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=12112",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12110",
"results": [
{
"id": "mp-699041",
"created_at": "2022-09-04T14:40:36.638731Z",
"structure_string": "Ca10 Nd10 Mn18 Cr2 O60\n1.0\n5.434365 -0.003138 -0.002043\n-0.003076 5.483571 -0.002023\n-0.011886 -0.011073 38.598694\nCa Nd Mn Cr O\n10 10 18 2 60\ndirect\n0.489538 0.460518 0.248560 Ca\n0.488754 0.459803 0.449152 Ca\n0.512707 0.538263 0.151344 Ca\n0.514316 0.539189 0.750764 Ca\n0.511566 0.539161 0.950259 Ca\n0.988428 0.038971 0.150718 Ca\n0.990070 0.039856 0.349407 Ca\n0.988876 0.038697 0.548852 Ca\n0.987588 0.039569 0.750492 Ca\n0.986301 0.039777 0.950212 Ca\n0.008108 0.962114 0.050244 Nd\n0.010189 0.962099 0.249228 Nd\n0.010799 0.962026 0.449399 Nd\n0.008826 0.962016 0.650801 Nd\n0.008158 0.961008 0.850248 Nd\n0.492090 0.462873 0.050378 Nd\n0.490876 0.461384 0.651169 Nd\n0.491691 0.460549 0.850357 Nd\n0.511351 0.537561 0.349279 Nd\n0.511979 0.538638 0.548645 Nd\n0.999289 0.499242 0.998824 Mn\n0.999304 0.498918 0.101699 Mn\n0.999858 0.498528 0.199250 Mn\n0.999565 0.498688 0.399612 Mn\n0.001484 0.498158 0.499299 Mn\n0.999913 0.498658 0.599334 Mn\n0.000840 0.498326 0.799053 Mn\n0.998624 0.499144 0.901643 Mn\n0.500860 0.999663 0.998783 Mn\n0.500775 0.998838 0.101715 Mn\n0.500986 0.000150 0.199202 Mn\n0.499578 0.001060 0.399486 Mn\n0.500608 0.001555 0.299549 Mn\n0.500037 0.998747 0.901505 Mn\n0.500590 0.001573 0.499603 Mn\n0.500479 0.998925 0.701998 Mn\n0.001028 0.498386 0.299440 Mn\n0.998804 0.499398 0.701959 Mn\n0.499979 0.999696 0.599213 Cr\n0.502015 0.997907 0.798842 Cr\n0.081246 0.479587 0.150062 O\n0.078086 0.480701 0.549836 O\n0.076849 0.483168 0.349721 O\n0.084375 0.476388 0.750918 O\n0.081418 0.477611 0.950242 O\n0.217680 0.217625 0.208163 O\n0.220877 0.221241 0.009065 O\n0.222230 0.221412 0.091042 O\n0.217092 0.224053 0.609870 O\n0.218573 0.217910 0.291555 O\n0.217840 0.217497 0.408124 O\n0.217292 0.222940 0.809739 O\n0.217956 0.216677 0.491323 O\n0.220917 0.220172 0.691298 O\n0.220945 0.220761 0.891258 O\n0.278127 0.720683 0.009166 O\n0.277257 0.722014 0.090854 O\n0.279364 0.720678 0.209017 O\n0.283617 0.716914 0.291183 O\n0.282528 0.718276 0.408423 O\n0.278840 0.714252 0.609339 O\n0.283925 0.717035 0.490968 O\n0.277634 0.721719 0.690998 O\n0.277625 0.716256 0.809863 O\n0.278258 0.720482 0.891169 O\n0.419853 0.977086 0.150169 O\n0.415980 0.980551 0.549411 O\n0.413581 0.973699 0.749573 O\n0.422164 0.983381 0.349614 O\n0.418027 0.977046 0.949784 O\n0.571491 0.011370 0.049974 O\n0.574828 0.016835 0.249689 O\n0.576726 0.013064 0.650650 O\n0.576873 0.017104 0.450104 O\n0.575111 0.012345 0.850594 O\n0.713006 0.285799 0.107684 O\n0.719975 0.280804 0.308282 O\n0.718163 0.280798 0.508169 O\n0.717442 0.282036 0.191527 O\n0.716400 0.282729 0.391412 O\n0.711179 0.285848 0.708177 O\n0.714799 0.291541 0.591673 O\n0.712691 0.286273 0.907992 O\n0.714576 0.292737 0.792206 O\n0.713538 0.286035 0.992312 O\n0.787607 0.786094 0.192159 O\n0.785959 0.785340 0.107452 O\n0.782086 0.782199 0.508402 O\n0.788707 0.780634 0.590727 O\n0.785563 0.786492 0.707963 O\n0.795955 0.785658 0.792154 O\n0.782774 0.781359 0.308409 O\n0.782448 0.783110 0.391153 O\n0.786395 0.785879 0.907847 O\n0.786386 0.785445 0.992484 O\n0.922052 0.514640 0.249870 O\n0.927563 0.510456 0.050150 O\n0.925503 0.512144 0.650073 O\n0.921145 0.516734 0.449327 O\n0.926081 0.511054 0.850124 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Ca",
"Nd",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-Nd-O",
"density": 5.624552413003081,
"density_atomic": 0.08693914224174862,
"volume": 1150.22988979962,
"volume_molar": 6.9268463027326,
"formula_full": "Ca10 Nd10 Mn18 Cr2 O60",
"formula_reduced": "Ca5Nd5Mn9CrO30",
"formula_anonymous": "AB5C5D9E30",
"energy": -825.2486058199999,
"energy_per_atom": -8.252486058199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -750.00660582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0000769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.795000Z",
"spacegroup": 1
},
{
"id": "mp-1247639",
