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=10375",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10373",
"results": [
{
"id": "mp-780431",
"created_at": "2022-09-04T14:45:11.329266Z",
"structure_string": "Li8 Fe8 P8 H16 O40\n1.0\n5.156879 0.000000 0.000000\n0.000000 10.022673 0.000000\n0.000000 0.000000 16.993230\nLi Fe P H O\n8 8 8 16 40\ndirect\n0.474409 0.148535 0.694634 Li\n0.525591 0.148535 0.194634 Li\n0.106216 0.420543 0.945388 Li\n0.893784 0.420543 0.445388 Li\n0.525591 0.648535 0.305366 Li\n0.474409 0.648535 0.805366 Li\n0.106216 0.920543 0.554612 Li\n0.893784 0.920543 0.054612 Li\n0.474633 0.182071 0.502533 Fe\n0.525367 0.182071 0.002533 Fe\n0.903761 0.396020 0.251635 Fe\n0.096239 0.396020 0.751635 Fe\n0.474633 0.682071 0.997467 Fe\n0.525367 0.682071 0.497467 Fe\n0.096239 0.896020 0.748365 Fe\n0.903761 0.896020 0.248365 Fe\n0.007831 0.229173 0.094145 P\n0.992169 0.229173 0.594145 P\n0.407307 0.340929 0.343248 P\n0.592693 0.340929 0.843248 P\n0.007831 0.729173 0.405855 P\n0.992169 0.729173 0.905855 P\n0.592693 0.840929 0.656752 P\n0.407307 0.840929 0.156752 P\n0.067529 0.993703 0.378906 H\n0.932471 0.993703 0.878906 H\n0.610398 0.066000 0.376579 H\n0.389602 0.066000 0.876579 H\n0.181091 0.102042 0.315723 H\n0.818909 0.102042 0.815723 H\n0.708541 0.460146 0.059090 H\n0.291459 0.460146 0.559090 H\n0.067529 0.493703 0.121094 H\n0.932471 0.493703 0.621094 H\n0.389602 0.566000 0.623421 H\n0.610398 0.566000 0.123421 H\n0.818909 0.602042 0.684277 H\n0.181091 0.602042 0.184277 H\n0.708541 0.960146 0.440910 H\n0.291459 0.960146 0.940910 H\n0.566641 0.025376 0.427594 O\n0.433359 0.025376 0.927594 O\n0.034669 0.037736 0.327551 O\n0.965331 0.037736 0.827551 O\n0.864272 0.116868 0.047159 O\n0.135728 0.116868 0.547159 O\n0.300841 0.196454 0.101350 O\n0.699159 0.196454 0.601350 O\n0.575622 0.204219 0.801060 O\n0.424378 0.204219 0.301060 O\n0.882114 0.236427 0.177551 O\n0.117886 0.236427 0.677551 O\n0.463858 0.333061 0.926449 O\n0.536142 0.333061 0.426449 O\n0.970321 0.363370 0.049492 O\n0.029679 0.363370 0.549492 O\n0.117785 0.382106 0.351371 O\n0.882215 0.382106 0.851371 O\n0.555187 0.449631 0.294854 O\n0.444813 0.449631 0.794854 O\n0.433359 0.525376 0.572406 O\n0.566641 0.525376 0.072406 O\n0.965331 0.537736 0.672449 O\n0.034669 0.537736 0.172449 O\n0.135728 0.616868 0.952841 O\n0.864272 0.616868 0.452841 O\n0.699159 0.696454 0.898650 O\n0.300841 0.696454 0.398650 O\n0.424378 0.704219 0.198940 O\n0.575622 0.704219 0.698940 O\n0.117886 0.736427 0.822449 O\n0.882114 0.736427 0.322449 O\n0.463858 0.833061 0.573551 O\n0.536142 0.833061 0.073551 O\n0.970321 0.863370 0.450508 O\n0.029679 0.863370 0.950508 O\n0.882215 0.882106 0.648629 O\n0.117785 0.882106 0.148629 O\n0.444813 0.949631 0.705146 O\n0.555187 0.949631 0.205146 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.658544455464859,
"density_atomic": 0.09108430499132902,
"volume": 878.3071903289571,
"volume_molar": 6.611611913351363,
"formula_full": "Li8 Fe8 P8 H16 O40",
