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=-total_magnetization&page=12163",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12161",
"results": [
{
"id": "mp-760484",
"created_at": "2022-09-04T14:39:30.982677Z",
"structure_string": "Tm2 B2 O6\n1.0\n2.103762 -3.264700 0.000000\n2.103762 3.264700 0.000000\n0.000000 0.000000 8.470664\nTm B O\n2 2 6\ndirect\n0.064172 0.064172 0.000000 Tm\n0.064172 0.064172 0.500000 Tm\n0.495842 0.764040 0.250000 B\n0.764040 0.495842 0.750000 B\n0.326197 0.670920 0.101572 O\n0.326197 0.670920 0.398428 O\n0.878354 0.984674 0.250000 O\n0.670920 0.326197 0.601572 O\n0.670920 0.326197 0.898428 O\n0.984674 0.878354 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tm",
"B",
"O"
],
"chemical_system": "B-O-Tm",
"density": 6.500362493841258,
"density_atomic": 0.08594342629379427,
"volume": 116.35561242130827,
"volume_molar": 7.0070987621712275,
"formula_full": "Tm2 B2 O6",
"formula_reduced": "TmBO3",
"formula_anonymous": "ABC3",
"energy": -86.9007493,
"energy_per_atom": -8.69007493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.77874929999999,
"band_gap": 4.254,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.623000Z",
"spacegroup": 40
},
{
"id": "mp-1222444",
"created_at": "2022-09-04T14:39:32.773280Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n2.648610 -4.587527 0.000000\n2.648610 4.587527 0.000000\n0.000000 0.000000 11.448041\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.166667 Li\n0.500000 0.500000 0.333333 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.666667 Al\n0.500000 0.500000 0.833333 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.166667 Si\n0.205695 0.805745 0.577782 O\n0.194255 0.399951 0.244449 O\n0.600049 0.794305 0.911116 O\n0.794305 0.194255 0.577782 O\n0.805745 0.600049 0.244449 O\n0.399951 0.205695 0.911116 O\n0.805745 0.205695 0.088884 O\n0.399951 0.194255 0.422218 O\n0.794305 0.600049 0.755551 O\n0.194255 0.794305 0.088884 O\n0.600049 0.805745 0.422218 O\n0.205695 0.399951 0.755551 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.2563294522110504,
"density_atomic": 0.07548514179579767,
"volume": 278.2004444902439,
"volume_molar": 7.977915410546739,
"formula_full": "Li3 Al3 Si3 O12",
"formula_reduced": "LiAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -159.87398005,
"energy_per_atom": -7.613046669047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.62998005,
"band_gap": 4.796200000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.211000Z",
"spacegroup": 180
},
{
"id": "mp-555562",
"created_at": "2022-09-04T14:39:27.246105Z",
"structure_string": "Li8 I8 O24\n1.0\n9.977056 0.000000 0.000000\n0.000000 9.977056 0.000000\n0.000000 0.000000 6.772338\nLi I O\n8 8 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.250000 Li\n0.500000 0.500000 0.000000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.250000 0.750000 Li\n0.250000 0.750000 0.750000 Li\n0.000000 0.000000 0.500000 Li\n0.715961 0.011407 0.145900 I\n0.215961 0.511407 0.354100 I\n0.284039 0.988593 0.145900 I\n0.784039 0.488593 0.354100 I\n0.011407 0.284039 0.854100 I\n0.511407 0.784039 0.645900 I\n0.488593 0.215961 0.645900 I\n0.988593 0.715961 0.854100 I\n0.192323 0.080147 0.952482 O\n0.919853 0.192323 0.047518 O\n0.120935 0.596016 0.793520 