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=103",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=101",
"results": [
{
"id": "mp-685318",
"created_at": "2022-09-04T14:39:59.342466Z",
"structure_string": "Bi60 As4 O100\n1.0\n15.596672 -7.350991 0.000000\n15.596672 7.350991 0.000000\n12.132018 0.000000 12.251831\nBi As O\n60 4 100\ndirect\n0.282553 0.081834 0.431877 Bi\n0.198446 0.029693 0.721318 Bi\n0.485667 0.184284 0.319415 Bi\n0.443276 0.101193 0.608238 Bi\n0.208656 0.078873 0.901602 Bi\n0.691953 0.181435 0.387944 Bi\n0.495044 0.006742 0.845944 Bi\n0.482350 0.280188 0.626458 Bi\n0.982276 0.128624 0.282757 Bi\n0.792024 0.085558 0.589189 Bi\n0.401177 0.249601 0.904147 Bi\n0.681666 0.023866 0.889077 Bi\n0.681988 0.381038 0.526677 Bi\n0.985627 0.187801 0.496125 Bi\n0.646467 0.303063 0.799854 Bi\n0.431877 0.282553 0.081834 Bi\n0.922515 0.092604 0.793377 Bi\n0.888262 0.392185 0.587193 Bi\n0.721318 0.198446 0.029693 Bi\n0.679272 0.483713 0.827040 Bi\n0.184284 0.319415 0.485667 Bi\n0.977114 0.277330 0.799493 Bi\n0.608238 0.443276 0.101193 Bi\n0.901602 0.208656 0.078873 Bi\n0.882246 0.578492 0.726634 Bi\n0.181435 0.387944 0.691953 Bi\n0.845944 0.495044 0.006742 Bi\n0.626458 0.482350 0.280188 Bi\n0.128624 0.282757 0.982276 Bi\n0.085558 0.589189 0.792024 Bi\n0.904147 0.401177 0.249601 Bi\n0.889077 0.681666 0.023866 Bi\n0.381038 0.526677 0.681988 Bi\n0.187801 0.496125 0.985627 Bi\n0.799854 0.646467 0.303063 Bi\n0.081834 0.431877 0.282553 Bi\n0.092604 0.793377 0.922515 Bi\n0.392185 0.587193 0.888262 Bi\n0.029693 0.721318 0.198446 Bi\n0.827040 0.679272 0.483713 Bi\n0.319415 0.485667 0.184284 Bi\n0.277330 0.799493 0.977114 Bi\n0.101193 0.608238 0.443276 Bi\n0.078873 0.901602 0.208656 Bi\n0.578492 0.726634 0.882246 Bi\n0.387944 0.691953 0.181435 Bi\n0.006742 0.845944 0.495044 Bi\n0.280188 0.626458 0.482350 Bi\n0.282757 0.982276 0.128624 Bi\n0.589189 0.792024 0.085558 Bi\n0.249601 0.904147 0.401177 Bi\n0.023866 0.889077 0.681666 Bi\n0.526677 0.681988 0.381038 Bi\n0.496125 0.985627 0.187801 Bi\n0.303063 0.799854 0.646467 Bi\n0.793377 0.922515 0.092604 Bi\n0.587193 0.888262 0.392185 Bi\n0.483713 0.827040 0.679272 Bi\n0.799493 0.977114 0.277330 Bi\n0.726634 0.882246 0.578492 Bi\n0.200698 0.200698 0.200698 As\n0.399871 0.399871 0.399871 As\n0.599951 0.599951 0.599951 As\n0.799691 0.799691 0.799691 As\n0.054660 0.054660 0.054660 O\n0.123071 0.123071 0.123071 O\n0.124705 0.121653 0.315900 O\n0.315900 0.124705 0.121653 O\n0.238968 0.238968 0.238968 O\n0.443091 0.079895 0.329031 O\n0.655385 0.015266 0.277471 O\n0.269915 0.149700 0.529765 O\n0.320444 0.320444 0.320444 O\n0.779115 0.147132 0.147565 O\n0.147132 0.147565 0.779115 O\n0.680415 0.049196 0.419785 O\n0.323318 0.322342 0.515956 O\n0.515956 0.323318 0.322342 O\n0.373216 0.123531 0.750089 O\n0.884318 0.125014 0.244096 O\n0.559620 0.161219 0.558296 O\n0.438411 0.438411 0.438411 O\n0.819208 0.077768 0.454942 O\n0.326964 0.072051 0.957737 O\n0.524182 0.146953 0.770482 O\n0.641603 0.282363 0.527954 O\n0.856358 0.216980 0.478502 O\n0.469301 0.355032 0.730962 O\n0.520651 0.520651 0.520651 O\n0.546798 0.171900 0.925611 O\n0.926052 0.048947 0.676348 O\n0.960681 0.359827 0.360812 O\n0.359827 0.360812 0.960681 O\n0.872811 0.261525 0.617681 O\n0.751687 0.132387 0.871072 O\n0.715321 0.522991 0.522574 O\n0.522991 0.522574 0.715321 O\n0.572291 0.329148 0.941535 O\n0.079895 0.329031 0.443091 O\n0.753471 0.369576 0.753523 O\n0.638398 0.638398 0.638398 O\n0.015266 0.277471 0.655385 O\n0.529765 0.269915 0.149700 O\n0.890342 0.163876 0.890630 O\n0.726060 0.348943 0.968546 O\n0.839087 0.482542 0.725657 O\n0.049196 0.419785 0.680415 O\n0.669336 0.554926 0.929183 O\n0.719638 0.719638 0.719638 O\n0.750089 0.373216 0.123531 O\n0.125014 0.244096 0.884318 O\n0.161219 0.558296 0.559620 O\n0.558296 0.559620 0.161219 O\n0.077768 0.454942 0.819208 O\n0.957737 0.326964 0.072051 O\n0.720680 0.724745 0.915780 O\n0.915780 0.720680 0.724745 O\n0.770482 0.524182 0.146953 O\n0.282363 0.527954 0.641603 O\n0.958550 0.559775 0.960779 O\n0.838448 0.838448 0.838448 O\n0.216980 0.478502 0.856358 O\n0.730962 0.469301 0.355032 O\n0.121653 0.315900 0.124705 O\n0.925611 0.546798 0.171900 O\n0.048947 0.676348 0.926052 O\n0.261525 0.617681 0.872811 O\n0.871072 0.751687 0.132387 O\n0.926696 0.926696 0.926696 O\n0.941535 0.572291 0.329148 O\n0.329031 0.443091 0.079895 O\n0.369576 0.753523 0.753471 O\n0.753523 0.753471 0.369576 O\n0.277471 0.655385 0.015266 O\n0.149700 0.529765 0.269915 O\n0.890630 0.890342 0.163876 O\n0.163876 0.890630 0.890342 O\n0.968546 0.726060 0.348943 O\n0.482542 0.725657 0.839087 O\n0.147565 0.779115 0.147132 O\n0.419785 0.680415 0.049196 O\n0.929183 0.669336 0.554926 O\n0.322342 0.515956 0.323318 O\n0.123531 0.750089 0.373216 O\n0.244096 0.884318 0.125014 O\n0.454942 0.819208 0.077768 O\n0.072051 0.957737 0.326964 O\n0.146953 0.770482 0.524182 O\n0.527954 0.641603 0.282363 O\n0.559775 0.960779 0.958550 O\n0.960779 0.958550 0.559775 O\n0.478502 0.856358 0.216980 O\n0.355032 0.730962 0.469301 O\n0.171900 0.925611 0.546798 O\n0.676348 0.926052 0.048947 O\n0.360812 0.960681 0.359827 O\n0.617681 0.872811 0.261525 O\n0.132387 0.871072 0.751687 O\n0.522574 0.715321 0.522991 O\n0.329148 0.941535 0.572291 O\n0.348943 0.968546 0.726060 O\n0.725657 0.839087 0.482542 O\n0.554926 0.929183 0.669336 O\n0.724745 0.915780 0.720680 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-O",
"density": 8.534161545631628,
"density_atomic": 0.05837609295466976,
"volume": 2809.3692417433517,
"volume_molar": 10.316107939385933,
"formula_full": "Bi60 As4 O100",
"formula_reduced": "Bi15AsO25",
"formula_anonymous": "AB15C25",
"energy": -1019.37222761,
"energy_per_atom": -6.215684314695122,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -950.67222761,
"band_gap": 2.3058,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.290000Z",
"spacegroup": 146
},
{
"id": "mp-818713",
"created_at": "2022-09-04T14:43:14.100951Z",
"structure_string": "V30 As6 O105\n1.0\n-8.599632 8.599632 8.599632\n8.599632 -8.599632 8.599632\n8.599632 8.599632 -8.599632\nV As O\n30 6 105\ndirect\n0.295471 0.000000 0.514851 V\n0.000000 0.295471 0.514851 V\n0.704529 0.704529 0.219379 V\n0.704529 0.219379 0.704529 V\n0.000000 0.514851 0.295471 V\n0.295471 0.514851 0.000000 V\n0.514851 0.000000 0.295471 V\n0.219379 0.704529 0.704529 V\n0.514851 0.295471 0.000000 V\n0.485149 0.780621 0.485149 V\n0.780621 0.485149 0.485149 V\n0.485149 0.485149 0.780621 V\n0.525096 0.217220 0.525096 V\n0.782780 0.307876 0.307876 V\n0.692124 0.474904 0.000000 V\n0.474904 0.692124 0.000000 V\n0.217220 0.525096 0.525096 V\n0.307876 0.782780 0.307876 V\n0.474904 0.000000 0.692124 V\n0.307876 0.307876 0.782780 V\n0.525096 0.525096 0.217220 V\n0.692124 0.000000 0.474904 V\n0.000000 0.692124 0.474904 V\n0.000000 0.474904 0.692124 V\n0.339247 0.000000 0.339247 V\n0.000000 0.339247 0.339247 V\n0.660753 0.660753 0.000000 V\n0.660753 0.000000 0.660753 V\n0.339247 0.339247 0.000000 V\n0.000000 0.660753 0.660753 V\n0.500000 0.250000 0.750000 As\n0.750000 0.250000 0.500000 As\n0.750000 0.500000 0.250000 As\n0.500000 0.750000 0.250000 As\n0.250000 