HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12190",
"results": [
{
"id": "mp-1099865",
"created_at": "2022-09-04T14:41:50.178615Z",
"structure_string": "La28 Sm4 Mn32 O80\n1.0\n0.000546 -0.007370 11.518861\n11.868387 0.004012 0.000512\n-5.928676 15.703989 -5.769860\nLa Sm Mn O\n28 4 32 80\ndirect\n0.295635 0.064366 0.112673 La\n0.297517 0.063995 0.610912 La\n0.297473 0.564709 0.611457 La\n0.797271 0.064817 0.611477 La\n0.797962 0.564777 0.111117 La\n0.797513 0.564484 0.611764 La\n0.185632 0.433976 0.387824 La\n0.185801 0.435928 0.889573 La\n0.184348 0.934947 0.386642 La\n0.186498 0.936663 0.888681 La\n0.685547 0.435520 0.388104 La\n0.685318 0.935013 0.388055 La\n0.685036 0.936191 0.888653 La\n0.046076 0.296992 0.111638 La\n0.047174 0.297523 0.611609 La\n0.047070 0.796640 0.611195 La\n0.547194 0.295918 0.111281 La\n0.547776 0.298395 0.613400 La\n0.545337 0.797610 0.112400 La\n0.547522 0.796044 0.611069 La\n0.435808 0.203130 0.388352 La\n0.438437 0.204213 0.888646 La\n0.434046 0.702177 0.386438 La\n0.435502 0.702066 0.888841 La\n0.933946 0.201605 0.386460 La\n0.933741 0.203535 0.888748 La\n0.935068 0.702983 0.387464 La\n0.935673 0.701971 0.889185 La\n0.292720 0.566114 0.110694 Sm\n0.795196 0.065106 0.110394 Sm\n0.684303 0.434793 0.890284 Sm\n0.046728 0.796249 0.111738 Sm\n0.000934 0.999048 0.001508 Mn\n0.001017 0.000140 0.499543 Mn\n0.000583 0.500868 0.000676 Mn\n0.000979 0.499621 0.499508 Mn\n0.501601 0.000079 0.000872 Mn\n0.500630 0.999797 0.499487 Mn\n0.501252 0.501447 0.001411 Mn\n0.500960 0.499795 0.499740 Mn\n0.251811 0.251774 0.001412 Mn\n0.250472 0.249355 0.499300 Mn\n0.250166 0.750691 0.001037 Mn\n0.250925 0.749748 0.499473 Mn\n0.750948 0.249725 0.000655 Mn\n0.750878 0.250040 0.500079 Mn\n0.752427 0.750894 0.001196 Mn\n0.750605 0.749773 0.499428 Mn\n0.102568 0.097238 0.247078 Mn\n0.108045 0.100918 0.750842 Mn\n0.107929 0.600151 0.248456 Mn\n0.107389 0.599389 0.750553 Mn\n0.608205 0.098883 0.249006 Mn\n0.607785 0.101033 0.750456 Mn\n0.603637 0.599009 0.247515 Mn\n0.608497 0.599468 0.752475 Mn\n0.356079 0.401066 0.247943 Mn\n0.359084 0.400554 0.750748 Mn\n0.353939 0.897775 0.248057 Mn\n0.357622 0.900766 0.750442 Mn\n0.856483 0.399072 0.248953 Mn\n0.855848 0.400343 0.751968 Mn\n0.857004 0.899572 0.246739 Mn\n0.857908 0.900676 0.750915 Mn\n0.108771 0.116088 0.472174 O\n0.108578 0.117504 0.973526 O\n0.108842 0.616783 0.472808 O\n0.109622 0.617865 0.975709 O\n0.609008 0.116051 0.472317 O\n0.609226 0.116329 0.973436 O\n0.609184 0.617158 0.473798 O\n0.610239 0.614915 0.971776 O\n0.138299 0.386773 0.029786 O\n0.136522 0.383545 0.526844 O\n0.133932 0.881292 0.031684 O\n0.135771 0.883157 0.525351 O\n0.633542 0.381541 0.024552 O\n0.635753 0.383124 0.526510 O\n0.639076 0.886024 0.029305 O\n0.636522 0.883944 0.526438 O\n0.358698 0.105952 0.472723 O\n0.360600 0.108400 0.974074 O\n0.359381 0.606604 0.473335 O\n0.359233 0.607414 0.973794 O\n0.859636 0.107259 0.473765 O\n0.858423 0.105040 0.975034 O\n0.859389 0.606778 0.473136 O\n0.854805 0.602078 0.969794 O\n0.384716 0.400325 0.031127 O\n0.385487 0.391641 0.524845 O\n0.384371 0.894303 0.026702 O\n0.386823 0.892858 0.526961 O\n0.884271 0.392932 0.025152 O\n0.886074 0.393204 0.526541 O\n0.888552 0.897231 0.033878 O\n0.885571 0.892190 0.524912 O\n0.110428 0.125532 0.142216 O\n0.105941 0.122608 0.641335 O\n0.112486 0.625813 0.141598 O\n0.105889 0.622588 0.641650 O\n0.614852 0.122889 0.142280 O\n0.605816 0.123218 0.641179 O\n0.613256 0.624462 0.141781 O\n0.606521 0.621114 0.642703 O\n0.463783 0.378060 0.357343 O\n0.472331 0.377967 0.858105 O\n0.461687 0.877219 0.357993 O\n0.464508 0.877234 0.859356 O\n0.964132 0.376835 0.358308 O\n0.969115 0.376704 0.859063 O\n0.964045 0.877645 0.356719 O\n0.965904 0.877746 0.860089 O\n0.359920 0.266766 0.142121 O\n0.357084 0.268947 0.641438 O\n0.360087 0.765446 0.141772 O\n0.356020 0.769149 0.641577 O\n0.855701 0.266409 0.140638 O\n0.854135 0.269932 0.642176 O\n0.867536 0.766254 0.142338 O\n0.856398 0.769213 0.641773 O\n0.211785 0.228009 0.356697 O\n0.218733 0.232248 0.859155 O\n0.214995 0.731481 0.358143 O\n0.213973 0.731743 0.859388 O\n0.714467 0.231170 0.358162 O\n0.715324 0.233425 0.859281 O\n0.711608 0.729865 0.357279 O\n0.716619 0.733702 0.859809 O\n0.425464 0.065181 0.250091 O\n0.424806 0.067826 0.750186 O\n0.417510 0.568253 0.244273 O\n0.424037 0.568057 0.750005 O\n0.917307 0.068144 0.244570 O\n0.924670 0.068061 0.750553 O\n0.925844 0.566205 0.249634 O\n0.923939 0.566500 0.750574 O\n0.174056 0.432774 0.249923 O\n0.175878 0.432677 0.750415 O\n0.167892 0.927809 0.244568 O\n0.174388 0.932938 0.750238 O\n0.673450 0.433197 0.249542 O\n0.673753 0.432215 0.756140 O\n0.675449 0.931986 0.250044 O\n0.674484 0.933326 0.749754 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sm",
"density": 5.823822790859657,
"density_atomic": 0.06708075519974703,
"volume": 2146.6663511943148,
"volume_molar": 8.97744925808872,
"formula_full": "La28 Sm4 Mn32 O80",
"formula_reduced": "La7SmMn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1267.79200261,
"energy_per_atom": -8.804111129236112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1159.45600261,
"band_gap": 0.0363999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 159.0160936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.909000Z",
"spacegroup": 1
},
{
"id": "mp-1076090",
"created_at": "2022-09-04T14:48:08.234056Z",
