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=-nelements&page=66",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=64",
"results": [
{
"id": "mp-759967",
"created_at": "2022-09-04T14:42:08.413848Z",
"structure_string": "K2 Li2 Mn2 P6 H2 O20\n1.0\n7.367615 0.000000 0.000000\n2.210946 7.107101 0.000000\n2.825923 2.463057 8.804843\nK Li Mn P H O\n2 2 2 6 2 20\ndirect\n0.426028 0.549290 0.193367 K\n0.586218 0.437246 0.789769 K\n0.354804 0.767003 0.483643 Li\n0.998412 0.122984 0.510964 Li\n0.006020 0.491515 0.003602 Mn\n0.503509 0.035854 0.504695 Mn\n0.248572 0.103373 0.221818 P\n0.167795 0.304639 0.691197 P\n0.164718 0.880908 0.799788 P\n0.839768 0.119666 0.198210 P\n0.812237 0.700164 0.306617 P\n0.751784 0.883923 0.788431 P\n0.985583 0.517198 0.481633 H\n0.526204 0.992071 0.981335 H\n0.014847 0.083039 0.279142 O\n0.996443 0.628381 0.380946 O\n0.245427 0.314453 0.129526 O\n0.177128 0.082270 0.814768 O\n0.274001 0.052927 0.387449 O\n0.158228 0.436193 0.785434 O\n0.357420 0.293055 0.569729 O\n0.150526 0.730098 0.949568 O\n0.372464 0.948835 0.141220 O\n0.655613 0.187989 0.305888 O\n0.329384 0.824184 0.671224 O\n0.616997 0.037571 0.877682 O\n0.871362 0.253780 0.041102 O\n0.626450 0.736549 0.426688 O\n0.813304 0.573705 0.211892 O\n0.716206 0.939561 0.630327 O\n0.848567 0.907279 0.186814 O\n0.757978 0.677533 0.886039 O\n0.989406 0.340904 0.622889 O\n0.967824 0.938266 0.737216 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"K",
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Li-Mn-O-P",
"density": 2.5564939192367913,
"density_atomic": 0.07374590165531826,
"volume": 461.04256964560494,
"volume_molar": 8.166068384582166,
"formula_full": "K2 Li2 Mn2 P6 H2 O20",
"formula_reduced": "KLiMnP3HO10",
"formula_anonymous": "ABCDE3F10",
"energy": -247.69629973,
"energy_per_atom": -7.28518528617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.62029973,
"band_gap": 3.4165,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.567000Z",
"spacegroup": 1
},
{
"id": "mp-1198552",
"created_at": "2022-09-04T14:42:01.104083Z",
"structure_string": "Ta8 H144 C48 N24 Cl8 O4\n1.0\n11.709729 0.000000 0.000000\n0.000000 13.344710 0.000000\n-6.385871 0.000000 16.140141\nTa H C N Cl O\n8 144 48 24 8 4\ndirect\n0.081439 0.296562 0.686994 Ta\n0.081439 0.203438 0.186994 Ta\n0.918561 0.703438 0.313006 Ta\n0.918561 0.796562 0.813006 Ta\n0.365013 0.241051 0.687352 Ta\n0.365013 0.258949 0.187352 Ta\n0.634987 0.758949 0.312648 Ta\n0.634987 0.741051 0.812648 Ta\n0.256321 0.038245 0.525514 H\n0.256321 0.461755 0.025514 H\n0.743679 0.961755 0.474486 H\n0.743679 0.538245 0.974486 H\n0.235044 0.044739 0.622597 H\n0.235044 0.455261 0.122597 H\n0.764956 0.955261 0.377403 H\n0.764956 0.544739 0.877403 H\n0.359570 0.974142 0.613875 H\n0.359570 0.525858 0.113875 H\n0.640430 0.025858 0.386125 H\n0.640430 0.474142 0.886125 H\n0.539605 0.063853 0.602563 H\n0.539605 0.436147 0.102563 H\n0.460395 0.936147 0.397437 H\n0.460395 0.563853 0.897437 H\n0.519391 0.194333 0.576339 H\n0.519391 0.305667 0.076339 H\n0.480609 0.805667 0.423661 H\n0.480609 0.694333 0.923661 H\n0.423250 0.102211 0.508036 H\n0.423250 0.397789 0.008036 H\n0.576750 0.897789 0.491964 H\n0.576750 0.602211 0.991964 H\n0.701073 0.216490 0.825760 H\n0.701073 0.283510 0.325760 H\n0.298927 0.783510 0.174240 H\n0.298927 0.716490 0.674240 H\n0.616323 0.152795 0.731543 H\n0.616323 0.347205 0.231543 H\n0.383677 0.847205 0.268457 H\n0.383677 0.652795 0.768457 H\n0.635660 0.096738 0.828390 H\n0.635660 0.403262 0.328390 H\n0.364340 0.903262 0.171610 H\n0.364340 0.596738 0.671610 H\n0.522312 0.153622 0.909131 H\n0.522312 0.346378 0.409131 H\n0.477688 0.846378 0.090869 H\n0.477688 0.653622 0.590869 H\n0.442277 0.270744 0.885114 H\n0.442277 0.229256 0.385114 H\n0.557723 0.729256 0.114886 H\n0.557723 0.770744 0.614886 H\n0.606008 0.267212 0.917064 H\n0.606008 0.232788 0.417064 H\n0.393992 0.732788 0.082936 H\n0.393992 0.767212 0.582936 H\n0.366323 0.464723 0.563013 H\n0.366323 0.035277 0.063013 H\n0.633677 0.535277 0.436987 H\n0.633677 0.964723 0.936987 H\n0.295135 0.346303 0.527530 H\n0.295135 0.153697 0.027530 H\n0.704865 0.653697 0.472470 H\n0.704865 0.846303 0.972470 H\n0.440891 0.374929 0.521725 H\n0.440891 0.125071 0.021725 H\n0.559109 0.625071 0.478275 H\n0.559109 0.874929 0.978275 H\n0.609050 0.407332 0.638744 H\n0.609050 0.092668 0.138744 H\n0.390950 0.592668 0.361256 H\n0.390950 0.907332 0.861256 H\n0.623193 0.356332 0.737195 H\n0.623193 0.143668 0.237195 H\n0.376807 0.643668 0.262805 H\n0.376807 0.856332 0.762805 H\n0.544575 0.471773 0.702404 H\n0.544575 0.028227 0.202404 H\n0.455425 0.528227 0.297596 H\n0.455425 0.971773 0.797596 H\n0.825910 0.501150 0.589778 H\n0.825910 