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=118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=116",
"results": [
{
"id": "mp-554622",
"created_at": "2022-09-04T14:45:28.401538Z",
"structure_string": "Rb6 P2 W24 O80\n1.0\n12.101295 0.000000 0.000000\n0.000000 12.101295 0.000000\n0.000000 0.000000 12.101295\nRb P W O\n6 2 24 80\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.992321 0.212215 0.787785 W\n0.287785 0.492321 0.287785 W\n0.507679 0.287785 0.712215 W\n0.212215 0.787785 0.992321 W\n0.787785 0.787785 0.007679 W\n0.287785 0.712215 0.507679 W\n0.492321 0.287785 0.287785 W\n0.212215 0.007679 0.212215 W\n0.212215 0.992321 0.787785 W\n0.007679 0.212215 0.212215 W\n0.287785 0.507679 0.712215 W\n0.212215 0.212215 0.007679 W\n0.787785 0.007679 0.787785 W\n0.287785 0.287785 0.492321 W\n0.492321 0.712215 0.712215 W\n0.712215 0.507679 0.287785 W\n0.992321 0.787785 0.212215 W\n0.712215 0.287785 0.507679 W\n0.787785 0.992321 0.212215 W\n0.007679 0.787785 0.787785 W\n0.507679 0.712215 0.287785 W\n0.787785 0.212215 0.992321 W\n0.712215 0.712215 0.492321 W\n0.712215 0.492321 0.712215 W\n0.718831 0.122766 0.877234 O\n0.122766 0.122766 0.281169 O\n0.781169 0.377234 0.622766 O\n0.597041 0.247867 0.402959 O\n0.426169 0.426169 0.426169 O\n0.187517 0.187517 0.515539 O\n0.312483 0.984461 0.312483 O\n0.597041 0.597041 0.752133 O\n0.622766 0.781169 0.377234 O\n0.097041 0.252133 0.902959 O\n0.187517 0.484461 0.812483 O\n0.377234 0.218831 0.377234 O\n0.312483 0.015539 0.687517 O\n0.622766 0.622766 0.218831 O\n0.073831 0.926169 0.926169 O\n0.747867 0.902959 0.902959 O\n0.687517 0.312483 0.015539 O\n0.122766 0.877234 0.718831 O\n0.747867 0.097041 0.097041 O\n0.402959 0.597041 0.247867 O\n0.015539 0.687517 0.312483 O\n0.877234 0.122766 0.718831 O\n0.252133 0.902959 0.097041 O\n0.902959 0.097041 0.252133 O\n0.097041 0.902959 0.252133 O\n0.377234 0.377234 0.218831 O\n0.218831 0.377234 0.377234 O\n0.252133 0.097041 0.902959 O\n0.247867 0.402959 0.597041 O\n0.687517 0.687517 0.984461 O\n0.247867 0.597041 0.402959 O\n0.377234 0.622766 0.781169 O\n0.312483 0.312483 0.984461 O\n0.515539 0.812483 0.812483 O\n0.687517 0.015539 0.312483 O\n0.597041 0.752133 0.597041 O\n0.097041 0.097041 0.747867 O\n0.752133 0.402959 0.402959 O\n0.484461 0.187517 0.812483 O\n0.812483 0.187517 0.484461 O\n0.877234 0.877234 0.281169 O\n0.718831 0.877234 0.122766 O\n0.097041 0.747867 0.097041 O\n0.812483 0.812483 0.515539 O\n0.426169 0.573831 0.573831 O\n0.812483 0.484461 0.187517 O\n0.484461 0.812483 0.187517 O\n0.926169 0.073831 0.926169 O\n0.984461 0.687517 0.687517 O\n0.187517 0.812483 0.484461 O\n0.622766 0.218831 0.622766 O\n0.877234 0.281169 0.877234 O\n0.402959 0.402959 0.752133 O\n0.122766 0.718831 0.877234 O\n0.402959 0.247867 0.597041 O\n0.984461 0.312483 0.312483 O\n0.902959 0.747867 0.902959 O\n0.622766 0.377234 0.781169 O\n0.902959 0.252133 0.097041 O\n0.015539 0.312483 0.687517 O\n0.877234 0.718831 0.122766 O\n0.122766 0.281169 0.122766 O\n0.515539 0.187517 0.187517 O\n0.597041 0.402959 0.247867 O\n0.687517 0.984461 0.687517 O\n0.281169 0.122766 0.122766 O\n0.312483 0.687517 0.015539 O\n0.187517 0.515539 0.187517 O\n0.926169 0.926169 0.073831 O\n0.812483 0.515539 0.812483 O\n0.377234 0.781169 0.622766 O\n0.073831 0.073831 0.073831 O\n0.402959 0.752133 0.402959 O\n0.752133 0.597041 0.597041 O\n0.573831 0.426169 0.573831 O\n0.218831 0.622766 0.622766 O\n0.281169 0.877234 0.877234 O\n0.573831 0.573831 0.426169 O\n0.902959 0.902959 0.747867 O\n0.781169 0.622766 0.377234 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Rb",
"P",
"W",
"O"
],
"chemical_system": "O-P-Rb-W",
"density": 5.872242530956032,
"density_atomic": 0.06320078584104222,
"volume": 1772.1298637281793,
"volume_molar": 9.528585253902424,
"formula_full": "Rb6 P2 W24 O80",
"formula_reduced": "Rb3P(W3O10)4",
"formula_anonymous": "AB3C12D40",
"energy": -974.10836677,
"energy_per_atom": -8.697396131875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.63636677,
"band_gap": 3.9869,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0688102,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.186000Z",
"spacegroup": 224
},
{
"id": "mp-1076175",
"created_at": "2022-09-04T14:45:14.895319Z",
"structure_string": "Sr16 Ca16 Co28 Cu4 O80\n1.0\n0.000259 -0.007125 10.788740\n11.135277 -0.003691 0.000195\n-5.573055 15.619932 -5.403923\nSr Ca Co Cu O\n16 16 28 4 80\ndirect\n0.306889 0.562033 0.616061 Sr\n0.806476 0.061630 0.609828 Sr\n0.811514 0.562915 0.612626 Sr\n0.192909 0.435433 0.384683 Sr\n0.197606 0.443641 0.887634 Sr\n0.693855 0.435719 0.383205 Sr\n0.692809 0.935894 0.383844 Sr\n0.694156 0.936558 0.890054 Sr\n0.058727 0.297996 0.612995 Sr\n0.062577 0.801658 0.611668 Sr\n0.557286 0.302809 0.613393 Sr\n0.557116 0.804332 0.612414 Sr\n0.438254 0.197488 0.384824 Sr\n0.444831 0.196120 0.886869 Sr\n0.945949 0.196053 0.384306 Sr\n0.945333 0.202234 0.889838 Sr\n0.307639 0.067748 0.109414 Ca\n0.304741 0.056745 0.604484 Ca\n0.305583 0.569867 0.111983 Ca\n0.796726 0.064430 0.107313 Ca\n0.802923 0.566590 0.111768 Ca\n0.199264 0.932452 0.389747 Ca\n0.204559 0.933212 0.895626 Ca\n0.693957 0.440294 0.893898 Ca\n0.050318 0.292427 0.110052 Ca\n0.054395 0.794482 0.110977 Ca\n0.551504 0.287951 0.107117 Ca\n0.554147 0.792755 0.107775 Ca\n0.442620 0.708877 0.389677 Ca\n0.446880 0.705229 0.892968 Ca\n0.952130 0.704893 0.389144 Ca\n0.952106 0.711899 0.896461 Ca\n0.009342 0.004000 0.006635 Co\n0.004054 0.997633 0.496290 Co\n0.007021 0.503905 0.009628 Co\n0.004468 0.500828 0.502947 Co\n0.504934 0.998862 0.001759 Co\n0.501302 0.000262 0.497697 Co\n0.506340 0.499750 0.001689 Co\n0.502142 0.500304 0.503512 Co\n0.259315 0.254218 0.007808 Co\n0.254676 0.249893 0.506119 Co\n0.255964 0.751944 0.002056 Co\n0.255130 0.749874 0.500687 Co\n0.756545 0.254818 0.008244 Co\n0.749015 0.246840 0.493309 Co\n0.755204 0.749784 0.000885 Co\n0.751494 0.747589 0.493034 Co\n0.105127 0.086304 0.244179 Co\n0.115437 0.091817 0.753377 Co\n0.106495 0.595919 0.247110 Co\n0.604874 0.087220 0.243183 Co\n0.610493 0.099392 0.749863 Co\n0.606510 0.592962 0.245991 Co\n0.356340 0.410183 0.246309 Co\n0.352723 0.900206 0.245456 Co\n0.856238 0.407056 0.245469 Co\n0.858885 0.420587 0.757939 Co\n0.859649 0.898748 0.243576 Co\n0.868074 0.903985 0.752571 Co\n0.112862 0.605728 0.753495 Cu\n0.614434 0.607827 0.754462 Cu\n0.369498 0.406666 0.753337 Cu\n0.357877 0.903677 0.752776 Cu\n0.127943 0.119792 0.491148 O\n0.131391 0.133031 0.995144 O\n0.123210 0.623102 0.487046 O\n0.129927 0.634238 0.995751 O\n0.622313 0.127158 0.492552 O\n0.626007 0.126058 0.995315 O\n0.629984 0.630036 0.490555 O\n0.632924 0.626926 0.992590 O\n0.131515 0.392344 0.017969 O\n0.124662 0.380695 0.505365 O\n0.132458 0.889684 0.012689 O\n0.131605 0.876165 0.501155 O\n0.630812 0.388150 0.015327 O\n0.625455 0.382173 0.502734 O\n0.632507 0.882208 0.015481 O\n0.627770 0.877731 0.502579 O\n0.366408 0.111043 0.487919 O\n0.372899 0.111269 0.992265 O\n0.380827 0.617960 