"structure_string": "Ba4 Sr28 Fe32 O80\n1.0\n-0.002613 0.017978 11.248567\n11.582197 -0.007322 -0.002722\n-5.799755 15.781802 -5.597628\nBa Sr Fe O\n4 28 32 80\ndirect\n0.307863 0.063090 0.114060 Ba\n0.307865 0.562362 0.113636 Ba\n0.807423 0.063537 0.114050 Ba\n0.056407 0.801201 0.113298 Ba\n0.305803 0.064238 0.608799 Sr\n0.305631 0.563859 0.608560 Sr\n0.805685 0.063991 0.608439 Sr\n0.805717 0.561797 0.108395 Sr\n0.805652 0.563821 0.608371 Sr\n0.198128 0.437382 0.392321 Sr\n0.197545 0.435318 0.890449 Sr\n0.197896 0.936751 0.393382 Sr\n0.197421 0.935999 0.890183 Sr\n0.697267 0.436524 0.391588 Sr\n0.696319 0.434933 0.890229 Sr\n0.697501 0.936526 0.391872 Sr\n0.696119 0.936195 0.890381 Sr\n0.054591 0.296451 0.107388 Sr\n0.055804 0.294698 0.608815 Sr\n0.055597 0.794709 0.608533 Sr\n0.555138 0.295829 0.107559 Sr\n0.555898 0.294664 0.608900 Sr\n0.557065 0.794233 0.107916 Sr\n0.555899 0.794843 0.608856 Sr\n0.448217 0.206826 0.394547 Sr\n0.447709 0.205177 0.890246 Sr\n0.448952 0.706232 0.394287 Sr\n0.447316 0.704110 0.890075 Sr\n0.948653 0.207055 0.393774 Sr\n0.946113 0.204972 0.889870 Sr\n0.947976 0.705653 0.392743 Sr\n0.946226 0.703894 0.889993 Sr\n0.999354 0.997252 0.992193 Fe\n0.003770 0.999686 0.500111 Fe\n0.000258 0.497054 0.995580 Fe\n0.004107 0.500258 0.500250 Fe\n0.500550 0.997496 0.994733 Fe\n0.504396 0.999684 0.500137 Fe\n0.503268 0.498370 0.997092 Fe\n0.504281 0.499935 0.500359 Fe\n0.251743 0.247943 0.995790 Fe\n0.254084 0.250661 0.500184 Fe\n0.251669 0.747106 0.994019 Fe\n0.254173 0.750206 0.500549 Fe\n0.752917 0.250129 0.998139 Fe\n0.754303 0.250220 0.499893 Fe\n0.749760 0.746159 0.994582 Fe\n0.754420 0.750167 0.499868 Fe\n0.112351 0.094916 0.254642 Fe\n0.107362 0.089267 0.749287 Fe\n0.105782 0.587793 0.250912 Fe\n0.107330 0.588899 0.749136 Fe\n0.611952 0.091816 0.252751 Fe\n0.607488 0.089628 0.749568 Fe\n0.612820 0.590544 0.252333 Fe\n0.606947 0.588773 0.749086 Fe\n0.359573 0.410309 0.252426 Fe\n0.357502 0.410120 0.749494 Fe\n0.365060 0.911445 0.254437 Fe\n0.357213 0.910334 0.749251 Fe\n0.858017 0.412188 0.250542 Fe\n0.857204 0.410088 0.749298 Fe\n0.858052 0.907100 0.252482 Fe\n0.856872 0.910456 0.748875 Fe\n0.124443 0.122091 0.491807 O\n0.121176 0.121837 0.988727 O\n0.124494 0.622078 0.491678 O\n0.121615 0.619794 0.987291 O\n0.624673 0.122062 0.491842 O\n0.621256 0.122359 0.989126 O\n0.624559 0.621846 0.491737 O\n0.623266 0.620311 0.990250 O\n0.128043 0.373498 0.003607 O\n0.132937 0.378817 0.509432 O\n0.128400 0.874972 0.001185 O\n0.133367 0.878221 0.509421 O\n0.632352 0.378499 0.007527 O\n0.633340 0.378420 0.509297 O\n0.628024 0.873928 0.004498 O\n0.633766 0.878406 0.509735 O\n0.374482 0.119475 0.491974 O\n0.373111 0.118915 0.988590 O\n0.374397 0.619636 0.491832 O\n0.374366 0.619230 0.989316 O\n0.874474 0.119478 0.491779 O\n0.873487 0.119995 0.988727 O\n0.874474 0.619345 0.491689 O\n0.869920 0.616011 0.988267 O\n0.382843 0.376689 0.004279 O\n0.383744 0.381775 0.510401 O\n0.382078 0.876389 0.003800 O\n0.382938 0.880935 0.509681 O\n0.880934 0.379083 0.006023 O\n0.883514 0.381377 0.509594 O\n0.877905 0.877229 0.001524 O\n0.883438 0.881162 0.509845 O\n0.076650 0.097212 0.143527 O\n0.081575 0.096428 0.640392 O\n0.072835 0.586420 0.139270 O\n0.081578 0.596453 0.640336 O\n0.576335 0.098253 0.142524 O\n0.581617 0.096437 0.640529 O\n0.582770 0.595911 0.142188 O\n0.581632 0.596530 0.640383 O\n0.440654 0.401298 0.361009 O\n0.441367 0.404087 0.858660 O\n0.444622 0.900754 0.362493 O\n0.440588 0.904092 0.858534 O\n0.941465 0.403589 0.359358 O\n0.939602 0.403369 0.858376 O\n0.940712 0.901261 0.361671 O\n0.940081 0.904308 0.858137 O\n0.331639 0.305569 0.139648 O\n0.331411 0.294060 0.640459 O\n0.333733 0.805840 0.141416 O\n0.331432 0.793935 0.640327 O\n0.831119 0.303625 0.138914 O\n0.831485 0.294037 0.640328 O\n0.824392 0.795288 0.140792 O\n0.831496 0.793873 0.640302 O\n0.194018 0.211894 0.363042 O\n0.190676 0.204917 0.858354 O\n0.191173 0.705675 0.359246 O\n0.191395 0.704756 0.858129 O\n0.696284 0.208331 0.361581 O\n0.689897 0.205455 0.858650 O\n0.695667 0.707638 0.361312 O\n0.688989 0.704403 0.858494 O\n0.449421 0.059946 0.260953 O\n0.436706 0.058119 0.749264 O\n0.448413 0.558236 0.260009 O\n0.436472 0.557910 0.748974 O\n0.948313 0.054075 0.259383 O\n0.936692 0.058218 0.749139 O\n0.935497 0.561793 0.252054 O\n0.936802 0.558016 0.749173 O\n0.187764 0.440911 0.250808 O\n0.186818 0.441094 0.749567 O\n0.200402 0.953395 0.259138 O\n0.186701 0.941140 0.749250 O\n0.687532 0.440052 0.250394 O\n0.686696 0.441206 0.749459 O\n0.688420 0.942120 0.250532 O\n0.686671 0.941338 0.749527 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sr",
"density": 4.900308684627221,
"density_atomic": 0.0700119975321882,
"volume": 2056.7903370246736,
"volume_molar": 8.601583974562795,
"formula_full": "Ba4 Sr28 Fe32 O80",
"formula_reduced": "BaSr7(Fe2O5)4",
"formula_anonymous": "AB7C8D20",
"energy": -1061.01569628,
"energy_per_atom": -7.368164557499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -933.86369628,
"band_gap": 0.7341000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 159.7030113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.155000Z",
"spacegroup": 1
},
{
"id": "mp-1076761",
"created_at": "2022-09-04T14:44:17.406942Z",
"structure_string": "Sr24 Ca8 Fe32 O80\n1.0\n0.004408 -0.013246 11.159865\n11.535419 0.005659 0.004527\n-5.762169 15.514097 -5.600948\nSr Ca Fe O\n24 8 32 80\ndirect\n0.306109 0.063654 0.608525 Sr\n0.305996 0.563914 0.608956 Sr\n0.806313 0.064283 0.609252 Sr\n0.806918 0.564104 0.610262 Sr\n0.196620 0.435439 0.390211 Sr\n0.196947 0.436655 0.892564 Sr\n0.196151 0.935394 0.389114 Sr\n0.696377 0.435649 0.389543 Sr\n0.698174 0.437203 0.892637 Sr\n0.696624 0.935372 0.390189 Sr\n0.697915 0.935955 0.892625 Sr\n0.056011 0.293506 0.109404 Sr\n0.056431 0.294793 0.609069 Sr\n0.056657 0.795900 0.610224 Sr\n0.555865 0.294844 0.608484 Sr\n0.555340 0.794342 0.109224 Sr\n0.556132 0.795148 0.608795 Sr\n0.445906 0.203520 0.388455 Sr\n0.447231 0.205623 0.892682 Sr\n0.445514 0.703694 0.388575 Sr\n0.446702 0.705993 0.892445 Sr\n0.945474 0.203652 0.388483 Sr\n0.947680 0.205593 0.892485 Sr\n0.946082 0.703654 0.388820 Sr\n0.303490 0.066354 0.104298 Ca\n0.303357 0.566895 0.105303 Ca\n0.803294 0.066582 0.105080 Ca\n0.803685 0.567198 0.105382 Ca\n0.199489 0.934241 0.896403 Ca\n0.054778 0.788127 0.104796 Ca\n0.554991 0.288393 0.105853 Ca\n0.950384 0.712321 0.896253 Ca\n0.007381 0.999774 0.002836 Fe\n0.004228 0.999687 0.499701 Fe\n0.006211 0.502834 0.002786 Fe\n0.003644 0.500234 0.499915 Fe\n0.506020 0.002163 0.003019 Fe\n0.503904 0.999976 0.499681 Fe\n0.507307 0.501289 0.004831 Fe\n0.504467 0.500137 0.499847 Fe\n0.257139 0.250843 0.002997 Fe\n0.253813 0.249531 0.499582 Fe\n0.254504 0.751678 0.002124 Fe\n0.253601 0.749878 0.499772 Fe\n0.755857 0.252062 0.003895 Fe\n0.754049 0.250177 0.499812 Fe\n0.758266 0.751492 0.002973 Fe\n0.754217 0.749497 0.499956 Fe\n0.103875 0.085552 0.245580 Fe\n0.108984 0.088982 0.752805 Fe\n0.104621 0.590740 0.246913 Fe\n0.106710 0.594639 0.752836 Fe\n0.604530 0.090630 0.247150 Fe\n0.607978 0.090168 