{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=63","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=61","results":[{"id":"mp-1096707","created_at":"2022-09-04T14:43:36.146734Z","structure_string":"Y2 Hg1 Pt1\n1.0\n-5.714323 6.244516 8.879777\n5.714323 -6.244516 8.879777\n5.714323 6.244516 -8.879777\nY Hg Pt\n2 1 1\ndirect\n0.000000 0.220799 0.220799 Y\n0.000000 0.779201 0.779201 Y\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pt\n","nsites":4,"nelements":3,"elements":["Y","Hg","Pt"],"chemical_system":"Hg-Pt-Y","density":0.7513565419719944,"density_atomic":0.0031559809482718504,"volume":1267.4347740249564,"volume_molar":190.81676533242697,"formula_full":"Y2 Hg1 Pt1","formula_reduced":"Y2HgPt","formula_anonymous":"ABC2","energy":-13.21873999,"energy_per_atom":-3.3046849975,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-13.21873999,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0031557,"is_theoretical":true,"updated_at":"2021-11-28T01:36:15.732000Z","spacegroup":71},{"id":"mp-1207543","created_at":"2022-09-04T14:43:20.487615Z","structure_string":"Zn20 Ge2 B16 Rh36\n1.0\n17.892312 0.000000 0.000000\n0.000000 17.892312 0.000000\n0.000000 0.000000 2.880888\nZn Ge B Rh\n20 2 16 36\ndirect\n0.550219 0.050219 0.000000 Zn\n0.449781 0.949781 0.000000 Zn\n0.050219 0.449781 0.000000 Zn\n0.949781 0.550219 0.000000 Zn\n0.032127 0.189901 0.000000 Zn\n0.967873 0.810099 0.000000 Zn\n0.189901 0.967873 0.000000 Zn\n0.532127 0.310099 0.000000 Zn\n0.810099 0.032127 0.000000 Zn\n0.467873 0.689901 0.000000 Zn\n0.689901 0.532127 0.000000 Zn\n0.310099 0.467873 0.000000 Zn\n0.209106 0.709106 0.000000 Zn\n0.790894 0.290894 0.000000 Zn\n0.709106 0.790894 0.000000 Zn\n0.290894 0.209106 0.000000 Zn\n0.668831 0.168831 0.000000 Zn\n0.331169 0.831169 0.000000 Zn\n0.168831 0.331169 0.000000 Zn\n0.831169 0.668831 0.000000 Zn\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.334242 0.038962 0.000000 B\n0.665758 0.961038 0.000000 B\n0.038962 0.665758 0.000000 B\n0.834242 0.461038 0.000000 B\n0.961038 0.334242 0.000000 B\n0.165758 0.538962 0.000000 B\n0.538962 0.834242 0.000000 B\n0.461038 0.165758 0.000000 B\n0.167442 0.124479 0.000000 B\n0.832558 0.875521 0.000000 B\n0.124479 0.832558 0.000000 B\n0.667442 0.375521 0.000000 B\n0.875521 0.167442 0.000000 B\n0.332558 0.624479 0.000000 B\n0.624479 0.667442 0.000000 B\n0.375521 0.332558 0.000000 B\n0.254627 0.087328 0.500000 Rh\n0.745373 0.912672 0.500000 Rh\n0.087328 0.745373 0.500000 Rh\n0.754627 0.412672 0.500000 Rh\n0.912672 0.254627 0.500000 Rh\n0.245373 0.587328 0.500000 Rh\n0.587328 0.754627 0.500000 Rh\n0.412672 0.245373 0.500000 Rh\n0.047675 0.325707 0.500000 Rh\n0.952325 0.674293 0.500000 Rh\n0.325707 0.952325 0.500000 Rh\n0.547675 0.174293 0.500000 Rh\n0.674293 0.047675 0.500000 Rh\n0.452325 0.825707 0.500000 Rh\n0.825707 0.547675 0.500000 Rh\n0.174293 0.452325 0.500000 Rh\n0.159800 0.210601 0.500000 Rh\n0.840200 0.789399 0.500000 Rh\n0.210601 0.840200 0.500000 Rh\n0.659800 0.289399 0.500000 Rh\n0.789399 0.159800 0.500000 Rh\n0.340200 0.710601 0.500000 Rh\n0.710601 0.659800 0.500000 Rh\n0.289399 0.340200 0.500000 Rh\n0.097371 0.066508 