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=1757",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=1755",
"results": [
{
"id": "mp-1147637",
"created_at": "2022-09-04T14:45:26.296819Z",
"structure_string": "La4 Cu4 O10\n1.0\n6.660763 0.000000 0.000000\n0.000000 6.660763 0.000000\n0.000000 0.000000 5.595043\nLa Cu O\n4 4 10\ndirect\n0.733858 0.110840 0.500000 La\n0.889160 0.733858 0.000000 La\n0.266142 0.889160 0.500000 La\n0.110840 0.266142 0.000000 La\n0.589576 0.312891 0.000000 Cu\n0.312891 0.410424 0.500000 Cu\n0.410424 0.687109 0.000000 Cu\n0.687109 0.589576 0.500000 Cu\n0.593242 0.787824 0.258888 O\n0.787824 0.406758 0.758888 O\n0.406758 0.212176 0.741112 O\n0.406758 0.212176 0.258888 O\n0.000000 0.000000 0.750000 O\n0.212176 0.593242 0.758888 O\n0.212176 0.593242 0.241112 O\n0.593242 0.787824 0.741112 O\n0.000000 0.000000 0.250000 O\n0.787824 0.406758 0.241112 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Cu",
"O"
],
"chemical_system": "Cu-La-O",
"density": 6.487536776008038,
"density_atomic": 0.07251387512621373,
"volume": 248.22835586527648,
"volume_molar": 8.30481166468926,
"formula_full": "La4 Cu4 O10",
"formula_reduced": "La2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -131.30019379,
"energy_per_atom": -7.294455210555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.43019379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.777000Z",
"spacegroup": 84
},
{
"id": "mp-639733",
"created_at": "2022-09-04T14:45:26.309664Z",
"structure_string": "Si24 O48\n1.0\n8.999047 0.000000 0.000000\n0.000000 9.270464 0.000000\n0.000000 0.000000 16.228832\nSi O\n24 48\ndirect\n0.154677 0.859556 0.390114 Si\n0.845323 0.140444 0.890114 Si\n0.345323 0.859556 0.890114 Si\n0.654677 0.140444 0.390114 Si\n0.044142 0.645256 0.072656 Si\n0.955858 0.354744 0.572656 Si\n0.455858 0.645256 0.572656 Si\n0.544142 0.354744 0.072656 Si\n0.197661 0.417364 0.340929 Si\n0.802339 0.582636 0.840929 Si\n0.302339 0.417364 0.840929 Si\n0.697661 0.582636 0.340929 Si\n0.985844 0.332404 0.761938 Si\n0.014156 0.667596 0.261938 Si\n0.514156 0.332404 0.261938 Si\n0.485844 0.667596 0.761938 Si\n0.151429 0.597408 0.501418 Si\n0.848571 0.402592 0.001418 Si\n0.348571 0.597408 0.001418 Si\n0.651429 0.402592 0.501418 Si\n0.006956 0.169278 0.415073 Si\n0.993044 0.830722 0.915073 Si\n0.493044 0.169278 0.915073 Si\n0.506956 0.830722 0.415073 Si\n0.335394 0.856579 0.387573 O\n0.664606 0.143421 0.887573 O\n0.164606 0.856579 0.887573 O\n0.835394 0.143421 0.387573 O\n0.091358 0.745984 0.459089 O\n0.908642 0.254016 0.959089 O\n0.408642 0.745984 0.959089 O\n0.591358 0.254016 0.459089 O\n0.089377 0.813429 0.299938 O\n0.910623 0.186571 0.799938 O\n0.410623 0.813429 0.799938 O\n0.589377 0.186571 0.299938 O\n0.098537 0.019464 0.413669 O\n0.901463 0.980536 0.913669 O\n0.401463 0.019464 0.913669 O\n0.598537 0.980536 0.413669 O\n0.144398 0.360860 0.806603 O\n0.855602 0.639140 0.306603 O\n0.355602 0.360860 0.306603 O\n0.644398 0.639140 0.806603 O\n0.874265 0.468908 0.775824 O\n0.125735 0.531092 0.275824 O\n0.625735 0.468908 0.275824 O\n0.374265 0.531092 0.775824 O\n0.012205 0.309869 0.663884 O\n0.987795 0.690131 0.163884 