0.750933 Fe\n0.603839 0.585671 0.245980 Fe\n0.609956 0.591181 0.751177 Fe\n0.356904 0.409227 0.246777 Fe\n0.357991 0.410645 0.751086 Fe\n0.352217 0.908254 0.245538 Fe\n0.356417 0.910212 0.752415 Fe\n0.852534 0.408359 0.245777 Fe\n0.859102 0.413663 0.752601 Fe\n0.857076 0.909360 0.246825 Fe\n0.860267 0.907859 0.751631 Fe\n0.123567 0.121768 0.490555 O\n0.127531 0.116765 0.988980 O\n0.123575 0.621744 0.490759 O\n0.121851 0.625106 0.990075 O\n0.623897 0.121916 0.490619 O\n0.625376 0.124283 0.993757 O\n0.623914 0.621723 0.490539 O\n0.627447 0.621578 0.992562 O\n0.138268 0.382625 0.013956 O\n0.132554 0.377840 0.508438 O\n0.135655 0.879065 0.012489 O\n0.132805 0.877933 0.508789 O\n0.636845 0.380455 0.015880 O\n0.633078 0.378165 0.508812 O\n0.638675 0.882526 0.013785 O\n0.632652 0.877764 0.508339 O\n0.373638 0.118797 0.490227 O\n0.373956 0.118085 0.991435 O\n0.373689 0.619150 0.490572 O\n0.373366 0.618085 0.992049 O\n0.874039 0.119106 0.490839 O\n0.874621 0.117485 0.992012 O\n0.874010 0.619090 0.490615 O\n0.878146 0.622430 0.991232 O\n0.388072 0.383200 0.016301 O\n0.382623 0.380353 0.508146 O\n0.381669 0.886589 0.012252 O\n0.382837 0.880441 0.508344 O\n0.883594 0.386880 0.013912 O\n0.882912 0.380656 0.508429 O\n0.889041 0.881111 0.014069 O\n0.882855 0.880396 0.508359 O\n0.088578 0.098373 0.138770 O\n0.083333 0.094410 0.641505 O\n0.087097 0.605095 0.139586 O\n0.079825 0.596244 0.640767 O\n0.586354 0.104827 0.139905 O\n0.581724 0.096146 0.640105 O\n0.588021 0.599732 0.139485 O\n0.581906 0.596417 0.639970 O\n0.441678 0.405408 0.358516 O\n0.442574 0.403150 0.861448 O\n0.439058 0.905709 0.357671 O\n0.445272 0.903409 0.862069 O\n0.939093 0.405765 0.357773 O\n0.942645 0.401365 0.861441 O\n0.941728 0.905469 0.358665 O\n0.945584 0.895114 0.860668 O\n0.334940 0.282991 0.140396 O\n0.331468 0.294002 0.640241 O\n0.332535 0.782596 0.139714 O\n0.330002 0.794709 0.640987 O\n0.833975 0.282305 0.140363 O\n0.833804 0.296964 0.641383 O\n0.836319 0.783535 0.140700 O\n0.831980 0.793358 0.639840 O\n0.188955 0.201794 0.357507 O\n0.193195 0.210060 0.861479 O\n0.188376 0.705120 0.358927 O\n0.193894 0.716076 0.861219 O\n0.688584 0.205254 0.359092 O\n0.692310 0.207572 0.861526 O\n0.689120 0.701837 0.357616 O\n0.697528 0.707451 0.861484 O\n0.427620 0.056549 0.240350 O\n0.435749 0.058660 0.750885 O\n0.427441 0.558611 0.240870 O\n0.437810 0.560015 0.751367 O\n0.927558 0.058763 0.240869 O\n0.936267 0.058689 0.751475 O\n0.927797 0.556697 0.240499 O\n0.936637 0.568788 0.758791 O\n0.185540 0.442268 0.248609 O\n0.186277 0.444568 0.751593 O\n0.176413 0.931449 0.241784 O\n0.186047 0.939728 0.758531 O\n0.676580 0.431525 0.241892 O\n0.685836 0.440309 0.750438 O\n0.685645 0.942210 0.248642 O\n0.688329 0.941413 0.751319 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Sr",
"density": 4.566136215310208,
"density_atomic": 0.07211916307653368,
"volume": 1996.6953838217112,
"volume_molar": 8.35026434459484,
"formula_full": "Sr24 Ca8 Fe32 O80",
"formula_reduced": "Sr3Ca(Fe2O5)2",
"formula_anonymous": "AB3C4D10",
"energy": -1065.95575431,
"energy_per_atom": -7.402470516041666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -938.80375431,
"band_gap": 0.7409999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 159.7345242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.419000Z",
"spacegroup": 1
},
{
"id": "mp-683963",
"created_at": "2022-09-04T14:40:54.352127Z",
"structure_string": "Gd24 Ru8 O56\n1.0\n7.440500 0.000000 0.000000\n0.000000 10.666097 0.000000\n0.000000 0.000000 14.783660\nGd Ru O\n24 8 56\ndirect\n0.250002 0.729435 0.471947 Gd\n0.743109 0.717366 0.272833 Gd\n0.249998 0.729435 0.971947 Gd\n0.243109 0.217366 0.227167 Gd\n0.256891 0.217366 0.727167 Gd\n0.750002 0.229435 0.028053 Gd\n0.755308 0.269506 0.777459 Gd\n0.756891 0.717366 0.772833 Gd\n0.763596 0.779841 0.021555 Gd\n0.003625 0.007243 0.388650 Gd\n0.255308 0.769506 0.722541 Gd\n0.503625 0.507243 0.111350 Gd\n0.004151 0.490683 0.138368 Gd\n0.244692 0.769506 0.222541 Gd\n0.504151 0.990683 0.361632 Gd\n0.996375 0.507243 0.611350 Gd\n0.263596 0.279841 0.478445 Gd\n0.744692 0.269506 0.277459 Gd\n0.736404 0.779841 0.521555 Gd\n0.995849 0.990683 0.861632 Gd\n0.495849 0.490683 0.638368 Gd\n0.749998 0.229435 0.528053 Gd\n0.236404 0.279841 0.978445 Gd\n0.496375 0.007243 0.888650 Gd\n0.497483 0.499757 0.373024 Ru\n0.997483 0.999757 0.126976 Ru\n0.998449 0.498166 0.375588 Ru\n0.002517 0.499757 0.873024 Ru\n0.498449 0.998166 0.124412 Ru\n0.001551 0.998166 0.624412 Ru\n0.502517 0.999757 0.626976 Ru\n0.501551 0.498166 0.875588 Ru\n0.957320 0.626744 0.468931 O\n0.266539 0.633842 0.605740 O\n0.733461 0.133842 0.394260 O\n0.265042 0.368590 0.118733 O\n0.233461 0.633842 0.105740 O\n0.037149 0.368062 0.279859 O\n0.958924 0.105645 0.237289 O\n0.542680 0.626744 0.968931 O\n0.042680 0.126744 0.531069 O\n0.541076 0.105645 0.737289 O\n0.465838 0.871273 0.029506 O\n0.234958 0.368590 0.618733 O\n0.458924 0.605645 0.262711 O\n0.462851 0.368062 0.779859 O\n0.537149 0.868062 0.220141 O\n0.959886 0.396275 0.984655 O\n0.964684 0.123890 0.719854 O\n0.741342 0.630073 0.631384 O\n0.034162 0.871273 0.529506 O\n0.457320 0.126744 0.031069 O\n0.241342 0.130073 0.868616 O\n0.955950 0.656104 0.938102 O\n0.750994 0.490958 0.830703 O\n0.250994 0.990958 0.669297 O\n0.762421 0.366036 0.643890 O\n0.950895 0.848627 0.194188 O\n0.041076 0.605645 0.762711 O\n0.534162 0.371273 0.970494 O\n0.540114 0.396275 0.484655 O\n0.251149 0.507376 0.918984 O\n0.965838 0.371273 0.470494 O\n0.748851 0.007376 0.081016 O\n0.049105 0.348627 0.805812 O\n0.249006 0.990958 0.169297 O\n0.035316 0.623890 0.280146 O\n0.544050 0.656104 0.438102 O\n0.758658 0.630073 0.131384 O\n0.734958 0.868590 0.881267 O\n0.459886 0.896275 0.515345 O\n0.262421 0.866035 0.856110 O\n0.044050 0.156104 0.061898 O\n0.455950 0.156104 0.561898 O\n0.258658 0.130073 0.368616 O\n0.749006 0.490958 0.330703 O\n0.962851 0.868062 0.720141 O\n0.248851 0.507376 0.418984 O\n0.535316 0.123890 0.219854 O\n0.549105 0.848627 0.694188 O\n0.040114 0.896275 0.015345 O\n0.766539 0.133842 0.894260 O\n0.237579 0.866035 0.356110 O\n0.464684 0.623890 0.780146 O\n0.737579 0.366036 0.143890 O\n0.751149 0.007376 0.581016 O\n0.450895 0.348627 0.305812 O\n0.765042 0.868590 0.381267 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Gd",
