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=-density&page=10401",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10399",
"results": [
{
"id": "mp-1213467",
"created_at": "2022-09-04T14:43:49.221108Z",
"structure_string": "Cu2 S2 O14\n1.0\n6.710207 2.761190 0.000000\n-6.710207 2.761190 0.000000\n0.000000 0.810756 7.035225\nCu S O\n2 2 14\ndirect\n0.978235 0.747470 0.749415 Cu\n0.747470 0.978235 0.249415 Cu\n0.991694 0.196654 0.826441 S\n0.196654 0.991694 0.326441 S\n0.974988 0.346124 0.697068 O\n0.346124 0.974988 0.197068 O\n0.531814 0.293236 0.737787 O\n0.293236 0.531814 0.237787 O\n0.772679 0.058942 0.990524 O\n0.058942 0.772679 0.490524 O\n0.888107 0.615611 0.985599 O\n0.615611 0.888107 0.485599 O\n0.245745 0.352929 0.900287 O\n0.352929 0.245745 0.400287 O\n0.069515 0.427344 0.284204 O\n0.427344 0.069515 0.784204 O\n0.920579 0.978333 0.719674 O\n0.978333 0.920579 0.219674 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cu",
"S",
"O"
],
"chemical_system": "Cu-O-S",
"density": 2.6447246965460893,
"density_atomic": 0.06904501181848356,
"volume": 260.6994991516729,
"volume_molar": 8.722050444182639,
"formula_full": "Cu2 S2 O14",
"formula_reduced": "CuSO7",
"formula_anonymous": "ABC7",
"energy": -94.57481301,
"energy_per_atom": -5.254156278333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.32081301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.333000Z",
"spacegroup": 9
},
{
"id": "mp-6305",
"created_at": "2022-09-04T14:40:34.633870Z",
"structure_string": "K6 Ti2 O8 F6\n1.0\n4.199578 -4.766188 0.000000\n4.199578 4.766188 0.000000\n0.000000 0.000000 8.976738\nK Ti O F\n6 2 8 6\ndirect\n0.702469 0.702469 0.750000 K\n0.297531 0.297531 0.250000 K\n0.201963 0.798037 0.500000 K\n0.798037 0.201963 0.000000 K\n0.201963 0.798037 0.000000 K\n0.798037 0.201963 0.500000 K\n0.740661 0.740661 0.250000 Ti\n0.259339 0.259339 0.750000 Ti\n0.469899 0.051867 0.750000 O\n0.530101 0.948133 0.250000 O\n0.948133 0.530101 0.250000 O\n0.051867 0.469899 0.750000 O\n0.564731 0.277690 0.750000 O\n0.435269 0.722310 0.250000 O\n0.722310 0.435269 0.250000 O\n0.277690 0.564731 0.750000 O\n0.019739 0.019739 0.750000 F\n0.980261 0.980261 0.250000 F\n0.237863 0.237863 0.531937 F\n0.762137 0.762137 0.031937 F\n0.237863 0.237863 0.968063 F\n0.762137 0.762137 0.468063 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Ti",
"O",
"F"
],
"chemical_system": "F-K-O-Ti",
"density": 2.644567307577887,
"density_atomic": 0.061220562344136635,
"volume": 359.3563854629806,
"volume_molar": 9.836794255740395,
"formula_full": "K6 Ti2 O8 F6",
"formula_reduced": "K3TiO4F3",
"formula_anonymous": "AB3C3D4",
"energy": -127.20376505000002,
"energy_per_atom": -5.781989320454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.14376505,
"band_gap": 2.5471,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.037000Z",
"spacegroup": 63
},
{
"id": "mp-1245419",
"created_at": "2022-09-04T14:42:51.194738Z",
