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=-formula_reduced&page=10363",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=10361",
"results": [
{
"id": "mp-1196668",
"created_at": "2022-09-04T14:45:32.147699Z",
"structure_string": "Ce2 P8 H100 C24 Cl6 O22\n1.0\n10.540767 -0.066548 1.377752\n2.592295 10.355965 3.775536\n-0.010185 -0.086665 16.147112\nCe P H C Cl O\n2 8 100 24 6 22\ndirect\n0.825725 0.552526 0.762166 Ce\n0.174275 0.447474 0.237834 Ce\n0.542411 0.467062 0.692574 P\n0.457589 0.532938 0.307426 P\n0.863667 0.719177 0.919794 P\n0.136333 0.280823 0.080206 P\n0.780921 0.869903 0.571760 P\n0.219079 0.130097 0.428240 P\n0.025390 0.217955 0.779055 P\n0.974610 0.782045 0.220945 P\n0.539671 0.628212 0.553849 H\n0.460329 0.371788 0.446151 H\n0.377913 0.609651 0.593697 H\n0.622087 0.390349 0.406303 H\n0.456967 0.695268 0.638860 H\n0.543033 0.304732 0.361140 H\n0.468799 0.353512 0.835663 H\n0.531201 0.646488 0.164337 H\n0.417593 0.524413 0.814742 H\n0.582407 0.475587 0.185258 H\n0.335338 0.446958 0.765454 H\n0.664662 0.553042 0.234546 H\n0.583722 0.246533 0.695922 H\n0.416278 0.753467 0.304078 H\n0.446792 0.346358 0.631662 H\n0.553208 0.653642 0.368338 H\n0.610630 0.351718 0.587911 H\n0.389370 0.648282 0.412089 H\n0.724827 0.884038 0.812754 H\n0.275173 0.115962 0.187246 H\n0.800345 0.949815 0.874685 H\n0.199655 0.050185 0.125315 H\n0.894039 0.888178 0.789934 H\n0.105961 0.111822 0.210066 H\n0.089253 0.719623 0.910421 H\n0.910747 0.280377 0.089579 H\n0.000256 0.791525 0.990757 H\n0.999744 0.208475 0.009243 H\n0.040905 0.620523 0.016007 H\n0.959095 0.379477 0.983993 H\n0.648343 0.713407 0.985892 H\n0.351657 0.286593 0.014108 H\n0.774415 0.618155 0.061261 H\n0.225585 0.381845 0.938739 H\n0.731585 0.790201 0.034469 H\n0.268415 0.209799 0.965531 H\n0.795802 0.048412 0.616712 H\n0.204198 0.951588 0.383288 H\n0.731946 0.100488 0.509946 H\n0.268054 0.899512 0.490054 H\n0.630369 0.047160 0.606602 H\n0.369631 0.952840 0.393398 H\n0.008857 0.866410 0.552909 H\n0.991143 0.133590 0.447091 H\n0.970583 0.761410 0.503763 H\n0.029417 0.238590 0.496237 H\n0.928622 0.932679 0.450050 H\n0.071378 0.067321 0.549950 H\n0.570778 0.870450 0.533919 H\n0.429222 0.129550 0.466081 H\n0.667222 0.935603 0.438389 H\n0.332778 0.064397 0.561611 H\n0.698474 0.764924 0.490215 H\n0.301526 0.235076 0.509785 H\n0.962515 0.071195 0.913026 H\n0.037484 0.928805 0.086974 H\n0.088901 0.992188 0.849788 H\n0.911099 0.007812 0.150212 H\n0.129959 0.078733 0.912737 H\n0.870041 0.921267 0.087263 H\n0.823638 0.185338 0.752030 H\n0.176362 0.814662 0.247970 H\n0.900847 0.267126 0.652409 H\n0.099153 0.732874 0.347591 H\n0.961999 0.096284 0.702874 H\n0.038001 0.903716 0.297126 H\n0.170481 0.301915 0.659947 H\n0.829519 0.698085 0.340053 H\n0.252778 0.216034 0.760525 H\n0.747222 0.783966 0.239475 H\n0.209291 0.127808 0.699544 H\n0.790709 0.872192 0.300456 H\n0.699820 0.333014 0.906918 H\n0.300180 0.666986 0.093082 H\n0.713295 0.416851 0.962616 H\n0.286705 0.583149 0.037384 H\n0.111193 0.582965 0.665777 H\n0.888807 0.417035 0.334223 H\n0.092751 0.673046 0.724756 H\n0.907249 0.326954 0.275244 H\n0.999561 0.525440 0.586348 H\n0.000439 0.474560 0.413652 H\n0.864306 0.505593 0.569022 H\n0.135694 0.494407 0.430978 H\n0.567418 0.782687 0.761941 H\n0.432582 0.217313 0.238059 H\n0.532940 0.672271 0.841821 H\n0.467060 0.327729 0.158179 H\n0.304977 0.750004 0.846830 H\n0.695023 0.249996 0.153170 H\n0.354282 0.764540 0.930318 H\n0.645718 0.235460 0.069682 H\n0.379865 0.916917 0.725083 H\n0.620135 0.083083 0.274917 H\n0.459020 0.975020 0.772253 H\n0.540980 0.024980 0.227747 H\n0.580578 0.018546 0.079298 H\n0.419422 0.981454 0.920702 H\n0.476087 0.937386 0.112989 