"formula_reduced": "LiFePH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -545.36781557,
"energy_per_atom": -6.817097694625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.83981557,
"band_gap": 3.4895000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0000666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.745000Z",
"spacegroup": 29
},
{
"id": "mp-1178523",
"created_at": "2022-09-04T14:39:58.955650Z",
"structure_string": "Ba2 La2 Cl10\n1.0\n4.559633 6.347247 0.000000\n-4.559633 6.347247 0.000000\n0.000000 4.579923 9.787352\nBa La Cl\n2 2 10\ndirect\n0.454880 0.545120 0.250000 Ba\n0.545120 0.454880 0.750000 Ba\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.742450 0.784607 0.122156 Cl\n0.705543 0.317395 0.030303 Cl\n0.784607 0.742450 0.622156 Cl\n0.096853 0.903147 0.250000 Cl\n0.682605 0.294457 0.469697 Cl\n0.317395 0.705543 0.530303 Cl\n0.903147 0.096853 0.750000 Cl\n0.215393 0.257550 0.377844 Cl\n0.294457 0.682605 0.969697 Cl\n0.257550 0.215393 0.877844 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 2.6585416643858784,
"density_atomic": 0.024712549085119336,
"volume": 566.5137963622742,
"volume_molar": 24.368755886968508,
"formula_full": "Ba2 La2 Cl10",
"formula_reduced": "BaLaCl5",
"formula_anonymous": "ABC5",
"energy": -71.98502437,
"energy_per_atom": -5.141787455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.84502437,
"band_gap": 4.1445,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.270000Z",
"spacegroup": 15
},
{
"id": "mp-764274",
"created_at": "2022-09-04T14:47:14.491459Z",
"structure_string": "V4 O4 F12\n1.0\n8.769181 0.000000 0.000000\n0.000000 8.769181 0.000000\n0.000000 0.000000 4.026689\nV O F\n4 4 12\ndirect\n0.872638 0.627362 0.185238 V\n0.372638 0.872638 0.814762 V\n0.627362 0.127362 0.814762 V\n0.127362 0.372638 0.185238 V\n0.880033 0.619967 0.784116 O\n0.380033 0.880033 0.215884 O\n0.619967 0.119967 0.215884 O\n0.119967 0.380033 0.784116 O\n0.094313 0.594313 0.269088 F\n0.677824 0.603983 0.269370 F\n0.396017 0.677824 0.730630 F\n0.896017 0.822176 0.269370 F\n0.177824 0.896017 0.730630 F\n0.594313 0.905687 0.730912 F\n0.405687 0.094313 0.730912 F\n0.822176 0.103983 0.730630 F\n0.103983 0.177824 0.269370 F\n0.603983 0.322176 0.730630 F\n0.322176 0.396017 0.269370 F\n0.905687 0.405687 0.269088 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.658525261845046,
"density_atomic": 0.06458978500314103,
"volume": 309.6464866546218,
"volume_molar": 9.32367364236797,
"formula_full": "V4 O4 F12",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
"energy": -133.12053216,
"energy_per_atom": -6.656026608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.02853216,
"band_gap": 3.4012,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.298000Z",
"spacegroup": 113
},
{
"id": "mp-1202749",
"created_at": "2022-09-04T14:46:04.353055Z",