0.998850 0.089778 H\n0.174090 0.498850 0.410222 H\n0.174090 0.001150 0.910222 H\n0.805436 0.370860 0.602022 H\n0.805436 0.129140 0.102022 H\n0.194564 0.629140 0.397978 H\n0.194564 0.870860 0.897978 H\n0.836697 0.414500 0.514712 H\n0.836697 0.085500 0.014712 H\n0.163303 0.585500 0.485288 H\n0.163303 0.914500 0.985288 H\n0.028955 0.538304 0.563018 H\n0.028955 0.961696 0.063018 H\n0.971045 0.461696 0.436982 H\n0.971045 0.038304 0.936982 H\n0.147668 0.511110 0.660791 H\n0.147668 0.988890 0.160791 H\n0.852332 0.488890 0.339209 H\n0.852332 0.011110 0.839209 H\n0.009523 0.572117 0.656630 H\n0.009523 0.927883 0.156630 H\n0.990477 0.427883 0.343370 H\n0.990477 0.072117 0.843370 H\n0.898253 0.312674 0.832653 H\n0.898253 0.187326 0.332653 H\n0.101747 0.687326 0.167347 H\n0.101747 0.812674 0.667347 H\n0.867920 0.362212 0.731887 H\n0.867920 0.137788 0.231887 H\n0.132080 0.637788 0.268113 H\n0.132080 0.862212 0.768113 H\n0.960222 0.431099 0.820497 H\n0.960222 0.068901 0.320497 H\n0.039778 0.568901 0.179503 H\n0.039778 0.931099 0.679503 H\n0.149819 0.354955 0.914613 H\n0.149819 0.145045 0.414613 H\n0.850181 0.645045 0.085387 H\n0.850181 0.854955 0.585387 H\n0.213281 0.248154 0.882575 H\n0.213281 0.251846 0.382575 H\n0.786719 0.751846 0.117425 H\n0.786719 0.748154 0.617425 H\n0.080402 0.235380 0.909502 H\n0.080402 0.264620 0.409502 H\n0.919598 0.764620 0.090498 H\n0.919598 0.735380 0.590498 H\n0.788883 0.115629 0.597822 H\n0.788883 0.384371 0.097822 H\n0.211117 0.884371 0.402178 H\n0.211117 0.615629 0.902178 H\n0.818058 0.197322 0.683809 H\n0.818058 0.302678 0.183809 H\n0.181942 0.802678 0.316191 H\n0.181942 0.697322 0.816191 H\n0.906062 0.085765 0.694285 H\n0.906062 0.414235 0.194285 H\n0.093938 0.914235 0.305715 H\n0.093938 0.585765 0.805715 H\n0.947427 0.083587 0.542929 H\n0.947427 0.416413 0.042929 H\n0.052573 0.916413 0.457071 H\n0.052573 0.583587 0.957071 H\n0.008718 0.199126 0.522863 H\n0.008718 0.300874 0.022863 H\n0.991282 0.800874 0.477137 H\n0.991282 0.699126 0.977137 H\n0.846617 0.185182 0.497279 H\n0.846617 0.314818 0.997279 H\n0.153383 0.814818 0.502721 H\n0.153383 0.685182 0.002721 H\n0.303552 0.042833 0.593503 C\n0.303552 0.457167 0.093503 C\n0.696448 0.957167 0.406497 C\n0.696448 0.542833 0.906497 C\n0.471230 0.123078 0.573656 C\n0.471230 0.376922 0.073656 C\n0.528770 0.876922 0.426344 C\n0.528770 0.623078 0.926344 C\n0.619933 0.168638 0.794178 C\n0.619933 0.331362 0.294178 C\n0.380067 0.831362 0.205822 C\n0.380067 0.668638 0.705822 C\n0.519208 0.228418 0.880581 C\n0.519208 0.271582 0.380581 C\n0.480792 0.771582 0.119419 C\n0.480792 0.728418 0.619419 C\n0.383294 0.383637 0.559330 C\n0.383294 0.116363 0.059330 C\n0.616706 0.616363 0.440670 C\n0.616706 0.883637 0.940670 C\n0.561879 0.396484 0.682674 C\n0.561879 0.103516 0.182674 C\n0.438121 0.603516 0.317326 C\n0.438121 0.896484 0.817326 C\n0.858242 0.425696 0.581655 C\n0.858242 0.074304 0.081655 C\n0.141758 0.574304 0.418345 C\n0.141758 0.925696 0.918345 C\n0.048135 0.514374 0.627522 C\n0.048135 0.985626 0.127522 C\n0.951865 0.485626 0.372478 C\n0.951865 0.014374 0.872478 C\n0.938541 0.354893 0.793950 C\n0.938541 0.145107 0.293950 C\n0.061459 0.645107 0.206050 C\n0.061459 0.854893 0.706050 C\n0.127698 0.283981 0.878977 C\n0.127698 0.216019 0.378977 C\n0.872302 0.716019 0.121023 C\n0.872302 0.783981 0.621023 C\n0.861817 0.147911 0.652182 C\n0.861817 0.352089 0.152182 C\n0.138183 0.852089 0.347818 C\n0.138183 0.647911 0.847818 C\n0.938382 0.166032 0.542757 C\n0.938382 0.333968 0.042757 C\n0.061618 0.833968 0.457243 C\n0.061618 0.666032 0.957243 C\n0.989961 0.417842 0.629036 N\n0.989961 0.082158 0.129036 N\n0.010039 0.582158 0.370964 N\n0.010039 0.917842 0.870964 N\n0.048518 0.303365 0.793568 N\n0.048518 0.196635 0.293568 N\n0.951482 0.696635 0.206432 N\n0.951482 0.803365 0.706432 N\n0.949829 0.201225 0.625137 N\n0.949829 0.298775 0.125137 N\n0.050171 0.798775 0.374863 N\n0.050171 0.701225 0.874863 N\n0.447010 0.342547 0.642242 N\n0.447010 0.157453 0.142242 N\n0.552990 0.657453 0.357758 N\n0.552990 0.842547 0.857758 N\n0.508713 0.217642 0.794959 N\n0.508713 0.282358 0.294959 N\n0.491287 0.782358 0.205041 N\n0.491287 0.717642 0.705041 N\n0.382675 0.131325 0.614445 N\n0.382675 0.368675 0.114445 N\n0.617325 0.868675 0.385555 N\n0.617325 0.631325 0.885555 N\n0.293790 0.390338 0.776873 Cl\n0.293790 0.109662 0.276873 Cl\n0.706210 0.609662 0.223127 Cl\n0.706210 0.890338 0.723127 Cl\n0.236958 0.137531 0.762602 Cl\n0.236958 0.362469 0.262602 Cl\n0.763042 0.862469 0.237398 Cl\n0.763042 0.637531 0.737398 Cl\n0.192619 0.275570 0.627137 O\n0.192619 0.224430 0.127137 O\n0.807381 0.724430 0.372863 O\n0.807381 0.775570 0.872863 O\n",
"nsites": 236,
"nelements": 6,
