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=structure_string&page=141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=structure_string&page=139",
"results": [
{
"id": "mp-532212",
"created_at": "2022-09-04T14:47:06.233359Z",
"structure_string": "Al20 Co10 O40\n1.0\n23.724066 -2.890749 0.000000\n23.724066 2.890749 0.000000\n23.371831 0.000000 4.994520\nAl Co O\n20 10 40\ndirect\n0.649011 0.649011 0.649011 Al\n0.121586 0.631968 0.121586 Al\n0.249694 0.249694 0.249694 Al\n0.631968 0.121586 0.121586 Al\n0.121586 0.121586 0.631968 Al\n0.722899 0.229062 0.722899 Al\n0.229062 0.722899 0.722899 Al\n0.324687 0.825444 0.324687 Al\n0.722899 0.722899 0.229062 Al\n0.524787 0.524787 0.524787 Al\n0.825444 0.324687 0.324687 Al\n0.324687 0.324687 0.825444 Al\n0.924863 0.424669 0.924863 Al\n0.424669 0.924863 0.924863 Al\n0.124865 0.124865 0.124865 Al\n0.523226 0.029042 0.523226 Al\n0.924863 0.924863 0.424669 Al\n0.724913 0.724913 0.724913 Al\n0.029042 0.523226 0.523226 Al\n0.523226 0.523226 0.029042 Al\n0.000768 0.000768 0.000768 Co\n0.325601 0.325601 0.325601 Co\n0.600538 0.600538 0.600538 Co\n0.925216 0.925216 0.925216 Co\n0.199988 0.199988 0.199988 Co\n0.850371 0.850371 0.850371 Co\n0.449947 0.449947 0.449947 Co\n0.799777 0.799777 0.799777 Co\n0.049203 0.049203 0.049203 Co\n0.400193 0.400193 0.400193 Co\n0.467710 0.467710 0.983636 O\n0.276036 0.276036 0.276036 O\n0.983636 0.467710 0.467710 O\n0.467710 0.983636 0.467710 O\n0.071998 0.071998 0.575473 O\n0.791118 0.249500 0.791118 O\n0.972690 0.972690 0.972690 O\n0.249500 0.791118 0.791118 O\n0.878938 0.878938 0.878938 O\n0.575473 0.071998 0.071998 O\n0.071998 0.575473 0.071998 O\n0.791118 0.791118 0.249500 O\n0.655401 0.655401 0.211555 O\n0.395985 0.835200 0.395985 O\n0.572239 0.572239 0.572239 O\n0.211555 0.655401 0.655401 O\n0.835200 0.395985 0.395985 O\n0.478018 0.478018 0.478018 O\n0.655401 0.211555 0.655401 O\n0.395985 0.395985 0.835200 O\n0.254590 0.254590 0.812805 O\n0.995252 0.437521 0.995252 O\n0.437521 0.995252 0.995252 O\n0.172160 0.172160 0.172160 O\n0.077590 0.077590 0.077590 O\n0.812805 0.254590 0.254590 O\n0.254590 0.812805 0.254590 O\n0.995252 0.995252 0.437521 O\n0.851927 0.851927 0.417752 O\n0.595538 0.036892 0.595538 O\n0.036892 0.595538 0.595538 O\n0.772063 0.772063 0.772063 O\n0.674999 0.674999 0.674999 O\n0.417752 0.851927 0.851927 O\n0.851927 0.417752 0.851927 O\n0.595538 0.595538 0.036892 O\n0.190791 0.651962 0.190791 O\n0.372772 0.372772 0.372772 O\n0.651962 0.190791 0.190791 O\n0.190791 0.190791 0.651962 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.287840542713413,
"density_atomic": 0.10218208971687005,
"volume": 685.0515603464229,
"volume_molar": 5.893538463233989,
"formula_full": "Al20 Co10 O40",
"formula_reduced": "Al2CoO4",
"formula_anonymous": "AB2C4",
"energy": -540.0476515299999,
"energy_per_atom": -7.71496645042857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.18765153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0014862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.840000Z",
"spacegroup": 160
},
{
"id": "mp-1214905",
"created_at": "2022-09-04T14:48:01.688313Z",
"structure_string": "Al20 Co3 B6\n1.0\n0.000000 5.678629 5.678629\n5.678629 0.000000 5.678629\n5.678629 5.678629 0.000000\nAl Co B\n20 3 6\ndirect\n0.376742 0.376742 0.376742 Al\n0.623258 0.623258 0.623258 Al\n0.376742 0.376742 0.869775 Al\n0.376742 0.869775 0.376742 Al\n0.623258 0.623258 0.130225 Al\n0.623258 0.130225 0.623258 Al\n0.869775 0.376742 0.376742 Al\n0.130225 0.623258 0.623258 Al\n0.335870 0.000000 0.000000 Al\n0.664130 0.000000 0.000000 Al\n0.000000 0.335870 0.664130 Al\n0.000000 0.664130 0.335870 Al\n0.000000 0.335870 0.000000 Al\n0.664130 0.000000 0.335870 Al\n0.000000 0.664130 0.000000 Al\n0.335870 0.000000 0.664130 Al\n0.000000 0.000000 0.335870 Al\n0.000000 0.000000 0.664130 Al\n0.664130 0.335870 0.000000 Al\n0.335870 0.664130 0.000000 Al\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Co\n0.717007 0.282993 0.282993 B\n0.282993 0.717007 0.717007 B\n0.282993 0.717007 0.282993 B\n0.717007 0.282993 0.717007 B\n0.282993 0.282993 0.717007 B\n0.717007 0.717007 0.282993 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Al",
"Co",
"B"
],
"chemical_system": "Al-B-Co",
"density": 3.5424555794547166,
"density_atomic": 0.07918401418374751,
"volume": 366.2355375506113,
"volume_molar": 7.605248132565679,
"formula_full": "Al20 Co3 B6",
"formula_reduced": "Al20(CoB2)3",
"formula_anonymous": "A3B6C20",
"energy": -133.53711285,