0.500000 0.750000 As\n0.250000 0.750000 0.500000 As\n0.182635 0.000000 0.492613 O\n0.000000 0.182635 0.492613 O\n0.817365 0.817365 0.309978 O\n0.817365 0.309978 0.817365 O\n0.000000 0.492613 0.182635 O\n0.182635 0.492613 0.000000 O\n0.492613 0.000000 0.182635 O\n0.309978 0.817365 0.817365 O\n0.492613 0.182635 0.000000 O\n0.507387 0.690022 0.507387 O\n0.690022 0.507387 0.507387 O\n0.507387 0.507387 0.690022 O\n0.245621 0.000000 0.245621 O\n0.000000 0.245621 0.245621 O\n0.754379 0.754379 0.000000 O\n0.754379 0.000000 0.754379 O\n0.245621 0.245621 0.000000 O\n0.000000 0.754379 0.754379 O\n0.523036 0.323564 0.523036 O\n0.676436 0.199472 0.199472 O\n0.800528 0.476964 0.000000 O\n0.476964 0.800528 0.000000 O\n0.323564 0.523036 0.523036 O\n0.199472 0.676436 0.199472 O\n0.476964 0.000000 0.800528 O\n0.199472 0.199472 0.676436 O\n0.523036 0.523036 0.323564 O\n0.800528 0.000000 0.476964 O\n0.000000 0.800528 0.476964 O\n0.000000 0.476964 0.800528 O\n0.414863 0.108168 0.683228 O\n0.891832 0.306694 0.575060 O\n0.693306 0.585137 0.268366 O\n0.585137 0.693306 0.268366 O\n0.108168 0.414863 0.683228 O\n0.306694 0.891832 0.575060 O\n0.585137 0.268366 0.693306 O\n0.108168 0.683228 0.414863 O\n0.306694 0.575060 0.891832 O\n0.414863 0.683228 0.108168 O\n0.891832 0.575060 0.306694 O\n0.693306 0.268366 0.585137 O\n0.575060 0.891832 0.306694 O\n0.268366 0.693306 0.585137 O\n0.683228 0.414863 0.108168 O\n0.575060 0.306694 0.891832 O\n0.268366 0.585137 0.693306 O\n0.683228 0.108168 0.414863 O\n0.424940 0.731634 0.316772 O\n0.731634 0.316772 0.424940 O\n0.316772 0.424940 0.731634 O\n0.424940 0.316772 0.731634 O\n0.731634 0.424940 0.316772 O\n0.316772 0.731634 0.424940 O\n0.481230 0.106066 0.377381 O\n0.893934 0.375164 0.271315 O\n0.624836 0.518770 0.896150 O\n0.518770 0.624836 0.896150 O\n0.106066 0.481230 0.377381 O\n0.375164 0.893934 0.271315 O\n0.518770 0.896150 0.624836 O\n0.106066 0.377381 0.481230 O\n0.375164 0.271315 0.893934 O\n0.481230 0.377381 0.106066 O\n0.893934 0.271315 0.375164 O\n0.624836 0.896150 0.518770 O\n0.271315 0.893934 0.375164 O\n0.896150 0.624836 0.518770 O\n0.377381 0.481230 0.106066 O\n0.271315 0.375164 0.893934 O\n0.896150 0.518770 0.624836 O\n0.377381 0.106066 0.481230 O\n0.728685 0.103850 0.622619 O\n0.103850 0.622619 0.728685 O\n0.622619 0.728685 0.103850 O\n0.728685 0.622619 0.103850 O\n0.103850 0.728685 0.622619 O\n0.622619 0.103850 0.728685 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.471235 0.277524 0.277524 O\n0.722476 0.193711 0.000000 O\n0.806289 0.528765 0.806289 O\n0.528765 0.806289 0.806289 O\n0.277524 0.471235 0.277524 O\n0.193711 0.722476 0.000000 O\n0.277524 0.277524 0.471235 O\n0.193711 0.000000 0.722476 O\n0.722476 0.000000 0.193711 O\n0.806289 0.806289 0.528765 O\n0.000000 0.722476 0.193711 O\n0.000000 0.193711 0.722476 O\n0.464948 0.345252 0.345252 O\n0.654748 0.119696 0.000000 O\n0.880304 0.535052 0.880304 O\n0.535052 0.880304 0.880304 O\n0.345252 0.464948 0.345252 O\n0.119696 0.654748 0.000000 O\n0.345252 0.345252 0.464948 O\n0.119696 0.000000 0.654748 O\n0.654748 0.000000 0.119696 O\n0.880304 0.880304 0.535052 O\n0.000000 0.654748 0.119696 O\n0.000000 0.119696 0.654748 O\n",
"nsites": 141,
"nelements": 3,
"elements": [
"V",
"As",
"O"
],
"chemical_system": "As-O-V",
"density": 2.3875856747842037,
"density_atomic": 0.05542676352958302,
"volume": 2543.8974066155574,
"volume_molar": 10.865041320310526,
"formula_full": "V30 As6 O105",
"formula_reduced": "V10As2O35",
"formula_anonymous": "A2B10C35",
"energy": -1019.34443801,
"energy_per_atom": -7.229393177375886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -951.43943801,
"band_gap": 1.3841,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 49.1006609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.100000Z",
"spacegroup": 217
},
{
"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-1201366",
"created_at": "2022-09-04T14:45:05.529122Z",
"structure_string": "Na16 Sr4 Si32 O92\n1.0\n0.000000 7.107084 0.000000\n0.018141 0.000000 13.617714\n22.348057 0.000000 -0.985637\nNa Sr Si O\n16 4 32 92\ndirect\n0.230091 0.986301 0.996886 Na\n0.230091 0.513699 0.003114 Na\n0.769909 0.013699 0.003114 Na\n0.769909 0.486301 0.996886 Na\n0.473141 0.750000 -0.000000 Na\n0.526859 0.250000 -0.000000 Na\n0.772294 0.501332 0.490133 Na\n0.772294 0.998668 0.509867 Na\n0.227706 0.498668 0.509867 Na\n0.227706 0.001332 0.490133 Na\n0.487040 0.750000 0.500000 Na\n0.512960 0.250000 0.500000 Na\n0.751947 0.995838 0.252249 Na\n0.751947 0.504162 0.747751 Na\n0.248053 0.004162 0.747751 Na\n0.248053 0.495838 0.252249 Na\n0.974838 0.750000 -0.000000 Sr\n0.025162 0.250000 -0.000000 Sr\n0.992121 0.750000 0.500000 Sr\n0.007879 0.250000 0.500000 Sr\n0.984998 0.780487 0.182607 Si\n0.984998 0.719513 0.817393 Si\n0.015002 0.219513 0.817393 Si\n0.015002 0.280487 0.182607 Si\n0.006458 0.525468 0.372854 Si\n0.006458 0.974532 0.627146 Si\n0.993542 0.474532 0.627146 Si\n0.993542 0.025468 0.372854 Si\n0.285144 0.352833 0.387479 Si\n0.285144 0.147167 0.612521 Si\n0.714856 0.647167 0.612521 Si\n0.714856 0.852833 0.387479 Si\n0.710780 0.640188 0.111184 Si\n0.710780 0.859812 0.888816 Si\n0.289220 0.359812 0.888816 Si\n0.289220 0.140188 0.111184 Si\n0.716050 0.357760 0.377648 Si\n0.716050 0.142240 0.622352 Si\n0.283950 0.642240 0.622352 Si\n0.283950 0.857760 0.377648 Si\n0.282269 0.654052 0.123495 Si\n0.282269 0.845948 0.876505 Si\n0.717731 0.345948 0.876505 Si\n0.717731 0.154052 0.123495 Si\n0.985685 0.720322 0.315082 Si\n0.985685 0.779678 0.684918 Si\n0.014315 0.279678 0.684918 Si\n0.014315 0.220322 0.315082 Si\n0.992010 0.977507 0.128005 Si\n0.992010 0.522493 0.871995 Si\n0.007990 0.022493 0.871995 Si\n0.007990 0.477507 0.128005 Si\n0.839345 0.737370 0.131682 O\n0.839345 0.762630 0.868318 O\n0.160655 0.262630 0.868318 O\n0.160655 0.237370 0.131682 O\n0.918371 0.745529 0.247899 O\n0.918371 0.754471 0.752101 O\n0.081629 0.254471 0.752101 O\n0.081629 0.245529 0.247899 O\n0.197819 0.744611 0.167085 O\n0.197819 0.755389 0.832915 O\n0.802181 0.255389 0.832915 O\n0.802181 0.244611 0.167085 O\n0.976862 0.900620 0.183865 O\n0.976862 0.599380 0.816135 O\n0.023138 0.099380 0.816135 O\n0.023138 0.400620 0.183865 O\n0.031716 0.577812 0.438196 O\n0.031716 0.922188 0.561804 O\n0.968284 0.422188 0.561804 O\n0.968284 0.077812 0.438196 O\n0.799814 0.469618 0.366141 O\n0.799814 0.030382 0.633859 O\n0.200186 0.530382 0.633859 O\n0.200186 0.969618 0.366141 O\n0.171545 0.443463 0.354725 O\n0.171545 0.056537 0.645275 O\n0.828455 0.556537 0.645275 O\n0.828455 0.943463 0.354725 O\n0.023024 0.601526 0.316934 O\n0.023024 0.898474 0.683066 O\n0.976976 0.398474 0.683066 O\n0.976976 0.101526 0.316934 O\n0.277854 0.353558 0.458791 O\n0.277854 0.146442 0.541209 O\n0.722146 0.646442 0.541209 O\n0.722146 0.853558 0.458791 O\n0.494751 0.357143 0.357296 O\n0.494751 0.142857 0.642704 O\n0.505249 0.642857 0.642704 O\n0.505249 0.857143 0.357296 O\n0.821932 0.750111 0.363222 O\n0.821932 0.749889 0.636778 O\n0.178068 0.249889 0.636778 O\n0.178068 0.250111 0.363222 O\n0.708204 0.642924 0.039202 O\n0.708204 0.857076 0.960798 O\n0.291796 0.357076 0.960798 O\n0.291796 0.142924 0.039202 