HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": null,
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12193",
"results": [
{
"id": "mp-31746",
"created_at": "2022-09-04T14:42:27.097298Z",
"structure_string": "Li12 Cr4 P8 O32\n1.0\n10.151174 0.000000 0.000000\n0.000000 8.196550 0.000000\n0.000000 2.728612 8.056978\nLi Cr P O\n12 4 8 32\ndirect\n0.336259 0.614702 0.650705 Li\n0.343224 0.821621 0.902916 Li\n0.649248 0.637944 0.071749 Li\n0.836259 0.385298 0.349295 Li\n0.843224 0.178379 0.097084 Li\n0.155722 0.603083 0.158411 Li\n0.149248 0.362056 0.928251 Li\n0.843092 0.653506 0.586573 Li\n0.343092 0.346494 0.413427 Li\n0.580523 0.458324 0.517286 Li\n0.080523 0.541676 0.482714 Li\n0.655722 0.396917 0.841589 Li\n0.130591 0.119200 0.642059 Cr\n0.353292 0.125927 0.120549 Cr\n0.853292 0.874073 0.879451 Cr\n0.630591 0.880800 0.357941 Cr\n0.404362 0.211638 0.795743 P\n0.589434 0.287915 0.221170 P\n0.089434 0.712085 0.778830 P\n0.090650 0.213081 0.306895 P\n0.916712 0.280247 0.724252 P\n0.590650 0.786919 0.693105 P\n0.904362 0.788362 0.204257 P\n0.416712 0.719753 0.275748 P\n0.105794 0.041133 0.451568 O\n0.317139 0.192611 0.652286 O\n0.676596 0.797635 0.841538 O\n0.332904 0.693520 0.138897 O\n0.646395 0.349199 0.358264 O\n0.894179 0.425140 0.557065 O\n0.910799 0.966314 0.059169 O\n0.655903 0.116782 0.210031 O\n0.111018 0.580550 0.950610 O\n0.611018 0.419450 0.049390 O\n0.937470 0.749247 0.743608 O\n0.155903 0.883218 0.789969 O\n0.817139 0.807389 0.347714 O\n0.437470 0.250753 0.256392 O\n0.605794 0.958867 0.548432 O\n0.069335 0.276938 0.763808 O\n0.836604 0.677421 0.106965 O\n0.901630 0.097777 0.699040 O\n0.949983 0.257984 0.246271 O\n0.394179 0.574860 0.442935 O\n0.647537 0.647843 0.618407 O\n0.176596 0.202365 0.158462 O\n0.147537 0.352157 0.381593 O\n0.037435 0.715758 0.271920 O\n0.569335 0.723062 0.236192 O\n0.336604 0.322579 0.893035 O\n0.410799 0.033686 0.940831 O\n0.449983 0.742016 0.753729 O\n0.832904 0.306480 0.861103 O\n0.537435 0.284242 0.728080 O\n0.401630 0.902223 0.300960 O\n0.146395 0.650801 0.641736 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.603465424870286,
"density_atomic": 0.08353500149585001,
"volume": 670.3776739955174,
"volume_molar": 7.209122705647138,
"formula_full": "Li12 Cr4 P8 O32",
"formula_reduced": "Li3Cr(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -409.82581572,
"energy_per_atom": -7.318318137857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.84581572,
"band_gap": 1.9816000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0002464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.388000Z",
"spacegroup": 4
},
{
"id": "mp-1043844",
"created_at": "2022-09-04T14:42:26.609260Z",
"structure_string": "La2 Mg2 V2 Fe2 O12\n1.0\n5.478279 0.000000 0.000000\n0.000000 5.366374 0.000000\n0.000000 5.376333 7.754009\nLa Mg V Fe O\n2 2 2 2 12\ndirect\n0.209076 0.744445 0.249560 La\n0.790924 0.744445 0.749560 La\n0.695217 0.269751 0.255054 Mg\n0.304783 0.269751 0.755054 Mg\n0.744234 0.502383 0.499260 V\n0.255766 0.502383 0.999260 V\n0.750400 0.000590 0.001022 Fe\n0.249600 0.000590 0.501022 Fe\n0.229335 0.881257 0.751633 O\n0.053200 0.248615 0.940636 O\n0.042730 0.621649 0.558754 O\n0.957270 0.621649 0.058754 O\n0.946800 0.248615 0.440636 O\n0.770665 0.881257 0.251633 O\n0.702635 0.173557 0.747213 O\n0.525272 0.718579 0.554180 O\n0.512329 0.339175 0.942686 O\n0.487671 0.339175 0.442686 O\n0.474728 0.718579 0.054180 O\n0.297365 0.173557 0.247213 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mg-O-V",