0.491230 O\n0.384960 0.616126 0.995241 O\n0.872760 0.117801 0.492506 O\n0.881822 0.113499 0.996550 O\n0.880457 0.614242 0.488213 O\n0.882079 0.610926 0.989871 O\n0.379653 0.378638 0.015820 O\n0.373341 0.374889 0.505704 O\n0.381399 0.875117 0.013106 O\n0.379592 0.876824 0.504494 O\n0.881065 0.383915 0.015166 O\n0.874920 0.375234 0.504290 O\n0.883776 0.872810 0.013486 O\n0.878323 0.868781 0.501123 O\n0.094881 0.101089 0.140311 O\n0.094333 0.085145 0.644186 O\n0.087359 0.607712 0.141371 O\n0.068532 0.585005 0.635394 O\n0.584098 0.099001 0.138381 O\n0.581195 0.092313 0.640905 O\n0.588667 0.606743 0.142085 O\n0.575239 0.584328 0.637394 O\n0.432569 0.407389 0.353921 O\n0.451513 0.409639 0.867735 O\n0.433933 0.899821 0.353691 O\n0.438917 0.904405 0.867849 O\n0.932589 0.403692 0.352419 O\n0.949364 0.400742 0.857808 O\n0.940741 0.900983 0.352632 O\n0.948740 0.900768 0.861160 O\n0.344257 0.289696 0.142607 O\n0.330220 0.291641 0.638376 O\n0.335382 0.787456 0.139723 O\n0.322591 0.798810 0.636748 O\n0.843449 0.287862 0.142349 O\n0.840918 0.307793 0.653323 O\n0.841609 0.782613 0.138521 O\n0.833726 0.800013 0.642352 O\n0.180430 0.196286 0.351079 O\n0.192244 0.209411 0.859179 O\n0.194263 0.701827 0.354540 O\n0.198450 0.707135 0.869300 O\n0.682892 0.193522 0.352201 O\n0.683074 0.211868 0.857399 O\n0.695677 0.695207 0.355859 O\n0.700453 0.704880 0.867826 O\n0.424446 0.055753 0.239943 O\n0.435937 0.054103 0.742385 O\n0.426110 0.572578 0.248238 O\n0.446948 0.569913 0.760946 O\n0.923081 0.056242 0.236922 O\n0.939031 0.061734 0.751150 O\n0.926510 0.570474 0.247720 O\n0.927010 0.575496 0.761886 O\n0.173705 0.432793 0.238906 O\n0.198270 0.454153 0.749790 O\n0.173412 0.925797 0.246957 O\n0.184843 0.935795 0.762011 O\n0.672472 0.429052 0.236866 O\n0.693279 0.438358 0.760516 O\n0.678333 0.927233 0.238706 O\n0.693302 0.946029 0.754016 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.627403085952374,
"density_atomic": 0.07676481596946244,
"volume": 1875.8593788238113,
"volume_molar": 7.844923073085524,
"formula_full": "Sr16 Ca16 Co28 Cu4 O80",
"formula_reduced": "Sr4Ca4Co7CuO20",
"formula_anonymous": "AB4C4D7E20",
"energy": -973.93355894,
"energy_per_atom": -6.763427492638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -873.10955894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9502837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.658000Z",
"spacegroup": 1
},
{
"id": "mp-1217404",
"created_at": "2022-09-04T14:47:14.540600Z",
"structure_string": "V12 P16 H32 N8 O68\n1.0\n7.400250 0.000000 0.000000\n0.000000 11.698953 0.000000\n0.000000 0.000000 17.739919\nV P H N O\n12 16 32 8 68\ndirect\n0.749934 0.161801 0.899003 V\n0.749934 0.338199 0.399003 V\n0.249934 0.838199 0.100997 V\n0.249934 0.661801 0.600997 V\n0.749918 0.839189 0.809833 V\n0.749918 0.660811 0.309833 V\n0.249918 0.160811 0.190167 V\n0.249918 0.339189 0.690167 V\n0.975047 0.501063 0.998898 V\n0.475047 0.498937 0.001102 V\n0.475047 0.001063 0.501102 V\n0.975047 0.998937 0.498898 V\n0.451303 0.888617 0.671662 P\n0.048040 0.611494 0.171493 P\n0.951303 0.111383 0.328338 P\n0.548040 0.388506 0.828507 P\n0.548040 0.111494 0.328507 P\n0.951303 0.388617 0.828338 P\n0.048040 0.888506 0.671493 P\n0.451303 0.611383 0.171662 P\n0.951022 0.789773 0.971564 P\n0.547902 0.710665 0.471539 P\n0.451022 0.210227 0.028436 P\n0.047902 0.289335 0.528461 P\n0.047902 0.210665 0.028461 P\n0.451022 0.289773 0.528436 P\n0.547902 0.789335 0.971539 P\n0.951022 0.710227 0.471564 P\n0.137280 0.647716 0.861266 H\n0.362896 0.852111 0.361182 H\n0.637280 0.352284 0.138734 H\n0.862896 0.147889 0.638818 H\n0.862896 0.352111 0.138818 H\n0.637280 0.147716 0.638734 H\n0.362896 0.647889 0.861182 H\n0.137280 0.852284 0.361266 H\n0.249929 0.001774 0.803656 H\n0.249929 0.498226 0.303656 H\n0.749930 0.998226 0.196344 H\n0.749930 0.501774 0.696344 H\n0.250059 0.565582 0.799460 H\n0.250059 0.934418 0.299460 H\n0.750059 0.434418 0.200540 H\n0.750059 0.065582 0.700540 H\n0.250007 0.117533 0.859091 H\n0.250007 0.382467 0.359091 H\n0.750007 0.882467 0.140909 H\n0.750007 0.617533 0.640909 H\n0.135894 0.999341 0.885943 H\n0.364071 0.500701 0.385928 H\n0.635894 0.000659 0.114057 H\n0.864071 0.499299 0.614072 H\n0.864071 0.000701 0.114072 H\n0.635894 0.499341 0.614057 H\n0.364071 0.999299 0.885928 H\n0.135894 0.500659 0.385943 H\n0.249929 0.707440 0.787503 H\n0.249929 0.792560 0.287503 H\n0.749929 0.292560 0.212497 H\n0.749929 0.207440 0.712497 H\n0.250017 0.643390 0.826764 N\n0.250017 0.856610 0.326764 N\n0.750017 0.356610 0.173236 N\n0.750017 0.143390 0.673236 N\n0.249986 0.029594 0.858959 N\n0.249986 0.470406 0.358959 N\n0.749986 0.970406 0.141041 N\n0.749986 0.529594 0.641041 N\n0.557865 0.838190 0.891411 O\n0.941900 0.661511 0.391398 O\n0.057865 0.161810 0.108589 O\n0.441900 0.338489 0.608602 O\n0.441900 0.161511 0.108602 O\n0.057865 0.338190 0.608589 O\n0.941900 0.838489 0.891398 O\n0.557865 0.661810 0.391411 O\n0.565399 0.262488 0.851541 O\n0.934370 0.237381 0.351458 O\n0.065399 0.737512 0.148459 O\n0.434370 0.762619 0.648542 O\n0.434370 0.737381 0.148542 O\n0.065399 0.762488 0.648459 O\n0.934370 0.262619 0.851458 O\n0.565399 0.237512 0.351541 O\n0.024636 0.465570 0.890153 O\n0.475005 0.034585 0.390123 O\n0.524636 0.534430 0.109847 O\n0.975005 0.965415 0.609877 O\n0.975005 0.534585 0.109877 O\n0.524636 0.965570 0.609847 O\n0.475005 0.465415 0.890123 O\n0.024636 0.034430 0.390153 O\n0.749994 0.707752 0.778894 O\n0.749994 0.792248 0.278894 O\n0.249994 0.292248 0.221106 O\n0.249994 0.207752 0.721106 O\n0.749575 0.792721 0.008438 O\n0.749575 0.707279 0.508438 O\n0.249575 0.207279 0.991562 O\n0.249575 0.292721 0.491562 O\n0.747829 0.507229 0.989619 O\n0.747829 0.992771 0.489619 O\n0.247829 0.492771 0.010381 O\n0.247829 0.007229 0.510381 O\n0.020995 0.667148 0.971362 O\n0.477796 0.832891 0.471018 O\n0.520995 0.332852 0.028638 O\n0.977796 0.167109 0.528982 O\n0.977796 0.332891 0.028982 O\n0.520995 0.167148 0.528638 O\n0.477796 0.667109 0.971018 O\n0.020995 0.832852 0.471362 O\n0.554925 0.907129 0.744511 O\n0.945027 0.593067 0.244554 O\n0.054925 0.092871 0.255489 O\n0.445027 0.406933 0.755446 O\n0.445027 0.093067 0.255446 O\n0.054925 0.407129 0.755489 O\n0.945027 0.906933 0.744554 O\n0.554925 0.592871 0.244511 O\n0.564618 0.131331 0.978418 O\n0.935206 0.368631 0.478282 O\n0.064618 0.868669 0.021582 O\n0.435206 0.631369 0.521718 O\n0.435206 0.868631 0.021718 O\n0.064618 0.631331 0.521582 O\n0.935206 0.131369 0.978282 O\n0.564618 0.368669 0.478418 O\n0.749968 0.047328 0.845409 O\n0.749968 0.452672 0.345409 O\n0.249968 0.952672 0.154591 O\n0.249968 0.547328 0.654591 O\n0.249656 0.933666 0.694068 O\n0.249656 0.566334 0.194068 O\n0.749656 0.066334 0.305932 O\n0.749656 0.433666 0.805932 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"V",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P-V",
"density": 2.529072238543053,
"density_atomic": 0.08855108523363063,
"volume": 1535.836626295223,
"volume_molar": 6.80075319699511,
