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=-energy&page=12161",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12159",
"results": [
{
"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-1099861",
"created_at": "2022-09-04T14:40:39.013432Z",
"structure_string": "La28 Sm4 Mn20 Fe12 O80\n1.0\n0.004062 -0.005156 11.175197\n11.867099 0.002105 0.002710\n-5.933492 15.874928 -5.596476\nLa Sm Mn Fe O\n28 4 20 12 80\ndirect\n0.299731 0.065928 0.110601 La\n0.305918 0.063641 0.609007 La\n0.299164 0.566091 0.610601 La\n0.799290 0.065043 0.610559 La\n0.801111 0.567981 0.109413 La\n0.802784 0.564868 0.609444 La\n0.191243 0.435381 0.390105 La\n0.190444 0.434647 0.891683 La\n0.191734 0.933229 0.387297 La\n0.193510 0.935443 0.890732 La\n0.695450 0.435282 0.389367 La\n0.686124 0.933857 0.389894 La\n0.692610 0.933056 0.890030 La\n0.047200 0.294309 0.110605 La\n0.052383 0.294361 0.611211 La\n0.052331 0.794292 0.610125 La\n0.554477 0.292658 0.109934 La\n0.553943 0.296114 0.612001 La\n0.547422 0.794787 0.111123 La\n0.550262 0.791149 0.608400 La\n0.443313 0.209423 0.389574 La\n0.446749 0.206592 0.890111 La\n0.437224 0.704650 0.387386 La\n0.443505 0.704250 0.890357 La\n0.939787 0.203809 0.388146 La\n0.935838 0.206687 0.889991 La\n0.940630 0.704980 0.389437 La\n0.943363 0.705035 0.890590 La\n0.295608 0.567124 0.108184 Sm\n0.799372 0.064972 0.107965 Sm\n0.689796 0.434728 0.892355 Sm\n0.049484 0.793211 0.108802 Sm\n0.003658 0.998612 0.499732 Mn\n0.254603 0.251859 0.001310 Mn\n0.254917 0.249864 0.499546 Mn\n0.753812 0.250248 0.500261 Mn\n0.105493 0.095981 0.247961 Mn\n0.109799 0.098702 0.750989 Mn\n0.108480 0.598005 0.247911 Mn\n0.109369 0.597094 0.750918 Mn\n0.610332 0.096400 0.248744 Mn\n0.609669 0.097120 0.750445 Mn\n0.604689 0.597646 0.248163 Mn\n0.609864 0.596602 0.751037 Mn\n0.357717 0.403986 0.248278 Mn\n0.361279 0.401996 0.750626 Mn\n0.355218 0.901919 0.247869 Mn\n0.360252 0.902366 0.750920 Mn\n0.858890 0.401822 0.248909 Mn\n0.857461 0.403218 0.752035 Mn\n0.858716 0.902356 0.247891 Mn\n0.858591 0.901629 0.750267 Mn\n0.005272 0.999615 0.001161 Fe\n0.003919 0.502422 0.001525 Fe\n0.005104 0.499660 0.499973 Fe\n0.506989 0.998998 0.000834 Fe\n0.503369 0.999488 0.499185 Fe\n0.504962 0.500525 0.000808 Fe\n0.504725 0.502032 0.500262 Fe\n0.255034 0.750444 0.001185 Fe\n0.254683 0.749584 0.500071 Fe\n0.754846 0.249810 0.000583 Fe\n0.756118 0.750608 0.001130 Fe\n0.752853 0.749325 0.499281 Fe\n0.113426 0.116617 0.475166 O\n0.112170 0.117176 0.977499 O\n0.114031 0.616593 0.477897 O\n0.115437 0.619133 0.981928 O\n0.611462 0.119274 0.478467 O\n0.617778 0.115938 0.979671 O\n0.614596 0.618050 0.477707 O\n0.615131 0.613783 0.974807 O\n0.137324 0.387156 0.026159 O\n0.136154 0.382824 0.522370 O\n0.137533 0.880750 0.025654 O\n0.139492 0.880615 0.522801 O\n0.634864 0.380851 0.019232 O\n0.637618 0.384129 0.522940 O\n0.641815 0.883512 0.024967 O\n0.635920 0.885052 0.521617 O\n0.365344 0.107731 0.476590 O\n0.367566 0.109819 0.977135 O\n0.362566 0.612092 0.476430 O\n0.364852 0.610708 0.979561 O\n0.861635 0.106943 0.476187 O\n0.864321 0.110393 0.980164 O\n0.865287 0.609050 0.477462 O\n0.861828 0.609781 0.975044 O\n0.388284 0.397410 0.027992 O\n0.388667 0.394068 0.522446 O\n0.387993 0.889940 0.021675 O\n0.387276 0.888558 0.521487 O\n0.882343 0.390257 0.018556 O\n0.889882 0.389396 0.522440 O\n0.891243 0.893842 0.028677 O\n0.885560 0.885814 0.522398 O\n0.099213 0.120083 0.139825 O\n0.099016 0.116923 0.639641 O\n0.101142 0.620324 0.138900 O\n0.095939 0.616971 0.640191 O\n0.606369 0.115555 0.139553 O\n0.596239 0.117463 0.639682 O\n0.602545 0.619095 0.139713 O\n0.597865 0.615348 0.639872 O\n0.458649 0.387700 0.360565 O\n0.465902 0.383575 0.860431 O\n0.452710 0.882573 0.359083 O\n0.459078 0.881257 0.861146 O\n0.955436 0.382298 0.360141 O\n0.959914 0.383391 0.861726 O\n0.959808 0.880764 0.358310 O\n0.956740 0.883154 0.861722 O\n0.352582 0.269725 0.140869 O\n0.350870 0.272152 0.639491 O\n0.348916 0.769905 0.139480 O\n0.346265 0.772122 0.639814 O\n0.845007 0.270034 0.138460 O\n0.847383 0.272835 0.641104 O\n0.857830 0.771347 0.139769 O\n0.845687 0.772195 0.639169 O\n0.208748 0.226460 0.358692 O\n0.212607 0.229619 0.860950 O\n0.207334 0.727347 0.359441 O\n0.206122 0.727374 0.862058 O\n0.707820 0.228072 0.359457 O\n0.705365 0.229366 0.861113 O\n0.704183 0.726646 0.359896 O\n0.708272 0.728458 0.861104 O\n0.419610 0.071559 0.250152 O\n0.419539 0.071509 0.750168 O\n0.410979 0.572856 0.243961 O\n0.418129 0.572076 0.750270 O\n0.912648 0.072432 0.244953 O\n0.918194 0.072451 0.750870 O\n0.918826 0.570836 0.248980 O\n0.918321 0.570928 0.750354 O\n0.167300 0.428422 0.249796 O\n0.170485 0.427873 0.750939 O\n0.162343 0.923937 0.244046 O\n0.169327 0.928740 0.751022 O\n0.668464 0.429329 0.249421 O\n0.668106 0.427616 0.755741 O\n0.668664 0.927206 0.250454 O\n0.667635 0.927329 0.749539 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.947444740747042,
"density_atomic": 0.0684057881902854,
"volume": 2105.0850199903125,
"volume_molar": 8.803554376492414,
"formula_full": "La28 Sm4 Mn20 Fe12 O80",
"formula_reduced": "La7SmMn5Fe3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1248.77633638,
"energy_per_atom": -8.672057891527778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1133.38433638,
"band_gap": 0.4192,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 147.9297057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.877000Z",
"spacegroup": 1
},
{
"id": "mp-1199408",
"created_at": "2022-09-04T14:42:12.490112Z",
"structure_string": "Ti8 Si40 O104\n1.0\n0.013032 -0.000000 -15.066876\n-10.042256 -10.743516 3.936797\n-10.042256 10.743516 3.936797\nTi Si O\n8 40 104\ndirect\n0.500000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.000000 0.000000 Ti\n0.484968 0.744863 0.995132 Ti\n0.015032 0.004868 0.255137 Ti\n0.515032 0.255137 0.004868 Ti\n0.984968 0.995132 0.744863 Ti\n0.250000 0.814182 0.185818 Si\n0.750000 0.185818 0.814182 Si\n0.385284 0.700191 0.773396 Si\n0.114716 0.226604 0.299809 Si\n0.614716 0.299809 0.226604 Si\n0.885284 0.773396 0.700191 Si\n0.392758 0.993071 0.778088 Si\n0.107242 0.221912 0.006929 Si\n0.607242 0.006929 0.221912 Si\n0.892758 0.778088 0.993071 Si\n0.393340 0.701924 0.173079 Si\n0.106660 0.826921 0.298076 Si\n0.606660 0.298076 0.826921 Si\n0.893340 0.173079 0.701924 Si\n0.400592 0.499215 0.174953 Si\n0.099408 0.825047 0.500785 Si\n0.599408 0.500785 0.825047 Si\n0.900592 0.174953 0.499215 Si\n0.592389 0.797854 0.824704 Si\n0.907611 0.175296 0.202146 Si\n0.407611 0.202146 0.175296 Si\n0.092389 0.824704 0.797854 Si\n0.599690 0.003454 0.826825 Si\n0.900310 0.173175 0.996546 Si\n0.400310 0.996546 0.173175 Si\n0.099690 0.826825 0.003454 Si\n0.600114 0.801226 0.219400 Si\n0.899886 0.780600 0.198774 Si\n0.399886 0.198774 0.780600 Si\n0.100114 0.219400 0.801226 Si\n0.607872 0.504139 0.224148 Si\n0.892128 0.775852 0.495861 Si\n0.392128 0.495861 0.775852 Si\n0.107872 0.224148 0.504139 Si\n0.740391 0.689043 0.811722 Si\n0.759609 0.188278 0.310957 Si\n0.259609 0.310957 0.188278 Si\n0.240391 0.811722 0.689043 Si\n0.750000 0.692629 0.307371 Si\n0.250000 0.307371 0.692629 Si\n0.299974 0.735355 0.707232 O\n0.200026 0.292768 0.264645 O\n0.700026 0.264645 0.292768 O\n0.799974 0.707232 0.735355 O\n0.391950 0.721066 0.880836 O\n0.108050 0.119164 0.278934 O\n0.608050 0.278934 0.119164 O\n0.891950 0.880836 0.721066 O\n0.487225 0.753694 0.754311 O\n0.012775 0.245689 0.246306 O\n0.512775 0.246306 0.245689 O\n0.987225 0.754311 0.753694 O\n0.363911 0.590940 0.750220 O\n0.136089 0.249780 0.409060 O\n0.636089 0.409060 0.249780 O\n0.863911 0.750220 0.590940 O\n0.311683 0.913795 0.709785 O\n0.188317 0.290215 0.086205 O\n0.688317 0.086205 0.290215 O\n0.811683 0.709785 0.913795 O\n0.400570 0.971531 0.884963 O\n0.099430 0.115037 0.028469 O\n0.599430 0.028469 0.115037 O\n0.900570 0.884963 0.971531 O\n0.495592 0.999700 0.757354 O\n0.004408 0.242646 0.000300 O\n0.504408 0.000300 0.242646 O\n0.995592 0.757354 0.999700 O\n0.396428 0.714219 0.066863 O\n0.103572 0.933137 0.285781 O\n0.603572 0.285781 0.933137 O\n0.896428 0.066863 0.714219 O\n0.495073 0.872746 0.014847 O\n0.004927 0.985153 0.127254 O\n0.504927 0.127254 0.985153 