"energy_per_atom": -4.604728029310345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.53711285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1987805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.324000Z",
"spacegroup": 225
},
{
"id": "mp-196",
"created_at": "2022-09-04T14:43:58.722974Z",
"structure_string": "Al20 Co8\n1.0\n3.835590 -6.643437 0.000000\n3.835590 6.643437 0.000000\n0.000000 0.000000 7.593683\nAl Co\n20 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.467741 0.935483 0.250000 Al\n0.532259 0.467741 0.750000 Al\n0.935483 0.467741 0.750000 Al\n0.064517 0.532259 0.250000 Al\n0.467741 0.532259 0.250000 Al\n0.532259 0.064517 0.750000 Al\n0.194481 0.388962 0.940242 Al\n0.805519 0.194481 0.440242 Al\n0.388962 0.194481 0.440242 Al\n0.611038 0.805519 0.940242 Al\n0.194481 0.805519 0.940242 Al\n0.805519 0.611038 0.059758 Al\n0.805519 0.194481 0.059758 Al\n0.805519 0.611038 0.440242 Al\n0.388962 0.194481 0.059758 Al\n0.611038 0.805519 0.559758 Al\n0.194481 0.388962 0.559758 Al\n0.194481 0.805519 0.559758 Al\n0.333333 0.666667 0.750000 Co\n0.666667 0.333333 0.250000 Co\n0.127435 0.254870 0.250000 Co\n0.872565 0.127435 0.750000 Co\n0.254870 0.127435 0.750000 Co\n0.745130 0.872565 0.250000 Co\n0.127435 0.872565 0.250000 Co\n0.872565 0.745130 0.750000 Co\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Al",
"Co"
],
"chemical_system": "Al-Co",
"density": 4.338445784132515,
"density_atomic": 0.07235200548820661,
"volume": 386.99687466941054,
"volume_molar": 8.323391617640246,
"formula_full": "Al20 Co8",
"formula_reduced": "Al5Co2",
"formula_anonymous": "A2B5",
"energy": -144.68345725,
"energy_per_atom": -5.167266330357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.68345725,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.731000Z",
"spacegroup": 194
},
{
"id": "mp-532426",
"created_at": "2022-09-04T14:46:17.687144Z",
"structure_string": "Al20 Cu10 O40\n1.0\n2.874422 5.006587 0.000000\n-2.874422 5.006587 0.000000\n0.000000 3.117418 23.505950\nAl Cu O\n20 10 40\ndirect\n0.652598 0.652598 0.050553 Al\n0.120740 0.628746 0.125393 Al\n0.254478 0.254478 0.249205 Al\n0.325264 0.325264 0.023402 Al\n0.628746 0.120740 0.125393 Al\n0.720520 0.228932 0.325556 Al\n0.924147 0.924147 0.223762 Al\n0.854469 0.854469 0.449130 Al\n0.228932 0.720520 0.325556 Al\n0.320566 0.829090 0.525453 Al\n0.524188 0.524188 0.423866 Al\n0.454923 0.454923 0.648037 Al\n0.829090 0.320566 0.525453 Al\n0.920859 0.427915 0.725720 Al\n0.125349 0.125349 0.623922 Al\n0.523067 0.523067 0.925336 Al\n0.427915 0.920859 0.725720 Al\n0.722387 0.722387 0.826610 Al\n0.522862 0.027372 0.925191 Al\n0.027372 0.522862 0.925191 Al\n0.000628 0.000628 0.999003 Cu\n0.599071 0.599071 0.200202 Cu\n0.120353 0.120353 0.125312 Cu\n0.198892 0.198892 0.400254 Cu\n0.720051 0.720051 0.325687 Cu\n0.799054 0.799054 0.600915 Cu\n0.320203 0.320203 0.525403 Cu\n0.399556 0.399556 0.800797 Cu\n0.921140 0.921140 0.725922 Cu\n0.048339 0.048339 0.849508 Cu\n0.996896 0.481708 0.073843 O\n0.481708 0.996896 0.073843 O\n0.286371 0.286371 0.171188 O\n0.792985 0.792985 0.171938 O\n0.596276 0.080433 0.273953 O\n0.466395 0.466395 0.077087 O\n0.886952 0.886952 0.370919 O\n0.080433 0.596276 0.273953 O\n0.780362 0.236892 0.174210 O\n0.963007 0.963007 0.082102 O\n0.392854 0.392854 0.372163 O\n0.236892 0.780362 0.174210 O\n0.067600 0.067600 0.276076 O\n0.196087 0.680607 0.473774 O\n0.680607 0.196087 0.473774 O\n0.379752 0.837307 0.374329 O\n0.562372 0.562372 0.282783 O\n0.487531 0.487531 0.569796 O\n0.993249 0.993249 0.571895 O\n0.794957 0.283847 0.672447 O\n0.667939 0.667939 0.475609 O\n0.837307 0.379752 0.374329 O\n0.283847 0.794957 0.672447 O\n0.086769 0.086769 0.763308 O\n0.980149 0.438788 0.573815 O\n0.162666 0.162666 0.482656 O\n0.593184 0.593184 0.772404 O\n0.412992 0.850935 0.880456 O\n0.271091 0.271091 0.673880 O\n0.438788 0.980149 0.573815 O\n0.850935 0.412992 0.880456 O\n0.577660 0.037416 0.775689 O\n0.674518 0.674518 0.973714 O\n0.765651 0.765651 0.683769 O\n0.195905 0.195905 0.972490 O\n0.851358 0.851358 0.880640 O\n0.037416 0.577660 0.775689 O\n0.370591 0.370591 0.884340 O\n0.196783 0.635514 0.972395 O\n0.635514 0.196783 0.972395 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-O",
"density": 4.454937387700279,
"density_atomic": 0.10346606700203716,
"volume": 676.5503128539888,
"volume_molar": 5.820401736041082,
"formula_full": "Al20 Cu10 O40",
"formula_reduced": "Al2CuO4",
"formula_anonymous": "AB2C4",
"energy": -498.90407578,