H\n0.523913 0.062614 0.887011 H\n0.472003 0.615197 0.611766 C\n0.527997 0.384803 0.388234 C\n0.430036 0.446009 0.786451 C\n0.569964 0.553991 0.213549 C\n0.546295 0.340136 0.647564 C\n0.453705 0.659864 0.352436 C\n0.815938 0.876083 0.841425 C\n0.184062 0.123917 0.158575 C\n0.013098 0.712004 0.963479 C\n0.986902 0.287996 0.036521 C\n0.742668 0.709028 0.008930 C\n0.257332 0.290972 0.991070 C\n0.729777 0.032645 0.576593 C\n0.270223 0.967355 0.423407 C\n0.937588 0.856378 0.513669 C\n0.062412 0.143622 0.486331 C\n0.668592 0.859078 0.501557 C\n0.331408 0.140922 0.498443 C\n0.054169 0.076642 0.873413 C\n0.945831 0.923358 0.126587 C\n0.917177 0.189004 0.714666 C\n0.082823 0.810996 0.285334 C\n0.179312 0.216516 0.718330 C\n0.820688 0.783484 0.281670 C\n0.337211 0.865075 0.041354 Cl\n0.662789 0.134925 0.958646 Cl\n0.191844 0.529047 0.544354 Cl\n0.808156 0.470953 0.455646 Cl\n0.193496 0.844854 0.726895 Cl\n0.806504 0.155146 0.273105 Cl\n0.678831 0.463867 0.714400 O\n0.321169 0.536133 0.285600 O\n0.880862 0.610522 0.879748 O\n0.119138 0.389478 0.120252 O\n0.782608 0.771606 0.662394 O\n0.217392 0.228394 0.337606 O\n0.969975 0.341496 0.803436 O\n0.030025 0.658504 0.196564 O\n0.712194 0.418835 0.901841 O\n0.287806 0.581165 0.098158 O\n0.064175 0.600310 0.719196 O\n0.935825 0.399690 0.280804 O\n0.909028 0.524810 0.611458 O\n0.090972 0.475190 0.388542 O\n0.603417 0.691613 0.797098 O\n0.396583 0.308387 0.202902 O\n0.361074 0.702785 0.897794 O\n0.638926 0.297215 0.102206 O\n0.464206 0.939258 0.723031 O\n0.535794 0.060742 0.276969 O\n0.543128 0.965304 0.133724 O\n0.456872 0.034696 0.866276 O\n",
"nsites": 162,
"nelements": 6,
"elements": [
"Ce",
"P",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Ce-Cl-H-O-P",
"density": 1.391171766708662,
"density_atomic": 0.09159328154330164,
"volume": 1768.6886774922775,
"volume_molar": 6.574871713874531,
"formula_full": "Ce2 P8 H100 C24 Cl6 O22",
"formula_reduced": "CeP4H50C12Cl3O11",
"formula_anonymous": "AB3C4D11E12F50",
"energy": -862.32605629,
"energy_per_atom": -5.323000347469136,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -843.52805629,
"band_gap": 0.2078999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.603000Z",
"spacegroup": 2
},
{
"id": "mp-662607",
"created_at": "2022-09-04T14:41:04.730827Z",
"structure_string": "Ce4 P16 Cl52 O52\n1.0\n14.945837 0.000000 0.000000\n0.000000 11.335033 0.000000\n0.000000 9.332395 16.870251\nCe P Cl O\n4 16 52 52\ndirect\n0.201947 0.400709 0.534839 Ce\n0.701947 0.599291 0.965161 Ce\n0.798053 0.599291 0.465161 Ce\n0.298053 0.400709 0.034839 Ce\n0.353051 0.581312 0.340903 P\n0.887505 0.773104 0.584407 P\n0.537906 0.345248 0.121341 P\n0.037906 0.654752 0.378659 P\n0.962094 0.345248 0.621341 P\n0.387505 0.226896 0.915593 P\n0.612495 0.773104 0.084407 P\n0.894468 0.855379 0.950232 P\n0.146949 0.581312 0.840903 P\n0.646949 0.418688 0.659097 P\n0.112495 0.226896 0.415593 P\n0.853051 0.418688 0.159097 P\n0.462094 0.654752 0.878659 P\n0.105532 0.144621 0.049768 P\n0.394468 0.144621 0.549768 P\n0.605532 0.855379 0.450232 P\n0.544401 0.326687 0.231681 Cl\n0.491442 0.897451 0.389951 Cl\n0.358672 0.354334 0.803424 Cl\n0.427994 0.184703 0.439617 Cl\n0.779066 0.841863 0.283193 Cl\n0.979771 0.428450 0.124049 Cl\n0.991442 0.102549 0.110049 Cl\n0.141328 0.354334 0.303424 Cl\n0.286969 0.648023 0.555853 Cl\n0.318932 0.775526 0.292205 Cl\n0.934841 0.156129 0.642279 Cl\n0.927994 0.815297 0.060383 Cl\n0.356803 0.537762 0.252498 Cl\n0.065159 0.843871 0.357721 Cl\n0.713031 0.351977 0.444147 Cl\n0.565159 0.156129 0.142279 Cl\n0.979282 0.224504 0.421824 Cl\n0.329732 0.969315 0.594121 Cl\n0.072006 0.184703 0.939617 Cl\n0.479282 0.775496 0.078176 Cl\n0.520229 