.085145 0.644186 O\n0.087359 0.607712 0.141371 O\n0.068532 0.585005 0.635394 O\n0.584098 0.099001 0.138381 O\n0.581195 0.092313 0.640905 O\n0.588667 0.606743 0.142085 O\n0.575239 0.584328 0.637394 O\n0.432569 0.407389 0.353921 O\n0.451513 0.409639 0.867735 O\n0.433933 0.899821 0.353691 O\n0.438917 0.904405 0.867849 O\n0.932589 0.403692 0.352419 O\n0.949364 0.400742 0.857808 O\n0.940741 0.900983 0.352632 O\n0.948740 0.900768 0.861160 O\n0.344257 0.289696 0.142607 O\n0.330220 0.291641 0.638376 O\n0.335382 0.787456 0.139723 O\n0.322591 0.798810 0.636748 O\n0.843449 0.287862 0.142349 O\n0.840918 0.307793 0.653323 O\n0.841609 0.782613 0.138521 O\n0.833726 0.800013 0.642352 O\n0.180430 0.196286 0.351079 O\n0.192244 0.209411 0.859179 O\n0.194263 0.701827 0.354540 O\n0.198450 0.707135 0.869300 O\n0.682892 0.193522 0.352201 O\n0.683074 0.211868 0.857399 O\n0.695677 0.695207 0.355859 O\n0.700453 0.704880 0.867826 O\n0.424446 0.055753 0.239943 O\n0.435937 0.054103 0.742385 O\n0.426110 0.572578 0.248238 O\n0.446948 0.569913 0.760946 O\n0.923081 0.056242 0.236922 O\n0.939031 0.061734 0.751150 O\n0.926510 0.570474 0.247720 O\n0.927010 0.575496 0.761886 O\n0.173705 0.432793 0.238906 O\n0.198270 0.454153 0.749790 O\n0.173412 0.925797 0.246957 O\n0.184843 0.935795 0.762011 O\n0.672472 0.429052 0.236866 O\n0.693279 0.438358 0.760516 O\n0.678333 0.927233 0.238706 O\n0.693302 0.946029 0.754016 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.627403085952374,
"density_atomic": 0.07676481596946244,
"volume": 1875.8593788238113,
"volume_molar": 7.844923073085524,
"formula_full": "Sr16 Ca16 Co28 Cu4 O80",
"formula_reduced": "Sr4Ca4Co7CuO20",
"formula_anonymous": "AB4C4D7E20",
"energy": -973.93355894,
"energy_per_atom": -6.763427492638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -873.10955894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9502837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.658000Z",
"spacegroup": 1
},
{
"id": "mp-1076678",
"created_at": "2022-09-04T14:45:14.615263Z",
"structure_string": "Sr24 Ca8 Co20 Cu12 O80\n1.0\n-0.050973 -0.012345 10.913723\n11.000072 0.011265 -0.050955\n-5.458354 15.708881 -5.447158\nSr Ca Co Cu O\n24 8 20 12 80\ndirect\n0.310910 0.056760 0.613491 Sr\n0.308220 0.559238 0.614955 Sr\n0.804651 0.062519 0.612772 Sr\n0.808882 0.555058 0.615077 Sr\n0.195891 0.438094 0.387990 Sr\n0.194828 0.442149 0.887229 Sr\n0.196750 0.939479 0.387435 Sr\n0.695020 0.438771 0.386333 Sr\n0.696300 0.442177 0.887712 Sr\n0.691190 0.941790 0.386064 Sr\n0.695115 0.940944 0.888578 Sr\n0.055510 0.297061 0.111648 Sr\n0.057308 0.303468 0.613493 Sr\n0.060419 0.807476 0.615241 Sr\n0.557954 0.301395 0.611655 Sr\n0.558074 0.808622 0.115343 Sr\n0.556666 0.805404 0.614154 Sr\n0.444331 0.194461 0.384794 Sr\n0.444603 0.193139 0.887968 Sr\n0.442673 0.696291 0.385208 Sr\n0.444473 0.698032 0.889541 Sr\n0.939884 0.192325 0.382881 Sr\n0.944449 0.194209 0.887080 Sr\n0.945678 0.698967 0.385550 Sr\n0.302433 0.060948 0.106790 Ca\n0.298098 0.565492 0.107553 Ca\n0.798212 0.058498 0.107059 Ca\n0.799567 0.565482 0.107799 Ca\n0.199155 0.939138 0.894354 Ca\n0.055749 0.794032 0.107365 Ca\n0.548594 0.288355 0.107181 Ca\n0.951483 0.707819 0.894043 Ca\n0.003429 0.999205 0.000651 Co\n0.001317 0.999733 0.499515 Co\n0.002711 0.500975 0.000675 Co\n0.002726 0.501240 0.503603 Co\n0.503235 0.000201 0.002756 Co\n0.500343 0.998825 0.499003 Co\n0.503200 0.498497 0.001281 Co\n0.502294 0.499726 0.500185 Co\n0.255799 0.248772 0.003856 Co\n0.256253 0.249866 0.507097 Co\n0.252323 0.754584 0.004586 Co\n0.254185 0.752323 0.505587 Co\n0.754757 0.249586 0.003500 Co\n0.748865 0.247808 0.497396 Co\n0.757277 0.753540 0.004793 Co\n0.754601 0.755710 0.507962 Co\n0.109717 0.087023 0.243412 