"elements": [
"Ta",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ta",
"density": 1.8784125012756132,
"density_atomic": 0.09357259936327778,
"volume": 2522.105847287356,
"volume_molar": 6.435795094908272,
"formula_full": "Ta8 H144 C48 N24 Cl8 O4",
"formula_reduced": "Ta2H36C12N6Cl2O",
"formula_anonymous": "AB2C2D6E12F36",
"energy": -1344.25488905,
"energy_per_atom": -5.695995292584746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.93088905,
"band_gap": 2.6784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1919423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.145000Z",
"spacegroup": 14
},
{
"id": "mp-764869",
"created_at": "2022-09-04T14:42:07.827517Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.092305 0.000000 0.000000\n0.000000 10.460450 0.000000\n0.000000 0.027440 14.277940\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750793 0.997557 0.667163 Li\n0.249525 0.998677 0.999651 Li\n0.750475 0.998677 0.999651 Li\n0.248976 0.998107 0.333074 Li\n0.751024 0.998107 0.333074 Li\n0.249207 0.997557 0.667163 Li\n0.249254 0.502405 0.500928 Li\n0.750746 0.502405 0.500928 Li\n0.249550 0.501519 0.166756 Li\n0.750450 0.501519 0.166756 Li\n0.250156 0.502577 0.832853 Li\n0.749844 0.502577 0.832853 Li\n0.500000 0.218043 0.160192 Mn\n0.500000 0.218546 0.493810 Mn\n0.500000 0.218091 0.826690 Mn\n0.000000 0.281834 0.660037 Mn\n0.000000 0.280339 0.992894 Fe\n0.000000 0.281874 0.325761 Fe\n0.500000 0.719934 0.007165 Fe\n0.500000 0.720094 0.340992 Fe\n0.500000 0.721553 0.674054 Co\n0.000000 0.778198 0.839141 Co\n0.000000 0.780165 0.506937 Co\n0.000000 0.779080 0.172966 Co\n0.000000 0.090465 0.806034 P\n0.000000 0.092423 0.138374 P\n0.000000 0.091610 0.470585 P\n0.500000 0.408689 0.306909 P\n0.500000 0.410674 0.639186 P\n0.500000 0.408349 0.973582 P\n0.000000 0.596462 0.360550 P\n0.000000 0.595675 0.027335 P\n0.000000 0.597838 0.694148 P\n0.500000 0.902105 0.860679 P\n0.500000 0.902569 0.194197 P\n0.500000 0.902080 0.527783 P\n0.500000 0.040304 0.236236 O\n0.500000 0.039322 0.569890 O\n0.500000 0.039732 0.902864 O\n0.000000 0.095486 0.577980 O\n0.000000 0.096037 0.913587 O\n0.000000 0.098567 0.245891 O\n0.201070 0.163005 0.092288 O\n0.798930 0.163005 0.092288 O\n0.201818 0.162331 0.425323 O\n0.798182 0.162331 0.425323 O\n0.201900 0.160805 0.760847 O\n0.798100 0.160805 0.760847 O\n0.701865 0.340001 0.594279 O\n0.298135 0.340001 0.594279 O\n0.703155 0.337311 0.263175 O\n0.296845 0.337311 0.263175 O\n0.703146 0.337180 0.929974 O\n0.296854 0.337180 0.929974 O\n0.500000 0.406768 0.414158 O\n0.500000 0.406235 0.081238 O\n0.500000 0.405185 0.746737 O\n0.000000 0.458210 0.401537 O\n0.000000 0.457883 0.068764 O\n0.000000 0.460449 0.736709 O\n0.500000 0.545695 0.264414 O\n0.500000 0.545244 0.931298 O\n0.500000 0.548580 0.598927 O\n0.000000 0.599365 0.252842 O\n0.000000 0.598118 0.919656 O\n0.000000 0.598225 0.586493 O\n0.202497 0.666303 0.071956 O\n0.202350 0.666297 0.405571 O\n0.203533 0.668350 0.738699 O\n0.796467 0.668350 0.738699 O\n0.797503 0.666303 0.071956 O\n0.797650 0.666297 0.405571 O\n0.703991 0.832351 0.905075 O\n0.296009 0.832351 0.905075 O\n0.704154 0.832855 0.238424 O\n0.703347 0.831245 0.571798 O\n0.295846 0.832855 0.238424 O\n0.296653 0.831245 0.571798 O\n0.500000 0.901888 0.753037 O\n0.500000 0.901922 0.419867 O\n0.500000 0.902209 0.086605 O\n0.000000 0.952694 0.765764 O\n0.000000 0.954158 0.099356 O\n0.000000 0.953282 0.430484 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4707187398182873,
"density_atomic": 0.09231700962637693,
"volume": 909.9081560371451,
"volume_molar": 6.52332737419968,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -632.3335543400001,
"energy_per_atom": -7.527780408809525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.10955434,
"band_gap": 1.3838999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0675618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.649000Z",
"spacegroup": 6
},
{
"id": "mp-1203787",
"created_at": "2022-09-04T14:41:56.926973Z",