"structure_string": "Li12 Mn4 N8\n1.0\n7.246076 -0.094469 0.127211\n-3.328908 6.191216 0.000000\n-7.834336 -4.212384 5.672417\nLi Mn N\n12 4 8\ndirect\n0.000000 0.500000 0.385349 Li\n0.000000 0.000000 0.864651 Li\n0.000000 0.500000 0.114651 Li\n0.000000 0.000000 0.135349 Li\n0.521530 0.500000 0.510765 Li\n0.478470 0.500000 0.989235 Li\n0.521530 0.000000 0.260765 Li\n0.478470 0.000000 0.739235 Li\n0.478470 0.978470 0.989235 Li\n0.521530 0.021530 0.510765 Li\n0.478470 0.478470 0.739235 Li\n0.521530 0.521530 0.260765 Li\n0.000000 0.500000 0.641321 Mn\n0.000000 0.000000 0.608679 Mn\n0.000000 0.500000 0.858679 Mn\n0.000000 0.000000 0.391321 Mn\n0.434271 0.717135 0.792073 N\n0.565729 0.282865 0.357803 N\n0.434271 0.217135 0.892197 N\n0.565729 0.782865 0.457927 N\n0.000000 0.282865 0.925062 N\n0.000000 0.717135 0.925062 N\n0.000000 0.782865 0.324938 N\n0.000000 0.217135 0.324938 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"N"
],
"chemical_system": "Li-Mn-N",
"density": 2.644526369188278,
"density_atomic": 0.09207879672661487,
"volume": 260.64632524745986,
"volume_molar": 6.540203580070606,
"formula_full": "Li12 Mn4 N8",
"formula_reduced": "Li3MnN2",
"formula_anonymous": "AB2C3",
"energy": -137.34859363,
"energy_per_atom": -5.722858067916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.46059363,
"band_gap": 0.0893999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0011189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.939000Z",
"spacegroup": 141
},
{
"id": "mp-19130",
"created_at": "2022-09-04T14:47:57.511449Z",
"structure_string": "K2 Na2 Fe2 Si8 O20\n1.0\n7.056988 0.000000 0.000000\n-3.357344 7.597878 0.000000\n-1.943534 -3.748612 9.140873\nK Na Fe Si O\n2 2 2 8 20\ndirect\n0.827885 0.186530 0.984482 K\n0.172115 0.813470 0.015518 K\n0.751848 0.718965 0.589987 Na\n0.248152 0.281035 0.410013 Na\n0.248736 0.699088 0.591646 Fe\n0.751264 0.300912 0.408354 Fe\n0.742270 0.908069 0.215353 Si\n0.257730 0.091931 0.784647 Si\n0.672666 0.373494 0.729972 Si\n0.327334 0.626506 0.270028 Si\n0.574603 0.695281 0.868687 Si\n0.425397 0.304719 0.131313 Si\n0.105308 0.374203 0.730195 Si\n0.894692 0.625797 0.269805 Si\n0.094999 0.167718 0.713899 O\n0.905001 0.832282 0.286101 O\n0.331992 0.544082 0.865932 O\n0.668008 0.455918 0.134068 O\n0.604124 0.350784 0.562416 O\n0.395876 0.649216 0.437584 O\n0.718391 0.582124 0.840006 O\n0.281609 0.417876 0.159994 O\n0.906666 0.373654 0.793519 O\n0.093334 0.626346 0.206481 O\n0.499086 0.204605 0.768701 O\n0.500914 0.795395 0.231299 O\n0.708321 0.851327 0.038773 O\n0.291679 0.148673 0.961227 O\n0.850789 0.134242 0.288370 O\n0.149211 0.865758 0.711630 O\n0.438816 0.199841 0.242150 O\n0.561184 0.800159 0.757850 O\n0.913500 0.586946 0.418507 O\n0.086500 0.413054 0.581493 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"K",
"Na",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-K-Na-O-Si",
"density": 2.644501733699411,
"density_atomic": 0.06937125433995198,
"volume": 490.11655221605065,
"volume_molar": 8.68103195956161,
"formula_full": "K2 Na2 Fe2 Si8 O20",
"formula_reduced": "KNaFe(Si2O5)2",
"formula_anonymous": "ABCD4E10",
"energy": -263.00297107,
