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_uncorrected&page=124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=122",
"results": [
{
"id": "mp-777931",
"created_at": "2022-09-04T14:46:33.688856Z",
"structure_string": "Li16 Sn16 S24 O96\n1.0\n9.209099 0.000000 0.000000\n0.000000 9.364406 0.000000\n0.000000 0.000000 26.614500\nLi Sn S O\n16 16 24 96\ndirect\n0.044900 0.620878 0.289407 Li\n0.044900 0.879122 0.789407 Li\n0.127771 0.925617 0.012158 Li\n0.127771 0.574383 0.512158 Li\n0.372229 0.074383 0.512158 Li\n0.372229 0.425617 0.012158 Li\n0.455100 0.120878 0.289407 Li\n0.455100 0.379122 0.789407 Li\n0.544900 0.620878 0.210593 Li\n0.544900 0.879122 0.710593 Li\n0.627771 0.574383 0.987842 Li\n0.627771 0.925617 0.487842 Li\n0.872229 0.425617 0.487842 Li\n0.872229 0.074383 0.987842 Li\n0.955100 0.120878 0.210593 Li\n0.955100 0.379122 0.710593 Li\n0.000017 0.407531 0.070055 Sn\n0.000017 0.092469 0.570055 Sn\n0.997407 0.785894 0.173673 Sn\n0.997407 0.714106 0.673673 Sn\n0.502593 0.285894 0.173673 Sn\n0.502593 0.214106 0.673673 Sn\n0.499983 0.592469 0.570055 Sn\n0.499983 0.907531 0.070055 Sn\n0.500017 0.407531 0.429945 Sn\n0.500017 0.092469 0.929945 Sn\n0.497407 0.714106 0.826327 Sn\n0.497407 0.785894 0.326327 Sn\n0.002593 0.285894 0.326327 Sn\n0.002593 0.214106 0.826327 Sn\n0.999983 0.907531 0.429945 Sn\n0.999983 0.592469 0.929945 Sn\n0.147800 0.942660 0.293062 S\n0.147800 0.557340 0.793062 S\n0.154264 0.261052 0.456898 S\n0.154264 0.238948 0.956898 S\n0.175376 0.086964 0.113437 S\n0.175376 0.413036 0.613437 S\n0.324624 0.586964 0.113437 S\n0.324624 0.913036 0.613437 S\n0.345736 0.761052 0.456898 S\n0.345736 0.738948 0.956898 S\n0.352200 0.442660 0.293062 S\n0.352200 0.057340 0.793062 S\n0.647800 0.557340 0.706938 S\n0.647800 0.942660 0.206938 S\n0.654264 0.261052 0.043102 S\n0.654264 0.238948 0.543102 S\n0.675376 0.086964 0.386563 S\n0.675376 0.413036 0.886563 S\n0.824624 0.586964 0.386563 S\n0.824624 0.913036 0.886563 S\n0.845736 0.761052 0.043102 S\n0.845736 0.738948 0.543102 S\n0.852200 0.442660 0.206938 S\n0.852200 0.057340 0.706938 S\n0.083789 0.398541 0.470532 O\n0.083789 0.101459 0.970532 O\n0.072065 0.066035 0.269111 O\n0.072065 0.433965 0.769111 O\n0.081319 0.138956 0.483694 O\n0.081319 0.361044 0.983694 O\n0.098031 0.927048 0.345556 O\n0.098031 0.572952 0.845556 O\n0.082098 0.183550 0.082796 O\n0.082098 0.316450 0.582796 O\n0.115421 0.808142 0.264557 O\n0.115421 0.691858 0.764557 O\n0.085565 0.030254 0.156216 O\n0.085565 0.469746 0.656216 O\n0.146852 0.236819 0.401949 O\n0.146852 0.263181 0.901949 O\n0.191952 0.469245 0.292097 O\n0.191952 0.030755 0.792097 O\n0.196278 0.662445 0.133519 O\n0.196278 0.837555 0.633519 O\n0.190158 0.760297 0.473859 O\n0.190158 0.739703 0.973859 O\n0.277684 0.033549 0.580229 O\n0.277684 0.466451 0.080229 O\n0.222316 0.533549 0.580229 O\n0.222316 0.966451 0.080229 O\n0.309842 0.239703 0.973859 O\n0.309842 0.260297 0.473859 O\n0.303722 0.162445 0.133519 O\n0.303722 0.337555 0.633519 O\n0.308048 0.969245 0.292097 O\n0.308048 0.530755 0.792097 O\n0.353148 0.736819 0.401949 O\n0.353148 0.763181 0.901949 O\n0.414435 0.969746 0.656216 O\n0.414435 0.530254 0.156216 O\n0.384579 0.308142 0.264557 O\n0.384579 0.191858 0.764557 O\n0.417902 0.683550 0.082796 O\n0.417902 0.816450 0.582796 O\n0.401969 0.072952 0.845556 O\n0.401969 0.427048 0.345556 O\n0.418681 0.861044 0.983694 O\n0.418681 0.638956 0.483694 O\n0.427935 0.566035 0.269111 O\n0.427935 0.933965 0.769111 O\n0.416211 0.601459 0.970532 O\n0.416211 0.898541 0.470532 O\n0.583789 0.398541 0.029468 O\n0.583789 0.101459 0.529468 O\n0.572065 0.066035 0.230889 O\n0.572065 0.433965 0.730889 O\n0.581319 0.138956 0.016306 O\n0.581319 0.361044 0.516306 O\n0.598031 0.572952 0.654444 O\n0.598031 0.927048 0.154444 O\n0.582098 0.183550 0.417204 O\n0.582098 0.316450 0.917204 O\n0.615421 0.808142 0.235443 O\n0.615421 0.691858 0.735443 O\n0.585565 0.030254 0.343784 O\n0.585565 0.469746 0.843784 O\n0.646852 0.236819 0.098051 O\n0.646852 0.263181 0.598051 O\n0.691952 0.469245 0.207903 O\n0.691952 0.030755 0.707903 O\n0.696278 0.662445 0.366481 O\n0.696278 0.837555 0.866481 O\n0.690158 0.760297 0.026141 O\n0.690158 0.739703 0.526141 O\n0.777684 0.466451 0.419771 O\n0.777684 0.033549 0.919771 O\n0.722316 0.966451 0.419771 O\n0.722316 0.533549 0.919771 O\n0.809842 0.260297 0.026141 O\n0.809842 0.239703 0.526141 O\n0.803722 0.162445 0.366481 O\n0.803722 0.337555 0.866481 O\n0.808048 0.530755 0.707903 O\n0.808048 0.969245 0.207903 O\n0.853148 0.736819 0.098051 O\n0.853148 0.763181 0.598051 O\n0.914435 0.530254 0.343784 O\n0.914435 0.969746 0.843784 O\n0.884579 0.308142 0.235443 O\n0.884579 0.191858 0.735443 O\n0.917902 0.683550 0.417204 O\n0.917902 0.816450 0.917204 O\n0.901969 0.427048 0.154444 O\n0.901969 0.072952 0.654444 O\n0.918681 0.638956 0.016306 O\n0.918681 0.861044 0.516306 O\n0.927935 0.566035 0.230889 O\n0.927935 0.933965 0.730889 O\n0.916211 0.601459 0.529468 O\n0.916211 0.898541 0.029468 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Li",
"Sn",
"S",
"O"
],
"chemical_system": "Li-O-S-Sn",
"density": 3.1225301074228615,
"density_atomic": 0.0662259047296165,
"volume": 2295.1743826011484,
"volume_molar": 9.093331053138296,
"formula_full": "Li16 Sn16 S24 O96",
"formula_reduced": "Li2Sn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -970.00585298,
"energy_per_atom": -6.38161745381579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -904.05385298,
"band_gap": 3.6139,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.465000Z",
"spacegroup": 61
},
{
"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-1076502",
"created_at": "2022-09-04T14:43:20.506105Z",
"structure_string": "Sr16 Ca16 Fe12 Co20 O80\n1.0\n0.018480 -0.008169 10.775164\n11.230821 -0.003312 0.018703\n-5.629296 15.675813 -5.408225\nSr Ca Fe Co O\n16 16 12 20 80\ndirect\n0.307083 0.561796 0.611093 Sr\n0.807853 0.067648 0.608743 Sr\n0.806170 0.564041 0.611662 Sr\n0.189312 0.432425 0.383191 Sr\n0.197896 0.438577 0.896078 Sr\n0.694383 0.434833 0.382434 Sr\n0.694770 0.933840 0.384968 Sr\n0.703236 0.939307 0.895219 Sr\n0.060005 0.293673 0.610144 Sr\n0.056334 0.797523 0.610334 Sr\n0.561801 0.299474 0.610539 Sr\n0.553757 0.797703 0.609674 Sr\n0.447787 0.199903 0.385302 Sr\n0.450956 0.204144 0.894018 Sr\n0.946578 0.199278 0.384446 Sr\n0.950254 0.205108 0.895453 Sr\n0.307834 0.069720 0.105098 Ca\n0.307051 0.065553 0.606122 Ca\n0.302108 0.565906 0.108974 Ca\n0.807185 0.070872 0.106757 Ca\n0.804005 0.563040 0.109932 Ca\n0.197235 0.927229 0.387491 Ca\n0.202586 0.935995 0.898264 Ca\n0.696158 0.435175 0.899070 Ca\n0.054329 0.291478 0.107117 Ca\n0.051692 0.789443 0.108204 Ca\n0.552449 0.292364 0.106152 Ca\n0.553151 0.786465 0.104916 Ca\n0.440738 0.710320 0.387189 Ca\n0.446717 0.715059 0.896941 Ca\n0.940116 0.702171 0.387405 Ca\n0.949581 0.715217 0.898584 Ca\n0.113675 