O\n0.487795 0.309869 0.163884 O\n0.512205 0.690131 0.663884 O\n0.984588 0.766791 0.008435 O\n0.015412 0.233209 0.508435 O\n0.515412 0.766791 0.508435 O\n0.484588 0.233209 0.008435 O\n0.224685 0.637708 0.070789 O\n0.775315 0.362292 0.570789 O\n0.275315 0.637708 0.570789 O\n0.724685 0.362292 0.070789 O\n0.983508 0.485753 0.046887 O\n0.016492 0.514247 0.546887 O\n0.516492 0.485753 0.546887 O\n0.483508 0.514247 0.046887 O\n0.083485 0.282562 0.351287 O\n0.916515 0.717438 0.851287 O\n0.416515 0.282562 0.851287 O\n0.583485 0.717438 0.351287 O\n0.225684 0.495435 0.429993 O\n0.774316 0.504565 0.929993 O\n0.274316 0.495435 0.929993 O\n0.725684 0.504565 0.429993 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7686263405666678,
"density_atomic": 0.05317986618010146,
"volume": 1353.8958476533464,
"volume_molar": 11.324099123538845,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -601.68209116,
"energy_per_atom": -8.356695710555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.70609116,
"band_gap": 5.6305,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.227000Z",
"spacegroup": 29
},
{
"id": "mp-1228429",
"created_at": "2022-09-04T14:45:30.084970Z",
"structure_string": "Ba2 Fe4 As1 P3\n1.0\n2.729195 -6.245555 0.000000\n2.729195 6.245555 0.000000\n0.000000 0.000000 5.464036\nBa Fe As P\n2 4 1 3\ndirect\n0.497166 0.502834 0.500000 Ba\n0.997619 0.002381 0.000000 Ba\n0.504757 0.002230 0.246232 Fe\n0.997770 0.495243 0.753768 Fe\n0.997770 0.495243 0.246232 Fe\n0.504757 0.002230 0.753768 Fe\n0.151294 0.848706 0.500000 As\n0.662737 0.337263 0.000000 P\n0.336491 0.663509 0.000000 P\n0.835540 0.164460 0.500000 P\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"As",
"P"
],
"chemical_system": "As-Ba-Fe-P",
"density": 5.935999906617505,
"density_atomic": 0.05368473925576539,
"volume": 186.27267522634125,
"volume_molar": 11.21760269954792,
"formula_full": "Ba2 Fe4 As1 P3",
"formula_reduced": "Ba2Fe4AsP3",
"formula_anonymous": "AB2C3D4",
"energy": -66.02368505,
"energy_per_atom": -6.602368504999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.02368505,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.165000Z",
"spacegroup": 38
},
{
"id": "mp-1235068",
"created_at": "2022-09-04T14:45:36.783274Z",
"structure_string": "Ba3 Li1 As2 O8\n1.0\n5.590509 -0.162291 5.502704\n2.192254 4.892882 5.510379\n-0.282540 -0.162291 7.839241\nBa Li As O\n3 1 2 8\ndirect\n0.801094 0.791997 0.789789 Ba\n0.210211 0.208003 0.198906 Ba\n0.918991 0.000000 0.081009 Ba\n0.384308 0.000000 0.615692 Li\n0.581122 0.581684 0.578421 As\n0.421579 0.418316 0.418878 As\n0.694360 0.680520 0.621193 O\n0.378807 0.319480 0.305640 O\n0.736744 0.702334 0.238516 O\n0.682223 0.236098 0.776124 O\n0.246578 0.801599 0.687210 O\n0.223876 0.763902 0.317777 O\n0.312790 0.198401 0.753422 O\n0.761484 0.297666 0.263256 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Li",
"As",
"O"
],
"chemical_system": "As-Ba-Li-O",
"density": 5.071818977285412,
"density_atomic": 0.06137043798902738,
"volume": 228.1228627128766,
"volume_molar": 9.812771355936418,
"formula_full": "Ba3 Li1 As2 O8",
"formula_reduced": "Ba3Li(AsO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -90.64843857,