"formula_full": "V12 P16 H32 N8 O68",
"formula_reduced": "V3P4H8N2O17",
"formula_anonymous": "A2B3C4D8E17",
"energy": -973.90541131,
"energy_per_atom": -7.161069200808823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.90141131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.141992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.102000Z",
"spacegroup": 33
},
{
"id": "mp-554269",
"created_at": "2022-09-04T14:40:05.965947Z",
"structure_string": "K6 P2 W24 O80\n1.0\n11.996187 0.000000 0.000000\n0.000000 11.996187 0.000000\n0.000000 0.000000 11.996187\nK P W O\n6 2 24 80\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.214081 0.214081 0.007681 W\n0.507681 0.714081 0.285919 W\n0.214081 0.785919 0.992319 W\n0.214081 0.992319 0.785919 W\n0.992319 0.214081 0.785919 W\n0.492319 0.714081 0.714081 W\n0.785919 0.992319 0.214081 W\n0.714081 0.285919 0.507681 W\n0.007681 0.214081 0.214081 W\n0.714081 0.492319 0.714081 W\n0.992319 0.785919 0.214081 W\n0.214081 0.007681 0.214081 W\n0.007681 0.785919 0.785919 W\n0.785919 0.214081 0.992319 W\n0.492319 0.285919 0.285919 W\n0.285919 0.507681 0.714081 W\n0.785919 0.007681 0.785919 W\n0.285919 0.285919 0.492319 W\n0.507681 0.285919 0.714081 W\n0.714081 0.507681 0.285919 W\n0.785919 0.785919 0.007681 W\n0.285919 0.714081 0.507681 W\n0.714081 0.714081 0.492319 W\n0.285919 0.492319 0.285919 W\n0.315264 0.015633 0.684736 O\n0.123619 0.716538 0.876381 O\n0.402126 0.245673 0.597874 O\n0.745673 0.902126 0.902126 O\n0.097874 0.745673 0.097874 O\n0.123619 0.283462 0.123619 O\n0.254327 0.902126 0.097874 O\n0.902126 0.902126 0.745673 O\n0.216538 0.376381 0.376381 O\n0.815264 0.484367 0.184736 O\n0.315264 0.315264 0.984367 O\n0.425533 0.574467 0.574467 O\n0.876381 0.716538 0.123619 O\n0.623619 0.216538 0.623619 O\n0.184736 0.184736 0.515633 O\n0.984367 0.684736 0.684736 O\n0.716538 0.123619 0.876381 O\n0.623619 0.376381 0.783462 O\n0.097874 0.254327 0.902126 O\n0.074467 0.925533 0.925533 O\n0.402126 0.597874 0.245673 O\n0.684736 0.984367 0.684736 O\n0.097874 0.097874 0.745673 O\n0.754327 0.597874 0.597874 O\n0.123619 0.123619 0.283462 O\n0.283462 0.876381 0.876381 O\n0.574467 0.425533 0.574467 O\n0.402126 0.402126 0.754327 O\n0.902126 0.097874 0.254327 O\n0.815264 0.815264 0.515633 O\n0.515633 0.184736 0.184736 O\n0.283462 0.123619 0.123619 O\n0.484367 0.184736 0.815264 O\n0.815264 0.515633 0.815264 O\n0.216538 0.623619 0.623619 O\n0.376381 0.623619 0.783462 O\n0.184736 0.515633 0.184736 O\n0.484367 0.815264 0.184736 O\n0.597874 0.402126 0.245673 O\n0.574467 0.574467 0.425533 O\n0.925533 0.074467 0.925533 O\n0.597874 0.597874 0.754327 O\n0.402126 0.754327 0.402126 O\n0.754327 0.402126 0.402126 O\n0.902126 0.745673 0.902126 O\n0.876381 0.283462 0.876381 O\n0.245673 0.402126 0.597874 O\n0.254327 0.097874 0.902126 O\n0.597874 0.754327 0.597874 O\n0.684736 0.315264 0.015633 O\n0.015633 0.315264 0.684736 O\n0.074467 0.074467 0.074467 O\n0.876381 0.123619 0.716538 O\n0.623619 0.623619 0.216538 O\n0.184736 0.815264 0.484367 O\n0.876381 0.876381 0.283462 O\n0.925533 0.925533 0.074467 O\n0.376381 0.376381 0.216538 O\n0.123619 0.876381 0.716538 O\n0.376381 0.216538 0.376381 O\n0.716538 0.876381 0.123619 O\n0.984367 0.315264 0.315264 O\n0.597874 0.245673 0.402126 O\n0.783462 0.623619 0.376381 O\n0.245673 0.597874 0.402126 O\n0.515633 0.815264 0.815264 O\n0.184736 0.484367 0.815264 O\n0.097874 0.902126 0.254327 O\n0.902126 0.254327 0.097874 O\n0.425533 0.425533 0.425533 O\n0.315264 0.684736 0.015633 O\n0.684736 0.015633 0.315264 O\n0.315264 0.984367 0.315264 O\n0.783462 0.376381 0.623619 O\n0.015633 0.684736 0.315264 O\n0.815264 0.184736 0.484367 O\n0.684736 0.684736 0.984367 O\n0.745673 0.097874 0.097874 O\n0.623619 0.783462 0.376381 O\n0.376381 0.783462 0.623619 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"K",
"P",
"W",
"O"
],
"chemical_system": "K-O-P-W",
"density": 5.760342402882346,
"density_atomic": 0.06487663882203157,
"volume": 1726.3533073474473,
"volume_molar": 9.282448766373099,
"formula_full": "K6 P2 W24 O80",
"formula_reduced": "K3P(W3O10)4",
"formula_anonymous": "AB3C12D40",
"energy": -973.90525607,
"energy_per_atom": -8.695582643482142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.43325607,
"band_gap": 3.0675,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0604984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.619000Z",
"spacegroup": 224
},
{
"id": "mp-1211796",
"created_at": "2022-09-04T14:45:54.241394Z",
"structure_string": "Pr20 Ti18 Ga2 O68\n1.0\n5.534596 0.000000 0.000000\n0.000000 7.793133 0.000000\n0.000000 3.940684 31.832610\nPr Ti Ga O\n20 18 2 68\ndirect\n0.984541 0.787227 0.917735 Pr\n0.015459 0.212773 0.082265 Pr\n0.484541 0.212773 0.582265 Pr\n0.515459 0.787227 0.417735 Pr\n0.003121 0.699970 0.095525 Pr\n0.996879 0.300030 0.904475 Pr\n0.503121 0.300030 0.404475 Pr\n0.496879 0.699970 0.595525 Pr\n0.949489 0.644349 0.701394 Pr\n0.050511 0.355651 0.298606 Pr\n0.449489 0.355651 0.798606 Pr\n0.550511 0.644349 0.201394 Pr\n0.992060 0.742126 0.506254 Pr\n0.007940 0.257874 0.493746 Pr\n0.492060 0.257874 0.993746 Pr\n0.507940 0.742126 0.006254 Pr\n0.386083 0.857167 0.779386 Pr\n0.613917 0.142833 0.220614 Pr\n0.886083 0.142833 0.720614 Pr\n0.113917 0.857167 0.279386 Pr\n0.485797 0.545461 0.906388 Ti\n0.514203 0.454539 0.093612 Ti\n0.985797 0.454539 0.593612 Ti\n0.014203 0.545461 0.406388 Ti\n0.453805 0.921105 0.675933 Ti\n0.546195 0.078895 0.324067 Ti\n0.953805 0.078895 0.824067 Ti\n0.046195 0.921105 0.175933 Ti\n0.445161 0.406405 0.678566 Ti\n0.554839 0.593595 0.321434 Ti\n0.945161 0.593595 0.821434 Ti\n0.054839 0.406405 0.178566 Ti\n0.983860 0.951972 0.592700 Ti\n0.016140 0.048028 0.407300 Ti\n0.483860 0.048028 0.907300 Ti\n0.516140 0.951972 0.092700 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.398980 0.663238 0.671038 O\n0.601020 0.336762 0.328962 O\n0.898980 0.336762 0.828962 O\n0.101020 0.663238 0.171038 O\n0.186410 0.917089 0.710628 O\n0.813590 0.082911 0.289372 O\n0.686410 0.082911 0.789372 O\n0.313590 0.917089 0.210628 O\n0.672542 0.870306 0.720533 O\n0.327458 0.129694 0.279467 O\n0.172542 0.129694 0.779467 O\n0.827458 0.870306 0.220533 O\n0.787012 0.872279 0.636981 O\n0.212988 0.127721 0.363019 O\n0.287012 0.127721 0.863019 O\n0.712988 0.872279 0.136981 O\n0.217795 0.486505 0.948705 O\n0.782205 0.513495 0.051295 O\n0.717795 0.513495 0.551295 O\n0.282205 0.486505 0.448705 O\n0.156289 0.595562 0.774188 O\n0.843711 0.404438 0.225812 O\n0.656289 0.404438 0.725812 O\n0.343711 0.595562 0.274188 O\n0.216988 0.440473 0.536089 O\n0.783012 0.559527 0.463911 O\n0.716988 0.559527 0.963911 O\n0.283012 0.440473 0.036089 O\n0.302169 0.420660 0.619345 O\n0.697831 0.579340 0.380655 O\n0.802169 0.579340 0.880655 O\n0.197831 0.420660 0.119345 O\n0.422613 0.753036 0.496784 O\n0.577387 0.246964 0.503216 O\n0.922613 0.246964 0.003216 O\n0.077387 0.753036 0.996784 O\n0.429091 0.793475 0.910967 O\n0.570909 0.206525 0.089033 O\n0.929091 0.206525 0.589033 O\n0.070909 0.793475 0.410967 O\n0.044659 0.833798 0.830707 O\n0.955341 0.166202 0.169293 O\n0.544659 0.166202 0.669293 O\n0.455341 0.833798 0.330707 O\n0.715127 0.978070 0.964253 O\n0.284873 0.021930 0.035747 O\n0.215127 0.021930 0.535747 O\n0.784873 0.978070 0.464253 O\n0.293499 0.509026 0.861823 O\n0.706501 0.490974 0.138177 O\n0.793499 0.490974 0.638177 O\n0.206501 0.509026 0.361823 O\n0.712294 0.937964 0.550504 O\n0.287706 0.062036 0.449496 O\n0.212294 0.062036 0.949496 O\n0.787706 0.937964 0.050504 O\n0.164361 0.370816 0.704840 O\n0.835639 0.629184 0.295160 O\n0.664361 0.629184 0.795160 O\n0.335639 0.370816 0.204840 O\n0.299197 0.962165 0.619133 O\n0.700803 0.037835 0.380867 O\n0.799197 0.037835 0.880867 O\n0.200803 0.962165 0.119133 O\n0.068951 0.710043 0.580918 O\n0.931049 0.289957 0.419082 O\n0.568951 0.289957 0.919082 O\n0.431049 0.710043 0.080918 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Pr",