"energy_per_atom": -7.127201082571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.42407578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1357292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.794000Z",
"spacegroup": 8
},
{
"id": "mp-1256333",
"created_at": "2022-09-04T14:48:27.223320Z",
"structure_string": "Al20 Cu12 Si24 O84 F24\n1.0\n14.570602 0.000201 -0.000101\n0.000156 8.924857 -0.000015\n-0.000084 -0.000029 14.059321\nAl Cu Si O F\n20 12 24 84 24\ndirect\n0.197269 0.379391 0.952974 Al\n0.532428 0.365890 0.952562 Al\n0.863685 0.372985 0.952804 Al\n0.300891 0.865936 0.547444 Al\n0.636052 0.879384 0.547037 Al\n0.969641 0.872980 0.547201 Al\n0.037267 0.143085 0.453384 Al\n0.360961 0.140261 0.455692 Al\n0.296053 0.856906 0.953399 Al\n0.972379 0.859754 0.955685 Al\n0.472382 0.640249 0.044301 Al\n0.796063 0.643128 0.046594 Al\n0.136067 0.620616 0.452973 Al\n0.469653 0.627017 0.452814 Al\n0.800906 0.634102 0.452554 Al\n0.032430 0.134086 0.047441 Al\n0.363684 0.127016 0.047209 Al\n0.697284 0.120609 0.047033 Al\n0.537282 0.356868 0.546616 Al\n0.860952 0.359749 0.544293 Al\n0.285267 0.842621 0.748959 Cu\n0.616135 0.845046 0.752407 Cu\n0.953492 0.850066 0.750882 Cu\n0.116198 0.654905 0.247610 Cu\n0.453488 0.649850 0.249132 Cu\n0.785312 0.657426 0.251034 Cu\n0.217137 0.345119 0.747608 Cu\n0.548048 0.342520 0.751051 Cu\n0.879862 0.350140 0.749134 Cu\n0.048044 0.157397 0.248951 Cu\n0.379848 0.149930 0.250879 Cu\n0.717192 0.154926 0.252385 Cu\n0.032091 0.553257 0.849494 Si\n0.367329 0.553169 0.851310 Si\n0.696590 0.559645 0.851223 Si\n0.137152 0.054514 0.851674 Si\n0.468633 0.050592 0.852014 Si\n0.808706 0.056920 0.856682 Si\n0.196164 0.945513 0.351677 Si\n0.524631 0.943079 0.356686 Si\n0.864682 0.949392 0.352002 Si\n0.301249 0.446750 0.349503 Si\n0.636752 0.440308 0.351226 Si\n0.966001 0.446832 0.351306 Si\n0.308722 0.443108 0.143317 Si\n0.637184 0.445538 0.148312 Si\n0.968669 0.449386 0.147988 Si\n0.136718 0.059770 0.648765 Si\n0.465972 0.053167 0.648694 Si\n0.801224 0.053280 0.650516 Si\n0.196597 0.940259 0.148773 Si\n0.532116 0.946718 0.150512 Si\n0.867359 0.946829 0.148684 Si\n0.024619 0.556893 0.643309 Si\n0.364661 0.550630 0.647989 Si\n0.696152 0.554452 0.648311 Si\n0.257676 0.481508 0.243793 O\n0.586561 0.490585 0.249365 O\n0.912486 0.479155 0.249622 O\n0.172435 0.763543 0.348017 O\n0.504306 0.757146 0.350586 O\n0.844306 0.761290 0.352072 O\n0.009394 0.738330 0.850108 O\n0.343076 0.736445 0.849951 O\n0.675664 0.738297 0.845191 O\n0.329060 0.257169 0.149428 O\n0.660926 0.263571 0.151987 O\n0.989048 0.261272 0.147934 O\n0.096918 0.038647 0.349877 O\n0.425264 0.036663 0.354178 O\n0.763222 0.022057 0.340349 O\n0.062032 0.546500 0.350157 O\n0.403643 0.534662 0.350652 O\n0.733854 0.542367 0.352364 O\n0.233824 0.957706 0.647631 O\n0.561997 0.953474 0.649860 O\n0.903607 0.965338 0.649363 O\n0.070132 0.522037 0.159639 O\n0.408092 0.536682 0.145819 O\n0.736414 0.538698 0.150088 O\n0.099490 0.042331 0.147633 O\n0.429725 0.034645 0.149363 O\n0.771330 0.046509 0.149847 O\n0.157614 0.238387 0.654782 O\n0.490207 0.236427 0.650045 O\n0.823934 0.238336 0.649873 O\n0.323957 0.261679 0.350118 O\n0.657664 0.261691 0.345190 O\n0.990242 0.263546 0.349934 O\n0.263099 0.985793 0.442290 O\n0.580062 0.974792 0.450810 O\n0.932626 0.992665 0.441586 O\n0.068378 0.014305 0.560006 O\n0.399755 0.007289 0.558876 O\n0.735856 0.992498 0.570326 O\n0.271303 0.453494 0.850154 O\n0.599496 0.457610 0.852380 O\n0.929700 0.465343 0.850639 O\n0.264939 0.985707 0.060016 O\n0.597484 0.007494 0.070325 O\n0.933566 0.992725 0.058866 O\n0.097462 0.492508 0.929693 O\n0.433556 0.507267 0.941121 O\n0.764934 0.514299 0.939993 O\n0.246793 0.990541 0.250630 O\n0.575698 0.981453 0.256220 O\n0.920873 0.979133 0.250371 O\n0.253268 0.474786 0.049199 O\n0.570236 0.485772 0.057699 O\n0.900714 0.492656 0.058411 O\n0.235877 0.507508 0.429697 O\n0.568415 0.485689 0.440005 O\n0.899780 0.492725 0.441120 O\n0.080072 0.525211 0.549194 O\n0.432625 0.507346 0.558420 O\n0.763099 0.514218 0.557697 O\n0.075667 0.518494 0.743787 O\n0.420841 0.520853 0.749625 O\n0.746781 0.509402 0.749364 O\n0.263188 0.478005 0.659636 O\n0.596924 0.461308 0.650102 O\n0.925251 0.463315 0.645811 O\n0.070218 0.014237 0.942285 O\n0.400686 0.007323 0.941590 O\n0.753275 0.025214 0.950804 O\n0.160899 0.236475 0.848009 O\n0.489032 0.238673 0.852092 O\n0.829040 0.242851 0.850575 O\n0.175709 0.761651 0.154807 O\n0.509415 0.761654 0.149881 O\n0.843131 0.763551 0.150036 O\n0.236377 0.961329 0.849897 O\n0.570102 0.977916 0.840361 O\n0.908068 0.963326 0.854168 O\n0.086516 0.009520 0.750622 O\n0.412448 0.020861 