"energy_per_atom": -6.474888469285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.15243857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9030737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.396000Z",
"spacegroup": 5
},
{
"id": "mp-27703",
"created_at": "2022-09-04T14:45:20.436323Z",
"structure_string": "In2 Br2 O2\n1.0\n3.688204 0.000000 0.000000\n0.000000 4.125503 0.000000\n0.000000 0.000000 9.009691\nIn Br O\n2 2 2\ndirect\n0.500000 0.500000 0.888300 In\n0.000000 0.000000 0.111700 In\n0.000000 0.500000 0.668210 Br\n0.500000 0.000000 0.331790 Br\n0.000000 0.500000 0.036356 O\n0.500000 0.000000 0.963644 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"In",
"Br",
"O"
],
"chemical_system": "Br-In-O",
"density": 5.104885409975443,
"density_atomic": 0.04376727543547973,
"volume": 137.08872531590416,
"volume_molar": 13.759460007689173,
"formula_full": "In2 Br2 O2",
"formula_reduced": "InBrO",
"formula_anonymous": "ABC",
"energy": -28.67737982,
"energy_per_atom": -4.779563303333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.23537982,
"band_gap": 2.1878,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.636000Z",
"spacegroup": 59
},
{
"id": "mp-28733",
"created_at": "2022-09-04T14:45:25.692363Z",
"structure_string": "Sc30 C40\n1.0\n7.519210 0.000000 0.000000\n0.000000 7.519210 0.000000\n0.000000 0.000000 15.081785\nSc C\n30 40\ndirect\n0.787410 0.600440 0.643414 Sc\n0.212590 0.399560 0.643414 Sc\n0.100440 0.287410 0.856586 Sc\n0.600440 0.212590 0.643414 Sc\n0.399560 0.787410 0.643414 Sc\n0.712590 0.100440 0.856586 Sc\n0.287410 0.899560 0.856586 Sc\n0.899560 0.712590 0.856586 Sc\n0.212590 0.399560 0.356586 Sc\n0.787410 0.600440 0.356586 Sc\n0.899560 0.712590 0.143414 Sc\n0.399560 0.787410 0.356586 Sc\n0.600440 0.212590 0.356586 Sc\n0.287410 0.899560 0.143414 Sc\n0.712590 0.100440 0.143414 Sc\n0.100440 0.287410 0.143414 Sc\n0.301377 0.096808 0.500000 Sc\n0.698623 0.903192 0.500000 Sc\n0.596808 0.801377 0.000000 Sc\n0.096808 0.698623 0.500000 Sc\n0.903192 0.301377 0.500000 Sc\n0.198623 0.596808 0.000000 Sc\n0.801377 0.403192 0.000000 Sc\n0.403192 0.198623 0.000000 Sc\n0.500000 0.500000 0.812321 Sc\n0.000000 0.000000 0.687679 Sc\n0.500000 0.500000 0.187679 Sc\n0.000000 0.000000 0.312321 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.350020 0.149980 0.750000 C\n0.850020 0.350020 0.750000 C\n0.149980 0.649980 0.750000 C\n0.649980 0.850020 0.750000 C\n0.649980 0.850020 0.250000 C\n0.149980 0.649980 0.250000 C\n0.850020 0.350020 0.250000 C\n0.350020 0.149980 0.250000 C\n0.692625 0.902623 0.667456 C\n0.307375 0.097377 0.667456 C\n0.402623 0.192625 0.832544 C\n0.902623 0.307375 0.667456 C\n0.097377 0.692625 0.667456 C\n0.807375 0.402623 0.832544 C\n0.192625 0.597377 0.832544 C\n0.597377 0.807375 0.832544 C\n0.307375 0.097377 0.332544 C\n0.692625 0.902623 0.332544 C\n0.597377 0.807375 0.167456 C\n0.097377 0.692625 0.332544 C\n0.902623 0.307375 0.332544 C\n0.192625 0.597377 0.167456 C\n0.807375 0.402623 0.167456 C\n0.402623 0.192625 0.167456 C\n0.393274 0.803313 0.500000 C\n0.606726 0.196687 0.500000 C\n0.303313 0.893274 0.000000 C\n0.803313 0.606726 0.500000 C\n0.196687 0.393274 0.500000 C\n0.106726 0.303313 0.000000 C\n0.000000 0.000000 0.542835 C\n0.500000 0.500000 0.957165 C\n0.000000 0.000000 0.457165 C\n0.500000 0.500000 0.042835 C\n0.000000 0.000000 0.156694 C\n0.500000 0.500000 0.343306 C\n0.000000 0.000000 0.843306 C\n0.500000 0.500000 0.656694 C\n0.696687 0.106726 0.000000 C\n0.893274 0.696687 0.000000 C\n",