"Ti",
"Ga",
"O"
],
"chemical_system": "Ga-O-Pr-Ti",
"density": 5.9348456186638305,
"density_atomic": 0.07865991884714015,
"volume": 1372.9991281821235,
"volume_molar": 7.655920382657436,
"formula_full": "Pr20 Ti18 Ga2 O68",
"formula_reduced": "Pr10Ti9GaO34",
"formula_anonymous": "AB9C10D34",
"energy": -973.39692636,
"energy_per_atom": -9.012934503333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -926.68092636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7424308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.822000Z",
"spacegroup": 14
},
{
"id": "mp-558695",
"created_at": "2022-09-04T14:39:24.731728Z",
"structure_string": "Ba16 Mn16 Si16 O72\n1.0\n8.722921 0.000000 0.000000\n0.000000 10.927653 0.000000\n0.000000 0.000000 18.608460\nBa Mn Si O\n16 16 16 72\ndirect\n0.262427 0.494707 0.005936 Ba\n0.262427 0.005293 0.505936 Ba\n0.762427 0.494707 0.494064 Ba\n0.244222 0.291870 0.240923 Ba\n0.737573 0.505293 0.994064 Ba\n0.744222 0.291870 0.259077 Ba\n0.244222 0.208130 0.740923 Ba\n0.755778 0.708130 0.759077 Ba\n0.755778 0.791870 0.259077 Ba\n0.255778 0.708130 0.740923 Ba\n0.237573 0.505293 0.505936 Ba\n0.762427 0.005293 0.994064 Ba\n0.255778 0.791870 0.240923 Ba\n0.737573 0.994707 0.494064 Ba\n0.744222 0.208130 0.759077 Ba\n0.237573 0.994707 0.005936 Ba\n0.468077 0.462101 0.655135 Mn\n0.031923 0.537899 0.155135 Mn\n0.968077 0.462101 0.844865 Mn\n0.531923 0.962101 0.844865 Mn\n0.031923 0.962101 0.655135 Mn\n0.460410 0.764629 0.417713 Mn\n0.039590 0.264629 0.417713 Mn\n0.460410 0.735371 0.917713 Mn\n0.039590 0.235371 0.917713 Mn\n0.539590 0.235371 0.582287 Mn\n0.960410 0.735371 0.582287 Mn\n0.968077 0.037899 0.344865 Mn\n0.468077 0.037899 0.155135 Mn\n0.539590 0.264629 0.082287 Mn\n0.960410 0.764629 0.082287 Mn\n0.531923 0.537899 0.344865 Mn\n0.046498 0.762613 0.408966 Si\n0.047230 0.031691 0.170815 Si\n0.953502 0.262613 0.091034 Si\n0.952770 0.968309 0.829185 Si\n0.452770 0.968309 0.670815 Si\n0.953502 0.237387 0.591034 Si\n0.047230 0.468309 0.670815 Si\n0.452770 0.531691 0.170815 Si\n0.547230 0.468309 0.829185 Si\n0.453502 0.262613 0.408966 Si\n0.547230 0.031691 0.329185 Si\n0.046498 0.737387 0.908966 Si\n0.453502 0.237387 0.908966 Si\n0.546498 0.762613 0.091034 Si\n0.952770 0.531691 0.329185 Si\n0.546498 0.737387 0.591034 Si\n0.983028 0.795661 0.678835 O\n0.554847 0.840024 0.659383 O\n0.279191 0.313147 0.415585 O\n0.272429 0.930260 0.667341 O\n0.502503 0.531521 0.751772 O\n0.002503 0.968479 0.248228 O\n0.424597 0.869676 0.116509 O\n0.497497 0.468479 0.248228 O\n0.924597 0.869676 0.383491 O\n0.016972 0.204339 0.321165 O\n0.008206 0.936888 0.105226 O\n0.227571 0.069740 0.167341 O\n0.502503 0.968479 0.251772 O\n0.924597 0.630324 0.883491 O\n0.445153 0.159976 0.340617 O\n0.008587 0.403434 0.940096 O\n0.227571 0.430260 0.667341 O\n0.002503 0.531521 0.748228 O\n0.997497 0.031521 0.751772 O\n0.491794 0.063112 0.605226 O\n0.991413 0.596566 0.059904 O\n0.945153 0.340024 0.659383 O\n0.491413 0.903434 0.940096 O\n0.727571 0.430260 0.832659 O\n0.508587 0.096566 0.059904 O\n0.008587 0.096566 0.440096 O\n0.497497 0.031521 0.748228 O\n0.727571 0.069740 0.332659 O\n0.983028 0.704339 0.178835 O\n0.575403 0.369676 0.383491 O\n0.508206 0.936888 0.394774 O\n0.016972 0.295661 0.821165 O\n0.487273 0.686337 0.020071 O\n0.075403 0.369676 0.116509 O\n0.424597 0.630324 0.616509 O\n0.575403 0.130324 0.883491 O\n0.991413 0.903434 0.559904 O\n0.512727 0.313663 0.979929 O\n0.508206 0.563112 0.894774 O\n0.008206 0.563112 0.605226 O\n0.012727 0.186337 0.020071 O\n0.779191 0.186853 0.584415 O\n0.987273 0.813663 0.979929 O\n0.991794 0.436888 0.394774 O\n0.516972 0.204339 0.178835 O\n0.012727 0.313663 0.520071 O\n0.220809 0.813147 0.415585 O\n0.997497 0.468479 0.251772 O\n0.483028 0.704339 0.321165 O\n0.272429 0.569740 0.167341 O\n0.075403 0.130324 0.616509 O\n0.483028 0.795661 0.821165 O\n0.554847 0.659976 0.159383 O\n0.516972 0.295661 0.678835 O\n0.054847 0.840024 0.840617 O\n0.720809 0.686853 0.584415 O\n0.220809 0.686853 0.915585 O\n0.491794 0.436888 0.105226 O\n0.487273 0.813663 0.520071 O\n0.720809 0.813147 0.084415 O\n0.991794 0.063112 0.894774 O\n0.987273 0.686337 0.479929 O\n0.279191 0.186853 0.915585 O\n0.772429 0.930260 0.832659 O\n0.772429 0.569740 0.332659 O\n0.779191 0.313147 0.084415 O\n0.945153 0.159976 0.159383 O\n0.491413 0.596566 0.440096 O\n0.445153 0.340024 0.840617 O\n0.054847 0.659976 0.340617 O\n0.508587 0.403434 0.559904 O\n0.512727 0.186337 0.479929 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Si",
"O"
],
"chemical_system": "Ba-Mn-O-Si",
"density": 4.378947199814135,
"density_atomic": 0.06765220834876096,
"volume": 1773.778017435521,
"volume_molar": 8.901617414992034,
"formula_full": "Ba16 Mn16 Si16 O72",
"formula_reduced": "Ba2Mn2Si2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -973.30667907,
"energy_per_atom": -8.11088899225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -897.15467907,
"band_gap": 1.9934,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.348000Z",
"spacegroup": 61
},
{
"id": "mp-1213507",
"created_at": "2022-09-04T14:46:56.801558Z",