O\n0.620935 0.096016 0.706480 O\n0.971122 0.167809 0.655836 O\n0.692323 0.580147 0.547518 O\n0.471122 0.667809 0.844164 O\n0.832191 0.971122 0.344164 O\n0.528878 0.332191 0.844164 O\n0.379065 0.903984 0.706480 O\n0.028878 0.832191 0.655836 O\n0.080147 0.807677 0.047518 O\n0.403984 0.120935 0.206480 O\n0.596016 0.879065 0.206480 O\n0.419853 0.692323 0.452482 O\n0.167809 0.028878 0.344164 O\n0.096016 0.379065 0.293520 O\n0.332191 0.471122 0.155836 O\n0.879065 0.403984 0.793520 O\n0.807677 0.919853 0.952482 O\n0.667809 0.528878 0.155836 O\n0.307677 0.419853 0.547518 O\n0.580147 0.307677 0.452482 O\n0.903984 0.620935 0.293520 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"I",
"O"
],
"chemical_system": "I-Li-O",
"density": 3.5833879372455195,
"density_atomic": 0.059335765064673515,
"volume": 674.1296746810573,
"volume_molar": 10.149259478555837,
"formula_full": "Li8 I8 O24",
"formula_reduced": "LiIO3",
"formula_anonymous": "ABC3",
"energy": -195.72807277000004,
"energy_per_atom": -4.893201819250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.24007277,
"band_gap": 3.5575,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.438000Z",
"spacegroup": 86
},
{
"id": "mp-1214440",
"created_at": "2022-09-04T14:39:34.485955Z",
"structure_string": "Ba4 Li1 B3 N6\n1.0\n-3.968998 3.968998 3.968998\n3.968998 -3.968998 3.968998\n3.968998 3.968998 -3.968998\nBa Li B N\n4 1 3 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 B\n0.500000 0.000000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.000000 0.328978 0.328978 N\n0.000000 0.671022 0.671022 N\n0.328978 0.000000 0.328978 N\n0.671022 0.000000 0.671022 N\n0.328978 0.328978 0.000000 N\n0.671022 0.671022 0.000000 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Li",
"B",
"N"
],
"chemical_system": "B-Ba-Li-N",
"density": 4.4666531116827874,
"density_atomic": 0.05597903456065217,
"volume": 250.09363076512653,
"volume_molar": 10.757850340336132,
"formula_full": "Ba4 Li1 B3 N6",
"formula_reduced": "Ba4Li(BN2)3",
"formula_anonymous": "AB3C4D6",
"energy": -95.38839039,
"energy_per_atom": -6.813456456428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.22239039,
"band_gap": 2.4764,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.149000Z",
"spacegroup": 229
},
{
"id": "mp-1518670",
"created_at": "2022-09-04T14:39:26.925405Z",
"structure_string": "Sr8 La4 Nb4 O24\n1.0\n8.568170 0.000000 0.000000\n0.000000 8.568170 0.000000\n0.000000 0.000000 8.568170\nSr La Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.750000 0.250000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.250000 0.250000 Nb\n0.250000 0.750000 0.750000 Nb\n0.750000 0.250000 0.750000 Nb\n0.750000 0.750000 0.250000 Nb\n0.211696 0.297901 0.478619 O\n0.211696 0.702099 0.521381 O\n0.788304 0.297901 0.521381 O\n0.788304 0.702099 0.478619 O\n0.297901 0.478619 0.211696 O\n0.702099 0.521381 0.211696 O\n0.297901 0.521381 0.788304 O\n0.702099 0.478619 0.788304 O\n0.478619 0.211696 0.297901 O\n0.521381 0.211696 0.702099 O\n0.521381 0.788304 0.297901 O\n0.478619 0.788304 0.702099 O\n0.288304 0.202099 0.021381 O\n0.288304 0.797901 0.978619 O\n0.711696 0.202099 0.978619 O\n0.711696 0.797901 0.021381 O\n0.202099 0.021381 0.288304 O\n0.797901 0.978619 0.288304 O\n0.202099 0.978619 0.711696 O\n0.797901 0.021381 0.711696 O\n0.021381 0.288304 0.202099 O\n0.978619 0.288304 0.797901 O\n0.978619 0.711696 0.202099 O\n0.021381 0.711696 0.797901 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"La",