"nsites": 70,
"nelements": 2,
"elements": [
"Sc",
"C"
],
"chemical_system": "C-Sc",
"density": 3.5619731885787798,
"density_atomic": 0.08209200563857205,
"volume": 852.701788139886,
"volume_molar": 7.335843134974418,
"formula_full": "Sc30 C40",
"formula_reduced": "Sc3C4",
"formula_anonymous": "A3B4",
"energy": -587.66162565,
"energy_per_atom": -8.395166080714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.66162565,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1573038,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.067000Z",
"spacegroup": 128
},
{
"id": "mp-1207586",
"created_at": "2022-09-04T14:45:37.625946Z",
"structure_string": "Yb3 Mg4 H14\n1.0\n-3.230881 -5.596051 0.000000\n-3.230881 5.596051 0.000000\n0.000000 0.000000 -6.709495\nYb Mg H\n3 4 14\ndirect\n0.401690 0.401690 0.000000 Yb\n0.000000 0.598310 0.000000 Yb\n0.598310 0.000000 0.000000 Yb\n0.000000 0.000000 0.694124 Mg\n0.000000 0.000000 0.305876 Mg\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n0.775858 0.775858 0.000000 H\n0.000000 0.224142 0.000000 H\n0.224142 0.000000 0.000000 H\n0.666667 0.333333 0.000000 H\n0.333333 0.666667 0.000000 H\n0.387376 0.387376 0.670573 H\n0.000000 0.612624 0.670573 H\n0.387376 0.387376 0.329427 H\n0.000000 0.612624 0.329427 H\n0.612624 0.000000 0.670573 H\n0.612624 0.000000 0.329427 H\n0.769818 0.769818 0.500000 H\n0.000000 0.230182 0.500000 H\n0.230182 0.000000 0.500000 H\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Yb",
"Mg",
"H"
],
"chemical_system": "H-Mg-Yb",
"density": 4.314973075878665,
"density_atomic": 0.08655593245290577,
"volume": 242.61768552289462,
"volume_molar": 6.957513586115645,
"formula_full": "Yb3 Mg4 H14",
"formula_reduced": "Yb3(Mg2H7)2",
"formula_anonymous": "A3B4C14",
"energy": -62.1416902,
"energy_per_atom": -2.9591281047619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.63569019999999,
"band_gap": 0.7793999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.688000Z",
"spacegroup": 189
},
{
"id": "mp-1236984",
"created_at": "2022-09-04T14:45:37.685173Z",
"structure_string": "Na2 Mg4 S6 O24\n1.0\n4.305988 7.556873 0.000000\n-4.305988 7.556873 0.000000\n0.000000 5.043517 7.539892\nNa Mg S O\n2 4 6 24\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.654808 0.145487 0.552801 Mg\n0.345192 0.854513 0.447199 Mg\n0.854513 0.345192 0.947199 Mg\n0.145487 0.654808 0.052801 Mg\n0.948110 0.051890 0.750000 S\n0.051890 0.948110 0.250000 S\n0.537152 0.752813 0.750968 S\n0.462848 0.247187 0.249032 S\n0.247187 0.462848 0.749032 S\n0.752813 0.537152 0.250968 S\n0.411406 0.283640 0.735416 O\n0.588594 0.716360 0.264584 O\n0.716360 0.588594 0.764584 O\n0.283640 0.411406 0.235416 O\n0.767762 0.076833 0.743662 O\n0.232238 0.923167 0.256338 O\n0.923167 0.232238 0.756338 O\n0.076833 0.767762 