"energy_per_atom": -7.735381502058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.75097107,
"band_gap": 2.9975,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.999942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.690000Z",
"spacegroup": 2
},
{
"id": "mp-1031367",
"created_at": "2022-09-04T14:39:34.851218Z",
"structure_string": "K1 Li1 Mg6 O7\n1.0\n4.156657 0.000000 0.000000\n0.000000 4.156657 0.000000\n0.000000 0.000000 11.043279\nK Li Mg O\n1 1 6 7\ndirect\n0.000000 0.000000 0.960289 K\n0.000000 0.000000 0.470629 Li\n0.500000 0.500000 0.085269 Mg\n0.500000 0.500000 0.495148 Mg\n0.000000 0.500000 0.283749 Mg\n0.000000 0.500000 0.669932 Mg\n0.500000 0.000000 0.283749 Mg\n0.500000 0.000000 0.669932 Mg\n0.000000 0.000000 0.294908 O\n0.000000 0.000000 0.704824 O\n0.500000 0.500000 0.679134 O\n0.000000 0.500000 0.100977 O\n0.000000 0.500000 0.475240 O\n0.500000 0.000000 0.100977 O\n0.500000 0.000000 0.475240 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"K",
"Li",
"Mg",
"O"
],
"chemical_system": "K-Li-Mg-O",
"density": 2.6444995543092613,
"density_atomic": 0.07861489470810155,
"volume": 190.80353736649087,
"volume_molar": 7.660305063512852,
"formula_full": "K1 Li1 Mg6 O7",
"formula_reduced": "KLiMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -82.56080809,
"energy_per_atom": -5.504053872666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.75180809,
"band_gap": 0.5154000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0855177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.658000Z",
"spacegroup": 99
},
{
"id": "mp-754648",
"created_at": "2022-09-04T14:45:01.635945Z",
"structure_string": "Li4 Mn2 F12\n1.0\n6.078590 0.000000 0.000000\n0.000000 6.078590 0.000000\n0.000000 0.000000 6.213455\nLi Mn F\n4 2 12\ndirect\n0.500000 0.000000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n0.000000 0.500000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.699454 0.939078 0.000000 F\n0.560922 0.800546 0.500000 F\n0.500000 0.500000 0.210782 F\n0.500000 0.500000 0.789218 F\n0.939078 0.300546 0.000000 F\n0.800546 0.439078 0.500000 F\n0.199454 0.560922 0.500000 F\n0.060922 0.699454 0.000000 F\n0.000000 0.000000 0.710782 F\n0.000000 0.000000 0.289218 F\n0.300546 0.060922 0.000000 F\n0.439078 0.199454 0.500000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.644486075814059,
"density_atomic": 0.07840317410410151,
"volume": 229.5825418509219,
"volume_molar": 7.680991017026903,
"formula_full": "Li4 Mn2 F12",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy": -99.46730413,
"energy_per_atom": -5.525961340555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.58730413,
"band_gap": 2.3745000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9993798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.263000Z",
"spacegroup": 128
},
{
"id": "mp-753540",
"created_at": "2022-09-04T14:43:19.110569Z",