O\n0.504688 0.648365 0.142980 O\n0.504688 0.851635 0.857020 O\n0.495312 0.351635 0.857020 O\n0.495312 0.148365 0.142980 O\n0.811950 0.541974 0.137434 O\n0.811950 0.958026 0.862566 O\n0.188050 0.458026 0.862566 O\n0.188050 0.041974 0.137434 O\n0.750699 0.333525 0.446554 O\n0.750699 0.166475 0.553446 O\n0.249301 0.666475 0.553446 O\n0.249301 0.833525 0.446554 O\n0.181096 0.778116 0.330734 O\n0.181096 0.721884 0.669266 O\n0.818904 0.221884 0.669266 O\n0.818904 0.278116 0.330734 O\n0.242048 0.667332 0.054021 O\n0.242048 0.832668 0.945979 O\n0.757952 0.332668 0.945979 O\n0.757952 0.167332 0.054021 O\n0.186192 0.551528 0.147955 O\n0.186192 0.948472 0.852045 O\n0.813808 0.448472 0.852045 O\n0.813808 0.051528 0.147955 O\n0.982985 0.925611 0.062521 O\n0.982985 0.574389 0.937479 O\n0.017015 0.074389 0.937479 O\n0.017015 0.425611 0.062521 O\n0.551593 0.906873 0.047849 O\n0.551593 0.593127 0.952151 O\n0.448407 0.093127 0.952151 O\n0.448407 0.406873 0.047849 O\n0.403317 0.596114 0.449342 O\n0.403317 0.903886 0.550658 O\n0.596683 0.403886 0.550658 O\n0.596683 0.096114 0.449342 O\n0.482759 0.922056 0.190273 O\n0.482759 0.577944 0.809727 O\n0.517241 0.077944 0.809727 O\n0.517241 0.422056 0.190273 O\n0.507437 0.605167 0.288935 O\n0.507437 0.894833 0.711065 O\n0.492563 0.394833 0.711065 O\n0.492563 0.105167 0.288935 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Sr",
"density": 2.3714045887641415,
"density_atomic": 0.06657352434994784,
"volume": 2163.0220332493604,
"volume_molar": 9.04584941056184,
"formula_full": "Na16 Sr4 Si32 O92",
"formula_reduced": "Na4SrSi8O23",
"formula_anonymous": "AB4C8D23",
"energy": -1018.5126295,
"energy_per_atom": -7.0730043715277775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -955.3086295,
"band_gap": 0.1204,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9999995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.002000Z",
"spacegroup": 13
},
{
"id": "mp-530875",
"created_at": "2022-09-04T14:46:07.677184Z",
"structure_string": "Pr24 Mn22 O72\n1.0\n11.037015 -0.034667 0.000000\n5.500851 5.643084 0.000000\n0.000000 0.000000 23.440350\nPr Mn O\n24 22 72\ndirect\n0.029733 0.451579 0.586012 Pr\n0.009238 0.447814 0.245880 Pr\n0.016388 0.456313 0.915631 Pr\n0.474916 0.040184 0.085025 Pr\n0.472365 0.043164 0.415707 Pr\n0.453414 0.079647 0.744127 Pr\n0.025084 0.959816 0.248308 Pr\n0.027635 0.956836 0.917627 Pr\n0.046586 0.920353 0.589206 Pr\n0.509238 0.447814 0.587453 Pr\n0.529733 0.451579 0.247321 Pr\n0.516388 0.456313 0.917703 Pr\n0.490762 0.552186 0.087453 Pr\n0.483612 0.543687 0.417703 Pr\n0.470267 0.548421 0.747321 Pr\n0.953414 0.079647 0.089206 Pr\n0.972365 0.043164 0.417627 Pr\n0.974916 0.040184 0.748308 Pr\n0.546586 0.920353 0.244127 Pr\n0.527635 0.956836 0.915707 Pr\n0.525084 0.959816 0.585025 Pr\n0.970267 0.548421 0.086012 Pr\n0.983612 0.543687 0.415631 Pr\n0.990762 0.552186 0.745880 Pr\n0.250000 -0.000000 0.166667 Mn\n0.247728 0.004536 0.000440 Mn\n0.252272 0.995464 0.332893 Mn\n0.250821 0.001692 0.832923 Mn\n0.250000 -0.000000 0.666667 Mn\n0.250000 0.500000 0.166667 Mn\n0.251316 0.496117 0.330843 Mn\n0.248684 0.503883 0.002490 Mn\n0.248267 0.504350 0.835055 Mn\n0.251733 0.495650 0.498278 Mn\n0.750000 -0.000000 0.666667 Mn\n0.747728 0.004536 0.832893 Mn\n0.750821 0.001692 0.000410 Mn\n0.750000 -0.000000 0.166667 Mn\n0.749179 0.998308 0.332923 Mn\n0.249179 0.998308 0.500410 Mn\n0.748267 0.504350 0.998278 Mn\n0.751316 0.496117 0.502490 Mn\n0.751733 0.495650 0.335055 Mn\n0.748684 0.503883 0.830843 Mn\n0.750000 0.500000 0.666667 Mn\n0.752272 0.995464 0.500440 Mn\n0.018442 0.189766 0.180247 O\n0.007849 0.199494 0.516097 O\n0.006186 0.207484 0.848646 O\n0.005404 0.205269 0.320357 O\n0.004805 0.197752 0.653040 O\n0.000448 0.217920 0.984156 O\n0.286272 0.011853 0.250127 O\n0.279102 0.025015 0.584038 O\n0.280111 0.022627 0.917407 O\n0.210199 0.294390 0.015866 O\n0.204061 0.299473 0.152761 O\n0.215138 0.285837 0.348297 O\n0.214509 0.284682 0.483224 O\n0.208783 0.294462 0.819636 O\n0.205071 0.276203 0.680059 O\n0.190236 0.527830 0.249249 O\n0.197092 0.522830 0.917425 O\n0.215396 0.502298 0.575985 O\n0.309764 0.472170 0.084084 O\n0.302908 0.477170 0.415909 O\n0.284604 0.497702 0.757348 O\n0.507849 0.199494 0.317237 O\n0.504805 0.197752 0.180293 O\n0.506186 0.207484 0.984687 O\n0.518442 0.189766 0.653086 O\n0.505404 0.205269 0.512977 O\n0.500448 0.217920 0.849177 O\n0.289801 0.705610 0.317468 O\n0.295939 0.700527 0.180572 O\n0.291217 0.705538 0.513698 O\n0.285491 0.715318 0.850109 O\n0.284862 0.714163 0.985036 O\n0.294929 0.723796 0.653274 O\n0.219889 0.977373 0.415927 O\n0.213728 0.988147 0.083206 O\n0.220898 0.974985 0.749295 O\n0.779102 0.025015 0.249295 O\n0.786272 0.011853 0.583206 O\n0.780111 0.022627 0.915927 O\n0.708783 0.294462 0.013698 O\n0.714509 0.284682 0.350109 O\n0.704061 0.299473 0.680572 O\n0.715138 0.285837 0.485036 O\n0.705071 0.276203 0.153274 O\n0.710199 0.294390 0.817468 O\n0.481558 0.810234 0.153086 O\n0.499552 0.782080 0.349177 O\n0.493814 0.792516 0.484687 O\n0.495195 0.802248 0.680293 O\n0.492151 0.800506 0.817237 O\n0.494596 0.794731 0.012977 O\n0.715396 0.502298 0.257348 O\n0.690236 0.527830 0.584084 O\n0.697092 0.522830 0.915909 O\n0.784604 0.497702 0.075985 O\n0.802908 0.477170 0.417425 O\n0.809764 0.472170 0.749249 O\n0.789801 0.705610 0.515866 O\n0.791217 0.705538 0.319636 O\n0.795939 0.700527 0.652761 O\n0.794929 0.723796 0.180059 O\n0.784862 0.714163 0.848297 O\n0.785491 0.715318 0.983224 O\n0.719889 0.977373 0.417407 O\n0.720898 0.974985 0.084038 O\n0.713728 0.988147 0.750127 O\n0.992151 0.800506 0.016097 O\n0.995195 0.802248 0.153040 O\n0.993814 0.792516 0.348646 O\n0.999552 0.782080 0.484156 O\n0.981558 0.810234 0.680247 O\n0.994596 0.794731 0.820357 O\n",
"nsites": 118,
"nelements": 3,
"elements": [
"Pr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Pr",
"density": 6.5114977332408825,
"density_atomic": 0.0805790369473218,
"volume": 1464.4007234430214,
"volume_molar": 7.47358244544043,
"formula_full": "Pr24 Mn22 O72",
"formula_reduced": "Pr12Mn11O36",
"formula_anonymous": "A11B12C36",
"energy": -1017.71838027,
"energy_per_atom": -8.62473203618644,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -931.55838027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 82.0004157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.080000Z",
"spacegroup": 14
},
{
"id": "mp-1204325",
"created_at": "2022-09-04T14:48:25.102816Z",