0.243662 O\n0.565436 0.918165 0.731359 O\n0.434564 0.081835 0.268641 O\n0.081835 0.434564 0.768641 O\n0.918165 0.565436 0.231359 O\n0.503884 0.782059 0.593711 O\n0.496116 0.217941 0.406289 O\n0.217941 0.496116 0.906289 O\n0.782059 0.503884 0.093711 O\n0.276831 0.619629 0.585990 O\n0.723169 0.380371 0.414010 O\n0.380371 0.723169 0.914010 O\n0.619629 0.276831 0.085990 O\n0.102999 0.018829 0.587989 O\n0.897001 0.981171 0.412011 O\n0.981171 0.897001 0.912011 O\n0.018829 0.102999 0.087989 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Mg",
"S",
"O"
],
"chemical_system": "Mg-Na-O-S",
"density": 2.4350909568759747,
"density_atomic": 0.07336559451518437,
"volume": 490.6932225915396,
"volume_molar": 8.208399045622953,
"formula_full": "Na2 Mg4 S6 O24",
"formula_reduced": "NaMg2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -233.2856252,
"energy_per_atom": -6.480156255555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.7976252,
"band_gap": 0.0053,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.0013314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.353000Z",
"spacegroup": 15
},
{
"id": "mp-1208643",
"created_at": "2022-09-04T14:45:38.286188Z",
"structure_string": "Sr4 Hf4 S12\n1.0\n6.783809 0.000000 0.000000\n0.000000 7.114071 0.000000\n0.000000 0.000000 9.778173\nSr Hf S\n4 4 12\ndirect\n0.022554 0.426397 0.250000 Sr\n0.977446 0.573603 0.750000 Sr\n0.522554 0.073603 0.750000 Sr\n0.477446 0.926397 0.250000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.500000 0.500000 0.500000 Hf\n0.302185 0.201288 0.048047 S\n0.697815 0.798712 0.951952 S\n0.802185 0.298712 0.951952 S\n0.697815 0.798712 0.548048 S\n0.197815 0.701288 0.048047 S\n0.302185 0.201288 0.451952 S\n0.197815 0.701288 0.451952 S\n0.802185 0.298712 0.548048 S\n0.593379 0.520073 0.250000 S\n0.406621 0.479927 0.750000 S\n0.093379 0.979927 0.750000 S\n0.906621 0.020073 0.250000 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"S"
],
"chemical_system": "Hf-S-Sr",
"density": 5.099573934688265,
"density_atomic": 0.04238190483340365,
"volume": 471.8995070801262,
"volume_molar": 14.209226281055685,
"formula_full": "Sr4 Hf4 S12",
"formula_reduced": "SrHfS3",
"formula_anonymous": "ABC3",
"energy": -138.48310677,
"energy_per_atom": -6.9241553385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.44710677,
"band_gap": 1.4955999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.418000Z",
"spacegroup": 62
},
{
"id": "mp-1191474",
"created_at": "2022-09-04T14:45:30.278347Z",
"structure_string": "Ca12 Si12\n1.0\n3.828906 0.000000 0.000000\n0.000000 10.979986 0.000000\n0.000000 0.000000 14.725566\nCa Si\n12 12\ndirect\n0.250000 0.643201 0.849509 Ca\n0.250000 0.856799 0.349509 Ca\n0.750000 0.356799 0.150491 Ca\n0.750000 0.143201 0.650491 Ca\n0.250000 0.335624 0.822256 Ca\n0.250000 0.164376 0.322256 Ca\n0.750000 0.664376 0.177744 Ca\n0.750000 0.835624 0.677744 Ca\n0.250000 0.017709 0.889402 Ca\n0.250000 0.482291 0.389402 Ca\n0.750000 0.982291 0.110598 Ca\n0.750000 0.517709 0.610598 Ca\n0.250000 0.317246 0.557501 Si\n0.250000 0.182754 0.057501 Si\n0.750000 0.682754 0.442499 Si\n0.750000 0.817246 0.942499 Si\n0.250000 0.736206 0.534087 Si\n0.250000 0.763794 0.034087 Si\n0.750000 0.263794 0.465913 Si\n0.750000 0.236206 0.965913 Si\n0.250000 0.967679 0.542589 Si\n0.250000 0.532321 0.042589 Si\n0.750000 0.032321 0.457411 Si\n0.750000 0.467679 0.957411 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ca",