"created_at": "2022-09-04T14:48:08.339823Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O92\n1.0\n10.955165 -0.003714 -0.037094\n-0.005060 15.464918 -0.016137\n-0.036422 -0.011323 10.835661\nSr Ca Ti Mn O\n4 28 12 20 92\ndirect\n0.007911 0.121282 0.504167 Sr\n0.499078 0.380037 0.995189 Sr\n0.242201 0.384649 0.254042 Sr\n0.249599 0.119616 0.264987 Sr\n0.012027 0.117412 0.995816 Ca\n0.020104 0.625915 0.498811 Ca\n0.013378 0.626487 0.994294 Ca\n0.530556 0.131812 0.507342 Ca\n0.538077 0.122488 0.972202 Ca\n0.526136 0.624645 0.497636 Ca\n0.526531 0.625790 0.994268 Ca\n0.482057 0.384426 0.508817 Ca\n0.488082 0.870371 0.996960 Ca\n0.484143 0.863982 0.513748 Ca\n0.965892 0.387649 0.998598 Ca\n0.974263 0.382227 0.505918 Ca\n0.972949 0.868666 0.002998 Ca\n0.968741 0.868503 0.505194 Ca\n0.226759 0.384749 0.734823 Ca\n0.229717 0.871211 0.247099 Ca\n0.230719 0.865571 0.748254 Ca\n0.732129 0.385521 0.245601 Ca\n0.724526 0.379734 0.745818 Ca\n0.730538 0.865761 0.247375 Ca\n0.725157 0.871180 0.744405 Ca\n0.279096 0.117427 0.738945 Ca\n0.276842 0.626849 0.261479 Ca\n0.272923 0.625612 0.751641 Ca\n0.771649 0.118223 0.251318 Ca\n0.766382 0.125622 0.753395 Ca\n0.763334 0.624917 0.251657 Ca\n0.771037 0.625522 0.755401 Ca\n0.994364 0.993879 0.247935 Ti\n0.988236 0.996267 0.757277 Ti\n0.997884 0.502647 0.250650 Ti\n0.250892 0.994873 0.994328 Ti\n0.233365 0.989996 0.513894 Ti\n0.249328 0.506296 0.004144 Ti\n0.255800 0.244714 0.963446 Ti\n0.246935 0.254970 0.505954 Ti\n0.250970 0.747680 0.002719 Ti\n0.985456 0.251475 0.266821 Ti\n0.988650 0.253181 0.750960 Ti\n0.998678 0.747854 0.251404 Ti\n0.999911 0.502037 0.749076 Mn\n0.508492 0.986916 0.242702 Mn\n0.503020 0.998330 0.748985 Mn\n0.501898 0.505824 0.251626 Mn\n0.500255 0.502730 0.747532 Mn\n0.251656 0.505396 0.501619 Mn\n0.748275 0.997153 0.998285 Mn\n0.743594 0.999473 0.499642 Mn\n0.748672 0.502862 0.999417 Mn\n0.750241 0.501674 0.502178 Mn\n0.252551 0.748188 0.500005 Mn\n0.751640 0.248904 0.000959 Mn\n0.746413 0.252079 0.502333 Mn\n0.748640 0.750475 0.999530 Mn\n0.749876 0.748088 0.501907 Mn\n0.000485 0.748825 0.750032 Mn\n0.518917 0.257240 0.264777 Mn\n0.504945 0.250813 0.744286 Mn\n0.500529 0.748666 0.252898 Mn\n0.501832 0.747571 0.751267 Mn\n0.103231 0.265243 0.597813 O\n0.108182 0.771059 0.105232 O\n0.106302 0.771900 0.603953 O\n0.592982 0.252988 0.107650 O\n0.602343 0.268665 0.593891 O\n0.605617 0.771816 0.106852 O\n0.607907 0.766689 0.607716 O\n0.397541 0.221687 0.374494 O\n0.403288 0.228773 0.898374 O\n0.396285 0.725522 0.396954 O\n0.394646 0.731542 0.894841 O\n0.892749 0.234320 0.397832 O\n0.901391 0.233778 0.898848 O\n0.894035 0.732239 0.395393 O\n0.897146 0.731891 0.895925 O\n0.144250 0.242460 0.344940 O\n0.149839 0.229452 0.838747 O\n0.146208 0.732156 0.354843 O\n0.145901 0.731259 0.854669 O\n0.655202 0.221451 0.355179 O\n0.651268 0.231120 0.855874 O\n0.646114 0.728616 0.354278 O\n0.645461 0.729087 0.855121 O\n0.350149 0.263281 0.642545 O\n0.356262 0.769495 0.144797 O\n0.355766 0.769024 0.645004 O\n0.865141 0.272238 0.141329 O\n0.853412 0.271137 0.647665 O\n0.856977 0.769568 0.143113 O\n0.857381 0.771972 0.646517 O\n0.360988 0.491843 0.139203 O\n0.355022 0.483843 0.643756 O\n0.356379 0.992401 0.155850 O\n0.357318 0.981448 0.641947 O\n0.857313 0.482684 0.142211 O\n0.856524 0.477537 0.646277 O\n0.853679 0.978846 0.143254 O\n0.855144 0.980375 0.644003 O\n0.141174 0.006863 0.362020 O\n0.146506 0.022752 0.859959 O\n0.145313 0.519714 0.356581 O\n0.146282 0.515974 0.853897 O\n0.626225 0.029476 0.358020 O\n0.648850 0.019828 0.849294 O\n0.647084 0.519905 0.355205 O\n0.643497 0.520069 0.855086 O\n0.394241 0.021703 0.895155 O\n0.395177 0.521453 0.393807 O\n0.390309 0.514658 0.890833 O\n0.883510 0.016370 0.387328 O\n0.894962 0.013864 0.897223 O\n0.895086 0.517169 0.395084 O\n0.897101 0.518110 0.896482 O\n0.105414 0.484787 0.103670 O\n0.103911 0.480605 0.606933 O\n0.107549 0.983479 0.105862 O\n0.103235 0.975910 0.610365 O\n0.613541 0.486644 0.110670 O\n0.606939 0.482634 0.604280 O\n0.604518 0.985626 0.094711 O\n0.599780 0.980177 0.599778 O\n0.008623 0.375504 0.276311 O\n0.012704 0.375608 0.785819 O\n0.007024 0.874308 0.284314 O\n0.012237 0.873784 0.789042 O\n0.497142 0.379424 0.280637 O\n0.507452 0.375315 0.771459 O\n0.507176 0.872007 0.298453 O\n0.508605 0.874434 0.784888 O\n0.495146 0.125191 0.716647 O\n0.492723 0.627356 0.209752 O\n0.489006 0.624772 0.712998 O\n0.998228 0.127746 0.216422 O\n0.987582 0.123489 0.725435 O\n0.990801 0.625955 0.213322 O\n0.987761 0.625109 0.710653 O\n0.227087 0.147586 0.053005 O\n0.252790 0.117384 0.517901 O\n0.237238 0.626024 0.037487 O\n0.235171 0.626937 0.540126 O\n0.749092 0.122608 0.036498 O\n0.746434 0.126513 0.540832 O\n0.744030 0.627194 0.036319 O\n0.743923 0.623877 0.539588 O\n0.264030 0.374733 0.475300 O\n0.250736 0.359710 0.007816 O\n0.271014 0.876116 0.459396 O\n0.263311 0.878273 0.966097 O\n0.757968 0.375653 0.460081 O\n0.749387 0.375768 0.966350 O\n0.754209 0.874076 0.462672 O\n0.756101 0.874280 0.960348 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.177007499544505,
"density_atomic": 0.08497831393812087,