"structure_string": "Ca24 Mn4 Be16 Si24 H4 O96\n1.0\n9.910064 0.000000 0.000000\n0.000000 13.707659 0.000000\n0.000000 0.000000 13.954856\nCa Mn Be Si H O\n24 4 16 24 4 96\ndirect\n0.496369 0.888110 0.383714 Ca\n0.996369 0.611890 0.116286 Ca\n0.503631 0.111890 0.883714 Ca\n0.003631 0.388110 0.616286 Ca\n0.503631 0.111890 0.616286 Ca\n0.003631 0.388110 0.883714 Ca\n0.496369 0.888110 0.116286 Ca\n0.996369 0.611890 0.383714 Ca\n0.009631 0.183999 0.388233 Ca\n0.509631 0.316001 0.111767 Ca\n0.990369 0.816001 0.888233 Ca\n0.490369 0.683999 0.611767 Ca\n0.990369 0.816001 0.611767 Ca\n0.490369 0.683999 0.888233 Ca\n0.009631 0.183999 0.111767 Ca\n0.509631 0.316001 0.388233 Ca\n0.999495 0.910117 0.392122 Ca\n0.499495 0.589883 0.107878 Ca\n0.000505 0.089883 0.892122 Ca\n0.500505 0.410117 0.607878 Ca\n0.000505 0.089883 0.607878 Ca\n0.500505 0.410117 0.892122 Ca\n0.999495 0.910117 0.107878 Ca\n0.499495 0.589883 0.392122 Ca\n0.499333 0.105099 0.250000 Mn\n0.999333 0.394901 0.250000 Mn\n0.500667 0.894901 0.750000 Mn\n0.000667 0.605099 0.750000 Mn\n0.737273 0.098310 0.415708 Be\n0.237273 0.401690 0.084292 Be\n0.262727 0.901690 0.915708 Be\n0.762727 0.598310 0.584292 Be\n0.262727 0.901690 0.584292 Be\n0.762727 0.598310 0.915708 Be\n0.737273 0.098310 0.084292 Be\n0.237273 0.401690 0.415708 Be\n0.762286 0.961660 0.750000 Be\n0.262286 0.538340 0.750000 Be\n0.237714 0.038340 0.250000 Be\n0.737714 0.461660 0.250000 Be\n0.767526 0.771446 0.250000 Be\n0.267526 0.728554 0.250000 Be\n0.232474 0.228554 0.750000 Be\n0.732474 0.271446 0.750000 Be\n0.728255 0.242700 0.250000 Si\n0.228255 0.257300 0.250000 Si\n0.271745 0.757300 0.750000 Si\n0.771745 0.742700 0.750000 Si\n0.782818 0.984714 0.250000 Si\n0.282818 0.515286 0.250000 Si\n0.217182 0.015286 0.750000 Si\n0.717182 0.484714 0.750000 Si\n0.714590 0.950551 0.548876 Si\n0.214590 0.549449 0.951124 Si\n0.285410 0.049449 0.048876 Si\n0.785410 0.450551 0.451124 Si\n0.285410 0.049449 0.451124 Si\n0.785410 0.450551 0.048876 Si\n0.714590 0.950551 0.951124 Si\n0.214590 0.549449 0.548876 Si\n0.733189 0.751544 0.452191 Si\n0.233189 0.748456 0.047809 Si\n0.266811 0.248456 0.952191 Si\n0.766811 0.251544 0.547809 Si\n0.266811 0.248456 0.547809 Si\n0.766811 0.251544 0.952191 Si\n0.733189 0.751544 0.047809 Si\n0.233189 0.748456 0.452191 Si\n0.679577 0.613329 0.250000 H\n0.179577 0.886671 0.250000 H\n0.320423 0.386671 0.750000 H\n0.820423 0.113329 0.750000 H\n0.657670 0.841404 0.514459 O\n0.157670 0.658596 0.985541 O\n0.342330 0.158596 0.014459 O\n0.842330 0.341404 0.485541 O\n0.342330 0.158596 0.485541 O\n0.842330 0.341404 0.014459 O\n0.657670 0.841404 0.985541 O\n0.157670 0.658596 0.514459 O\n0.895779 0.758650 0.456426 O\n0.395779 0.741350 0.043574 O\n0.104221 0.241350 0.956426 O\n0.604221 0.258650 0.543574 O\n0.104221 0.241350 0.543574 O\n0.604221 0.258650 0.956426 O\n0.895779 0.758650 0.043574 O\n0.395779 0.741350 0.456426 O\n0.669246 0.654668 0.504436 O\n0.169246 0.845332 0.995564 O\n0.330754 0.345332 0.004436 O\n0.830754 0.154668 0.495564 O\n0.330754 0.345332 0.495564 O\n0.830754 0.154668 0.004436 O\n0.669246 0.654668 0.995564 O\n0.169246 0.845332 0.504436 O\n0.668266 0.759911 0.344698 O\n0.168266 0.740089 0.155302 O\n0.331734 0.240089 0.844698 O\n0.831734 0.259911 0.655302 O\n0.331734 0.240089 0.655302 O\n0.831734 0.259911 0.844698 O\n0.668266 0.759911 0.155302 O\n0.168266 0.740089 0.344698 O\n0.638209 0.026957 0.475883 O\n0.138209 0.473043 0.024117 O\n0.361791 0.973043 0.975883 O\n0.861791 0.526957 0.524117 O\n0.361791 0.973043 0.524117 O\n0.861791 0.526957 0.975883 O\n0.638209 0.026957 0.024117 O\n0.138209 0.473043 0.475883 O\n0.653320 0.968821 0.657884 O\n0.153320 0.531179 0.842116 O\n0.346680 0.031179 0.157884 O\n0.846680 0.468821 0.342116 O\n0.346680 0.031179 0.342116 O\n0.846680 0.468821 0.157884 O\n0.653320 0.968821 0.842116 O\n0.153320 0.531179 0.657884 O\n0.878016 0.949902 0.547551 O\n0.378016 0.550098 0.952449 O\n0.121984 0.050098 0.047551 O\n0.621984 0.449902 0.452449 O\n0.121984 0.050098 0.452449 O\n0.621984 0.449902 0.047551 O\n0.878016 0.949902 0.952449 O\n0.378016 0.550098 0.547551 O\n0.660834 0.183118 0.343114 O\n0.160834 0.316882 0.156886 O\n0.339166 0.816882 0.843114 O\n0.839166 0.683118 0.656886 O\n0.339166 0.816882 0.656886 O\n0.839166 0.683118 0.843114 O\n0.660834 0.183118 0.156886 O\n0.160834 0.316882 0.343114 O\n0.842226 0.039657 0.346322 O\n0.342226 0.460343 0.153678 O\n0.157774 0.960343 0.846322 O\n0.657774 0.539657 0.653678 O\n0.157774 0.960343 0.653678 O\n0.657774 0.539657 0.846322 O\n0.842226 0.039657 0.153678 O\n0.342226 0.460343 0.346322 O\n0.616325 0.977061 0.250000 O\n0.116325 0.522939 0.250000 O\n0.383675 0.022939 0.750000 O\n0.883675 0.477061 0.750000 O\n0.659668 0.352893 0.250000 O\n0.159668 0.147107 0.250000 O\n0.340332 0.647107 0.750000 O\n0.840332 0.852893 0.750000 O\n0.892796 0.253204 0.250000 O\n0.392796 0.246796 0.250000 O\n0.107204 0.746796 0.750000 O\n0.607204 0.753204 0.750000 O\n0.851025 0.874857 0.250000 O\n0.351025 0.625143 0.250000 O\n0.148975 0.125143 0.750000 O\n0.648975 0.374857 0.750000 O\n0.868763 0.050779 0.750000 O\n0.368763 0.449221 0.750000 O\n0.131237 0.949221 0.250000 O\n0.631237 0.550779 0.250000 O\n0.617885 0.183101 0.750000 O\n0.117885 0.316899 0.750000 O\n0.382115 0.816899 0.250000 O\n0.882115 0.683101 0.250000 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"Ca",
"Mn",
"Be",
"Si",
"H",
"O"
],