"structure_string": "Li8 Fe4 Si12 O32\n1.0\n5.048701 5.962274 -0.000021\n-8.750736 6.541300 0.000032\n-0.000040 0.000052 8.313148\nLi Fe Si O\n8 4 12 32\ndirect\n0.534068 0.295753 0.322986 Li\n0.034360 0.795640 0.322818 Li\n0.465887 0.704315 0.822962 Li\n0.965546 0.204387 0.822819 Li\n0.567800 0.003504 0.816673 Li\n0.066725 0.503332 0.815853 Li\n0.432135 0.996548 0.316830 Li\n0.933261 0.496670 0.315891 Li\n0.703338 0.322842 0.998802 Fe\n0.296947 0.677134 0.498605 Fe\n0.203585 0.823188 0.998735 Fe\n0.796532 0.176796 0.498619 Fe\n0.227235 0.182620 0.528028 Si\n0.727744 0.682284 0.527998 Si\n0.772794 0.817384 0.028005 Si\n0.272286 0.317716 0.027992 Si\n0.150338 0.084254 0.179706 Si\n0.650810 0.583917 0.179760 Si\n0.849645 0.915709 0.679686 Si\n0.349189 0.416080 0.679763 Si\n0.245301 0.931256 0.658508 Si\n0.744732 0.430869 0.658567 Si\n0.754647 0.068744 0.158520 Si\n0.255243 0.569132 0.158561 Si\n0.548779 0.447561 0.730844 O\n0.049200 0.947492 0.730638 O\n0.451211 0.552416 0.230850 O\n0.950778 0.052498 0.230642 O\n0.647164 0.689871 0.037409 O\n0.146417 0.190320 0.037514 O\n0.352814 0.310131 0.537393 O\n0.853577 0.809664 0.537498 O\n0.249781 0.147704 0.336932 O\n0.750392 0.647392 0.336920 O\n0.750174 0.852267 0.836883 O\n0.249580 0.352585 0.836899 O\n0.463576 0.301666 0.087587 O\n0.964098 0.801542 0.087578 O\n0.536413 0.698357 0.587605 O\n0.035905 0.198471 0.587650 O\n0.325146 0.075233 0.627960 O\n0.825215 0.574720 0.627977 O\n0.674836 0.924766 0.127908 O\n0.174753 0.425274 0.127939 O\n0.261743 0.970151 0.137973 O\n0.761909 0.469645 0.138084 O\n0.738222 0.029834 0.637906 O\n0.238093 0.530360 0.638064 O\n0.242020 0.857387 0.488405 O\n0.740925 0.356813 0.488611 O\n0.757989 0.142625 0.988369 O\n0.259095 0.643176 0.988603 O\n0.356893 0.874752 0.803812 O\n0.856270 0.374345 0.803843 O\n0.643137 0.125261 0.303798 O\n0.143746 0.625649 0.303817 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.6443782757918184,
"density_atomic": 0.07906535311713542,
"volume": 708.2748358441646,
"volume_molar": 7.616662068249022,
"formula_full": "Li8 Fe4 Si12 O32",
"formula_reduced": "Li2FeSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -429.7940741,
"energy_per_atom": -7.674894180357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.7860741,
"band_gap": 3.0810000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.963000Z",
"spacegroup": 4
},
{
"id": "mp-695982",
"created_at": "2022-09-04T14:46:53.147539Z",
"structure_string": "Ba2 Na2 P6 H12 O24\n1.0\n-7.119010 0.000000 0.000000\n2.406636 8.797819 0.000000\n-0.935691 -4.343310 -9.049269\nBa Na P H O\n2 2 6 12 24\ndirect\n0.957058 0.237333 0.192951 Ba\n0.042942 0.762667 0.807049 Ba\n0.218828 0.631024 0.129568 Na\n0.781172 0.368976 0.870432 Na\n0.857003 0.691958 0.418109 P\n0.142997 0.308042 0.581891 P\n0.800623 0.773547 0.177979 P\n0.199377 0.226453 0.822021 P\n0.544492 0.472749 0.199607 P\n0.455508 0.527251 0.800393 P\n0.473588 0.990770 0.313976 H\n0.526412 0.009230 0.686024 H\n0.262905 0.016548 0.353149 H\n0.737095 0.983452 0.646851 H\n0.291677 0.993180 0.139780 H\n0.708323 0.006820 0.860220 H\n0.655609 0.903239 0.956954 H\n0.344391 0.096761 0.043046 H\n0.769215 0.310016 0.520594 H\n0.230785 0.689984 0.479406 H\n0.600102 0.343768 0.460652 H\n0.399898 0.656232 0.539348 