O\n0.995073 0.014847 0.872746 O\n0.502596 0.625525 0.984836 O\n0.997404 0.015164 0.374475 O\n0.497404 0.374475 0.015164 O\n0.002596 0.984836 0.625525 O\n0.405561 0.488482 0.069216 O\n0.094439 0.930784 0.511518 O\n0.594439 0.511518 0.930784 O\n0.905561 0.069216 0.488482 O\n0.373557 0.593847 0.191011 O\n0.126443 0.808989 0.406153 O\n0.626443 0.406153 0.808989 O\n0.873557 0.191011 0.593847 O\n0.505000 0.500479 0.243644 O\n0.995000 0.756356 0.499521 O\n0.495000 0.499521 0.756356 O\n0.005000 0.243644 0.500479 O\n0.320776 0.916550 0.201792 O\n0.179224 0.798208 0.083450 O\n0.679224 0.083450 0.798208 O\n0.820776 0.201792 0.916550 O\n0.310172 0.738572 0.197850 O\n0.189828 0.802150 0.261428 O\n0.689828 0.261428 0.802150 O\n0.810172 0.197850 0.738572 O\n0.588043 0.781103 0.930338 O\n0.911957 0.069662 0.218897 O\n0.411957 0.218897 0.069662 O\n0.088043 0.930338 0.781103 O\n0.592367 0.777010 0.111891 O\n0.907633 0.888109 0.222990 O\n0.407633 0.222990 0.888109 O\n0.092367 0.111891 0.777010 O\n0.596533 0.017872 0.932454 O\n0.903467 0.067546 0.982128 O\n0.403467 0.982128 0.067546 O\n0.096533 0.932454 0.017872 O\n0.600436 0.521431 0.116035 O\n0.899564 0.883965 0.478569 O\n0.399564 0.478569 0.883965 O\n0.100436 0.116035 0.521431 O\n0.626399 0.907555 0.816180 O\n0.873601 0.183820 0.092445 O\n0.373601 0.092445 0.183820 O\n0.126399 0.816180 0.907555 O\n0.668571 0.754185 0.795641 O\n0.831429 0.204359 0.245815 O\n0.331429 0.245815 0.204359 O\n0.168571 0.795641 0.754185 O\n0.496478 0.759309 0.239904 O\n0.003522 0.760096 0.240691 O\n0.503522 0.240691 0.760096 O\n0.996478 0.239904 0.759309 O\n0.635149 0.910995 0.242332 O\n0.864851 0.757668 0.089005 O\n0.364851 0.089005 0.757668 O\n0.135149 0.242332 0.910995 O\n0.677918 0.757548 0.285795 O\n0.822082 0.714205 0.242452 O\n0.322082 0.242452 0.714205 O\n0.177918 0.285795 0.757548 O\n0.690670 0.585997 0.288791 O\n0.809330 0.711209 0.414003 O\n0.309330 0.414003 0.711209 O\n0.190670 0.288791 0.585997 O\n0.680574 0.582732 0.800468 O\n0.819426 0.199532 0.417268 O\n0.319426 0.417268 0.199532 O\n0.180574 0.800468 0.582732 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti",
"density": 1.6198131975897074,
"density_atomic": 0.046769199824035705,
"volume": 3250.0021503870994,
"volume_molar": 12.876296328903816,
"formula_full": "Ti8 Si40 O104",
"formula_reduced": "TiSi5O13",
"formula_anonymous": "AB5C13",
"energy": -1250.02495396,
"energy_per_atom": -8.22384838131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1178.57695396,
"band_gap": 0.0806999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.971000Z",
"spacegroup": 15
},
{
"id": "mp-1195490",
"created_at": "2022-09-04T14:40:56.967276Z",
"structure_string": "Ni4 H128 C16 S8 N8 O64\n1.0\n8.948168 0.000000 0.000000\n0.000000 13.306771 0.000000\n0.000000 0.000000 17.102624\nNi H C S N O\n4 128 16 8 8 64\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.346750 0.420474 0.121444 H\n0.846750 0.079526 0.878556 H\n0.653250 0.920474 0.378556 H\n0.153250 0.579526 0.621444 H\n0.653250 0.579526 0.878556 H\n0.153250 0.920474 0.121444 H\n0.346750 0.079526 0.621444 H\n0.846750 0.420474 0.378556 H\n0.524202 0.401541 0.132003 H\n0.024202 0.098459 0.867997 H\n0.475798 0.901541 0.367997 H\n0.975798 0.598459 0.632003 H\n0.475798 0.598459 0.867997 H\n0.975798 0.901541 0.132003 H\n0.524202 0.098459 0.632003 H\n0.024202 0.401541 0.367997 H\n0.586218 0.660881 0.081448 H\n0.086218 0.839119 0.918552 H\n0.413782 0.160881 0.418552 H\n0.913782 0.339119 0.581448 H\n0.413782 0.339119 0.918552 H\n0.913782 0.160881 0.081448 H\n0.586218 0.839119 0.581448 H\n0.086218 0.660881 0.418552 H\n0.710334 0.637821 0.017555 H\n0.210334 0.862179 0.982445 H\n0.289666 0.137821 0.482445 H\n0.789666 0.362179 0.517555 H\n0.289666 0.362179 0.982445 H\n0.789666 0.137821 0.017555 H\n0.710334 0.862179 0.517555 H\n0.210334 0.637821 0.482445 H\n0.770347 0.411914 0.026742 H\n0.270347 0.088086 0.973258 H\n0.229653 0.911914 0.473258 H\n0.729653 0.588086 0.526742 H\n0.229653 0.588086 0.973258 H\n0.729653 0.911914 0.026742 H\n0.770347 0.088086 0.526742 H\n0.270347 0.411914 0.473258 H\n0.657280 0.331725 0.988978 H\n0.157280 0.168275 0.011022 H\n0.342720 0.831725 0.511022 H\n0.842720 0.668275 0.488978 H\n0.342720 0.668275 0.011022 H\n0.842720 0.831725 0.988978 H\n0.657280 0.168275 0.488978 H\n0.157280 0.331725 0.511022 H\n0.773884 0.316309 0.170848 H\n0.273884 0.183691 0.829152 H\n0.226116 0.816309 0.329152 H\n0.726116 0.683691 0.670848 H\n0.226116 0.683691 0.829152 H\n0.726116 0.816309 0.170848 H\n0.773884 0.183691 0.670848 H\n0.273884 0.316309 0.329152 H\n0.672445 0.346074 0.242969 H\n0.172445 0.153926 0.757031 H\n0.327555 0.846074 0.257031 H\n0.827555 0.653926 0.742969 H\n0.327555 0.653926 0.757031 H\n0.827555 0.846074 0.242969 H\n0.672445 0.153926 0.742969 H\n0.172445 0.346074 0.257031 H\n0.612667 0.157875 0.114815 H\n0.112667 0.342125 0.885185 H\n0.387333 0.657875 0.385185 H\n0.887333 0.842125 0.614815 H\n0.387333 0.842125 0.885185 H\n0.887333 0.657875 0.114815 H\n0.612667 0.342125 0.614815 H\n0.112667 0.157875 0.385185 H\n0.521873 0.049288 0.101257 H\n0.021873 0.450712 0.898743 H\n0.478127 0.549288 0.398743 H\n0.978127 0.950712 0.601257 H\n0.478127 0.950712 0.898743 H\n0.978127 0.549288 0.101257 H\n0.521873 0.450712 0.601257 H\n0.021873 0.049288 0.398743 H\n0.699338 0.029819 0.202514 H\n0.199338 0.470181 0.797486 H\n0.300662 0.529819 0.297486 H\n0.800662 0.970181 0.702514 H\n0.300662 0.970181 0.797486 H\n0.800662 0.529819 0.202514 H\n0.699338 0.470181 0.702514 H\n0.199338 0.029819 0.297486 H\n0.610026 0.131315 0.255582 H\n0.110026 0.368685 0.744418 H\n0.389974 0.631315 0.244418 H\n0.889974 0.868685 0.755582 H\n0.389974 0.868685 0.744418 H\n0.889974 0.631315 0.255582 H\n0.610026 0.368685 0.755582 H\n0.110026 0.131315 0.244418 H\n0.512285 0.016308 0.238106 H\n0.012285 0.483692 0.761894 H\n0.487715 0.516308 0.261894 H\n0.987715 0.983692 0.738106 H\n0.487715 0.983692 0.761894 H\n0.987715 0.516308 0.238106 H\n0.512285 0.483692 0.738106 H\n0.012285 0.016308 0.261894 H\n0.356562 0.199672 0.096121 H\n0.856562 0.300328 0.903879 H\n0.643438 0.699672 0.403879 H\n0.143438 0.800328 0.596121 H\n0.643438 0.800328 0.903879 H\n0.143438 0.699672 0.096121 H\n0.356562 0.300328 0.596121 H\n0.856562 0.199672 0.403879 H\n0.308386 0.114718 0.172745 H\n0.808386 0.385282 0.827255 H\n0.691614 0.614718 0.327255 H\n0.191614 0.885282 0.672745 H\n0.691614 0.885282 0.827255 H\n0.191614 0.614718 0.172745 H\n0.308386 0.385282 0.672745 H\n0.808386 0.114718 0.327255 H\n0.413298 0.226391 0.194605 H\n0.913298 0.273609 0.805395 H\n0.586702 0.726391 0.305395 H\n0.086702 0.773609 0.694605 H\n0.586702 0.773609 0.805395 H\n0.086702 0.726391 0.194605 H\n0.413298 0.273609 0.694605 H\n0.913298 0.226391 0.305395 H\n0.594393 0.069098 0.214468 C\n0.094393 0.430902 0.785532 C\n0.405607 0.569098 0.285532 C\n0.905607 0.930902 0.714468 C\n0.405607 0.930902 0.785532 C\n0.905607 0.569098 0.214468 C\n0.594393 0.430902 0.714468 C\n0.094393 0.069098 0.285532 C\n0.393075 0.167104 0.151440 C\n0.893075 0.332896 0.848560 C\n0.606925 0.667104 0.348560 C\n0.106925 0.832896 0.651440 C\n0.606925 0.832896 0.848560 C\n0.106925 0.667104 0.151440 C\n0.393075 0.332896 0.651440 C\n0.893075 0.167104 0.348560 C\n0.943663 0.657380 0.905614 S\n0.443663 0.842620 0.094386 S\n0.056337 0.157380 0.594386 S\n0.556337 0.342620 0.405614 S\n0.056337 0.342620 0.094386 S\n0.556337 0.157380 0.905614 S\n0.943663 0.842620 0.405614 S\n0.443663 0.657380 0.594386 S\n0.534941 0.110616 0.139771 N\n0.034941 0.389384 0.860229 N\n0.465059 0.610616 0.360229 N\n0.965059 0.889384 0.639771 N\n0.465059 0.889384 0.860229 N\n0.965059 0.610616 0.139771 N\n0.534941 0.389384 0.639771 N\n0.034941 0.110616 0.360229 N\n0.864751 0.700201 0.975736 O\n0.364751 0.799799 0.024264 O\n0.135249 0.200201 0.524264 O\n0.635249 0.299799 0.475736 O\n0.135249 0.299799 0.024264 O\n0.635249 0.200201 0.975736 O\n0.864751 0.799799 0.475736 O\n0.364751 0.700201 0.524264 O\n0.831631 0.614895 0.849643 O\n0.331631 0.885105 0.150357 O\n0.168369 0.114895 0.650357 O\n0.668369 0.385105 0.349643 O\n0.168369 0.385105 0.150357 O\n0.668369 0.114895 0.849643 O\n0.831631 0.885105 0.349643 O\n0.331631 