0.089859 0.754760 Fe\n0.109347 0.597309 0.755640 Fe\n0.603883 0.083777 0.242009 Fe\n0.605172 0.095055 0.750598 Fe\n0.609684 0.593948 0.757966 Fe\n0.353081 0.413645 0.245027 Fe\n0.362069 0.411862 0.755168 Fe\n0.348438 0.904115 0.244651 Fe\n0.356515 0.907537 0.752273 Fe\n0.858231 0.417067 0.759074 Fe\n0.858540 0.901920 0.243256 Fe\n0.861599 0.908424 0.752437 Fe\n0.012013 0.001841 0.005529 Co\n0.003365 0.994687 0.493197 Co\n0.004541 0.501240 0.002744 Co\n0.001794 0.499260 0.499014 Co\n0.511873 0.003546 0.006454 Co\n0.502770 0.999153 0.496892 Co\n0.506444 0.501485 0.003029 Co\n0.500620 0.494875 0.490675 Co\n0.259005 0.252443 0.005254 Co\n0.255481 0.245651 0.497019 Co\n0.258753 0.753159 0.005635 Co\n0.250378 0.747108 0.495174 Co\n0.758964 0.255208 0.006407 Co\n0.754092 0.248928 0.494261 Co\n0.758334 0.749234 0.003090 Co\n0.749817 0.749056 0.497141 Co\n0.107550 0.088550 0.245121 Co\n0.103115 0.595968 0.246157 Co\n0.606222 0.593989 0.245174 Co\n0.854748 0.408327 0.244907 Co\n0.126812 0.105118 0.489596 O\n0.130196 0.116405 0.994153 O\n0.112554 0.614741 0.486471 O\n0.120112 0.626079 0.994029 O\n0.626391 0.122349 0.488732 O\n0.630105 0.123831 0.996668 O\n0.610945 0.618983 0.487894 O\n0.620172 0.619274 0.988863 O\n0.137698 0.382534 0.020413 O\n0.131760 0.374174 0.505753 O\n0.143527 0.875930 0.013640 O\n0.133476 0.863701 0.500825 O\n0.638540 0.383649 0.017878 O\n0.635835 0.376090 0.505596 O\n0.643538 0.873695 0.015408 O\n0.624769 0.876734 0.501688 O\n0.376459 0.112911 0.489085 O\n0.375575 0.116579 0.992379 O\n0.363430 0.626808 0.486634 O\n0.373371 0.628303 0.993414 O\n0.875526 0.122929 0.489591 O\n0.881316 0.123320 0.998264 O\n0.869698 0.621406 0.487367 O\n0.869941 0.622525 0.990157 O\n0.387624 0.389831 0.017286 O\n0.385333 0.385566 0.502746 O\n0.393748 0.885776 0.017118 O\n0.377970 0.883064 0.507429 O\n0.884053 0.388868 0.015670 O\n0.883897 0.381956 0.503636 O\n0.895611 0.885847 0.018542 O\n0.886293 0.881953 0.502191 O\n0.097187 0.103797 0.143924 O\n0.096282 0.088509 0.643514 O\n0.082853 0.604857 0.141687 O\n0.077479 0.594097 0.641918 O\n0.592926 0.107080 0.139918 O\n0.583819 0.094758 0.639778 O\n0.586236 0.604683 0.140856 O\n0.582264 0.594917 0.646240 O\n0.436203 0.404567 0.355306 O\n0.448685 0.403927 0.863894 O\n0.436151 0.898469 0.355045 O\n0.450352 0.898930 0.860807 O\n0.932064 0.403165 0.352153 O\n0.946533 0.404556 0.866010 O\n0.945105 0.896730 0.354945 O\n0.950953 0.898582 0.861376 O\n0.341988 0.288996 0.140144 O\n0.337178 0.293549 0.644568 O\n0.335499 0.782053 0.138920 O\n0.325498 0.792773 0.641162 O\n0.844231 0.293605 0.142204 O\n0.837924 0.304795 0.648604 O\n0.840706 0.777972 0.137386 O\n0.829394 0.797616 0.640023 O\n0.185679 0.196185 0.353148 O\n0.194073 0.207591 0.864892 O\n0.194180 0.704321 0.353658 O\n0.205135 0.715345 0.863184 O\n0.687993 0.198383 0.352652 O\n0.688110 0.212171 0.861382 O\n0.693241 0.696258 0.353811 O\n0.706969 0.710936 0.865238 O\n0.422374 0.056907 0.238721 O\n0.423260 0.062865 0.744823 O\n0.424227 0.573032 0.247769 O\n0.431080 0.574853 0.760752 O\n0.923249 0.057576 0.238353 O\n0.933535 0.065031 0.751466 O\n0.924456 0.571232 0.248898 O\n0.933075 0.577043 0.762654 O\n0.171726 0.433193 0.239594 O\n0.182679 0.439315 0.753729 O\n0.169940 0.924878 0.246521 O\n0.181543 0.932590 0.761030 O\n0.671686 0.431342 0.237872 O\n0.678624 0.435598 0.761415 O\n0.676069 0.924906 0.238441 O\n0.684082 0.941035 0.753254 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.528937617529501,
"density_atomic": 0.07593772940673711,
"volume": 1896.2905676137384,
"volume_molar": 7.9303671666876605,
"formula_full": "Sr16 Ca16 Fe12 Co20 O80",
"formula_reduced": "Sr4Ca4Fe3(CoO4)5",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1018.62306138,
"energy_per_atom": -7.073771259583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.83106138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 126.0028474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.582000Z",
"spacegroup": 1
},
{
"id": "mp-744482",
"created_at": "2022-09-04T14:42:53.705004Z",
"structure_string": "Mo16 H64 O80\n1.0\n14.184740 0.000000 0.000000\n0.000000 10.643841 0.000000\n0.000000 0.131598 11.226388\nMo H O\n16 64 80\ndirect\n0.260336 0.361124 0.397413 Mo\n0.239664 0.861124 0.897413 Mo\n0.739664 0.638876 0.602587 Mo\n0.760336 0.138876 0.102587 Mo\n0.254088 0.120415 0.135856 Mo\n0.245912 0.620415 0.635856 Mo\n0.745912 0.879585 0.864144 Mo\n0.754088 0.379585 0.364144 Mo\n0.224210 0.408366 0.129515 Mo\n0.275790 0.908366 0.629515 Mo\n0.775790 0.591634 0.870485 Mo\n0.724210 0.091634 0.370485 Mo\n0.269065 0.350071 0.860364 Mo\n0.230935 0.850071 0.360364 Mo\n0.730935 0.649929 0.139636 Mo\n0.769065 0.149929 0.639636 Mo\n0.441100 0.507067 0.386945 H\n0.058900 0.007067 0.886945 H\n0.558900 0.492933 0.613055 H\n0.941100 0.992933 0.113055 H\n0.444465 0.393549 0.483710 H\n0.055535 0.893549 0.983710 H\n0.555535 0.606451 0.516290 H\n0.944465 0.106451 0.016290 H\n0.416476 0.135654 0.222776 H\n0.083524 0.635654 0.722776 H\n0.583524 0.864346 0.777224 H\n0.916476 0.364346 0.277224 H\n0.467700 0.967435 0.132354 H\n0.032300 0.467435 0.632354 H\n0.532300 0.032565 0.867646 H\n0.967700 0.532565 0.367646 H\n0.039000 0.467088 0.136296 H\n0.461000 0.967088 0.636296 H\n0.961000 0.532912 0.863704 H\n0.539000 0.032912 0.363704 H\n0.090982 0.570865 0.221464 H\n0.409018 0.070865 0.721464 H\n0.909018 0.429135 0.778536 H\n0.590982 0.929135 0.278536 H\n0.447441 0.384058 0.969139 H\n0.052559 0.884058 0.469139 H\n0.552559 0.615942 0.030861 H\n0.947441 0.115942 0.530861 H\n0.446235 0.502672 0.882008 H\n0.053765 0.002672 0.382008 H\n0.553765 0.497328 0.117992 H\n0.946235 0.997328 0.617992 H\n0.049063 0.209736 0.386638 H\n0.450937 0.709736 0.886638 H\n0.950937 0.790264 0.613362 H\n0.549063 0.290264 0.113362 H\n0.962153 0.153306 0.313454 H\n0.537847 0.653306 0.813454 H\n0.037847 0.846694 0.686546 H\n0.462153 0.346694 0.186546 H\n0.965350 0.147152 0.801782 H\n0.534650 0.647152 0.301782 H\n0.034650 0.852848 0.198218 H\n0.465350 0.352848 0.698218 H\n0.054005 0.208047 0.860106 H\n0.445995 0.708047 0.360106 H\n0.945995 0.791953 0.139894 H\n0.554005 0.291953 0.639894 H\n0.021939 0.282972 0.113454 H\n0.478061 0.782972 0.613454 H\n0.978061 0.717028 0.886546 H\n0.521939 0.217028 0.386546 H\n0.927794 0.338276 0.055981 H\n0.572206 0.838276 0.555981 H\n0.072206 0.661724 0.944019 H\n0.427794 0.161724 0.444019 H\n0.045577 0.605002 0.440249 H\n0.454423 0.105002 0.940249 H\n0.954423 0.394998 0.559751 H\n0.545577 0.894998 0.059751 H\n0.933353 0.742530 0.374902 H\n0.566647 0.242530 0.874902 H\n0.066647 0.257470 0.625098 H\n0.433353 0.757470 0.125098 H\n0.255819 0.514264 0.511450 O\n0.244181 0.014264 0.011450 O\n0.744181 0.485736 0.488550 O\n0.755819 0.985736 0.988550 O\n0.296520 0.275161 0.245705 O\n0.203480 0.775161 0.745705 O\n0.703480 0.724839 0.754295 O\n0.796520 0.224839 0.254295 O\n0.305207 