"Ru",
"O"
],
"chemical_system": "Gd-O-Ru",
"density": 7.753954358907234,
"density_atomic": 0.0750054906345634,
"volume": 1173.2474416939363,
"volume_molar": 8.028933227489519,
"formula_full": "Gd24 Ru8 O56",
"formula_reduced": "Gd3RuO7",
"formula_anonymous": "AB3C7",
"energy": -963.45091227,
"energy_per_atom": -10.94830582125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -924.97891227,
"band_gap": 0.1542000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 159.947211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.217000Z",
"spacegroup": 33
},
{
"id": "mp-1245019",
"created_at": "2022-09-04T14:40:54.679383Z",
"structure_string": "Fe32 O48\n1.0\n9.226614 0.156755 -0.721292\n0.204067 10.273743 0.336067\n-0.716509 0.302489 10.854950\nFe O\n32 48\ndirect\n0.495922 0.030207 0.876626 Fe\n0.179935 0.129283 0.996243 Fe\n0.538764 0.743641 0.865366 Fe\n0.075567 0.599882 0.565483 Fe\n0.035782 0.882113 0.064493 Fe\n0.829893 0.193956 0.940101 Fe\n0.281447 0.071612 0.568921 Fe\n0.697351 0.550683 0.657271 Fe\n0.975139 0.065263 0.766352 Fe\n0.716268 0.763147 0.446215 Fe\n0.724284 0.032334 0.384822 Fe\n0.677799 0.971075 0.673196 Fe\n0.309759 0.627855 0.058340 Fe\n0.182043 0.947394 0.326564 Fe\n0.005694 0.362080 0.187192 Fe\n0.018706 0.385197 0.756155 Fe\n0.923042 0.677416 0.234679 Fe\n0.854700 0.543420 0.971392 Fe\n0.331566 0.323882 0.201028 Fe\n0.346394 0.271779 0.751130 Fe\n0.431514 0.919907 0.192592 Fe\n0.839376 0.473796 0.434997 Fe\n0.365807 0.549581 0.730288 Fe\n0.596216 0.394373 0.950605 Fe\n0.572713 0.178071 0.124601 Fe\n0.754021 0.943566 0.136040 Fe\n0.031542 0.893090 0.585373 Fe\n0.408385 0.758349 0.514252 Fe\n0.191936 0.800854 0.846553 Fe\n0.109621 0.292742 0.445061 Fe\n0.630000 0.243302 0.631165 Fe\n0.524575 0.625063 0.270068 Fe\n0.329790 0.156565 0.893967 O\n0.284788 0.605723 0.563864 O\n0.981081 0.544102 0.126695 O\n0.545132 0.641484 0.446100 O\n0.438048 0.155822 0.241061 O\n0.239960 0.889314 0.527199 O\n0.824414 0.358045 0.026493 O\n0.913280 0.335568 0.339850 O\n0.866518 0.500751 0.798164 O\n0.590865 0.864851 0.544965 O\n0.650848 0.580693 0.947883 O\n0.895981 0.040432 0.041917 O\n0.369409 0.518846 0.205586 O\n0.161369 0.111976 0.401841 O\n0.488218 0.355225 0.080061 O\n0.153292 0.280953 0.090830 O\n0.019933 0.225949 0.862510 O\n0.132393 0.726733 0.001932 O\n0.219306 0.423985 0.779053 O\n0.881375 0.917983 0.697432 O\n0.753269 0.112065 0.229137 O\n0.478516 0.108189 0.692159 O\n0.673614 0.116857 0.521997 O\n0.353921 0.634296 0.886947 O\n0.833199 0.630866 0.560788 O\n0.876356 0.895603 0.447672 O\n0.008906 0.596520 0.394761 O\n0.695505 0.400365 0.557986 O\n0.360967 0.842468 0.337530 O\n0.775471 0.153474 0.758106 O\n0.103302 0.061770 0.645635 O\n0.010740 0.408615 0.575984 O\n0.738097 0.605116 0.296458 O\n0.644111 0.883357 0.287291 O\n0.098477 0.734462 0.692051 O\n0.622006 0.198300 0.943846 O\n0.455196 0.744788 0.124129 O\n0.277365 0.264051 0.577418 O\n0.512380 0.392103 0.763013 O\n0.188514 0.369323 0.308751 O\n0.646753 0.899549 0.839009 O\n0.036515 0.839926 0.247710 O\n0.374661 0.879899 0.841115 O\n0.220935 0.989208 0.137377 O\n0.835385 0.785403 0.081129 O\n0.546489 0.994525 0.063559 O\n0.099650 0.966255 0.903182 O\n0.535375 0.661691 0.702153 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.150213119373599,
"density_atomic": 0.07825615041532062,
"volume": 1022.2838661935763,
"volume_molar": 7.695421673618402,
"formula_full": "Fe32 O48",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -622.0179381300001,
"energy_per_atom": -7.775224226625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.84993813,
"band_gap": 1.1378,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 159.9960456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.301000Z",
"spacegroup": 1
},
{
"id": "mp-1208968",
"created_at": "2022-09-04T14:47:58.282944Z",
"structure_string": "Sr2 Zn4 Fe32 O54\n1.0\n3.004891 -5.204624 0.000000\n3.004891 5.204624 0.000000\n0.000000 0.000000 33.285146\nSr Zn Fe O\n2 4 32 54\ndirect\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.000000 0.000000 0.057557 Zn\n0.000000 0.000000 0.942443 Zn\n0.000000 0.000000 0.557557 Zn\n0.000000 0.000000 0.442443 Zn\n0.333333 0.666667 0.594638 Fe\n0.666667 0.333333 0.405362 Fe\n0.666667 0.333333 0.094638 Fe\n0.333333 0.666667 0.905362 Fe\n0.163867 0.327734 0.151262 Fe\n0.836133 0.672266 0.848738 Fe\n0.672266 0.836133 0.151262 Fe\n0.836133 0.672266 0.651262 Fe\n0.327734 0.163867 0.848738 Fe\n0.163867 0.327734 0.348738 Fe\n0.163867 0.836133 0.151262 Fe\n0.327734 0.163867 0.651262 Fe\n0.836133 0.163867 0.848738 Fe\n0.672266 0.836133 0.348738 Fe\n0.836133 0.163867 0.651262 Fe\n0.163867 0.836133 0.348738 Fe\n0.333333 0.666667 0.250000 Fe\n0.666667 0.333333 0.750000 Fe\n0.333333 0.666667 0.074010 Fe\n0.666667 0.333333 0.925990 Fe\n0.666667 0.333333 0.574010 Fe\n0.333333 0.666667 0.425990 Fe\n0.333333 0.666667 0.708732 Fe\n0.666667 0.333333 0.291268 Fe\n0.666667 0.333333 0.208732 Fe\n0.333333 0.666667 0.791268 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.180404 0.360808 0.034878 O\n0.819596 0.639192 0.965122 O\n0.639192 0.819596 0.034878 O\n0.819596 0.639192 0.534878 O\n0.360808 0.180404 0.965122 O\n0.180404 0.360808 0.465122 O\n0.180404 0.819596 0.034878 O\n0.360808 0.180404 0.534878 O\n0.819596 0.180404 0.965122 O\n0.639192 0.819596 0.465122 O\n0.819596 0.180404 0.534878 O\n0.180404 0.819596 0.465122 O\n0.515483 0.030967 0.250000 O\n0.484517 0.969033 0.750000 O\n0.969033 0.484517 0.250000 O\n0.030967 0.515483 0.750000 O\n0.515483 0.484517 0.250000 O\n0.484517 0.515483 0.750000 O\n0.162729 0.325458 0.680640 O\n0.837271 0.674542 0.319360 O\n0.674542 0.837271 0.680640 O\n0.837271 0.674542 0.180640 O\n0.325458 0.162729 0.319360 O\n0.162729 0.325458 0.819360 O\n0.162729 0.837271 0.680640 O\n0.325458 0.162729 0.180640 O\n0.837271 0.162729 0.319360 O\n0.674542 0.837271 0.819360 O\n0.837271 0.162729 0.180640 O\n0.162729 0.837271 0.819360 O\n0.333333 0.666667 0.534718 O\n0.666667 0.333333 0.465282 O\n0.666667 0.333333 0.034718 O\n0.333333 0.666667 0.965282 O\n0.488749 0.977497 0.110600 O\n0.511251 0.022503 0.889400 O\n0.022503 0.511251 0.110600 O\n0.511251 0.022503 0.610600 O\n0.977497 0.488749 0.889400 O\n0.488749 0.977497 0.389400 O\n0.488749 0.511251 0.110600 O\n0.977497 0.488749 0.610600 O\n0.511251 0.488749 0.889400 O\n0.022503 0.511251 0.389400 O\n0.511251 0.488749 0.610600 O\n0.488749 0.511251 0.389400 O\n0.000000 0.000000 0.116312 O\n0.000000 0.000000 0.883688 O\n0.000000 0.000000 0.616312 O\n0.000000 0.000000 0.383688 O\n0.333333 0.666667 0.180391 O\n0.666667 0.333333 0.819609 O\n0.666667 0.333333 0.680391 O\n0.333333 0.666667 0.319609 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-Zn",