0.614895 0.650357 O\n0.030739 0.738573 0.866308 O\n0.530739 0.761427 0.133692 O\n0.969261 0.238573 0.633692 O\n0.469261 0.261427 0.366308 O\n0.969261 0.261427 0.133692 O\n0.469261 0.238573 0.866308 O\n0.030739 0.761427 0.366308 O\n0.530739 0.738573 0.633692 O\n0.047071 0.575590 0.931439 O\n0.547071 0.924410 0.068561 O\n0.952929 0.075590 0.568561 O\n0.452929 0.424410 0.431439 O\n0.952929 0.424410 0.068561 O\n0.452929 0.075590 0.931439 O\n0.047071 0.924410 0.431439 O\n0.547071 0.575590 0.568561 O\n0.448261 0.448135 0.110964 O\n0.948261 0.051865 0.889036 O\n0.551739 0.948135 0.389036 O\n0.051739 0.551865 0.610964 O\n0.551739 0.551865 0.889036 O\n0.051739 0.948135 0.110964 O\n0.448261 0.051865 0.610964 O\n0.948261 0.448135 0.389036 O\n0.638221 0.604962 0.053570 O\n0.138221 0.895038 0.946430 O\n0.361779 0.104962 0.446430 O\n0.861779 0.395038 0.553570 O\n0.361779 0.395038 0.946430 O\n0.861779 0.104962 0.053570 O\n0.638221 0.895038 0.553570 O\n0.138221 0.604962 0.446430 O\n0.679543 0.404550 0.994272 O\n0.179543 0.095450 0.005728 O\n0.320457 0.904550 0.505728 O\n0.820457 0.595450 0.494272 O\n0.320457 0.595450 0.005728 O\n0.820457 0.904550 0.994272 O\n0.679543 0.095450 0.494272 O\n0.179543 0.404550 0.505728 O\n0.669756 0.328535 0.186922 O\n0.169756 0.171465 0.813078 O\n0.330244 0.828535 0.313078 O\n0.830244 0.671465 0.686922 O\n0.330244 0.671465 0.813078 O\n0.830244 0.828535 0.186922 O\n0.669756 0.171465 0.686922 O\n0.169756 0.328535 0.313078 O\n",
"nsites": 228,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.588836203369097,
"density_atomic": 0.11196061793558174,
"volume": 2036.430346706226,
"volume_molar": 5.378802717456358,
"formula_full": "Ni4 H128 C16 S8 N8 O64",
"formula_reduced": "NiH32C4S2(NO8)2",
"formula_anonymous": "AB2C2D4E16F32",
"energy": -1250.5190904,
"energy_per_atom": -5.48473285263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.4990904,
"band_gap": 4.9927,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.859000Z",
"spacegroup": 61
},
{
"id": "mp-1099978",
"created_at": "2022-09-04T14:39:11.873871Z",
"structure_string": "La24 Sm8 Cr20 Fe12 O80\n1.0\n0.001962 -0.016969 11.119272\n11.544820 -0.012374 0.001880\n-5.791107 16.111096 -5.584821\nLa Sm Cr Fe O\n24 8 20 12 80\ndirect\n0.300390 0.062357 0.610753 La\n0.303063 0.566667 0.613512 La\n0.810279 0.062096 0.614491 La\n0.806095 0.567052 0.619310 La\n0.187132 0.436542 0.382974 La\n0.192621 0.438598 0.887519 La\n0.186909 0.932533 0.378443 La\n0.689841 0.436764 0.387485 La\n0.691710 0.935020 0.386317 La\n0.690922 0.934767 0.884587 La\n0.053271 0.304565 0.117906 La\n0.052531 0.299017 0.613124 La\n0.052484 0.801465 0.616520 La\n0.552177 0.298703 0.114009 La\n0.557738 0.302293 0.611606 La\n0.547728 0.802690 0.117149 La\n0.560233 0.799078 0.614789 La\n0.435858 0.190784 0.378546 La\n0.441085 0.201902 0.886829 La\n0.430991 0.696000 0.380512 La\n0.438899 0.698132 0.886031 La\n0.940297 0.198455 0.382570 La\n0.936339 0.194176 0.884805 La\n0.945366 0.696697 0.382740 La\n0.299556 0.059520 0.115353 Sm\n0.297620 0.563913 0.115330 Sm\n0.801004 0.064884 0.110079 Sm\n0.803521 0.567929 0.113537 Sm\n0.191513 0.938105 0.889418 Sm\n0.690084 0.433866 0.890397 Sm\n0.054561 0.803648 0.116441 Sm\n0.937691 0.701942 0.888240 Sm\n0.005079 -0.000139 0.002224 Cr\n0.002261 0.998521 0.498460 Cr\n0.000544 0.500688 0.996637 Cr\n0.001363 0.499210 0.499792 Cr\n0.500134 0.000438 0.000663 Cr\n0.503795 0.001952 0.502875 Cr\n0.501239 0.502305 0.002205 Cr\n0.500170 0.498821 0.498986 Cr\n0.249394 0.249941 0.000718 Cr\n0.254182 0.251314 0.501355 Cr\n0.247434 0.749964 0.999632 Cr\n0.253577 0.751856 0.501725 Cr\n0.753361 0.252049 0.001409 Cr\n0.750821 0.250432 0.499838 Cr\n0.753250 0.749762 0.001571 Cr\n0.750066 0.748730 0.497377 Cr\n0.119564 0.121240 0.248788 Cr\n0.116007 0.620092 0.240604 Cr\n0.372250 0.877215 0.253854 Cr\n0.878697 0.878192 0.756106 Cr\n0.115550 0.104165 0.752372 Fe\n0.111911 0.606465 0.753081 Fe\n0.617627 0.103108 0.247304 Fe\n0.607463 0.105732 0.746719 Fe\n0.615551 0.604364 0.247916 Fe\n0.615452 0.601479 0.753411 Fe\n0.363529 0.389861 0.246931 Fe\n0.362972 0.393708 0.746443 Fe\n0.365783 0.898657 0.752098 Fe\n0.857453 0.393820 0.247134 Fe\n0.860779 0.397475 0.757608 Fe\n0.862554 0.900374 0.245278 Fe\n0.118057 0.121225 0.481349 O\n0.113044 0.109880 0.974187 O\n0.116132 0.615664 0.479359 O\n0.105711 0.612988 0.968793 O\n0.611364 0.117773 0.479465 O\n0.615157 0.118100 0.978861 O\n0.610081 0.616491 0.475129 O\n0.615252 0.611979 0.974268 O\n0.133310 0.386095 0.021684 O\n0.137806 0.380549 0.521710 O\n0.134145 0.884445 0.026767 O\n0.137982 0.884890 0.527043 O\n0.635599 0.383958 0.020788 O\n0.638019 0.385763 0.524761 O\n0.637108 0.883133 0.026321 O\n0.637653 0.889761 0.522544 O\n0.368319 0.116137 0.484521 O\n0.359063 0.107163 0.972484 O\n0.363091 0.610046 0.476662 O\n0.361723 0.610547 0.975280 O\n0.864547 0.111584 0.479493 O\n0.867219 0.109657 0.980586 O\n0.863367 0.608488 0.473294 O\n0.861950 0.606011 0.970410 O\n0.383463 0.396712 0.027753 O\n0.387388 0.387143 0.524349 O\n0.379533 0.896871 0.025118 O\n0.391881 0.893105 0.526257 O\n0.882949 0.397943 0.021671 O\n0.886424 0.390346 0.524039 O\n0.891078 0.894030 0.028091 O\n0.886168 0.888296 0.520954 O\n0.090049 0.106014 0.125712 O\n0.095611 0.117984 0.643892 O\n0.084231 0.605052 0.117984 O\n0.100183 0.618325 0.644641 O\n0.612690 0.118995 0.142004 O\n0.581774 0.106291 0.631172 O\n0.613827 0.622198 0.143040 O\n0.601598 0.615103 0.645226 O\n0.452737 0.375949 0.356205 O\n0.463166 0.381246 0.853159 O\n0.446434 0.901141 0.379450 O\n0.462297 0.879378 0.857848 O\n0.956687 0.381293 0.354839 O\n0.950648 0.392286 0.871299 O\n0.955813 0.879661 0.355323 O\n0.960189 0.896078 0.879553 O\n0.352880 0.263795 0.140387 O\n0.328784 0.279857 0.629491 O\n0.342706 0.764513 0.135212 O\n0.350034 0.776941 0.643750 O\n0.855084 0.272905 0.141510 O\n0.844409 0.279049 0.647975 O\n0.866829 0.768533 0.142319 O\n0.838450 0.773792 0.634839 O\n0.203027 0.224408 0.376013 O\n0.212364 0.229901 0.858684 O\n0.202088 0.725095 0.362578 O\n0.208036 0.731642 0.858816 O\n0.706099 0.222975 0.358079 O\n0.708583 0.223193 0.854818 O\n0.696898 0.726082 0.357901 O\n0.719630 0.725287 0.857694 O\n0.425884 0.067160 0.243978 O\n0.417614 0.074863 0.748937 O\n0.422682 0.559909 0.242422 O\n0.423868 0.567830 0.749010 O\n0.901228 0.071751 0.243201 O\n0.924278 0.075215 0.750259 O\n0.901857 0.568660 0.244119 O\n0.925869 0.568630 0.758576 O\n0.178463 0.431065 0.250321 O\n0.173181 0.431154 0.749889 O\n0.159568 0.928970 0.245891 O\n0.177385 0.934403 0.757894 O\n0.669234 0.428844 0.250480 O\n0.667967 0.425227 0.755622 O\n0.677975 0.930235 0.251655 O\n0.657211 0.932399 0.749911 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.048643356237216,
"density_atomic": 0.06969009843370032,
"volume": 2066.2906673463003,
"volume_molar": 8.641314756828997,
"formula_full": "La24 Sm8 Cr20 Fe12 O80",
"formula_reduced": "La6Sm2Cr5Fe3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1250.80246536,
"energy_per_atom": -8.686128231666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.79046536,
"band_gap": 0.4553999999999991,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 127.9999981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.475000Z",
"spacegroup": 1
},
{
"id": "mp-1247666",
"created_at": "2022-09-04T14:45:09.283012Z",