"Nb",
"O"
],
"chemical_system": "La-Nb-O-Sr",
"density": 5.3119564673333795,
"density_atomic": 0.06359101650453766,
"volume": 629.0196665930906,
"volume_molar": 9.470112432579654,
"formula_full": "Sr8 La4 Nb4 O24",
"formula_reduced": "Sr2LaNbO6",
"formula_anonymous": "ABC2D6",
"energy": -327.10750104,
"energy_per_atom": -8.177687526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.61950104,
"band_gap": 3.0938,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.016000Z",
"spacegroup": 201
},
{
"id": "mp-1035532",
"created_at": "2022-09-04T14:39:27.093040Z",
"structure_string": "Li1 La1 Mg14 O16\n1.0\n8.706538 0.000000 0.000000\n0.000000 8.706538 -0.000000\n0.000000 0.000000 4.376751\nLi La Mg O\n1 1 14 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 La\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.240572 0.500000 Mg\n0.000000 0.759428 0.500000 Mg\n0.500000 0.230218 0.500000 Mg\n0.500000 0.769782 0.500000 Mg\n0.240572 0.000000 0.500000 Mg\n0.230218 0.500000 0.500000 Mg\n0.759428 -0.000000 0.500000 Mg\n0.769782 0.500000 0.500000 Mg\n0.235414 0.235414 0.000000 Mg\n0.235414 0.764586 -0.000000 Mg\n0.764586 0.235414 0.000000 Mg\n0.764586 0.764586 -0.000000 Mg\n0.254917 0.000000 -0.000000 O\n0.231464 0.500000 0.000000 O\n0.745083 -0.000000 0.000000 O\n0.768536 0.500000 0.000000 O\n0.251669 0.251669 0.500000 O\n0.251669 0.748331 0.500000 O\n0.748331 0.251669 0.500000 O\n0.748331 0.748331 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254917 -0.000000 O\n0.000000 0.745083 0.000000 O\n0.500000 0.231464 0.000000 O\n0.500000 0.768536 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"La",
"Mg",
"O"
],
"chemical_system": "La-Li-Mg-O",
"density": 3.714263496871077,
"density_atomic": 0.096451089770905,
"volume": 331.774374722026,
"volume_molar": 6.243724953553207,
"formula_full": "Li1 La1 Mg14 O16",
"formula_reduced": "LiLaMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -203.45229201,
"energy_per_atom": -6.3578841253125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.46029201,
"band_gap": 5.808,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.899000Z",
"spacegroup": 123
},
{
"id": "mp-1192550",
"created_at": "2022-09-04T14:39:26.967747Z",
"structure_string": "Rb4 Ba4 P4 S16\n1.0\n6.832527 0.000000 0.000000\n0.000000 10.214272 0.000000\n0.000000 0.000000 11.727656\nRb Ba P S\n4 4 4 16\ndirect\n0.250000 0.845798 0.915712 Rb\n0.250000 0.654202 0.415712 Rb\n0.750000 0.154202 0.084288 Rb\n0.750000 0.345798 0.584288 Rb\n0.250000 0.394441 0.851034 Ba\n0.250000 0.105559 0.351034 Ba\n0.750000 0.605559 0.148966 Ba\n0.750000 0.894441 0.648966 Ba\n0.250000 0.107364 0.684072 P\n0.250000 0.392636 0.184072 P\n0.750000 0.892636 0.315928 P\n0.750000 0.607364 0.815928 P\n0.494464 0.115392 0.784126 S\n0.005536 0.384608 0.284126 S\n0.994464 0.884608 0.215874 S\n0.505536 0.615392 0.715874 S\n0.505536 0.884608 0.215874 S\n0.994464 0.615392 0.715874 S\n0.005536 0.115392 0.784126 S\n0.494464 0.384608 0.284126 S\n0.250000 0.271405 0.581514 S\n0.250000 0.228595 0.081514 S\n0.750000 0.728595 0.418486 S\n0.750000 0.771405 0.918486 S\n0.250000 0.936295 0.590230 S\n0.250000 0.563705 0.090230 S\n0.750000 0.063705 0.409770 S\n0.750000 0.436295 0.909770 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Ba",