0.246896 0.492572 O\n0.194793 0.746896 0.992572 O\n0.694793 0.753104 0.507428 O\n0.805207 0.253104 0.007428 O\n0.261021 0.498460 0.261809 O\n0.238979 0.998460 0.761809 O\n0.738979 0.501540 0.738191 O\n0.761021 0.001540 0.238191 O\n0.219748 0.013169 0.254422 O\n0.280252 0.513169 0.754422 O\n0.780252 0.986831 0.745578 O\n0.719748 0.486831 0.245578 O\n0.298160 0.270472 0.012502 O\n0.201840 0.770472 0.512502 O\n0.701840 0.729528 0.987498 O\n0.798160 0.229528 0.487498 O\n0.181893 0.750144 0.257731 O\n0.318107 0.250144 0.757731 O\n0.818107 0.249856 0.742269 O\n0.681893 0.749856 0.242269 O\n0.246557 0.494671 0.995080 O\n0.253443 0.994671 0.495080 O\n0.753443 0.505329 0.004920 O\n0.746557 0.005329 0.504920 O\n0.138443 0.333881 0.393249 O\n0.361557 0.833881 0.893249 O\n0.861557 0.666119 0.606751 O\n0.638443 0.166119 0.106751 O\n0.150166 0.233632 0.130232 O\n0.349834 0.733632 0.630232 O\n0.849834 0.766368 0.869768 O\n0.650166 0.266368 0.369768 O\n0.408176 0.670435 0.117764 O\n0.091824 0.170435 0.617764 O\n0.591824 0.329565 0.882236 O\n0.908176 0.829565 0.382236 O\n0.147377 0.323579 0.850009 O\n0.352623 0.823579 0.350009 O\n0.852623 0.676421 0.149991 O\n0.647377 0.176421 0.649991 O\n0.417641 0.419806 0.405649 O\n0.082359 0.919806 0.905649 O\n0.582359 0.580194 0.594351 O\n0.917641 0.080194 0.094351 O\n0.390297 0.093116 0.152062 O\n0.109703 0.593116 0.652062 O\n0.609703 0.906884 0.847938 O\n0.890297 0.406884 0.347938 O\n0.097629 0.519481 0.148274 O\n0.402371 0.019481 0.648274 O\n0.902371 0.480519 0.851726 O\n0.597629 0.980519 0.351726 O\n0.424176 0.413122 0.889869 O\n0.075824 0.913122 0.389869 O\n0.575824 0.586878 0.110131 O\n0.924176 0.086878 0.610131 O\n0.002845 0.139843 0.382466 O\n0.497155 0.639843 0.882466 O\n0.997155 0.860157 0.617534 O\n0.502845 0.360157 0.117534 O\n0.004382 0.143784 0.874093 O\n0.495618 0.643784 0.374093 O\n0.995618 0.856216 0.125907 O\n0.504382 0.356216 0.625907 O\n0.973631 0.349588 0.120461 O\n0.526369 0.849588 0.620461 O\n0.026369 0.650412 0.879539 O\n0.473631 0.150412 0.379539 O\n0.010674 0.605842 0.364971 O\n0.489326 0.105842 0.864971 O\n0.989326 0.394158 0.635029 O\n0.510674 0.894158 0.135029 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 2.821021514811585,
"density_atomic": 0.09439743128226634,
"volume": 1694.9613758193213,
"volume_molar": 6.3795599924670086,
"formula_full": "Mo16 H64 O80",
"formula_reduced": "MoH4O5",
"formula_anonymous": "AB4C5",
"energy": -1009.78225573,
"energy_per_atom": -6.3111390983125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.59025573,
"band_gap": 0.963,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9920458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.135000Z",
"spacegroup": 14
},
{
"id": "mp-1259020",
"created_at": "2022-09-04T14:42:50.738884Z",
"structure_string": "Na17 Zr12 Si11 P7 O72\n1.0\n7.950864 0.052190 4.968103\n2.750639 7.558365 5.012235\n0.006242 0.167927 28.520169\nNa Zr Si P O\n17 12 11 7 72\ndirect\n0.282292 0.449676 0.228889 Na\n0.748509 0.123409 0.132030 Na\n0.248869 0.890980 0.201051 Na\n0.680211 0.249743 0.303287 Na\n0.813889 0.589920 0.084744 Na\n0.746626 0.109226 0.459487 Na\n0.313603 0.450393 0.556664 Na\n0.250962 0.891698 0.534400 Na\n0.670559 0.244438 0.640597 Na\n0.825087 0.581333 0.417155 Na\n0.190431 0.832322 0.347108 Na\n0.750118 0.119435 0.795250 Na\n0.299434 0.448315 0.892854 Na\n0.249930 0.901250 0.875213 Na\n0.830442 0.160375 0.986938 Na\n0.780789 0.571480 0.757236 Na\n0.169318 0.837671 0.681820 Na\n0.148861 0.145088 0.045010 Zr\n0.353004 0.364726 0.115599 Zr\n0.143959 0.150693 0.379589 Zr\n0.349178 0.363329 0.450483 Zr\n0.641212 0.657872 0.216905 Zr\n0.147846 0.147957 0.711817 Zr\n0.853318 0.848693 0.281335 Zr\n0.354423 0.365660 0.781446 Zr\n0.645273 0.653920 0.549635 Zr\n0.855634 0.847153 0.615356 Zr\n0.645455 0.647604 0.885844 Zr\n0.850465 0.852081 0.947493 Zr\n0.036278 0.753438 0.156600 Si\n0.456712 0.032399 0.248413 Si\n0.746060 0.460499 0.014437 Si\n0.246588 0.547158 0.318886 Si\n0.039003 0.753862 0.490193 Si\n0.458057 0.026429 0.582617 Si\n0.745977 0.460310 0.347521 Si\n0.251971 0.544363 0.650470 Si\n0.039460 0.750768 0.824140 Si\n0.458837 0.030774 0.914528 Si\n0.753155 0.455171 0.678894 Si\n0.543842 0.976274 0.080661 P\n0.961421 0.257308 0.174282 P\n0.539205 0.972980 0.414324 P\n0.960177 0.251794 0.510001 P\n0.242257 0.546362 0.986119 P\n0.537322 0.966292 0.750128 P\n0.959768 0.253100 0.842577 P\n0.148975 0.244015 0.161869 O\n0.287007 0.497276 0.038799 O\n0.068185 0.932173 0.100640 O\n0.550187 0.127225 0.085940 O\n0.190741 0.568801 0.145979 O\n0.045525 0.753891 0.212987 O\n0.300733 0.065162 0.309551 O\n0.424136 0.214234 0.191431 O\n0.575920 0.431009 0.075501 O\n0.203485 0.381339 0.331685 O\n0.074898 0.735956 0.310596 O\n0.360094 0.027200 0.078980 O\n0.654886 0.984300 0.246510 O\n0.148715 0.237209 0.497224 O\n0.917044 0.274045 0.024035 O\n0.785150 0.628583 0.001791 O\n0.422368 0.562781 0.257443 O\n0.280385 0.513648 0.375292 O\n0.571279 0.800863 0.134882 O\n0.073765 0.920675 0.428381 O\n0.701000 0.940218 0.023951 O\n0.538654 0.130241 0.418428 O\n0.192328 0.564391 0.483092 O\n0.048372 0.772683 0.542627 O\n0.959054 0.255468 0.120657 O\n0.813098 0.432624 0.184958 O\n0.445675 0.870144 0.245122 O\n0.298373 0.054675 0.644024 O\n0.918898 0.097132 0.231354 O\n0.430002 0.208206 0.525303 O\n0.710571 0.497379 0.290730 O\n0.574457 0.428531 0.408110 O\n0.211750 0.376296 0.663271 O\n0.082293 0.733795 0.642045 O\n0.838474 0.762982 0.170791 O\n0.352430 0.011424 0.417843 O\n0.651829 0.977853 0.583862 O\n0.144379 0.251855 0.827789 O\n0.916715 0.276272 0.358361 O\n0.782913 0.628362 0.336659 O\n0.427203 0.559486 0.588380 O\n0.292206 0.511016 0.705464 O\n0.585311 0.796541 0.465810 O\n0.064799 0.923414 0.764010 O\n0.685863 0.951418 0.354594 O\n0.537472 0.125377 0.752978 O\n0.199262 0.567286 0.813885 O\n0.046290 0.764445 0.878236 O\n0.960435 0.236426 0.458410 O\n0.817378 0.434375 0.515474 O\n0.450201 0.866465 0.576926 O\n0.303004 0.074922 0.973686 O\n0.909465 0.101258 0.569458 O\n0.431481 0.210530 0.856627 O\n0.713624 0.489381 0.623515 O\n0.582448 0.427409 0.740430 O\n0.202306 0.392921 0.994808 O\n0.074899 0.719244 0.981511 O\n0.840397 0.760755 0.506183 O\n0.353249 0.009162 0.750577 O\n0.656135 0.984091 0.913753 O\n0.921764 0.270631 0.690536 O\n0.794400 0.621485 0.667069 O\n0.400665 0.575704 0.926301 O\n0.573329 0.792483 0.803639 O\n0.690271 0.935351 0.692240 O\n0.956953 0.237678 0.791600 O\n0.806625 0.428162 0.851657 O\n0.458816 0.867248 0.909180 O\n0.928609 0.091864 0.901397 O\n0.711174 0.484673 0.959480 O\n0.844738 0.745365 0.841568 O\n",
"nsites": 119,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.080360793183543,
"density_atomic": 0.06978611058711534,
"volume": 1705.2103778079168,
"volume_molar": 8.629425983673995,
"formula_full": "Na17 Zr12 Si11 P7 O72",
"formula_reduced": "Na17Zr12Si11P7O72",