"density": 5.332132433279185,
"density_atomic": 0.08773615783057868,
"volume": 227.9561869875888,
"volume_molar": 6.863921225760701,
"formula_full": "La2 Mg2 V2 Fe2 O12",
"formula_reduced": "LaMgVFeO6",
"formula_anonymous": "ABCDE6",
"energy": -161.99445773000002,
"energy_per_atom": -8.0997228865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.83845773,
"band_gap": 1.0225,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0003088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.055000Z",
"spacegroup": 7
},
{
"id": "mp-1176727",
"created_at": "2022-09-04T14:42:29.616706Z",
"structure_string": "Li4 Mn12 P12 O48\n1.0\n12.117170 0.000000 0.000000\n0.000000 6.768866 0.000000\n0.000000 1.128781 10.851982\nLi Mn P O\n4 12 12 48\ndirect\n0.989629 0.751137 0.749280 Li\n0.489629 0.248863 0.250720 Li\n0.500209 0.000704 0.749109 Li\n0.000209 0.999296 0.250891 Li\n0.657967 0.920554 0.474616 Mn\n0.839758 0.926259 0.977336 Mn\n0.276000 0.741948 0.750590 Mn\n0.230393 0.744061 0.251015 Mn\n0.837890 0.577064 0.524086 Mn\n0.659732 0.581328 0.026456 Mn\n0.337890 0.422936 0.475914 Mn\n0.159732 0.418672 0.973544 Mn\n0.730393 0.255939 0.748985 Mn\n0.776000 0.258052 0.249410 Mn\n0.157967 0.079446 0.525384 Mn\n0.339758 0.073741 0.022664 Mn\n0.391423 0.894638 0.488026 P\n0.107741 0.889512 0.986403 P\n0.709763 0.750009 0.751834 P\n0.790024 0.750130 0.251893 P\n0.107133 0.618100 0.514196 P\n0.391962 0.613197 0.012608 P\n0.607133 0.381900 0.485804 P\n0.891962 0.386803 0.987392 P\n0.290024 0.249870 0.748107 P\n0.209763 0.249991 0.248166 P\n0.891423 0.105362 0.511974 P\n0.607741 0.110488 0.013597 P\n0.503011 0.955173 0.424258 O\n0.993357 0.928055 0.921409 O\n0.715712 0.913378 0.300394 O\n0.787627 0.910741 0.799048 O\n0.815147 0.913155 0.527479 O\n0.681255 0.915202 0.029616 O\n0.630636 0.860654 0.655170 O\n0.869720 0.862311 0.155889 O\n0.405314 0.828411 0.624884 O\n0.096821 0.825981 0.123684 O\n0.164735 0.761231 0.597650 O\n0.333860 0.761854 0.091488 O\n0.335555 0.735590 0.416518 O\n0.163951 0.735854 0.910225 O\n0.099005 0.708234 0.381509 O\n0.403542 0.706451 0.880628 O\n0.867484 0.642700 0.350651 O\n0.632786 0.645211 0.851236 O\n0.677302 0.580976 0.476791 O\n0.818857 0.582880 0.978687 O\n0.783551 0.586258 0.701191 O\n0.719324 0.584616 0.200325 O\n0.992331 0.576813 0.577822 O\n0.504026 0.550436 0.074353 O\n0.492331 0.423187 0.422178 O\n0.004026 0.449564 0.925647 O\n0.283551 0.413742 0.298809 O\n0.219324 0.415384 0.799675 O\n0.177302 0.419024 0.523209 O\n0.318857 0.417120 0.021313 O\n0.367484 0.357300 0.649349 O\n0.132786 0.354789 0.148764 O\n0.599005 0.291766 0.618491 O\n0.903542 0.293549 0.119372 O\n0.835555 0.264410 0.583482 O\n0.663951 0.264146 0.089775 O\n0.664735 0.238769 0.402350 O\n0.833860 0.238146 0.908512 O\n0.905314 0.171589 0.375116 O\n0.596821 0.174019 0.876316 O\n0.130636 0.139346 0.344830 O\n0.369720 0.137689 0.844111 O\n0.315147 0.086845 0.472521 O\n0.181255 0.084798 0.970384 O\n0.215712 0.086622 0.699606 O\n0.287627 0.089259 0.200952 O\n0.003011 0.044827 0.575742 O\n0.493357 0.071945 0.078591 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.407882780268693,
"density_atomic": 0.08538614566834547,
"volume": 890.0741379660949,
"volume_molar": 7.0528312442993215,
"formula_full": "Li4 Mn12 P12 O48",