H\n0.859450 0.821441 0.347358 O\n0.140550 0.178559 0.652642 O\n0.006625 0.593176 0.343227 O\n0.993375 0.406824 0.656773 O\n0.139191 0.211848 0.418008 O\n0.860809 0.788152 0.581992 O\n0.595049 0.630753 0.154648 O\n0.404951 0.369247 0.845352 O\n0.944093 0.691029 0.070563 O\n0.055907 0.308971 0.929437 O\n0.754434 0.924838 0.180768 O\n0.245566 0.075162 0.819232 O\n0.637212 0.566466 0.368403 O\n0.362788 0.433534 0.631597 O\n0.647979 0.340621 0.103124 O\n0.352021 0.659379 0.896876 O\n0.327658 0.431310 0.210259 O\n0.672342 0.568690 0.789741 O\n0.336488 0.939325 0.281407 O\n0.663512 0.060675 0.718593 O\n0.237316 0.023945 0.070715 O\n0.762684 0.976055 0.929285 O\n0.685501 0.267121 0.431859 O\n0.314499 0.732879 0.568141 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ba",
"Na",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-Na-O-P",
"density": 2.6443297289128176,
"density_atomic": 0.08116143320694476,
"volume": 566.7716572070576,
"volume_molar": 7.419953692346454,
"formula_full": "Ba2 Na2 P6 H12 O24",
"formula_reduced": "BaNaP3(HO2)6",
"formula_anonymous": "ABC3D6E12",
"energy": -300.83626441,
"energy_per_atom": -6.53991879152174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.34826441,
"band_gap": 5.144299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014507,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.317000Z",
"spacegroup": 2
},
{
"id": "mp-768593",
"created_at": "2022-09-04T14:40:52.814129Z",
"structure_string": "Li6 Fe4 P4 C4 O28\n1.0\n8.258224 0.000000 0.000000\n-1.870943 8.052776 0.000000\n-0.398650 -0.662083 8.356435\nLi Fe P C O\n6 4 4 4 28\ndirect\n0.261749 0.006801 0.891000 Li\n0.763506 0.503145 0.896889 Li\n0.896156 0.862521 0.719007 Li\n0.103844 0.137479 0.280993 Li\n0.236494 0.496855 0.103111 Li\n0.738251 0.993199 0.109000 Li\n0.026832 0.280667 0.674628 Fe\n0.520637 0.774431 0.660444 Fe\n0.973168 0.719333 0.325372 Fe\n0.479363 0.225569 0.339556 Fe\n0.231876 0.990199 0.577229 P\n0.740281 0.490604 0.579897 P\n0.768124 0.009801 0.422771 P\n0.259719 0.509396 0.420103 P\n0.981908 0.217011 0.961700 C\n0.480333 0.729111 0.955692 C\n0.018092 0.782989 0.038300 C\n0.519667 0.270889 0.044308 C\n0.094308 0.347443 0.929771 O\n0.601366 0.851712 0.926654 O\n0.045042 0.828252 0.898334 O\n0.895248 0.132354 0.836677 O\n0.560018 0.314294 0.907800 O\n0.393925 0.646420 0.829291 O\n0.179506 0.117292 0.696732 O\n0.366705 0.929291 0.675950 O\n0.860303 0.422318 0.691271 O\n0.695377 0.630337 0.693261 O\n0.075700 0.846579 0.529569 O\n0.707112 0.932465 0.578452 O\n0.184338 0.442465 0.572546 O\n0.583051 0.350496 0.530104 O\n0.924300 0.153421 0.470431 O\n0.292888 0.067535 0.421548 O\n0.815662 0.557535 0.427454 O\n0.416949 0.649504 0.469896 O\n0.820494 0.882708 0.303268 O\n0.139697 0.577682 0.308729 O\n0.633295 0.070709 0.324050 O\n0.304623 0.369663 0.306739 O\n0.104752 0.867646 0.163323 O\n0.954958 0.171748 0.101666 O\n0.606075 0.353580 0.170709 O\n0.439982 0.685706 0.092200 O\n0.398634 0.148288 0.073346 O\n0.905692 0.652557 0.070229 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.6443142508655355,