"formula_anonymous": "A7B11C12D17E72",
"energy": -953.02900322,
"energy_per_atom": -8.008647085882354,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.56500322,
"band_gap": 4.4375,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.167000Z",
"spacegroup": 1
},
{
"id": "mp-605808",
"created_at": "2022-09-04T14:43:01.736344Z",
"structure_string": "Ag8 H64 C32 S24 O24 F24\n1.0\n21.952532 0.000000 0.000000\n0.000000 9.243234 0.000000\n0.000000 0.035036 11.193354\nAg H C S O F\n8 64 32 24 24 24\ndirect\n0.754912 0.757536 0.247902 Ag\n0.253693 0.738340 0.162320 Ag\n0.254912 0.242464 0.252098 Ag\n0.245088 0.242464 0.752098 Ag\n0.753693 0.261660 0.337680 Ag\n0.745088 0.757536 0.747902 Ag\n0.246307 0.738340 0.662320 Ag\n0.746307 0.261660 0.837680 Ag\n0.260236 0.959874 0.437645 H\n0.389970 0.072544 0.781215 H\n0.576389 0.663261 0.528547 H\n0.108578 0.884054 0.234995 H\n0.391643 0.402243 0.332552 H\n0.321152 0.530238 0.457518 H\n0.376224 0.022217 0.627848 H\n0.391422 0.884054 0.734995 H\n0.094507 0.702138 0.550688 H\n0.892957 0.427785 0.864555 H\n0.107043 0.572215 0.135445 H\n0.111463 0.889999 0.573398 H\n0.589544 0.785782 0.650280 H\n0.923611 0.663261 0.028547 H\n0.594507 0.297862 0.949312 H\n0.905493 0.297862 0.449312 H\n0.878068 0.486462 0.713082 H\n0.245053 0.462329 0.470358 H\n0.678848 0.469762 0.542482 H\n0.110030 0.072544 0.281215 H\n0.815863 0.974253 0.544465 H\n0.239764 0.959874 0.937645 H\n0.076389 0.336739 0.971453 H\n0.611463 0.110001 0.926602 H\n0.254947 0.462329 0.970358 H\n0.121932 0.513538 0.286918 H\n0.739764 0.040126 0.562355 H\n0.608578 0.115946 0.265005 H\n0.410456 0.214218 0.349720 H\n0.423611 0.336739 0.471453 H\n0.184137 0.025747 0.455535 H\n0.910456 0.785782 0.150280 H\n0.106279 0.381420 0.175485 H\n0.745053 0.537671 0.029642 H\n0.607043 0.427785 0.364555 H\n0.621932 0.486462 0.213082 H\n0.089544 0.214218 0.849720 H\n0.178848 0.530238 0.957518 H\n0.610030 0.927456 0.218785 H\n0.083056 0.829154 0.430726 H\n0.606279 0.618580 0.324515 H\n0.893721 0.618580 0.824515 H\n0.754947 0.537671 0.529642 H\n0.876224 0.977783 0.872152 H\n0.891422 0.115946 0.765005 H\n0.405493 0.702138 0.050688 H\n0.760236 0.040126 0.062355 H\n0.891643 0.597757 0.167448 H\n0.916944 0.170846 0.569274 H\n0.392957 0.572215 0.635445 H\n0.123776 0.022217 0.127848 H\n0.583056 0.170846 0.069274 H\n0.608357 0.597757 0.667448 H\n0.378068 0.513538 0.786918 H\n0.821152 0.469762 0.042482 H\n0.684137 0.974253 0.044465 H\n0.393721 0.381420 0.675485 H\n0.416944 0.829154 0.930726 H\n0.388537 0.889999 0.073398 H\n0.888537 0.110001 0.426602 H\n0.623776 0.977783 0.372152 H\n0.889970 0.927456 0.718785 H\n0.315863 0.025747 0.955535 H\n0.108357 0.402243 0.832552 H\n0.611162 0.198279 0.991669 C\n0.129451 0.990483 0.221752 C\n0.051834 0.277641 0.528653 C\n0.870549 0.009517 0.778248 C\n0.707478 0.553440 0.501545 C\n0.370549 0.990483 0.721752 C\n0.388838 0.801721 0.008331 C\n0.888838 0.198279 0.491669 C\n0.448166 0.277641 0.028653 C\n0.111162 0.801721 0.508331 C\n0.954885 0.219524 0.132177 C\n0.626971 0.512666 0.308066 C\n0.873029 0.512666 0.808066 C\n0.126971 0.487334 0.191934 C\n0.551834 0.722359 0.971347 C\n0.894028 0.688559 0.104449 C\n0.292522 0.446560 0.498455 C\n0.454885 0.780476 0.367823 C\n0.605972 0.688559 0.604449 C\n0.212427 0.943843 0.411767 C\n0.792522 0.553440 0.001545 C\n0.207478 0.446560 0.998455 C\n0.105972 0.311441 0.895551 C\n0.948166 0.722359 0.471347 C\n0.712427 0.056157 0.088233 C\n0.394028 0.311441 0.395551 C\n0.787573 0.056157 0.588233 C\n0.045115 0.780476 0.867823 C\n0.373029 0.487334 0.691934 C\n0.629451 0.009517 0.278248 C\n0.545115 0.219524 0.632177 C\n0.287573 0.943843 0.911767 C\n0.817840 0.729984 0.051688 S\n0.792143 0.523075 0.840056 S\n0.317840 0.270016 0.448312 S\n0.789354 0.021915 0.749216 S\n0.210646 0.978085 0.250784 S\n0.188483 0.765480 0.460517 S\n0.635985 0.696016 0.965939 S\n0.289354 0.978085 0.750784 S\n0.135985 0.303984 0.534061 S\n0.364015 0.303984 0.034061 S\n0.707857 0.523075 0.340056 S\n0.688483 0.234520 0.039483 S\n0.682160 0.729984 0.551688 S\n0.864015 0.696016 0.465939 S\n0.629251 0.192126 0.621367 S\n0.811517 0.234520 0.539483 S\n0.292143 0.476925 0.659944 S\n0.207857 0.476925 0.159944 S\n0.311517 0.765480 0.960517 S\n0.710646 0.021915 0.249216 S\n0.129251 0.807874 0.878633 S\n0.182160 0.270016 0.948312 S\n0.870749 0.192126 0.121367 S\n0.370749 0.807874 0.378633 S\n0.637711 0.041135 0.655091 O\n0.137711 0.958865 0.844909 O\n0.653642 0.297791 0.706856 O\n0.362289 0.958865 0.344909 O\n0.857801 0.227310 0.996682 O\n0.356244 0.451357 0.076578 O\n0.846033 0.721331 0.589921 O\n0.642199 0.227310 0.496682 O\n0.862289 0.041135 0.155091 O\n0.656335 0.809509 0.882555 O\n0.346358 0.702209 0.293144 O\n0.156335 0.190491 0.617445 O\n0.346033 0.278669 0.910079 O\n0.343665 0.190491 0.117445 O\n0.846358 0.297791 0.206856 O\n0.653967 0.721331 0.089921 O\n0.143756 0.451357 0.576578 O\n0.643756 0.548643 0.923422 O\n0.142199 0.772690 0.003318 O\n0.856244 0.548643 0.423422 O\n0.843665 0.809509 0.382555 O\n0.357801 0.772690 0.503318 O\n0.153642 0.702209 0.793144 O\n0.153967 0.278669 0.410079 O\n0.974477 0.698499 0.363137 F\n0.484813 0.868492 0.445221 F\n0.524107 0.190856 0.743687 F\n0.470115 0.641196 0.395528 F\n0.515187 0.131508 0.554779 F\n0.015187 0.868492 0.945221 F\n0.538030 0.859874 0.005026 F\n0.038030 0.140126 0.494974 F\n0.024107 0.809144 0.756313 F\n0.025523 0.301501 0.636863 F\n0.474477 0.301501 0.136863 F\n0.975893 0.190856 0.243687 F\n0.526458 0.630154 0.051661 F\n0.529885 0.358804 0.604472 F\n0.026458 0.369846 0.448339 F\n0.473542 0.369846 0.948339 F\n0.461970 0.140126 0.994974 F\n0.525523 0.698499 0.863137 F\n0.029885 0.641196 0.895528 F\n0.973542 0.630154 0.551661 F\n0.475893 0.809144 0.256313 F\n0.984813 0.131508 0.054779 F\n0.961970 0.859874 0.505026 F\n0.970115 0.358804 0.104472 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S",
"density": 2.135782194472062,
"density_atomic": 0.07748967908095677,
"volume": 2271.270214142006,
"volume_molar": 7.7715391667946045,
"formula_full": "Ag8 H64 C32 S24 O24 F24",
"formula_reduced": "AgH8C4S3(OF)3",
"formula_anonymous": "AB3C3D3E4F8",
"energy": -930.98631725,
"energy_per_atom": -5.289694984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.41031725,
"band_gap": 3.4096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.361000Z",
"spacegroup": 14
},
{
"id": "mp-1099745",
"created_at": "2022-09-04T14:45:36.608264Z",