"density": 4.925059407867244,
"density_atomic": 0.08836683136153635,
"volume": 1041.114619393777,
"volume_molar": 6.814933462264295,
"formula_full": "Sr2 Zn4 Fe32 O54",
"formula_reduced": "SrZn2Fe16O27",
"formula_anonymous": "AB2C16D27",
"energy": -705.86195262,
"energy_per_atom": -7.672412528478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.57195262,
"band_gap": 0.9206,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 160.0001378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.857000Z",
"spacegroup": 194
},
{
"id": "mp-765297",
"created_at": "2022-09-04T14:45:41.997486Z",
"structure_string": "Mn32 As16 H16 O80\n1.0\n13.830990 0.000000 0.000000\n0.000000 10.387185 0.000000\n0.000000 4.208352 12.280619\nMn As H O\n32 16 16 80\ndirect\n0.675420 0.027816 0.110044 Mn\n0.179759 0.041748 0.078495 Mn\n0.824580 0.027816 0.610044 Mn\n0.320241 0.041748 0.578495 Mn\n0.479484 0.193437 0.311605 Mn\n0.993618 0.216789 0.300956 Mn\n0.750526 0.287318 0.197471 Mn\n0.266530 0.299969 0.186555 Mn\n0.020516 0.193437 0.811605 Mn\n0.506382 0.216789 0.800956 Mn\n0.569631 0.526697 0.100640 Mn\n0.749474 0.287318 0.697471 Mn\n0.233470 0.299969 0.686555 Mn\n0.073498 0.548093 0.086537 Mn\n0.573498 0.451907 0.413463 Mn\n0.069631 0.473303 0.399360 Mn\n0.930369 0.526697 0.600640 Mn\n0.426502 0.548093 0.586537 Mn\n0.926502 0.451907 0.913463 Mn\n0.766530 0.700031 0.313445 Mn\n0.250526 0.712682 0.302529 Mn\n0.430369 0.473303 0.899360 Mn\n0.493618 0.783211 0.199044 Mn\n0.979484 0.806563 0.188395 Mn\n0.733470 0.700031 0.813445 Mn\n0.249474 0.712682 0.802529 Mn\n0.006382 0.783211 0.699044 Mn\n0.520516 0.806563 0.688395 Mn\n0.679759 0.958252 0.421505 Mn\n0.175420 0.972184 0.389956 Mn\n0.820241 0.958252 0.921505 Mn\n0.324580 0.972184 0.889956 Mn\n0.422425 0.113858 0.073979 As\n0.928291 0.120519 0.074802 As\n0.077575 0.113858 0.573979 As\n0.571709 0.120519 0.574802 As\n0.822155 0.379963 0.423606 As\n0.324297 0.383456 0.424938 As\n0.824297 0.616544 0.075062 As\n0.322155 0.620037 0.076394 As\n0.677845 0.379963 0.923606 As\n0.175703 0.383456 0.924938 As\n0.675703 0.616544 0.575062 As\n0.177845 0.620037 0.576394 As\n0.428291 0.879481 0.425198 As\n0.922425 0.886142 0.426021 As\n0.071709 0.879481 0.925198 As\n0.577575 0.886142 0.926021 As\n0.787585 0.034045 0.261111 H\n0.581232 0.268262 0.140750 H\n0.712415 0.034045 0.761111 H\n0.158570 0.227867 0.354123 H\n0.918768 0.268262 0.640750 H\n0.341430 0.227867 0.854123 H\n0.962099 0.466663 0.242368 H\n0.462099 0.533337 0.257632 H\n0.537901 0.466663 0.742368 H\n0.037901 0.533337 0.757632 H\n0.658570 0.772133 0.145877 H\n0.081232 0.731738 0.359250 H\n0.841430 0.772133 0.645877 H\n0.287585 0.965955 0.238889 H\n0.418768 0.731738 0.859250 H\n0.212415 0.965955 0.738889 H\n0.836783 0.009741 0.068890 O\n0.331027 0.022194 0.040372 O\n0.517835 0.005085 0.122980 O\n0.028391 0.016355 0.116682 O\n0.721055 0.066938 0.258288 O\n0.384716 0.167302 0.181267 O\n0.663217 0.009741 0.568890 O\n0.168973 0.022194 0.540372 O\n0.982165 0.005085 0.622980 O\n0.471609 0.016355 0.616682 O\n0.704274 0.251887 0.042804 O\n0.903400 0.203745 0.166325 O\n0.206474 0.254554 0.042874 O\n0.156908 0.192258 0.293041 O\n0.778945 0.066938 0.758288 O\n0.584480 0.306877 0.200005 O\n0.552399 0.238220 0.447264 O\n0.045383 0.248459 0.461418 O\n0.847967 0.309563 0.323318 O\n0.115284 0.167302 0.681267 O\n0.358572 0.320924 0.322008 O\n0.795726 0.251887 0.542804 O\n0.596600 0.203745 0.666325 O\n0.293526 0.254554 0.542874 O\n0.343092 0.192258 0.793041 O\n0.029538 0.437220 0.247094 O\n0.413971 0.516452 0.057935 O\n0.919931 0.528524 0.046551 O\n0.728092 0.508486 0.120133 O\n0.224306 0.511089 0.119909 O\n0.915520 0.306877 0.700005 O\n0.947601 0.238220 0.947264 O\n0.454617 0.248459 0.961418 O\n0.724306 0.488911 0.380091 O\n0.652033 0.309563 0.823318 O\n0.228092 0.491514 0.379867 O\n0.141428 0.320924 0.822008 O\n0.419931 0.471476 0.453449 O\n0.913971 0.483548 0.442065 O\n0.529538 0.562780 0.252906 O\n0.470462 0.437220 0.747094 O\n0.086029 0.516452 0.557935 O\n0.580069 0.528524 0.546551 O\n0.858572 0.679076 0.177992 O\n0.771908 0.508486 0.620133 O\n0.347967 0.690437 0.176682 O\n0.275694 0.511089 0.619909 O\n0.545383 0.751541 0.038582 O\n0.052399 0.761780 0.052736 O\n0.084480 0.693123 0.299995 O\n0.775694 0.488911 0.880091 O\n0.271908 0.491514 0.879867 O\n0.080069 0.471476 0.953449 O\n0.586029 0.483548 0.942065 O\n0.970462 0.562780 0.752906 O\n0.656908 0.807742 0.206959 O\n0.706474 0.745446 0.457126 O\n0.403400 0.796255 0.333675 O\n0.204274 0.748113 0.457196 O\n0.641428 0.679076 0.677992 O\n0.884716 0.832698 0.318733 O\n0.152033 0.690437 0.676682 O\n0.954617 0.751541 0.538582 O\n0.447601 0.761780 0.552736 O\n0.415520 0.693123 0.799995 O\n0.221055 0.933062 0.241712 O\n0.843092 0.807742 0.706959 O\n0.793526 0.745446 0.957126 O\n0.096600 0.796255 0.833675 O\n0.295726 0.748113 0.957196 O\n0.528391 0.983645 0.383318 O\n0.017835 0.994915 0.377020 O\n0.831027 0.977806 0.459628 O\n0.336783 0.990259 0.431110 O\n0.615284 0.832698 0.818733 O\n0.278945 0.933062 0.741712 O\n0.971609 0.983645 0.883318 O\n0.482165 0.994915 0.877020 O\n0.668973 0.977806 0.959628 O\n0.163217 0.990259 0.931110 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Mn",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mn-O",
"density": 4.002736137459675,
"density_atomic": 0.0816189682093287,
"volume": 1764.2957655465855,
"volume_molar": 7.378359334995483,
"formula_full": "Mn32 As16 H16 O80",
"formula_reduced": "Mn2AsHO5",
"formula_anonymous": "ABC2D5",
"energy": -1086.1699127000002,
"energy_per_atom": -7.542846615972223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -977.8339127,