"structure_string": "Ca32 Ti12 Mn20 O92\n1.0\n10.936242 -0.004728 -0.042103\n-0.006497 15.415606 -0.012104\n-0.041316 -0.008535 10.774822\nCa Ti Mn O\n32 12 20 92\ndirect\n0.013312 0.121321 0.504212 Ca\n0.014320 0.118151 0.996724 Ca\n0.020312 0.625787 0.498973 Ca\n0.014336 0.626133 0.994081 Ca\n0.530342 0.131753 0.505862 Ca\n0.537093 0.122805 0.973692 Ca\n0.526361 0.624447 0.497851 Ca\n0.526715 0.625397 0.993490 Ca\n0.495186 0.382246 0.995264 Ca\n0.480345 0.384024 0.507108 Ca\n0.489299 0.870248 0.996805 Ca\n0.483529 0.864475 0.512825 Ca\n0.965905 0.386070 0.998512 Ca\n0.974549 0.381173 0.506064 Ca\n0.973027 0.869611 0.003300 Ca\n0.968577 0.869363 0.505961 Ca\n0.233051 0.390422 0.256693 Ca\n0.228361 0.383030 0.737174 Ca\n0.230522 0.872931 0.246128 Ca\n0.231960 0.866430 0.748378 Ca\n0.727149 0.382870 0.243904 Ca\n0.723671 0.378945 0.746553 Ca\n0.728147 0.866793 0.246055 Ca\n0.724398 0.871505 0.744464 Ca\n0.245040 0.121157 0.264057 Ca\n0.277496 0.119244 0.739087 Ca\n0.277371 0.626589 0.262142 Ca\n0.272202 0.625003 0.751610 Ca\n0.774333 0.118680 0.253824 Ca\n0.767170 0.125391 0.753215 Ca\n0.764215 0.625313 0.252965 Ca\n0.772095 0.625672 0.755333 Ca\n0.995995 0.995525 0.249305 Ti\n0.988718 0.996979 0.755985 Ti\n0.996603 0.501941 0.250446 Ti\n0.251408 0.996047 0.996552 Ti\n0.232301 0.991684 0.511968 Ti\n0.249948 0.503692 0.005749 Ti\n0.257332 0.245233 0.967213 Ti\n0.245726 0.253483 0.500665 Ti\n0.251566 0.746984 0.003531 Ti\n0.987915 0.250328 0.267505 Ti\n0.988887 0.251929 0.748827 Ti\n0.999086 0.748428 0.251759 Ti\n0.000643 0.501125 0.749297 Mn\n0.506802 0.989646 0.244527 Mn\n0.502499 0.999157 0.748572 Mn\n0.500093 0.503581 0.251613 Mn\n0.500596 0.501409 0.749289 Mn\n0.251742 0.503865 0.500559 Mn\n0.747813 0.998177 0.999297 Mn\n0.745219 0.000529 0.500225 Mn\n0.747414 0.501633 0.999414 Mn\n0.750277 0.500595 0.502071 Mn\n0.252204 0.748176 0.499941 Mn\n0.750394 0.249599 0.000648 Mn\n0.747304 0.251648 0.501632 Mn\n0.748808 0.750203 0.999734 Mn\n0.749917 0.748385 0.501931 Mn\n0.000923 0.749019 0.749985 Mn\n0.515345 0.255784 0.260953 Mn\n0.504591 0.251245 0.744850 Mn\n0.500507 0.748179 0.253019 Mn\n0.501462 0.747392 0.751027 Mn\n0.102754 0.264458 0.593347 O\n0.108041 0.771131 0.105288 O\n0.106117 0.771995 0.604243 O\n0.588082 0.260479 0.102352 O\n0.601878 0.270027 0.593990 O\n0.605773 0.771254 0.106371 O\n0.607451 0.766629 0.607101 O\n0.396825 0.211507 0.367662 O\n0.403209 0.228261 0.898611 O\n0.396574 0.725550 0.396952 O\n0.394681 0.731659 0.894913 O\n0.899902 0.229911 0.403638 O\n0.902620 0.232116 0.898083 O\n0.893963 0.732281 0.395526 O\n0.897396 0.731741 0.896205 O\n0.150807 0.240725 0.336788 O\n0.149759 0.228990 0.842525 O\n0.146053 0.732068 0.355059 O\n0.146249 0.731154 0.854957 O\n0.656267 0.223595 0.351636 O\n0.651711 0.230512 0.853846 O\n0.645931 0.728639 0.354089 O\n0.645522 0.729024 0.854899 O\n0.351553 0.265418 0.638107 O\n0.356311 0.769454 0.145289 O\n0.355384 0.769188 0.644954 O\n0.864275 0.272327 0.144196 O\n0.851987 0.272051 0.648514 O\n0.857058 0.769562 0.143562 O\n0.857147 0.772040 0.646962 O\n0.356806 0.486145 0.145930 O\n0.355365 0.481307 0.644297 O\n0.352372 0.998708 0.160539 O\n0.356372 0.983433 0.640425 O\n0.855563 0.481507 0.143624 O\n0.856653 0.477044 0.646559 O\n0.852948 0.979878 0.146281 O\n0.853268 0.979443 0.645644 O\n0.145878 0.012107 0.357281 O\n0.146408 0.025256 0.860412 O\n0.147187 0.518799 0.354972 O\n0.147377 0.514859 0.854935 O\n0.630057 0.029131 0.358181 O\n0.648416 0.020083 0.849400 O\n0.647271 0.518918 0.353034 O\n0.644962 0.520909 0.853849 O\n0.394108 0.022184 0.896273 O\n0.396915 0.522547 0.395345 O\n0.393077 0.512315 0.895487 O\n0.890908 0.021064 0.393836 O\n0.895057 0.016448 0.896660 O\n0.895674 0.516467 0.395652 O\n0.896920 0.517451 0.897392 O\n0.105266 0.482446 0.104422 O\n0.105860 0.479710 0.605541 O\n0.106049 0.983297 0.104776 O\n0.100653 0.977309 0.606313 O\n0.606348 0.481154 0.106001 O\n0.606525 0.480802 0.604971 O\n0.603185 0.985911 0.095323 O\n0.599457 0.980290 0.599256 O\n0.014353 0.374444 0.277790 O\n0.014496 0.374814 0.784989 O\n0.008285 0.875486 0.286395 O\n0.013593 0.874744 0.788603 O\n0.496278 0.377981 0.285720 O\n0.507171 0.374941 0.782528 O\n0.505791 0.872209 0.296260 O\n0.507212 0.874633 0.784103 O\n0.493641 0.125959 0.715722 O\n0.492001 0.625476 0.208188 O\n0.487942 0.623790 0.714068 O\n0.998840 0.128140 0.214279 O\n0.988789 0.123973 0.714543 O\n0.991468 0.625390 0.213637 O\n0.989103 0.624842 0.711466 O\n0.228787 0.150108 0.062519 O\n0.245392 0.119713 0.519047 O\n0.239360 0.624840 0.038604 O\n0.235496 0.626080 0.539774 O\n0.745868 0.124207 0.038800 O\n0.743493 0.126459 0.541574 O\n0.742997 0.625782 0.037399 O\n0.744242 0.623366 0.538634 O\n0.263993 0.374078 0.464455 O\n0.255442 0.361090 0.007546 O\n0.269708 0.877403 0.458320 O\n0.264154 0.879173 0.968235 O\n0.759999 0.374227 0.458471 O\n0.751356 0.375365 0.964934 O\n0.755048 0.876075 0.461410 O\n0.756306 0.874811 0.961200 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.047491812109036,
"density_atomic": 0.08588010008296496,
"volume": 1816.4860060630497,
"volume_molar": 7.012265651975576,
"formula_full": "Ca32 Ti12 Mn20 O92",
"formula_reduced": "Ca8Ti3Mn5O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1250.9667699200002,
"energy_per_atom": -8.019017755897437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.40276992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0000057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.001000Z",
"spacegroup": 1
},
{
"id": "mp-24013",
"created_at": "2022-09-04T14:41:36.440106Z",
"structure_string": "Cr8 Cu8 H144 N48 Cl40\n1.0\n13.779177 0.000000 7.955412\n4.593059 12.991133 7.955412\n0.000000 0.000000 15.910823\nH N Cl Cr Cu\n144 48 40 8 8\ndirect\n0.999238 0.926746 0.190365 H\n0.573254 0.309635 0.116349 H\n0.116349 0.500762 0.573254 H\n0.573254 0.116349 0.500762 H\n0.309635 0.500762 0.116349 H\n0.309635 0.116349 0.573254 H\n0.116349 0.309635 0.500762 H\n0.190365 0.999238 0.926746 H\n0.926746 0.190365 0.999238 H\n0.383651 0.999238 0.190365 H\n0.926746 0.383651 0.190365 H\n0.383651 0.926746 0.999238 H\n0.190365 0.926746 0.383651 H\n0.999238 0.190365 0.383651 H\n0.999238 0.383651 0.926746 H\n0.116349 0.573254 0.309635 H\n0.500762 0.116349 0.309635 H\n0.500762 0.573254 0.116349 H\n0.573254 0.500762 0.309635 H\n0.309635 0.573254 0.500762 H\n0.500762 0.309635 0.573254 H\n0.190365 0.383651 0.999238 H\n0.383651 0.190365 0.926746 H\n0.926746 0.999238 0.383651 H\n0.000762 0.073254 0.809635 H\n0.426746 0.690365 0.883651 H\n0.883651 0.499238 0.426746 H\n0.426746 0.883651 0.499238 H\n0.690365 0.499238 0.883651 H\n0.690365 0.883651 0.426746 H\n0.883651 0.690365 0.499238 H\n0.809635 0.000762 0.073254 H\n0.073254 0.809635 0.000762 H\n0.616349 0.000762 0.809635 H\n0.073254 0.616349 0.809635 H\n0.616349 0.073254 0.000762 H\n0.809635 0.073254 0.616349 H\n0.000762 0.809635 0.616349 H\n0.000762 0.616349 0.073254 H\n0.883651 0.426746 0.690365 H\n0.499238 0.883651 0.690365 H\n0.499238 0.426746 0.883651 H\n0.426746 0.499238 0.690365 H\n0.690365 0.426746 0.499238 H\n0.499238 0.690365 0.426746 H\n0.809635 0.616349 0.000762 H\n0.616349 0.809635 0.073254 H\n0.073254 0.000762 0.616349 H\n0.879194 0.975795 0.193803 H\n0.524205 0.306197 0.048792 H\n0.048792 0.620806 0.524205 H\n0.524205 0.048792 0.620806 H\n0.306197 0.620806 0.048792 H\n0.306197 0.048792 0.524205 H\n0.048792 0.306197 0.620806 H\n0.193803 0.879194 0.975795 H\n0.975795 0.193803 0.879194 H\n0.451208 0.879194 0.193803 H\n0.975795 0.451208 0.193803 H\n0.451208 0.975795 0.879194 H\n0.193803 0.975795 0.451208 H\n0.879194 0.193803 0.451208 H\n0.879194 0.451208 0.975795 H\n0.048792 0.524205 0.306197 H\n0.620806 0.048792 0.306197 H\n0.620806 0.524205 0.048792 H\n0.524205 0.620806 0.306197 H\n0.306197 0.524205 0.620806 H\n0.620806 0.306197 0.524205 H\n0.193803 0.451208 0.879194 H\n0.451208 0.193803 0.975795 H\n0.975795 0.879194 0.451208 H\n0.120806 0.024205 0.806197 H\n0.475795 0.693803 0.951208 H\n0.951208 0.379194 0.475795 H\n0.475795 0.951208 0.379194 H\n0.693803 0.379194 0.951208 H\n0.693803 0.951208 0.475795 H\n0.951208 0.693803 0.379194 H\n0.806197 0.120806 0.024205 H\n0.024205 0.806197 0.120806 H\n0.548792 0.120806 0.806197 H\n0.024205 0.548792 0.806197 H\n0.548792 0.024205 0.120806 H\n0.806197 0.024205 0.548792 H\n0.120806 0.806197 0.548792 H\n0.120806 0.548792 0.024205 H\n0.951208 0.475795 0.693803 H\n0.379194 0.951208 0.693803 H\n0.379194 0.475795 0.951208 H\n0.475795 0.379194 0.693803 H\n0.693803 0.475795 0.379194 H\n0.379194 0.693803 0.475795 H\n0.806197 0.548792 0.120806 H\n0.548792 0.806197 0.024205 H\n0.024205 0.120806 0.548792 H\n0.938979 0.053209 0.163516 H\n0.446791 0.336484 0.155704 H\n0.155704 0.561021 0.446791 H\n0.446791 0.155704 0.561021 H\n0.336484 0.561021 0.155704 H\n0.336484 0.155704 0.446791 H\n0.155704 0.336484 0.561021 H\n0.163516 0.938979 0.053209 H\n0.053209 0.163516 0.938979 H\n0.344296 0.938979 0.163516 H\n0.053209 0.344296 0.163516 H\n0.344296 0.053209 0.938979 H\n0.163516 0.053209 