"chemical_system": "Be-Ca-H-Mn-O-Si",
"density": 3.1007607896594176,
"density_atomic": 0.08862253548981694,
"volume": 1895.6803602093266,
"volume_molar": 6.7952702173500406,
"formula_full": "Ca24 Mn4 Be16 Si24 H4 O96",
"formula_reduced": "Ca6MnBe4Si6HO24",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1297.46148403,
"energy_per_atom": -7.7229850239880955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1224.83748403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.8950735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.743000Z",
"spacegroup": 62
},
{
"id": "mp-1205082",
"created_at": "2022-09-04T14:41:53.154994Z",
"structure_string": "Sm4 H24 C8 S4 N4 O36\n1.0\n8.803786 0.000000 0.000000\n0.000000 6.672182 0.000000\n0.000000 5.856168 14.100182\nSm H C S N O\n4 24 8 4 4 36\ndirect\n0.736765 0.338235 0.408826 Sm\n0.763235 0.338235 0.908826 Sm\n0.263235 0.661765 0.591174 Sm\n0.236765 0.661765 0.091174 Sm\n0.795793 0.921210 0.169234 H\n0.704207 0.921210 0.669234 H\n0.204207 0.078790 0.830766 H\n0.295793 0.078790 0.330766 H\n0.825527 0.992760 0.264244 H\n0.674473 0.992760 0.764244 H\n0.174473 0.007240 0.735756 H\n0.325527 0.007240 0.235756 H\n0.960424 0.029558 0.182942 H\n0.539576 0.029558 0.682942 H\n0.039576 0.970442 0.817058 H\n0.460424 0.970442 0.317058 H\n0.975986 0.290787 0.568170 H\n0.524014 0.290787 0.068170 H\n0.024014 0.709213 0.431830 H\n0.475986 0.709213 0.931830 H\n0.973553 0.055417 0.570076 H\n0.526447 0.055417 0.070076 H\n0.026447 0.944583 0.429924 H\n0.473553 0.944583 0.929924 H\n0.805313 0.187376 0.156676 H\n0.694687 0.187376 0.656676 H\n0.194687 0.812624 0.843324 H\n0.305313 0.812624 0.343324 H\n0.030047 0.584646 0.278905 C\n0.469953 0.584646 0.778905 C\n0.969953 0.415354 0.721095 C\n0.530047 0.415354 0.221095 C\n0.026164 0.363067 0.269056 C\n0.473836 0.363067 0.769056 C\n0.973836 0.636933 0.730944 C\n0.526164 0.636933 0.230944 C\n0.665926 0.740703 0.522718 S\n0.834074 0.740703 0.022718 S\n0.334074 0.259297 0.477282 S\n0.165926 0.259297 0.977282 S\n0.845096 0.032817 0.193315 N\n0.654904 0.032817 0.693315 N\n0.154904 0.967183 0.806685 N\n0.345096 0.967183 0.306685 N\n0.734554 0.567118 0.496461 O\n0.765446 0.567118 0.996461 O\n0.265446 0.432882 0.503539 O\n0.234554 0.432882 0.003539 O\n0.730323 0.953787 0.459402 O\n0.769677 0.953787 0.959402 O\n0.269677 0.046213 0.540598 O\n0.230323 0.046213 0.040598 O\n0.943727 0.605620 0.341657 O\n0.556273 0.605620 0.841657 O\n0.056273 0.394380 0.658343 O\n0.443727 0.394380 0.158343 O\n0.920683 0.195435 0.543106 O\n0.579317 0.195435 0.043106 O\n0.079317 0.804565 0.456894 O\n0.420683 0.804565 0.956894 O\n0.941857 0.218263 0.327279 O\n0.558143 0.218263 0.827279 O\n0.058143 0.781737 0.672721 O\n0.441857 0.781737 0.172721 O\n0.502509 0.255588 0.492033 O\n0.997491 0.255588 0.992033 O\n0.497491 0.744412 0.507967 O\n0.002509 0.744412 0.007967 O\n0.604652 0.656463 0.296617 O\n0.895348 0.656463 0.796617 O\n0.395348 0.343537 0.703383 O\n0.104652 0.343537 0.203383 O\n0.616518 0.270795 0.276725 O\n0.883482 0.270795 0.776725 O\n0.383482 0.729205 0.723275 O\n0.116518 0.729205 0.223275 O\n0.700035 0.698364 0.623015 O\n0.799965 0.698364 0.123015 O\n0.299965 0.301636 0.376985 O\n0.200035 0.301636 0.876985 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Sm",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Sm",
"density": 2.971185443921444,
"density_atomic": 0.09658905277211542,
"volume": 828.2512117470048,
"volume_molar": 6.234806727226286,
"formula_full": "Sm4 H24 C8 S4 N4 O36",
"formula_reduced": "SmH6C2SNO9",
"formula_anonymous": "ABCD2E6F9",
"energy": -538.6399291800001,
"energy_per_atom": -6.732999114750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.46392918,
"band_gap": 3.2493,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.568000Z",
"spacegroup": 14
},
{
"id": "mp-1223475",
"created_at": "2022-09-04T14:41:58.582773Z",
"structure_string": "K2 Na2 Ca2 Th2 Si16 O40\n1.0\n7.631823 0.000000 0.000000\n0.000000 7.631823 0.000000\n0.000000 0.000000 14.967468\nK Na Ca Th Si O\n2 2 2 2 16 40\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.250000 Na\n0.500000 0.000000 0.750000 Na\n0.500000 0.000000 0.250000 Ca\n0.000000 0.500000 0.750000 Ca\n0.000000 0.000000 0.250000 Th\n0.000000 0.000000 0.750000 Th\n0.256925 0.335276 0.391725 Si\n0.743075 0.664724 0.391725 Si\n0.662828 0.260812 0.392583 Si\n0.337172 0.739188 0.392583 Si\n0.739188 0.337172 0.892583 Si\n0.260812 0.662828 0.892583 Si\n0.335276 0.256925 0.891725 Si\n0.664724 0.743075 0.891725 Si\n0.739188 0.662828 0.607417 Si\n0.260812 0.337172 0.607417 Si\n0.335276 0.743075 0.608275 Si\n0.664724 0.256925 0.608275 Si\n0.256925 0.664724 0.108275 Si\n0.743075 0.335276 0.108275 