"structure_string": "K18 Co6 C36 O84\n1.0\n5.712245 -9.893899 0.000000\n5.712245 9.893899 0.000000\n0.000000 0.000000 20.244092\nK Co C O\n18 6 36 84\ndirect\n0.838740 0.425463 0.739381 K\n0.586723 0.161260 0.406048 K\n0.574537 0.413277 0.072714 K\n0.161260 0.586723 0.593952 K\n0.425463 0.838740 0.260619 K\n0.413277 0.574537 0.927286 K\n0.074205 0.491403 0.071931 K\n0.417198 0.925795 0.738598 K\n0.508597 0.582802 0.405265 K\n0.925795 0.417198 0.261402 K\n0.491403 0.074205 0.928069 K\n0.582802 0.508597 0.594735 K\n0.000000 0.079320 0.166667 K\n0.079320 0.000000 0.833333 K\n0.920680 0.920680 0.500000 K\n0.000000 0.127916 0.666667 K\n0.127916 0.000000 0.333333 K\n0.872084 0.872084 0.000000 K\n0.007030 0.487461 0.891396 Co\n0.480431 0.992970 0.558063 Co\n0.512539 0.519569 0.224729 Co\n0.992970 0.480431 0.441937 Co\n0.487461 0.007030 0.108604 Co\n0.519569 0.512539 0.775271 Co\n0.239325 0.720673 0.867007 C\n0.481348 0.760675 0.533674 C\n0.279327 0.518652 0.200340 C\n0.760675 0.481348 0.466326 C\n0.720673 0.239325 0.132993 C\n0.518652 0.279327 0.799660 C\n0.127151 0.723128 0.824358 C\n0.595977 0.872849 0.491024 C\n0.276872 0.404023 0.157691 C\n0.872849 0.595977 0.508976 C\n0.723128 0.127151 0.175642 C\n0.404023 0.276872 0.842309 C\n0.855139 0.541342 0.973856 C\n0.686203 0.144861 0.640522 C\n0.458658 0.313797 0.307189 C\n0.144861 0.686203 0.359478 C\n0.541342 0.855139 0.026144 C\n0.313797 0.458658 0.692811 C\n0.756063 0.415150 0.933022 C\n0.659087 0.243937 0.599689 C\n0.584850 0.340913 0.266355 C\n0.243937 0.659087 0.400311 C\n0.415150 0.756063 0.066978 C\n0.340913 0.584850 0.733645 C\n0.010608 0.255613 0.913008 C\n0.245005 0.989392 0.579674 C\n0.744387 0.754995 0.246341 C\n0.989392 0.245005 0.420326 C\n0.255613 0.010608 0.086992 C\n0.754995 0.744387 0.753659 C\n0.017945 0.277603 0.836253 C\n0.259658 0.982055 0.502919 C\n0.722397 0.740342 0.169586 C\n0.982055 0.259658 0.497081 C\n0.277603 0.017945 0.163747 C\n0.740342 0.722397 0.830414 C\n0.199071 0.606362 0.897168 O\n0.407291 0.800929 0.563835 O\n0.393638 0.592709 0.230501 O\n0.800929 0.407291 0.436165 O\n0.606362 0.199071 0.102832 O\n0.592709 0.393638 0.769499 O\n0.008165 0.617349 0.831560 O\n0.609184 0.991835 0.498227 O\n0.382651 0.390816 0.164894 O\n0.991835 0.609184 0.501773 O\n0.617349 0.008165 0.168440 O\n0.390816 0.382651 0.835106 O\n0.981626 0.576898 0.964966 O\n0.595272 0.018374 0.631633 O\n0.423102 0.404728 0.298299 O\n0.018374 0.595272 0.368367 O\n0.576898 0.981626 0.035034 O\n0.404728 0.423102 0.701701 O\n0.814062 0.381346 0.887538 O\n0.567285 0.185938 0.554205 O\n0.618654 0.432715 0.220872 O\n0.185938 0.567285 0.445795 O\n0.381346 0.814062 0.112462 O\n0.432715 0.618654 0.779128 O\n0.012139 0.353018 0.946599 O\n0.340879 0.987861 0.613266 O\n0.646982 0.659121 0.279933 O\n0.987861 0.340879 0.386734 O\n0.353018 0.012139 0.053401 O\n0.659121 0.646982 0.720067 O\n0.021970 0.389067 0.818913 O\n0.367096 0.978030 0.485580 O\n0.610933 0.632904 0.152247 O\n0.978030 0.367096 0.514420 O\n0.389067 0.021970 0.181087 O\n0.632904 0.610933 0.847753 O\n0.355392 0.819570 0.869624 O\n0.464178 0.644608 0.536291 O\n0.180430 0.535822 0.202958 O\n0.644608 0.464178 0.463709 O\n0.819570 0.355392 0.130376 O\n0.535822 0.180430 0.797042 O\n0.154495 0.819269 0.786945 O\n0.664774 0.845505 0.453611 O\n0.180731 0.335226 0.120278 O\n0.845505 0.664774 0.546389 O\n0.819269 0.154495 0.213055 O\n0.335226 0.180731 0.879722 O\n0.813421 0.596588 0.012280 O\n0.783167 0.186579 0.678947 O\n0.403412 0.216833 0.345614 O\n0.186579 0.783167 0.321053 O\n0.596588 0.813421 0.987720 O\n0.216833 0.403412 0.654386 O\n0.633334 0.352516 0.945786 O\n0.719182 0.366666 0.612452 O\n0.647484 0.280818 0.279119 O\n0.366666 0.719182 0.387547 O\n0.352516 0.633334 0.054214 O\n0.280818 0.647484 0.720881 O\n0.004475 0.152054 0.936204 O\n0.147579 0.995525 0.602871 O\n0.847946 0.852421 0.269538 O\n0.995525 0.147579 0.397129 O\n0.152054 0.004475 0.063796 O\n0.852421 0.847946 0.730462 O\n0.020284 0.194955 0.797781 O\n0.174671 0.979716 0.464448 O\n0.805045 0.825329 0.131114 O\n0.979716 0.174671 0.535552 O\n0.194955 0.020284 0.202219 O\n0.825329 0.805045 0.868886 O\n0.119092 0.882828 0.955499 O\n0.763736 0.880908 0.622165 O\n0.117172 0.236264 0.288832 O\n0.880908 0.763736 0.377835 O\n0.882828 0.119092 0.044501 O\n0.236264 0.117172 0.711168 O\n0.000000 0.679087 0.666667 O\n0.679087 0.000000 0.333333 O\n0.320913 0.320913 0.000000 O\n0.000000 0.673452 0.166667 O\n0.673452 0.000000 0.833333 O\n0.326548 0.326548 0.500000 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"K",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-K-O",
"density": 2.056368238220316,
"density_atomic": 0.06293031350172383,
"volume": 2288.2453937887253,
"volume_molar": 9.569538788067593,
"formula_full": "K18 Co6 C36 O84",
"formula_reduced": "K3Co(C3O7)2",
"formula_anonymous": "AB3C6D14",
"energy": -1017.66392482,
"energy_per_atom": -7.067110589027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -950.12792482,
"band_gap": 0.0468999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9189978,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:28.862000Z",
"spacegroup": 152
},
{
"id": "mp-776632",
"created_at": "2022-09-04T14:39:11.638967Z",
"structure_string": "Li4 Mn16 P24 O84\n1.0\n-7.669394 0.000000 0.027542\n-0.033501 0.000000 9.610728\n0.000000 22.184029 0.000000\nLi Mn P O\n4 16 24 84\ndirect\n0.970062 0.776084 0.611389 Li\n0.529936 0.723914 0.111388 Li\n0.470062 0.276084 0.888611 Li\n0.029936 0.223914 0.388612 Li\n0.940786 0.775731 0.255602 Mn\n0.559214 0.724269 0.755602 Mn\n0.440786 0.275731 0.244398 Mn\n0.059214 0.224269 0.744398 Mn\n0.960162 0.709801 0.760122 Mn\n0.967136 0.269748 0.512356 Mn\n0.532864 0.230252 0.012356 Mn\n0.539838 0.790199 0.260122 Mn\n0.460162 0.209801 0.739878 Mn\n0.467136 0.769748 0.987644 Mn\n0.032864 0.730252 0.487644 Mn\n0.039838 0.290199 0.239878 Mn\n0.941238 0.244477 0.994652 Mn\n0.558762 0.255523 0.494652 Mn\n0.441238 0.744477 0.505348 Mn\n0.058762 0.755523 0.005348 Mn\n0.762193 0.997127 0.684961 P\n0.771012 0.834247 0.884729 P\n0.757120 0.158832 0.854542 P\n0.756572 0.445560 0.699654 P\n0.738366 0.967172 0.546488 P\n0.732199 0.531497 0.562987 P\n0.767801 0.968503 0.062987 P\n0.761634 0.532828 0.046488 P\n0.743428 0.054440 0.199654 P\n0.742880 0.341168 0.354542 P\n0.728988 0.665753 0.384729 P\n0.737807 0.502873 0.184961 P\n0.262193 0.497127 0.815039 P\n0.271012 0.334247 0.615271 P\n0.257120 0.658832 0.645458 P\n0.256572 0.945560 0.800346 P\n0.238366 0.467172 0.953512 P\n0.232199 0.031497 0.937013 P\n0.267801 0.468503 0.437013 P\n0.261634 0.032828 0.453512 P\n0.243428 0.554440 0.300346 P\n0.242880 0.841168 0.145458 P\n0.228988 0.165753 0.115271 P\n0.237807 0.002873 0.315039 P\n0.942326 0.597900 0.043902 O\n0.934197 0.378565 0.708044 O\n0.920302 0.799886 0.926370 O\n0.894334 0.619642 0.557133 O\n0.917455 0.207831 0.821664 O\n0.925712 0.074542 0.704478 O\n0.939720 0.892263 0.053411 O\n0.918053 0.321618 0.318145 O\n0.911142 0.689396 0.409274 O\n0.907761 0.424761 0.184583 O\n0.900441 0.132565 0.220298 O\n0.880702 0.895591 0.511716 O\n0.811059 0.950863 0.615490 O\n0.784342 0.995409 0.865400 O\n0.783245 0.750071 0.824202 O\n0.773749 0.023757 0.130578 O\n0.776557 0.265464 0.414529 O\n0.751079 0.853129 0.716365 O\n0.757134 0.589275 0.732668 O\n0.768442 0.373457 0.033195 O\n0.756332 0.100945 0.023163 O\n0.743668 0.399055 0.523163 O\n0.731558 0.126543 0.533195 O\n0.742866 0.910725 0.232668 O\n0.748921 0.646871 0.216365 O\n0.723443 0.234536 0.914529 O\n0.726251 0.476243 0.630578 O\n0.716755 0.749929 0.324202 O\n0.715658 0.504591 0.365400 O\n0.688941 0.549137 0.115490 O\n0.619298 0.604409 0.011716 O\n0.599559 0.367435 0.720298 O\n0.592239 0.075239 0.684583 O\n0.588858 0.810604 0.909274 O\n0.581947 0.178382 0.818145 O\n0.560280 0.607737 0.553411 O\n0.574288 0.425458 0.204478 O\n0.582545 