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=-is_magnetic&page=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=2",
"results": [
{
"id": "mp-1226618",
"created_at": "2022-09-04T14:39:07.778363Z",
"structure_string": "Ce1 Al1 Ga1\n1.0\n0.000000 0.000000 -4.102936\n-2.176444 -3.769002 0.000000\n-2.176412 3.768983 0.000000\nCe Al Ga\n1 1 1\ndirect\n0.000000 0.999968 0.000007 Ce\n0.500000 0.333301 0.666649 Al\n0.500000 0.666631 0.333344 Ga\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Ga"
],
"chemical_system": "Al-Ce-Ga",
"density": 5.842169403352365,
"density_atomic": 0.044568389267540615,
"volume": 67.31228229925992,
"volume_molar": 13.512134629433321,
"formula_full": "Ce1 Al1 Ga1",
"formula_reduced": "CeAlGa",
"formula_anonymous": "ABC",
"energy": -14.18326541,
"energy_per_atom": -4.727755136666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.18326541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0613848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.667000Z",
"spacegroup": 187
},
{
"id": "mp-728941",
"created_at": "2022-09-04T14:39:07.102841Z",
"structure_string": "Zn1 Pb1 I6 O24\n1.0\n7.076081 0.000000 0.000000\n-0.341466 7.113287 0.000000\n-3.506338 -1.201213 10.224530\nZn Pb I O\n1 1 6 24\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Pb\n0.365293 0.938811 0.329480 I\n0.634707 0.061189 0.670520 I\n0.167724 0.458864 0.199004 I\n0.832276 0.541136 0.800996 I\n0.493635 0.261129 0.003093 I\n0.506365 0.738871 0.996907 I\n0.712208 0.966513 0.530200 O\n0.287792 0.033487 0.469800 O\n0.634915 0.309373 0.636527 O\n0.365085 0.690627 0.363473 O\n0.890686 0.086370 0.794968 O\n0.109314 0.913630 0.205032 O\n0.967216 0.285159 0.066869 O\n0.032784 0.714841 0.933131 O\n0.364286 0.298798 0.242956 O\n0.635714 0.701202 0.757044 O\n0.035227 0.429105 0.318869 O\n0.964773 0.570895 0.681131 O\n0.693796 0.952163 0.018377 O\n0.306204 0.047837 0.981623 O\n0.695833 0.563070 0.022039 O\n0.304167 0.436930 0.977961 O\n0.492840 0.769273 0.160807 O\n0.507160 0.230727 0.839193 O\n0.861837 0.205202 0.402070 O\n0.138163 0.794798 0.597930 O\n0.919297 0.707384 0.403003 O\n0.080703 0.292616 0.596997 O\n0.779885 0.489398 0.473264 O\n0.220115 0.510602 0.526736 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Zn",
"Pb",
"I",
"O"
],
"chemical_system": "I-O-Pb-Zn",
"density": 4.575361441687044,
"density_atomic": 0.06217896627087689,
"volume": 514.6434866831811,
"volume_molar": 9.685173493822818,
"formula_full": "Zn1 Pb1 I6 O24",
"formula_reduced": "ZnPb(IO4)6",
"formula_anonymous": "ABC6D24",
"energy": -146.42120011,
"energy_per_atom": -4.5756625034375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.93320011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0073898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.960000Z",
"spacegroup": 2
},
{
"id": "mp-1105660",
"created_at": "2022-09-04T14:39:06.950515Z",
"structure_string": "U4 Ru4 S12\n1.0\n5.918495 0.000000 0.000000\n0.000000 6.931178 0.000000\n0.000000 0.000000 8.708518\nU Ru S\n4 4 12\ndirect\n0.429118 0.876460 0.250000 U\n0.070882 0.376460 0.250000 U\n0.570882 0.123540 0.750000 U\n0.929118 0.623540 0.750000 U\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.661289 0.550698 0.250000 S\n0.838711 0.050698 0.250000 S\n0.338711 0.449302 0.750000 S\n0.161289 0.949302 0.750000 S\n0.650365 0.818398 0.557809 S\n0.849635 0.318398 0.942191 S\n0.349635 0.181602 0.057809 S\n0.150365 0.681602 0.442191 S\n0.349635 0.181602 0.442191 S\n0.150365 0.681602 0.057809 S\n0.650365 0.818398 0.942191 S\n0.849635 0.318398 0.557809 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"U",