0.428450 0.624049 Cl\n0.020718 0.775496 0.578176 Cl\n0.508558 0.102549 0.610049 Cl\n0.520718 0.224504 0.921824 Cl\n0.213031 0.648023 0.055853 Cl\n0.856803 0.462238 0.247502 Cl\n0.818932 0.224474 0.207795 Cl\n0.829732 0.030685 0.905879 Cl\n0.670268 0.030685 0.405879 Cl\n0.143197 0.537762 0.752498 Cl\n0.681068 0.224474 0.707795 Cl\n0.279066 0.158137 0.216807 Cl\n0.220934 0.158137 0.716807 Cl\n0.020229 0.571550 0.875951 Cl\n0.572006 0.815297 0.560383 Cl\n0.955599 0.326687 0.731681 Cl\n0.170268 0.969315 0.094121 Cl\n0.348494 0.047164 0.932397 Cl\n0.008558 0.897451 0.889951 Cl\n0.455599 0.673313 0.768319 Cl\n0.643197 0.462238 0.747502 Cl\n0.044401 0.673313 0.268319 Cl\n0.181068 0.775526 0.792205 Cl\n0.720934 0.841863 0.783193 Cl\n0.151506 0.047164 0.432397 Cl\n0.786969 0.351977 0.944147 Cl\n0.479771 0.571550 0.375951 Cl\n0.651506 0.952836 0.067603 Cl\n0.641328 0.645666 0.196576 Cl\n0.848494 0.952836 0.567603 Cl\n0.858672 0.645666 0.696576 Cl\n0.434841 0.843871 0.857721 Cl\n0.656121 0.743723 0.449250 O\n0.173027 0.633227 0.127566 O\n0.342994 0.123970 0.279458 O\n0.343879 0.256277 0.550750 O\n0.210163 0.785940 0.993755 O\n0.254812 0.304755 0.180663 O\n0.692644 0.401409 0.929781 O\n0.887081 0.436323 0.573502 O\n0.699518 0.923279 0.254976 O\n0.333212 0.559216 0.529444 O\n0.387081 0.563677 0.926498 O\n0.657006 0.876030 0.720542 O\n0.791642 0.509570 0.095198 O\n0.112919 0.563677 0.426498 O\n0.710163 0.214060 0.506245 O\n0.192644 0.598591 0.570219 O\n0.443824 0.381118 0.091321 O\n0.300482 0.076721 0.745024 O\n0.157006 0.123970 0.779458 O\n0.807356 0.401409 0.429781 O\n0.180605 0.144755 0.650467 O\n0.199518 0.076721 0.245024 O\n0.673027 0.366773 0.372434 O\n0.833212 0.440784 0.970556 O\n0.346029 0.260485 0.973829 O\n0.307356 0.598591 0.070219 O\n0.653971 0.739515 0.026171 O\n0.745188 0.695245 0.819337 O\n0.289837 0.785940 0.493755 O\n0.666788 0.440784 0.470556 O\n0.789837 0.214060 0.006245 O\n0.800482 0.923279 0.754976 O\n0.754812 0.695245 0.319337 O\n0.708358 0.509570 0.595198 O\n0.843879 0.743723 0.949250 O\n0.153971 0.260485 0.473829 O\n0.166788 0.559216 0.029444 O\n0.245188 0.304755 0.680663 O\n0.056176 0.381118 0.591321 O\n0.319395 0.144755 0.150467 O\n0.156121 0.256277 0.050750 O\n0.291642 0.490430 0.404802 O\n0.826973 0.366773 0.872434 O\n0.208358 0.490430 0.904802 O\n0.842994 0.876030 0.220542 O\n0.326973 0.633227 0.627566 O\n0.556176 0.618882 0.908679 O\n0.819395 0.855245 0.349533 O\n0.846029 0.739515 0.526171 O\n0.680605 0.855245 0.849533 O\n0.943824 0.618882 0.408679 O\n0.612919 0.436323 0.073502 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Ce",
"P",
"Cl",
"O"
],
"chemical_system": "Ce-Cl-O-P",
"density": 2.168083471185741,
"density_atomic": 0.04338674912754571,
"volume": 2858.0154654010234,
"volume_molar": 13.880138247501511,
"formula_full": "Ce4 P16 Cl52 O52",
"formula_reduced": "CeP4(ClO)13",
"formula_anonymous": "AB4C13D13",
"energy": -624.68150168,
"energy_per_atom": -5.037754045806452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -588.95750168,
"band_gap": 0.1889,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0175085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.280000Z",
"spacegroup": 14
},
{
"id": "mp-10069",
"created_at": "2022-09-04T14:44:02.552621Z",
"structure_string": "Ce1 P12 Ru4\n1.0\n-4.045453 4.045453 4.045453\n4.045453 -4.045453 4.045453\n4.045453 4.045453 -4.045453\nCe P Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.856321 0.644025 0.500346 P\n0.856321 0.355975 0.212296 P\n0.143679 0.644025 0.787704 P\n0.355975 0.499654 0.143679 P\n0.499654 0.143679 0.355975 P\n0.143679 0.355975 0.499654 P\n0.644025 0.787704 0.143679 P\n0.212296 0.856321 0.355975 P\n0.644025 0.500346 0.856321 P\n0.787704 0.143679 0.644025 P\n0.355975 0.212296 0.856321 P\n0.500346 0.856321 0.644025 P\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ce",