0.292169 0.321664 O\n0.605666 0.880358 0.057133 O\n0.579698 0.700114 0.426370 O\n0.565803 0.121435 0.208044 O\n0.557674 0.902100 0.543902 O\n0.442326 0.097900 0.456098 O\n0.434197 0.878565 0.791956 O\n0.420302 0.299886 0.573630 O\n0.394334 0.119642 0.942867 O\n0.417455 0.707831 0.678336 O\n0.425712 0.574542 0.795522 O\n0.439720 0.392263 0.446589 O\n0.418053 0.821618 0.181855 O\n0.411142 0.189396 0.090726 O\n0.407761 0.924761 0.315417 O\n0.400441 0.632565 0.279702 O\n0.380702 0.395591 0.988284 O\n0.311059 0.450863 0.884510 O\n0.284342 0.495409 0.634600 O\n0.283245 0.250071 0.675798 O\n0.273749 0.523757 0.369422 O\n0.276557 0.765464 0.085471 O\n0.251079 0.353129 0.783635 O\n0.257134 0.089275 0.767332 O\n0.268442 0.873457 0.466805 O\n0.256332 0.600945 0.476837 O\n0.243668 0.899055 0.976837 O\n0.231558 0.626543 0.966805 O\n0.242866 0.410725 0.267332 O\n0.248921 0.146871 0.283635 O\n0.223443 0.734536 0.585471 O\n0.226251 0.976243 0.869422 O\n0.216755 0.249929 0.175798 O\n0.215658 0.004591 0.134600 O\n0.188941 0.049137 0.384510 O\n0.119298 0.104409 0.488284 O\n0.099559 0.867435 0.779702 O\n0.092239 0.575239 0.815417 O\n0.088858 0.310604 0.590726 O\n0.081947 0.678382 0.681855 O\n0.060280 0.107737 0.946589 O\n0.074288 0.925458 0.295522 O\n0.082545 0.792169 0.178336 O\n0.105666 0.380358 0.442867 O\n0.079698 0.200114 0.073630 O\n0.065803 0.621435 0.291956 O\n0.057674 0.402100 0.956098 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.040618987932517,
"density_atomic": 0.07828123098241328,
"volume": 1635.1301377562213,
"volume_molar": 7.692956133192308,
"formula_full": "Li4 Mn16 P24 O84",
"formula_reduced": "LiMn4(P2O7)3",
"formula_anonymous": "AB4C6D21",
"energy": -1017.63772723,
"energy_per_atom": -7.950294743984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -933.24172723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0000196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.032000Z",
"spacegroup": 14
},
{
"id": "mp-1213515",
"created_at": "2022-09-04T14:43:02.974167Z",
"structure_string": "H40 C8 N72 O32\n1.0\n10.335401 0.000000 0.000000\n0.000000 10.466271 0.000000\n0.000000 5.173026 15.210706\nH C N O\n40 8 72 32\ndirect\n0.888951 0.807365 0.039447 H\n0.111049 0.192635 0.960553 H\n0.388951 0.692635 0.960553 H\n0.611049 0.307365 0.039447 H\n0.325297 0.952614 0.305383 H\n0.674703 0.047386 0.694617 H\n0.825297 0.547386 0.694617 H\n0.174703 0.452614 0.305383 H\n0.806719 0.515114 0.157688 H\n0.193281 0.484886 0.842312 H\n0.306719 0.984886 0.842312 H\n0.693281 0.015114 0.157688 H\n0.583829 0.669366 0.348238 H\n0.416171 0.330634 0.651762 H\n0.083829 0.830634 0.651762 H\n0.916171 0.169366 0.348238 H\n0.948363 0.894537 0.448293 H\n0.051637 0.105463 0.551707 H\n0.448363 0.605463 0.551707 H\n0.551637 0.394537 0.448293 H\n0.619391 0.989961 0.615073 H\n0.380609 0.010039 0.384927 H\n0.119391 0.510039 0.384927 H\n0.880609 0.489961 0.615073 H\n0.163363 0.926519 0.106507 H\n0.836637 0.073481 0.893493 H\n0.663363 0.573481 0.893493 H\n0.336637 0.426519 0.106507 H\n0.725675 0.850915 0.050315 H\n0.274325 0.149085 0.949685 H\n0.225675 0.649085 0.949685 H\n0.774325 0.350915 0.050315 H\n0.609199 0.663549 0.550878 H\n0.390801 0.336451 0.449122 H\n0.109199 0.836451 0.449122 H\n0.890801 0.163549 0.550878 H\n0.110775 0.777644 0.174199 H\n0.889225 0.222356 0.825801 H\n0.610775 0.722356 0.825801 H\n0.389225 0.277644 0.174199 H\n0.920097 0.967298 0.621889 C\n0.079903 0.032702 0.378111 C\n0.420097 0.532702 0.378111 C\n0.579903 0.467298 0.621889 C\n0.859617 0.921867 0.118179 C\n0.140383 0.078133 0.881821 C\n0.359617 0.578133 0.881821 C\n0.640383 0.421867 0.118179 C\n0.455640 0.840698 0.066093 N\n0.544360 0.159302 0.933907 N\n0.955640 0.659302 0.933907 N\n0.044360 0.340698 0.066093 N\n0.986415 0.999797 0.204049 N\n0.013585 0.000203 0.795951 N\n0.486415 0.500203 0.795951 N\n0.513585 0.499797 0.204049 N\n0.407118 0.745492 0.290295 N\n0.592882 0.254508 0.709705 N\n0.907118 0.754508 0.709705 N\n0.092882 0.245492 0.290295 N\n0.523390 0.920712 0.104224 N\n0.476610 0.079288 0.895776 N\n0.023390 0.579288 0.895776 N\n0.976610 0.420712 0.104224 N\n0.627961 0.542025 0.209672 N\n0.372039 0.457975 0.790328 N\n0.127961 0.957975 0.790328 N\n0.872039 0.042025 0.209672 N\n0.792248 0.996370 0.157878 N\n0.207752 0.003630 0.842122 N\n0.292248 0.503630 0.842122 N\n0.707752 0.496370 0.157878 N\n0.759242 0.536138 0.411688 N\n0.240758 0.463862 0.588312 N\n0.259242 0.963862 0.588312 N\n0.740758 0.036138 0.411688 N\n0.798820 0.936249 0.655189 N\n0.201180 0.063751 0.344811 N\n0.298820 0.563751 0.344811 N\n0.701180 0.436249 0.655189 N\n0.982655 0.925676 0.147228 N\n0.017345 0.074324 0.852772 N\n0.482655 0.574324 0.852772 N\n0.517345 0.425676 0.147228 N\n0.676056 0.916265 0.445731 N\n0.323944 0.083735 0.554269 N\n0.176056 0.583735 0.554269 N\n0.823944 0.416265 0.445731 N\n0.543133 0.586020 0.568650 N\n0.456867 0.413980 0.431350 N\n0.043133 0.913980 0.431350 N\n0.956867 0.086020 0.568650 N\n0.453652 0.997971 0.143336 N\n0.546348 0.002029 0.856664 N\n0.953652 0.502029 0.856664 N\n0.046348 0.497971 0.143336 N\n0.830963 0.646322 0.362709 N\n0.169037 0.353678 0.637291 N\n0.330963 0.853678 0.637291 N\n0.669037 0.146322 0.362709 N\n0.986077 0.850767 0.656000 N\n0.013923 0.149233 0.344000 N\n0.486077 0.649233 0.344000 N\n0.513923 0.350767 0.656000 N\n0.794743 0.805034 0.709598 N\n0.205257 0.194966 0.290402 N\n0.294743 0.694966 0.290402 N\n0.705257 0.305034 0.709598 N\n0.414210 0.362466 0.123617 N\n0.585790 0.637534 0.876383 N\n0.914210 0.137534 0.876383 N\n0.085790 0.862466 0.123617 N\n0.301380 0.973512 0.361476 N\n0.698620 0.026488 0.638524 N\n0.801380 0.526488 0.638524 N\n0.198620 0.473512 0.361476 N\n0.821573 0.858558 0.063434 N\n0.178427 0.141442 0.936566 N\n0.321573 0.641442 0.936566 N\n0.678427 0.358558 0.063434 N\n0.758055 0.742600 0.321461 O\n0.241945 0.257400 0.678539 O\n0.258055 0.757400 0.678539 O\n0.741945 0.242600 0.321461 O\n0.563953 0.892645 0.426910 O\n0.436047 0.107355 0.573090 O\n0.063953 0.607355 0.573090 O\n0.936047 0.392645 0.426910 O\n0.971678 0.558966 0.180264 O\n0.028322 0.441034 0.819736 O\n0.471678 0.941034 0.819736 O\n0.528322 0.058966 0.180264 O\n0.531054 0.777222 0.031516 O\n0.468946 0.222778 0.968484 O\n0.031054 0.722778 0.968484 O\n0.968946 0.277222 0.031516 O\n0.950559 0.655098 0.361834 O\n0.049441 0.344902 0.638166 O\n0.450559 0.844902 0.638166 O\n0.549441 0.155098 0.361834 O\n0.336335 0.829260 0.064351 O\n0.663665 0.170740 0.935649 O\n0.836335 0.670740 0.935649 O\n0.163665 0.329260 0.064351 O\n0.665596 0.989636 0.856069 O\n0.334404 0.010364 0.143931 O\n0.165596 0.510364 0.143931 O\n0.834404 0.489636 0.856069 O\n0.746563 0.826402 0.497508 O\n0.253437 0.173598 0.502492 O\n0.246563 0.673598 0.502492 O\n0.753437 0.326402 0.497508 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.6721218010382464,
"density_atomic": 0.09237935142470947,
"volume": 1645.3893392386742,
"volume_molar": 6.5189251354596625,
"formula_full": "H40 C8 N72 O32",
"formula_reduced": "H5CN9O4",
"formula_anonymous": "AB4C5D9",
"energy": -1017.17999731,
"energy_per_atom": -6.6919736665131575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -969.20399731,