0.750378 O\n0.757632 0.018553 0.756218 O\n0.004280 0.742830 0.649422 O\n0.344274 0.738738 0.647932 O\n0.672406 0.736421 0.651995 O\n0.131321 0.254618 0.030861 F\n0.463465 0.250703 0.030416 F\n0.794950 0.266376 0.034065 F\n0.026364 0.750051 0.036714 F\n0.365874 0.749542 0.034108 F\n0.700027 0.751258 0.035433 F\n0.202006 0.745402 0.530862 F\n0.538388 0.733622 0.534072 F\n0.869869 0.749283 0.530411 F\n0.306988 0.249990 0.536717 F\n0.633326 0.248750 0.535477 F\n0.967466 0.250471 0.534093 F\n0.200007 0.748818 0.964603 F\n0.526367 0.749937 0.963265 F\n0.865870 0.750466 0.965870 F\n0.133329 0.251147 0.464561 F\n0.467487 0.249516 0.465888 F\n0.806970 0.250060 0.463255 F\n0.038385 0.766377 0.465937 F\n0.369879 0.750741 0.469604 F\n0.702020 0.754644 0.469137 F\n0.294949 0.233626 0.965939 F\n0.631315 0.245347 0.969142 F\n0.963459 0.249281 0.969593 F\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Al",
"Cu",
"Si",
"O",
"F"
],
"chemical_system": "Al-Cu-F-O-Si",
"density": 3.429689248966099,
"density_atomic": 0.08970171360775421,
"volume": 1828.2816838609772,
"volume_molar": 6.713518078744284,
"formula_full": "Al20 Cu12 Si24 O84 F24",
"formula_reduced": "Al5Cu3Si6(O7F2)3",
"formula_anonymous": "A3B5C6D6E21",
"energy": -1185.40068772,
"energy_per_atom": -7.228052973902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1116.60468772,
"band_gap": 0.1764000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.998000Z",
"spacegroup": 19
},
{
"id": "mp-1228374",
"created_at": "2022-09-04T14:39:05.273560Z",
"structure_string": "Al20 Fe4 Ni4\n1.0\n3.848867 -6.667565 0.000000\n3.848867 6.667565 0.000000\n0.000000 0.000000 7.667702\nAl Fe Ni\n20 4 4\ndirect\n0.609473 0.802146 0.310969 Al\n0.197854 0.390527 0.310969 Al\n0.192679 0.807321 0.314202 Al\n0.393528 0.196477 0.196847 Al\n0.803523 0.606472 0.196847 Al\n0.803855 0.196145 0.191630 Al\n0.393528 0.196477 0.803153 Al\n0.803523 0.606472 0.803153 Al\n0.803855 0.196145 0.808370 Al\n0.609473 0.802146 0.689031 Al\n0.197854 0.390527 0.689031 Al\n0.192679 0.807321 0.685798 Al\n0.000589 0.999411 0.253935 Al\n0.000589 0.999411 0.746065 Al\n0.940345 0.471882 0.500000 Al\n0.528118 0.059655 0.500000 Al\n0.532978 0.467022 0.500000 Al\n0.059913 0.529787 0.000000 Al\n0.470213 0.940087 0.000000 Al\n0.469789 0.530211 0.000000 Al\n0.332332 0.667668 0.500000 Fe\n0.665054 0.334946 0.000000 Fe\n0.254073 0.129158 0.500000 Fe\n0.870842 0.745927 0.500000 Fe\n0.873025 0.126975 0.500000 Ni\n0.748940 0.876225 0.000000 Ni\n0.123775 0.251060 0.000000 Ni\n0.127468 0.872532 0.000000 Ni\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Ni"
],
"chemical_system": "Al-Fe-Ni",
"density": 4.210080607351208,
"density_atomic": 0.0711479919872863,
"volume": 393.5458924125845,
"volume_molar": 8.46424557010143,
"formula_full": "Al20 Fe4 Ni4",
"formula_reduced": "Al5FeNi",
"formula_anonymous": "ABC5",
"energy": -142.59849008,
"energy_per_atom": -5.092803217142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.59849008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.560000Z",
"spacegroup": 38
},
{
"id": "mp-28499",
"created_at": "2022-09-04T14:39:40.235055Z",
"structure_string": "Al20 Ge4 O38\n1.0\n2.962678 -15.426739 0.000000\n2.962678 15.426739 0.000000\n0.000000 0.000000 7.832986\nAl Ge O\n20 4 38\ndirect\n0.302313 0.184031 0.989409 Al\n0.697687 0.815969 0.489409 Al\n0.815969 0.697687 0.989409 Al\n0.184031 0.302313 0.489409 Al\n0.972288 0.027712 0.832159 Al\n0.027712 0.972288 0.332159 Al\n0.476545 0.523455 0.817371 Al\n0.523455 0.476545 0.317371 Al\n0.223681 0.776319 0.845445 Al\n0.776319 0.223681 0.345445 Al\n0.144745 0.855255 0.177900 Al\n0.855255 0.144745 0.677900 Al\n0.401112 0.598888 0.162931 Al\n0.598888 0.401112 0.662931 Al\n0.902032 0.097968 0.162688 Al\n0.097968 0.902032 0.662688 Al\n0.938295 0.568493 0.513983 Al\n0.061705 0.431507 0.013983 Al\n0.431507 0.061705 0.513983 Al\n0.568493 0.938295 0.013983 Al\n0.382188 0.617812 0.783901 Ge\n0.617812 0.382188 0.283901 Ge\n0.245162 0.754838 0.202540 Ge\n0.754838 0.245162 0.702540 Ge\n0.070279 0.929721 0.474635 O\n0.929721 0.070279 0.974635 O\n0.803174 0.196826 0.555055 O\n0.196826 0.803174 0.055055 O\n0.575467 0.424533 0.445548 O\n0.424533 0.575467 0.945548 O\n0.719651 0.783317 0.705534 O\n0.280349 0.216683 0.205534 O\n0.216683 0.280349 0.705534 O\n0.783317 0.719651 0.205534 O\n0.977563 0.531373 0.714851 O\n0.022437 0.468627 0.214851 O\n0.468627 0.022437 0.714851 O\n0.531373 0.977563 0.214851 O\n0.897744 0.592951 0.303458 O\n0.102256 0.407049 0.803458 O\n0.407049 0.102256 0.303458 