"P",
"S"
],
"chemical_system": "Ba-P-Rb-S",
"density": 3.1003086263812087,
"density_atomic": 0.03421039097012178,
"volume": 818.4647765193408,
"volume_molar": 17.603250326076477,
"formula_full": "Rb4 Ba4 P4 S16",
"formula_reduced": "RbBaPS4",
"formula_anonymous": "ABCD4",
"energy": -140.8707199,
"energy_per_atom": -5.0310971392857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.8227199,
"band_gap": 2.3055,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.691000Z",
"spacegroup": 62
},
{
"id": "mp-720849",
"created_at": "2022-09-04T14:39:35.035040Z",
"structure_string": "Na8 H24 Pt4 C16 N16 O12\n1.0\n7.371481 0.000000 0.000000\n0.803910 9.076896 0.000000\n0.730333 0.183287 15.487910\nNa H Pt C N O\n8 24 4 16 16 12\ndirect\n0.457009 0.755011 0.754827 Na\n0.542991 0.244989 0.245173 Na\n0.760627 0.433454 0.807758 Na\n0.239373 0.566546 0.192242 Na\n0.693049 0.072062 0.688372 Na\n0.306951 0.927938 0.311628 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.536109 0.636527 0.931075 H\n0.463891 0.363473 0.068925 H\n0.416175 0.523163 0.898062 H\n0.583825 0.476837 0.101938 H\n0.070507 0.599902 0.815665 H\n0.929493 0.400098 0.184335 H\n0.915758 0.709553 0.852828 H\n0.084242 0.290447 0.147172 H\n0.568541 0.650069 0.272867 H\n0.431459 0.349931 0.727133 H\n0.556844 0.736208 0.188960 H\n0.443156 0.263792 0.811040 H\n0.983988 0.762609 0.312556 H\n0.016012 0.237391 0.687444 H\n0.985633 0.842118 0.225160 H\n0.014367 0.157882 0.774840 H\n0.514177 0.864143 0.577130 H\n0.485823 0.135857 0.422870 H\n0.373925 0.985142 0.614193 H\n0.626075 0.014858 0.385807 H\n0.906353 0.793905 0.649489 H\n0.093647 0.206095 0.350511 H\n0.035917 0.896386 0.688200 H\n0.964083 0.103614 0.311800 H\n0.246284 0.012214 0.987174 Pt\n0.753716 0.987786 0.012826 Pt\n0.247900 0.487071 0.516850 Pt\n0.752100 0.512929 0.483150 Pt\n0.272934 0.220693 0.952795 C\n0.727066 0.779307 0.047205 C\n0.218608 0.805581 0.024623 C\n0.781392 0.194419 0.975377 C\n0.198443 0.963831 0.865899 C\n0.801557 0.036169 0.134101 C\n0.296495 0.058873 0.107963 C\n0.703505 0.941127 0.892037 C\n0.235761 0.542545 0.640413 C\n0.764239 0.457455 0.359587 C\n0.267304 0.431884 0.393513 C\n0.732696 0.568116 0.606487 C\n0.230633 0.277958 0.551846 C\n0.769367 0.722042 0.448154 C\n0.260812 0.695758 0.480369 C\n0.739188 0.304242 0.519631 C\n0.288853 0.344660 0.934100 N\n0.711147 0.655340 0.065900 N\n0.200092 0.685124 0.049077 N\n0.799908 0.314876 0.950923 N\n0.171603 0.935758 0.794079 N\n0.828397 0.064242 0.205921 N\n0.328005 0.086366 0.179184 N\n0.671995 0.913634 0.820816 N\n0.232952 0.572642 0.713928 N\n0.767048 0.427358 0.286072 N\n0.284172 0.399196 0.320437 N\n0.715828 0.600804 0.679563 N\n0.217366 0.154860 0.573182 N\n0.782634 0.845140 0.426818 N\n0.264145 0.818390 0.456422 N\n0.735855 0.181610 0.543578 N\n0.505138 0.592058 0.877564 O\n0.494862 0.407942 0.122436 O\n0.966472 0.607441 0.858430 O\n0.033528 0.392559 0.141570 O\n0.485718 0.720156 0.242745 O\n0.514282 0.279844 0.757255 O\n0.060949 0.772571 0.260456 O\n0.939051 0.227429 0.739544 O\n0.476778 0.914605 0.630617 O\n0.523222 0.085395 0.369383 O\n0.947917 0.892348 0.642457 O\n0.052083 0.107652 0.357543 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-Pt",