"volume": 1835.7624759841126,
"volume_molar": 7.086679507886183,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O92",
"formula_reduced": "SrCa7Ti3Mn5O23",
"formula_anonymous": "AB3C5D7E23",
"energy": -1248.49985897,
"energy_per_atom": -8.003204224166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1151.93585897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0001789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.107000Z",
"spacegroup": 1
},
{
"id": "mp-757326",
"created_at": "2022-09-04T14:48:15.688684Z",
"structure_string": "Zn4 Fe14 O24\n1.0\n-3.031265 3.031265 12.855642\n3.031265 -3.031265 12.855642\n3.031265 3.031265 -12.855642\nZn Fe O\n4 14 24\ndirect\n0.833563 0.833563 0.000000 Zn\n0.916437 0.416437 0.500000 Zn\n0.583563 0.083563 0.500000 Zn\n0.166437 0.166437 0.000000 Zn\n0.375000 0.625000 0.250000 Fe\n0.375000 0.125000 0.750000 Fe\n0.708253 0.958156 0.750097 Fe\n0.208060 0.958156 0.249903 Fe\n0.500000 0.500000 0.000000 Fe\n0.041844 0.791940 0.750097 Fe\n0.041844 0.291747 0.249903 Fe\n0.875000 0.625000 0.250000 Fe\n0.375000 0.625000 0.750000 Fe\n0.708156 0.958253 0.250097 Fe\n0.708156 0.458060 0.749903 Fe\n0.250000 0.750000 0.500000 Fe\n0.041747 0.291844 0.749903 Fe\n0.541940 0.291844 0.250097 Fe\n0.142446 0.371663 0.770783 O\n0.600880 0.371663 0.229217 O\n0.149120 0.878337 0.270783 O\n0.607555 0.878337 0.729217 O\n0.454128 0.179542 0.725414 O\n0.454128 0.728715 0.274586 O\n0.961834 0.732616 0.770783 O\n0.961834 0.191051 0.229217 O\n0.267384 0.038166 0.229217 O\n0.808949 0.038166 0.770783 O\n0.271285 0.545872 0.725414 O\n0.820458 0.545872 0.274586 O\n0.121663 0.392445 0.270783 O\n0.121663 0.850880 0.729217 O\n0.628337 0.399120 0.770783 O\n0.628337 0.857555 0.229217 O\n0.929542 0.704128 0.225414 O\n0.478715 0.704128 0.774586 O\n0.941051 0.211834 0.729217 O\n0.482616 0.211834 0.270783 O\n0.788166 0.058949 0.270783 O\n0.788166 0.517384 0.729217 O\n0.295872 0.070458 0.774586 O\n0.295872 0.521285 0.225414 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.01659357953128,
"density_atomic": 0.08888893834633486,
"volume": 472.49973710291,
"volume_molar": 6.774904585468377,
"formula_full": "Zn4 Fe14 O24",
"formula_reduced": "Zn2Fe7O12",
"formula_anonymous": "A2B7C12",
"energy": -313.93251208,
"energy_per_atom": -7.47458362095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.86051208,
"band_gap": 0.5819999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.000187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.582000Z",
"spacegroup": 141
},
{
"id": "mp-705872",
"created_at": "2022-09-04T14:41:57.708965Z",
"structure_string": "Ni34 As12 O64\n1.0\n12.004207 0.000000 0.000000\n0.000000 9.942897 0.000000\n0.000000 3.643190 9.780924\nNi As O\n34 12 64\ndirect\n0.623002 0.000693 0.242850 Ni\n0.500467 0.742268 0.247636 Ni\n0.621878 0.742559 0.005255 Ni\n0.498773 0.263089 0.246499 Ni\n0.376998 0.999307 0.757150 Ni\n0.243927 0.999598 0.499399 Ni\n0.500000 0.000000 0.500000 Ni\n0.501227 0.736911 0.753501 Ni\n0.250245 0.736993 0.755663 Ni\n0.374944 0.736304 0.504377 Ni\n0.378122 0.257441 0.994745 Ni\n0.499533 0.257732 0.752364 Ni\n0.249643 0.265748 0.744541 Ni\n0.000000 0.000000 0.000000 Ni\n0.256073 0.999598 0.999399 Ni\n0.249755 0.736993 0.255663 Ni\n0.998773 0.736911 0.253501 Ni\n0.125056 0.736304 0.004377 Ni\n0.121878 0.257441 0.494745 Ni\n0.250357 0.265748 0.244541 Ni\n0.000467 0.257732 0.252364 Ni\n0.756073 0.000402 0.500601 Ni\n0.123002 0.999307 0.257150 Ni\n0.999533 0.742268 0.747636 Ni\n0.749643 0.734252 0.755459 Ni\n0.878122 0.742559 0.505255 Ni\n0.874944 0.263696 0.995623 Ni\n0.001227 0.263089 0.746499 Ni\n0.750245 0.263007 0.744337 Ni\n0.743927 0.000402 0.000601 Ni\n0.876998 0.000693 0.742850 Ni\n0.750357 0.734252 0.255459 Ni\n0.625056 0.263696 0.495623 Ni\n0.749755 0.263007 0.244337 Ni\n0.623899 0.999698 0.752476 As\n0.625082 0.422871 0.942819 As\n0.376101 0.000302 0.247524 As\n0.375151 0.423529 0.442828 As\n0.123899 0.000302 0.747524 As\n0.124849 0.423529 0.942828 As\n0.876101 0.999698 0.252476 As\n0.374918 0.577129 0.057181 As\n0.874918 0.422871 0.442819 As\n0.125082 0.577129 0.557181 As\n0.875151 0.576471 0.057172 As\n0.624849 0.576471 0.557172 As\n0.624855 0.612717 0.880175 O\n0.484274 0.120041 0.144680 O\n0.630231 0.120193 0.851168 O\n0.633379 0.860411 0.135926 O\n0.623708 0.628579 0.382714 O\n0.375716 0.613964 0.378611 O\n0.493450 0.628444 0.119324 O\n0.493764 0.370812 0.380913 O\n0.235298 0.114338 0.637625 O\n0.514184 0.115266 0.638005 O\n0.374054 0.112562 0.361464 O\n0.375325 0.869957 0.626194 O\n0.485816 0.884734 0.361995 O\n0.375347 0.628925 0.882300 