"structure_string": "Na2 P2 H24 W24 O80\n1.0\n14.462998 0.194325 -0.826273\n-5.837709 11.441151 -6.904507\n-0.015375 -0.079316 14.551919\nNa P H W O\n2 2 24 24 80\ndirect\n0.839582 0.204307 0.293868 Na\n0.160418 0.795693 0.706132 Na\n0.286083 0.064760 0.270486 P\n0.713917 0.935240 0.729514 P\n0.253824 0.224893 0.900915 H\n0.746176 0.775107 0.099085 H\n0.774503 0.578564 0.017807 H\n0.225497 0.421436 0.982193 H\n0.541835 0.695198 0.045812 H\n0.458165 0.304802 0.954188 H\n0.036230 0.394868 0.437451 H\n0.963770 0.605132 0.562549 H\n0.859155 0.358799 0.235909 H\n0.140845 0.641201 0.764091 H\n0.041510 0.613664 0.373024 H\n0.958490 0.386336 0.626976 H\n0.060172 0.542627 0.107278 H\n0.939828 0.457373 0.892722 H\n0.219644 0.409182 0.783443 H\n0.780356 0.590818 0.216557 H\n0.133831 0.459702 0.298960 H\n0.866169 0.540298 0.701040 H\n0.569048 0.499341 0.191783 H\n0.430952 0.500659 0.808217 H\n0.849379 0.128499 0.415934 H\n0.150621 0.871501 0.584066 H\n0.234229 0.672302 0.550930 H\n0.765771 0.327698 0.449070 H\n0.287633 0.861164 0.348169 W\n0.712367 0.138836 0.651831 W\n0.056828 0.833409 0.046262 W\n0.943172 0.166591 0.953738 W\n0.511842 0.018318 0.308729 W\n0.488158 0.981682 0.691271 W\n0.285072 0.145041 0.549675 W\n0.714928 0.854959 0.450325 W\n0.050254 0.903616 0.310985 W\n0.949746 0.096384 0.689015 W\n0.286272 0.337144 0.469250 W\n0.713728 0.662856 0.530750 W\n0.513992 0.223247 0.219897 W\n0.486008 0.776753 0.780103 W\n0.053983 0.095884 0.230810 W\n0.946017 0.904116 0.769190 W\n0.507332 0.301129 0.505648 W\n0.492668 0.698871 0.494352 W\n0.297165 0.794389 0.085242 W\n0.702835 0.205611 0.914758 W\n0.293523 0.263122 0.184014 W\n0.706477 0.736878 0.815986 W\n0.296683 0.001221 0.000813 W\n0.703317 0.998779 0.999187 W\n0.711998 0.334990 0.022119 O\n0.288002 0.665010 0.977881 O\n0.323443 0.165687 0.391145 O\n0.676557 0.834313 0.608855 O\n0.323630 0.893166 0.026054 O\n0.676370 0.106834 0.973946 O\n0.636258 0.297127 0.215831 O\n0.363742 0.702873 0.784169 O\n0.148247 0.840823 0.307833 O\n0.851753 0.159177 0.692167 O\n0.266524 0.460132 0.539688 O\n0.733476 0.539868 0.460312 O\n0.045865 0.171117 0.651079 O\n0.954135 0.828883 0.348921 O\n0.372308 0.598159 0.402305 O\n0.627692 0.401841 0.597695 O\n0.998788 0.003105 0.294107 O\n0.001212 0.996895 0.705893 O\n0.147990 0.219821 0.373172 O\n0.852010 0.780179 0.626828 O\n0.269995 0.754646 0.194483 O\n0.730005 0.245354 0.805517 O\n0.527817 0.104779 0.237409 O\n0.472183 0.895221 0.762591 O\n0.431900 0.246824 0.591097 O\n0.568100 0.753176 0.408903 O\n0.315266 0.337006 0.340307 O\n0.684734 0.662994 0.659693 O\n0.441179 0.308336 0.206923 O\n0.558821 0.691664 0.793077 O\n0.261475 0.273957 0.562482 O\n0.738525 0.726043 0.437518 O\n0.563677 0.073245 0.633492 O\n0.436323 0.926755 0.366508 O\n0.271400 0.155125 0.671063 O\n0.728600 0.844875 0.328937 O\n0.156137 0.776510 0.058359 O\n0.843863 0.223490 0.941641 O\n0.443417 0.875490 0.163986 O\n0.556583 0.124510 0.836014 O\n0.327198 0.113180 0.198957 O\n0.672802 0.886820 0.801043 O\n0.433219 0.395622 0.530496 O\n0.566781 0.604378 0.469504 O\n0.166390 0.003993 0.231988 O\n0.833610 0.996007 0.768012 O\n0.034012 0.282462 0.076212 O\n0.965988 0.717538 0.923788 O\n0.312046 0.010163 0.474794 O\n0.687954 0.989837 0.525206 O\n0.152245 0.169749 0.174447 O\n0.847755 0.830251 0.825553 O\n0.157025 0.922166 0.000720 O\n0.842975 0.077834 0.999280 O\n0.146215 0.038505 0.449123 O\n0.853785 0.961495 0.550877 O\n0.443241 0.106089 0.064931 O\n0.556759 0.893911 0.935069 O\n0.635149 0.030477 0.337436 O\n0.364851 0.969523 0.662564 O\n0.524226 0.301761 0.374466 O\n0.475774 0.698239 0.625534 O\n0.717189 0.061519 0.139420 O\n0.282811 0.938481 0.860580 O\n0.996978 0.050424 0.909256 O\n0.003022 0.949576 0.090744 O\n0.998976 0.199336 0.848475 O\n0.001024 0.800664 0.151525 O\n0.959489 0.144276 0.229043 O\n0.040511 0.855724 0.770957 O\n0.520122 0.156538 0.435314 O\n0.479878 0.843462 0.564686 O\n0.674405 0.024837 0.742354 O\n0.325595 0.975163 0.257646 O\n0.273109 0.136091 0.036810 O\n0.726891 0.863909 0.963190 O\n0.269283 0.771353 0.398363 O\n0.730717 0.228647 0.601637 O\n0.282017 0.361652 0.155910 O\n0.717983 0.638348 0.844090 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"W",
"O"
],
"chemical_system": "H-Na-O-P-W",
"density": 4.00298904879549,
"density_atomic": 0.054634974768769703,
"volume": 2416.034793804892,
"volume_molar": 11.02250121920503,
"formula_full": "Na2 P2 H24 W24 O80",
"formula_reduced": "NaPH12(W3O10)4",
"formula_anonymous": "ABC12D12E40",
"energy": -973.12623716,
"energy_per_atom": -7.372168463333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -811.65423716,
"band_gap": 0.008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.5513981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.430000Z",
"spacegroup": 2
},
{
"id": "mp-554033",
"created_at": "2022-09-04T14:40:56.624574Z",
"structure_string": "Na24 Si32 O76\n1.0\n23.759933 0.000000 0.000000\n0.000000 4.962806 0.000000\n0.000000 0.031330 15.587663\nNa Si O\n24 32 76\ndirect\n0.229058 0.260408 0.507622 Na\n0.483377 0.766051 0.572393 Na\n0.049923 0.260801 0.472053 Na\n0.400434 0.237193 0.605315 Na\n0.638872 0.264395 0.043194 Na\n0.983377 0.233949 0.927607 Na\n0.549923 0.739199 0.027947 Na\n0.729058 0.739592 0.992378 Na\n0.819949 0.265104 0.967963 Na\n0.450077 0.260801 0.972053 Na\n0.900434 0.762807 0.894685 Na\n0.270942 0.260408 0.007622 Na\n0.599566 0.762807 0.394685 Na\n0.861128 0.264395 0.543194 Na\n0.950077 0.739199 0.527947 Na\n0.099566 0.237193 0.105315 Na\n0.516623 0.233949 0.427607 Na\n0.180051 0.734896 0.032037 Na\n0.770942 0.739592 0.492378 Na\n0.680051 0.265104 0.467963 Na\n0.319949 0.734896 0.532037 Na\n0.016623 0.766051 0.072393 Na\n0.361128 0.735605 0.956806 Na\n0.138872 0.735605 0.456806 Na\n0.283998 0.295130 0.252141 Si\n0.805888 0.202652 0.361919 Si\n0.394942 0.698699 0.733816 Si\n0.716002 0.704870 0.747859 Si\n0.635455 0.803053 0.588512 Si\n0.493147 0.789859 0.856627 Si\n0.006853 0.789859 0.356627 Si\n0.566000 0.299557 0.825816 Si\n0.066000 0.700443 0.674184 Si\n0.061657 0.697457 0.879883 Si\n0.934000 0.299557 0.325816 Si\n0.658561 0.801723 0.177136 Si\n0.364545 0.196947 0.411488 Si\n0.993147 0.210141 0.643373 Si\n0.506853 0.210141 0.143373 Si\n0.694112 0.202652 0.861919 Si\n0.938343 0.302543 0.120117 Si\n0.305888 0.797348 0.138081 Si\n0.894942 0.301301 0.766184 Si\n0.561657 0.302543 0.620117 Si\n0.438343 0.697457 0.379883 Si\n0.605058 0.301301 0.266184 Si\n0.341439 0.198277 0.822864 Si\n0.864545 0.803053 0.088512 Si\n0.841439 0.801723 0.677136 Si\n0.135455 0.196947 0.911488 Si\n0.158561 0.198277 0.322864 Si\n0.434000 0.700443 0.174184 Si\n0.194112 0.797348 0.638081 Si\n0.216002 0.295130 0.752141 Si\n0.105058 0.698699 0.233816 Si\n0.783998 0.704870 0.247859 Si\n0.173702 0.264715 0.992976 O\n0.071086 0.729158 0.776679 O\n0.514535 0.108437 0.859856 O\n0.957819 0.266524 0.558425 O\n0.854265 0.120880 0.702200 O\n0.326298 0.264715 0.492976 O\n0.961121 0.261022 0.735358 O\n0.222003 0.729791 0.547382 O\n0.428914 0.729158 0.276679 O\n0.014535 0.891563 0.640144 O\n0.335213 0.222437 0.316721 O\n0.608946 0.241537 0.366815 O\n0.277997 0.729791 0.047382 O\n0.877901 0.621229 0.747502 O\n0.422588 0.382600 0.407123 O\n0.571086 0.270842 0.723321 O\n0.777997 0.270209 0.452618 O\n0.854799 0.748272 0.578003 O\n0.622099 0.621229 0.247502 O\n0.673702 0.735285 0.507024 O\n0.712214 0.392589 0.779900 O\n0.835213 0.777563 0.183279 O\n0.552166 0.609160 0.855247 O\n0.577412 0.617400 0.592877 O\n0.645201 0.748272 0.078003 O\n0.928914 0.270842 0.223321 O\n0.538879 0.261022 0.235358 O\n0.274306 0.249825 0.803717 O\n0.624579 0.212482 0.873107 O\n0.711647 0.890426 0.834710 O\n0.826298 0.735285 0.007024 O\n0.664787 0.777563 0.683279 O\n0.112154 0.883601 0.923765 O\n0.287786 0.607411 0.220100 O\n0.461121 0.738978 0.764642 O\n0.999689 0.237967 0.083725 O\n0.391054 0.758463 0.633185 O\n0.377901 