"structure_string": "Sr4 Ca28 Fe8 Co24 O80\n1.0\n-0.036398 0.007071 10.660556\n11.161460 0.007159 -0.037604\n-5.552895 15.220941 -5.302001\nSr Ca Fe Co O\n4 28 8 24 80\ndirect\n0.302812 0.561227 0.607308 Sr\n0.054714 0.297241 0.609537 Sr\n0.555711 0.293589 0.610401 Sr\n0.450524 0.200828 0.890809 Sr\n0.304417 0.069404 0.108588 Ca\n0.301961 0.065781 0.605071 Ca\n0.306375 0.567903 0.111609 Ca\n0.805665 0.064451 0.108546 Ca\n0.801794 0.065557 0.606412 Ca\n0.808683 0.565890 0.110577 Ca\n0.809109 0.567086 0.606004 Ca\n0.189174 0.433190 0.387696 Ca\n0.197038 0.434558 0.896918 Ca\n0.193019 0.930628 0.389322 Ca\n0.195894 0.936898 0.894715 Ca\n0.701656 0.434544 0.389987 Ca\n0.701658 0.431443 0.897762 Ca\n0.696422 0.930033 0.388762 Ca\n0.696921 0.937114 0.894914 Ca\n0.056195 0.293537 0.108717 Ca\n0.052075 0.793545 0.108821 Ca\n0.054454 0.787145 0.604616 Ca\n0.558266 0.291939 0.110130 Ca\n0.556149 0.792418 0.111300 Ca\n0.555566 0.793835 0.608092 Ca\n0.443033 0.207640 0.388151 Ca\n0.448140 0.705647 0.388706 Ca\n0.446481 0.714468 0.896079 Ca\n0.941709 0.208462 0.389297 Ca\n0.950029 0.209522 0.894720 Ca\n0.947137 0.703628 0.389515 Ca\n0.945113 0.714997 0.895366 Ca\n0.103836 0.088520 0.749850 Fe\n0.105278 0.597633 0.752974 Fe\n0.611733 0.597050 0.754108 Fe\n0.359329 0.412559 0.755346 Fe\n0.354663 0.909224 0.248779 Fe\n0.356131 0.907011 0.748158 Fe\n0.857465 0.410676 0.753344 Fe\n0.854777 0.908074 0.750757 Fe\n0.005732 0.001292 0.000997 Co\n0.003818 0.997886 0.498063 Co\n0.006869 0.500805 0.001288 Co\n0.001560 0.498163 0.494145 Co\n0.507162 0.000024 0.003350 Co\n0.502384 0.993659 0.492880 Co\n0.507995 0.500572 0.001778 Co\n0.504772 0.499109 0.495926 Co\n0.257021 0.251933 0.002270 Co\n0.247927 0.245462 0.491667 Co\n0.256516 0.752108 0.003031 Co\n0.254742 0.748447 0.497763 Co\n0.759491 0.250134 0.004129 Co\n0.752765 0.247598 0.495837 Co\n0.755868 0.750545 0.001177 Co\n0.758006 0.749489 0.499907 Co\n0.104316 0.092606 0.247860 Co\n0.109570 0.594528 0.249547 Co\n0.608942 0.094236 0.249896 Co\n0.610795 0.091931 0.749613 Co\n0.608907 0.593788 0.249669 Co\n0.357763 0.406664 0.249510 Co\n0.857964 0.406160 0.249556 Co\n0.857235 0.905019 0.249849 Co\n0.124670 0.121136 0.483670 O\n0.123617 0.121799 0.988511 O\n0.117755 0.615237 0.480086 O\n0.126994 0.628112 0.989484 O\n0.616533 0.113346 0.485288 O\n0.630129 0.119203 0.993563 O\n0.628252 0.626155 0.486829 O\n0.623479 0.617432 0.992031 O\n0.139470 0.385153 0.015862 O\n0.126168 0.376226 0.504006 O\n0.137271 0.884662 0.017715 O\n0.134190 0.880090 0.508724 O\n0.642464 0.381734 0.019174 O\n0.628315 0.382804 0.505252 O\n0.633350 0.877728 0.014738 O\n0.637190 0.881631 0.514370 O\n0.367990 0.109677 0.480466 O\n0.374969 0.116453 0.993887 O\n0.379318 0.612425 0.485519 O\n0.371971 0.616736 0.985009 O\n0.870256 0.112020 0.484470 O\n0.874431 0.116915 0.986773 O\n0.874371 0.615054 0.482222 O\n0.874630 0.617030 0.989073 O\n0.390535 0.389809 0.014545 O\n0.376704 0.370907 0.503394 O\n0.383228 0.879163 0.014774 O\n0.389818 0.883857 0.507817 O\n0.887297 0.381492 0.013863 O\n0.880833 0.387875 0.510167 O\n0.887461 0.885533 0.016618 O\n0.881807 0.876007 0.509921 O\n0.085943 0.103547 0.141578 O\n0.087605 0.093719 0.638655 O\n0.086656 0.604080 0.141838 O\n0.079357 0.598628 0.638077 O\n0.587923 0.102645 0.143014 O\n0.591961 0.094971 0.642232 O\n0.586920 0.603859 0.142218 O\n0.588760 0.600160 0.640360 O\n0.445993 0.397784 0.356962 O\n0.456709 0.401909 0.863814 O\n0.450331 0.890893 0.356534 O\n0.448223 0.901124 0.860004 O\n0.940237 0.401206 0.359989 O\n0.952109 0.396659 0.861530 O\n0.943411 0.895700 0.357187 O\n0.950645 0.898554 0.860797 O\n0.337085 0.291285 0.142172 O\n0.331127 0.291369 0.642865 O\n0.338936 0.784981 0.140090 O\n0.336773 0.790821 0.636649 O\n0.841369 0.287919 0.144114 O\n0.828138 0.288046 0.641749 O\n0.836038 0.788585 0.142669 O\n0.840676 0.786877 0.640297 O\n0.192039 0.210525 0.354497 O\n0.192994 0.212500 0.859617 O\n0.197533 0.709648 0.357083 O\n0.197859 0.720034 0.861062 O\n0.694670 0.210486 0.356994 O\n0.693739 0.207385 0.857676 O\n0.695529 0.710055 0.357256 O\n0.703389 0.719090 0.862879 O\n0.423854 0.069031 0.249177 O\n0.422972 0.062997 0.742023 O\n0.426098 0.568018 0.249830 O\n0.432053 0.573636 0.757869 O\n0.923642 0.067549 0.249751 O\n0.921118 0.069831 0.749874 O\n0.927263 0.566875 0.249705 O\n0.922879 0.572203 0.751675 O\n0.175188 0.432546 0.249121 O\n0.180439 0.442054 0.759547 O\n0.173171 0.931002 0.249300 O\n0.173559 0.928495 0.750290 O\n0.675915 0.432124 0.248860 O\n0.680221 0.438866 0.759910 O\n0.674754 0.932464 0.250141 O\n0.673506 0.926808 0.751176 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.228295341812704,
"density_atomic": 0.0794735323070775,
"volume": 1811.9239930546803,
"volume_molar": 7.577542592080935,
"formula_full": "Sr4 Ca28 Fe8 Co24 O80",
"formula_reduced": "SrCa7Fe2(Co3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1015.59237154,
"energy_per_atom": -7.052724802361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.27237154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.9980497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.281000Z",
"spacegroup": 1
},
{
"id": "mp-1076205",
"created_at": "2022-09-04T14:41:11.336626Z",
"structure_string": "K16 Na16 Mo12 W20 O80\n1.0\n-0.015014 0.013764 11.623282\n11.766454 0.002487 -0.015118\n-5.871998 15.506043 -5.785399\nK Na Mo W O\n16 16 12 20 80\ndirect\n0.304542 0.067430 0.107755 K\n0.301622 0.559606 0.105789 K\n0.804519 0.060638 0.109489 K\n0.802359 0.558992 0.106542 K\n0.205466 0.933588 0.392814 K\n0.191026 0.930167 0.882554 K\n0.699807 0.435696 0.396423 K\n0.691527 0.428268 0.884563 K\n0.696149 0.935026 0.391872 K\n0.058053 0.293175 0.108981 K\n0.050621 0.791643 0.103768 K\n0.552102 0.293162 0.107547 K\n0.552218 0.794527 0.102535 K\n0.450664 0.712953 0.395865 K\n0.441073 0.706060 0.882897 K\n0.940015 0.701582 0.884481 K\n0.304556 0.070088 0.603823 Na\n0.304877 0.564289 0.601105 Na\n0.795175 0.071638 0.605131 Na\n0.795410 0.569795 0.604698 Na\n0.211426 0.441419 0.408126 Na\n0.198245 0.435376 0.898330 Na\n0.695637 0.934456 0.897941 Na\n0.052583 0.284294 0.606061 Na\n0.048926 0.785648 0.602708 Na\n0.553080 0.284581 0.602249 Na\n0.546789 0.786421 0.604187 Na\n0.458762 0.215294 0.408978 Na\n0.450021 0.210789 0.898650 Na\n0.949764 0.217292 0.404990 Na\n0.946661 0.212276 0.897236 Na\n0.948882 0.716783 0.402923 Na\n0.004300 0.997267 0.996672 Mo\n0.000780 0.494963 0.994511 Mo\n0.502324 0.997890 0.993296 Mo\n0.513914 0.006542 0.506249 Mo\n0.502748 0.494569 0.993899 Mo\n0.515854 0.500281 0.507820 Mo\n0.252518 0.249219 0.995329 Mo\n0.251708 0.743934 0.992197 Mo\n0.265731 0.749350 0.503916 Mo\n0.754491 0.242589 0.992847 Mo\n0.768573 0.251974 0.505987 Mo\n0.751161 0.746816 0.993641 Mo\n0.016571 0.003279 0.503573 W\n0.016139 0.501740 0.502606 W\n0.266516 0.254882 0.506207 W\n0.765538 0.754114 0.507368 W\n0.100876 0.109744 0.260519 W\n0.086985 0.097451 0.745534 W\n0.096128 0.592245 0.255332 W\n0.087866 0.581305 0.739470 W\n0.598270 0.100721 0.256159 W\n0.585489 0.088972 0.746845 W\n0.600262 0.594209 0.250280 W\n0.589573 0.588649 0.742585 W\n0.347479 0.403905 0.259810 W\n0.339119 0.400124 0.748471 W\n0.348260 0.912001 0.248031 W\n0.337770 0.908490 0.739874 W\n0.856705 0.403759 0.253463 W\n0.843367 0.398511 0.744106 W\n0.854131 0.908074 0.251835 W\n0.834381 