0.344296 H\n0.938979 0.163516 0.344296 H\n0.938979 0.344296 0.053209 H\n0.155704 0.446791 0.336484 H\n0.561021 0.155704 0.336484 H\n0.561021 0.446791 0.155704 H\n0.446791 0.561021 0.336484 H\n0.336484 0.446791 0.561021 H\n0.561021 0.336484 0.446791 H\n0.163516 0.344296 0.938979 H\n0.344296 0.163516 0.053209 H\n0.053209 0.938979 0.344296 H\n0.061021 0.946791 0.836484 H\n0.553209 0.663516 0.844296 H\n0.844296 0.438979 0.553209 H\n0.553209 0.844296 0.438979 H\n0.663516 0.438979 0.844296 H\n0.663516 0.844296 0.553209 H\n0.844296 0.663516 0.438979 H\n0.836484 0.061021 0.946791 H\n0.946791 0.836484 0.061021 H\n0.655704 0.061021 0.836484 H\n0.946791 0.655704 0.836484 H\n0.655704 0.946791 0.061021 H\n0.836484 0.946791 0.655704 H\n0.061021 0.836484 0.655704 H\n0.061021 0.655704 0.946791 H\n0.844296 0.553209 0.663516 H\n0.438979 0.844296 0.663516 H\n0.438979 0.553209 0.844296 H\n0.553209 0.438979 0.663516 H\n0.663516 0.553209 0.438979 H\n0.438979 0.663516 0.553209 H\n0.836484 0.655704 0.061021 H\n0.655704 0.836484 0.946791 H\n0.946791 0.061021 0.655704 H\n0.948488 0.989102 0.153822 N\n0.510898 0.346178 0.091412 N\n0.091412 0.551512 0.510898 N\n0.510898 0.091412 0.551512 N\n0.346178 0.551512 0.091412 N\n0.346178 0.091412 0.510898 N\n0.091412 0.346178 0.551512 N\n0.153822 0.948488 0.989102 N\n0.989102 0.153822 0.948488 N\n0.408588 0.948488 0.153822 N\n0.989102 0.408588 0.153822 N\n0.408588 0.989102 0.948488 N\n0.153822 0.989102 0.408588 N\n0.948488 0.153822 0.408588 N\n0.948488 0.408588 0.989102 N\n0.091412 0.510898 0.346178 N\n0.551512 0.091412 0.346178 N\n0.551512 0.510898 0.091412 N\n0.510898 0.551512 0.346178 N\n0.346178 0.510898 0.551512 N\n0.551512 0.346178 0.510898 N\n0.153822 0.408588 0.948488 N\n0.408588 0.153822 0.989102 N\n0.989102 0.948488 0.408588 N\n0.051512 0.010898 0.846178 N\n0.489102 0.653822 0.908588 N\n0.908588 0.448488 0.489102 N\n0.489102 0.908588 0.448488 N\n0.653822 0.448488 0.908588 N\n0.653822 0.908588 0.489102 N\n0.908588 0.653822 0.448488 N\n0.846178 0.051512 0.010898 N\n0.010898 0.846178 0.051512 N\n0.591412 0.051512 0.846178 N\n0.010898 0.591412 0.846178 N\n0.591412 0.010898 0.051512 N\n0.846178 0.010898 0.591412 N\n0.051512 0.846178 0.591412 N\n0.051512 0.591412 0.010898 N\n0.908588 0.489102 0.653822 N\n0.448488 0.908588 0.653822 N\n0.448488 0.489102 0.908588 N\n0.489102 0.448488 0.653822 N\n0.653822 0.489102 0.448488 N\n0.448488 0.653822 0.489102 N\n0.846178 0.591412 0.051512 N\n0.591412 0.846178 0.010898 N\n0.010898 0.051512 0.591412 N\n0.191061 0.191061 0.191061 Cl\n0.308939 0.308939 0.573184 Cl\n0.573184 0.308939 0.308939 Cl\n0.308939 0.573184 0.308939 Cl\n0.926816 0.191061 0.191061 Cl\n0.191061 0.926816 0.191061 Cl\n0.191061 0.191061 0.926816 Cl\n0.308939 0.308939 0.308939 Cl\n0.808939 0.808939 0.808939 Cl\n0.691061 0.691061 0.426816 Cl\n0.426816 0.691061 0.691061 Cl\n0.691061 0.426816 0.691061 Cl\n0.073184 0.808939 0.808939 Cl\n0.808939 0.073184 0.808939 Cl\n0.808939 0.808939 0.073184 Cl\n0.691061 0.691061 0.691061 Cl\n0.750000 0.096388 0.403612 Cl\n0.403612 0.096388 0.250000 Cl\n0.250000 0.750000 0.403612 Cl\n0.403612 0.250000 0.750000 Cl\n0.096388 0.750000 0.250000 Cl\n0.096388 0.250000 0.403612 Cl\n0.250000 0.096388 0.750000 Cl\n0.403612 0.750000 0.096388 Cl\n0.096388 0.403612 0.750000 Cl\n0.750000 0.403612 0.250000 Cl\n0.750000 0.250000 0.096388 Cl\n0.250000 0.403612 0.096388 Cl\n0.250000 0.903612 0.596388 Cl\n0.596388 0.903612 0.750000 Cl\n0.750000 0.250000 0.596388 Cl\n0.596388 0.750000 0.250000 Cl\n0.903612 0.250000 0.750000 Cl\n0.903612 0.750000 0.596388 Cl\n0.750000 0.903612 0.250000 Cl\n0.596388 0.250000 0.903612 Cl\n0.903612 0.596388 0.250000 Cl\n0.250000 0.596388 0.750000 Cl\n0.250000 0.750000 0.903612 Cl\n0.750000 0.596388 0.903612 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Cr",
"Cu"
],
"chemical_system": "Cl-Cr-Cu-H-N",
"density": 1.8423090041908725,
"density_atomic": 0.08707404671059829,
"volume": 2848.1506185678913,
"volume_molar": 6.916114488184238,
"formula_full": "Cr8 Cu8 H144 N48 Cl40",
"formula_reduced": "CrCuH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1253.24449542,
"energy_per_atom": -5.053405223467742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1211.35649542,
"band_gap": 0.5205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 32.0000036,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.841000Z",
"spacegroup": 228
},
{
"id": "mp-685153",
"created_at": "2022-09-04T14:44:07.432354Z",
"structure_string": "Fe64 O96\n1.0\n8.476290 -0.000618 -0.004936\n-0.000674 8.456378 0.000109\n-0.015136 0.000056 25.290786\nFe O\n64 96\ndirect\n0.988969 0.616553 0.207565 Fe\n0.000586 0.125169 0.374749 Fe\n0.002230 0.620684 0.540291 Fe\n0.009912 0.624469 0.872888 Fe\n0.001429 0.885792 0.121552 Fe\n0.008571 0.863568 0.458628 Fe\n0.003874 0.874171 0.791255 Fe\n0.123928 0.751591 0.331728 Fe\n0.128925 0.742185 0.667615 Fe\n0.119668 0.749450 0.999550 Fe\n0.125235 0.250948 0.168437 Fe\n0.130330 0.252427 0.501191 Fe\n0.123855 0.240525 0.834526 Fe\n0.243089 0.365120 0.041127 Fe\n0.250558 0.383686 0.376753 Fe\n0.238824 0.375971 0.711284 Fe\n0.251946 0.625241 0.124204 Fe\n0.251927 0.126190 0.292014 Fe\n0.241954 0.122590 0.626844 Fe\n0.248396 0.120089 0.960440 Fe\n0.256779 0.874583 0.211462 Fe\n0.251866 0.872128 0.541188 Fe\n0.255936 0.868203 0.875285 Fe\n0.376468 0.491421 0.249493 Fe\n0.364811 0.499260 0.582893 Fe\n0.379673 0.500778 0.920044 Fe\n0.387260 0.997392 0.082044 Fe\n0.372516 -0.000093 0.418163 Fe\n0.372017 0.000219 0.751467 Fe\n0.502600 0.626826 0.041178 Fe\n0.493333 0.631549 0.374829 Fe\n0.498271 0.625585 0.708183 Fe\n0.498837 0.873851 0.625151 Fe\n0.502903 0.377045 0.124919 Fe\n0.499406 0.384442 0.462255 Fe\n0.489905 0.381774 0.792024 Fe\n0.509944 0.129274 0.211858 Fe\n0.498414 0.125087 0.541690 Fe\n0.504377 0.114383 0.878151 Fe\n0.624339 0.250084 0.001932 Fe\n0.626145 0.256753 0.333329 Fe\n0.620391 0.251551 0.666521 Fe\n0.624497 0.756253 0.165797 Fe\n0.628028 0.753537 0.498826 Fe\n0.626161 0.747299 0.832213 Fe\n0.742793 0.619844 0.289357 Fe\n0.746572 0.615688 0.621409 Fe\n0.748642 0.628785 0.959115 Fe\n0.748399 0.875159 0.039959 Fe\n0.739835 0.878727 0.372256 Fe\n0.762378 0.878458 0.708239 Fe\n0.749593 0.376219 0.876633 Fe\n0.752844 0.132437 0.124050 Fe\n0.750936 0.130385 0.461696 Fe\n0.757392 0.127475 0.789513 Fe\n0.870442 0.496787 0.080964 Fe\n0.869376 0.499546 0.417171 Fe\n0.873975 0.507818 0.748973 Fe\n0.879071 0.998158 0.248290 Fe\n0.873331 0.997007 0.582050 Fe\n0.881250 0.998988 0.919545 Fe\n0.999103 0.372949 0.291421 Fe\n0.990217 0.366827 0.623854 Fe\n0.997675 0.374618 0.958657 Fe\n0.007578 0.625711 0.127759 O\n0.986433 0.630472 0.463754 O\n0.985026 0.641443 0.796324 O\n0.011315 0.390375 0.035336 O\n0.008756 0.367776 0.371314 O\n0.010253 0.398866 0.704320 O\n0.012479 0.138591 0.293950 O\n0.008224 0.136298 0.618244 O\n0.006074 0.149315 0.953938 O\n0.012142 0.862164 0.203712 O\n0.015261 0.866604 0.539470 O\n0.007181 0.865976 0.870650 O\n0.235342 0.360726 0.294388 O\n0.239771 0.363685 0.628452 O\n0.234716 0.368222 0.960731 O\n0.244708 0.634077 0.205406 O\n0.242802 0.646924 0.546189 O\n0.242269 0.635674 0.881858 O\n0.240661 0.867276 0.125586 O\n0.239342 0.887470 0.464540 O\n0.230601 0.891209 0.795864 O\n0.268281 0.131286 0.036569 O\n0.242175 0.131670 0.369919 O\n0.270023 0.138203 0.703650 O\n0.234559 0.896352 0.288882 O\n0.257290 0.882255 0.621123 O\n0.228406 0.890755 0.955448 O\n0.266020 0.618853 0.043734 O\n0.260491 0.616507 0.369392 O\n0.271583 0.610864 0.703262 O\n0.261014 0.381992 0.121545 O\n0.261645 0.358948 0.453177 O\n0.256541 0.355835 0.788703 O\n0.255683 0.116928 0.213290 O\n0.263421 0.108902 0.544376 O\n0.260638 0.116988 0.881195 O\n0.491807 0.391334 0.046179 O\n0.489767 0.382034 0.378096 O\n0.492250 0.389939 0.710471 O\n0.483440 0.148374 0.288296 O\n0.491320 0.114839 0.619570 O\n0.491251 0.149153 0.953899 O\n0.484745 0.890062 0.202159 O\n0.485962 0.884462 0.543744 O\n0.489445 0.882198 0.869942 O\n0.495444 0.612205 0.120997 O\n0.517155 0.613278 0.454635 O\n0.515111 0.613810 0.785074 O\n0.487022 0.365366 0.200749 O\n0.480757 0.357137 0.539549 O\n0.509099 0.372867 0.871530 O\n0.507488 0.631873 0.627993 