"band_gap": 1.654,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 160.0501112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.991000Z",
"spacegroup": 14
},
{
"id": "mp-1245168",
"created_at": "2022-09-04T14:41:52.560415Z",
"structure_string": "Fe40 O40\n1.0\n10.500744 0.012094 -0.156171\n0.017604 11.036254 -0.128963\n-0.156221 -0.116272 9.926057\nFe O\n40 40\ndirect\n0.184539 0.629777 0.714257 Fe\n0.203915 0.823620 0.039676 Fe\n0.771731 0.093145 0.646901 Fe\n0.043744 0.913234 0.786963 Fe\n0.008351 0.906437 0.214089 Fe\n0.011831 0.052150 0.544551 Fe\n0.125641 0.622370 0.214732 Fe\n0.785760 0.907335 0.411650 Fe\n0.219935 0.400364 0.099861 Fe\n0.320325 0.391868 0.686579 Fe\n0.717886 0.561379 0.949169 Fe\n0.534826 0.538633 0.645326 Fe\n0.327925 0.909157 0.807937 Fe\n0.536482 0.079766 0.429293 Fe\n0.907456 0.265966 0.431754 Fe\n0.951600 0.345930 0.044527 Fe\n0.808459 0.387623 0.718749 Fe\n0.489210 0.948793 0.032438 Fe\n0.492505 0.182202 0.773752 Fe\n0.377655 0.590493 0.352921 Fe\n0.709336 0.793398 0.131537 Fe\n0.503093 0.836978 0.568780 Fe\n0.755361 0.829379 0.799883 Fe\n0.074859 0.285731 0.756737 Fe\n0.963713 0.496557 0.525259 Fe\n0.979306 0.744407 0.446433 Fe\n0.758013 0.651048 0.595153 Fe\n0.241090 0.146063 0.945483 Fe\n0.447587 0.664554 0.079394 Fe\n0.774738 0.112832 0.244473 Fe\n0.986575 0.673506 0.984602 Fe\n0.482303 0.334079 0.462963 Fe\n0.713659 0.237407 0.965161 Fe\n0.186057 0.371278 0.446428 Fe\n0.474668 0.409802 0.935708 Fe\n0.701724 0.542373 0.317516 Fe\n0.203263 0.115924 0.281244 Fe\n0.369748 0.871153 0.282585 Fe\n0.463575 0.195418 0.180992 Fe\n0.274102 0.094972 0.606156 Fe\n0.122537 0.416091 0.627524 O\n0.518381 0.370128 0.753888 O\n0.075196 0.639512 0.549116 O\n0.792154 0.705747 0.414332 O\n0.548517 0.868712 0.189531 O\n0.423261 0.062830 0.905575 O\n0.997922 0.912186 0.422192 O\n0.614557 0.755092 0.690811 O\n0.637677 0.611780 0.129759 O\n0.827449 0.098995 0.449902 O\n0.535962 0.497474 0.431136 O\n0.874255 0.931956 0.704847 O\n0.098542 0.195771 0.425380 O\n0.388049 0.802952 0.960418 O\n0.363080 0.937320 0.620288 O\n0.231844 0.467800 0.293188 O\n0.841106 0.429539 0.394901 O\n0.611916 0.195323 0.314561 O\n0.907200 0.245717 0.657468 O\n0.683365 0.140984 0.809223 O\n0.807323 0.733070 0.961529 O\n0.187380 0.940397 0.205214 O\n0.845673 0.201142 0.095656 O\n0.279724 0.233297 0.142473 O\n0.354725 0.496962 0.039192 O\n0.630585 0.954665 0.517535 O\n0.437315 0.747641 0.424412 O\n0.457608 0.184327 0.558456 O\n0.392786 0.057618 0.311046 O\n0.822889 0.929284 0.206668 O\n0.115523 0.299884 0.958419 O\n0.354973 0.567805 0.701032 O\n0.109896 0.736958 0.857081 O\n0.721387 0.543635 0.740187 O\n0.266293 0.224647 0.745383 O\n0.170395 0.977907 0.910345 O\n0.552818 0.277122 0.035840 O\n0.041982 0.511389 0.085184 O\n0.792740 0.392549 0.932762 O\n0.287734 0.705233 0.203441 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.149972363074716,
"density_atomic": 0.06957179050610032,
"volume": 1149.8913484623527,
"volume_molar": 8.656009448933123,
"formula_full": "Fe40 O40",
"formula_reduced": "FeO",
"formula_anonymous": "AB",
"energy": -630.78526194,
"energy_per_atom": -7.884815774250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.06526194,
"band_gap": 0.0541,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 161.9992344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.765000Z",
"spacegroup": 1
},
{
"id": "mp-1245001",
"created_at": "2022-09-04T14:47:27.677603Z",
"structure_string": "Fe40 O40\n1.0\n10.682780 0.098612 -0.702398\n0.098780 10.332485 0.033999\n-0.706476 0.045329 9.957139\nFe O\n40 40\ndirect\n0.078735 0.915524 0.298945 Fe\n0.106894 0.506004 0.636197 Fe\n0.929136 0.285647 0.665100 Fe\n0.807887 0.147221 0.173733 Fe\n0.168739 0.775226 0.560702 Fe\n0.437943 0.739914 0.672138 Fe\n0.958853 0.435000 0.059171 Fe\n0.839365 0.589604 0.465997 Fe\n0.214643 0.344807 0.932972 Fe\n0.323590 0.237523 0.692208 Fe\n0.316945 0.431137 0.388965 Fe\n0.596187 0.532376 0.573045 Fe\n0.683399 0.787673 0.873423 Fe\n0.757058 0.886719 0.266942 Fe\n0.448647 0.982628 0.781873 Fe\n0.632117 0.428538 0.004568 Fe\n0.853490 0.682628 0.120600 Fe\n0.276989 0.010502 0.998310 Fe\n0.854720 0.064846 0.495602 Fe\n0.325925 0.733140 0.372066 Fe\n0.507501 0.944837 0.275327 Fe\n0.389606 0.505919 0.793527 Fe\n0.849063 0.021061 0.822405 Fe\n0.096824 0.051411 0.718627 Fe\n0.081730 0.611367 0.338088 Fe\n0.619386 0.001695 0.022017 Fe\n0.780980 0.519406 0.787833 Fe\n0.353458 0.057301 0.483645 Fe\n0.189484 0.646133 0.071602 Fe\n0.631063 0.216569 0.723554 Fe\n0.038067 0.854859 0.991671 Fe\n0.621486 0.308385 0.327476 Fe\n0.660255 0.832023 0.580443 Fe\n0.920131 0.761549 0.693345 Fe\n0.438543 0.739924 0.043269 Fe\n0.888135 0.365900 0.335397 Fe\n0.138313 0.226988 0.434192 Fe\n0.059425 0.154109 0.079762 Fe\n0.430633 0.254371 0.105567 Fe\n0.521865 0.562552 0.271871 Fe\n0.435269 0.566122 0.456177 O\n0.480061 0.118719 0.656900 O\n0.028430 0.761433 0.169272 O\n0.244639 0.584363 0.263817 O\n0.234977 0.199729 0.057797 O\n0.193357 0.056010 0.353682 O\n0.543580 0.590205 0.747527 O\n0.707750 0.820772 0.086193 O\n0.682395 0.482443 0.413788 O\n0.666653 0.368028 0.830585 O\n0.784882 0.216492 0.368508 O\n0.772769 0.080206 0.983902 O\n0.327961 0.261634 0.489050 O\n0.134902 0.431423 0.437274 O\n0.752364 0.665243 0.626033 O\n0.394141 0.357394 0.919246 O\n0.117753 0.481889 0.998872 O\n0.461908 0.044925 0.104269 O\n0.024444 0.168411 0.561064 O\n0.941108 0.945689 0.658372 O\n0.904025 0.991286 0.298221 O\n0.964018 0.278165 0.177424 O\n0.792274 0.161003 0.675782 O\n0.659598 0.938321 0.413854 O\n0.173594 0.336549 0.743136 O\n0.534588 0.566270 0.071877 O\n0.242717 0.818706 0.017281 O\n0.439924 0.362862 0.272769 O\n0.463020 0.765190 0.246445 O\n0.006570 0.684342 0.535609 O\n0.046748 0.035540 0.923638 O\n0.926904 0.471159 0.689595 O\n0.796972 0.527079 0.000922 O\n0.874280 0.792527 0.881432 O\n0.279012 0.059044 0.794870 O\n0.264827 0.624453 0.688838 O\n0.493929 0.823893 0.880405 O\n0.898134 0.552977 0.285541 O\n0.634696 0.280232 0.120803 O\n0.334451 0.857359 0.533475 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.362710328654523,
"density_atomic": 0.07313821453959594,
"volume": 1093.8194281006024,
"volume_molar": 8.23391820255566,
"formula_full": "Fe40 O40",
"formula_reduced": "FeO",