Si\n0.662828 0.739188 0.107417 Si\n0.337172 0.260812 0.107417 Si\n0.102841 0.240688 0.338301 O\n0.897159 0.759312 0.338301 O\n0.746673 0.103304 0.335873 O\n0.253327 0.896696 0.335873 O\n0.896696 0.253327 0.835873 O\n0.103304 0.746673 0.835873 O\n0.240688 0.102841 0.838301 O\n0.759312 0.897159 0.838301 O\n0.896696 0.746673 0.664127 O\n0.103304 0.253327 0.664127 O\n0.240688 0.897159 0.661699 O\n0.759312 0.102841 0.661699 O\n0.102841 0.759312 0.161699 O\n0.897159 0.240688 0.161699 O\n0.746673 0.896696 0.164127 O\n0.253327 0.103304 0.164127 O\n0.230847 0.311191 0.500013 O\n0.769153 0.688809 0.500013 O\n0.688809 0.230847 0.499987 O\n0.311191 0.769153 0.499987 O\n0.769153 0.311191 0.999987 O\n0.230847 0.688809 0.999987 O\n0.311191 0.230847 0.000013 O\n0.688809 0.769153 0.000013 O\n0.451910 0.254455 0.365392 O\n0.548090 0.745545 0.365392 O\n0.741765 0.454263 0.366873 O\n0.258235 0.545737 0.366873 O\n0.545737 0.258235 0.866873 O\n0.454263 0.741765 0.866873 O\n0.254455 0.451910 0.865392 O\n0.745545 0.548090 0.865392 O\n0.545737 0.741765 0.633127 O\n0.454263 0.258235 0.633127 O\n0.254455 0.548090 0.634608 O\n0.745545 0.451910 0.634608 O\n0.451910 0.745545 0.134608 O\n0.548090 0.254455 0.134608 O\n0.741765 0.545737 0.133127 O\n0.258235 0.454263 0.133127 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"K",
"Na",
"Ca",
"Th",
"Si",
"O"
],
"chemical_system": "Ca-K-Na-O-Si-Th",
"density": 3.348126396010324,
"density_atomic": 0.07341335243693661,
"volume": 871.7760172439631,
"volume_molar": 8.203059198492706,
"formula_full": "K2 Na2 Ca2 Th2 Si16 O40",
"formula_reduced": "KNaCaTh(Si2O5)4",
"formula_anonymous": "ABCDE8F20",
"energy": -520.43998924,
"energy_per_atom": -8.131874831875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.95998924,
"band_gap": 4.908,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1234264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.057000Z",
"spacegroup": 112
},
{
"id": "mp-1234197",
"created_at": "2022-09-04T14:42:03.693510Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n5.436524 0.206594 -0.394246\n0.230548 6.457981 -0.824996\n-0.762835 -0.519283 11.995739\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.482108 0.748308 0.689821 Mg\n0.005782 0.003691 0.013468 Zn\n0.650538 0.835760 0.446661 Zn\n0.566100 0.344961 0.468058 Zn\n0.108077 0.017413 0.505200 Cu\n0.064721 0.526183 0.504012 Cu\n0.762090 0.346888 0.057734 H\n0.167474 0.615163 0.957249 H\n0.598391 0.236587 0.942254 H\n0.350339 0.719718 0.069338 H\n0.723470 0.618870 0.864981 H\n0.192405 0.331786 0.138945 H\n0.484204 0.749488 0.910830 H\n0.423788 0.191998 0.091352 H\n0.942643 0.230481 0.357272 H\n0.992635 0.826790 0.632253 H\n0.370699 0.060115 0.323021 H\n0.723434 0.055932 0.647378 H\n0.412686 0.578031 0.316849 H\n0.743624 0.398513 0.666654 H\n0.127118 0.253471 0.819008 S\n0.793405 0.716662 0.194977 S\n0.016494 0.244810 0.698538 O\n0.881240 0.783646 0.319148 O\n0.398255 0.273023 0.830443 O\n0.523480 0.678662 0.181775 O\n0.005521 0.435403 0.890757 O\n0.934332 0.520695 0.151769 O\n0.076384 0.052981 0.857127 O\n0.831696 0.887618 0.132614 O\n0.422656 0.076579 0.404926 O\n0.678228 0.912972 0.616819 O\n0.444720 0.591220 0.399811 O\n0.597802 0.466922 0.626653 O\n0.936286 0.264031 0.439116 O\n0.148933 0.785275 0.596895 O\n0.256867 0.746315 0.993737 O\n0.690012 0.212804 0.018288 O\n0.610109 0.743878 0.856458 O\n0.266013 0.187189 0.124060 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Mg",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.8461080355043125,
"density_atomic": 0.09604011223744377,
"volume": 416.49264112797385,
"volume_molar": 6.27044327594206,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.34135921,
"energy_per_atom": -5.43353398025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.97535921,
"band_gap": 1.3723,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.760000Z",
"spacegroup": 1
},
{
"id": "mp-1212364",
"created_at": "2022-09-04T14:41:57.917351Z",
"structure_string": "K4 Na4 Ti4 Si12 H8 O40\n1.0\n11.480988 0.000000 0.000000\n0.000000 6.465581 0.000000\n0.000000 3.269895 12.477597\nK Na Ti Si H O\n4 4 4 12 8 40\ndirect\n0.382280 0.683538 0.110264 K\n0.617720 0.316462 0.889736 K\n0.882280 0.316462 0.389736 K\n0.117720 0.683538 0.610264 K\n0.460450 0.786601 0.403084 Na\n0.539550 0.213399 0.596916 Na\n0.960450 0.213399 0.096916 Na\n0.039550 0.786601 0.903084 Na\n0.727551 0.885448 0.216001 Ti\n0.272449 0.114552 0.783999 Ti\n0.227551 0.114552 0.283999 Ti\n0.772449 0.885448 0.716001 Ti\n0.763484 0.800034 0.477400 Si\n0.236516 0.199966 0.522600 Si\n0.263484 0.199966 0.022600 Si\n0.736516 0.800034 0.977400 Si\n0.981557 0.847399 0.340871 Si\n0.018443 0.152601 0.659129 Si\n0.481557 0.152601 