O\n0.512807 0.604294 0.294873 O\n0.519231 0.612075 0.964867 O\n0.518272 0.853821 0.046071 O\n0.507777 0.865545 0.379613 O\n0.504155 0.859908 0.705909 O\n0.504175 0.142416 0.127710 O\n0.509246 0.130881 0.462625 O\n0.511279 0.135425 0.795771 O\n0.737547 0.635528 0.037708 O\n0.743608 0.636787 0.371577 O\n0.733049 0.636223 0.704304 O\n0.733241 0.365652 0.119811 O\n0.737237 0.359530 0.453173 O\n0.746258 0.366462 0.795009 O\n0.739232 0.108974 0.204005 O\n0.729224 0.109467 0.539131 O\n0.741269 0.133560 0.874126 O\n0.740823 0.867455 0.628569 O\n0.770485 0.866316 0.295964 O\n0.766101 0.858379 0.963467 O\n0.731563 0.104803 0.044992 O\n0.758004 0.116909 0.376411 O\n0.732897 0.111489 0.711477 O\n0.760792 0.383240 0.629527 O\n0.762610 0.388156 0.957099 O\n0.772301 0.384690 0.296448 O\n0.758196 0.641065 0.211440 O\n0.759274 0.644076 0.545737 O\n0.755460 0.617748 0.880646 O\n0.758566 0.882853 0.119367 O\n0.763763 0.886872 0.454476 O\n0.763962 0.882762 0.789300 O\n0.993122 0.608901 0.289332 O\n0.991014 0.618295 0.619984 O\n0.985012 0.611350 0.955370 O\n0.980598 0.856892 0.045291 O\n0.996137 0.883738 0.379091 O\n0.994603 0.856334 0.713723 O\n0.989384 0.119166 0.128949 O\n0.991474 0.120011 0.456024 O\n0.987132 0.106653 0.796396 O\n0.013555 0.385004 0.214791 O\n0.020043 0.390678 0.545366 O\n0.991842 0.384009 0.878864 O\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.68079405946838,
"density_atomic": 0.08826075033857136,
"volume": 1812.8103305969453,
"volume_molar": 6.823124363773087,
"formula_full": "Fe64 O96",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -1254.16300346,
"energy_per_atom": -7.838518771625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1043.82700346,
"band_gap": 1.1979000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 217.999984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.080000Z",
"spacegroup": 1
},
{
"id": "mp-556220",
"created_at": "2022-09-04T14:48:15.348987Z",
"structure_string": "Y40 W8 O84\n1.0\n10.643766 0.000000 0.000000\n0.000000 10.723047 0.000000\n0.000000 0.000000 16.086613\nY W O\n40 8 84\ndirect\n0.249809 0.344309 0.098852 Y\n0.478807 0.110501 0.089034 Y\n0.013674 0.140300 0.743165 Y\n0.511534 0.634922 0.419735 Y\n0.011534 0.865078 0.919735 Y\n0.748954 0.627535 0.271460 Y\n0.986326 0.859700 0.256835 Y\n0.978807 0.110501 0.410966 Y\n0.486326 0.640300 0.756835 Y\n0.488466 0.365078 0.580265 Y\n0.511534 0.865078 0.580265 Y\n0.251046 0.372465 0.728540 Y\n0.751046 0.372465 0.771460 Y\n0.251046 0.127535 0.271460 Y\n0.750191 0.844309 0.098852 Y\n0.978807 0.389499 0.589034 Y\n0.749809 0.155691 0.598852 Y\n0.750191 0.655691 0.901148 Y\n0.478807 0.389499 0.910966 Y\n0.248954 0.627535 0.228540 Y\n0.748954 0.872465 0.728540 Y\n0.521193 0.610501 0.089034 Y\n0.250191 0.844309 0.401148 Y\n0.249809 0.155691 0.901148 Y\n0.986326 0.640300 0.743165 Y\n0.513674 0.140300 0.756835 Y\n0.513674 0.359700 0.243165 Y\n0.749809 0.344309 0.401148 Y\n0.021193 0.610501 0.410966 Y\n0.751046 0.127535 0.228540 Y\n0.021193 0.889499 0.589034 Y\n0.250191 0.655691 0.598852 Y\n0.486326 0.859700 0.243165 Y\n0.013674 0.359700 0.256835 Y\n0.488466 0.134922 0.419735 Y\n0.988466 0.365078 0.919735 Y\n0.988466 0.134922 0.080265 Y\n0.521193 0.889499 0.910966 Y\n0.011534 0.634922 0.080265 Y\n0.248954 0.872465 0.771460 Y\n0.251812 0.876688 0.085505 W\n0.751812 0.876688 0.414495 W\n0.248188 0.123312 0.585505 W\n0.748188 0.376688 0.085505 W\n0.251812 0.623312 0.914495 W\n0.751812 0.623312 0.585505 W\n0.248188 0.376688 0.414495 W\n0.748188 0.123312 0.914495 W\n0.191032 0.750000 0.000000 O\n0.892831 0.491255 0.329371 O\n0.380290 0.783796 0.677615 O\n0.308968 0.250000 0.500000 O\n0.385255 0.506108 0.658539 O\n0.129430 0.248149 0.632785 O\n0.629933 0.786784 0.343300 O\n0.880129 0.250000 0.500000 O\n0.629933 0.713216 0.656700 O\n0.121872 0.978207 0.041366 O\n0.621872 0.978207 0.458634 O\n0.870570 0.748149 0.632785 O\n0.124198 0.054927 0.512298 O\n0.119710 0.216204 0.177615 O\n0.114745 0.006108 0.841461 O\n0.619871 0.750000 0.000000 O\n0.375802 0.554927 0.987702 O\n0.878122 0.270124 0.678744 O\n0.386967 0.750000 0.500000 O\n0.375802 0.945073 0.012298 O\n0.892831 0.008745 0.670629 O\n0.691032 0.750000 0.500000 O\n0.107169 0.508745 0.670629 O\n0.119871 0.750000 0.500000 O\n0.129933 0.713216 0.843300 O\n0.129933 0.786784 0.156700 O\n0.380290 0.716204 0.322385 O\n0.621878 0.729876 0.178744 O\n0.370067 0.213216 0.656700 O\n0.378122 0.270124 0.821256 O\n0.886967 0.750000 0.000000 O\n0.811564 0.516060 0.670206 O\n0.124198 0.445073 0.487702 O\n0.378128 0.021793 0.541366 O\n0.121878 0.770124 0.678744 O\n0.621878 0.770124 0.821256 O\n0.129430 0.251851 0.367215 O\n0.121878 0.729876 0.321256 O\n0.607169 0.991255 0.170629 O\n0.114745 0.493892 0.158539 O\n0.619710 0.283796 0.677615 O\n0.370570 0.751851 0.132785 O\n0.392831 0.008745 0.829371 O\n0.688436 0.483940 0.170206 O\n0.878128 0.478207 0.041366 O\n0.392831 0.491255 0.170629 O\n0.121872 0.521793 0.958634 O\n0.614745 0.006108 0.658539 O\n0.880290 0.783796 0.822385 O\n0.878122 0.229876 0.321256 O\n0.188436 0.483940 0.329794 O\n0.878128 0.021793 0.958634 O\n0.119710 0.283796 0.822385 O\n0.311564 0.516060 0.829794 O\n0.378128 0.478207 0.458634 O\n0.311564 0.983940 0.170206 O\n0.885255 0.506108 0.841461 O\n0.370067 0.286784 0.343300 O\n0.113033 0.250000 0.000000 O\n0.870067 0.213216 0.843300 O\n0.107169 0.991255 0.329371 O\n0.624198 0.054927 0.987702 O\n0.688436 0.016060 0.829794 O\n0.370570 0.748149 0.867215 O\n0.188436 0.016060 0.670206 O\n0.811564 0.983940 0.329794 O\n0.880290 0.716204 0.177615 O\n0.613033 0.250000 0.500000 O\n0.614745 0.493892 0.341461 O\n0.378122 0.229876 0.178744 O\n0.380129 0.250000 0.000000 O\n0.629430 0.248149 0.867215 O\n0.808968 0.250000 0.000000 O\n0.870570 0.751851 0.367215 O\n0.875802 0.554927 0.512298 O\n0.629430 0.251851 0.132785 O\n0.619710 0.216204 0.322385 O\n0.607169 0.508745 0.829371 O\n0.870067 0.286784 0.156700 O\n0.885255 0.993892 0.158539 O\n0.624198 0.445073 0.012298 O\n0.385255 0.993892 0.341461 O\n0.875802 0.945073 0.487702 O\n0.621872 0.521793 0.541366 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Y",
"W",
"O"
],
"chemical_system": "O-W-Y",
"density": 5.761983223560129,
"density_atomic": 0.07189452016533154,
"volume": 1836.0231029631668,
"volume_molar": 8.376355730800125,
"formula_full": "Y40 W8 O84",
"formula_reduced": "Y10W2O21",
"formula_anonymous": "A2B10C21",
"energy": -1254.18824492,
"energy_per_atom": -9.501426097878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1160.9762449200002,
"band_gap": 3.0471,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.961000Z",
"spacegroup": 60
},
{
"id": "mp-1076203",
"created_at": "2022-09-04T14:46:25.608050Z",
"structure_string": "La20 Sm12 Cr24 Fe8 O80\n1.0\n-0.019493 -0.007018 11.034268\n11.477545 0.023219 -0.020190\n-5.696034 16.019286 -5.516786\nLa Sm Cr Fe O\n20 12 24 8 80\ndirect\n0.309636 0.062311 0.613876 La\n0.305590 0.564264 0.612928 La\n0.812343 0.062087 0.613990 La\n0.804004 0.566071 0.616372 La\n0.186708 0.435105 0.380953 La\n0.189018 0.435037 0.884606 La\n0.191932 0.935347 0.380216 La\n0.690793 0.434612 0.382072 La\n0.688959 0.936549 0.379637 La\n0.050450 0.309508 0.120031 La\n0.055129 0.302881 0.616910 La\n0.057099 0.807777 0.618470 La\n0.554957 0.301348 0.614676 La\n0.438865 0.191769 0.378299 La\n0.436543 0.195707 0.884387 La\n0.435392 0.693869 0.380797 La\n0.439842 0.697219 0.887137 La\n0.939283 0.198953 0.382220 La\n0.941500 0.192305 0.882892 La\n0.946549 0.690274 0.382172 La\n0.304787 0.059977 0.112910 Sm\n0.303829 0.565874 0.115073 Sm\n0.800516 0.062312 0.110135 Sm\n0.803629 0.561781 0.118003 Sm\n0.188390 0.939739 0.884562 Sm\n0.701556 0.436324 0.892461 Sm\n0.694228 0.935763 0.883824 Sm\n0.052220 0.803910 0.116743 Sm\n0.553691 0.302961 0.114442 Sm\n0.546608 0.804112 0.118486 Sm\n0.557416 0.796728 0.614154 Sm\n0.938680 0.702612 0.887366 Sm\n0.004790 0.999713 0.000304 Cr\n0.001978 0.996461 0.496182 Cr\n0.003207 0.501847 0.997599 Cr\n0.002260 0.502528 0.503605 Cr\n0.504560 0.997254 0.998144 Cr\n0.506988 0.998922 0.503807 Cr\n0.505716 0.500290 0.000561 Cr\n0.503194 0.498215 0.500427 Cr\n0.253860 0.251042 0.002761 Cr\n0.252593 0.249389 