"formula_reduced": "LiMn3(PO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -609.07825681,
"energy_per_atom": -8.014187589605262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.08625681,
"band_gap": 0.2622999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 52.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.082000Z",
"spacegroup": 4
},
{
"id": "mp-1256499",
"created_at": "2022-09-04T14:42:37.432955Z",
"structure_string": "Si48 O96\n1.0\n14.266482 0.000000 -5.043963\n-7.133241 12.355135 -5.043963\n-0.000000 -0.000000 15.131887\nSi O\n48 96\ndirect\n0.630222 0.394722 0.537824 Si\n0.143102 0.537824 0.407603 Si\n0.764501 0.869778 0.407603 Si\n0.894722 0.130222 0.037824 Si\n0.407603 0.764501 0.869778 Si\n0.907603 0.369778 0.264501 Si\n0.462176 0.592397 0.856898 Si\n0.092397 0.962176 0.356898 Si\n0.105278 0.735499 0.143102 Si\n0.592397 0.856898 0.462176 Si\n0.092397 0.630222 0.735499 Si\n0.962176 0.105278 0.869778 Si\n0.356898 0.764501 0.394722 Si\n0.369778 0.605278 0.462176 Si\n0.235499 0.130222 0.592397 Si\n0.869778 0.962176 0.105278 Si\n0.605278 0.462176 0.369778 Si\n0.105278 0.869778 0.962176 Si\n0.764501 0.394722 0.356898 Si\n0.143102 0.105278 0.735499 Si\n0.856898 0.894722 0.264501 Si\n0.856898 0.462176 0.592397 Si\n0.130222 0.592397 0.235499 Si\n0.264501 0.856898 0.894722 Si\n0.235499 0.605278 0.643102 Si\n0.630222 0.735499 0.092397 Si\n0.537824 0.407603 0.143102 Si\n0.037824 0.643102 0.907603 Si\n0.735499 0.092397 0.630222 Si\n0.369778 0.264501 0.907603 Si\n0.407603 0.143102 0.537824 Si\n0.735499 0.143102 0.105278 Si\n0.894722 0.264501 0.856898 Si\n0.130222 0.037824 0.894722 Si\n0.356898 0.092397 0.962176 Si\n0.394722 0.537824 0.630222 Si\n0.643102 0.235499 0.605278 Si\n0.869778 0.407603 0.764501 Si\n0.394722 0.356898 0.764501 Si\n0.907603 0.037824 0.643102 Si\n0.592397 0.235499 0.130222 Si\n0.037824 0.894722 0.130222 Si\n0.537824 0.630222 0.394722 Si\n0.962176 0.356898 0.092397 Si\n0.462176 0.369778 0.605278 Si\n0.643102 0.907603 0.037824 Si\n0.605278 0.643102 0.235499 Si\n0.264501 0.907603 0.369778 Si\n0.534242 0.181281 0.612037 O\n0.616799 0.840876 0.100368 O\n0.224076 0.840876 0.240507 O\n0.465758 0.818719 0.387963 O\n0.159124 0.899632 0.383200 O\n0.840876 0.100368 0.616799 O\n0.759493 0.483569 0.600368 O\n0.887963 0.318719 0.965758 O\n0.034242 0.422205 0.352961 O\n0.600368 0.759493 0.483569 O\n0.430756 0.612037 0.577795 O\n0.659124 0.883201 0.399632 O\n0.681281 0.147039 0.569244 O\n0.340876 0.116799 0.600368 O\n0.659124 0.275924 0.259493 O\n0.112037 0.930756 0.077795 O\n0.159124 0.759493 0.775924 O\n0.181281 0.069244 0.647039 O\n0.775924 0.159124 0.759493 O\n0.318719 0.965758 0.887963 O\n0.422205 0.569244 0.387963 O\n0.569244 0.387963 0.422205 O\n0.647039 0.181281 0.069244 O\n0.077795 0.465758 0.147039 O\n0.259493 0.659124 0.275924 O\n0.930756 0.077795 0.112037 O\n0.422205 0.352961 0.034242 O\n0.681281 0.034242 0.112037 O\n0.612037 0.577795 0.430756 O\n0.883201 0.983569 0.224076 O\n0.724076 0.740507 0.340876 O\n0.899632 0.016431 0.740507 O\n0.147039 0.077795 0.465758 O\n0.069244 0.922205 0.887963 O\n0.887963 0.069244 0.922205 O\n0.016431 0.775924 0.116799 O\n0.383200 0.724076 0.483569 O\n0.983569 0.224076 0.883201 O\n0.352961 0.034242 0.422205 O\n0.259493 0.100368 0.983569 O\n0.275924 0.259493 0.659124 O\n0.647039 0.965758 0.577795 O\n0.818719 0.930756 0.352961 O\n0.100368 0.983569 