O\n0.592951 0.897744 0.803458 O\n0.163533 0.344317 0.278105 O\n0.836467 0.655683 0.778105 O\n0.655683 0.836467 0.278105 O\n0.344317 0.163533 0.778105 O\n0.025590 0.974410 0.914397 O\n0.974410 0.025590 0.414397 O\n0.156717 0.843283 0.614105 O\n0.843283 0.156717 0.114105 O\n0.653316 0.346684 0.585179 O\n0.346684 0.653316 0.085179 O\n0.402108 0.597892 0.576251 O\n0.597892 0.402108 0.076251 O\n0.902231 0.097769 0.563040 O\n0.097769 0.902231 0.063040 O\n0.217880 0.782120 0.404644 O\n0.782120 0.217880 0.904644 O\n0.725248 0.274752 0.454568 O\n0.274752 0.725248 0.954568 O\n0.474049 0.525951 0.421964 O\n0.525951 0.474049 0.921964 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Al",
"Ge",
"O"
],
"chemical_system": "Al-Ge-O",
"density": 3.3353604894349727,
"density_atomic": 0.08659159893313173,
"volume": 716.004794505273,
"volume_molar": 6.9546478344284335,
"formula_full": "Al20 Ge4 O38",
"formula_reduced": "Al10Ge2O19",
"formula_anonymous": "A2B10C19",
"energy": -476.0052641,
"energy_per_atom": -7.677504259677419,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.8992641,
"band_gap": 2.1205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.359000Z",
"spacegroup": 36
},
{
"id": "mp-1202309",
"created_at": "2022-09-04T14:40:43.561589Z",
"structure_string": "Al20 H80 N20 F80\n1.0\n11.758454 0.000000 0.000000\n-0.000000 11.758454 0.000000\n0.000000 -0.000000 12.918508\nAl H N F\n20 80 20 80\ndirect\n0.250000 0.250000 0.746469 Al\n0.250000 0.250000 0.246469 Al\n0.750000 0.750000 0.253531 Al\n0.750000 0.750000 0.753531 Al\n0.174509 0.542800 0.753266 Al\n0.174509 0.957200 0.253266 Al\n0.325491 0.542800 0.253266 Al\n0.325491 0.957200 0.753266 Al\n0.542800 0.174509 0.753266 Al\n0.957200 0.174509 0.253266 Al\n0.542800 0.325491 0.253266 Al\n0.957200 0.325491 0.753266 Al\n0.825491 0.457200 0.246734 Al\n0.825491 0.042800 0.746734 Al\n0.674509 0.457200 0.746734 Al\n0.674509 0.042800 0.246734 Al\n0.457200 0.825491 0.246734 Al\n0.042800 0.825491 0.746734 Al\n0.457200 0.674509 0.746734 Al\n0.042800 0.674509 0.246734 Al\n0.134125 0.467139 0.997404 H\n0.134125 0.032861 0.497404 H\n0.365875 0.467139 0.497404 H\n0.365875 0.032861 0.997404 H\n0.467139 0.134125 0.997404 H\n0.032861 0.134125 0.497404 H\n0.467139 0.365875 0.497404 H\n0.032861 0.365875 0.997404 H\n0.865875 0.532861 0.002596 H\n0.865875 0.967139 0.502596 H\n0.634125 0.532861 0.502596 H\n0.634125 0.967139 0.002596 H\n0.532861 0.865875 0.002596 H\n0.967139 0.865875 0.502596 H\n0.532861 0.634125 0.502596 H\n0.967139 0.634125 0.002596 H\n0.058261 0.441739 0.107968 H\n0.058261 0.058261 0.607968 H\n0.441739 0.441739 0.607968 H\n0.441739 0.058261 0.107968 H\n0.941739 0.558261 0.892032 H\n0.941739 0.941739 0.392032 H\n0.558261 0.558261 0.392032 H\n0.558261 0.941739 0.892032 H\n0.154369 0.345631 0.065534 H\n0.154369 0.154369 0.565534 H\n0.345631 0.345631 0.565534 H\n0.345631 0.154369 0.065534 H\n0.845631 0.654369 0.934466 H\n0.845631 0.845631 0.434466 H\n0.654369 0.654369 0.434466 H\n0.654369 0.845631 0.934466 H\n0.111589 0.010653 0.916161 H\n0.111589 0.489347 0.416161 H\n0.388411 0.010653 0.416161 H\n0.388411 0.489347 0.916161 H\n0.010653 0.111589 0.916161 H\n0.489347 0.111589 0.416161 H\n0.010653 0.388411 0.416161 H\n0.489347 0.388411 0.916161 H\n0.888411 0.989347 0.083839 H\n0.888411 0.510653 0.583839 H\n0.611589 0.989347 0.583839 H\n0.611589 0.510653 0.083839 H\n0.989347 0.888411 0.083839 H\n0.510653 0.888411 0.583839 H\n0.989347 0.611589 0.583839 H\n0.510653 0.611589 0.083839 H\n0.150023 0.150023 0.922187 H\n0.150023 0.349977 0.422187 H\n0.349977 0.150023 0.422187 H\n0.349977 0.349977 0.922187 H\n0.849977 0.849977 0.077813 H\n0.849977 0.650023 0.577813 H\n0.650023 0.849977 0.577813 H\n0.650023 0.650023 0.077813 H\n0.085779 0.085779 0.023947 H\n0.085779 0.414221 0.523947 H\n0.414221 0.085779 0.523947 H\n0.414221 0.414221 0.023947 H\n0.914221 0.914221 0.976053 H\n0.914221 0.585779 0.476053 H\n0.585779 0.914221 0.476053 H\n0.585779 0.585779 0.976053 H\n0.248876 0.677732 0.954283 H\n0.248876 0.822268 0.454283 H\n0.251124 0.677732 0.454283 H\n0.251124 0.822268 0.954283 H\n0.677732 0.248876 0.954283 H\n0.822268 0.248876 0.454283 H\n0.677732 0.251124 0.454283 H\n0.822268 0.251124 0.954283 H\n0.751124 0.322268 0.045717 H\n0.751124 0.177732 0.545717 H\n0.748876 0.322268 0.545717 H\n0.748876 0.177732 0.045717 H\n0.322268 0.751124 0.045717 H\n0.177732 0.751124 0.545717 H\n0.322268 0.748876 0.545717 H\n0.177732 0.748876 0.045717 H\n0.094030 0.405970 0.042853 N\n0.094030 0.094030 0.542853 N\n0.405970 0.405970 