"band_gap": 2.9506,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.936000Z",
"spacegroup": 14
},
{
"id": "mp-1208648",
"created_at": "2022-09-04T14:44:54.081740Z",
"structure_string": "Tl12 Mo16 P16 O88\n1.0\n7.247096 -7.291394 0.000000\n7.247096 7.291394 0.000000\n0.000000 0.000000 19.507851\nTl Mo P O\n12 16 16 88\ndirect\n0.990657 0.116982 0.128941 Tl\n0.009343 0.883018 0.628941 Tl\n0.883018 0.009343 0.371059 Tl\n0.116982 0.990657 0.871059 Tl\n0.616485 0.509326 0.876095 Tl\n0.383515 0.490674 0.376095 Tl\n0.490674 0.383515 0.623905 Tl\n0.509326 0.616485 0.123905 Tl\n0.790725 0.209275 0.750000 Tl\n0.209275 0.790725 0.250000 Tl\n0.708466 0.708466 0.500000 Tl\n0.291534 0.291534 0.000000 Tl\n0.892518 0.254881 0.565337 Mo\n0.107482 0.745119 0.065337 Mo\n0.745119 0.107482 0.934663 Mo\n0.254881 0.892518 0.434663 Mo\n0.246038 0.396547 0.814196 Mo\n0.753962 0.603453 0.314196 Mo\n0.603453 0.753962 0.685804 Mo\n0.396547 0.246038 0.185804 Mo\n0.133379 0.517195 0.561322 Mo\n0.866621 0.482805 0.061322 Mo\n0.482805 0.866621 0.938678 Mo\n0.517195 0.133379 0.438678 Mo\n0.984675 0.638265 0.810523 Mo\n0.015325 0.361735 0.310523 Mo\n0.361735 0.015325 0.689477 Mo\n0.638265 0.984675 0.189477 Mo\n0.953978 0.356898 0.909720 P\n0.046022 0.643102 0.409720 P\n0.643102 0.046022 0.590280 P\n0.356898 0.953978 0.090280 P\n0.343766 0.761581 0.579685 P\n0.656234 0.238419 0.079685 P\n0.238419 0.656234 0.920315 P\n0.761581 0.343766 0.420315 P\n0.156191 0.262958 0.669671 P\n0.843809 0.737042 0.169671 P\n0.737042 0.843809 0.830329 P\n0.262958 0.156191 0.330329 P\n0.855379 0.545700 0.659831 P\n0.144621 0.454300 0.159831 P\n0.454300 0.144621 0.840169 P\n0.545700 0.855379 0.340169 P\n0.100130 0.685686 0.894097 O\n0.899870 0.314314 0.394097 O\n0.314314 0.899870 0.605903 O\n0.685686 0.100130 0.105903 O\n0.019558 0.212388 0.646197 O\n0.980442 0.787612 0.146197 O\n0.787612 0.980442 0.853803 O\n0.212388 0.019558 0.353803 O\n0.907562 0.484795 0.877892 O\n0.092438 0.515205 0.377892 O\n0.515205 0.092438 0.622108 O\n0.484795 0.907562 0.122108 O\n0.156102 0.264101 0.748938 O\n0.843898 0.735899 0.248938 O\n0.735899 0.843898 0.751062 O\n0.264101 0.156102 0.251062 O\n0.855265 0.248822 0.886360 O\n0.144735 0.751178 0.386360 O\n0.751178 0.144735 0.613640 O\n0.248822 0.855265 0.113640 O\n0.021647 0.776559 0.763057 O\n0.978353 0.223441 0.263057 O\n0.223441 0.978353 0.736943 O\n0.776559 0.021647 0.236943 O\n0.823493 0.733904 0.858222 O\n0.176507 0.266096 0.358222 O\n0.266096 0.176507 0.641778 O\n0.733904 0.823493 0.141778 O\n0.023367 0.385970 0.536376 O\n0.976633 0.614030 0.036376 O\n0.614030 0.976633 0.963624 O\n0.385970 0.023367 0.463624 O\n0.377646 0.432307 0.762650 O\n0.622354 0.567693 0.262650 O\n0.567693 0.622354 0.737350 O\n0.432307 0.377646 0.237350 O\n0.291613 0.522280 0.896782 O\n0.708387 0.477720 0.396782 O\n0.477720 0.708387 0.603218 O\n0.522280 0.291613 0.103218 O\n0.934648 0.127654 0.512788 O\n0.065352 0.872346 0.012788 O\n0.872346 0.065352 0.987212 O\n0.127654 0.934648 0.487212 O\n0.862533 0.548891 0.739315 O\n0.137467 0.451109 0.239315 O\n0.451109 0.137467 0.760685 O\n0.548891 0.862533 0.260685 O\n0.946716 0.364538 0.990725 O\n0.053284 0.635462 0.490725 O\n0.635462 0.053284 0.509275 O\n0.364538 0.946716 0.009275 O\n0.749811 0.644103 0.635292 O\n0.250189 0.355897 0.135292 O\n0.355897 0.250189 0.864708 O\n0.644103 0.749811 0.364708 O\n0.269286 0.478132 0.513007 O\n0.730714 0.521868 0.013007 O\n0.521868 0.730714 0.986993 O\n0.478132 0.269286 0.486993 O\n0.183284 0.404152 0.642050 O\n0.816716 0.595848 0.142050 O\n0.595848 0.816716 0.857950 O\n0.404152 0.183284 0.357950 O\n0.761995 0.343180 0.499947 O\n0.238005 0.656820 0.999947 O\n0.656820 0.238005 0.000053 O\n0.343180 0.761995 0.500053 O\n0.092952 0.317153 0.889797 O\n0.907048 0.682847 0.389797 O\n0.682847 0.907048 0.610203 O\n0.317153 0.092952 0.110203 O\n0.818597 0.405960 0.636806 O\n0.181403 0.594040 0.136806 O\n0.594040 0.181403 0.863194 O\n0.405960 0.818597 0.363194 O\n0.230846 0.671032 0.605748 O\n0.769154 0.328968 0.105748 O\n0.328968 0.769154 0.894252 O\n0.671032 0.230846 0.394252 O\n0.985139 0.591476 0.626570 O\n0.014861 0.408524 0.126570 O\n0.408524 0.014861 0.873430 O\n0.591476 0.985139 0.373430 O\n0.114147 0.514506 0.784779 O\n0.885853 0.485494 0.284779 O\n0.485494 0.885853 0.715221 O\n0.514506 0.114147 0.215221 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Tl",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Tl",
"density": 4.745002271045544,
"density_atomic": 0.06402652403758707,
"volume": 2061.6455755509824,
"volume_molar": 9.405696858484266,
"formula_full": "Tl12 Mo16 P16 O88",
"formula_reduced": "Tl3Mo4(P2O11)2",
"formula_anonymous": "A3B4C4D22",
"energy": -1017.10079867,
"energy_per_atom": -7.7053090808333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -905.41279867,
"band_gap": 1.0921000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.1815912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.170000Z",
"spacegroup": 20
},
{
"id": "mp-740722",
"created_at": "2022-09-04T14:48:23.569906Z",
"structure_string": "Na24 Ge8 H88 O72\n1.0\n11.169192 0.000000 0.000000\n0.000000 11.993408 0.000000\n0.000000 0.000000 13.202299\nNa Ge H O\n24 8 88 72\ndirect\n0.633274 0.826363 0.128568 Na\n0.866726 0.326363 0.871432 Na\n0.133274 0.173637 0.371432 Na\n0.366726 0.673637 0.628568 Na\n0.366726 0.173637 0.871432 Na\n0.133274 0.673637 0.128568 Na\n0.866726 0.826363 0.628568 Na\n0.633274 0.326363 0.371432 Na\n0.607149 0.682189 0.916919 Na\n0.892851 0.182189 0.083081 Na\n0.107149 0.317811 0.583081 Na\n0.392851 0.817811 0.416919 Na\n0.392851 0.317811 0.083081 Na\n0.107149 0.817811 0.916919 Na\n0.892851 0.682189 0.416919 Na\n0.607149 0.182189 0.583081 Na\n0.375506 0.836483 0.821777 Na\n0.124494 0.336483 0.178223 Na\n0.875506 0.163517 0.678223 Na\n0.624494 0.663517 0.321777 Na\n0.624494 0.163517 0.178223 Na\n0.875506 0.663517 0.821777 Na\n0.124494 0.836483 0.321777 Na\n0.375506 0.336483 0.678223 Na\n0.628679 0.978780 0.869179 Ge\n0.871321 0.478780 0.130821 Ge\n0.128679 0.021220 0.630821 Ge\n0.371321 0.521220 0.369179 Ge\n0.371321 0.021220 0.130821 Ge\n0.128679 0.521220 0.869179 Ge\n0.871321 0.978780 0.369179 Ge\n0.628679 0.478780 0.630821 Ge\n0.496680 0.887642 0.995185 H\n0.003320 0.387642 0.004815 H\n0.996680 0.112358 0.504815 H\n0.503320 0.612358 0.495185 H\n0.503320 0.112358 0.004815 H\n0.996680 0.612358 0.995185 H\n0.003320 0.887642 0.495185 H\n0.496680 0.387642 0.504815 H\n0.506991 0.919855 0.276291 H\n0.993009 0.419855 0.723709 H\n0.006991 0.080145 0.223709 H\n0.493009 0.580145 0.776291 H\n0.493009 0.080145 0.723709 H\n0.006991 0.580145 0.276291 H\n0.993009 0.919855 0.776291 H\n0.506991 0.419855 0.223709 H\n0.626390 0.903191 0.343253 H\n0.873610 0.403191 0.656747 H\n0.126390 0.096809 0.156747 H\n0.373610 0.596809 0.843253 H\n0.373610 0.096809 0.656747 H\n0.126390 0.596809 0.343253 H\n0.873610 0.903191 0.843253 H\n0.626390 0.403191 0.156747 H\n0.649338 0.691358 0.692106 H\n0.850662 0.191358 0.307894 H\n0.149338 0.308642 0.807894 H\n0.350662 0.808642 0.192106 H\n0.350662 0.308642 0.307894 H\n0.149338 0.808642 0.692106 H\n0.850662 