"formula_anonymous": "AB",
"energy": -629.61378418,
"energy_per_atom": -7.87017230225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.89378418,
"band_gap": 0.0468000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 162.0000022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.014000Z",
"spacegroup": 1
},
{
"id": "mp-1244983",
"created_at": "2022-09-04T14:40:22.989369Z",
"structure_string": "Fe40 O40\n1.0\n10.625443 -0.815077 0.225835\n-0.794983 10.421934 -0.328808\n0.186648 -0.317377 9.938067\nFe O\n40 40\ndirect\n0.114982 0.855735 0.106376 Fe\n0.238320 0.645732 0.834401 Fe\n0.997912 0.057635 0.842628 Fe\n0.840013 0.980933 0.150545 Fe\n0.059962 0.983699 0.427887 Fe\n0.136866 0.854298 0.668495 Fe\n0.894985 0.566506 0.070166 Fe\n0.845537 0.754345 0.308046 Fe\n0.316216 0.468353 0.117156 Fe\n0.403274 0.416315 0.788998 Fe\n0.570079 0.448352 0.278073 Fe\n0.677809 0.304148 0.593623 Fe\n0.475229 0.789783 0.699670 Fe\n0.564726 0.938180 0.287790 Fe\n0.173049 0.183524 0.641788 Fe\n0.881988 0.269620 0.051153 Fe\n0.887619 0.384193 0.774986 Fe\n0.282457 0.951052 0.919888 Fe\n0.873391 0.197612 0.423023 Fe\n0.140320 0.670418 0.330634 Fe\n0.576025 0.963797 0.989974 Fe\n0.457876 0.692797 0.356420 Fe\n0.729171 0.096475 0.773076 Fe\n0.124692 0.335329 0.898451 Fe\n0.347343 0.506927 0.536795 Fe\n0.715457 0.812888 0.838142 Fe\n0.685444 0.580327 0.559068 Fe\n0.317297 0.911186 0.445764 Fe\n0.398625 0.767762 0.092028 Fe\n0.601525 0.308793 0.972058 Fe\n0.957426 0.737631 0.864804 Fe\n0.649712 0.189309 0.264611 Fe\n0.676970 0.920278 0.538347 Fe\n0.997698 0.540907 0.574869 Fe\n0.619169 0.607441 0.028070 Fe\n0.835509 0.481928 0.341477 Fe\n0.134480 0.356480 0.396184 Fe\n0.121102 0.154850 0.176337 Fe\n0.416282 0.105716 0.155765 Fe\n0.418246 0.208408 0.506809 Fe\n0.388639 0.585544 0.718316 O\n0.536136 0.459084 0.919131 O\n0.064123 0.660599 0.729293 O\n0.963407 0.622129 0.257110 O\n0.245217 0.038553 0.097658 O\n0.277429 0.064024 0.555032 O\n0.040891 0.017340 0.651193 O\n0.793539 0.665026 0.937032 O\n0.524144 0.552626 0.446474 O\n0.526347 0.282967 0.152278 O\n0.689745 0.350799 0.394970 O\n0.778380 0.973050 0.962555 O\n0.262553 0.316964 0.517099 O\n0.549385 0.754909 0.966217 O\n0.669028 0.759690 0.649025 O\n0.195324 0.350220 0.214248 O\n0.959682 0.387060 0.437663 O\n0.299967 0.830799 0.766205 O\n0.029507 0.273153 0.735228 O\n0.747209 0.122343 0.570126 O\n0.985490 0.911909 0.236983 O\n0.059334 0.163096 0.376885 O\n0.756659 0.256982 0.892976 O\n0.578507 0.967952 0.787324 O\n0.255687 0.486917 0.935840 O\n0.488140 0.850063 0.483422 O\n0.316639 0.775633 0.276311 O\n0.504906 0.328179 0.652882 O\n0.484467 0.096279 0.352502 O\n0.730579 0.886641 0.325034 O\n0.042788 0.187071 0.000426 O\n0.179190 0.542576 0.465274 O\n0.973858 0.431419 0.962042 O\n0.803935 0.481575 0.650436 O\n0.267873 0.260122 0.802603 O\n0.066151 0.901018 0.910140 O\n0.466950 0.590552 0.171502 O\n0.719730 0.553482 0.169467 O\n0.828117 0.175747 0.215848 O\n0.126736 0.825737 0.464301 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.367429083951232,
"density_atomic": 0.073217321633868,
"volume": 1092.6376192788039,
"volume_molar": 8.225021928710307,
"formula_full": "Fe40 O40",
"formula_reduced": "FeO",
"formula_anonymous": "AB",
"energy": -633.0151902800001,
"energy_per_atom": -7.912689878500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.29519028,
"band_gap": 0.2905000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 164.0037141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.474000Z",
"spacegroup": 1
},
{
"id": "mp-1198785",
"created_at": "2022-09-04T14:39:41.536085Z",
"structure_string": "Eu24 Sb24 S68\n1.0\n8.306036 0.000000 0.000000\n0.000000 15.406636 0.000000\n0.000000 0.000000 22.915907\nEu Sb S\n24 24 68\ndirect\n0.248897 0.050365 0.287159 Eu\n0.251103 0.949635 0.787159 Eu\n0.748897 0.449635 0.712841 Eu\n0.751103 0.550365 0.212841 Eu\n0.746446 0.055520 0.288710 Eu\n0.753554 0.944480 0.788710 Eu\n0.246446 0.444480 0.711290 Eu\n0.253554 0.555520 0.211290 Eu\n0.742667 0.941801 0.456179 Eu\n0.757333 0.058199 0.956179 Eu\n0.242667 0.558199 0.543821 Eu\n0.257333 0.441801 0.043821 Eu\n0.249409 0.939002 0.454781 Eu\n0.250591 0.060998 0.954781 Eu\n0.749409 0.560998 0.545219 Eu\n0.750591 0.439002 0.045219 Eu\n0.243974 0.833926 0.622740 Eu\n0.256026 0.166074 0.122740 Eu\n0.743974 0.666074 0.377260 Eu\n0.756026 0.333926 0.877260 Eu\n0.750365 0.833375 0.623859 Eu\n0.749635 0.166625 0.123859 Eu\n0.250365 0.666625 0.376141 Eu\n0.249635 0.333375 0.876141 Eu\n0.022490 0.293918 0.267955 Sb\n0.477510 0.706082 0.767955 Sb\n0.522490 0.206082 0.732045 Sb\n0.977510 0.793918 0.232045 Sb\n0.988221 0.182622 0.415121 Sb\n0.511779 0.817378 0.915121 Sb\n0.488221 0.317378 0.584879 Sb\n0.011779 0.682622 0.084879 Sb\n0.506006 0.175613 0.440241 Sb\n0.993994 0.824387 0.940241 Sb\n0.006006 0.324387 0.559759 Sb\n0.493994 0.675613 0.059759 Sb\n0.466720 0.078157 0.592534 Sb\n0.033280 0.921843 0.092534 Sb\n0.966720 0.421843 0.407466 Sb\n0.533280 0.578157 0.907466 Sb\n0.980631 0.072959 0.608153 Sb\n0.519369 0.927041 0.108153 Sb\n0.480631 0.427041 0.391847 Sb\n0.019369 0.572959 0.891847 Sb\n0.000028 0.690939 0.750570 Sb\n0.499972 0.309061 0.250570 Sb\n0.500028 0.809061 0.249430 Sb\n0.999972 0.190939 0.749430 Sb\n0.498576 0.703768 0.572230 S\n0.001424 0.296232 0.072230 S\n0.998576 0.796232 0.427770 S\n0.501424 0.203768 0.927770 S\n0.641544 0.748645 0.501561 S\n0.858456 0.251355 0.001561 S\n0.141544 0.751355 0.498439 S\n0.358456 0.248645 0.998439 S\n0.503415 0.794091 0.429908 S\n0.996585 0.205909 0.929908 S\n0.003415 0.705909 0.570092 S\n0.496585 0.294091 0.070092 S\n0.999678 0.150144 0.218228 S\n0.500322 0.849856 0.718228 S\n0.499678 0.349856 0.781772 S\n0.000322 0.650144 0.281772 S\n0.216422 0.231180 0.342898 S\n0.283578 0.768820 0.842898 S\n0.716422 0.268820 0.657102 S\n0.783578 0.731180 0.157102 S\n0.769358 0.229514 0.349609 S\n0.730642 0.770486 0.849609 S\n0.269358 0.270486 0.650391 S\n0.230642 0.729514 0.150391 S\n0.997216 0.028152 0.380254 S\n0.502784 0.971848 0.880254 S\n0.497216 0.471848 0.619746 S\n0.002784 0.528152 0.119746 S\n0.496024 0.036905 0.382320 S\n0.003976 0.963095 0.882320 S\n0.996024 0.463095 0.617680 S\n0.503976 0.536905 0.117680 