"Ru",
"S"
],
"chemical_system": "Ru-S-U",
"density": 8.093364292101109,
"density_atomic": 0.0559844485371205,
"volume": 357.24206494128447,
"volume_molar": 10.75681000234738,
"formula_full": "U4 Ru4 S12",
"formula_reduced": "URuS3",
"formula_anonymous": "ABC3",
"energy": -157.98883183,
"energy_per_atom": -7.8994415915000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.95283183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.375000Z",
"spacegroup": 62
},
{
"id": "mp-1224712",
"created_at": "2022-09-04T14:39:06.938293Z",
"structure_string": "Gd1 Cu1 Si1\n1.0\n2.042307 -3.537379 0.000000\n2.042307 3.537379 0.000000\n0.000000 0.000000 4.033322\nGd Cu Si\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Gd\n0.000000 0.000000 0.500000 Cu\n0.333333 0.666667 0.500000 Si\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Gd",
"Cu",
"Si"
],
"chemical_system": "Cu-Gd-Si",
"density": 7.091632194831163,
"density_atomic": 0.051478483507427716,
"volume": 58.276774986332626,
"volume_molar": 11.698364733551404,
"formula_full": "Gd1 Cu1 Si1",
"formula_reduced": "GdCuSi",
"formula_anonymous": "ABC",
"energy": -25.41873387,
"energy_per_atom": -8.47291129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.48973387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3590641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.854000Z",
"spacegroup": 187
},
{
"id": "mp-1046632",
"created_at": "2022-09-04T14:39:06.940359Z",
"structure_string": "Sr4 Co2 S2 O6\n1.0\n4.030023 0.000000 0.000000\n0.000000 4.030023 0.000000\n0.000000 0.000000 14.353906\nSr Co S O\n4 2 2 6\ndirect\n0.500000 0.000000 0.166017 Sr\n0.000000 0.500000 0.833983 Sr\n0.500000 0.000000 0.403585 Sr\n0.000000 0.500000 0.596415 Sr\n0.000000 0.500000 0.292971 Co\n0.500000 0.000000 0.707029 Co\n0.000000 0.500000 0.119489 S\n0.500000 0.000000 0.880511 S\n0.500000 0.500000 0.286995 O\n0.000000 0.000000 0.286995 O\n0.000000 0.000000 0.713005 O\n0.500000 0.500000 0.713005 O\n0.000000 0.500000 0.423201 O\n0.500000 0.000000 0.576799 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Co",
"S",
"O"
],
"chemical_system": "Co-O-S-Sr",
"density": 4.476622050960428,
"density_atomic": 0.06005413119210457,
"volume": 233.1230128900875,
"volume_molar": 10.027854271567152,
"formula_full": "Sr4 Co2 S2 O6",
"formula_reduced": "Sr2CoSO3",
"formula_anonymous": "ABC2D3",
"energy": -87.72987452,
"energy_per_atom": -6.266419608571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.32587452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0035003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.036000Z",
"spacegroup": 129
},
{
"id": "mp-23972",
"created_at": "2022-09-04T14:39:07.124114Z",