"structure_string": "Ca8 Si6 O22\n1.0\n6.961682 0.000000 0.000000\n-0.017581 7.488661 0.000000\n-3.227671 -0.098502 10.077549\nCa Si O\n8 6 22\ndirect\n0.348604 0.632128 0.578193 Ca\n0.651396 0.367872 0.421807 Ca\n0.362921 0.118034 0.594280 Ca\n0.637079 0.881966 0.405720 Ca\n0.256292 0.872831 0.870188 Ca\n0.743708 0.127169 0.129812 Ca\n0.253548 0.376152 0.865487 Ca\n0.746452 0.623848 0.134513 Ca\n0.894632 0.120821 0.710424 Si\n0.105368 0.879179 0.289576 Si\n0.703179 0.833735 0.843605 Si\n0.296821 0.166265 0.156395 Si\n0.699073 0.415220 0.839336 Si\n0.300927 0.584780 0.160664 Si\n0.714190 0.116950 0.570725 O\n0.285810 0.883050 0.429275 O\n0.660927 0.633145 0.534901 O\n0.339073 0.366855 0.465099 O\n0.124147 0.124354 0.705305 O\n0.875853 0.875646 0.294695 O\n0.159310 0.623797 0.722895 O\n0.840690 0.376203 0.277105 O\n0.483508 0.871320 0.735668 O\n0.516492 0.128680 0.264332 O\n0.478903 0.377842 0.730489 O\n0.521097 0.622158 0.269511 O\n0.693320 0.876671 0.991376 O\n0.306680 0.123329 0.008624 O\n0.682372 0.371156 0.985108 O\n0.317628 0.628844 0.014892 O\n0.884586 0.945657 0.805094 O\n0.115414 0.054343 0.194906 O\n0.879553 0.301883 0.801322 O\n0.120447 0.698117 0.198678 O\n0.772702 0.623972 0.836882 O\n0.227298 0.376028 0.163118 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.658494389160975,
"density_atomic": 0.06852187363647176,
"volume": 525.3796793559725,
"volume_molar": 8.78863994868148,
"formula_full": "Ca8 Si6 O22",
"formula_reduced": "Ca4Si3O11",
"formula_anonymous": "A3B4C11",
"energy": -270.72702779,
"energy_per_atom": -7.520195216388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.61302779,
"band_gap": 0.6341999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0014915,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.976000Z",
"spacegroup": 2
},
{
"id": "mp-1203004",
"created_at": "2022-09-04T14:45:16.215147Z",
"structure_string": "Li18 Mg6 P8 O32 F6\n1.0\n6.380519 -11.051382 0.000000\n6.380519 11.051382 0.000000\n0.000000 0.000000 5.069206\nLi Mg P O F\n18 6 8 32 6\ndirect\n0.168431 0.083426 0.847069 Li\n0.914995 0.831569 0.847069 Li\n0.916574 0.085005 0.847069 Li\n0.831569 0.916574 0.347069 Li\n0.085005 0.168431 0.347069 Li\n0.083426 0.914995 0.347069 Li\n0.395094 0.569657 0.800834 Li\n0.174563 0.604906 0.800834 Li\n0.430343 0.825437 0.800834 Li\n0.604906 0.430343 0.300834 Li\n0.825437 0.395094 0.300834 Li\n0.569657 0.174563 0.300834 Li\n0.334082 0.420472 0.270020 Li\n0.086389 0.665918 0.270020 Li\n0.579528 0.913611 0.270020 Li\n0.665918 0.579528 0.770020 Li\n0.913611 0.334082 0.770020 Li\n0.420472 0.086389 0.770020 Li\n0.425200 0.357808 0.768997 Mg\n0.932609 0.574800 0.768997 Mg\n0.642192 0.067391 0.768997 Mg\n0.574800 0.642192 0.268997 Mg\n0.067391 0.425200 0.268997 Mg\n0.357808 0.932609 0.268997 Mg\n0.153232 0.319289 0.754200 P\n0.166056 0.846768 0.754200 P\n0.680711 0.833944 0.754200 P\n0.846768 0.680711 0.254200 P\n0.833944 0.153232 0.254200 P\n0.319289 0.166056 0.254200 P\n0.333333 0.666667 0.295125 P\n0.666667 0.333333 0.795125 P\n0.202425 0.598188 0.185660 O\n0.395763 0.797575 0.185660 O\n0.401812 0.604237 0.185660 O\n0.797575 0.401812 0.685660 O\n0.604237 0.202425 0.685660 O\n0.598188 0.395763 0.685660 O\n0.091491 0.177871 0.752518 