0.542853 N\n0.405970 0.094030 0.042853 N\n0.905970 0.594030 0.957147 N\n0.905970 0.905970 0.457147 N\n0.594030 0.594030 0.457147 N\n0.594030 0.905970 0.957147 N\n0.089857 0.089857 0.944089 N\n0.089857 0.410143 0.444089 N\n0.410143 0.089857 0.444089 N\n0.410143 0.410143 0.944089 N\n0.910143 0.910143 0.055911 N\n0.910143 0.589857 0.555911 N\n0.589857 0.910143 0.555911 N\n0.589857 0.589857 0.055911 N\n0.250000 0.750000 -0.000000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 -0.000000 N\n0.750000 0.250000 0.500000 N\n0.250000 0.250000 0.606987 F\n0.250000 0.250000 0.106987 F\n0.750000 0.750000 0.393013 F\n0.750000 0.750000 0.893013 F\n0.250000 0.250000 0.885307 F\n0.250000 0.250000 0.385307 F\n0.750000 0.750000 0.114693 F\n0.750000 0.750000 0.614693 F\n0.033724 0.466276 0.775701 F\n0.033724 0.033724 0.275701 F\n0.466276 0.466276 0.275701 F\n0.466276 0.033724 0.775701 F\n0.966276 0.533724 0.224299 F\n0.966276 0.966276 0.724299 F\n0.533724 0.533724 0.724299 F\n0.533724 0.966276 0.224299 F\n0.149103 0.542894 0.618555 F\n0.149103 0.957106 0.118555 F\n0.350897 0.542894 0.118555 F\n0.350897 0.957106 0.618555 F\n0.542894 0.149103 0.618555 F\n0.957106 0.149103 0.118555 F\n0.542894 0.350897 0.118555 F\n0.957106 0.350897 0.618555 F\n0.850897 0.457106 0.381445 F\n0.850897 0.042894 0.881445 F\n0.649103 0.457106 0.881445 F\n0.649103 0.042894 0.381445 F\n0.457106 0.850897 0.381445 F\n0.042894 0.850897 0.881445 F\n0.457106 0.649103 0.881445 F\n0.042894 0.649103 0.381445 F\n0.108213 0.683409 0.764982 F\n0.108213 0.816591 0.264982 F\n0.391787 0.683409 0.264982 F\n0.391787 0.816591 0.764982 F\n0.683409 0.108213 0.764982 F\n0.816591 0.108213 0.264982 F\n0.683409 0.391787 0.264982 F\n0.816591 0.391787 0.764982 F\n0.891787 0.316591 0.235018 F\n0.891787 0.183409 0.735018 F\n0.608213 0.316591 0.735018 F\n0.608213 0.183409 0.235018 F\n0.316591 0.891787 0.235018 F\n0.183409 0.891787 0.735018 F\n0.316591 0.608213 0.735018 F\n0.183409 0.608213 0.235018 F\n0.251143 0.405425 0.745751 F\n0.251143 0.094575 0.245751 F\n0.248857 0.405425 0.245751 F\n0.248857 0.094575 0.745751 F\n0.405425 0.251143 0.745751 F\n0.094575 0.251143 0.245751 F\n0.405425 0.248857 0.245751 F\n0.094575 0.248857 0.745751 F\n0.748857 0.594575 0.254249 F\n0.748857 0.905425 0.754249 F\n0.751143 0.594575 0.754249 F\n0.751143 0.905425 0.254249 F\n0.594575 0.748857 0.254249 F\n0.905425 0.748857 0.754249 F\n0.594575 0.751143 0.754249 F\n0.905425 0.751143 0.254249 F\n0.194235 0.543720 0.892155 F\n0.194235 0.956280 0.392155 F\n0.305765 0.543720 0.392155 F\n0.305765 0.956280 0.892155 F\n0.543720 0.194235 0.892155 F\n0.956280 0.194235 0.392155 F\n0.543720 0.305765 0.392155 F\n0.956280 0.305765 0.892155 F\n0.805765 0.456280 0.107845 F\n0.805765 0.043720 0.607845 F\n0.694235 0.456280 0.607845 F\n0.694235 0.043720 0.107845 F\n0.456280 0.805765 0.107845 F\n0.043720 0.805765 0.607845 F\n0.456280 0.694235 0.607845 F\n0.043720 0.694235 0.107845 F\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Al",
"H",
"N",
"F"
],
"chemical_system": "Al-F-H-N",
"density": 2.2500932009527292,
"density_atomic": 0.1119739988516616,
"volume": 1786.1289411031173,
"volume_molar": 5.378159949416361,
"formula_full": "Al20 H80 N20 F80",
"formula_reduced": "AlH4NF4",
"formula_anonymous": "ABC4D4",
"energy": -1105.21740282,
"energy_per_atom": -5.5260870141,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.03740282,
"band_gap": 6.654,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0063019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.392000Z",
"spacegroup": 138
},
{
"id": "mp-530459",
"created_at": "2022-09-04T14:47:17.278218Z",
"structure_string": "Al20 Ni10 O40\n1.0\n2.882727 4.987370 0.000000\n-2.882727 4.987370 0.000000\n0.000000 3.355846 23.328905\nAl Ni O\n20 10 40\ndirect\n0.999589 0.999589 0.002195 Al\n0.292242 0.801704 0.100498 Al\n0.801704 0.292242 0.100498 Al\n0.597610 0.597610 0.202345 Al\n0.528579 0.528579 0.427536 Al\n0.894479 0.399196 0.300586 Al\n0.266277 0.266277 0.175969 Al\n0.399196 0.894479 0.300586 Al\n0.130265 0.130265 0.626120 Al\n0.499713 0.000409 0.499786 Al\n0.869040 0.869040 0.373175 Al\n0.000409 0.499713 0.499786 Al\n0.733892 0.733892 0.824444 Al\n0.101100 0.601401 0.699254 Al\n0.601401 0.101100 0.699254 Al\n0.470876 0.470876 0.573011 Al\n0.701419 0.205545 0.898477 Al\n0.072175 0.072175 0.772797 Al\n0.205545 0.701419 0.898477 Al\n0.669608 0.669608 0.976161 Al\n0.326928 0.326928 0.023174 Ni\n0.923853 0.923853 0.227387 Ni\n0.800737 0.800737 0.100327 Ni\n0.199038 0.199038 0.399657 Ni\n0.398852 