0.159129 Si\n0.518443 0.847399 0.840871 Si\n0.699339 0.417511 0.152281 Si\n0.300661 0.582489 0.847719 Si\n0.199339 0.582489 0.347719 Si\n0.800661 0.417511 0.652281 Si\n0.587928 0.446333 0.350948 H\n0.412072 0.553667 0.649052 H\n0.087928 0.553667 0.149052 H\n0.912072 0.446333 0.850948 H\n0.968565 0.672163 0.148883 H\n0.031435 0.327837 0.851117 H\n0.468565 0.327837 0.351117 H\n0.531435 0.672163 0.648883 H\n0.702876 0.574235 0.233222 O\n0.297124 0.425765 0.766778 O\n0.202876 0.425765 0.266778 O\n0.797124 0.574235 0.733222 O\n0.688120 0.856722 0.367990 O\n0.311880 0.143278 0.632010 O\n0.188120 0.143278 0.132010 O\n0.811880 0.856722 0.867990 O\n0.751405 0.540160 0.032420 O\n0.248595 0.459840 0.967580 O\n0.251405 0.459840 0.467580 O\n0.748595 0.540160 0.532420 O\n0.769274 0.934898 0.063253 O\n0.230726 0.065102 0.936747 O\n0.269274 0.065102 0.436747 O\n0.730726 0.934898 0.563253 O\n0.903934 0.849951 0.448029 O\n0.096066 0.150049 0.551971 O\n0.403934 0.150049 0.051971 O\n0.596066 0.849951 0.948029 O\n0.517173 0.401486 0.394227 O\n0.482827 0.598514 0.605773 O\n0.017173 0.598514 0.105773 O\n0.982827 0.401486 0.894227 O\n0.561773 0.370108 0.125849 O\n0.438227 0.629892 0.874151 O\n0.061773 0.629892 0.374151 O\n0.938227 0.370108 0.625849 O\n0.269043 0.804183 0.300943 O\n0.730957 0.195817 0.699057 O\n0.769043 0.195817 0.199057 O\n0.230957 0.804183 0.800943 O\n0.562326 0.940786 0.187743 O\n0.437674 0.059214 0.812257 O\n0.062326 0.059214 0.312257 O\n0.937674 0.940786 0.687743 O\n0.895654 0.823799 0.244805 O\n0.104346 0.176201 0.755195 O\n0.395654 0.176201 0.255195 O\n0.604346 0.823799 0.744805 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"K",
"Na",
"Ti",
"Si",
"H",
"O"
],
"chemical_system": "H-K-Na-O-Si-Ti",
"density": 2.554532194461822,
"density_atomic": 0.07773466330379517,
"volume": 926.2277205551982,
"volume_molar": 7.7470468180518735,
"formula_full": "K4 Na4 Ti4 Si12 H8 O40",
"formula_reduced": "KNaTiSi3(HO5)2",
"formula_anonymous": "ABCD2E3F10",
"energy": -533.7548748,
"energy_per_atom": -7.41326215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -506.2748748,
"band_gap": 3.3986,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.294000Z",
"spacegroup": 14
},
{
"id": "mp-1235403",
"created_at": "2022-09-04T14:42:06.555813Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.007662 4.242807 -0.054111\n-4.323633 -4.563239 0.195871\n-2.155912 1.849791 8.522908\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.356045 0.098875 0.214286 Sr\n0.924800 0.541105 0.205542 Sr\n0.112552 0.497069 0.786510 Sr\n0.621447 0.922461 0.804330 Sr\n0.465329 0.682791 0.129734 Li\n0.560934 0.414512 0.925043 Mn\n0.013004 0.017847 0.000368 Mn\n0.512451 0.236870 0.515514 Cu\n0.463137 0.806939 0.476172 Cu\n0.971892 0.244243 0.516822 Cu\n0.177706 0.007251 0.665778 S\n0.684509 0.488454 0.643555 S\n0.327903 0.504525 0.383114 S\n0.803764 0.031538 0.351725 S\n0.206584 0.320281 0.019992 O\n0.767148 0.659230 0.984839 O\n0.718880 0.162338 0.982224 O\n0.254622 0.822002 0.048023 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.51279620966509,
"density_atomic": 0.05753760269256232,
"volume": 312.8388941780989,
"volume_molar": 10.466443644129198,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -107.3992413,
"energy_per_atom": -5.966624516666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.3032413,
"band_gap": 1.0902000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0014135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.044000Z",
"spacegroup": 1
},
{
"id": "mp-753729",
"created_at": "2022-09-04T14:42:01.683770Z",
"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.338519 0.034382 -0.131756\n-1.849747 7.145131 -0.033326\n-0.840867 -2.094574 4.771573\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.582747 0.144965 0.211404 Li\n0.992305 0.996233 0.999498 Mn\n0.002602 0.504559 0.001383 V\n0.350171 0.231879 0.678370 P\n0.649584 0.772666 0.330002 P\n0.050134 0.342866 0.350720 H\n0.989345 0.667842 0.655940 H\n0.034069 0.721125 0.864700 O\n0.171903 0.373674 0.707261 O\n0.350215 0.634701 0.264767 O\n0.257595 0.077094 0.362504 O\n0.336293 0.130605 0.883305 O\n0.661639 0.889656 0.143091 O\n0.744776 0.924368 0.642753 O\n0.650716 0.355947 0.723293 O\n0.827368 0.630334 0.286092 O\n0.946704 0.276958 0.145966 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.0958667960037323,
"density_atomic": 0.09411057837554218,
"volume": 180.63856681618296,
"volume_molar": 6.3990051532454055,
"formula_full": "Li1 Mn1 V1 P2 H2 O10",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -126.905131,
"energy_per_atom": -7.4650077058823525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.667131,