Co\n0.106191 0.594414 0.245053 Co\n0.606866 0.588668 0.243313 Co\n0.851967 0.401344 0.243561 Co\n0.116790 0.098469 0.752726 Cu\n0.111993 0.607345 0.753820 Cu\n0.607921 0.099097 0.246509 Cu\n0.619497 0.101920 0.752296 Cu\n0.619969 0.602621 0.751315 Cu\n0.359609 0.403722 0.246469 Cu\n0.367063 0.401370 0.752354 Cu\n0.351679 0.904581 0.245262 Cu\n0.360993 0.900787 0.754474 Cu\n0.867640 0.405249 0.753623 Cu\n0.868826 0.899010 0.247124 Cu\n0.870159 0.896566 0.752096 Cu\n0.127174 0.131210 0.495446 O\n0.129219 0.126819 0.993277 O\n0.129319 0.627950 0.494356 O\n0.128286 0.630056 0.991823 O\n0.621625 0.125003 0.494844 O\n0.628995 0.133101 0.998919 O\n0.632496 0.628989 0.494955 O\n0.634079 0.628091 0.995290 O\n0.125530 0.388688 0.010179 O\n0.121193 0.383913 0.504171 O\n0.128385 0.884085 0.010105 O\n0.128491 0.877714 0.504305 O\n0.625160 0.386967 0.014492 O\n0.630891 0.373103 0.504130 O\n0.632714 0.884268 0.010093 O\n0.623889 0.879207 0.504045 O\n0.375423 0.116701 0.494947 O\n0.373800 0.113372 0.994819 O\n0.373163 0.619915 0.494506 O\n0.382612 0.613774 0.999180 O\n0.870156 0.126178 0.496095 O\n0.876681 0.114028 0.995822 O\n0.882463 0.615362 0.493806 O\n0.885323 0.617680 0.996762 O\n0.375885 0.375482 0.013044 O\n0.369788 0.370263 0.503089 O\n0.373486 0.874114 0.007966 O\n0.373319 0.870073 0.503319 O\n0.872191 0.380041 0.013401 O\n0.876571 0.374957 0.502260 O\n0.881541 0.873717 0.010006 O\n0.872833 0.870355 0.502669 O\n0.093345 0.090325 0.138615 O\n0.076000 0.078944 0.637307 O\n0.091832 0.601823 0.140248 O\n0.071501 0.585484 0.637752 O\n0.579073 0.088209 0.133308 O\n0.575954 0.084134 0.637370 O\n0.593377 0.599628 0.141671 O\n0.574098 0.585552 0.636162 O\n0.438535 0.420005 0.362846 O\n0.440884 0.413307 0.867618 O\n0.435056 0.920067 0.361391 O\n0.442468 0.916678 0.869079 O\n0.931956 0.409513 0.352137 O\n0.939249 0.412076 0.866154 O\n0.939642 0.921468 0.363795 O\n0.946852 0.907570 0.865501 O\n0.332110 0.288015 0.135823 O\n0.325032 0.299132 0.636577 O\n0.322576 0.791240 0.133326 O\n0.321765 0.802064 0.638290 O\n0.832409 0.283600 0.140621 O\n0.830834 0.309441 0.639416 O\n0.836744 0.789281 0.135634 O\n0.827047 0.799601 0.636420 O\n0.182457 0.189901 0.350443 O\n0.190887 0.203810 0.865114 O\n0.180897 0.697462 0.353055 O\n0.192023 0.709476 0.866853 O\n0.680967 0.195016 0.362543 O\n0.690106 0.202869 0.867365 O\n0.682920 0.691993 0.350595 O\n0.701321 0.701049 0.864608 O\n0.431637 0.059699 0.238437 O\n0.454262 0.046188 0.751831 O\n0.433624 0.558945 0.237562 O\n0.456649 0.553937 0.753330 O\n0.938945 0.055231 0.236966 O\n0.950759 0.054476 0.749956 O\n0.929427 0.555161 0.237699 O\n0.947496 0.575172 0.761804 O\n0.188547 0.443147 0.247957 O\n0.203521 0.457778 0.751442 O\n0.174293 0.926544 0.240717 O\n0.194825 0.935715 0.761239 O\n0.675932 0.427628 0.238725 O\n0.701591 0.446678 0.749306 O\n0.706465 0.957960 0.250284 O\n0.708163 0.951460 0.752797 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.970491887384362,
"density_atomic": 0.076361431380555,
"volume": 1885.768736868764,
"volume_molar": 7.886364426549374,
"formula_full": "Sr24 Ca8 Co20 Cu12 O80",
"formula_reduced": "Sr6Ca2Co5Cu3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -936.23415544,
"energy_per_atom": -6.501626079444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -848.51415544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.8166745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.193000Z",
"spacegroup": 1
},
{
"id": "mp-1199719",
"created_at": "2022-09-04T14:42:54.129994Z",
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"updated_at": "2021-11-28T01:35:55.108000Z",
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},
{
"id": "mp-1197746",
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}
]
}