0.501364 Cr\n0.250429 0.750472 0.000052 Cr\n0.254862 0.752164 0.502041 Cr\n0.750144 0.247290 0.996319 Cr\n0.753036 0.249704 0.501483 Cr\n0.752758 0.748781 0.001998 Cr\n0.751699 0.750887 0.498452 Cr\n0.116580 0.119771 0.242882 Cr\n0.120583 0.120965 0.745407 Cr\n0.120734 0.623912 0.241941 Cr\n0.620690 0.124364 0.241380 Cr\n0.618625 0.620317 0.247759 Cr\n0.369548 0.882848 0.253916 Cr\n0.859755 0.376881 0.246547 Cr\n0.870030 0.876273 0.750593 Cr\n0.112484 0.613201 0.753598 Fe\n0.614965 0.100071 0.747781 Fe\n0.617226 0.608608 0.754157 Fe\n0.368185 0.388408 0.245868 Fe\n0.368965 0.398303 0.756433 Fe\n0.374472 0.896037 0.755374 Fe\n0.856671 0.400808 0.755304 Fe\n0.862719 0.897635 0.246791 Fe\n0.112478 0.111820 0.474971 O\n0.116261 0.109549 0.974057 O\n0.116508 0.618615 0.481235 O\n0.107489 0.613356 0.967243 O\n0.614712 0.113535 0.479547 O\n0.614211 0.105722 0.969961 O\n0.615798 0.620673 0.479477 O\n0.615415 0.606203 0.970305 O\n0.136944 0.388106 0.024206 O\n0.139053 0.384724 0.527968 O\n0.136331 0.885586 0.027819 O\n0.138062 0.887093 0.524406 O\n0.634063 0.382169 0.022936 O\n0.641127 0.386296 0.528800 O\n0.635635 0.881655 0.027841 O\n0.640177 0.884257 0.527590 O\n0.369811 0.109562 0.485589 O\n0.363644 0.102051 0.972908 O\n0.365301 0.610020 0.479472 O\n0.366469 0.608429 0.976811 O\n0.865001 0.106773 0.475103 O\n0.861045 0.101399 0.970934 O\n0.863050 0.616103 0.476979 O\n0.864859 0.609252 0.970494 O\n0.391975 0.397061 0.030223 O\n0.391219 0.389687 0.529160 O\n0.388303 0.894591 0.025746 O\n0.397267 0.890032 0.530370 O\n0.880261 0.400336 0.021670 O\n0.889581 0.391403 0.529140 O\n0.889184 0.894791 0.028316 O\n0.887319 0.885812 0.519059 O\n0.082005 0.107582 0.120618 O\n0.065861 0.097461 0.620191 O\n0.086989 0.606947 0.118310 O\n0.094873 0.623169 0.644704 O\n0.583060 0.104742 0.118493 O\n0.581659 0.102925 0.631040 O\n0.591103 0.608907 0.122931 O\n0.601265 0.618952 0.645131 O\n0.457258 0.381181 0.357477 O\n0.453532 0.396830 0.872609 O\n0.447908 0.899211 0.379765 O\n0.462671 0.893025 0.871448 O\n0.948515 0.393734 0.366005 O\n0.947109 0.392247 0.872519 O\n0.947825 0.891246 0.368658 O\n0.960422 0.894765 0.875300 O\n0.359012 0.264952 0.138792 O\n0.350264 0.276272 0.649147 O\n0.352907 0.767889 0.136233 O\n0.359243 0.777758 0.646724 O\n0.837003 0.267104 0.130038 O\n0.848399 0.277827 0.648699 O\n0.863368 0.763188 0.144762 O\n0.826556 0.775652 0.624764 O\n0.205036 0.225628 0.364170 O\n0.207205 0.227300 0.865252 O\n0.198318 0.726128 0.364373 O\n0.209770 0.734338 0.860546 O\n0.698588 0.220974 0.363161 O\n0.703281 0.226274 0.854566 O\n0.693293 0.729501 0.373968 O\n0.717516 0.732140 0.860095 O\n0.423321 0.070888 0.243084 O\n0.426294 0.070792 0.751855 O\n0.410325 0.565744 0.243674 O\n0.426826 0.570447 0.752463 O\n0.899697 0.067304 0.243212 O\n0.905549 0.070882 0.749401 O\n0.914753 0.555846 0.245051 O\n0.923263 0.569143 0.757934 O\n0.181779 0.432548 0.249381 O\n0.177311 0.440303 0.752083 O\n0.154577 0.929631 0.245263 O\n0.184403 0.931941 0.755812 O\n0.653092 0.422243 0.244998 O\n0.671028 0.432719 0.759181 O\n0.674553 0.925874 0.244543 O\n0.650415 0.922738 0.749611 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.1822896525870865,
"density_atomic": 0.07094316734183596,
"volume": 2029.7937827633702,
"volume_molar": 8.488683245537416,
"formula_full": "La20 Sm12 Cr24 Fe8 O80",
"formula_reduced": "La5Sm3Cr6(FeO10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1254.58515342,
"energy_per_atom": -8.71239689875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1133.60115342,
"band_gap": 0.2785000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 127.421324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.889000Z",
"spacegroup": 1
},
{
"id": "mp-667374",
"created_at": "2022-09-04T14:47:40.842838Z",
"structure_string": "Na24 Al24 Si24 O96\n1.0\n5.050179 -8.747167 0.000000\n5.050179 8.747167 0.000000\n0.000000 0.000000 25.070055\nNa Al Si O\n24 24 24 96\ndirect\n0.020736 0.564693 0.035735 Na\n0.526513 0.557991 0.530270 Na\n0.442471 0.960463 0.519644 Na\n0.004444 0.014984 0.028018 Na\n0.435307 0.456043 0.369069 Na\n0.517992 0.557529 0.186311 Na\n0.442009 0.968522 0.863603 Na\n0.979264 0.435307 0.535735 Na\n0.031478 0.473487 0.196936 Na\n0.039537 0.482008 0.852978 Na\n0.557991 0.031478 0.363603 Na\n0.968522 0.526513 0.696936 Na\n0.543957 0.979264 0.702402 Na\n0.456043 0.020736 0.202402 Na\n0.995556 0.985016 0.528018 Na\n0.557529 0.039537 0.019644 Na\n0.482008 0.442471 0.686311 Na\n0.960463 0.517992 0.352978 Na\n0.989460 0.004444 0.194684 Na\n0.010540 0.995556 0.694684 Na\n0.014984 0.010540 0.861351 Na\n0.564693 0.543957 0.869069 Na\n0.985016 0.989460 0.361351 Na\n0.473487 0.442009 0.030270 Na\n0.635301 0.880849 0.258504 Al\n0.707936 0.896851 0.928756 Al\n0.771308 0.673228 0.753237 Al\n0.901920 0.228692 0.419904 Al\n0.880849 0.245548 0.091837 Al\n0.644748 0.314266 0.923918 Al\n0.673228 0.901920 0.586571 Al\n0.669517 0.355252 0.590584 Al\n0.098080 0.771308 0.919904 Al\n0.355252 0.685734 0.423918 Al\n0.188915 0.292064 0.595423 Al\n0.292064 0.103149 0.428756 Al\n0.119151 0.754452 0.591837 Al\n0.103149 0.811085 0.262090 Al\n0.685734 0.330483 0.257251 Al\n0.896851 0.188915 0.762090 Al\n0.811085 0.707936 0.095423 Al\n0.228692 0.326772 0.253237 Al\n0.330483 0.644748 0.090584 Al\n0.326772 0.098080 0.086571 Al\n0.245548 0.364699 0.925170 Al\n0.314266 0.669517 0.757251 Al\n0.754452 0.635301 0.425170 Al\n0.364699 0.119151 0.758504 Al\n0.778220 0.644532 0.969192 Si\n0.338442 0.636296 0.629390 Si\n0.297854 0.661558 0.296056 Si\n0.676100 0.912549 0.131809 Si\n0.912549 0.236449 0.965142 Si\n0.696431 0.898467 0.461296 Si\n0.101533 0.797964 0.794629 Si\n0.323900 0.087451 0.631809 Si\n0.303569 0.101533 0.961296 Si\n0.236449 0.323900 0.798475 Si\n0.355468 0.133687 0.302525 Si\n0.363704 0.702146 0.962723 Si\n0.636296 0.297854 0.462723 Si\n0.898467 0.202036 0.294629 Si\n0.661558 0.363704 0.129390 Si\n0.221780 0.355468 0.469192 Si\n0.763551 0.676100 0.298475 Si\n0.133687 0.778220 0.135859 Si\n0.202036 0.303569 0.127963 Si\n0.797964 0.696431 0.627963 Si\n0.644532 0.866313 0.802525 Si\n0.866313 0.221780 0.635859 Si\n0.702146 0.338442 0.796056 Si\n0.087451 0.763551 0.465142 Si\n0.245081 0.972301 0.803208 O\n0.375994 0.698636 0.690745 O\n0.178129 0.622502 0.608428 O\n0.312757 0.035476 0.020129 O\n0.246321 0.303531 0.528417 O\n0.053160 0.341637 0.463746 O\n0.624006 0.301364 0.190745 O\n0.658363 0.711523 0.797079 O\n0.809318 0.842581 0.595297 O\n0.355066 0.534539 0.459676 O\n0.677358 0.375994 0.857412 O\n0.444373 0.821871 0.275095 O\n0.464910 0.145645 0.459870 O\n0.945751 0.808493 0.294079 O\n0.277281 0.312757 0.186796 O\n0.854355 0.319265 0.793204 O\n0.288477 0.946840 0.130413 O\n0.535090 0.854355 0.959870 O\n0.851477 0.314354 0.263073 O\n0.966736 0.809318 0.761964 O\n0.004820 0.756375 0.091576 O\n0.622502 0.444373 0.441762 O\n0.669814 0.960966 0.193851 O\n0.820527 0.355066 0.626343 O\n0.319265 0.464910 0.626537 O\n0.942790 0.246321 0.695083 O\n0.808493 0.862742 0.127412 O\n0.722719 0.687243 0.686796 O\n0.516888 0.248799 0.091377 O\n0.230981 0.741692 0.449367 O\n0.248799 0.731911 0.924710 O\n0.483112 0.751201 0.591377 O\n0.698636 0.322642 0.524079 O\n0.731911 0.483112 0.758044 O\n0.555627 0.178129 0.775095 O\n0.721607 0.058358 0.092157 O\n0.537124 0.851477 0.429739 O\n0.687243 0.964524 0.520129 O\n0.862742 0.054249 0.960745 O\n0.685646 0.537124 0.596406 O\n0.291152 0.330186 0.860518 O\n0.268089 0.516888 0.258044 O\n0.972301 0.727221 0.636542 O\n0.644934 0.465461 0.959676 O\n0.322642 0.624006 0.357412 O\n0.148523 0.685646 0.763073 O\n0.754919 0.027699 0.303208 O\n0.054249 0.191507 0.794079 O\n0.314354 0.462876 0.096406 O\n0.663249 0.721607 0.258823 O\n0.756375 0.751555 0.924910 O\n0.696469 0.942790 0.861750 O\n0.708848 0.669814 0.360518 O\n0.995180 0.243625 0.591576 O\n0.821871 0.377498 0.108428 O\n0.941642 0.663249 0.425490 O\n0.534539 0.179473 0.293010 O\n0.510711 0.769019 0.116034 O\n0.145645 0.680735 0.293204 O\n0.027699 0.272779 0.136542 O\n0.842581 0.033264 0.428630 O\n0.330186 0.039034 0.693851 O\n0.741692 0.510711 0.282701 O\n0.465461 0.820527 0.793010 O\n0.341637 0.288477 0.297079 O\n0.190682 0.157419 0.095297 O\n0.462876 0.148523 0.929739 O\n0.680735 0.535090 0.126537 O\n0.058358 0.336751 0.925490 O\n0.489289 0.230981 0.616034 O\n0.769019 0.258308 0.949367 O\n0.033264 0.190682 0.261964 O\n0.057210 0.753679 0.195083 O\n0.964524 0.277281 0.353463 O\n0.336751 0.278393 0.758823 O\n0.751555 0.995180 0.758243 O\n0.303531 0.057210 0.361750 O\n0.157419 0.966736 0.928630 O\n0.272779 0.245081 0.969875 O\n0.258308 0.489289 0.782701 O\n0.137258 0.945751 0.460745 O\n0.179473 0.644934 0.126343 O\n0.248445 0.004820 0.258243 O\n0.711523 0.053160 0.630413 O\n0.377498 0.555627 0.941762 O\n0.035476 0.722719 0.853463 O\n0.039034 0.708848 0.527185 O\n0.301364 0.677358 0.024079 O\n0.243625 0.248445 0.424910 O\n0.960966 0.291152 0.027185 O\n0.727221 0.754919 0.469875 O\n0.191507 0.137258 0.627412 O\n0.946840 0.658363 0.963746 O\n0.278393 0.941642 0.592157 O\n0.753679 0.696469 0.028417 O\n0.751201 0.268089 0.424710 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.5559689943673964,