"P",
"Ru"
],
"chemical_system": "Ce-P-Ru",
"density": 5.74409442381723,
"density_atomic": 0.06419296715766856,
"volume": 264.82651842911673,
"volume_molar": 9.381309240946322,
"formula_full": "Ce1 P12 Ru4",
"formula_reduced": "Ce(P3Ru)4",
"formula_anonymous": "AB4C12",
"energy": -119.62071659,
"energy_per_atom": -7.036512740588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.62071659,
"band_gap": 0.1915000000000013,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0037259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.918000Z",
"spacegroup": 204
},
{
"id": "mp-1021505",
"created_at": "2022-09-04T14:48:03.904931Z",
"structure_string": "Ce1 P12 Os4\n1.0\n-4.057790 4.057790 4.057790\n4.057790 -4.057790 4.057790\n4.057790 4.057790 -4.057790\nCe P Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.856842 0.644888 0.501730 P\n0.143158 0.355112 0.498270 P\n0.143158 0.644888 0.788046 P\n0.856842 0.355112 0.211954 P\n0.644888 0.501730 0.856842 P\n0.355112 0.498270 0.143158 P\n0.644888 0.788046 0.143158 P\n0.355112 0.211954 0.856842 P\n0.501730 0.856842 0.644888 P\n0.498270 0.143158 0.355112 P\n0.788046 0.143158 0.644888 P\n0.211954 0.856842 0.355112 P\n0.500000 0.500000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ce",
"P",
"Os"
],
"chemical_system": "Ce-Os-P",
"density": 7.907763326558311,
"density_atomic": 0.0636092430407418,
"volume": 267.2567568381765,
"volume_molar": 9.467398874944655,
"formula_full": "Ce1 P12 Os4",
"formula_reduced": "Ce(P3Os)4",
"formula_anonymous": "AB4C12",
"energy": -126.44758015,
"energy_per_atom": -7.43809295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.44758015,
"band_gap": 0.2829999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.126000Z",
"spacegroup": 204
},
{
"id": "mp-1203734",
"created_at": "2022-09-04T14:43:11.594967Z",
"structure_string": "Ce4 P12 O56\n1.0\n6.686992 0.000000 0.000000\n0.000000 12.926367 0.000000\n0.000000 0.000000 13.531179\nCe P O\n4 12 56\ndirect\n0.193381 0.269119 0.705398 Ce\n0.193381 0.730881 0.294602 Ce\n0.806619 0.230881 0.205398 Ce\n0.806619 0.769119 0.794602 Ce\n0.290191 0.847482 0.879354 P\n0.290191 0.152518 0.120646 P\n0.709809 0.652518 0.379354 P\n0.709809 0.347482 0.620646 P\n0.977247 0.694398 0.546537 P\n0.977247 0.305602 0.453463 P\n0.022753 0.805602 0.046537 P\n0.022753 0.194398 0.953463 P\n0.038507 0.022568 0.811257 P\n0.038507 0.977432 0.188743 P\n0.961493 0.477432 0.311257 P\n0.961493 0.522568 0.688743 P\n0.766819 0.336734 0.505305 O\n0.766819 0.663266 0.494695 O\n0.233181 0.163266 0.005305 O\n0.233181 0.836734 0.994695 O\n0.763257 0.532967 0.353327 O\n0.763257 0.467033 0.646673 O\n0.236743 0.967033 0.853327 O\n0.236743 0.032967 0.146673 O\n0.044637 0.415822 0.405986 O\n0.044637 0.584178 0.594014 O\n0.955363 0.084178 0.905986 O\n0.955363 0.915822 0.094014 O\n0.488153 0.336847 0.627003 O\n0.488153 0.663153 0.372997 O\n0.511847 0.163153 0.127003 O\n0.511847 0.836847 0.872997 O\n0.156692 0.778040 0.818329 O\n0.156692 0.221960 0.181671 O\n0.843308 0.721960 0.318329 O\n0.843308 0.278040 0.681671 O\n0.063361 0.269402 0.871337 O\n0.063361 0.730598 0.128663 O\n0.936639 0.230598 0.371337 O\n0.936639 0.769402 0.628663 O\n0.874012 0.778360 0.967562 O\n0.874012 0.221640 0.032438 O\n0.125988 0.721640 0.467562 O\n0.125988 0.278360 0.532438 O\n0.881318 0.943869 0.784587 O\n0.881318 0.056131 0.215413 O\n0.118682 0.556131 0.284587 O\n0.118682 0.443869 0.715413 O\n0.894889 0.596847 0.768153 O\n0.894889 0.403153 0.231847 O\n0.105111 0.903153 0.268153 