0.691358 0.192106 H\n0.649338 0.191358 0.807894 H\n0.663526 0.813214 0.741093 H\n0.836474 0.313214 0.258907 H\n0.163526 0.186786 0.758907 H\n0.336474 0.686786 0.241093 H\n0.336474 0.186786 0.258907 H\n0.163526 0.686786 0.741093 H\n0.836474 0.813214 0.241093 H\n0.663526 0.313214 0.758907 H\n0.698705 0.827438 0.471795 H\n0.801295 0.327438 0.528205 H\n0.198705 0.172562 0.028205 H\n0.301295 0.672562 0.971795 H\n0.301295 0.172562 0.528205 H\n0.198705 0.672562 0.471795 H\n0.801295 0.827438 0.971795 H\n0.698705 0.327438 0.028205 H\n0.659718 0.710899 0.532978 H\n0.840282 0.210899 0.467022 H\n0.159718 0.289101 0.967022 H\n0.340282 0.789101 0.032978 H\n0.340282 0.289101 0.467022 H\n0.159718 0.789101 0.532978 H\n0.840282 0.710899 0.032978 H\n0.659718 0.210899 0.967022 H\n0.762579 0.997654 0.039444 H\n0.737421 0.497654 0.960556 H\n0.262579 0.002346 0.460556 H\n0.237421 0.502346 0.539444 H\n0.237421 0.002346 0.960556 H\n0.262579 0.502346 0.039444 H\n0.737421 0.997654 0.539444 H\n0.762579 0.497654 0.460556 H\n0.805133 0.984232 0.160342 H\n0.694867 0.484232 0.839658 H\n0.305133 0.015768 0.339658 H\n0.194867 0.515768 0.660342 H\n0.194867 0.015768 0.839658 H\n0.305133 0.515768 0.160342 H\n0.694867 0.984232 0.660342 H\n0.805133 0.484232 0.339658 H\n0.375236 0.923269 0.600528 H\n0.124764 0.423269 0.399472 H\n0.875236 0.076731 0.899472 H\n0.624764 0.576731 0.100528 H\n0.624764 0.076731 0.399472 H\n0.875236 0.576731 0.600528 H\n0.124764 0.923269 0.100528 H\n0.375236 0.423269 0.899472 H\n0.501789 0.887089 0.645728 H\n0.998211 0.387089 0.354272 H\n0.001789 0.112911 0.854272 H\n0.498211 0.612911 0.145728 H\n0.498211 0.112911 0.354272 H\n0.001789 0.612911 0.645728 H\n0.998211 0.887089 0.145728 H\n0.501789 0.387089 0.854272 H\n0.541608 0.868479 0.930211 O\n0.958392 0.368479 0.069789 O\n0.041608 0.131521 0.569789 O\n0.458392 0.631521 0.430211 O\n0.458392 0.131521 0.069789 O\n0.041608 0.631521 0.930211 O\n0.958392 0.868479 0.430211 O\n0.541608 0.368479 0.569789 O\n0.779329 0.965825 0.911025 O\n0.720671 0.465825 0.088975 O\n0.279329 0.034175 0.588975 O\n0.220671 0.534175 0.411025 O\n0.220671 0.034175 0.088975 O\n0.279329 0.534175 0.911025 O\n0.720671 0.965825 0.411025 O\n0.779329 0.465825 0.588975 O\n0.571039 0.111834 0.897479 O\n0.928961 0.611834 0.102521 O\n0.071039 0.888166 0.602521 O\n0.428961 0.388166 0.397479 O\n0.428961 0.888166 0.102521 O\n0.071039 0.388166 0.897479 O\n0.928961 0.111834 0.397479 O\n0.571039 0.611834 0.602521 O\n0.603211 0.943458 0.740347 O\n0.896789 0.443458 0.259653 O\n0.103211 0.056542 0.759653 O\n0.396789 0.556542 0.240347 O\n0.396789 0.056542 0.259653 O\n0.103211 0.556542 0.740347 O\n0.896789 0.943458 0.240347 O\n0.603211 0.443458 0.759653 O\n0.558924 0.861680 0.305926 O\n0.941076 0.361680 0.694074 O\n0.058924 0.138320 0.194074 O\n0.441076 0.638320 0.805926 O\n0.441076 0.138320 0.694074 O\n0.058924 0.638320 0.305926 O\n0.941076 0.861680 0.805926 O\n0.558924 0.361680 0.194074 O\n0.699463 0.735910 0.740962 O\n0.800537 0.235910 0.259038 O\n0.199463 0.264090 0.759038 O\n0.300537 0.764090 0.240962 O\n0.300537 0.264090 0.259038 O\n0.199463 0.764090 0.740962 O\n0.800537 0.735910 0.240962 O\n0.699463 0.235910 0.759038 O\n0.721537 0.750550 0.491851 O\n0.778463 0.250550 0.508149 O\n0.221537 0.249450 0.008149 O\n0.278463 0.749450 0.991851 O\n0.278463 0.249450 0.508149 O\n0.221537 0.749450 0.491851 O\n0.778463 0.750550 0.991851 O\n0.721537 0.250550 0.008149 O\n0.740414 0.013811 0.111629 O\n0.759586 0.513811 0.888371 O\n0.240414 0.986189 0.388371 O\n0.259586 0.486189 0.611629 O\n0.259586 0.986189 0.888371 O\n0.240414 0.486189 0.111629 O\n0.759586 0.013811 0.611629 O\n0.740414 0.513811 0.388371 O\n0.433439 0.859276 0.604076 O\n0.066561 0.359276 0.395924 O\n0.933439 0.140724 0.895924 O\n0.566561 0.640724 0.104076 O\n0.566561 0.140724 0.395924 O\n0.933439 0.640724 0.604076 O\n0.066561 0.859276 0.104076 O\n0.433439 0.359276 0.895924 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"Ge",
"H",
"O"
],
"chemical_system": "Ge-H-Na-O",
"density": 2.2285885286937415,
"density_atomic": 0.1085643658308972,
"volume": 1768.5360986593373,
"volume_molar": 5.547069440243634,
"formula_full": "Na24 Ge8 H88 O72",
"formula_reduced": "Na3GeH11O9",
"formula_anonymous": "AB3C9D11",
"energy": -1017.03926227,
"energy_per_atom": -5.297079490989583,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -967.57526227,
"band_gap": 3.8724,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0091536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:00.975000Z",
"spacegroup": 61
},
{
"id": "mp-24656",
"created_at": "2022-09-04T14:39:28.012565Z",
"structure_string": "Y8 H24 S24 O96\n1.0\n9.622959 0.000000 0.000000\n0.000000 12.176672 0.000000\n0.000000 0.000000 17.016445\nY H S O\n8 24 24 96\ndirect\n0.832877 0.606489 0.269030 Y\n0.332877 0.393511 0.230970 Y\n0.667123 0.106489 0.730970 Y\n0.167123 0.893511 0.769030 Y\n0.167123 0.393511 0.730970 Y\n0.667123 0.606489 0.769030 Y\n0.332877 0.893511 0.269030 Y\n0.832877 0.106489 0.230970 Y\n0.100819 0.759987 0.070495 H\n0.600819 0.240013 0.429505 H\n0.399181 0.259987 0.929505 H\n0.899181 0.740013 0.570495 H\n0.899181 0.240013 0.929505 H\n0.399181 0.759987 0.570495 H\n0.600819 0.740013 0.070495 H\n0.100819 0.259987 0.429505 H\n0.618041 0.420283 0.997293 H\n0.118041 0.579717 0.502707 H\n0.881959 0.920283 0.002707 H\n0.381959 0.079717 0.497293 H\n0.381959 0.579717 0.002707 H\n0.881959 0.420283 0.497293 H\n0.118041 0.079717 0.997293 H\n0.618041 0.920283 0.502707 H\n0.878478 0.421596 0.055799 H\n0.378478 0.578404 0.444201 H\n0.621522 0.921596 0.944201 H\n0.121522 0.078404 0.555799 H\n0.121522 0.578404 0.944201 H\n0.621522 0.421596 0.555799 H\n0.378478 0.078404 0.055799 H\n0.878478 0.921596 0.444201 H\n0.169560 0.658387 0.165858 S\n0.669560 0.341613 0.334142 S\n0.330440 0.158387 0.834142 S\n0.830440 0.841613 0.665858 S\n0.830440 0.341613 0.834142 S\n0.330440 0.658387 0.665858 S\n0.669560 0.841613 0.165858 S\n0.169560 0.158387 0.334142 S\n0.092775 0.483788 0.397636 S\n0.592775 0.516212 0.102364 S\n0.407225 0.983788 0.602364 S\n0.907225 0.016212 0.897636 S\n0.907225 0.516212 0.602364 S\n0.407225 0.483788 0.897636 S\n0.592775 0.016212 0.397636 S\n0.092775 0.983788 0.102364 S\n0.982948 0.363615 0.159266 S\n0.482948 0.636385 0.340734 S\n0.517052 0.863615 0.840734 S\n0.017052 0.136385 0.659266 S\n0.017052 0.636385 0.840734 S\n0.517052 0.363615 0.659266 S\n0.482948 0.136385 0.159266 S\n0.982948 0.863615 0.340734 S\n0.035661 0.666323 0.206731 O\n0.535661 0.333677 0.293269 O\n0.464339 0.166323 0.793269 O\n0.964339 0.833677 0.706731 O\n0.964339 0.333677 0.793269 O\n0.464339 0.666323 0.706731 O\n0.535661 0.833677 0.206731 O\n0.035661 0.166323 0.293269 O\n0.768739 0.759668 0.193825 O\n0.268739 0.240332 0.306175 O\n0.731261 0.259668 0.806175 O\n0.231261 0.740332 0.693825 O\n0.231261 0.240332 0.806175 O\n0.731261 0.759668 0.693825 O\n0.268739 0.740332 0.193825 O\n0.768739 0.259668 0.306175 O\n0.141543 0.684174 0.076333 O\n0.641543 0.315826 0.423667 O\n0.358457 0.184174 0.923667 O\n0.858457 0.815826 0.576333 O\n0.858457 0.315826 0.923667 O\n0.358457 0.684174 0.576333 O\n0.641543 0.815826 0.076333 