"structure_string": "Fe4 P6 H6 O18\n1.0\n4.079923 -7.066634 0.000000\n4.079923 7.066634 0.000000\n0.000000 0.000000 7.489135\nFe P H O\n4 6 6 18\ndirect\n0.333333 0.666667 0.950792 Fe\n0.666667 0.333333 0.450792 Fe\n0.666667 0.333333 0.049208 Fe\n0.333333 0.666667 0.549208 Fe\n0.357216 0.047076 0.750000 P\n0.310140 0.357216 0.250000 P\n0.047076 0.689860 0.250000 P\n0.952924 0.310140 0.750000 P\n0.689860 0.642784 0.750000 P\n0.642784 0.952924 0.250000 P\n0.818384 0.838487 0.750000 H\n0.979897 0.818384 0.250000 H\n0.838487 0.020103 0.250000 H\n0.161513 0.979897 0.750000 H\n0.020103 0.181616 0.750000 H\n0.181616 0.161513 0.250000 H\n0.565374 0.837883 0.421636 O\n0.727492 0.565374 0.921636 O\n0.837883 0.272508 0.921636 O\n0.162117 0.727492 0.421636 O\n0.512734 0.382737 0.250000 O\n0.129997 0.512734 0.750000 O\n0.382737 0.870003 0.750000 O\n0.617263 0.129997 0.250000 O\n0.870003 0.487266 0.250000 O\n0.487266 0.617263 0.750000 O\n0.565374 0.837883 0.078364 O\n0.727492 0.565374 0.578364 O\n0.837883 0.272508 0.578364 O\n0.162117 0.727492 0.078364 O\n0.272508 0.434626 0.078364 O\n0.434626 0.162117 0.578364 O\n0.434626 0.162117 0.921636 O\n0.272508 0.434626 0.421636 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 2.704197645540299,
"density_atomic": 0.07873225613903186,
"volume": 431.843334197867,
"volume_molar": 7.648886308256697,
"formula_full": "Fe4 P6 H6 O18",
"formula_reduced": "Fe2P3(HO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -241.293687,
"energy_per_atom": -7.096873147058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.829687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9968918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.044000Z",
"spacegroup": 176
},
{
"id": "mp-778247",
"created_at": "2022-09-04T14:39:06.988823Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.808516 0.000000 0.000000\n0.053266 4.814237 0.000000\n0.057743 0.034619 15.615116\nFe O F\n10 6 14\ndirect\n0.995984 0.002353 0.998893 Fe\n0.038219 0.977371 0.193560 Fe\n0.962922 0.036905 0.399849 Fe\n0.021265 0.959029 0.606177 Fe\n0.976740 0.982215 0.801704 Fe\n0.463662 0.471908 0.105290 Fe\n0.492720 0.500170 0.500033 Fe\n0.499955 0.506739 0.299678 Fe\n0.517835 0.525216 0.694229 Fe\n0.525457 0.527104 0.900458 Fe\n0.821982 0.814466 0.701474 O\n0.817286 0.826274 0.902787 O\n0.308231 0.690896 0.209296 O\n0.305575 0.688758 0.590345 O\n0.665507 0.334123 0.399649 O\n0.178283 0.169532 0.096326 O\n0.798479 0.788754 0.100913 F\n0.802795 0.806245 0.294635 F\n0.799600 0.800135 0.503958 F\n0.291400 0.701442 0.000335 F\n0.284199 0.716394 0.399893 F\n0.298817 0.710826 0.799948 F\n0.699638 0.298629 0.002369 F\n0.713971 0.284875 0.209534 F\n0.714735 0.282705 0.590086 F\n0.705574 0.301937 0.798397 F\n0.194365 0.195276 0.505462 F\n0.198946 0.199554 0.295483 F\n0.200428 0.206177 0.898184 F\n0.205433 0.193990 0.701056 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.228178429797847,
"density_atomic": 0.08299224411386576,
"volume": 361.4795613773241,
"volume_molar": 7.25626933492435,
"formula_full": "Fe10 O6 F14",
"formula_reduced": "Fe5O3F7",
"formula_anonymous": "A3B5C7",
"energy": -207.94997941,
"energy_per_atom": -6.931665980333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.79997941,
"band_gap": 0.8992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0000151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.394000Z",
"spacegroup": 1
},
{
"id": "mp-771702",
"created_at": "2022-09-04T14:39:06.996650Z",