0.500000 Rh\n0.902629 0.933492 0.500000 Rh\n0.066508 0.902629 0.500000 Rh\n0.597371 0.433492 0.500000 Rh\n0.933492 0.097371 0.500000 Rh\n0.402629 0.566508 0.500000 Rh\n0.566508 0.597371 0.500000 Rh\n0.433492 0.402629 0.500000 Rh\n0.082369 0.582369 0.500000 Rh\n0.917631 0.417631 0.500000 Rh\n0.582369 0.917631 0.500000 Rh\n0.417631 0.082369 0.500000 Rh\n","nsites":74,"nelements":4,"elements":["Zn","Ge","B","Rh"],"chemical_system":"B-Ge-Rh-Zn","density":9.598453161157261,"density_atomic":0.08023658199460246,"volume":922.2725863992812,"volume_molar":7.5054801816023415,"formula_full":"Zn20 Ge2 B16 Rh36","formula_reduced":"Zn10Ge(B4Rh9)2","formula_anonymous":"AB8C10D18","energy":-438.40898645,"energy_per_atom":-5.924445762837838,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-438.40898645,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013818,"is_theoretical":true,"updated_at":"2021-11-28T01:36:07.300000Z","spacegroup":127},{"id":"mp-1185919","created_at":"2022-09-04T14:43:19.379352Z","structure_string":"Mg2 Pb2\n1.0\n1.733655 5.834504 0.000000\n-1.733655 5.834504 0.000000\n0.000000 1.597005 5.281100\nMg Pb\n2 2\ndirect\n0.128248 0.128248 0.699513 Mg\n0.871752 0.871752 0.300487 Mg\n0.381629 0.381629 0.788680 Pb\n0.618371 0.618371 0.211320 Pb\n","nsites":4,"nelements":2,"elements":["Mg","Pb"],"chemical_system":"Mg-Pb","density":7.196452500329756,"density_atomic":0.0374402712205926,"volume":106.83683289665787,"volume_molar":16.084661151406802,"formula_full":"Mg2 Pb2","formula_reduced":"MgPb","formula_anonymous":"AB","energy":-10.69702996,"energy_per_atom":-2.67425749,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-10.69702996,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003592,"is_theoretical":true,"updated_at":"2021-11-28T01:36:13.843000Z","spacegroup":12},{"id":"mp-1211890","created_at":"2022-09-04T14:43:18.837066Z","structure_string":"K12 Y4 Cl24\n1.0\n7.818685 0.000000 0.000000\n0.000000 12.681648 0.000000\n0.000000 4.214979 12.546254\nK Y Cl\n12 4 24\ndirect\n0.435221 0.734376 0.314775 K\n0.564779 0.265624 0.685225 K\n0.935221 0.765624 0.685225 K\n0.064779 0.234376 0.314775 K\n0.967842 0.640460 0.098735 K\n0.032158 0.359540 0.901265 K\n0.467842 0.859540 0.901265 K\n0.532158 0.140460 0.098735 K\n0.934829 0.887283 0.320151 K\n0.065171 0.112717 0.679849 K\n0.434829 0.612717 0.679849 K\n0.565171 0.387283 0.320151 K\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.498386 0.629202 0.119251 Cl\n0.501614 0.370798 0.880749 Cl\n0.998386 0.870798 0.880749 Cl\n0.001614 0.129202 0.119251 Cl\n0.291135 0.995081 0.344939 Cl\n0.708865 0.004919 0.655061 Cl\n0.791135 0.504919 0.655061 Cl\n0.208865 0.495081 0.344939 Cl\n0.784499 0.607894 0.346923 Cl\n0.215501 0.392106 0.653077 Cl\n0.284499 0.892106 0.653077 Cl\n0.715501 0.107894 0.346923 Cl\n0.642560 0.808471 0.499922 Cl\n0.357440 0.191529 0.500078 Cl\n0.142560 0.691529 0.500078 Cl\n0.857440 0.308471 0.499922 Cl\n0.181554 0.845410 0.138582 Cl\n0.818446 0.154590 0.861418 Cl\n0.681554 0.654590 0.861418 Cl\n0.318446 0.345410 0.138582 Cl\n0.716208 0.903281 0.102028 Cl\n0.283792 0.096719 0.897972 Cl\n0.216208 0.596719 0.897972 Cl\n0.783792 