O\n0.086380 0.908509 0.752518 O\n0.822129 0.913620 0.752518 O\n0.908509 0.822129 0.252518 O\n0.913620 0.091491 0.252518 O\n0.177871 0.086380 0.252518 O\n0.280976 0.378675 0.881612 O\n0.097699 0.719024 0.881612 O\n0.621325 0.902301 0.881612 O\n0.719024 0.621325 0.381612 O\n0.902301 0.280976 0.381612 O\n0.378675 0.097699 0.381612 O\n0.073766 0.358065 0.905968 O\n0.284299 0.926234 0.905968 O\n0.641935 0.715701 0.905968 O\n0.926234 0.641935 0.405968 O\n0.715701 0.073766 0.405968 O\n0.358065 0.284299 0.405968 O\n0.166372 0.359607 0.457877 O\n0.193235 0.833628 0.457877 O\n0.640393 0.806765 0.457877 O\n0.833628 0.640393 0.957877 O\n0.806765 0.166372 0.957877 O\n0.359607 0.193235 0.957877 O\n0.333333 0.666667 0.603785 O\n0.666667 0.333333 0.103785 O\n0.483469 0.522848 0.573943 F\n0.039378 0.516531 0.573943 F\n0.477152 0.960622 0.573943 F\n0.516531 0.477152 0.073943 F\n0.960622 0.483469 0.073943 F\n0.522848 0.039378 0.073943 F\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Li",
"Mg",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mg-O-P",
"density": 2.658480537775224,
"density_atomic": 0.09791641559007631,
"volume": 714.8954501465064,
"volume_molar": 6.1502871849511775,
"formula_full": "Li18 Mg6 P8 O32 F6",
"formula_reduced": "Li9Mg3P4O16F3",
"formula_anonymous": "A3B3C4D9E16",
"energy": -463.11254423,
"energy_per_atom": -6.615893489,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.35654423,
"band_gap": 5.5656,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001886,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.308000Z",
"spacegroup": 173
},
{
"id": "mp-1235957",
"created_at": "2022-09-04T14:47:21.658804Z",
"structure_string": "Sr1 Li1 Al2 B2 O7\n1.0\n4.785414 0.004652 7.186605\n2.173517 4.268383 7.189431\n-0.000910 0.005189 8.635776\nSr Li Al B O\n1 1 2 2 7\ndirect\n0.006102 0.007603 0.006026 Sr\n0.663667 0.665774 0.664120 Li\n0.425899 0.426287 0.425693 Al\n0.563415 0.563869 0.563576 Al\n0.265908 0.266323 0.265962 B\n0.750449 0.750532 0.749969 B\n0.031938 0.650475 0.498394 O\n0.498623 0.032530 0.649868 O\n0.650056 0.499107 0.031841 O\n0.495116 0.495817 0.495804 O\n0.358499 0.956287 0.490522 O\n0.490489 0.358699 0.956134 O\n0.956089 0.490758 0.358340 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Li-O-Sr",
"density": 2.6583910505796697,
"density_atomic": 0.07376418859178743,
"volume": 176.237280558216,
"volume_molar": 8.164043928316833,
"formula_full": "Sr1 Li1 Al2 B2 O7",
"formula_reduced": "SrLiAl2B2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -95.72049604,
"energy_per_atom": -7.36311508,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.91149604,
"band_gap": 0.2214,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.997821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.872000Z",
"spacegroup": 146
},
{
"id": "mp-1222350",
"created_at": "2022-09-04T14:40:39.888855Z",