"density": 2.5585377259539617,
"density_atomic": 0.07719782432618136,
"volume": 1036.298635334316,
"volume_molar": 7.800920314223951,
"formula_full": "Na8 H24 Pt4 C16 N16 O12",
"formula_reduced": "Na2H6PtC4N4O3",
"formula_anonymous": "AB2C3D4E4F6",
"energy": -513.4671527200001,
"energy_per_atom": -6.4183394090000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.44715272,
"band_gap": 2.4515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.318000Z",
"spacegroup": 2
},
{
"id": "mp-1194410",
"created_at": "2022-09-04T14:39:26.964596Z",
"structure_string": "Ba4 Gd8 Se16\n1.0\n4.276737 0.000000 0.000000\n0.000000 12.933081 0.000000\n0.000000 0.000000 15.345729\nBa Gd Se\n4 8 16\ndirect\n0.250000 0.756272 0.337046 Ba\n0.250000 0.256272 0.162954 Ba\n0.750000 0.243728 0.662954 Ba\n0.750000 0.743728 0.837046 Ba\n0.250000 0.432833 0.389913 Gd\n0.250000 0.932833 0.110087 Gd\n0.750000 0.567167 0.610087 Gd\n0.750000 0.067167 0.889913 Gd\n0.250000 0.419762 0.900119 Gd\n0.250000 0.919762 0.599881 Gd\n0.750000 0.580238 0.099881 Gd\n0.750000 0.080238 0.400119 Gd\n0.250000 0.206900 0.831123 Se\n0.250000 0.706900 0.668877 Se\n0.750000 0.793100 0.168877 Se\n0.750000 0.293100 0.331123 Se\n0.250000 0.127097 0.524927 Se\n0.250000 0.627097 0.975073 Se\n0.750000 0.872903 0.475073 Se\n0.750000 0.372903 0.024927 Se\n0.250000 0.524034 0.216072 Se\n0.250000 0.024034 0.283928 Se\n0.750000 0.475966 0.783928 Se\n0.750000 0.975966 0.716072 Se\n0.250000 0.417978 0.577509 Se\n0.250000 0.917978 0.922491 Se\n0.750000 0.582022 0.422491 Se\n0.750000 0.082022 0.077509 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Gd",
"Se"
],
"chemical_system": "Ba-Gd-Se",
"density": 6.007307937513179,
"density_atomic": 0.032987998442827585,
"volume": 848.7935407335361,
"volume_molar": 18.255550637414814,
"formula_full": "Ba4 Gd8 Se16",
"formula_reduced": "Ba(GdSe2)2",
"formula_anonymous": "AB2C4",
"energy": -239.33702956,
"energy_per_atom": -8.547751055714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.78502956,
"band_gap": 1.2254999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.901000Z",
"spacegroup": 62
},
{
"id": "mp-18994",
"created_at": "2022-09-04T14:39:33.512664Z",
"structure_string": "Cs4 Mn4 O16\n1.0\n6.003016 0.000000 0.000000\n0.000000 8.162780 0.000000\n0.000000 0.000000 10.228163\nCs Mn O\n4 4 16\ndirect\n0.250000 0.846179 0.810675 Cs\n0.750000 0.153821 0.189325 Cs\n0.750000 0.346179 0.689325 Cs\n0.250000 0.653821 0.310675 Cs\n0.250000 0.294579 0.949140 Mn\n0.750000 0.705421 0.050860 Mn\n0.750000 0.794579 0.550860 Mn\n0.250000 0.205421 0.449140 Mn\n0.529927 0.815495 0.078926 O\n0.029927 0.184505 0.921074 O\n0.470073 0.315495 0.421074 O\n0.970073 0.684505 0.578926 O\n0.470073 0.184505 0.921074 O\n0.970073 0.815495 0.078926 O\n0.529927 0.684505 0.578926 O\n0.029927 0.315495 0.421074 O\n0.250000 0.048332 0.352913 O\n0.750000 0.951668 0.647087 O\n0.750000 0.548332 0.147087 O\n0.250000 0.451668 0.852913 O\n0.250000 0.147743 0.600345 O\n0.750000 0.852257 0.399655 O\n0.750000 0.647743 0.899655 O\n0.250000 0.352257 0.100345 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"O"
],
"chemical_system": "Cs-Mn-O",
"density": 3.3375705753455587,
"density_atomic": 0.04788571854757761,