0.398852 0.300709 Ni\n0.800229 0.800229 0.599745 Ni\n0.999965 0.999965 0.500017 Ni\n0.204061 0.204061 0.898978 Ni\n0.402230 0.402230 0.799635 Ni\n0.600838 0.600838 0.699493 Ni\n0.684986 0.148217 0.050349 O\n0.148217 0.684986 0.050349 O\n0.961692 0.961692 0.143812 O\n0.132630 0.132630 0.053254 O\n0.287010 0.744493 0.251366 O\n0.454874 0.454874 0.149252 O\n0.445450 0.927041 0.150729 O\n0.639116 0.639116 0.054040 O\n0.744493 0.287010 0.251366 O\n0.555521 0.555521 0.350277 O\n0.726666 0.726666 0.253856 O\n0.927041 0.445450 0.150729 O\n0.858244 0.360317 0.453613 O\n0.050715 0.050715 0.345429 O\n0.238743 0.238743 0.253522 O\n0.035901 0.541763 0.346578 O\n0.158977 0.158977 0.547833 O\n0.360317 0.858244 0.453613 O\n0.345499 0.345499 0.454298 O\n0.541763 0.035901 0.346578 O\n0.653448 0.653448 0.546326 O\n0.457826 0.962152 0.653080 O\n0.840769 0.840769 0.452307 O\n0.638754 0.142159 0.546916 O\n0.760972 0.760972 0.746313 O\n0.962152 0.457826 0.653080 O\n0.142159 0.638754 0.546916 O\n0.947675 0.947675 0.653511 O\n0.057145 0.566769 0.852282 O\n0.254712 0.254712 0.746219 O\n0.239724 0.743429 0.746660 O\n0.441575 0.441575 0.652141 O\n0.369665 0.369665 0.938988 O\n0.566769 0.057145 0.852282 O\n0.554445 0.554445 0.852440 O\n0.743429 0.239724 0.746660 O\n0.859439 0.859439 0.949607 O\n0.850840 0.329976 0.950450 O\n0.043118 0.043118 0.852417 O\n0.329976 0.850840 0.950450 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ni-O",
"density": 4.372937883133708,
"density_atomic": 0.10435147337345332,
"volume": 670.8098864065274,
"volume_molar": 5.771016513056741,
"formula_full": "Al20 Ni10 O40",
"formula_reduced": "Al2NiO4",
"formula_anonymous": "AB2C4",
"energy": -526.1045592300001,
"energy_per_atom": -7.515779417571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.21455923,
"band_gap": 3.075000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.223000Z",
"spacegroup": 8
},
{
"id": "mp-532317",
"created_at": "2022-09-04T14:39:34.971054Z",
"structure_string": "Al20 Ni10 O40\n1.0\n2.887749 4.973535 0.000000\n-2.887749 4.973535 0.000000\n0.000000 3.473870 23.288335\nAl Ni O\n20 10 40\ndirect\n0.928776 0.928776 0.227643 Al\n0.295030 0.799462 0.100583 Al\n0.799462 0.295030 0.100583 Al\n0.529849 0.529849 0.426620 Al\n0.899625 0.400132 0.300050 Al\n0.269016 0.269016 0.173132 Al\n0.400132 0.899625 0.300050 Al\n0.130160 0.130160 0.626300 Al\n0.500106 0.000284 0.499860 Al\n0.870322 0.870322 0.373382 Al\n0.000284 0.500106 0.499860 Al\n0.732604 0.732604 0.824960 Al\n0.100605 0.600644 0.699546 Al\n0.470530 0.470530 0.573085 Al\n0.600644 0.100605 0.699546 Al\n0.699304 0.203939 0.899189 Al\n0.070974 0.070974 0.773216 Al\n0.998662 0.998662 0.002279 Al\n0.203939 0.699304 0.899189 Al\n0.668635 0.668635 0.975803 Al\n0.325694 0.325694 0.025496 Ni\n0.599370 0.599370 0.199735 Ni\n0.799219 0.799219 0.100520 Ni\n0.199996 0.199996 0.400022 Ni\n0.399856 0.399856 0.300148 Ni\n0.800089 0.800089 0.599876 Ni\n0.000093 0.000093 0.499953 Ni\n0.401133 0.401133 0.799979 Ni\n0.600253 0.600253 0.699709 Ni\n0.202639 0.202639 0.899390 Ni\n0.686698 0.146270 0.050896 O\n0.146270 0.686698 0.050896 O\n0.955643 0.955643 0.150027 O\n0.128175 0.128175 0.053553 O\n0.258117 0.760810 0.253559 O\n0.451334 0.451334 0.145243 O\n0.639762 0.639762 0.053222 O\n0.760810 0.258117 0.253559 O\n0.436028 0.942444 0.146381 O\n0.558433 0.558433 0.348061 O\n0.745345 0.745345 0.254290 O\n0.942444 0.436028 0.146381 O\n0.857404 0.361720 0.453369 O\n0.053455 0.053455 0.346400 O\n0.241156 0.241156 0.252238 O\n0.361720 0.857404 0.453369 O\n0.038226 0.542349 0.346993 O\n0.158866 0.158866 0.547669 O\n0.346605 0.346605 0.453938 O\n0.542349 0.038226 0.346993 O\n0.457338 0.962077 0.653146 O\n0.653610 0.653610 0.546316 O\n0.962077 0.457338 0.653146 O\n0.841331 0.841331 0.452372 O\n0.638467 0.142363 0.546880 O\n0.759854 0.759854 0.746637 O\n0.947158 0.947158 0.653589 O\n0.142363 0.638467 0.546880 O\n0.254069 0.254069 0.746351 O\n0.055690 0.565579 0.852705 O\n0.441470 0.441470 0.652190 O\n0.238697 0.742838 0.746843 O\n0.565579 0.055690 0.852705 O\n0.366483 0.366483 0.940459 O\n0.552346 0.552346 0.852946 O\n0.742838 0.238697 0.746843 O\n0.858610 0.858610 0.949683 O\n0.042039 0.042039 0.852652 O\n0.848871 0.329003 0.950444 O\n0.329003 0.848871 0.950444 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ni-O",
"density": 4.385102071596914,
"density_atomic": 0.10464174756038469,
"volume": 668.949072736058,
"volume_molar": 5.755007824697171,
"formula_full": "Al20 Ni10 O40",
"formula_reduced": "Al2NiO4",
"formula_anonymous": "AB2C4",