O\n0.105111 0.096847 0.731847 O\n0.533918 0.588994 0.907488 O\n0.533918 0.411006 0.092512 O\n0.466082 0.911006 0.407488 O\n0.466082 0.088994 0.592512 O\n0.498912 0.839173 0.662343 O\n0.498912 0.160827 0.337657 O\n0.501088 0.660827 0.162343 O\n0.501088 0.339173 0.837657 O\n0.552909 0.727690 0.697786 O\n0.552909 0.272310 0.302214 O\n0.447091 0.772310 0.197786 O\n0.447091 0.227690 0.802214 O\n0.641298 0.657536 0.100885 O\n0.641298 0.342464 0.899115 O\n0.358702 0.842464 0.600885 O\n0.358702 0.157536 0.399115 O\n0.647139 0.924060 0.417547 O\n0.647139 0.075940 0.582453 O\n0.352861 0.575940 0.917547 O\n0.352861 0.424060 0.082453 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ce",
"P",
"O"
],
"chemical_system": "Ce-O-P",
"density": 2.595432950161668,
"density_atomic": 0.06155871866696557,
"volume": 1169.6149880819005,
"volume_molar": 9.782758462826289,
"formula_full": "Ce4 P12 O56",
"formula_reduced": "CeP3O14",
"formula_anonymous": "AB3C14",
"energy": -499.59388925,
"energy_per_atom": -6.938804017361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.57788925,
"band_gap": 0.4655999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0483171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.632000Z",
"spacegroup": 18
},
{
"id": "mp-1182741",
"created_at": "2022-09-04T14:40:23.844301Z",
"structure_string": "Ce4 P12 O56\n1.0\n7.351171 0.000000 0.000000\n0.000000 12.752334 0.000000\n0.000000 0.000000 15.581019\nCe P O\n4 12 56\ndirect\n0.542216 0.977418 0.938942 Ce\n0.042216 0.522582 0.061058 Ce\n0.957784 0.022582 0.438942 Ce\n0.457784 0.477418 0.561058 Ce\n0.537972 0.610392 0.107731 P\n0.037972 0.889608 0.892269 P\n0.962028 0.389608 0.607731 P\n0.462028 0.110392 0.392269 P\n0.194183 0.490474 0.776644 P\n0.694183 0.009526 0.223356 P\n0.305817 0.509526 0.276644 P\n0.805817 0.990474 0.723356 P\n0.263987 0.782412 0.081403 P\n0.763987 0.717588 0.918597 P\n0.236013 0.217588 0.581403 P\n0.736013 0.282412 0.418597 P\n0.937452 0.090044 0.746102 O\n0.437452 0.409956 0.253898 O\n0.562548 0.909956 0.246102 O\n0.062548 0.590044 0.753898 O\n0.055949 0.270288 0.620830 O\n0.555949 0.229712 0.379170 O\n0.444051 0.729712 0.120830 O\n0.944051 0.770288 0.879170 O\n0.327356 0.175171 0.676562 O\n0.827356 0.324829 0.323438 O\n0.172644 0.824829 0.176562 O\n0.672644 0.675171 0.823438 O\n0.701248 0.143446 0.920818 O\n0.201248 0.356554 0.079182 O\n0.798752 0.856554 0.420818 O\n0.298752 0.643446 0.579182 O\n0.412212 0.544407 0.055562 O\n0.912212 0.955593 0.944438 O\n0.087788 0.455593 0.555562 O\n0.587788 0.044407 0.444438 O\n0.277299 0.087761 0.147472 O\n0.777299 0.412239 0.852528 O\n0.222701 0.912239 0.647472 O\n0.722701 0.587761 0.352528 O\n0.172530 0.540286 0.207813 O\n0.672530 0.959714 0.792187 O\n0.327470 0.459714 0.707813 O\n0.827470 0.040286 0.292187 O\n0.136778 0.701501 0.045580 O\n0.636778 0.798499 0.954420 O\n0.363222 0.298499 0.545580 O\n0.863222 0.201501 0.454420 O\n0.178932 0.349711 0.997337 O\n0.678932 0.150289 0.002663 O\n0.321068 0.650289 0.497337 O\n0.821068 0.849711 0.502663 O\n0.839517 0.476020 0.116191 O\n0.339517 0.023980 0.883809 O\n0.660483 0.523980 0.616191 O\n0.160483 0.976020 0.383809 O\n0.809007 0.623469 0.972261 O\n0.309007 0.876531 0.027739 O\n0.690993 0.376531 0.472261 O\n0.190993 0.123469 0.527739 O\n0.741455 0.390904 0.927813 O\n0.241455 0.109096 0.072187 O\n0.758545 0.609096 0.427813 O\n0.258545 0.890904 0.572187 O\n0.004821 0.346939 0.337018 O\n0.504821 0.153061 0.662982 O\n0.495179 0.653061 0.837018 O\n0.995179 0.846939 0.162982 O\n0.054235 0.659739 0.687047 O\n0.554235 0.840261 0.312953 O\n0.445765 0.340261 0.187047 O\n0.945765 0.159739 0.812953 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ce",