S\n0.725011 0.125648 0.504954 S\n0.774989 0.874352 0.004954 S\n0.225011 0.374352 0.495046 S\n0.274989 0.625648 0.995046 S\n0.275295 0.122943 0.509257 S\n0.224705 0.877057 0.009257 S\n0.775295 0.377057 0.490743 S\n0.724705 0.622943 0.990743 S\n0.492763 0.930264 0.553137 S\n0.007237 0.069736 0.053137 S\n0.992763 0.569736 0.446863 S\n0.507237 0.430264 0.946863 S\n0.990834 0.936555 0.550320 S\n0.509166 0.063445 0.050320 S\n0.490834 0.563445 0.449680 S\n0.009166 0.436555 0.949680 S\n0.233142 0.025256 0.664271 S\n0.266858 0.974744 0.164271 S\n0.733142 0.474744 0.335729 S\n0.766858 0.525256 0.835729 S\n0.756609 0.021484 0.670301 S\n0.743391 0.978516 0.170301 S\n0.256609 0.478516 0.329699 S\n0.243391 0.521484 0.829699 S\n0.251622 0.653384 0.691799 S\n0.248378 0.346616 0.191799 S\n0.751622 0.846616 0.308201 S\n0.748378 0.153384 0.808201 S\n0.787149 0.645523 0.681955 S\n0.712851 0.354477 0.181955 S\n0.287149 0.854477 0.318045 S\n0.212851 0.145523 0.818045 S\n0.001687 0.846540 0.719999 S\n0.498313 0.153460 0.219999 S\n0.501687 0.653460 0.280001 S\n0.998313 0.346540 0.780001 S\n",
"nsites": 116,
"nelements": 3,
"elements": [
"Eu",
"Sb",
"S"
],
"chemical_system": "Eu-S-Sb",
"density": 4.954597086834884,
"density_atomic": 0.03955663200436607,
"volume": 2932.5044656783843,
"volume_molar": 15.22409885486536,
"formula_full": "Eu24 Sb24 S68",
"formula_reduced": "Eu6Sb6S17",
"formula_anonymous": "A6B6C17",
"energy": -781.5479256,
"energy_per_atom": -6.737482117241379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -747.3439256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 167.0027609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.533000Z",
"spacegroup": 19
},
{
"id": "mp-557740",
"created_at": "2022-09-04T14:40:23.684857Z",
"structure_string": "Mn39 Si6 Sb3 O72\n1.0\n5.912457 -10.240675 0.000000\n5.912457 10.240675 0.000000\n0.000000 0.000000 11.159582\nMn Si Sb O\n39 6 3 72\ndirect\n0.000000 0.522456 0.257204 Mn\n0.000000 0.161937 0.729596 Mn\n0.336086 0.828935 0.722047 Mn\n0.661776 0.661776 0.490282 Mn\n0.831592 0.504321 0.489105 Mn\n0.338224 0.000000 0.490282 Mn\n0.834011 0.000000 0.501047 Mn\n0.830849 0.501121 0.990513 Mn\n0.000000 0.832813 0.991065 Mn\n0.670272 0.169151 0.990513 Mn\n0.828935 0.336086 0.722047 Mn\n0.158451 0.330210 0.258850 Mn\n0.498879 0.329728 0.990513 Mn\n0.167187 0.167187 0.991065 Mn\n0.169151 0.670272 0.990513 Mn\n0.329728 0.498879 0.990513 Mn\n0.832813 0.000000 0.991065 Mn\n0.168408 0.672729 0.489105 Mn\n0.504321 0.831592 0.489105 Mn\n0.327271 0.495679 0.489105 Mn\n0.000000 0.834011 0.501047 Mn\n0.838063 0.838063 0.729596 Mn\n0.492848 0.663914 0.722047 Mn\n0.000000 0.338224 0.490282 Mn\n0.165989 0.165989 0.501047 Mn\n0.672729 0.168408 0.489105 Mn\n0.171760 0.841549 0.258850 Mn\n0.522456 0.000000 0.257204 Mn\n0.161937 0.000000 0.729596 Mn\n0.841549 0.171760 0.258850 Mn\n0.171065 0.507152 0.722047 Mn\n0.669790 0.828240 0.258850 Mn\n0.828240 0.669790 0.258850 Mn\n0.495679 0.327271 0.489105 Mn\n0.501121 0.830849 0.990513 Mn\n0.330210 0.158451 0.258850 Mn\n0.663914 0.492848 0.722047 Mn\n0.477544 0.477544 0.257204 Mn\n0.507152 0.171065 0.722047 Mn\n0.333333 0.666667 0.233347 Si\n0.000000 0.000000 0.225975 Si\n0.667447 0.000000 0.748550 Si\n0.332553 0.332553 0.748550 Si\n0.666667 0.333333 0.233347 Si\n0.000000 0.667447 0.748550 Si\n0.659539 0.659539 0.991638 Sb\n0.000000 0.340461 0.991638 Sb\n0.340461 0.000000 0.991638 Sb\n0.661158 0.513128 0.897745 O\n0.473126 0.662650 0.543843 O\n0.459773 0.330639 0.695425 O\n0.533411 0.325705 0.284601 O\n0.851680 0.193623 0.082972 O\n0.810475 0.337350 0.543843 O\n0.662650 0.473126 0.543843 O\n0.000000 0.335352 0.692498 O\n0.816309 0.142939 0.435474 O\n0.203789 0.203789 0.697085 O\n0.330579 0.330579 0.897928 O\n0.669361 0.129134 0.695425 O\n0.148320 0.341943 0.082972 O\n0.139216 0.000000 0.555413 O\n0.000000 0.000000 0.773798 O\n0.354736 0.000000 0.290348 O\n0.513128 0.661158 0.897745 O\n0.130090 0.000000 0.274024 O\n0.461781 0.461781 0.434339 O\n0.000000 0.692252 0.224439 O\n0.507266 0.507266 0.082033 O\n0.189525 0.526874 0.543843 O\n0.326630 0.183691 0.435474 O\n0.666667 0.333333 0.083790 O\n0.645264 0.645264 0.290348 O\n0.658057 0.806377 0.082972 O\n0.000000 0.538219 0.434339 O\n0.666667 0.333333 0.758770 O\n0.526874 0.189525 0.543843 O\n0.806377 0.658057 0.082972 O\n0.000000 0.130090 0.274024 O\n0.338842 0.851970 0.897745 O\n0.669421 0.000000 0.897928 O\n0.330639 0.459773 0.695425 O\n0.000000 0.189986 0.901774 O\n0.692252 0.000000 0.224439 O\n0.337350 0.810475 0.543843 O\n0.000000 0.354736 0.290348 O\n0.325705 0.533411 0.284601 O\n0.307748 0.307748 0.224439 O\n0.333333 0.666667 0.083790 O\n0.000000 0.000000 0.075173 O\n0.193623 0.851680 0.082972 O\n0.189986 0.000000 0.901774 O\n0.335352 0.000000 0.692498 O\n0.129134 0.669361 0.695425 O\n0.207706 0.674295 0.284601 O\n0.466589 0.792294 0.284601 O\n0.792294 0.466589 0.284601 O\n0.674295 0.207706 0.284601 O\n0.492734 0.000000 0.082033 O\n0.810014 0.810014 0.901774 O\n0.000000 0.796211 0.697085 O\n0.000000 0.669421 0.897928 O\n0.142939 0.816309 0.435474 O\n0.000000 0.492734 0.082033 O\n0.486872 0.148030 0.897745 O\n0.851970 0.338842 0.897745 O\n0.673370 0.857061 0.435474 O\n0.664648 0.664648 0.692498 O\n0.796211 0.000000 0.697085 O\n0.860784 0.860784 0.555413 O\n0.148030 0.486872 0.897745 O\n0.869910 0.869910 0.274024 O\n0.341943 0.148320 0.082972 O\n0.538219 0.000000 0.434339 O\n0.857061 0.673370 0.435474 O\n0.000000 0.139216 0.555413 O\n0.333333 0.666667 0.758770 O\n0.183691 0.326630 0.435474 O\n0.540227 0.870866 0.695425 O\n0.870866 0.540227 0.695425 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Mn",
"Si",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Si",
"density": 4.704184702619287,
"density_atomic": 0.08879872783186074,
"volume": 1351.37071138247,
"volume_molar": 6.781787202405473,
"formula_full": "Mn39 Si6 Sb3 O72",
"formula_reduced": "Mn13Si2SbO24",
"formula_anonymous": "AB2C13D24",
"energy": -1024.86884138,
"energy_per_atom": -8.540573678166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -910.35284138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 167.9868469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.064000Z",
"spacegroup": 157
}
]
}