O\n0.124284 0.613964 0.878611 O\n0.506236 0.629188 0.619087 O\n0.243781 0.629096 0.619295 O\n0.506550 0.371556 0.880676 O\n0.243420 0.371421 0.881787 O\n0.376292 0.371421 0.617286 O\n0.264702 0.114338 0.137625 O\n0.985816 0.115266 0.138005 O\n0.366621 0.139589 0.864074 O\n0.125946 0.112562 0.861464 O\n0.369769 0.879807 0.148832 O\n0.124675 0.869957 0.126194 O\n0.515726 0.879959 0.855320 O\n0.235990 0.885240 0.864431 O\n0.124653 0.628925 0.382300 O\n0.875145 0.612717 0.380175 O\n0.256219 0.629096 0.119295 O\n0.993764 0.629188 0.119087 O\n0.256580 0.371421 0.381787 O\n0.993450 0.371556 0.380676 O\n0.375145 0.387283 0.119825 O\n0.123708 0.371421 0.117286 O\n0.735990 0.114760 0.635569 O\n0.015726 0.120041 0.644680 O\n0.133379 0.139589 0.364074 O\n0.869769 0.120193 0.351168 O\n0.130231 0.879807 0.648832 O\n0.866621 0.860411 0.635926 O\n0.264010 0.885240 0.364431 O\n0.984274 0.879959 0.355320 O\n0.876292 0.628579 0.882714 O\n0.006550 0.628444 0.619324 O\n0.743420 0.628579 0.618213 O\n0.006236 0.370812 0.880913 O\n0.743781 0.370904 0.880705 O\n0.124855 0.387283 0.619825 O\n0.875347 0.371075 0.617700 O\n0.764010 0.114760 0.135569 O\n0.875325 0.130043 0.873806 O\n0.874054 0.887438 0.138536 O\n0.014184 0.884734 0.861995 O\n0.735298 0.885662 0.862375 O\n0.756580 0.628579 0.118213 O\n0.756219 0.370904 0.380705 O\n0.875716 0.386036 0.121389 O\n0.624653 0.371075 0.117700 O\n0.624675 0.130043 0.373806 O\n0.625946 0.887438 0.638536 O\n0.764702 0.885662 0.362375 O\n0.624284 0.386036 0.621389 O\n",
"nsites": 110,
"nelements": 3,
"elements": [
"Ni",
"As",
"O"
],
"chemical_system": "As-Ni-O",
"density": 5.573825036325755,
"density_atomic": 0.0942250517230154,
"volume": 1167.417772540542,
"volume_molar": 6.391231047240733,
"formula_full": "Ni34 As12 O64",
"formula_reduced": "Ni17(As3O16)2",
"formula_anonymous": "A6B17C32",
"energy": -728.5872944,
"energy_per_atom": -6.623520858181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -598.2252944,
"band_gap": 2.4849999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0003031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.006000Z",
"spacegroup": 14
},
{
"id": "mp-769418",
"created_at": "2022-09-04T14:46:38.963072Z",
"structure_string": "Ti12 Fe16 O42\n1.0\n7.600956 0.000000 0.000000\n3.556884 8.207572 0.000000\n1.185376 1.164987 12.257523\nTi Fe O\n12 16 42\ndirect\n0.094013 0.506006 0.235054 Ti\n0.473917 0.343319 0.480962 Ti\n0.180111 0.910882 0.629861 Ti\n0.677638 0.365657 0.945783 Ti\n0.819889 0.089118 0.370139 Ti\n0.905987 0.493994 0.764946 Ti\n0.380070 0.943678 0.092898 Ti\n0.619930 0.056322 0.907102 Ti\n0.240280 0.223738 0.659872 Ti\n0.526083 0.656681 0.519038 Ti\n0.759720 0.776262 0.340128 Ti\n0.322362 0.634343 0.054217 Ti\n0.602946 0.508186 0.232383 Fe\n0.971642 0.345516 0.485547 Fe\n0.045159 0.205067 0.195813 Fe\n0.692225 0.915438 0.622376 Fe\n0.541855 0.208224 0.197817 Fe\n0.170449 0.372460 0.947000 Fe\n0.397054 0.491814 0.767617 Fe\n0.307775 0.084562 0.377624 Fe\n0.117579 0.052399 0.911993 Fe\n0.028358 0.654484 0.514453 Fe\n0.258286 0.769567 0.339918 Fe\n0.741714 0.230433 0.660082 Fe\n0.882421 0.947601 0.088007 Fe\n0.458145 0.791776 0.802183 Fe\n0.829551 0.627540 0.053000 Fe\n0.954841 0.794933 0.804187 Fe\n0.529205 0.466134 0.605558 O\n0.470795 0.533866 0.394442 O\n0.212077 0.408143 0.529594 O\n0.499738 0.167905 0.618686 O\n0.352378 0.460950 0.182916 O\n0.638540 0.523054 0.046946 O\n0.774632 0.231010 0.477706 O\n0.097503 0.329971 0.326041 O\n0.050290 0.411127 0.095788 O\n0.193094 0.105385 0.544591 O\n0.499719 0.195568 0.378218 O\n0.361460 0.476946 0.953054 O\n0.647622 0.539050 0.817084 O\n0.766321 0.266458 0.248557 O\n0.943431 0.290056 0.909315 O\n0.083075 0.012821 0.338942 O\n0.500281 0.804432 0.621782 O\n0.360669 0.083285 0.190995 O\n0.200830 0.373336 0.773845 O\n0.806906 0.894615 0.455409 O\n0.668960 0.180737 0.040871 O\n0.774041 0.956808 0.241954 O\n0.614873 0.251309 0.826400 O\n0.938242 0.341561 0.664815 O\n0.225368 0.768990 0.522294 O\n0.087888 0.033864 0.081307 O\n0.500262 0.832095 0.381314 O\n0.344687 0.127335 0.957466 O\n0.655313 0.872665 0.042534 O\n0.787923 0.591857 0.470406 O\n0.061758 0.658439 0.335185 O\n0.912112 0.966136 0.918693 O\n0.225959 0.043192 0.758046 O\n0.385127 0.748691 0.173600 O\n0.331040 0.819263 0.959129 O\n0.639331 0.916715 0.809005 O\n0.799170 0.626664 0.226155 O\n0.916925 0.987179 0.661058 O\n0.056569 0.709944 0.090685 O\n0.233679 0.733542 0.751443 O\n0.949710 0.588873 0.904212 O\n0.902497 0.670029 0.673959 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.646829054071056,
"density_atomic": 0.09154031518995628,