0.403281 0.102028 Cl\n","nsites":40,"nelements":3,"elements":["K","Y","Cl"],"chemical_system":"Cl-K-Y","density":2.236739468166251,"density_atomic":0.03215411085180511,"volume":1244.0088977846647,"volume_molar":18.728991722879258,"formula_full":"K12 Y4 Cl24","formula_reduced":"K3YCl6","formula_anonymous":"AB3C6","energy":-183.10044172,"energy_per_atom":-4.5775110429999994,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-168.36444172,"band_gap":5.0477,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0036064,"is_theoretical":true,"updated_at":"2021-11-28T01:36:06.873000Z","spacegroup":14},{"id":"mp-1227183","created_at":"2022-09-04T14:43:19.381548Z","structure_string":"Ca5 Si6 O18\n1.0\n6.720307 0.000000 0.000000\n-2.658742 6.173404 0.000000\n-1.422227 -1.155991 9.442731\nCa Si O\n5 6 18\ndirect\n0.531264 0.275420 0.110222 Ca\n0.469344 0.725053 0.890902 Ca\n0.045213 0.044281 0.499085 Ca\n0.036950 0.766166 0.114726 Ca\n0.962578 0.233747 0.883962 Ca\n0.699922 0.341220 0.564851 Si\n0.300317 0.659038 0.435369 Si\n0.968332 0.745489 0.783274 Si\n0.029756 0.255333 0.214605 Si\n0.398297 0.170599 0.778599 Si\n0.603543 0.828456 0.223450 Si\n0.854028 0.212670 0.610496 O\n0.147191 0.788311 0.388963 O\n0.574502 0.104607 0.873370 O\n0.428665 0.896965 0.127581 O\n0.347648 0.349426 0.869007 O\n0.652808 0.650463 0.130947 O\n0.839597 0.843741 0.877079 O\n0.161376 0.157644 0.123379 O\n0.352934 0.674212 0.608671 O\n0.645557 0.323652 0.390591 O\n0.457720 0.237780 0.620686 O\n0.536356 0.757065 0.377294 O\n0.814873 0.599390 0.633338 O\n0.179908 0.394561 0.369178 O\n0.153356 0.959096 0.722977 O\n0.847712 0.041918 0.276606 O\n0.086198 0.619466 0.880160 O\n0.915053 0.383232 0.118629 O\n","nsites":29,"nelements":3,"elements":["Ca","Si","O"],"chemical_system":"Ca-O-Si","density":2.7844009449713285,"density_atomic":0.07402638947942783,"volume":391.75218734744846,"volume_molar":8.13512694911802,"formula_full":"Ca5 Si6 O18","formula_reduced":"Ca5(SiO3)6","formula_anonymous":"A5B6C18","energy":-225.03392444,"energy_per_atom":-7.759790497931034,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-212.66792444,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9737886,"is_theoretical":true,"updated_at":"2021-11-28T01:36:10.080000Z","spacegroup":1},{"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-1208214","created_at":"2022-09-04T14:43:20.507987Z","structure_string":"Tm8 S12 O48\n1.0\n9.213536 0.000000 0.000000\n0.000000 9.331822 0.000000\n0.000000 0.000000 12.802091\nTm S O\n8 12 48\ndirect\n0.251308 0.465944 0.116858 Tm\n0.748692 0.534056 0.883142 Tm\n0.248692 0.965944 0.383142 Tm\n0.251308 0.034056 0.883142 Tm\n0.751308 0.034056 0.616858 Tm\n0.748692 0.965944 0.116858 Tm\n0.248692 0.534056 0.616858 Tm\n0.751308 0.465944 0.383142 Tm\n0.528715 0.250000 0.000000 S\n0.471285 0.750000 0.000000 S\n0.971285 0.750000 0.500000 S\n0.028715 0.250000 0.500000 S\n0.105170 0.117747 0.144535 S\n0.894830 0.882253 0.855465 S\n0.394830 0.617747 0.355465 S\n0.105170 0.382253 0.855465 S\n0.605170 0.382253 0.644535 S\n0.894830 0.617747 0.144535 S\n0.394830 0.882253 0.644535 S\n0.605170 0.117747 0.355465 S\n0.167234 0.079161 