"structure_string": "V4 Cr8 O24\n1.0\n5.171599 0.000000 0.000000\n0.000000 5.423874 0.000000\n0.000000 0.000000 13.907451\nV Cr O\n4 8 24\ndirect\n0.750000 0.658434 0.000000 V\n0.750000 0.158434 0.500000 V\n0.250000 0.341566 0.000000 V\n0.250000 0.841566 0.500000 V\n0.009366 0.857723 0.174299 Cr\n0.009366 0.357723 0.325701 Cr\n0.990634 0.642277 0.674299 Cr\n0.990634 0.142277 0.825701 Cr\n0.509366 0.642277 0.325701 Cr\n0.490634 0.357723 0.674299 Cr\n0.509366 0.142277 0.174299 Cr\n0.490634 0.857723 0.825701 Cr\n0.937475 0.890099 0.569755 O\n0.809483 0.382990 0.593456 O\n0.809483 0.882990 0.906544 O\n0.937475 0.390099 0.930245 O\n0.846820 0.629819 0.259867 O\n0.846820 0.129819 0.240133 O\n0.653180 0.629819 0.740133 O\n0.653180 0.129819 0.759867 O\n0.690517 0.882990 0.093456 O\n0.562525 0.390099 0.069755 O\n0.562525 0.890099 0.430245 O\n0.690517 0.382990 0.406544 O\n0.309483 0.617010 0.593456 O\n0.437475 0.109901 0.569755 O\n0.437475 0.609901 0.930245 O\n0.309483 0.117010 0.906544 O\n0.346820 0.870181 0.240133 O\n0.346820 0.370181 0.259867 O\n0.153180 0.870181 0.759867 O\n0.153180 0.370181 0.740133 O\n0.190517 0.117010 0.093456 O\n0.062525 0.109901 0.430245 O\n0.190517 0.617010 0.406544 O\n0.062525 0.609901 0.069755 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 4.272478393915877,
"density_atomic": 0.09228274990525459,
"volume": 390.10541013310393,
"volume_molar": 6.525749141830784,
"formula_full": "V4 Cr8 O24",
"formula_reduced": "VCr2O6",
"formula_anonymous": "AB2C6",
"energy": -310.82226,
"energy_per_atom": -8.633951666666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.54226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0009973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.656000Z",
"spacegroup": 60
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.97403215,
"band_gap": 1.0561999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0172513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
},
{
"id": "mp-1120828",
"created_at": "2022-09-04T14:39:06.983417Z",
"structure_string": "Na16 Ti16 F56\n1.0\n3.760648 6.487096 0.000000\n-3.760648 6.487096 0.000000\n0.000000 4.387780 24.588243\nNa Ti F\n16 16 56\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.209556 0.790444 0.750000 Na\n0.790444 0.209556 0.250000 Na\n0.718077 0.786029 0.754590 Na\n0.281923 0.213971 0.245410 Na\n0.213971 0.281923 0.745410 Na\n0.786029 0.718077 0.254590 Na\n0.116238 0.133434 0.620684 Na\n0.883762 0.866566 0.379316 Na\n0.866566 0.883762 0.879316 Na\n0.133434 0.116238 0.120684 Na\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.749608 0.250392 0.750000 Ti\n0.250392 0.749608 0.250000 Ti\n0.111497 0.634924 0.625642 Ti\n0.888503 0.365076 0.374358 Ti\n0.365076 0.888503 0.874358 Ti\n0.634924 0.111497 0.125642 Ti\n0.613949 0.619139 0.629108 Ti\n0.386051 0.380861 0.370892 Ti\n0.380861 0.386051 0.870892 Ti\n0.619139 0.613949 0.129108 Ti\n0.613577 0.140860 0.625653 Ti\n0.386423 0.859140 0.374347 Ti\n0.859140 0.386423 0.874347 Ti\n0.140860 0.613577 0.125653 Ti\n0.577722 0.733850 0.549362 F\n0.422278 0.266150 0.450638 F\n0.266150 0.422278 0.950638 F\n0.733850 0.577722 0.049362 F\n0.631868 0.548346 0.712203 F\n0.368132 0.451654 0.287797 F\n0.451654 0.368132 0.787797 F\n0.548346 0.631868 0.212203 F\n0.300584 0.741509 0.642875 F\n0.699416 0.258491 0.357125 F\n0.258491 0.699416 0.857125 F\n0.741509 0.300584 0.142875 F\n0.922338 0.524507 0.612923 F\n0.077662 0.475493 0.387077 