"volume": 764.6903973920371,
"volume_molar": 6.578676015593121,
"formula_full": "Ti12 Fe16 O42",
"formula_reduced": "Ti6Fe8O21",
"formula_anonymous": "A6B8C21",
"energy": -616.8579411100001,
"energy_per_atom": -8.812256301571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.90794111,
"band_gap": 1.1071999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0004946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.351000Z",
"spacegroup": 2
},
{
"id": "mp-1193503",
"created_at": "2022-09-04T14:47:01.293413Z",
"structure_string": "Eu10 Cd4 Sb10 O2\n1.0\n2.347559 -10.996475 0.000000\n2.347559 10.996475 0.000000\n0.000000 0.000000 14.850709\nEu Cd Sb O\n10 4 10 2\ndirect\n0.723347 0.276653 0.871795 Eu\n0.276653 0.723347 0.128205 Eu\n0.723347 0.276653 0.628205 Eu\n0.276653 0.723347 0.371795 Eu\n0.893221 0.106779 0.250000 Eu\n0.106779 0.893221 0.750000 Eu\n0.095918 0.904082 0.250000 Eu\n0.904082 0.095918 0.750000 Eu\n0.000000 0.000000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.631730 0.368270 0.414425 Cd\n0.368270 0.631730 0.585575 Cd\n0.631730 0.368270 0.085575 Cd\n0.368270 0.631730 0.914425 Cd\n0.849947 0.150053 0.477058 Sb\n0.150053 0.849947 0.522942 Sb\n0.849947 0.150053 0.022942 Sb\n0.150053 0.849947 0.977058 Sb\n0.503344 0.496656 0.348688 Sb\n0.496656 0.503344 0.651312 Sb\n0.503344 0.496656 0.151312 Sb\n0.496656 0.503344 0.848688 Sb\n0.706872 0.293128 0.250000 Sb\n0.293128 0.706872 0.750000 Sb\n0.341551 0.658449 0.250000 O\n0.658449 0.341551 0.750000 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Eu",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-Eu-O-Sb",
"density": 6.9711924252537845,
"density_atomic": 0.0339098725084129,
"volume": 766.7383589705182,
"volume_molar": 17.759255091584112,
"formula_full": "Eu10 Cd4 Sb10 O2",
"formula_reduced": "Eu5Cd2Sb5O",
"formula_anonymous": "AB2C5D5",
"energy": -189.70361966,
"energy_per_atom": -7.296293063846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.40961966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0023004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.752000Z",
"spacegroup": 63
},
{
"id": "mp-768071",
"created_at": "2022-09-04T14:46:14.106521Z",
"structure_string": "Li5 Mn17 Si2 O32\n1.0\n8.633615 -0.025326 -0.003473\n-0.025942 8.428694 -0.046596\n-0.003787 -0.046920 8.348639\nLi Mn Si O\n5 17 2 32\ndirect\n0.000008 0.501495 0.505076 Li\n0.492016 0.498260 0.993573 Li\n0.498133 0.011698 0.503010 Li\n0.756418 0.246121 0.753935 Li\n0.002084 0.006760 0.997661 Li\n0.128759 0.873894 0.378766 Mn\n0.136491 0.621974 0.116051 Mn\n0.247985 0.747760 0.742119 Mn\n0.242455 0.248226 0.251445 Mn\n0.375696 0.363308 0.624032 Mn\n0.364563 0.121622 0.873679 Mn\n0.375286 0.626275 0.374298 Mn\n0.366506 0.876878 0.125642 Mn\n0.627252 0.370411 0.375432 Mn\n0.626579 0.126079 0.126115 Mn\n0.626242 0.621573 0.626748 Mn\n0.626181 0.878087 0.873458 Mn\n0.754265 0.746232 0.249871 Mn\n0.877970 0.135682 0.382084 Mn\n0.875216 0.375612 0.122917 Mn\n0.877902 0.878500 0.633974 Mn\n0.881664 0.623274 0.868840 Mn\n0.113350 0.132051 0.636617 Si\n0.120680 0.370182 0.864175 Si\n0.107457 0.125953 0.414500 O\n0.130407 0.578342 0.860753 O\n0.134745 0.387430 0.084623 O\n0.151806 0.633491 0.376947 O\n0.107664 0.914579 0.634382 O\n0.112392 0.155105 0.852951 O\n0.115845 0.345187 0.646517 O\n0.144943 0.855774 0.124591 O\n0.325961 0.125429 0.636610 O\n0.367074 0.646461 0.135967 O\n0.353821 0.885693 0.355794 O\n0.369760 0.102378 0.110001 O\n0.340263 0.355794 0.856420 O\n0.391257 0.607458 0.608809 O\n0.400803 0.363451 0.392712 O\n0.372832 0.890058 0.893805 O\n0.622380 0.373279 0.603413 O\n0.602098 0.886804 0.119565 O\n0.617991 0.108975 0.894406 O\n0.654535 0.883131 0.637619 O\n0.607371 0.607566 0.386111 O\n0.622015 0.358924 0.141815 O\n0.645457 0.141318 0.363961 O\n0.622820 0.644661 0.855119 O\n0.849400 0.389606 0.356384 O\n0.879537 0.855612 0.862834 O\n0.861814 0.646258 0.635694 O\n0.908235 0.385929 0.885809 O\n0.882579 0.144790 0.149483 O\n0.901701 0.872056 0.397189 O\n0.901771 0.112850 0.619679 O\n0.899569 0.613791 0.106107 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 4.20064817798528,
"density_atomic": 0.0921800372521383,
"volume": 607.5068059131313,
"volume_molar": 6.533020531905138,
"formula_full": "Li5 Mn17 Si2 O32",
"formula_reduced": "Li5Mn17(SiO16)2",
"formula_anonymous": "A2B5C17D32",
"energy": -455.6051912,
"energy_per_atom": -8.135806985714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.2651912,
"band_gap": 0.3482000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0052315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.661000Z",