0.259493 O\n0.275924 0.516431 0.616799 O\n0.516431 0.399632 0.240507 O\n0.399632 0.240507 0.516431 O\n0.069244 0.647039 0.181281 O\n0.147039 0.569244 0.681281 O\n0.116799 0.600368 0.340876 O\n0.112037 0.681281 0.034242 O\n0.883201 0.399632 0.659124 O\n0.352961 0.818719 0.930756 O\n0.016431 0.740507 0.899632 O\n0.740507 0.899632 0.016431 O\n0.965758 0.577795 0.647039 O\n0.724076 0.483569 0.383200 O\n0.740507 0.340876 0.724076 O\n0.387963 0.465758 0.818719 O\n0.383200 0.159124 0.899632 O\n0.922205 0.534242 0.852961 O\n0.534242 0.852961 0.922205 O\n0.775924 0.116799 0.016431 O\n0.240507 0.516431 0.399632 O\n0.759493 0.775924 0.159124 O\n0.483569 0.383200 0.724076 O\n0.965758 0.887963 0.318719 O\n0.399632 0.659124 0.883201 O\n0.387963 0.422205 0.569244 O\n0.577795 0.647039 0.965758 O\n0.240507 0.224076 0.840876 O\n0.318719 0.852961 0.430756 O\n0.852961 0.430756 0.318719 O\n0.430756 0.318719 0.852961 O\n0.922205 0.887963 0.069244 O\n0.899632 0.383200 0.159124 O\n0.116799 0.016431 0.775924 O\n0.840876 0.240507 0.224076 O\n0.577795 0.430756 0.612037 O\n0.034242 0.112037 0.681281 O\n0.930756 0.352961 0.818719 O\n0.340876 0.724076 0.740507 O\n0.600368 0.340876 0.116799 O\n0.516431 0.616799 0.275924 O\n0.852961 0.922205 0.534242 O\n0.569244 0.681281 0.147039 O\n0.483569 0.600368 0.759493 O\n0.077795 0.112037 0.930756 O\n0.465758 0.147039 0.077795 O\n0.616799 0.275924 0.516431 O\n0.224076 0.883201 0.983569 O\n0.983569 0.259493 0.100368 O\n0.100368 0.616799 0.840876 O\n0.181281 0.612037 0.534242 O\n0.612037 0.534242 0.181281 O\n0.818719 0.387963 0.465758 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7955349511094572,
"density_atomic": 0.05398896659602058,
"volume": 2667.2116374721268,
"volume_molar": 11.154391609421694,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1197.7578039600005,
"energy_per_atom": -8.317762527500003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.80580396,
"band_gap": 5.931,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.169000Z",
"spacegroup": 230
},
{
"id": "mp-1519803",
"created_at": "2022-09-04T14:42:41.710036Z",
"structure_string": "K1 Fe1 Se4 O12\n1.0\n0.000000 -3.804084 -4.200930\n0.000000 -3.804084 4.200930\n-7.442576 0.000000 0.000000\nK Fe Se O\n1 1 4 12\ndirect\n0.050582 0.949418 0.500000 K\n0.447904 0.552096 0.000000 Fe\n0.551195 0.992700 0.243576 Se\n0.551195 0.992700 0.756424 Se\n0.007300 0.448805 0.756424 Se\n0.007300 0.448805 0.243576 Se\n0.155755 0.213345 0.219703 O\n0.786655 0.844245 0.219703 O\n0.786655 0.844245 0.780297 O\n0.155755 0.213345 0.780297 O\n0.341777 0.658223 0.246487 O\n0.680307 0.319693 0.175242 O\n0.680307 0.319693 0.824758 O\n0.341777 0.658223 0.753513 O\n0.435099 0.937422 0.000000 O\n0.512543 0.040285 0.500000 O\n0.062578 0.564901 -0.000000 O\n0.959716 0.487457 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Fe",
"Se",
"O"
],
"chemical_system": "Fe-K-O-Se",
"density": 4.207811775932403,
"density_atomic": 0.07566999200368675,
"volume": 237.8750086179871,
"volume_molar": 7.958426584354065,
"formula_full": "K1 Fe1 Se4 O12",
"formula_reduced": "KFe(SeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -99.48961256,
"energy_per_atom": -5.5272006977777774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.98961256,
"band_gap": 0.1021,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9999986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.037000Z",