0.912932 0.749039 W\n0.129512 0.123269 0.490509 O\n0.121739 0.120883 0.984676 O\n0.125519 0.612919 0.490402 O\n0.122638 0.613138 0.982690 O\n0.631025 0.122509 0.495280 O\n0.621367 0.116548 0.980561 O\n0.643229 0.632418 0.498220 O\n0.617064 0.611861 0.984302 O\n0.130406 0.376170 0.002402 O\n0.148540 0.386902 0.520825 O\n0.133493 0.875638 0.004907 O\n0.132308 0.886152 0.513711 O\n0.630821 0.371663 0.004230 O\n0.648204 0.389426 0.523003 O\n0.628698 0.883012 0.003080 O\n0.650442 0.885532 0.522635 O\n0.382179 0.124236 0.490252 O\n0.371435 0.119239 0.981255 O\n0.384694 0.611219 0.491850 O\n0.367171 0.611486 0.980939 O\n0.892749 0.110687 0.493451 O\n0.872904 0.115680 0.981866 O\n0.885751 0.623859 0.494758 O\n0.874451 0.609844 0.984684 O\n0.378780 0.375753 0.000771 O\n0.400238 0.386386 0.523747 O\n0.378711 0.876844 0.002699 O\n0.401165 0.895729 0.527877 O\n0.884487 0.373898 0.006416 O\n0.907905 0.392322 0.517228 O\n0.883464 0.884140 0.004061 O\n0.889629 0.876993 0.513763 O\n0.075201 0.085827 0.139543 O\n0.092976 0.097985 0.634359 O\n0.068620 0.585147 0.140491 O\n0.090110 0.606227 0.635708 O\n0.568977 0.085653 0.136650 O\n0.590039 0.110866 0.643573 O\n0.571241 0.590734 0.135677 O\n0.600458 0.612824 0.640333 O\n0.447638 0.390841 0.367229 O\n0.436839 0.389836 0.856399 O\n0.447356 0.914342 0.363396 O\n0.440624 0.912965 0.853581 O\n0.959050 0.406138 0.370242 O\n0.934034 0.394623 0.855854 O\n0.948300 0.904356 0.368617 O\n0.936775 0.905313 0.856346 O\n0.324450 0.310883 0.138383 O\n0.341493 0.280889 0.640303 O\n0.325919 0.796932 0.137521 O\n0.339289 0.775875 0.641358 O\n0.827667 0.295468 0.139178 O\n0.861296 0.280033 0.641623 O\n0.828694 0.797670 0.139674 O\n0.843106 0.797048 0.638876 O\n0.203018 0.228118 0.368743 O\n0.180781 0.211747 0.856003 O\n0.207616 0.704429 0.364593 O\n0.183833 0.694108 0.853349 O\n0.716957 0.206119 0.365724 O\n0.703340 0.195428 0.855716 O\n0.702413 0.699638 0.370802 O\n0.679751 0.707373 0.853906 O\n0.445865 0.078688 0.273934 O\n0.417861 0.071000 0.749729 O\n0.442753 0.545106 0.251000 O\n0.419253 0.539365 0.729338 O\n0.949765 0.074176 0.277758 O\n0.919476 0.059043 0.740407 O\n0.941238 0.570065 0.272979 O\n0.917357 0.543519 0.727704 O\n0.193325 0.449412 0.274231 O\n0.171224 0.430330 0.746464 O\n0.187630 0.956645 0.247027 O\n0.165893 0.940061 0.726798 O\n0.699456 0.454067 0.256588 O\n0.673681 0.434379 0.730383 O\n0.693772 0.954717 0.248337 O\n0.666791 0.934181 0.748037 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Mo",
"W",
"O"
],
"chemical_system": "K-Mo-Na-O-W",
"density": 5.557686813208068,
"density_atomic": 0.06786736294335804,
"volume": 2121.785697201497,
"volume_molar": 8.873397313265384,
"formula_full": "K16 Na16 Mo12 W20 O80",
"formula_reduced": "K4Na4Mo3(WO4)5",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1084.7366697,
"energy_per_atom": -7.532893539583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -902.5926697,
"band_gap": 0.4079000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.5561367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.272000Z",
"spacegroup": 1
},
{
"id": "mp-1201885",
"created_at": "2022-09-04T14:47:05.486485Z",
"structure_string": "Mg4 B24 H48 O70\n1.0\n12.378599 -5.871637 0.000000\n12.378599 5.871637 0.000000\n9.593460 0.000000 9.781174\nMg B H O\n4 24 48 70\ndirect\n0.356737 0.356737 0.356737 Mg\n0.856737 0.856737 0.856737 Mg\n0.643263 0.643263 0.643263 Mg\n0.143263 0.143263 0.143263 Mg\n0.313621 0.418195 0.568863 B\n0.568863 0.313621 0.418195 B\n0.418195 0.568863 0.313621 B\n0.068863 0.918195 0.813621 B\n0.813621 0.068863 0.918195 B\n0.918195 0.813621 0.068863 B\n0.686379 0.581805 0.431137 B\n0.431137 0.686379 0.581805 B\n0.581805 0.431137 0.686379 B\n0.931137 0.081805 0.186379 B\n0.186379 0.931137 0.081805 B\n0.081805 0.186379 0.931137 B\n0.327068 0.520574 0.779517 B\n0.779517 0.327068 0.520574 B\n0.520574 0.779517 0.327068 B\n0.279517 0.020574 0.827068 B\n0.827068 0.279517 0.020574 B\n0.020574 0.827068 0.279517 B\n0.672932 0.479426 0.220483 B\n0.220483 0.672932 0.479426 B\n0.479426 0.220483 0.672932 B\n0.720483 0.979426 0.172932 B\n0.172932 0.720483 0.979426 B\n0.979426 0.172932 0.720483 B\n0.795740 0.727269 0.132348 H\n0.132348 0.795740 0.727269 H\n0.727269 0.132348 0.795740 H\n0.632348 0.227269 0.295740 H\n0.295740 0.632348 0.227269 H\n0.227269 0.295740 0.632348 H\n0.204260 0.272731 0.867652 H\n0.867652 0.204260 0.272731 H\n0.272731 0.867652 0.204260 H\n0.367652 0.772731 0.704260 H\n0.704260 0.367652 0.772731 H\n0.772731 0.704260 0.367652 H\n0.946768 0.631908 0.813808 H\n0.813808 0.946768 0.631908 H\n0.631908 0.813808 0.946768 H\n0.313808 0.131908 0.446768 H\n0.446768 0.313808 0.131908 H\n0.131908 0.446768 0.313808 H\n0.053232 0.368092 0.186192 H\n0.186192 0.053232 0.368092 H\n0.368092 0.186192 0.053232 H\n0.686192 0.868092 0.553232 H\n0.553232 0.686192 0.868092 H\n0.868092 0.553232 0.686192 H\n0.049236 0.597658 0.860572 H\n0.860572 0.049236 0.597658 H\n0.597658 0.860572 0.049236 H\n0.360572 0.097658 0.549236 H\n0.549236 0.360572 0.097658 H\n0.097658 0.549236 0.360572 H\n0.950764 0.402342 0.139428 H\n0.139428 0.950764 0.402342 H\n0.402342 0.139428 0.950764 H\n0.639428 0.902342 0.450764 H\n0.450764 0.639428 0.902342 H\n0.902342 0.450764 0.639428 H\n0.953781 0.457919 0.817401 H\n0.817401 0.953781 0.457919 H\n0.457919 0.817401 0.953781 H\n0.317401 0.957919 0.453781 H\n0.453781 0.317401 0.957919 H\n0.957919 0.453781 0.317401 H\n0.046219 0.542081 0.182599 H\n0.182599 0.046219 0.542081 H\n0.542081 0.182599 0.046219 H\n0.682599 0.042081 0.546219 H\n0.546219 0.682599 0.042081 H\n0.042081 0.546219 0.682599 H\n0.351100 0.323936 0.688157 O\n0.688157 0.351100 0.323936 O\n0.323936 0.688157 0.351100 O\n0.188157 0.823936 0.851100 O\n0.851100 0.188157 0.823936 O\n0.823936 0.851100 0.188157 O\n0.648900 0.676064 0.311843 O\n0.311843 0.648900 0.676064 O\n0.676064 0.311843 0.648900 O\n0.811843 0.176064 0.148900 O\n0.148900 0.811843 0.176064 O\n0.176064 0.148900 0.811843 O\n0.209778 0.550072 0.580682 O\n0.580682 0.209778 0.550072 O\n0.550072 0.580682 0.209778 O\n0.080682 0.050072 0.709778 O\n0.709778 0.080682 0.050072 O\n0.050072 0.709778 0.080682 O\n0.790222 0.449928 0.419318 O\n0.419318 0.790222 0.449928 O\n0.449928 0.419318 0.790222 O\n0.919318 0.949928 0.290222 O\n0.290222 0.919318 0.949928 O\n0.949928 0.290222 0.919318 O\n0.440991 0.440991 0.440991 O\n0.940991 0.940991 0.940991 O\n0.559009 0.559009 0.559009 O\n0.059009 0.059009 0.059009 O\n0.861980 0.767943 0.048960 O\n0.048960 0.861980 0.767943 O\n0.767943 0.048960 0.861980 O\n0.548960 0.267943 0.361980 O\n0.361980 0.548960 0.267943 O\n0.267943 0.361980 0.548960 O\n0.138020 0.232057 0.951040 O\n0.951040 0.138020 0.232057 O\n0.232057 0.951040 0.138020 O\n0.451040 0.732057 0.638020 O\n0.638020 0.451040 0.732057 O\n0.732057 0.638020 0.451040 O\n0.207232 0.500910 0.879480 O\n0.879480 0.207232 0.500910 O\n0.500910 0.879480 0.207232 O\n0.379480 0.000910 0.707232 O\n0.707232 0.379480 0.000910 O\n0.000910 0.707232 0.379480 O\n0.792768 0.499090 0.120520 O\n0.120520 0.792768 0.499090 O\n0.499090 0.120520 0.792768 O\n0.620520 0.999090 0.292768 O\n0.292768 0.620520 0.999090 O\n0.999090 0.292768 0.620520 O\n0.967756 0.670242 0.837688 O\n0.837688 0.967756 0.670242 O\n0.670242 0.837688 0.967756 O\n0.337688 0.170242 0.467756 O\n0.467756 0.337688 0.170242 O\n0.170242 0.467756 0.337688 O\n0.032244 0.329758 0.162312 O\n0.162312 0.032244 0.329758 O\n0.329758 0.162312 0.032244 O\n0.662312 0.829758 0.532244 O\n0.532244 0.662312 0.829758 O\n0.829758 0.532244 0.662312 O\n0.250000 0.052449 0.447551 O\n0.447551 0.250000 0.052449 O\n0.052449 0.447551 0.250000 O\n0.947551 0.552449 0.750000 O\n0.750000 0.947551 0.552449 O\n0.552449 0.750000 0.947551 O\n",