"spacegroup": 1
},
{
"id": "mp-653429",
"created_at": "2022-09-04T14:42:55.194715Z",
"structure_string": "Mn14 Fe2 Cl6 O20\n1.0\n0.000000 6.674327 6.674327\n6.674327 0.000000 6.674327\n6.674327 6.674327 0.000000\nMn Fe Cl O\n14 2 6 20\ndirect\n0.648638 0.000000 0.351362 Mn\n0.351362 0.648638 0.000000 Mn\n0.000000 0.000000 0.351362 Mn\n0.648638 0.000000 0.000000 Mn\n0.351362 0.000000 0.648638 Mn\n0.000000 0.351362 0.648638 Mn\n0.000000 0.351362 0.000000 Mn\n0.648638 0.351362 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.648638 0.000000 Mn\n0.000000 0.000000 0.648638 Mn\n0.000000 0.648638 0.351362 Mn\n0.351362 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n0.696509 0.303491 0.303491 Cl\n0.303491 0.696509 0.696509 Cl\n0.696509 0.696509 0.303491 Cl\n0.303491 0.696509 0.303491 Cl\n0.696509 0.303491 0.696509 Cl\n0.303491 0.303491 0.696509 Cl\n0.596281 0.903719 0.903719 O\n0.596281 0.903719 0.596281 O\n0.300043 0.899986 0.899986 O\n0.596281 0.596281 0.903719 O\n0.903719 0.596281 0.903719 O\n0.096281 0.096281 0.403719 O\n0.403719 0.096281 0.096281 O\n0.903719 0.596281 0.596281 O\n0.100014 0.699957 0.100014 O\n0.899986 0.300043 0.899986 O\n0.100014 0.100014 0.100014 O\n0.403719 0.403719 0.096281 O\n0.903719 0.903719 0.596281 O\n0.699957 0.100014 0.100014 O\n0.096281 0.403719 0.403719 O\n0.899986 0.899986 0.300043 O\n0.403719 0.096281 0.403719 O\n0.899986 0.899986 0.899986 O\n0.100014 0.100014 0.699957 O\n0.096281 0.403719 0.096281 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-Mn-O",
"density": 3.9473103144562547,
"density_atomic": 0.07063124363468684,
"volume": 594.6376962754468,
"volume_molar": 8.526171209935402,
"formula_full": "Mn14 Fe2 Cl6 O20",
"formula_reduced": "Mn7FeCl3O10",
"formula_anonymous": "AB3C7D10",
"energy": -335.19728177,
"energy_per_atom": -7.980887661190477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.90928177,
"band_gap": 0.8377999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0071974,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.774000Z",
"spacegroup": 225
},
{
"id": "mp-1244948",
"created_at": "2022-09-04T14:39:26.397005Z",
"structure_string": "Co30 O60\n1.0\n9.794346 0.242139 -0.324002\n0.211904 10.669407 -0.469603\n-0.289064 -0.441594 10.694369\nCo O\n30 60\ndirect\n0.230980 0.248948 0.488009 Co\n0.513719 0.164144 0.562182 Co\n0.062987 0.809546 0.561013 Co\n0.364538 0.950156 0.549097 Co\n0.500782 0.663768 0.327785 Co\n0.484792 0.274734 0.232769 Co\n0.819081 0.243385 0.720286 Co\n0.753964 0.074844 0.171828 Co\n0.265933 0.408875 0.985845 Co\n0.092223 0.800923 0.262568 Co\n0.022738 0.028481 0.435361 Co\n0.940065 0.522436 0.900530 Co\n0.841478 0.039082 0.861848 Co\n0.235794 0.353013 0.720328 Co\n0.202930 0.091429 0.737952 Co\n0.165374 0.654322 0.800430 Co\n0.482208 0.716939 0.747791 Co\n0.305939 0.983039 0.186132 Co\n0.511176 0.425543 0.533971 Co\n0.972522 0.443267 0.632967 Co\n0.590137 0.278911 0.872960 Co\n0.326239 0.747576 0.036129 Co\n0.555618 0.564969 0.052181 Co\n0.281287 0.574474 0.534111 Co\n0.729848 0.928240 0.395070 Co\n0.761275 0.695623 0.214340 Co\n0.891687 0.255216 0.401462 Co\n0.617087 0.882219 0.030554 Co\n0.766512 0.387218 0.184392 Co\n0.431251 0.003889 0.872322 Co\n0.773025 0.673675 0.835525 O\n0.161971 0.971355 0.576926 O\n0.327670 0.723209 0.864926 O\n0.675838 0.747985 0.359644 O\n0.857400 0.084006 0.335792 O\n0.920061 0.907928 0.484294 O\n0.504360 0.150327 0.928512 O\n0.149712 0.214111 0.640276 O\n0.591128 0.441642 0.931250 O\n0.914380 0.871889 0.824096 O\n0.667871 0.936832 0.209929 O\n0.377665 0.124306 0.208252 O\n0.076618 0.185780 0.406867 O\n0.434100 0.897686 0.298544 O\n0.400964 0.058948 0.696075 O\n0.623268 0.264583 0.686267 O\n0.145614 0.960087 0.309929 O\n0.433993 0.656086 0.147962 O\n0.190664 0.693244 0.633750 O\n0.156700 0.430639 0.564137 O\n0.624408 0.045337 0.509464 O\n0.191534 0.599397 0.049868 O\n0.419857 0.917779 0.048244 O\n0.026757 0.849935 0.763169 O\n0.250603 0.259596 0.850935 O\n0.384013 0.835094 0.385978 O\n0.127859 0.128642 0.075590 O\n0.385320 0.302093 0.587886 O\n0.676773 0.635124 0.760911 O\n0.859773 0.674386 0.538163 O\n0.911646 0.095202 0.722775 O\n0.405181 0.545200 0.413489 O\n0.089550 0.640489 0.965296 O\n0.355440 0.099445 0.464166 O\n0.199870 0.846718 0.129221 O\n0.674592 0.240483 0.165803 O\n0.454129 0.553425 0.648889 O\n0.762233 0.997022 0.007425 O\n0.777692 0.208462 0.882515 O\n0.885571 0.393940 0.316602 O\n0.560407 0.311136 0.410209 O\n0.849115 0.557242 0.528759 O\n0.009084 0.093431 0.066913 O\n0.121766 0.728258 0.401415 O\n0.185746 0.381334 0.281401 O\n0.557050 0.863742 0.860190 O\n0.653339 0.534327 0.207095 O\n0.282140 0.319310 0.333583 O\n0.871002 0.407185 0.766565 O\n0.669548 0.712934 0.052464 O\n0.008984 0.581254 0.747395 O\n0.066818 0.372403 0.989054 O\n0.385651 0.374012 0.104560 O\n0.010816 0.411689 0.101338 O\n0.228822 0.994989 0.855890 O\n0.441170 0.820035 0.614117 O\n0.883249 0.476265 0.070099 O\n0.258627 0.487478 0.831730 O\n0.932386 0.746818 0.198117 O\n0.875356 0.297340 0.564859 O\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.066161734206108,