"band_gap": 1.0341000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0020695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.261000Z",
"spacegroup": 1
},
{
"id": "mp-1199835",
"created_at": "2022-09-04T14:41:56.908478Z",
"structure_string": "Cs4 Fe4 P8 H12 C4 O40\n1.0\n8.011244 0.000000 -1.469170\n0.000000 10.415407 0.000000\n0.022212 0.000000 11.677513\nCs Fe P H C O\n4 4 8 12 4 40\ndirect\n0.053104 0.826757 0.662912 Cs\n0.553104 0.673243 0.162912 Cs\n0.946896 0.173243 0.337088 Cs\n0.446896 0.326757 0.837088 Cs\n0.043870 0.235012 0.999489 Fe\n0.543870 0.264988 0.499489 Fe\n0.956130 0.764988 0.000511 Fe\n0.456130 0.735012 0.500511 Fe\n0.852862 0.199717 0.720122 P\n0.352862 0.300283 0.220122 P\n0.147138 0.800283 0.279878 P\n0.647138 0.699717 0.779878 P\n0.250328 0.977086 0.956615 P\n0.750328 0.522914 0.456615 P\n0.749672 0.022914 0.043385 P\n0.249672 0.477086 0.543385 P\n0.774133 0.025546 0.791423 H\n0.274133 0.474454 0.291423 H\n0.225867 0.974454 0.208577 H\n0.725867 0.525546 0.708577 H\n0.047657 0.296803 0.638839 H\n0.547657 0.203197 0.138839 H\n0.952343 0.703197 0.361161 H\n0.452343 0.796803 0.861161 H\n0.456724 0.997146 0.106583 H\n0.956724 0.502854 0.606583 H\n0.543276 0.002854 0.893417 H\n0.043276 0.497146 0.393417 H\n0.923181 0.491254 0.029181 C\n0.423181 0.008746 0.529181 C\n0.076819 0.508746 0.970819 C\n0.576819 0.991254 0.470819 C\n0.900795 0.255336 0.841933 O\n0.400795 0.244664 0.341933 O\n0.099205 0.744664 0.158067 O\n0.599205 0.755336 0.658067 O\n0.691420 0.261680 0.657477 O\n0.191420 0.238320 0.157477 O\n0.308580 0.738320 0.342523 O\n0.808580 0.761680 0.842523 O\n0.831306 0.047979 0.725602 O\n0.331306 0.452021 0.225602 O\n0.168694 0.952021 0.274398 O\n0.668694 0.547979 0.774398 O\n0.996930 0.208529 0.646219 O\n0.496930 0.291471 0.146219 O\n0.003070 0.791471 0.353781 O\n0.503070 0.708529 0.853781 O\n0.093616 0.893158 0.938647 O\n0.593616 0.606842 0.438647 O\n0.906384 0.106842 0.061353 O\n0.406384 0.393158 0.561353 O\n0.207063 0.120820 0.939767 O\n0.707063 0.379180 0.439767 O\n0.792937 0.879180 0.060233 O\n0.292937 0.620820 0.560233 O\n0.372008 0.936786 0.876014 O\n0.872008 0.563214 0.376014 O\n0.627992 0.063214 0.123986 O\n0.127992 0.436786 0.623986 O\n0.340417 0.954181 0.089758 O\n0.840417 0.545819 0.589758 O\n0.659583 0.045819 0.910242 O\n0.159583 0.454181 0.410242 O\n0.889007 0.378374 0.056344 O\n0.389007 0.121626 0.556344 O\n0.110993 0.621626 0.943656 O\n0.610993 0.878374 0.443656 O\n0.156922 0.407404 0.955022 O\n0.656922 0.092596 0.455022 O\n0.843078 0.592596 0.044978 O\n0.343078 0.907404 0.544978 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Cs",
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Cs-Fe-H-O-P",
"density": 2.9010935786984935,
"density_atomic": 0.07386768104325919,
"volume": 974.7158565575461,
"volume_molar": 8.152605679435434,
"formula_full": "Cs4 Fe4 P8 H12 C4 O40",
"formula_reduced": "CsFeP2H3CO10",
"formula_anonymous": "ABCD2E3F10",
"energy": -506.37561618,
"energy_per_atom": -7.0329946691666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.87161618,
"band_gap": 2.6647,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9981671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.311000Z",
"spacegroup": 14
},
{
"id": "mp-684968",
"created_at": "2022-09-04T14:42:48.704664Z",
"structure_string": "Ba2 Yb2 Al4 Si2 N10 O4\n1.0\n5.739763 3.159573 0.000000\n-5.739763 3.159573 0.000000\n0.000000 1.616534 8.774737\nBa Yb Al Si N O\n2 2 4 2 10 4\ndirect\n0.667898 0.397380 0.820219 Ba\n0.397380 0.667898 0.320219 Ba\n0.711584 0.290077 0.206916 Yb\n0.290077 0.711584 0.706916 Yb\n0.348609 0.164880 0.525439 Al\n0.801323 0.141566 0.566895 Al\n0.164880 0.348609 0.025439 Al\n0.141566 0.801323 0.066895 Al\n0.871302 0.635085 0.456392 Si\n0.635085 0.871302 0.956392 Si\n0.998178 0.007705 0.965096 N\n0.489232 0.989402 0.052285 N\n0.495870 0.564016 0.008544 N\n0.025198 0.519346 0.984566 N\n0.989402 0.489232 0.552285 N\n0.014462 0.913809 0.831658 N\n0.564016 0.495870 0.508544 N\n0.007705 0.998178 0.465096 N\n0.519346 0.025198 0.484566 N\n0.913809 0.014462 0.331658 N\n0.240643 0.054477 0.737216 O\n0.678604 0.979339 0.766273 O\n0.054477 0.240643 0.237216 O\n0.979339 0.678604 0.266273 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 5.159565752501327,
"density_atomic": 0.07540927810323948,
"volume": 318.2632244157366,
"volume_molar": 7.985941400679311,
"formula_full": "Ba2 Yb2 Al4 Si2 N10 O4",
"formula_reduced": "BaYbAl2SiN5O2",
"formula_anonymous": "ABCD2E2F5",
"energy": -168.01955962,
"energy_per_atom": -7.0008149841666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.66155962,
"band_gap": 0.9192,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.254000Z",
"spacegroup": 9
}
]
}