"P",
"O"
],
"chemical_system": "Ce-O-P",
"density": 2.0783116759497124,
"density_atomic": 0.04929358847589913,
"volume": 1460.636204953969,
"volume_molar": 12.216884479701402,
"formula_full": "Ce4 P12 O56",
"formula_reduced": "CeP3O14",
"formula_anonymous": "AB3C14",
"energy": -451.4795843300001,
"energy_per_atom": -6.270549782361112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.46358433,
"band_gap": 0.2916999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.7808216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.941000Z",
"spacegroup": 19
},
{
"id": "mp-505610",
"created_at": "2022-09-04T14:40:54.700461Z",
"structure_string": "Ce2 P6 H16 O14\n1.0\n7.238639 0.000000 0.000000\n-2.081848 7.807543 0.000000\n-1.192853 -3.634326 8.195601\nCe P H O\n2 6 16 14\ndirect\n0.346424 0.187775 0.132323 Ce\n0.653576 0.812225 0.867677 Ce\n0.852134 0.186042 0.266417 P\n0.147866 0.813958 0.733583 P\n0.031659 0.781612 0.189357 P\n0.968341 0.218388 0.810643 P\n0.469655 0.310986 0.586050 P\n0.530345 0.689014 0.413950 P\n0.867526 0.377673 0.323440 H\n0.132474 0.622327 0.676560 H\n0.849533 0.146258 0.406989 H\n0.150467 0.853742 0.593011 H\n0.048479 0.617018 0.204751 H\n0.951521 0.382982 0.795249 H\n0.040242 0.901128 0.351242 H\n0.959758 0.098872 0.648758 H\n0.463930 0.153170 0.622804 H\n0.536070 0.846830 0.377196 H\n0.275892 0.321187 0.583422 H\n0.724108 0.678813 0.416578 H\n0.680347 0.283590 0.970830 H\n0.319653 0.716410 0.029170 H\n0.668052 0.490869 0.048352 H\n0.331948 0.509131 0.951648 H\n0.035158 0.159920 0.209683 O\n0.964842 0.840080 0.790317 O\n0.654852 0.067449 0.140269 O\n0.345148 0.932551 0.859731 O\n0.215905 0.867823 0.141868 O\n0.784095 0.132177 0.858132 O\n0.828458 0.731872 0.080580 O\n0.171542 0.268128 0.919420 O\n0.616314 0.483154 0.726592 O\n0.383686 0.516846 0.273408 O\n0.501258 0.267822 0.414810 O\n0.498742 0.732178 0.585190 O\n0.622249 0.364952 0.048728 O\n0.377751 0.635048 0.951272 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ce",
"P",
"H",
"O"
],
"chemical_system": "Ce-H-O-P",
"density": 2.531748295839898,
"density_atomic": 0.08204110226492248,
"volume": 463.1824652634792,
"volume_molar": 7.340394745738111,
"formula_full": "Ce2 P6 H16 O14",
"formula_reduced": "CeP3H8O7",
"formula_anonymous": "AB3C7D8",
"energy": -229.72120271,
"energy_per_atom": -6.0452948081578946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.10320271,
"band_gap": 3.8196,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9977699,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.422000Z",
"spacegroup": 2
},
{
"id": "mp-1183770",
"created_at": "2022-09-04T14:40:31.714724Z",
"structure_string": "Ce2 P6\n1.0\n2.804399 -4.857362 0.000000\n2.804399 4.857362 0.000000\n0.000000 0.000000 5.279787\nCe P\n2 6\ndirect\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.150893 0.301786 0.250000 P\n0.698214 0.849107 0.250000 P\n0.150893 0.849107 0.250000 P\n0.849107 0.698214 0.750000 P\n0.301786 0.150893 0.750000 P\n0.849107 0.150893 0.750000 P\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"P"
],
"chemical_system": "Ce-P",
"density": 5.380440516049412,
"density_atomic": 0.05561645641488282,
"volume": 143.8423178262616,
"volume_molar": 10.827983564930056,
"formula_full": "Ce2 P6",
"formula_reduced": "CeP3",
"formula_anonymous": "AB3",
"energy": -48.39153848,
"energy_per_atom": -6.04894231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.39153848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.649000Z",
"spacegroup": 194
},
{
"id": "mp-22524",
"created_at": "2022-09-04T14:46:00.728996Z",