0.378771 0.752498 O\n0.774306 0.750175 0.696283 O\n0.354265 0.879120 0.797800 O\n0.122099 0.378771 0.252498 O\n0.387846 0.883601 0.423765 O\n0.000311 0.762033 0.916275 O\n0.500311 0.237967 0.583725 O\n0.725694 0.750175 0.196283 O\n0.145735 0.879120 0.297800 O\n0.947834 0.609160 0.355247 O\n0.722003 0.270209 0.952618 O\n0.887846 0.116399 0.076235 O\n0.788353 0.890426 0.334710 O\n0.164787 0.222437 0.816721 O\n0.457819 0.733476 0.941575 O\n0.077412 0.382600 0.907123 O\n0.645735 0.120880 0.202200 O\n0.108946 0.758463 0.133185 O\n0.985465 0.108437 0.359856 O\n0.145201 0.251728 0.421997 O\n0.211647 0.109574 0.665290 O\n0.875421 0.212482 0.373107 O\n0.787786 0.392589 0.279900 O\n0.124579 0.787518 0.626893 O\n0.375421 0.787518 0.126893 O\n0.542181 0.266524 0.058425 O\n0.042181 0.733476 0.441575 O\n0.354799 0.251728 0.921997 O\n0.499689 0.762033 0.416275 O\n0.225694 0.249825 0.303717 O\n0.447834 0.390840 0.144753 O\n0.891054 0.241537 0.866815 O\n0.612154 0.116399 0.576235 O\n0.485465 0.891563 0.140144 O\n0.288353 0.109574 0.165290 O\n0.212214 0.607411 0.720100 O\n0.052166 0.390840 0.644753 O\n0.922588 0.617400 0.092877 O\n0.038879 0.738978 0.264642 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.4089522245478143,
"density_atomic": 0.07181586784860498,
"volume": 1838.0339046834213,
"volume_molar": 8.38552946640605,
"formula_full": "Na24 Si32 O76",
"formula_reduced": "Na6Si8O19",
"formula_anonymous": "A6B8C19",
"energy": -972.93024446,
"energy_per_atom": -7.370683670151515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -920.71824446,
"band_gap": 4.459099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.042366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.359000Z",
"spacegroup": 14
},
{
"id": "mp-1201957",
"created_at": "2022-09-04T14:42:05.645529Z",
"structure_string": "Na12 Fe4 H40 C24 O68\n1.0\n6.489595 8.764237 0.000000\n-6.489595 8.764237 0.000000\n0.000000 2.824252 14.857484\nNa Fe H C O\n12 4 40 24 68\ndirect\n0.501206 0.498794 0.250000 Na\n0.498794 0.501206 0.750000 Na\n0.772829 0.227171 0.250000 Na\n0.227171 0.772829 0.750000 Na\n0.071857 0.845704 0.998595 Na\n0.154296 0.928143 0.501405 Na\n0.928143 0.154296 0.001405 Na\n0.845704 0.071857 0.498595 Na\n0.251567 0.514036 0.016649 Na\n0.485964 0.748433 0.483351 Na\n0.748433 0.485964 0.983351 Na\n0.514036 0.251567 0.516649 Na\n0.944380 0.673574 0.231511 Fe\n0.326426 0.055620 0.268489 Fe\n0.055620 0.326426 0.768489 Fe\n0.673574 0.944380 0.731511 Fe\n0.353192 0.728690 0.945863 H\n0.271310 0.646808 0.554137 H\n0.646808 0.271310 0.054137 H\n0.728690 0.353192 0.445863 H\n0.346202 0.722201 0.052403 H\n0.277799 0.653798 0.447597 H\n0.653798 0.277799 0.947597 H\n0.722201 0.346202 0.552403 H\n0.221408 0.035754 0.993520 H\n0.964246 0.778592 0.506480 H\n0.778592 0.964246 0.006480 H\n0.035754 0.221408 0.493520 H\n0.188938 0.988128 0.093356 H\n0.011872 0.811062 0.406644 H\n0.811062 0.011872 0.906644 H\n0.988128 0.188938 0.593356 H\n0.962808 0.618340 0.022442 H\n0.381660 0.037192 0.477558 H\n0.037192 0.381660 0.977558 H\n0.618340 0.962808 0.522442 H\n0.011035 0.658306 0.919976 H\n0.341694 0.988965 0.580024 H\n0.988965 0.341694 0.080024 H\n0.658306 0.011035 0.419976 H\n0.272231 0.250286 0.083609 H\n0.749714 0.727769 0.416391 H\n0.727769 0.749714 0.916391 H\n0.250286 0.272231 0.583609 H\n0.246916 0.271955 0.982383 H\n0.728045 0.753084 0.517617 H\n0.753084 0.728045 0.017617 H\n0.271955 0.246916 0.482383 H\n0.399532 0.124477 0.936070 H\n0.875523 0.600468 0.563930 H\n0.600468 0.875523 0.063930 H\n0.124477 0.399532 0.436070 H\n0.409259 0.008982 0.882995 H\n0.991018 0.590741 0.617005 H\n0.590741 0.991018 0.117005 H\n0.008982 0.409259 0.382995 H\n0.777177 0.542542 0.185182 C\n0.457458 0.222823 0.314818 C\n0.222823 0.457458 0.814818 C\n0.542542 0.777177 0.685182 C\n0.799745 0.491226 0.284973 C\n0.508774 0.200255 0.215027 C\n0.200255 0.508774 0.715027 C\n0.491226 0.799745 0.784973 C\n0.794557 0.922922 0.272873 C\n0.077078 0.205443 0.227127 C\n0.205443 0.077078 0.727127 C\n0.922922 0.794557 0.772873 C\n0.881496 0.945482 0.184078 C\n0.054518 0.118504 0.315922 C\n0.118504 0.054518 0.815922 C\n0.945482 0.881496 0.684078 C\n0.188275 0.605382 0.299367 C\n0.394618 0.811725 0.200633 C\n0.811725 0.394618 0.700633 C\n0.605382 0.188275 0.799367 C\n0.210708 0.541570 0.210628 C\n0.458430 0.789292 0.289372 C\n0.789292 0.458430 0.789372 C\n0.541570 0.210708 0.710628 C\n0.837448 0.627314 0.148670 O\n0.372686 0.162552 0.351330 O\n0.162552 0.372686 0.851330 O\n0.627314 0.837448 0.648670 O\n0.885707 0.529676 0.314871 O\n0.470324 0.114293 0.185129 O\n0.114293 0.470324 0.685129 O\n0.529676 0.885707 0.814871 O\n0.708600 0.498327 0.147060 O\n0.501673 0.291400 0.352940 O\n0.291400 0.501673 0.852940 O\n0.498327 0.708600 0.647060 O\n0.738924 0.416100 0.327199 O\n0.583900 0.261076 0.172801 O\n0.261076 0.583900 0.672801 O\n0.416100 0.738924 0.827199 O\n0.955406 0.840650 0.153191 O\n0.159350 0.044594 0.346809 O\n0.044594 0.159350 0.846809 O\n0.840650 0.955406 0.653191 O\n0.806288 0.803375 0.302746 O\n0.196625 0.193712 0.197254 O\n0.193712 0.196625 0.697254 O\n0.803375 0.806288 0.802746 O\n0.875994 0.057550 0.149920 O\n0.942450 0.124006 0.350080 O\n0.124006 0.942450 0.850080 O\n0.057550 0.875994 0.649920 O\n0.722132 0.017962 0.308756 O\n0.982038 0.277868 0.191244 O\n0.277868 0.982038 0.691244 O\n0.017962 0.722132 0.808756 O\n0.071484 0.676783 0.317469 O\n0.323217 0.928516 0.182531 O\n0.928516 0.323217 0.682531 O\n0.676783 0.071484 0.817469 O\n0.107971 0.564570 0.170211 O\n0.435430 0.892029 0.329789 O\n0.892029 0.435430 0.829789 O\n0.564570 0.107971 0.670211 O\n0.279312 0.586457 0.344857 O\n0.413543 0.720688 0.155143 O\n0.720688 0.413543 0.655143 O\n0.586457 0.279312 0.844857 O\n0.319590 0.477594 0.181792 O\n0.522406 0.680410 0.318208 O\n0.680410 0.522406 0.818208 O\n0.477594 0.319590 0.681792 O\n0.301003 0.711297 0.003219 O\n0.288703 0.698997 0.496781 O\n0.698997 0.288703 0.996781 O\n0.711297 0.301003 0.503219 O\n0.149166 0.018788 0.037173 O\n0.981212 0.850834 0.462827 O\n0.850834 0.981212 0.962827 O\n0.018788 0.149166 0.537173 O\n0.035330 0.638166 0.982499 O\n0.361834 0.964670 0.517501 O\n0.964670 0.361834 0.017501 O\n0.638166 0.035330 0.482499 O\n0.297275 0.291531 0.023857 O\n0.708469 0.702725 0.476143 O\n0.702725 0.708469 0.976143 O\n0.291531 0.297275 0.523857 O\n0.347346 0.081457 0.911499 O\n0.918543 0.652654 0.588501 O\n0.652654 0.918543 0.088501 O\n0.081457 0.347346 0.411499 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Na",
"Fe",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-Na-O",
"density": 1.8823059434644276,
"density_atomic": 0.08756987726254356,
"volume": 1690.0788790222998,
"volume_molar": 6.876954665523852,
"formula_full": "Na12 Fe4 H40 C24 O68",
"formula_reduced": "Na3FeH10C6O17",
"formula_anonymous": "AB3C6D10E17",
"energy": -972.23850164,
"energy_per_atom": -6.569179065135135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -916.49850164,