"nsites": 146,
"nelements": 4,
"elements": [
"Mg",
"B",
"H",
"O"
],
"chemical_system": "B-H-Mg-O",
"density": 1.7810407327996005,
"density_atomic": 0.10268362275086157,
"volume": 1421.8430952152491,
"volume_molar": 5.864752916452268,
"formula_full": "Mg4 B24 H48 O70",
"formula_reduced": "Mg2B12H24O35",
"formula_anonymous": "A2B12C24D35",
"energy": -950.61617678,
"energy_per_atom": -6.511069703972603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -902.52617678,
"band_gap": 0.2639,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.991228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.436000Z",
"spacegroup": 167
},
{
"id": "mp-1245189",
"created_at": "2022-09-04T14:42:09.070805Z",
"structure_string": "Nb34 O68\n1.0\n10.777446 -0.366358 0.051757\n-0.369091 11.140853 -0.466820\n0.058668 -0.471332 11.359759\nNb O\n34 68\ndirect\n0.276922 0.529253 0.698433 Nb\n0.067994 0.981999 0.425663 Nb\n0.860111 0.674203 0.225663 Nb\n0.502876 0.709300 0.631431 Nb\n0.664990 0.793337 0.235477 Nb\n0.422997 0.433789 0.996745 Nb\n0.782795 0.712439 0.891732 Nb\n0.194007 0.678743 0.122700 Nb\n0.342603 0.855202 0.334049 Nb\n0.231759 0.313557 0.243930 Nb\n0.973774 0.388229 0.063750 Nb\n0.380958 0.048051 0.210618 Nb\n0.468330 0.542415 0.236681 Nb\n0.684660 0.417063 0.243281 Nb\n0.497450 0.047641 0.915797 Nb\n0.724355 0.170375 0.750210 Nb\n0.450271 0.706725 0.862995 Nb\n0.175984 0.786466 0.590243 Nb\n0.864728 0.901051 0.117007 Nb\n0.548877 0.441165 0.543061 Nb\n0.992816 0.952698 0.865417 Nb\n0.226122 0.445349 0.474096 Nb\n0.229887 0.183059 0.939751 Nb\n0.127725 0.937319 0.131952 Nb\n0.784348 0.353397 0.527723 Nb\n0.502717 0.998620 0.540422 Nb\n0.899699 0.409929 0.781578 Nb\n0.791298 0.926276 0.606005 Nb\n0.733490 0.120948 0.089980 Nb\n0.955733 0.650422 0.533630 Nb\n0.227259 0.218964 0.587188 Nb\n0.435094 0.272100 0.731633 Nb\n0.146955 0.748725 0.830297 Nb\n0.930329 0.270526 0.333685 Nb\n0.256288 0.334164 0.048505 O\n0.612681 0.313777 0.645213 O\n0.136611 0.893785 0.956342 O\n0.016370 0.370071 0.895009 O\n0.703378 0.968170 0.185589 O\n0.112868 0.895979 0.722710 O\n0.629662 0.595120 0.572717 O\n0.986743 0.948800 0.250317 O\n0.010683 0.750681 0.126142 O\n0.746546 0.733831 0.064701 O\n0.848881 0.030138 0.746334 O\n0.806078 0.431546 0.376561 O\n0.323437 0.039112 0.908945 O\n0.050183 0.294069 0.177260 O\n0.090807 0.529491 0.094664 O\n0.017195 0.145705 0.371792 O\n0.851529 0.769416 0.623444 O\n0.360469 0.424027 0.813859 O\n0.683450 0.113381 0.918285 O\n0.675261 0.073854 0.582566 O\n0.236897 0.920790 0.479410 O\n0.310016 0.476796 0.315290 O\n0.941722 0.626856 0.367168 O\n0.841417 0.482463 0.143811 O\n0.375378 0.230255 0.243537 O\n0.445152 0.257874 0.917363 O\n0.370394 0.586619 0.543336 O\n0.784758 0.208639 0.426265 O\n0.345784 0.568748 0.107760 O\n0.420446 0.827453 0.519146 O\n0.217974 0.101316 0.105369 O\n0.889317 0.495190 0.619854 O\n0.064875 0.116983 0.908988 O\n0.317670 0.869404 0.148315 O\n0.506079 0.880998 0.894561 O\n0.767344 0.784302 0.364303 O\n0.862012 0.238434 0.046017 O\n0.213087 0.712064 0.286059 O\n0.374469 0.372524 0.584024 O\n0.104741 0.087413 0.569043 O\n0.211337 0.004491 0.298981 O\n0.316720 0.734250 0.726562 O\n0.121725 0.573819 0.784656 O\n0.471103 0.017854 0.369975 O\n0.543158 0.435473 0.367457 O\n0.866291 0.263649 0.662493 O\n0.153304 0.370702 0.638980 O\n0.397011 0.141557 0.581553 O\n0.549700 0.411845 0.114072 O\n0.473477 0.730306 0.279303 O\n0.642115 0.713438 0.794087 O\n0.708283 0.243777 0.217131 O\n0.521472 0.074649 0.090101 O\n0.134543 0.600011 0.544890 O\n0.748374 0.328720 0.841547 O\n0.275762 0.704108 0.949403 O\n0.889283 0.976571 0.484247 O\n0.253436 0.197078 0.769173 O\n0.832388 0.552999 0.866099 O\n0.828002 0.906434 0.940350 O\n0.068459 0.398636 0.383699 O\n0.660637 0.601023 0.235640 O\n0.039364 0.810258 0.474738 O\n0.611496 0.866488 0.619383 O\n0.958450 0.754596 0.843320 O\n0.531378 0.106398 0.752569 O\n0.232755 0.260314 0.419451 O\n0.516022 0.570650 0.935732 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Nb",
"O"
],
"chemical_system": "Nb-O",
"density": 5.185082746608477,
"density_atomic": 0.07499760577531162,
"volume": 1360.0434166603393,
"volume_molar": 8.029777347882247,
"formula_full": "Nb34 O68",
"formula_reduced": "NbO2",
"formula_anonymous": "AB2",
"energy": -949.03986424,
"energy_per_atom": -9.304312394509804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -902.32386424,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0248175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.820000Z",
"spacegroup": 1
},
{
"id": "mp-1244973",
"created_at": "2022-09-04T14:42:57.681183Z",
"structure_string": "Nb34 O68\n1.0\n11.303511 0.240323 -0.263659\n0.246509 11.238393 0.204749\n-0.259544 0.208329 11.589383\nNb O\n34 68\ndirect\n0.497841 0.700070 0.357365 Nb\n0.863598 0.080506 0.600472 Nb\n0.997121 0.659084 0.167593 Nb\n0.277534 0.727381 0.044059 Nb\n0.554176 0.651076 0.087023 Nb\n0.419155 0.166439 0.252915 Nb\n0.793366 0.606943 0.849678 Nb\n0.237292 0.417528 0.118816 Nb\n0.185929 0.969850 0.051146 Nb\n0.987209 0.193767 0.393131 Nb\n0.160597 0.130874 0.795004 Nb\n0.431221 0.883014 0.173337 Nb\n0.372264 0.463618 0.425387 Nb\n0.545817 0.398002 0.248914 Nb\n0.424623 0.034340 0.881474 Nb\n0.704236 0.326207 0.543756 Nb\n0.695212 0.858986 0.011440 Nb\n0.331690 0.924918 0.366770 Nb\n0.667921 0.148805 0.163408 Nb\n0.406630 0.243341 0.722261 Nb\n0.936423 0.299267 0.791063 Nb\n0.179922 0.678637 0.450871 Nb\n0.201315 0.844256 0.741492 Nb\n0.911819 0.984833 0.203646 Nb\n0.155574 0.425662 0.596037 Nb\n0.420100 0.787737 0.654846 Nb\n0.700786 0.370447 0.995400 Nb\n0.935317 0.876906 0.820872 Nb\n0.898149 0.380440 0.159170 Nb\n0.760346 0.754892 0.558568 Nb\n0.532604 0.053619 0.579156 Nb\n0.579605 0.488831 0.675927 Nb\n0.336071 0.548317 0.835660 Nb\n0.963590 0.503412 0.450588 Nb\n0.225115 0.269959 0.722740 O\n0.382742 0.140626 0.587689 O\n0.924293 0.610483 0.942435 O\n0.076949 0.590144 0.557514 O\n0.449897 0.053079 0.402833 O\n0.033532 0.810265 0.704898 O\n0.482576 0.544756 0.531745 