"structure_string": "Ce4 P8 O28\n1.0\n8.906503 0.000000 0.000000\n0.000000 8.906503 0.000000\n0.000000 0.000000 8.906503\nCe P O\n4 8 28\ndirect\n0.500000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.602842 0.897158 0.102842 P\n0.102842 0.602842 0.897158 P\n0.397158 0.102842 0.897158 P\n0.897158 0.397158 0.102842 P\n0.897158 0.102842 0.602842 P\n0.397158 0.397158 0.397158 P\n0.602842 0.602842 0.602842 P\n0.102842 0.897158 0.397158 P\n0.556267 0.734771 0.072374 O\n0.072374 0.556267 0.734771 O\n0.500000 0.500000 0.500000 O\n0.265229 0.572374 0.943733 O\n0.765229 0.927626 0.056267 O\n0.427626 0.443733 0.234771 O\n0.427626 0.056267 0.734771 O\n0.500000 0.000000 0.000000 O\n0.572374 0.943733 0.265229 O\n0.072374 0.943733 0.234771 O\n0.443733 0.265229 0.927626 O\n0.927626 0.443733 0.265229 O\n0.943733 0.234771 0.072374 O\n0.927626 0.056267 0.765229 O\n0.572374 0.556267 0.765229 O\n0.943733 0.265229 0.572374 O\n0.056267 0.734771 0.427626 O\n0.556267 0.765229 0.572374 O\n0.234771 0.072374 0.943733 O\n0.056267 0.765229 0.927626 O\n0.265229 0.927626 0.443733 O\n0.765229 0.572374 0.556267 O\n0.443733 0.234771 0.427626 O\n0.734771 0.072374 0.556267 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.234771 0.427626 0.443733 O\n0.734771 0.427626 0.056267 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ce",
"P",
"O"
],
"chemical_system": "Ce-O-P",
"density": 2.952562671460307,
"density_atomic": 0.05661588960307463,
"volume": 706.5154372815459,
"volume_molar": 10.636838531056053,
"formula_full": "Ce4 P8 O28",
"formula_reduced": "CeP2O7",
"formula_anonymous": "AB2C7",
"energy": -329.98001082,
"energy_per_atom": -8.2495002705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.74401082,
"band_gap": 1.5859,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.219000Z",
"spacegroup": 205
},
{
"id": "mp-1192958",
"created_at": "2022-09-04T14:43:55.984742Z",
"structure_string": "Ce2 P4 N4 O16\n1.0\n-3.435671 3.435671 9.356600\n3.435671 -3.435671 9.356600\n3.435671 3.435671 -9.356600\nCe P N O\n2 4 4 16\ndirect\n0.750000 0.250000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.568511 0.068511 0.500000 P\n0.181489 0.181489 0.000000 P\n0.931489 0.431489 0.500000 P\n0.818511 0.818511 0.000000 P\n0.875000 0.625000 0.250000 N\n0.375000 0.625000 0.750000 N\n0.375000 0.625000 0.250000 N\n0.375000 0.125000 0.750000 N\n0.708419 0.372297 0.336122 O\n0.041581 0.877703 0.163878 O\n0.713824 0.877703 0.836122 O\n0.036176 0.372297 0.663878 O\n0.627703 0.291581 0.663878 O\n0.122297 0.286176 0.163878 O\n0.122297 0.958419 0.836122 O\n0.627703 0.963824 0.336122 O\n0.409619 0.228878 0.180741 O\n0.340381 0.021122 0.319259 O\n0.701863 0.021122 0.680741 O\n0.048137 0.228878 0.819259 O\n0.771122 0.590381 0.819259 O\n0.978878 0.298137 0.319259 O\n0.978878 0.659619 0.680741 O\n0.771122 0.951863 0.180741 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ce",
"P",
"N",
"O"
],
"chemical_system": "Ce-N-O-P",
"density": 2.691834856404272,
"density_atomic": 0.0588534809752625,
"volume": 441.7750584868278,
"volume_molar": 10.232429178711191,
"formula_full": "Ce2 P4 N4 O16",
"formula_reduced": "CeP2(NO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -183.70087936,
"energy_per_atom": -7.065418436923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.70887936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9994573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.348000Z",
"spacegroup": 141
},
{
"id": "mp-1213838",
"created_at": "2022-09-04T14:41:15.029805Z",