F\n0.475493 0.077662 0.887077 F\n0.524507 0.922338 0.112923 F\n0.576590 0.152007 0.545903 F\n0.423410 0.847993 0.454097 F\n0.847993 0.423410 0.954097 F\n0.152007 0.576590 0.045903 F\n0.637645 0.120855 0.706405 F\n0.362355 0.879145 0.293595 F\n0.879145 0.362355 0.793595 F\n0.120855 0.637645 0.206405 F\n0.923181 0.946395 0.609495 F\n0.076819 0.053605 0.390505 F\n0.053605 0.076819 0.890505 F\n0.946395 0.923181 0.109495 F\n0.302048 0.321693 0.641470 F\n0.697952 0.678307 0.358530 F\n0.678307 0.697952 0.858530 F\n0.321693 0.302048 0.141470 F\n0.560041 0.898106 0.645773 F\n0.439959 0.101894 0.354227 F\n0.101894 0.439959 0.854227 F\n0.898106 0.560041 0.145773 F\n0.702321 0.355909 0.594164 F\n0.297679 0.644091 0.405836 F\n0.644091 0.297679 0.905836 F\n0.355909 0.702321 0.094164 F\n0.198453 0.137193 0.529745 F\n0.801547 0.862807 0.470255 F\n0.862807 0.801547 0.970255 F\n0.137193 0.198453 0.029745 F\n0.863671 0.966507 0.790782 F\n0.136329 0.033493 0.209218 F\n0.033493 0.136329 0.709218 F\n0.966507 0.863671 0.290782 F\n0.043089 0.630054 0.707666 F\n0.956911 0.369946 0.292334 F\n0.369946 0.956911 0.792334 F\n0.630054 0.043089 0.207666 F\n0.176365 0.639440 0.543388 F\n0.823635 0.360560 0.456612 F\n0.360560 0.823635 0.956612 F\n0.639440 0.176365 0.043388 F\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Na",
"Ti",
"F"
],
"chemical_system": "F-Na-Ti",
"density": 3.04180223325119,
"density_atomic": 0.07335203552870304,
"volume": 1199.6940421041913,
"volume_molar": 8.209916352823644,
"formula_full": "Na16 Ti16 F56",
"formula_reduced": "Na2Ti2F7",
"formula_anonymous": "A2B2C7",
"energy": -542.56666017,
"energy_per_atom": -6.1655302292045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.69466017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9853339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.713000Z",
"spacegroup": 15
},
{
"id": "mp-776469",
"created_at": "2022-09-04T14:40:40.299654Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.738210 0.000000 0.000000\n-0.134792 9.748951 0.000000\n-0.003623 -2.403912 10.864966\nLi Mn P O\n8 8 16 56\ndirect\n0.571658 0.166868 0.538537 Li\n0.390215 0.407422 0.972069 Li\n0.063989 0.362186 0.476885 Li\n0.605472 0.588273 0.029875 Li\n0.908721 0.648811 0.045090 Li\n0.097716 0.915288 0.974805 Li\n0.413392 0.825345 0.453989 Li\n0.719378 0.880024 0.548836 Li\n0.073808 0.199769 0.671878 Mn\n0.788788 0.257932 0.828970 Mn\n0.278294 0.225992 0.168958 Mn\n0.573445 0.304989 0.326907 Mn\n0.427363 0.702533 0.677661 Mn\n0.721470 0.769740 0.834249 Mn\n0.216311 0.734419 0.169707 Mn\n0.930171 0.805148 0.333851 Mn\n0.554243 0.025013 0.757059 P\n0.285550 0.115077 0.881801 P\n0.070598 0.066059 0.244664 P\n0.851417 0.127173 0.431667 P\n0.356182 0.381701 0.574217 P\n0.575728 0.434611 0.759475 P\n0.942849 0.522612 0.749123 P\n0.791384 0.378863 0.114913 P\n0.207879 0.615965 0.885085 P\n0.061484 0.468521 0.240539 P\n0.425851 0.564883 0.240287 P\n0.652521 0.625125 0.419696 P\n0.144416 0.877489 0.572755 P\n0.925366 0.929849 0.758803 P\n0.715308 0.889396 0.115455 P\n0.445941 0.975820 0.247441 P\n0.583323 0.017475 0.622724 O\n0.152799 0.034276 0.569995 O\n0.912208 0.077978 0.733763 O\n0.656480 0.112416 0.848070 O\n0.409947 0.098827 0.782422 O\n0.174963 0.187517 0.819092 O\n0.340931 0.222271 0.997864 O\n0.744821 0.024693 