O\n0.141543 0.184174 0.423667 O\n0.226872 0.547697 0.164077 O\n0.726872 0.452303 0.335923 O\n0.273128 0.047697 0.835923 O\n0.773128 0.952303 0.664077 O\n0.773128 0.452303 0.835923 O\n0.273128 0.547697 0.664077 O\n0.726872 0.952303 0.164077 O\n0.226872 0.047697 0.335923 O\n0.696520 0.545953 0.160534 O\n0.196520 0.454047 0.339466 O\n0.803480 0.045953 0.839466 O\n0.303480 0.954047 0.660534 O\n0.303480 0.454047 0.839466 O\n0.803480 0.545953 0.660534 O\n0.196520 0.954047 0.160534 O\n0.696520 0.045953 0.339466 O\n0.986988 0.559994 0.369395 O\n0.486988 0.440006 0.130605 O\n0.513012 0.059994 0.630605 O\n0.013012 0.940006 0.869395 O\n0.013012 0.440006 0.630605 O\n0.513012 0.559994 0.869395 O\n0.486988 0.940006 0.369395 O\n0.986988 0.059994 0.130605 O\n0.030170 0.388604 0.438033 O\n0.530170 0.611396 0.061967 O\n0.469830 0.888604 0.561967 O\n0.969830 0.111396 0.938033 O\n0.969830 0.611396 0.561967 O\n0.469830 0.388604 0.938033 O\n0.530170 0.111396 0.438033 O\n0.030170 0.888604 0.061967 O\n0.681613 0.450411 0.038951 O\n0.181613 0.549589 0.461049 O\n0.818387 0.950411 0.961049 O\n0.318387 0.049589 0.538951 O\n0.318387 0.549589 0.961049 O\n0.818387 0.450411 0.538951 O\n0.181613 0.049589 0.038951 O\n0.681613 0.950411 0.461049 O\n0.130099 0.335319 0.167542 O\n0.630099 0.664681 0.332458 O\n0.369901 0.835319 0.832458 O\n0.869901 0.164681 0.667542 O\n0.869901 0.664681 0.832458 O\n0.369901 0.335319 0.667542 O\n0.630099 0.164681 0.167542 O\n0.130099 0.835319 0.332458 O\n0.939109 0.445342 0.217379 O\n0.439109 0.554658 0.282621 O\n0.560891 0.945342 0.782621 O\n0.060891 0.054658 0.717379 O\n0.060891 0.554658 0.782621 O\n0.560891 0.445342 0.717379 O\n0.439109 0.054658 0.217379 O\n0.939109 0.945342 0.282621 O\n0.975751 0.417703 0.074839 O\n0.475751 0.582297 0.425161 O\n0.524249 0.917703 0.925161 O\n0.024249 0.082297 0.574839 O\n0.024249 0.582297 0.925161 O\n0.524249 0.417703 0.574839 O\n0.475751 0.082297 0.074839 O\n0.975751 0.917703 0.425161 O\n0.891787 0.267620 0.156778 O\n0.391787 0.732380 0.343222 O\n0.608213 0.767620 0.843222 O\n0.108213 0.232380 0.656778 O\n0.108213 0.732380 0.843222 O\n0.608213 0.267620 0.656778 O\n0.391787 0.232380 0.156778 O\n0.891787 0.767620 0.343222 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Y",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-Y",
"density": 2.532508064372182,
"density_atomic": 0.07623203449458474,
"volume": 1993.9124150070738,
"volume_molar": 7.899750806765878,
"formula_full": "Y8 H24 S24 O96",
"formula_reduced": "YH3(SO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -1016.73250407,
"energy_per_atom": -6.689029632039474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -950.78050407,
"band_gap": 5.288,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.036000Z",
"spacegroup": 61
},
{
"id": "mp-650928",
"created_at": "2022-09-04T14:39:46.707969Z",
"structure_string": "K12 Nb28 O76\n1.0\n6.588833 0.000000 0.000000\n1.275524 14.399546 0.000000\n0.678645 3.281123 19.174503\nK Nb O\n12 28 76\ndirect\n0.403934 0.134958 0.738469 K\n0.208854 0.728491 0.961446 K\n0.211220 0.414111 0.341550 K\n0.221882 0.257372 0.533773 K\n0.596066 0.865042 0.261531 K\n0.702906 0.409816 0.841691 K\n0.904032 0.139402 0.237545 K\n0.778118 0.742628 0.466227 K\n0.297094 0.590184 0.158309 K\n0.788780 0.585889 0.658450 K\n0.791146 0.271509 0.038554 K\n0.095968 0.860598 0.762455 K\n0.259503 0.606112 0.796924 Nb\n0.331119 0.312272 0.173742 Nb\n0.668881 0.687728 0.826258 Nb\n0.259725 0.919454 0.408918 Nb\n0.241633 0.081712 0.091157 Nb\n0.788409 0.465174 0.485561 Nb\n0.289567 0.462385 0.987577 Nb\n0.306604 0.992586 0.560998 Nb\n0.799056 0.151519 0.859321 Nb\n0.229073 0.241306 0.896229 Nb\n0.740497 0.393888 0.203076 Nb\n0.211591 0.534826 0.514439 Nb\n0.758367 0.918288 0.908843 Nb\n0.200944 0.848481 0.140679 Nb\n0.740275 0.080546 0.591082 Nb\n0.726502 0.243508 0.396041 Nb\n0.238319 0.387560 0.703108 Nb\n0.702584 0.846956 0.640336 Nb\n0.806214 0.994539 0.060677 Nb\n0.770927 0.758694 0.103771 Nb\n0.174580 0.688193 0.327558 Nb\n0.710433 0.537615 0.012423 Nb\n0.693396 0.007414 0.439002 Nb\n0.273498 0.756492 0.603959 Nb\n0.193786 0.005461 0.939323 Nb\n0.761681 0.612440 0.296892 Nb\n0.825420 0.311807 0.672442 Nb\n0.297416 0.153044 0.359664 Nb\n0.782017 0.532619 0.388425 O\n0.147409 0.954017 0.041309 O\n0.801237 0.217555 0.768977 O\n0.282365 0.530401 0.888564 O\n0.072877 0.755276 0.093190 O\n0.932405 0.093399 0.095852 O\n0.270632 0.693468 0.695414 O\n0.735417 0.815053 0.866681 O\n0.766535 0.695844 0.195964 O\n0.927123 0.244724 0.906810 O\n0.986637 0.654001 0.805657 O\n0.257129 0.028426 0.333211 O\n0.123072 0.277514 0.667957 O\n0.293830 0.377639 0.079763 O\n0.526244 0.185970 0.885130 O\n0.750771 0.501896 0.250279 O\n0.890113 0.564792 0.524283 O\n0.759079 0.026332 0.832905 O\n0.706170 0.622361 0.920237 O\n0.041012 0.040176 0.575080 O\n0.774634 0.338256 0.445828 O\n0.459951 0.958845 0.924605 O\n0.404290 0.411949 0.216388 O\n0.647646 0.952896 0.540852 O\n0.574935 0.754302 0.592231 O\n0.717635 0.469599 0.111436 O\n0.425065 0.245698 0.407769 O\n0.767017 0.874210 0.012833 O\n0.013363 0.345999 0.194343 O\n0.798123 0.377350 0.579505 O\n0.228089 0.816913 0.367076 O\n0.852591 0.045983 0.958691 O\n0.201877 0.622650 0.420495 O\n0.000000 0.500000 0.000000 O\n0.067595 0.906601 0.904148 O\n0.635630 0.107866 0.359206 O\n0.974500 0.812172 0.614049 O\n0.095051 0.590939 0.283303 O\n0.389947 0.565013 0.023693 O\n0.025500 0.187828 0.385951 O\n0.233465 0.304156 0.804036 O\n0.271775 0.337138 0.945713 O\n0.771911 0.183087 0.632924 O\n0.136898 0.105903 0.859362 O\n0.232983 0.125790 0.987167 O\n0.728225 0.662862 0.054287 O\n0.109887 0.435208 0.475717 O\n0.240921 0.973668 0.167095 O\n0.700040 0.780043 0.730771 O\n0.540049 0.041155 0.075395 O\n0.473756 0.814030 0.114870 O\n0.876928 0.722486 0.332043 O\n0.958988 0.959824 0.424920 O\n0.249229 0.498104 0.749721 O\n0.299960 0.219957 0.269229 O\n0.514368 0.342171 0.693535 O\n0.566986 0.908153 0.403382 O\n0.217983 0.467381 0.611575 O\n0.610053 0.434987 0.976307 O\n0.377080 0.720346 0.832132 O\n0.364370 0.892134 0.640794 O\n0.622920 0.279654 0.167868 O\n0.742871 0.971574 0.666789 O\n0.433014 0.091847 0.596618 O\n0.352354 0.047104 0.459148 O\n0.264583 0.184947 0.133319 O\n0.266453 0.874212 0.512517 O\n0.500000 0.500000 0.500000 O\n0.733547 0.125788 0.487483 O\n0.485632 0.657829 0.306465 O\n0.904949 0.409061 0.716697 O\n0.225366 0.661744 0.554172 O\n0.729368 0.306532 0.304586 O\n0.198763 0.782445 0.231023 O\n0.863102 0.894097 0.140638 O\n0.595710 0.588051 0.783612 O\n",
"nsites": 116,
"nelements": 3,
"elements": [
"K",
"Nb",
"O"
],
"chemical_system": "K-Nb-O",
"density": 3.9126571182454577,
"density_atomic": 0.06376414984047751,
"volume": 1819.2040557304372,
"volume_molar": 9.444399047216876,
"formula_full": "K12 Nb28 O76",
"formula_reduced": "K3Nb7O19",
"formula_anonymous": "A3B7C19",
"energy": -1016.29636309,
"energy_per_atom": -8.761175543879311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -964.08436309,
"band_gap": 2.005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0169497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.418000Z",
"spacegroup": 2
}
]
}