"structure_string": "Ce2 P4 N4 O18\n1.0\n-3.425544 3.425544 9.455302\n3.425544 -3.425544 9.455302\n3.425544 3.425544 -9.455302\nCe P N O\n2 4 4 18\ndirect\n0.500000 0.500000 0.000000 Ce\n0.250000 0.750000 0.500000 Ce\n0.678441 0.678441 0.000000 P\n0.071559 0.571559 0.500000 P\n0.321559 0.321559 0.000000 P\n0.428441 0.928441 0.500000 P\n0.875000 0.125000 0.750000 N\n0.375000 0.125000 0.250000 N\n0.875000 0.125000 0.250000 N\n0.875000 0.625000 0.750000 N\n0.000000 0.000000 0.000000 O\n0.750000 0.250000 0.500000 O\n0.274608 0.455825 0.181217 O\n0.475392 0.794175 0.318783 O\n0.274608 0.093391 0.818783 O\n0.475392 0.156609 0.681217 O\n0.212961 0.378508 0.834453 O\n0.537039 0.871492 0.665547 O\n0.544055 0.378508 0.165547 O\n0.205945 0.871492 0.334453 O\n0.544175 0.725392 0.818783 O\n0.205825 0.524608 0.681217 O\n0.906609 0.725392 0.181217 O\n0.843391 0.524608 0.318783 O\n0.128508 0.462961 0.334453 O\n0.621492 0.787039 0.165547 O\n0.128508 0.794055 0.665547 O\n0.621492 0.455945 0.834453 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ce",
"P",
"N",
"O"
],
"chemical_system": "Ce-N-O-P",
"density": 2.7992342649349093,
"density_atomic": 0.06309043689000553,
"volume": 443.8073562371482,
"volume_molar": 9.545251319941324,
"formula_full": "Ce2 P4 N4 O18",
"formula_reduced": "CeP2N2O9",
"formula_anonymous": "AB2C2D9",
"energy": -188.90828664,
"energy_per_atom": -6.746724522857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.54228664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.064000Z",
"spacegroup": 141
},
{
"id": "mp-722790",
"created_at": "2022-09-04T14:47:59.388090Z",
"structure_string": "Ce4 P8 H8 O32\n1.0\n6.722429 0.000000 0.000000\n0.000000 7.089890 0.000000\n0.000000 0.000000 15.770470\nCe P H O\n4 8 8 32\ndirect\n0.365831 0.571757 0.274057 Ce\n0.865831 0.928243 0.725943 Ce\n0.634169 0.071757 0.225943 Ce\n0.134169 0.428243 0.774057 Ce\n0.388691 0.781373 0.071783 P\n0.888691 0.718627 0.928217 P\n0.611309 0.281373 0.428217 P\n0.111309 0.218627 0.571783 P\n0.831374 0.592774 0.233088 P\n0.331374 0.907226 0.766912 P\n0.168626 0.092774 0.266912 P\n0.668626 0.407226 0.733088 P\n0.209850 0.885102 0.072741 H\n0.709850 0.614898 0.927259 H\n0.790150 0.385102 0.427259 H\n0.290150 0.114898 0.572741 H\n0.882673 0.636601 0.148661 H\n0.382673 0.863399 0.851339 H\n0.117327 0.136601 0.351339 H\n0.617327 0.363399 0.648661 H\n0.357386 0.617421 0.138818 O\n0.857386 0.882579 0.861182 O\n0.642614 0.117421 0.361182 O\n0.142614 0.382579 0.638818 O\n0.548645 0.918024 0.113447 O\n0.048645 0.581976 0.886553 O\n0.451355 0.418024 0.386553 O\n0.951355 0.081976 0.613447 O\n0.440862 0.712370 0.985521 O\n0.940862 0.787630 0.014479 O\n0.559138 0.212370 0.514479 O\n0.059138 0.287630 0.485521 O\n0.023964 0.576006 0.284330 O\n0.523964 0.923994 0.715670 O\n0.976036 0.076006 0.215670 O\n0.476036 0.423994 0.784330 O\n0.689607 0.750819 0.268145 O\n0.189607 0.749181 0.731855 O\n0.310393 0.250819 0.231855 O\n0.810393 0.249181 0.768145 O\n0.696923 0.413430 0.234089 O\n0.196923 0.086570 0.765911 O\n0.303077 0.913430 0.265911 O\n0.803077 0.586570 0.734089 O\n0.363542 0.771323 0.456027 O\n0.863542 0.728677 0.543973 O\n0.636458 0.271323 0.043973 O\n0.136458 0.228677 0.956027 O\n0.903990 0.794217 0.473578 O\n0.403990 0.705783 0.526422 O\n0.096010 0.294217 0.026422 O\n0.596010 0.205783 0.973578 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ce",
"P",
"H",
"O"
],
"chemical_system": "Ce-H-O-P",
"density": 2.9345018958649556,
"density_atomic": 0.06918197974735969,
"volume": 751.6408201947207,
"volume_molar": 8.704782346489344,
"formula_full": "Ce4 P8 H8 O32",
"formula_reduced": "CeP2(HO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -346.91475602,
"energy_per_atom": -6.671437615769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.76275602,
"band_gap": 0.6977000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0050973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.861000Z",
"spacegroup": 19
}
]
}