O\n0.435907 0.207349 0.890449 O\n0.053617 0.618223 0.327021 O\n0.841477 0.211444 0.460169 O\n0.012699 0.405608 0.700206 O\n0.851468 0.393606 0.902022 O\n0.157567 0.622923 0.105424 O\n0.057707 0.232115 0.898106 O\n0.580433 0.585635 0.249907 O\n0.812267 0.923472 0.553015 O\n0.643525 0.752688 0.433013 O\n0.069759 0.407588 0.138064 O\n0.678209 0.205509 0.995998 O\n0.839114 0.002126 0.761251 O\n0.184775 0.845881 0.400259 O\n0.301793 0.263114 0.147944 O\n0.247242 0.835332 0.171795 O\n0.924420 0.814316 0.202901 O\n0.255571 0.089478 0.940487 O\n0.187646 0.007679 0.683617 O\n0.456755 0.650869 0.751193 O\n0.070909 0.325990 0.460991 O\n0.419374 0.634872 0.980924 O\n0.603276 0.815080 0.152586 O\n0.942508 0.224962 0.227189 O\n0.871998 0.672732 0.482514 O\n0.872092 0.555924 0.181010 O\n0.248647 0.744546 0.605619 O\n0.771916 0.075354 0.279849 O\n0.631379 0.376915 0.400992 O\n0.530489 0.098633 0.744909 O\n0.296870 0.034121 0.209758 O\n0.518705 0.055171 0.156045 O\n0.019560 0.031608 0.317460 O\n0.836371 0.437616 0.520750 O\n0.566704 0.890717 0.624409 O\n0.236631 0.716476 0.869658 O\n0.687399 0.676565 0.969793 O\n0.688367 0.622300 0.652410 O\n0.006777 0.069729 0.521983 O\n0.420714 0.814625 0.478311 O\n0.756807 0.997942 0.089215 O\n0.439919 0.421146 0.766038 O\n0.428301 0.303633 0.355736 O\n0.862682 0.840021 0.962451 O\n0.714446 0.323507 0.187783 O\n0.356874 0.899317 0.998847 O\n0.329229 0.640998 0.372836 O\n0.661396 0.480127 0.838781 O\n0.098564 0.936826 0.883835 O\n0.669687 0.137423 0.551806 O\n0.995430 0.142965 0.717928 O\n0.276024 0.451379 0.964051 O\n0.824434 0.749159 0.751971 O\n0.316811 0.367074 0.552925 O\n0.353956 0.473834 0.230660 O\n0.024879 0.011939 0.086905 O\n0.582738 0.934008 0.915095 O\n0.804050 0.245997 0.686028 O\n0.384736 0.908573 0.768502 O\n0.220623 0.519370 0.728480 O\n0.575416 0.467020 0.069110 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Nb",
"O"
],
"chemical_system": "Nb-O",
"density": 4.796344252458282,
"density_atomic": 0.06937484954195462,
"volume": 1470.2734589473268,
"volume_molar": 8.680582083796944,
"formula_full": "Nb34 O68",
"formula_reduced": "NbO2",
"formula_anonymous": "AB2",
"energy": -948.97808158,
"energy_per_atom": -9.303706682156863,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -902.26208158,
"band_gap": 0.0487999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.280000Z",
"spacegroup": 1
},
{
"id": "mp-697308",
"created_at": "2022-09-04T14:48:16.636751Z",
"structure_string": "Na17 Zr12 Si11 P7 O72\n1.0\n9.199089 0.000000 0.000000\n-4.559770 8.160622 0.000000\n-0.062183 -0.496812 22.698239\nNa Zr Si P O\n17 12 11 7 72\ndirect\n0.687518 0.209312 0.775521 Na\n0.246343 0.120801 0.876160 Na\n0.103735 0.562443 0.795545 Na\n0.549142 0.484557 0.705001 Na\n0.699719 0.651379 0.917239 Na\n0.581012 0.791805 0.537194 Na\n0.016166 0.969795 0.485553 Na\n0.443320 0.238792 0.457222 Na\n0.881650 0.136904 0.368000 Na\n0.986892 0.256954 0.584935 Na\n0.272347 0.673428 0.652839 Na\n0.918902 0.467914 0.203016 Na\n0.349167 0.635700 0.152139 Na\n0.796245 0.925153 0.112649 Na\n0.218667 0.845613 0.029370 Na\n0.314740 0.922506 0.252845 Na\n0.595993 0.339115 0.317669 Na\n0.181570 0.374414 0.955736 Zr\n0.478042 0.950837 0.882977 Zr\n0.524003 0.050788 0.621338 Zr\n0.815853 0.618564 0.547161 Zr\n0.866122 0.727265 0.781411 Zr\n0.855525 0.717151 0.289699 Zr\n0.126226 0.262119 0.716602 Zr\n0.148928 0.283553 0.215954 Zr\n0.198560 0.399144 0.449076 Zr\n0.462054 0.930092 0.381916 Zr\n0.534095 0.070527 0.117706 Zr\n0.796347 0.596668 0.050367 Zr\n0.903967 0.098308 0.843889 Si\n0.284424 0.987960 0.750045 Si\n0.471129 0.235300 0.986882 Si\n0.865666 0.432429 0.678720 Si\n0.235877 0.767705 0.511769 Si\n0.623624 0.661440 0.415582 Si\n0.800972 0.895862 0.650778 Si\n0.195496 0.098612 0.348059 Si\n0.569987 0.439357 0.178597 Si\n0.954773 0.329820 0.085050 Si\n0.131541 0.562110 0.318554 Si\n0.045995 0.669737 0.916251 P\n0.425512 0.564088 0.823421 P\n0.378344 0.338757 0.582768 P\n0.759920 0.229424 0.486788 P\n0.518571 0.756969 0.014139 P\n0.707822 0.000033 0.248145 P\n0.094796 0.894176 0.154668 P\n0.419557 0.724942 0.834831 O\n0.534729 0.862927 0.960447 O\n0.032953 0.189425 0.898283 O\n0.211128 0.833063 0.908775 O\n0.716233 0.067382 0.855422 O\n0.968473 0.215613 0.785089 O\n0.371606 0.960118 0.691567 O\n0.407855 0.032366 0.807866 O\n0.492723 0.146293 0.927496 O\n0.709834 0.245306 0.668448 O\n0.044408 0.430923 0.684803 O\n0.084365 0.526791 0.919448 O\n0.250750 0.144380 0.742585 O\n0.766482 0.395528 0.498856 O\n0.303612 0.250097 0.976556 O\n0.634272 0.416409 0.996556 O\n0.821996 0.496475 0.741080 O\n0.877020 0.540434 0.621765 O\n0.924321 0.635091 0.863250 O\n0.354861 0.844058 0.570467 O\n0.963664 0.690764 0.973408 O\n0.541242 0.496932 0.568407 O\n0.054883 0.756172 0.519705 O\n0.327929 0.886123 0.455800 O\n0.361726 0.454585 0.877616 O\n0.605649 0.596147 0.811078 O\n0.110475 0.816996 0.760434 O\n0.695248 0.613026 0.357546 O\n0.318045 0.482623 0.766227 O\n0.745904 0.709319 0.473439 O\n0.778809 0.776167 0.705915 O\n0.831233 0.824383 0.588204 O\n0.035920 0.917762 0.334101 O\n0.373485 0.095475 0.353830 O\n0.902127 0.924673 0.830830 O\n0.416432 0.196150 0.590910 O\n0.600262 0.822704 0.404427 O\n0.106829 0.061945 0.168653 O\n0.628899 0.904923 0.640629 O\n0.960498 0.081406 0.661969 O\n0.157969 0.166345 0.411026 O\n0.213896 0.214472 0.292481 O\n0.246307 0.287612 0.531587 O\n0.690514 0.513240 0.236742 O\n0.305380 0.372728 0.640303 O\n0.874045 0.155982 0.235232 O\n0.387244 0.421778 0.188481 O\n0.654538 0.557989 0.122352 O\n0.683183 0.116226 0.540146 O\n0.935529 0.244343 0.478471 O\n0.443535 0.498698 0.430695 O\n0.030089 0.303024 0.024226 O\n0.657586 0.157052 0.428595 O\n0.079369 0.371538 0.141782 O\n0.109126 0.443235 0.374324 O\n0.161431 0.489047 0.256495 O\n0.363375 0.587340 0.005294 O\n0.682648 0.747836 0.019552 O\n0.217664 0.585430 0.501022 O\n0.740115 0.855479 0.259151 O\n0.919374 0.485819 0.081542 O\n0.961294 0.572809 0.308392 O\n0.291821 0.747077 0.329820 O\n0.493425 0.833821 0.072654 O\n0.579400 0.950264 0.195726 O\n0.630569 0.038565 0.303746 O\n0.019743 0.780015 0.207902 O\n0.270296 0.908351 0.144800 O\n0.777075 0.162401 0.098133 O\n0.990541 0.825483 0.096752 O\n0.445143 0.117614 0.043625 O\n0.555143 0.257409 0.167388 O\n",
"nsites": 119,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.0826151403146413,
"density_atomic": 0.06983718321423768,
"volume": 1703.9633404879296,
"volume_molar": 8.623115198569849,
"formula_full": "Na17 Zr12 Si11 P7 O72",
"formula_reduced": "Na17Zr12Si11P7O72",
"formula_anonymous": "A7B11C12D17E72",
"energy": -951.66686935,
"energy_per_atom": -7.997200582773109,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -902.20286935,
"band_gap": 4.1993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0181701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.420000Z",
"spacegroup": 1
}
]
}