"density_atomic": 0.08078674065638966,
"volume": 1114.0442016691466,
"volume_molar": 7.454367772570475,
"formula_full": "Co30 O60",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -544.63914728,
"energy_per_atom": -6.051546080888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.4991472800001,
"band_gap": 0.0128,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0230196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.903000Z",
"spacegroup": 1
},
{
"id": "mp-1207676",
"created_at": "2022-09-04T14:41:45.272849Z",
"structure_string": "Yb4 Eu12 O24\n1.0\n-5.440375 5.440375 5.440375\n5.440375 -5.440375 5.440375\n5.440375 5.440375 -5.440375\nYb Eu O\n4 12 24\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.218223 0.968223 0.250000 Eu\n0.781777 0.031777 0.750000 Eu\n0.281777 0.531777 0.750000 Eu\n0.968223 0.250000 0.218223 Eu\n0.718223 0.468223 0.250000 Eu\n0.031777 0.750000 0.781777 Eu\n0.531777 0.750000 0.281777 Eu\n0.468223 0.250000 0.718223 Eu\n0.250000 0.218223 0.968223 Eu\n0.750000 0.781777 0.031777 Eu\n0.750000 0.281777 0.531777 Eu\n0.250000 0.718223 0.468223 Eu\n0.042412 0.269323 0.008578 O\n0.957588 0.730677 0.991422 O\n0.457588 0.466167 0.226911 O\n0.739256 0.230677 0.273089 O\n0.269323 0.008578 0.042412 O\n0.542412 0.533833 0.773089 O\n0.260744 0.769323 0.726911 O\n0.730677 0.991422 0.957588 O\n0.760744 0.033833 0.491422 O\n0.466167 0.226911 0.457588 O\n0.239256 0.966167 0.508578 O\n0.533833 0.773089 0.542412 O\n0.230677 0.273089 0.739256 O\n0.769323 0.726911 0.260744 O\n0.033833 0.491422 0.760744 O\n0.966167 0.508578 0.239256 O\n0.008578 0.042412 0.269323 O\n0.991422 0.957588 0.730677 O\n0.273089 0.739256 0.230677 O\n0.726911 0.260744 0.769323 O\n0.491422 0.760744 0.033833 O\n0.508578 0.239256 0.966167 O\n0.226911 0.457588 0.466167 O\n0.773089 0.542412 0.533833 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Yb",
"Eu",
"O"
],
"chemical_system": "Eu-O-Yb",
"density": 7.475800493527589,
"density_atomic": 0.06210313029708681,
"volume": 644.0899163802111,
"volume_molar": 9.697000346345652,
"formula_full": "Yb4 Eu12 O24",
"formula_reduced": "YbEu3O6",
"formula_anonymous": "AB3C6",
"energy": -375.92619646,
"energy_per_atom": -9.3981549115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.43819646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0320169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.198000Z",
"spacegroup": 206
},
{
"id": "mp-1182219",
"created_at": "2022-09-04T14:41:04.871856Z",
"structure_string": "Li16 Fe4 C24 Cl4 O84\n1.0\n4.697132 -8.135670 0.000000\n4.697132 8.135670 0.000000\n0.000000 0.000000 25.624492\nLi Fe C Cl O\n16 4 24 4 84\ndirect\n0.000000 0.000000 0.890359 Li\n0.000000 0.000000 0.609641 Li\n0.000000 0.000000 0.390359 Li\n0.000000 0.000000 0.109641 Li\n0.870680 0.741359 0.000000 Li\n0.258641 0.129320 0.000000 Li\n0.870680 0.129320 0.000000 Li\n0.870680 0.741359 0.500000 Li\n0.258641 0.129320 0.500000 Li\n0.870680 0.129320 0.500000 Li\n0.949586 0.618496 0.750000 Li\n0.381504 0.331089 0.750000 Li\n0.668911 0.050414 0.750000 Li\n0.381504 0.050414 0.250000 Li\n0.668911 0.618496 0.250000 Li\n0.949586 0.331089 0.250000 Li\n0.333333 0.666667 0.897125 Fe\n0.333333 0.666667 0.602875 Fe\n0.333333 0.666667 0.397125 Fe\n0.333333 0.666667 0.102875 Fe\n0.122214 0.789694 0.922681 C\n0.210306 0.332520 0.922681 C\n0.667480 0.877786 0.922681 C\n0.122214 0.789694 0.577319 C\n0.210306 0.332520 0.577319 C\n0.667480 0.877786 0.577319 C\n0.210306 0.877786 0.422681 C\n0.667480 0.789694 0.422681 C\n0.122214 0.332520 0.422681 C\n0.210306 0.877786 0.077319 C\n0.667480 0.789694 0.077319 C\n0.122214 0.332520 0.077319 C\n0.216120 0.884349 0.872437 C\n0.115651 0.331771 0.872437 C\n0.668229 0.783880 0.872437 C\n0.216120 0.884349 0.627563 C\n0.115651 0.331771 0.627563 C\n0.668229 0.783880 0.627563 C\n0.115651 0.783880 0.372437 C\n0.668229 0.884349 0.372437 C\n0.216120 0.331771 0.372437 C\n0.115651 0.783880 0.127563 C\n0.668229 0.884349 0.127563 C\n0.216120 0.331771 0.127563 C\n0.666667 0.333333 0.855460 Cl\n0.666667 0.333333 0.644540 Cl\n0.666667 0.333333 0.355460 Cl\n0.666667 