"density_atomic": 0.0827760150167663,
"volume": 555.7165320254023,
"volume_molar": 7.275224301121784,
"formula_full": "Li6 Fe4 P4 C4 O28",
"formula_reduced": "Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -342.73861841,
"energy_per_atom": -7.450839530652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.47861841,
"band_gap": 0.0138,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.387000Z",
"spacegroup": 2
},
{
"id": "mp-4223",
"created_at": "2022-09-04T14:43:19.140341Z",
"structure_string": "Na24 P8 O32\n1.0\n10.943029 0.000000 0.000000\n0.000000 10.943029 0.000000\n0.000000 0.000000 6.877614\nNa P O\n24 8 32\ndirect\n0.741204 0.283374 0.538207 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.050791 Na\n0.500000 0.000000 0.949209 Na\n0.500000 0.000000 0.449209 Na\n0.257984 0.964534 0.695584 Na\n0.035466 0.257984 0.304416 Na\n0.964534 0.742016 0.304416 Na\n0.742016 0.035466 0.695584 Na\n0.757984 0.535466 0.804416 Na\n0.242016 0.464534 0.804416 Na\n0.464534 0.757984 0.195584 Na\n0.535466 0.242016 0.195584 Na\n0.216626 0.758796 0.038207 Na\n0.241204 0.216626 0.961793 Na\n0.758796 0.783374 0.961793 Na\n0.783374 0.241204 0.038207 Na\n0.716626 0.741204 0.461793 Na\n0.283374 0.258796 0.461793 Na\n0.258796 0.716626 0.538207 Na\n0.000000 0.500000 0.550791 Na\n0.485217 0.236315 0.730157 P\n0.514783 0.763685 0.730157 P\n0.236315 0.514783 0.269843 P\n0.763685 0.485217 0.269843 P\n0.736315 0.985217 0.230157 P\n0.014783 0.736315 0.769843 P\n0.985217 0.263685 0.769843 P\n0.263685 0.014783 0.230157 P\n0.375067 0.103463 0.203771 O\n0.604795 0.191829 0.832227 O\n0.395205 0.808171 0.832227 O\n0.191829 0.395205 0.167773 O\n0.808171 0.604795 0.167773 O\n0.691829 0.104795 0.332227 O\n0.895205 0.691829 0.667773 O\n0.104795 0.308171 0.667773 O\n0.166178 0.081402 0.358391 O\n0.918598 0.166178 0.641609 O\n0.081402 0.833822 0.641609 O\n0.833822 0.918598 0.358391 O\n0.666178 0.418598 0.141609 O\n0.333822 0.581402 0.141609 O\n0.581402 0.666178 0.858391 O\n0.418598 0.333822 0.858391 O\n0.308171 0.895205 0.332227 O\n0.896537 0.375067 0.796229 O\n0.103463 0.624933 0.796229 O\n0.624933 0.896537 0.203771 O\n0.875067 0.396537 0.296229 O\n0.124933 0.603463 0.296229 O\n0.603463 0.875067 0.703771 O\n0.396537 0.124933 0.703771 O\n0.209023 0.985073 0.027142 O\n0.014927 0.209023 0.972858 O\n0.985073 0.790977 0.972858 O\n0.514927 0.290977 0.527142 O\n0.709023 0.514927 0.472858 O\n0.290977 0.485073 0.472858 O\n0.485073 0.709023 0.527142 O\n0.790977 0.014927 0.027142 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Na",
"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 2.644313191973138,
"density_atomic": 0.07770824055620577,
"volume": 823.5934765980102,
"volume_molar": 7.749681007954662,
"formula_full": "Na24 P8 O32",
"formula_reduced": "Na3PO4",
"formula_anonymous": "AB3C4",
"energy": -394.81660721,
"energy_per_atom": -6.16900948765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.83260721,
"band_gap": 4.1727,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.580000Z",
"spacegroup": 114
},
{
"id": "mp-654105",