0.082858 O\n0.926097 0.124208 0.300793 O\n0.080094 0.066601 0.110425 O\n0.450349 0.126535 0.216052 O\n0.711580 0.188449 0.417471 O\n0.181953 0.172550 0.310233 O\n0.946725 0.216819 0.529422 O\n0.446163 0.294696 0.471903 O\n0.683034 0.324360 0.698822 O\n0.212882 0.323241 0.583462 O\n0.951764 0.370571 0.783930 O\n0.430955 0.369214 0.700694 O\n0.567088 0.434792 0.894849 O\n0.233476 0.479553 0.919060 O\n0.841230 0.274601 0.999591 O\n0.669627 0.317620 0.176534 O\n0.911898 0.395880 0.215959 O\n0.408005 0.420764 0.271748 O\n0.158165 0.376457 0.148225 O\n0.914750 0.517784 0.618200 O\n0.661271 0.472701 0.429438 O\n0.351709 0.538914 0.570826 O\n0.090891 0.483025 0.373020 O\n0.849946 0.611534 0.850704 O\n0.593033 0.580476 0.729189 O\n0.092231 0.595273 0.779835 O\n0.328012 0.684870 0.829594 O\n0.144066 0.724535 0.998896 O\n0.768486 0.522761 0.089243 O\n0.428867 0.566327 0.105035 O\n0.571818 0.629816 0.293516 O\n0.052792 0.615183 0.198282 O\n0.791379 0.693926 0.406657 O\n0.318660 0.675379 0.302911 O\n0.567928 0.720301 0.522243 O\n0.063157 0.790898 0.463818 O\n0.804701 0.833538 0.694402 O\n0.286930 0.820333 0.586580 O\n0.543719 0.871695 0.785098 O\n0.924760 0.912697 0.890018 O\n0.064268 0.864456 0.696797 O\n0.253962 0.974765 0.906318 O\n0.664641 0.770076 0.002580 O\n0.830807 0.815908 0.176994 O\n0.591652 0.901241 0.213725 O\n0.341180 0.886941 0.157341 O\n0.081900 0.915681 0.272690 O\n0.837260 0.976108 0.447768 O\n0.428151 0.980957 0.381608 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0370971724394162,
"density_atomic": 0.08531340531399548,
"volume": 1031.4908855896272,
"volume_molar": 7.058844665542944,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.1320381500001,
"energy_per_atom": -7.637864069886365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.31603815,
"band_gap": 0.4067,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9964036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.026000Z",
"spacegroup": 1
},
{
"id": "mp-795937",
"created_at": "2022-09-04T14:39:07.170081Z",
"structure_string": "Li8 Mo2 O10\n1.0\n5.134602 0.000000 0.000000\n-1.022516 5.078603 0.000000\n-1.600848 -2.843423 7.099979\nLi Mo O\n8 2 10\ndirect\n0.826676 0.210190 0.297971 Li\n0.173324 0.789810 0.702029 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.412701 0.597713 0.902376 Li\n0.587299 0.402287 0.097624 Li\n0.086248 0.393927 0.609993 Li\n0.913752 0.606073 0.390007 Li\n0.327433 0.213671 0.782715 Mo\n0.672567 0.786329 0.217285 Mo\n0.884455 0.918916 0.844953 O\n0.115545 0.081084 0.155047 O\n0.379075 0.896889 0.335770 O\n0.620925 0.103111 0.664230 O\n0.048206 0.739708 0.042041 O\n0.951794 0.260292 0.957959 O\n0.720337 0.486913 0.751096 O\n0.279663 0.513087 0.248904 O\n0.478140 0.333427 0.427248 O\n0.521860 0.666573 0.572752 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 3.653962950205001,
"density_atomic": 0.10802440452213653,
"volume": 185.14334875043508,
"volume_molar": 5.5747965347644515,
"formula_full": "Li8 Mo2 O10",
"formula_reduced": "Li4MoO5",
"formula_anonymous": "AB4C5",
"energy": -64.95355925,
"energy_per_atom": -3.2476779625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.89955925000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4069219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.029000Z",
"spacegroup": 2
}
]
}