"band_gap": 2.6301,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.3833633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.561000Z",
"spacegroup": 15
},
{
"id": "mp-30863",
"created_at": "2022-09-04T14:41:15.395502Z",
"structure_string": "Sc114 Rh26\n1.0\n14.442888 0.000000 0.000000\n0.000000 14.442888 0.000000\n0.000000 0.000000 14.442888\nSc Rh\n114 26\ndirect\n0.375385 0.000000 0.000000 Sc\n0.000000 0.375385 0.000000 Sc\n0.000000 0.000000 0.375385 Sc\n0.000000 0.624615 0.000000 Sc\n0.000000 0.000000 0.624615 Sc\n0.624615 0.000000 0.000000 Sc\n0.229641 0.500000 0.000000 Sc\n0.000000 0.229641 0.500000 Sc\n0.500000 0.000000 0.229641 Sc\n0.000000 0.770359 0.500000 Sc\n0.500000 0.000000 0.770359 Sc\n0.770359 0.500000 0.000000 Sc\n0.861941 0.500000 0.500000 Sc\n0.500000 0.861941 0.500000 Sc\n0.500000 0.500000 0.861941 Sc\n0.500000 0.138059 0.500000 Sc\n0.500000 0.500000 0.138059 Sc\n0.138059 0.500000 0.500000 Sc\n0.000000 0.393272 0.367952 Sc\n0.367952 0.000000 0.393272 Sc\n0.393272 0.367952 0.000000 Sc\n0.606728 0.632048 0.000000 Sc\n0.367952 0.000000 0.606728 Sc\n0.606728 0.367952 0.000000 Sc\n0.632048 0.000000 0.393272 Sc\n0.632048 0.000000 0.606728 Sc\n0.393272 0.632048 0.000000 Sc\n0.000000 0.606728 0.632048 Sc\n0.000000 0.393272 0.632048 Sc\n0.000000 0.606728 0.367952 Sc\n0.000000 0.178491 0.107178 Sc\n0.107178 0.000000 0.178491 Sc\n0.178491 0.107178 0.000000 Sc\n0.821509 0.892822 0.000000 Sc\n0.107178 0.000000 0.821509 Sc\n0.821509 0.107178 0.000000 Sc\n0.892822 0.000000 0.178491 Sc\n0.892822 0.000000 0.821509 Sc\n0.178491 0.892822 0.000000 Sc\n0.000000 0.821509 0.892822 Sc\n0.000000 0.178491 0.892822 Sc\n0.000000 0.821509 0.107178 Sc\n0.500000 0.825656 0.896874 Sc\n0.896874 0.500000 0.825656 Sc\n0.825656 0.896874 0.500000 Sc\n0.174344 0.103126 0.500000 Sc\n0.896874 0.500000 0.174344 Sc\n0.174344 0.896874 0.500000 Sc\n0.103126 0.500000 0.825656 Sc\n0.103126 0.500000 0.174344 Sc\n0.825656 0.103126 0.500000 Sc\n0.500000 0.174344 0.103126 Sc\n0.500000 0.825656 0.103126 Sc\n0.500000 0.174344 0.896874 Sc\n0.500000 0.674853 0.608799 Sc\n0.608799 0.500000 0.674853 Sc\n0.674853 0.608799 0.500000 Sc\n0.325147 0.391201 0.500000 Sc\n0.608799 0.500000 0.325147 Sc\n0.325147 0.608799 0.500000 Sc\n0.391201 0.500000 0.674853 Sc\n0.391201 0.500000 0.325147 Sc\n0.674853 0.391201 0.500000 Sc\n0.500000 0.325147 0.391201 Sc\n0.500000 0.674853 0.391201 Sc\n0.500000 0.325147 0.608799 Sc\n0.110984 0.189525 0.296780 Sc\n0.296780 0.110984 0.189525 Sc\n0.189525 0.296780 0.110984 Sc\n0.810475 0.703220 0.110984 Sc\n0.296780 0.889016 0.810475 Sc\n0.810475 0.296780 0.889016 Sc\n0.703220 0.889016 0.189525 Sc\n0.703220 0.110984 0.810475 Sc\n0.189525 0.703220 0.889016 Sc\n0.110984 0.810475 0.703220 Sc\n0.889016 0.189525 0.703220 Sc\n0.889016 0.810475 0.296780 Sc\n0.889016 0.810475 0.703220 Sc\n0.703220 0.889016 0.810475 Sc\n0.810475 0.703220 0.889016 Sc\n0.189525 0.296780 0.889016 Sc\n0.703220 0.110984 0.189525 Sc\n0.189525 0.703220 0.110984 Sc\n0.296780 0.110984 0.810475 Sc\n0.296780 0.889016 0.189525 Sc\n0.810475 0.296780 0.110984 Sc\n0.889016 0.189525 0.296780 Sc\n0.110984 0.810475 0.296780 Sc\n0.110984 0.189525 0.703220 Sc\n0.614665 0.678936 0.791917 Sc\n0.791917 0.614665 0.678936 Sc\n0.678936 0.791917 0.614665 Sc\n0.321064 0.208083 0.614665 Sc\n0.791917 0.385335 0.321064 Sc\n0.321064 0.791917 0.385335 Sc\n0.208083 0.385335 0.678936 Sc\n0.208083 0.614665 0.321064 Sc\n0.678936 0.208083 0.385335 Sc\n0.614665 0.321064 0.208083 Sc\n0.385335 0.678936 0.208083 Sc\n0.385335 0.321064 0.791917 Sc\n0.385335 0.321064 0.208083 Sc\n0.208083 0.385335 0.321064 Sc\n0.321064 0.208083 0.385335 Sc\n0.678936 0.791917 0.385335 Sc\n0.208083 0.614665 0.678936 Sc\n0.678936 0.208083 0.614665 Sc\n0.791917 0.614665 0.321064 Sc\n0.791917 0.385335 0.678936 Sc\n0.321064 0.791917 0.614665 Sc\n0.385335 0.678936 0.791917 Sc\n0.614665 0.321064 0.791917 Sc\n0.614665 0.678936 0.208083 Sc\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.000000 0.332889 0.202212 Rh\n0.202212 0.000000 0.332889 Rh\n0.332889 0.202212 0.000000 Rh\n0.667111 0.797788 0.000000 Rh\n0.202212 0.000000 0.667111 Rh\n0.667111 0.202212 0.000000 Rh\n0.797788 0.000000 0.332889 Rh\n0.797788 0.000000 0.667111 Rh\n0.332889 0.797788 0.000000 Rh\n0.000000 0.667111 0.797788 Rh\n0.000000 0.332889 0.797788 Rh\n0.000000 0.667111 0.202212 Rh\n0.500000 0.831939 0.700367 Rh\n0.700367 0.500000 0.831939 Rh\n0.831939 0.700367 0.500000 Rh\n0.168061 0.299633 0.500000 Rh\n0.700367 0.500000 0.168061 Rh\n0.168061 0.700367 0.500000 Rh\n0.299633 0.500000 0.831939 Rh\n0.299633 0.500000 0.168061 Rh\n0.831939 0.299633 0.500000 Rh\n0.500000 0.168061 0.299633 Rh\n0.500000 0.831939 0.299633 Rh\n0.500000 0.168061 0.700367 Rh\n",
"nsites": 140,
"nelements": 2,
"elements": [
"Sc",
"Rh"
],
"chemical_system": "Rh-Sc",
"density": 4.299424758235072,
"density_atomic": 0.04646927591440051,
"volume": 3012.7433071668534,
"volume_molar": 12.959403049647648,
"formula_full": "Sc114 Rh26",
"formula_reduced": "Sc57Rh13",
"formula_anonymous": "A13B57",
"energy": -972.22378624,
"energy_per_atom": -6.944455616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -972.22378624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1141073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.364000Z",
"spacegroup": 200
},
{
"id": "mp-652282",
"created_at": "2022-09-04T14:42:23.245301Z",
"structure_string": "P4 W24 O80\n1.0\n5.391984 0.000000 0.000000\n0.000000 6.672255 0.000000\n0.000000 0.000000 42.983339\nP W O\n4 24 80\ndirect\n0.736962 0.883661 0.223913 P\n0.263038 0.383661 0.276087 P\n0.763038 0.116339 0.723913 P\n0.236962 0.616339 0.776087 P\n0.246017 0.906893 0.126468 W\n0.257631 0.738537 0.336315 W\n0.757040 0.085339 0.518053 W\n0.746017 0.593107 0.873532 W\n0.754517 0.076819 0.300143 W\n0.242960 0.585339 0.981947 W\n0.745483 0.923181 0.800143 W\n0.755649 0.745298 0.445938 W\n0.742369 0.238537 0.163685 W\n0.744351 0.254702 0.945938 W\n0.258372 0.075052 0.409645 W\n0.741628 0.575052 0.090355 W\n0.758372 0.424948 0.590355 W\n0.244351 0.245299 0.054062 W\n0.757631 0.761463 0.663685 W\n0.255649 0.754702 0.554062 W\n0.245483 0.576819 0.199857 W\n0.257040 0.414661 0.481947 W\n0.253983 0.093107 0.626468 W\n0.742960 0.914661 0.018053 W\n0.254517 0.423181 0.699857 W\n0.242369 0.261463 0.836315 W\n0.753983 0.406893 0.373532 W\n0.241628 0.924948 0.909645 W\n0.754905 0.915992 0.481476 O\n0.246090 0.574248 0.296154 O\n0.979880 0.572852 0.687490 O\n0.543019 0.932851 0.423319 O\n0.479880 0.927148 0.312510 O\n0.048642 0.239475 0.283556 O\n0.746090 0.925752 0.703846 O\n0.548642 0.260525 0.716444 O\n0.982740 0.718061 0.780379 O\n0.451358 0.760525 0.783556 O\n0.740192 0.743574 0.055106 O\n0.739803 0.055096 0.758424 O\n0.956981 0.067149 0.923319 O\n0.522278 0.108139 0.816729 O\n0.257368 0.910027 0.370249 O\n0.482740 0.781939 0.219621 O\n0.958193 0.725524 0.997759 O\n0.526241 0.778009 0.892190 O\n0.745870 0.423707 0.908089 O\n0.528153 0.442870 0.965680 O\n0.753910 0.074248 