"density_atomic": 0.07584899129929608,
"volume": 2214.9272801411553,
"volume_molar": 7.939645151294042,
"formula_full": "Na24 Al24 Si24 O96",
"formula_reduced": "NaAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -1254.82347304,
"energy_per_atom": -7.469187339523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1188.87147304,
"band_gap": 4.4334,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.397000Z",
"spacegroup": 169
},
{
"id": "mp-1224824",
"created_at": "2022-09-04T14:39:33.242123Z",
"structure_string": "Mn20 Cu4 Te48 O120\n1.0\n8.941920 -0.083347 -0.000012\n-0.083353 8.943765 13.070142\n0.166657 -17.882760 13.066898\nMn Cu Te O\n20 4 48 120\ndirect\n0.249780 0.749474 0.749705 Mn\n0.250182 0.416093 0.083077 Mn\n0.250039 0.082826 0.416381 Mn\n0.749895 0.916557 0.583276 Mn\n0.750009 0.582137 0.916116 Mn\n0.750070 0.249850 0.249928 Mn\n0.750084 0.583578 0.416791 Mn\n0.750014 0.251104 0.750557 Mn\n0.749965 0.916820 0.083428 Mn\n0.249896 0.417281 0.583629 Mn\n0.249976 0.083825 0.917036 Mn\n0.250071 0.750558 0.250262 Mn\n0.750028 0.083326 0.166678 Mn\n0.750071 0.750030 0.500014 Mn\n0.750056 0.749690 0.999888 Mn\n0.750036 0.416694 0.333284 Mn\n0.749947 0.083622 0.666844 Mn\n0.249983 0.583308 0.166413 Mn\n0.250141 0.250019 0.500215 Mn\n0.249712 0.916608 0.833416 Mn\n0.249660 0.249851 0.000091 Cu\n0.250087 0.916674 0.333374 Cu\n0.250488 0.583468 0.666579 Cu\n0.749984 0.416673 0.833305 Cu\n0.570676 0.423300 0.695174 Te\n0.566200 0.089052 0.027563 Te\n0.566247 0.755713 0.360920 Te\n0.432222 0.590570 0.527634 Te\n0.430968 0.257206 0.861364 Te\n0.432228 0.923953 0.194247 Te\n0.067836 0.733734 0.384567 Te\n0.068959 0.400961 0.717698 Te\n0.067788 0.066994 0.051189 Te\n0.933815 0.566413 0.550280 Te\n0.929307 0.234698 0.883782 Te\n0.933684 0.899743 0.216907 Te\n0.536531 0.764497 0.850326 Te\n0.535300 0.432157 0.183956 Te\n0.535387 0.099009 0.517510 Te\n0.462145 0.931080 0.684267 Te\n0.462319 0.597751 0.017289 Te\n0.462161 0.264639 0.350782 Te\n0.037853 0.055920 0.559572 Te\n0.037605 0.722442 0.892780 Te\n0.037883 0.389272 0.225944 Te\n0.964713 0.889593 0.726920 Te\n0.963461 0.555292 0.059571 Te\n0.964653 0.222758 0.393479 Te\n0.436127 0.244695 0.640441 Te\n0.435917 0.910477 0.972897 Te\n0.435813 0.577359 0.306272 Te\n0.562490 0.077387 0.807512 Te\n0.563049 0.743698 0.140641 Te\n0.563324 0.410536 0.474075 Te\n0.936841 0.935595 0.948905 Te\n0.936819 0.602304 0.282240 Te\n0.937457 0.269130 0.615709 Te\n0.063845 0.102161 0.782886 Te\n0.064068 0.767416 0.116004 Te\n0.064255 0.434297 0.449420 Te\n0.465879 0.900172 0.483257 Te\n0.467099 0.564150 0.817344 Te\n0.465939 0.233424 0.149984 Te\n0.535816 0.731789 0.649824 Te\n0.533996 0.397992 0.983538 Te\n0.535505 0.065190 0.316514 Te\n0.965945 0.610750 0.770848 Te\n0.964217 0.277018 0.104514 Te\n0.964525 0.943813 0.437964 Te\n0.034074 0.777736 0.605645 Te\n0.032929 0.444519 0.936957 Te\n0.034079 0.111018 0.272304 Te\n0.117505 0.483391 0.654852 O\n0.114396 0.150537 0.988905 O\n0.114716 0.817229 0.322273 O\n0.895302 0.646020 0.486098 O\n0.883914 0.317043 0.821180 O\n0.895136 0.979301 0.152692 O\n0.604735 0.696629 0.435398 O\n0.615953 0.367297 0.770962 O\n0.604715 0.030006 0.102027 O\n0.385651 0.535375 0.604102 O\n0.382575 0.200869 0.937277 O\n0.385253 0.868779 0.270714 O\n0.670788 0.955994 0.676433 O\n0.671133 0.622193 0.009631 O\n0.670921 0.289276 0.343053 O\n0.328663 0.788594 0.843452 O\n0.327473 0.456166 0.177139 O\n0.327669 0.123007 0.510422 O\n0.172514 0.888259 0.745228 O\n0.171350 0.554096 0.077880 O\n0.172349 0.221481 0.411834 O\n0.829113 0.053809 0.578610 O\n0.828827 0.720238 0.911640 O\n0.829216 0.387116 0.245103 O\n0.897053 0.188428 0.679724 O\n0.896740 0.854750 0.012852 O\n0.896818 0.521507 0.346231 O\n0.101455 0.021494 0.846545 O\n0.102259 0.686953 0.179640 O\n0.102258 0.353682 0.512977 O\n0.397657 0.968484 0.898041 O\n0.397973 0.635290 0.231364 O\n0.398685 0.302630 0.565416 O\n0.602819 0.135829 0.732369 O\n0.603179 0.802118 0.065463 O\n0.603188 0.468866 0.398862 O\n0.327720 0.702097 0.658542 O\n0.325757 0.368892 0.992878 O\n0.327371 0.035469 0.325094 O\n0.673909 0.877080 0.490943 O\n0.674608 0.535802 0.825908 O\n0.673975 0.210411 0.157572 O\n0.826063 0.780210 0.587768 O\n0.825408 0.446508 0.915199 O\n0.826026 0.113642 0.254396 O\n0.174187 0.613502 0.748291 O\n0.172274 0.278782 0.081850 O\n0.172670 0.945303 0.415285 O\n0.380502 0.371261 0.678841 O\n0.376635 0.038020 0.009946 O\n0.376530 0.704875 0.343230 O\n0.621561 0.538698 0.511009 O\n0.620054 0.204896 0.844742 O\n0.621575 0.872161 0.177696 O\n0.878528 0.694303 0.355495 O\n0.879919 0.361263 0.688357 O\n0.878424 0.027656 0.022184 O\n0.123483 0.525950 0.522143 O\n0.119488 0.195610 0.854527 O\n0.123322 0.859235 0.188770 O\n0.520133 0.990501 0.558427 O\n0.524549 0.655359 0.891224 O\n0.520240 0.323640 0.224970 O\n0.473947 0.821428 0.724343 O\n0.473190 0.488897 0.058001 O\n0.473806 0.155265 0.390895 O\n0.026671 0.740300 0.806634 O\n0.026220 0.406308 0.139508 O\n0.026173 0.072799 0.473226 O\n0.979775 0.907956 0.640905 O\n0.975437 0.573406 0.973186 O\n0.979824 0.241171 0.307460 O\n0.627065 0.294106 0.659330 O\n0.626207 0.960712 0.990396 O\n0.626189 0.627504 0.323832 O\n0.372162 0.126700 0.826689 O\n0.373597 0.793955 0.160009 O\n0.373614 0.460545 0.493344 O\n0.126418 0.978056 0.975941 O\n0.126440 0.644654 0.309196 O\n0.127786 0.311119 0.642247 O\n0.872915 0.143808 0.809590 O\n0.873748 0.807446 0.143628 O\n0.873865 0.474274 0.477107 O\n0.486643 0.673098 0.776762 O\n0.481519 0.342368 0.109575 O\n0.481527 0.009114 0.442900 O\n0.516973 0.840561 0.609660 O\n0.515385 0.506974 0.943378 O\n0.516708 0.173960 0.276266 O\n0.983123 0.926281 0.523889 O\n0.984508 0.593553 0.856896 O\n0.983269 0.259837 0.190456 O\n0.018524 0.760342 0.691763 O\n0.013292 0.426743 0.023133 O\n0.018555 0.093486 0.358405 O\n0.552916 0.684267 0.565690 O\n0.546284 0.348713 0.901288 O\n0.552765 0.017657 0.232423 O\n0.455813 0.514655 0.735287 O\n0.454617 0.181738 0.068272 O\n0.454619 0.848421 0.401636 O\n0.045419 0.651593 0.598521 O\n0.044123 0.318636 0.931335 O\n0.045268 0.984916 0.265083 O\n0.947252 0.815732 0.434276 O\n0.953614 0.484626 0.765443 O\n0.947200 0.149065 0.100995 O\n0.054300 0.851544 0.898672 O\n0.054014 0.518007 0.231904 O\n0.054155 0.184577 0.565251 O\n0.947284 0.017862 0.732947 O\n0.947942 0.683670 0.065448 O\n0.947486 0.350864 0.399150 O\n0.552757 0.149920 0.600952 O\n0.552055 0.815162 0.933952 O\n0.552567 0.482468 0.267461 O\n0.445881 0.981769 0.768005 O\n0.445689 0.648765 0.101334 O\n0.445925 0.315341 0.434746 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Mn",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Mn-O-Te",
"density": 4.978145457486741,
"density_atomic": 0.061249054480148786,
"volume": 3134.7422687517314,
"volume_molar": 9.832218327471185,
"formula_full": "Mn20 Cu4 Te48 O120",
"formula_reduced": "Mn5Cu(Te2O5)6",
"formula_anonymous": "AB5C12D30",
"energy": -1254.87751416,
"energy_per_atom": -6.535820386249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.07751416,
"band_gap": 0.3717999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 96.0000367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.790000Z",
"spacegroup": 1
}
]
}