"Si"
],
"chemical_system": "Ca-Si",
"density": 2.1939854250939517,
"density_atomic": 0.0387670499897164,
"volume": 619.0824425992279,
"volume_molar": 15.53417338073821,
"formula_full": "Ca12 Si12",
"formula_reduced": "CaSi",
"formula_anonymous": "AB",
"energy": -95.09681697,
"energy_per_atom": -3.9623673737500003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.94881697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0983615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.961000Z",
"spacegroup": 62
},
{
"id": "mp-1026420",
"created_at": "2022-09-04T14:45:36.547593Z",
"structure_string": "Mg14 Ga1 Sb1\n1.0\n6.358522 -0.000000 -0.000000\n-3.179261 5.506641 0.000000\n-0.000000 -0.000000 10.265385\nMg Ga Sb\n14 1 1\ndirect\n0.166778 0.833389 0.125000 Mg\n0.165496 0.832747 0.625000 Mg\n0.666611 0.333222 0.125000 Mg\n0.667253 0.334504 0.625000 Mg\n0.666611 0.833389 0.125000 Mg\n0.667253 0.832747 0.625000 Mg\n0.334419 0.165581 0.372007 Mg\n0.334419 0.165581 0.877993 Mg\n0.334419 0.668838 0.372007 Mg\n0.334419 0.668838 0.877993 Mg\n0.831162 0.165581 0.372007 Mg\n0.831162 0.165581 0.877993 Mg\n0.833333 0.666667 0.375490 Mg\n0.833333 0.666667 0.874510 Mg\n0.166667 0.333333 0.125000 Ga\n0.166667 0.333333 0.625000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"Sb"
],
"chemical_system": "Ga-Mg-Sb",
"density": 2.4566362832600364,
"density_atomic": 0.044514530615613584,
"volume": 359.4331958290482,
"volume_molar": 13.528483119369833,
"formula_full": "Mg14 Ga1 Sb1",
"formula_reduced": "Mg14GaSb",
"formula_anonymous": "ABC14",
"energy": -30.52375245,
"energy_per_atom": -1.907734528125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.33175245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.403000Z",
"spacegroup": 187
},
{
"id": "mp-1419473",
"created_at": "2022-09-04T14:45:36.547982Z",
"structure_string": "Ca2 In8 Ni2\n1.0\n2.162689 -8.262848 0.000000\n2.162689 8.262848 0.000000\n0.000000 0.000000 7.141058\nCa In Ni\n2 8 2\ndirect\n0.624177 0.375823 0.250000 Ca\n0.375823 0.624177 0.750000 Ca\n0.187684 0.812316 0.957498 In\n0.431376 0.568624 0.250000 In\n0.812316 0.187684 0.457498 In\n0.000354 0.998344 0.500035 In\n0.574990 0.425010 0.750000 In\n0.817818 0.182182 0.046018 In\n0.187684 0.812316 0.542502 In\n0.999646 0.001656 0.000035 In\n0.275885 0.724115 0.250000 Ni\n0.724115 0.275885 0.750000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"In",
"Ni"
],
"chemical_system": "Ca-In-Ni",
"density": 7.2615725053377345,
"density_atomic": 0.04701807613658928,
"volume": 255.22099128725617,
"volume_molar": 12.808139453654917,
"formula_full": "Ca2 In8 Ni2",
"formula_reduced": "CaIn4Ni",
"formula_anonymous": "ABC4",
"energy": -40.48683952,
"energy_per_atom": -3.373903293333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.48683952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.780000Z",
"spacegroup": 38
}
]
}