0.041717 O\n0.832766 0.920839 0.958283 O\n0.332766 0.579161 0.458283 O\n0.167234 0.420839 0.958283 O\n0.667234 0.420839 0.541717 O\n0.832766 0.579161 0.041717 O\n0.332766 0.920839 0.541717 O\n0.667234 0.079161 0.458283 O\n0.170105 0.024952 0.226031 O\n0.829895 0.975048 0.773969 O\n0.329895 0.524952 0.273969 O\n0.170105 0.475048 0.773969 O\n0.670105 0.475048 0.726031 O\n0.829895 0.524952 0.226031 O\n0.329895 0.975048 0.726031 O\n0.670105 0.024952 0.273969 O\n0.122085 0.145107 0.445576 O\n0.877915 0.854893 0.554424 O\n0.377915 0.645107 0.054424 O\n0.122085 0.354893 0.554424 O\n0.622085 0.354893 0.945576 O\n0.877915 0.645107 0.445576 O\n0.377915 0.854893 0.945576 O\n0.622085 0.145107 0.054424 O\n0.136361 0.270147 0.169026 O\n0.863639 0.729853 0.830974 O\n0.363639 0.770147 0.330974 O\n0.136361 0.229853 0.830974 O\n0.636361 0.229853 0.669026 O\n0.863639 0.770147 0.169026 O\n0.363639 0.729853 0.669026 O\n0.636361 0.270147 0.330974 O\n0.436396 0.323530 0.078176 O\n0.563604 0.676470 0.921824 O\n0.063604 0.823530 0.421824 O\n0.436396 0.176470 0.921824 O\n0.936396 0.176470 0.578176 O\n0.563604 0.823530 0.078176 O\n0.063604 0.676470 0.578176 O\n0.936396 0.323530 0.421824 O\n0.445895 0.096633 0.357587 O\n0.554105 0.903367 0.642413 O\n0.054105 0.596633 0.142413 O\n0.445895 0.403367 0.642413 O\n0.945895 0.403367 0.857587 O\n0.554105 0.596633 0.357587 O\n0.054105 0.903367 0.857587 O\n0.945895 0.096633 0.142413 O\n","nsites":68,"nelements":3,"elements":["Tm","S","O"],"chemical_system":"O-S-Tm","density":3.7778849696036496,"density_atomic":0.06177819560491926,"volume":1100.7119799171555,"volume_molar":9.748003645999122,"formula_full":"Tm8 S12 O48","formula_reduced":"Tm2(SO4)3","formula_anonymous":"A2B3C12","energy":-504.96738579,"energy_per_atom":-7.4259909675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-471.99138579,"band_gap":5.866099999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":4.96e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:06.067000Z","spacegroup":60},{"id":"mp-759598","created_at":"2022-09-04T14:43:20.510987Z","structure_string":"K8 Li13 Fe4 O16\n1.0\n5.698355 0.000000 0.000000\n-0.463612 -8.800961 0.000000\n-1.456781 0.060597 -10.857464\nK Li Fe O\n8 13 4 16\ndirect\n0.102861 0.002980 0.855735 K\n0.142245 0.751049 0.393387 K\n0.421903 0.505156 0.657908 K\n0.332863 0.247323 0.146075 K\n0.625283 0.761408 0.884636 K\n0.612336 0.559258 0.306830 K\n0.858905 0.940329 0.181889 K\n0.871396 0.252755 0.647126 K\n0.099597 0.749322 0.695947 Li\n0.972462 0.474127 0.486204 Li\n0.326162 0.477836 0.928606 Li\n0.199255 0.996112 0.571339 Li\n0.081233 0.478284 0.191185 Li\n0.424237 0.257314 0.810152 Li\n0.418754 0.983461 0.300043 Li\n0.571004 0.017204 0.702453 Li\n0.529028 0.048360 0.018046 Li\n0.936903 0.514635 0.835214 Li\n0.696769 0.502577 0.059066 Li\n0.806848 0.030863 0.440453 Li\n0.890688 0.247137 0.298324 Li\n0.680052 0.793689 0.557446 Fe\n0.841471 0.273200 0.948718 Fe\n0.200514 0.716255 0.056690 Fe\n0.330569 0.225687 0.443870 Fe\n0.116823 0.318628 0.857636 O\n0.134762 0.696042 0.879140 O\n0.126379 0.058233 0.381319 O\n0.159453 0.404871 0.378237 O\n0.399204 0.818176 0.632736 