"created_at": "2022-09-04T14:41:15.894974Z",
"structure_string": "Rh8 C16 Cl8 O16\n1.0\n-7.192658 7.192658 4.718861\n7.192658 -7.192658 4.718861\n7.192658 7.192658 -4.718861\nRh C Cl O\n8 16 8 16\ndirect\n0.768082 0.687732 0.376382 Rh\n0.937732 0.518082 0.876382 Rh\n0.641699 0.061350 0.123618 Rh\n0.311350 0.391699 0.623618 Rh\n0.312268 0.688650 0.080350 Rh\n0.938650 0.062268 0.580350 Rh\n0.481918 0.358301 0.419650 Rh\n0.608301 0.231918 0.919650 Rh\n0.873865 0.979633 0.708793 C\n0.753296 0.739800 0.229985 C\n0.509815 0.523311 0.770015 C\n0.020367 0.729159 0.894232 C\n0.834927 0.126135 0.105768 C\n0.496704 0.226689 0.486504 C\n0.415073 0.020841 0.791207 C\n0.376135 0.584927 0.605768 C\n0.476689 0.246704 0.986504 C\n0.979159 0.770367 0.394232 C\n0.229633 0.623865 0.208793 C\n0.260200 0.490185 0.013496 C\n0.270841 0.165073 0.291207 C\n0.740185 0.010200 0.513496 C\n0.989800 0.503296 0.729985 C\n0.773311 0.259815 0.270015 C\n0.794955 0.230515 0.842062 Cl\n0.769485 0.611547 0.564440 Cl\n0.480515 0.544955 0.342062 Cl\n0.388453 0.952893 0.157938 Cl\n0.047107 0.205045 0.435560 Cl\n0.861547 0.519485 0.064440 Cl\n0.202893 0.138453 0.657938 Cl\n0.455045 0.797107 0.935560 Cl\n0.833644 0.932568 0.790827 O\n0.633828 0.601177 0.860156 O\n0.508979 0.148823 0.532650 O\n0.023671 0.491021 0.639844 O\n0.957183 0.166356 0.098924 O\n0.416356 0.707183 0.598924 O\n0.067432 0.858259 0.901076 O\n0.292817 0.891741 0.709173 O\n0.398823 0.258979 0.032650 O\n0.741021 0.773671 0.139844 O\n0.616172 0.976329 0.467350 O\n0.226329 0.366172 0.967350 O\n0.851177 0.383828 0.360156 O\n0.108259 0.817432 0.401076 O\n0.141741 0.042817 0.209173 O\n0.182568 0.583644 0.290827 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rh",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Rh",
"density": 2.6443063020967843,
"density_atomic": 0.04915472148733903,
"volume": 976.5084318983181,
"volume_molar": 12.251398396288637,
"formula_full": "Rh8 C16 Cl8 O16",
"formula_reduced": "RhC2ClO2",
"formula_anonymous": "ABC2D2",
"energy": -347.97435397,
"energy_per_atom": -7.249465707708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.07035397,
"band_gap": 1.7196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.282000Z",
"spacegroup": 122
},
{
"id": "mp-1186838",
"created_at": "2022-09-04T14:39:28.369585Z",
"structure_string": "Rb3 Er1\n1.0\n0.000000 5.104783 5.104783\n5.104783 0.000000 5.104783\n5.104784 5.104783 0.000000\nRb Er\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Er\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Er"
],
"chemical_system": "Er-Rb",
"density": 2.6442780831219705,
"density_atomic": 0.015034815296940734,
"volume": 266.0491612965751,
"volume_molar": 40.05463746019798,
"formula_full": "Rb3 Er1",
"formula_reduced": "Rb3Er",
"formula_anonymous": "AB3",
"energy": -4.97721498,
"energy_per_atom": -1.244303745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.97721498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1179364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.631000Z",
"spacegroup": 225
}
]
}