"volume": 501.19327281586936,
"volume_molar": 12.576068486926028,
"formula_full": "Cs4 Mn4 O16",
"formula_reduced": "CsMnO4",
"formula_anonymous": "ABC4",
"energy": -155.19863163000002,
"energy_per_atom": -6.466609651250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.53463163,
"band_gap": 1.8635,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.840000Z",
"spacegroup": 62
},
{
"id": "mp-1518812",
"created_at": "2022-09-04T14:39:33.503902Z",
"structure_string": "Na4 Sr4 Nd4 W4 O24\n1.0\n8.403879 0.000000 0.000000\n0.000000 8.392124 0.000000\n0.000000 0.000000 8.436331\nNa Sr Nd W O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Na\n0.500000 0.500000 0.500000 Na\n-0.000000 0.500000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.750000 Nd\n0.250000 0.750000 0.250000 Nd\n0.750000 0.250000 0.250000 Nd\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.023711 0.200616 0.272092 O\n0.976289 0.799384 0.272092 O\n0.976289 0.200616 0.727908 O\n0.023711 0.799384 0.727908 O\n0.296140 0.024921 0.215619 O\n0.296140 0.975079 0.784381 O\n0.703860 0.975079 0.215619 O\n0.703860 0.024921 0.784381 O\n0.221498 0.290641 0.022135 O\n0.778502 0.290641 0.977865 O\n0.221498 0.709359 0.977865 O\n0.778502 0.709359 0.022135 O\n0.476289 0.299384 0.227908 O\n0.523711 0.700616 0.227908 O\n0.523711 0.299384 0.772092 O\n0.476289 0.700616 0.772092 O\n0.203860 0.475079 0.284381 O\n0.203860 0.524921 0.715619 O\n0.796140 0.524921 0.284381 O\n0.796140 0.475079 0.715619 O\n0.278502 0.209359 0.477865 O\n0.721498 0.209359 0.522135 O\n0.278502 0.790641 0.522135 O\n0.721498 0.790641 0.477865 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Nd",
"W",
"O"
],
"chemical_system": "Na-Nd-O-Sr-W",
"density": 5.969038356449484,
"density_atomic": 0.06722869751392632,
"volume": 594.984009495559,
"volume_molar": 8.957693637828582,
"formula_full": "Na4 Sr4 Nd4 W4 O24",
"formula_reduced": "NaSrNdWO6",
"formula_anonymous": "ABCDE6",
"energy": -316.07108829000003,
"energy_per_atom": -7.901777207250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.83108829,
"band_gap": 3.0272,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.270000Z",
"spacegroup": 48
},
{
"id": "mp-1095454",
"created_at": "2022-09-04T14:39:27.172387Z",
"structure_string": "Ho2 V2 O8\n1.0\n-2.540678 2.540678 5.603769\n2.540678 -2.540678 5.603769\n2.540678 2.540678 -5.603769\nHo V O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.750000 0.250000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.519039 0.424702 0.605502 O\n0.819200 0.913537 0.394498 O\n0.230961 0.825298 0.894498 O\n0.930800 0.336463 0.105502 O\n0.174702 0.069200 0.405663 O\n0.663537 0.769039 0.594337 O\n0.575298 0.180800 0.094337 O\n0.086463 0.480961 0.905663 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"V",
"O"
],
"chemical_system": "Ho-O-V",
"density": 6.423845263461512,
"density_atomic": 0.08293574998739052,
"volume": 144.69031752681406,
"volume_molar": 7.26121215629641,
"formula_full": "Ho2 V2 O8",
"formula_reduced": "HoVO4",
"formula_anonymous": "ABC4",
"energy": -105.01761933999998,
"energy_per_atom": -8.751468278333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.12161934,
"band_gap": 2.7484,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.230000Z",
"spacegroup": 88
}
]
}