O\n0.338111 0.921154 0.105485 O\n0.372954 0.197131 0.616920 O\n0.631559 0.451942 0.875183 O\n0.370646 0.539316 0.100170 O\n0.622936 0.082847 0.871168 O\n0.614332 0.199833 0.376409 O\n0.623608 0.840173 0.388011 O\n0.855905 0.609794 0.584337 O\n0.889039 0.954382 0.625465 O\n0.830939 0.284205 0.126218 O\n0.933153 0.661627 0.139280 O\n","nsites":41,"nelements":4,"elements":["K","Li","Fe","O"],"chemical_system":"Fe-K-Li-O","density":2.690924918935974,"density_atomic":0.07529668569638848,"volume":544.5126783577211,"volume_molar":7.997882913840981,"formula_full":"K8 Li13 Fe4 O16","formula_reduced":"K8Li13(FeO4)4","formula_anonymous":"A4B8C13D16","energy":-220.7479327,"energy_per_atom":-5.384095919512196,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-200.7319327,"band_gap":1.7423999999999995,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":18.9853,"is_theoretical":true,"updated_at":"2021-11-28T01:36:11.723000Z","spacegroup":1},{"id":"mp-780722","created_at":"2022-09-04T14:43:20.584353Z","structure_string":"Y6 N2 O5\n1.0\n2.392790 5.434201 0.000000\n-2.392790 5.434201 0.000000\n0.000000 1.112523 7.532745\nY N O\n6 2 5\ndirect\n0.291144 0.291144 0.138941 Y\n0.565789 0.565789 0.283382 Y\n0.145613 0.145613 0.576633 Y\n0.854387 0.854387 0.423367 Y\n0.708856 0.708856 0.861059 Y\n0.434211 0.434211 0.716618 Y\n0.357510 0.357510 0.424813 N\n0.642490 0.642490 0.575187 N\n0.079102 0.079102 0.298197 O\n0.500000 0.500000 0.000000 O\n0.771410 0.771410 0.145729 O\n0.920898 0.920898 0.701803 O\n0.228590 0.228590 0.854271 O\n","nsites":13,"nelements":3,"elements":["Y","N","O"],"chemical_system":"N-O-Y","density":5.437325290090009,"density_atomic":0.066362052186802,"volume":195.89508720143866,"volume_molar":9.074675302457985,"formula_full":"Y6 N2 O5","formula_reduced":"Y6N2O5","formula_anonymous":"A2B5C6","energy":-118.9261152,"energy_per_atom":-9.148162707692308,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-115.4911152,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0032443,"is_theoretical":true,"updated_at":"2021-11-28T01:36:13.012000Z","spacegroup":12},{"id":"mp-1027865","created_at":"2022-09-04T14:43:20.510775Z","structure_string":"Sr1 Mg14 Fe1\n1.0\n6.381416 -0.000000 -0.000000\n-3.190708 5.526467 0.000000\n-0.000000 0.000000 10.316283\nSr Mg Fe\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Sr\n0.154734 0.827366 0.125000 Mg\n0.179733 0.839866 0.625000 Mg\n0.672634 0.345266 0.125000 Mg\n0.660134 0.320267 0.625000 Mg\n0.672634 0.827366 0.125000 Mg\n0.660134 0.839866 0.625000 Mg\n0.328586 0.171414 0.345520 Mg\n0.328586 0.171414 0.904480 Mg\n0.328586 0.657174 0.345520 Mg\n0.328586 0.657174 0.904480 Mg\n0.842826 0.171414 0.345520 Mg\n0.842826 0.171414 0.904480 Mg\n0.833333 0.666667 0.387213 Mg\n0.833333 0.666667 0.862787 Mg\n0.166667 0.333333 0.125000 Fe\n","nsites":16,"nelements":3,"elements":["Sr","Mg","Fe"],"chemical_system":"Fe-Mg-Sr","density":2.207845725103376,"density_atomic":0.043977657973995166,"volume":363.8211022847353,"volume_molar":13.693636808856459,"formula_full":"Sr1 Mg14 