"energy": -526.55362687,
"energy_per_atom": -7.522194669571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.66362687,
"band_gap": 3.2249,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0005094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.102000Z",
"spacegroup": 8
},
{
"id": "mp-1791",
"created_at": "2022-09-04T14:47:28.314072Z",
"structure_string": "Al20 Rh8\n1.0\n3.975580 -6.885907 0.000000\n3.975580 6.885907 0.000000\n0.000000 0.000000 7.904248\nAl Rh\n20 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.471191 0.942381 0.250000 Al\n0.528809 0.471191 0.750000 Al\n0.942381 0.471191 0.750000 Al\n0.057619 0.528809 0.250000 Al\n0.471191 0.528809 0.250000 Al\n0.528809 0.057619 0.750000 Al\n0.192812 0.385623 0.941997 Al\n0.807188 0.192812 0.441997 Al\n0.385623 0.192812 0.441997 Al\n0.614377 0.807188 0.941997 Al\n0.192812 0.807188 0.941997 Al\n0.807188 0.614377 0.058003 Al\n0.807188 0.192812 0.058003 Al\n0.807188 0.614377 0.441997 Al\n0.385623 0.192812 0.058003 Al\n0.614377 0.807188 0.558003 Al\n0.192812 0.385623 0.558003 Al\n0.192812 0.807188 0.558003 Al\n0.333333 0.666667 0.750000 Rh\n0.666667 0.333333 0.250000 Rh\n0.129750 0.259501 0.250000 Rh\n0.870250 0.129750 0.750000 Rh\n0.259501 0.129750 0.750000 Rh\n0.740499 0.870250 0.250000 Rh\n0.129750 0.870250 0.250000 Rh\n0.870250 0.740499 0.750000 Rh\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Al",
"Rh"
],
"chemical_system": "Al-Rh",
"density": 5.229411844362892,
"density_atomic": 0.06470023046476443,
"volume": 432.76507361513535,
"volume_molar": 9.307757819007525,
"formula_full": "Al20 Rh8",
"formula_reduced": "Al5Rh2",
"formula_anonymous": "A2B5",
"energy": -154.57431245,
"energy_per_atom": -5.520511158928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.57431245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002949,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.746000Z",
"spacegroup": 194
},
{
"id": "mp-28503",
"created_at": "2022-09-04T14:41:55.662347Z",
"structure_string": "Al20 Si4 O38\n1.0\n2.959714 -15.145780 0.000000\n2.959714 15.145780 0.000000\n0.000000 0.000000 7.688313\nAl Si O\n20 4 38\ndirect\n0.302081 0.183451 0.993181 Al\n0.697919 0.816549 0.493181 Al\n0.816549 0.697919 0.993181 Al\n0.183451 0.302081 0.493181 Al\n0.970275 0.029725 0.838670 Al\n0.029725 0.970275 0.338670 Al\n0.475477 0.524523 0.820228 Al\n0.524523 0.475477 0.320228 Al\n0.219113 0.780887 0.824329 Al\n0.780887 0.219113 0.324329 Al\n0.144873 0.855127 0.188762 Al\n0.855127 0.144873 0.688762 Al\n0.398733 0.601267 0.162869 Al\n0.601267 0.398733 0.662869 Al\n0.898400 0.101600 0.169761 Al\n0.101600 0.898400 0.669761 Al\n0.935273 0.557406 0.508390 Al\n0.064727 0.442594 0.008390 Al\n0.442594 0.064727 0.508390 Al\n0.557406 0.935273 0.008390 Al\n0.380707 0.619293 0.784102 Si\n0.619293 0.380707 0.284102 Si\n0.242559 0.757441 0.185880 Si\n0.757441 0.242559 0.685880 Si\n0.076316 0.923684 0.471053 O\n0.923684 0.076316 0.971053 O\n0.803823 0.196177 0.552933 O\n0.196177 0.803823 0.052933 O\n0.579603 0.420397 0.438565 O\n0.420397 0.579603 0.938565 O\n0.721540 0.784609 0.709910 O\n0.278460 0.215391 0.209910 O\n0.215391 0.278460 0.709910 O\n0.784609 0.721540 0.209910 O\n0.973065 0.514256 0.703446 O\n0.026935 0.485744 0.203446 O\n0.485744 0.026935 0.703446 O\n0.514256 0.973065 0.203446 O\n0.883236 0.581456 0.306919 O\n0.116764 0.418544 0.806919 O\n0.418544 0.116764 0.306919 O\n0.581456 0.883236 0.806919 O\n0.163788 0.346665 0.280280 O\n0.836212 0.653335 0.780280 O\n0.653335 0.836212 0.280280 O\n0.346665 0.163788 0.780280 O\n0.024678 0.975322 0.919213 O\n0.975322 0.024678 0.419213 O\n0.163952 0.836048 0.638496 O\n0.836048 0.163952 0.138496 O\n0.657077 0.342923 0.595164 O\n0.342923 0.657077 0.095164 O\n0.401196 0.598804 0.590370 O\n0.598804 0.401196 0.090370 O\n0.901868 0.098132 0.565212 O\n0.098132 0.901868 0.065212 O\n0.215993 0.784007 0.381641 O\n0.784007 0.215993 0.881641 O\n0.728595 0.271405 0.446803 O\n0.271405 0.728595 0.946803 O\n0.474197 0.525803 0.426695 O\n0.525803 0.474197 0.926695 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 3.03528835966448,
"density_atomic": 0.08994753109412827,
"volume": 689.2907370088708,
"volume_molar": 6.695170714244454,
"formula_full": "Al20 Si4 O38",
"formula_reduced": "Al10Si2O19",
"formula_anonymous": "A2B10C19",
"energy": -491.58733203,
"energy_per_atom": -7.9288279359677425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.48133203,
"band_gap": 3.3187999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.947000Z",
"spacegroup": 36
}
]
}