0.203846 O\n0.017260 0.218061 0.719621 O\n0.026241 0.721991 0.107810 O\n0.458193 0.774476 0.002241 O\n0.029634 0.734860 0.886876 O\n0.254130 0.923707 0.591911 O\n0.971847 0.557130 0.465680 O\n0.529634 0.765140 0.113124 O\n0.463332 0.094288 0.150360 O\n0.022278 0.391861 0.183271 O\n0.741589 0.760952 0.834976 O\n0.245870 0.076293 0.091911 O\n0.259808 0.243574 0.444894 O\n0.458478 0.113312 0.928514 O\n0.470870 0.603629 0.460691 O\n0.534369 0.942350 0.645314 O\n0.970366 0.234860 0.613124 O\n0.520120 0.427148 0.187490 O\n0.977722 0.891861 0.316729 O\n0.456981 0.432851 0.076681 O\n0.757368 0.589973 0.629751 O\n0.020120 0.072852 0.812510 O\n0.041807 0.225524 0.502241 O\n0.970870 0.896371 0.539309 O\n0.253910 0.425752 0.796154 O\n0.239803 0.444904 0.241576 O\n0.242632 0.089973 0.870249 O\n0.470366 0.265140 0.386875 O\n0.034369 0.557650 0.354686 O\n0.041522 0.886688 0.428514 O\n0.759808 0.256426 0.555106 O\n0.260197 0.555096 0.741576 O\n0.517260 0.281939 0.280379 O\n0.477722 0.608139 0.683271 O\n0.973759 0.221991 0.392190 O\n0.758411 0.239048 0.334976 O\n0.028153 0.057130 0.034320 O\n0.541807 0.274476 0.497759 O\n0.258411 0.260952 0.665024 O\n0.965631 0.057650 0.145314 O\n0.241589 0.739048 0.165024 O\n0.465631 0.442350 0.854686 O\n0.036668 0.905712 0.650360 O\n0.529130 0.103629 0.039309 O\n0.254905 0.584008 0.518524 O\n0.760197 0.944904 0.258424 O\n0.958478 0.386688 0.071486 O\n0.536668 0.594288 0.349640 O\n0.245095 0.415992 0.018524 O\n0.043019 0.567149 0.576681 O\n0.473759 0.278009 0.607810 O\n0.471847 0.942870 0.534320 O\n0.951358 0.739475 0.216444 O\n0.742632 0.410027 0.129751 O\n0.029130 0.396371 0.960691 O\n0.963332 0.405712 0.849640 O\n0.541522 0.613312 0.571486 O\n0.745095 0.084008 0.981476 O\n0.240192 0.756426 0.944894 O\n0.754130 0.576293 0.408089 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 6.245290465089374,
"density_atomic": 0.06983970171990649,
"volume": 1546.3983570997502,
"volume_molar": 8.622804238414298,
"formula_full": "P4 W24 O80",
"formula_reduced": "P(W3O10)2",
"formula_anonymous": "AB6C20",
"energy": -972.07940292,
"energy_per_atom": -9.000735212222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -810.60740292,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0241975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.779000Z",
"spacegroup": 19
},
{
"id": "mp-554111",
"created_at": "2022-09-04T14:43:22.163476Z",
"structure_string": "Ti12 Tl12 P20 O80\n1.0\n6.403046 0.000000 0.000000\n0.000000 14.943005 0.000000\n0.000000 0.000000 18.521750\nTi Tl P O\n12 12 20 80\ndirect\n0.744145 0.377523 0.543742 Ti\n0.255855 0.377523 0.043742 Ti\n0.246840 0.747888 0.147357 Ti\n0.753160 0.747888 0.647357 Ti\n0.744227 0.639621 0.948409 Ti\n0.255773 0.139621 0.051591 Ti\n0.255855 0.877523 0.456258 Ti\n0.246840 0.247888 0.352643 Ti\n0.744145 0.877523 0.956258 Ti\n0.255773 0.639621 0.448409 Ti\n0.744227 0.139621 0.551591 Ti\n0.753160 0.247888 0.852643 Ti\n0.854836 0.475560 0.344966 Tl\n0.143770 0.027224 0.850652 Tl\n0.856230 0.527224 0.149348 Tl\n0.827726 0.249553 0.177664 Tl\n0.827726 0.749553 0.322336 Tl\n0.145164 0.975560 0.655034 Tl\n0.854836 0.975560 0.155034 Tl\n0.145164 0.475560 0.844966 Tl\n0.856230 0.027224 0.350652 Tl\n0.143770 0.527224 0.649348 Tl\n0.172274 0.249553 0.677664 Tl\n0.172274 0.749553 0.822336 Tl\n0.642990 0.399914 0.721849 P\n0.254852 0.751523 0.603380 P\n0.642990 0.899914 0.778151 P\n0.644399 0.591678 0.773123 P\n0.357010 0.899914 0.278151 P\n0.753269 0.109915 0.003036 P\n0.254852 0.251523 0.896620 P\n0.644399 0.091678 0.726877 P\n0.355601 0.091678 0.226877 P\n0.745148 0.751523 0.103380 P\n0.745148 0.251523 0.396620 P\n0.355601 0.591678 0.273123 P\n0.246414 0.406180 0.489191 P\n0.753586 0.406180 0.989191 P\n0.246414 0.906180 0.010809 P\n0.753269 0.609915 0.496964 P\n0.357010 0.399914 0.221849 P\n0.246731 0.609915 0.996964 P\n0.753586 0.906180 0.510809 P\n0.246731 0.109915 0.503036 P\n0.238143 0.851238 0.082278 O\n0.440698 0.134903 0.548650 O\n0.065225 0.248294 0.844680 O\n0.753402 0.510083 0.515199 O\n0.754964 0.824155 0.736698 O\n0.559302 0.134903 0.048650 O\n0.055784 0.633566 0.949044 O\n0.752383 0.117314 0.655546 O\n0.239974 0.667094 0.066740 O\n0.246987 0.506307 0.470757 O\n0.056242 0.383238 0.538050 O\n0.757694 0.139581 0.789347 O\n0.590528 0.598758 0.272670 O\n0.934775 0.248294 0.344680 O\n0.749708 0.340326 0.439317 O\n0.056242 0.883238 0.961950 O\n0.282747 0.487514 0.267266 O\n0.250502 0.260443 0.069004 O\n0.242306 0.639581 0.210653 O\n0.761857 0.851238 0.582278 O\n0.440698 0.634903 0.951350 O\n0.250292 0.340326 0.939317 O\n0.559302 0.634903 0.451350 O\n0.546686 0.749481 0.150932 O\n0.944216 0.133566 0.050956 O\n0.754964 0.324155 0.763302 O\n0.246598 0.010083 0.484801 O\n0.252001 0.667636 0.554363 O\n0.250292 0.840326 0.560683 O\n0.747999 0.167636 0.445637 O\n0.752383 0.617314 0.844454 O\n0.761857 0.351238 0.917722 O\n0.717253 0.987514 0.732734 O\n0.590528 0.098758 0.227330 O\n0.749498 0.760443 0.930996 O\n0.282747 0.987514 0.232734 O\n0.242306 0.139581 0.289347 O\n0.247617 0.117314 0.155546 O\n0.250502 0.760443 0.430996 O\n0.253156 0.413620 0.147195 O\n0.252001 0.167636 0.945637 O\n0.546686 0.249481 0.349068 O\n0.757694 0.639581 0.710653 O\n0.934775 0.748294 0.155320 O\n0.753013 0.006307 0.529243 O\n0.055784 0.133566 0.550956 O\n0.440909 0.381511 0.534762 O\n0.409472 0.598758 0.772670 O\n0.746844 0.413620 0.647195 O\n0.238143 0.351238 0.417722 O\n0.245036 0.324155 0.263302 O\n0.253156 0.913620 0.352805 O\n0.943758 0.383238 0.038050 O\n0.247617 0.617314 0.344454 O\n0.239974 0.167094 0.433260 O\n0.753402 0.010083 0.984801 O\n0.746844 0.913620 0.852805 O\n0.246598 0.510083 0.015199 O\n0.747999 0.667636 0.054363 O\n0.409472 0.098758 0.727330 O\n0.943758 0.883238 0.461950 O\n0.245036 0.824155 0.236698 O\n0.592305 0.394889 0.220032 O\n0.065225 0.748294 0.655320 O\n0.717253 0.487514 0.767266 O\n0.753013 0.506307 0.970757 O\n0.440909 0.881511 0.965238 O\n0.559091 0.381511 0.034762 O\n0.407695 0.394889 0.720032 O\n0.453314 0.749481 0.650932 O\n0.749498 0.260443 0.569004 O\n0.246987 0.006307 0.029243 O\n0.760026 0.667094 0.566740 O\n0.592305 0.894889 0.279968 O\n0.944216 0.633566 0.449044 O\n0.749708 0.840326 0.060683 O\n0.407695 0.894889 0.779968 O\n0.760026 0.167094 0.933260 O\n0.559091 0.881511 0.465238 O\n0.453314 0.249481 0.849068 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Ti",
"Tl",
"P",
"O"
],
"chemical_system": "O-P-Ti-Tl",
"density": 4.6160967868111955,
"density_atomic": 0.06997052034276315,
"volume": 1772.1749015523076,
"volume_molar": 8.606682829425111,
"formula_full": "Ti12 Tl12 P20 O80",
"formula_reduced": "Ti3Tl3(PO4)5",
"formula_anonymous": "A3B3C5D20",
"energy": -971.94825079,
"energy_per_atom": -7.838292345080645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -916.98825079,
"band_gap": 2.4485,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2554397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.650000Z",
"spacegroup": 29
}
]
}