Fe1","formula_reduced":"SrMg14Fe","formula_anonymous":"ABC14","energy":-29.68910107,"energy_per_atom":-1.855568816875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.68910107,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0034502,"is_theoretical":true,"updated_at":"2021-11-28T01:36:19.552000Z","spacegroup":187},{"id":"mp-34584","created_at":"2022-09-04T14:43:20.517882Z","structure_string":"Zr16 N8 O20\n1.0\n8.874555 0.000000 0.000000\n-2.933799 8.399197 0.000000\n-2.979794 -4.164149 7.286873\nZr N O\n16 8 20\ndirect\n0.524469 0.794246 0.794291 Zr\n0.257093 0.507335 0.298332 Zr\n0.542789 0.501879 0.035361 Zr\n0.741820 0.740432 0.524827 Zr\n0.288435 0.047336 0.797366 Zr\n0.999194 0.005203 0.999601 Zr\n0.774471 0.259656 0.987115 Zr\n0.012721 0.731527 0.219900 Zr\n0.225313 0.216545 0.498536 Zr\n0.757578 0.957983 0.248984 Zr\n0.492550 0.986764 0.493762 Zr\n0.992800 0.206853 0.722318 Zr\n0.285296 0.786062 0.023765 Zr\n0.794983 0.497238 0.753933 Zr\n0.499360 0.267909 0.285361 Zr\n0.035681 0.493971 0.542967 Zr\n0.999705 0.968668 0.739204 N\n0.287779 0.283037 0.785038 N\n0.266119 0.732299 0.235537 N\n0.754784 0.500737 0.981106 N\n0.501124 0.719568 0.002932 N\n0.979337 0.227211 0.480215 N\n0.782535 0.497319 0.499067 N\n0.771588 0.033718 0.032292 N\n0.250795 0.769612 0.747723 O\n0.275208 0.027915 0.028144 O\n0.798520 0.737270 0.298948 O\n0.560348 0.263784 0.063017 O\n0.004615 0.499078 0.288667 O\n0.501135 0.757941 0.529709 O\n0.227242 0.964087 0.504645 O\n0.728905 0.964349 0.485467 O\n0.476569 0.498960 0.248743 O\n0.517506 0.029020 0.762879 O\n0.002049 0.970688 0.240926 O\n0.042814 0.286829 0.009619 O\n0.019990 0.759342 0.987112 O\n0.765751 0.237718 0.734462 O\n0.500180 0.265660 0.534037 O\n0.722911 0.717480 0.761602 O\n0.058921 0.503261 0.797484 O\n0.539215 0.039207 0.271359 O\n0.294774 0.499942 0.553814 O\n0.239629 0.244364 0.264431 O\n","nsites":44,"nelements":3,"elements":["Zr","N","O"],"chemical_system":"N-O-Zr","density":5.783073699288972,"density_atomic":0.08100785322437619,"volume":543.1572156112871,"volume_molar":7.434020925501911,"formula_full":"Zr16 N8 O20","formula_reduced":"Zr4N2O5","formula_anonymous":"A2B4C5","energy":-440.05084596,"energy_per_atom":-10.00115559,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-423.42284596,"band_gap":2.3774,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0050968,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.898000Z","spacegroup":1},{"id":"mp-1184288","created_at":"2022-09-04T14:43:21.620317Z","structure_string":"Eu2 Zn1 Cd1\n1.0\n0.000000 3.902430 3.902430\n3.902430 0.000000 3.902430\n3.902430 3.902430 0.000000\nEu Zn Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Cd\n","nsites":4,"nelements":3,"elements":["Eu","Zn","Cd"],"chemical_system":"Cd-Eu-Zn","density":6.730288131100714,"density_atomic":0.03365306549885201,"volume":118.8599000033578,"volume_molar":17.89477621349363,"formula_full":"Eu2 Zn1 Cd1","formula_reduced":"Eu2ZnCd","formula_anonymous":"ABC2","energy":-23.91176135,"energy_per_atom":-5.9779403375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-23.91176135,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.1449102,"is_theoretical":true,"updated_at":"2021-11-28T01:36:19.191000Z","spacegroup":225}]}