0.333333 0.144540 Cl\n0.161487 0.687497 0.940455 O\n0.312503 0.473990 0.940455 O\n0.526010 0.838513 0.940455 O\n0.161487 0.687497 0.559545 O\n0.312503 0.473990 0.559545 O\n0.526010 0.838513 0.559545 O\n0.312503 0.838513 0.440455 O\n0.526010 0.687497 0.440455 O\n0.161487 0.473990 0.440455 O\n0.312503 0.838513 0.059545 O\n0.526010 0.687497 0.059545 O\n0.161487 0.473990 0.059545 O\n0.020214 0.823078 0.943128 O\n0.176922 0.197135 0.943128 O\n0.802865 0.979786 0.943128 O\n0.020214 0.823078 0.556872 O\n0.176922 0.197135 0.556872 O\n0.802865 0.979786 0.556872 O\n0.176922 0.979786 0.443128 O\n0.802865 0.823078 0.443128 O\n0.020214 0.197135 0.443128 O\n0.176922 0.979786 0.056872 O\n0.802865 0.823078 0.056872 O\n0.020214 0.197135 0.056872 O\n0.187064 0.988901 0.853498 O\n0.011099 0.198164 0.853498 O\n0.801836 0.812936 0.853498 O\n0.187064 0.988901 0.646502 O\n0.011099 0.198164 0.646502 O\n0.801836 0.812936 0.646502 O\n0.011099 0.812936 0.353498 O\n0.801836 0.988901 0.353498 O\n0.187064 0.198164 0.353498 O\n0.011099 0.812936 0.146502 O\n0.801836 0.988901 0.146502 O\n0.187064 0.198164 0.146502 O\n0.320264 0.843437 0.855827 O\n0.156563 0.476827 0.855827 O\n0.523173 0.679736 0.855827 O\n0.320264 0.843437 0.644173 O\n0.156563 0.476827 0.644173 O\n0.523173 0.679736 0.644173 O\n0.156563 0.679736 0.355827 O\n0.523173 0.843437 0.355827 O\n0.320264 0.476827 0.355827 O\n0.156563 0.679736 0.144173 O\n0.523173 0.843437 0.144173 O\n0.320264 0.476827 0.144173 O\n0.602033 0.484398 0.982080 O\n0.515602 0.117634 0.982080 O\n0.882366 0.397967 0.982080 O\n0.602033 0.484398 0.517920 O\n0.515602 0.117634 0.517920 O\n0.882366 0.397967 0.517920 O\n0.515602 0.397967 0.482080 O\n0.882366 0.484398 0.482080 O\n0.602033 0.117634 0.482080 O\n0.515602 0.397967 0.017920 O\n0.882366 0.484398 0.017920 O\n0.602033 0.117634 0.017920 O\n0.900640 0.581971 0.825652 O\n0.418029 0.318668 0.825652 O\n0.681332 0.099360 0.825652 O\n0.900640 0.581971 0.674348 O\n0.418029 0.318668 0.674348 O\n0.681332 0.099360 0.674348 O\n0.418029 0.099360 0.325652 O\n0.681332 0.581971 0.325652 O\n0.900640 0.318668 0.325652 O\n0.418029 0.099360 0.174348 O\n0.681332 0.581971 0.174348 O\n0.900640 0.318668 0.174348 O\n0.191463 0.869712 0.750000 O\n0.130288 0.321752 0.750000 O\n0.678248 0.808537 0.750000 O\n0.130288 0.808537 0.250000 O\n0.678248 0.869712 0.250000 O\n0.191463 0.321752 0.250000 O\n0.121280 0.451265 0.750000 O\n0.548735 0.670015 0.750000 O\n0.329985 0.878720 0.750000 O\n0.548735 0.878720 0.250000 O\n0.329985 0.451265 0.250000 O\n0.121280 0.670015 0.250000 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
"Li",
"Fe",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-Li-O",
"density": 1.7877301350747152,
"density_atomic": 0.06740041674036294,
"volume": 1958.444864050097,
"volume_molar": 8.934871698491477,
"formula_full": "Li16 Fe4 C24 Cl4 O84",
"formula_reduced": "Li4FeC6ClO21",
"formula_anonymous": "ABC4D6E21",
"energy": -822.83208822,
"energy_per_atom": -6.2335764259090904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -800.28408822,
"band_gap": 0.4318999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 68.359207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.450000Z",
"spacegroup": 188
},
{
"id": "mp-1182046",
"created_at": "2022-09-04T14:47:40.048560Z",
"structure_string": "Eu10 Si6 H2\n1.0\n-3.865870 3.865870 7.222961\n3.865870 -3.865870 7.222961\n3.865870 3.865870 -7.222961\nEu Si H\n10 6 2\ndirect\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Eu\n0.523105 0.023105 0.843691 Eu\n0.179414 0.679414 0.156309 Eu\n0.023105 0.179414 0.500000 Eu\n0.679414 0.523105 0.500000 Eu\n0.476895 0.976895 0.156309 Eu\n0.820586 0.320586 0.843691 Eu\n0.976895 0.820586 0.500000 Eu\n0.320586 0.476895 0.500000 Eu\n0.250000 0.250000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n0.890177 0.390177 0.280353 Si\n0.109823 0.609823 0.719647 Si\n0.390177 0.109823 0.500000 Si\n0.609823 0.890177 0.500000 Si\n0.250000 0.750000 0.500000 H\n0.750000 0.250000 0.500000 H\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Eu",
"Si",
"H"
],
"chemical_system": "Eu-H-Si",
"density": 6.499941470119934,
"density_atomic": 0.04168720255991897,
"volume": 431.78718874522116,
"volume_molar": 14.446017938824497,
"formula_full": "Eu10 Si6 H2",
"formula_reduced": "Eu5Si3H",
"formula_anonymous": "AB3C5",
"energy": -151.24182229,
"energy_per_atom": -8.402323460555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.30982229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.8748429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.286000Z",
"spacegroup": 140
}
]
}