"spacegroup": 38
},
{
"id": "mp-1225947",
"created_at": "2022-09-04T14:42:25.892957Z",
"structure_string": "Hg4 C6 I10 N2\n1.0\n8.631939 7.666724 0.000000\n-8.631939 7.666724 0.000000\n0.000000 0.033161 7.928162\nHg C I N\n4 6 10 2\ndirect\n0.182282 0.318774 0.337523 Hg\n0.682295 0.820856 0.340002 Hg\n0.820856 0.682295 0.840002 Hg\n0.318774 0.182282 0.837523 Hg\n0.752250 0.256635 0.436796 C\n0.256635 0.752250 0.936796 C\n0.880773 0.131649 0.587908 C\n0.131649 0.880773 0.087908 C\n0.688379 0.318192 0.366062 C\n0.318192 0.688379 0.866062 C\n0.583029 0.419286 0.260023 I\n0.419286 0.583029 0.760023 I\n0.119000 0.244577 0.959975 I\n0.754386 0.880955 0.958560 I\n0.880955 0.754386 0.458560 I\n0.244577 0.119000 0.459975 I\n0.145777 0.539824 0.344155 I\n0.463452 0.864331 0.350112 I\n0.864331 0.463452 0.850112 I\n0.539824 0.145777 0.844155 I\n0.819635 0.191265 0.514054 N\n0.191265 0.819635 0.014054 N\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Hg",
"C",
"I",
"N"
],
"chemical_system": "C-Hg-I-N",
"density": 3.43624948794433,
"density_atomic": 0.020965343278214085,
"volume": 1049.3508123409106,
"volume_molar": 28.724264993351404,
"formula_full": "Hg4 C6 I10 N2",
"formula_reduced": "Hg2C3I5N",
"formula_anonymous": "AB2C3D5",
"energy": -85.00017019,
"energy_per_atom": -3.863644099545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.48817019,
"band_gap": 2.0441000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.158000Z",
"spacegroup": 9
},
{
"id": "mp-1221303",
"created_at": "2022-09-04T14:42:29.482788Z",
"structure_string": "Na4 Th2 Mo6 O24\n1.0\n5.864853 3.769610 0.000000\n-5.864853 3.769610 0.000000\n0.000000 3.760820 11.410591\nNa Th Mo O\n4 2 6 24\ndirect\n0.209366 0.460705 0.578206 Na\n0.539295 0.790634 0.921794 Na\n0.460705 0.209366 0.078206 Na\n0.790634 0.539295 0.421794 Na\n0.877330 0.122670 0.250000 Th\n0.122670 0.877330 0.750000 Th\n0.707086 0.958149 0.586476 Mo\n0.041851 0.292914 0.913524 Mo\n0.373663 0.626337 0.250000 Mo\n0.292914 0.041851 0.413524 Mo\n0.626337 0.373663 0.750000 Mo\n0.958149 0.707086 0.086476 Mo\n0.071981 0.502538 0.788253 O\n0.384556 0.811725 0.125471 O\n0.745301 0.144524 0.448098 O\n0.497462 0.928019 0.711747 O\n0.855476 0.254699 0.051902 O\n0.188275 0.615444 0.374529 O\n0.741112 0.646350 0.779247 O\n0.046011 0.971228 0.119451 O\n0.382099 0.301971 0.439872 O\n0.353650 0.258888 0.720753 O\n0.698029 0.617901 0.060128 O\n0.028772 0.953989 0.380549 O\n0.615444 0.188275 0.874529 O\n0.928019 0.497462 0.211747 O\n0.254699 0.855476 0.551902 O\n0.144524 0.745301 0.948098 O\n0.502538 0.071981 0.288253 O\n0.811725 0.384556 0.625471 O\n0.953989 0.028772 0.880549 O\n0.258888 0.353650 0.220753 O\n0.617901 0.698029 0.560128 O\n0.301971 0.382099 0.939872 O\n0.646350 0.741112 0.279247 O\n0.971228 0.046011 0.619451 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Th",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Th",
"density": 4.9883788423494915,
"density_atomic": 0.07135276615524612,
"volume": 504.53545026793813,
"volume_molar": 8.439954166454175,
"formula_full": "Na4 Th2 Mo6 O24",
"formula_reduced": "Na2Th(MoO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -292.46130323,
"energy_per_atom": -8.123925089722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.76130323,
"band_gap": 3.5214,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.693000Z",
"spacegroup": 15
}
]
}