"structure_string": "Li2 Mg2 S2 O8 F2\n1.0\n4.978772 0.004997 -1.570691\n-1.230677 5.091202 -1.576828\n0.003602 -0.000268 7.208033\nLi Mg S O F\n2 2 2 8 2\ndirect\n0.725243 0.359259 0.211308 Li\n0.253518 0.619777 0.714644 Li\n0.996987 0.000229 0.498433 Mg\n0.002997 0.996896 0.999467 Mg\n0.669285 0.365809 0.749025 S\n0.331426 0.636204 0.251278 S\n0.872782 0.340619 0.640314 O\n0.128110 0.657134 0.361700 O\n0.682807 0.647245 0.853987 O\n0.315882 0.353396 0.144757 O\n0.729511 0.229819 0.903693 O\n0.269663 0.771905 0.098545 O\n0.383401 0.254538 0.597308 O\n0.616643 0.746532 0.403026 O\n0.891839 0.082451 0.243346 F\n0.107906 0.918187 0.754167 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"Mg",
"S",
"O",
"F"
],
"chemical_system": "F-Li-Mg-O-S",
"density": 2.6583819248464815,
"density_atomic": 0.08753730061117224,
"volume": 182.7792254078023,
"volume_molar": 6.879513896309713,
"formula_full": "Li2 Mg2 S2 O8 F2",
"formula_reduced": "LiMgSO4F",
"formula_anonymous": "ABCDE4",
"energy": -100.73764338,
"energy_per_atom": -6.29610271125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.31764338,
"band_gap": 5.9657,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.875000Z",
"spacegroup": 1
},
{
"id": "mp-770949",
"created_at": "2022-09-04T14:39:06.015905Z",
"structure_string": "Li4 V2 P2 C2 O14\n1.0\n8.413782 0.108849 0.000270\n0.475832 5.065488 -0.000165\n0.000209 -0.000229 6.450784\nLi V P C O\n4 2 2 2 14\ndirect\n0.100655 0.787130 0.245374 Li\n0.276649 0.269779 0.457959 Li\n0.723367 0.730186 0.957915 Li\n0.899314 0.212799 0.745326 Li\n0.323978 0.799074 0.757693 V\n0.676005 0.200991 0.257553 V\n0.417344 0.730546 0.253092 P\n0.582657 0.269478 0.753027 P\n0.044596 0.679955 0.748461 C\n0.955424 0.320011 0.248424 C\n0.071831 0.929015 0.760293 O\n0.090766 0.401281 0.275295 O\n0.174584 0.516673 0.712643 O\n0.303569 0.789176 0.063841 O\n0.309684 0.844830 0.436792 O\n0.427839 0.137550 0.732087 O\n0.456642 0.428552 0.284867 O\n0.543359 0.571471 0.784888 O\n0.572143 0.862507 0.232063 O\n0.696378 0.210876 0.563720 O\n0.690349 0.155159 0.936672 O\n0.825466 0.483354 0.212573 O\n0.909255 0.598633 0.775258 O\n0.928147 0.070975 0.260206 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-V",
"density": 2.6583812571711274,
"density_atomic": 0.0874005757733812,
"volume": 274.59773334021287,
"volume_molar": 6.890275843965445,
"formula_full": "Li4 V2 P2 C2 O14",
"formula_reduced": "Li2VPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -183.742367,
"energy_per_atom": -7.655931958333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.724367,
"band_gap": 1.9669,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0063899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.355000Z",
"spacegroup": 4
},
{
"id": "mp-765568",
"created_at": "2022-09-04T14:41:03.860291Z",
"structure_string": "Li2 Ni2 P8 O24\n1.0\n3.703905 8.042173 0.000000\n-3.703905 8.042173 0.000000\n0.000000 5.527487 8.000567\nLi Ni P O\n2 2 8 24\ndirect\n0.830853 0.169147 0.250000 Li\n0.169147 0.830853 0.750000 Li\n0.290481 0.709519 0.250000 Ni\n0.709519 0.290481 0.750000 Ni\n0.687833 0.029435 0.106295 P\n0.280951 0.429475 0.161924 P\n0.570525 0.719049 0.338076 P\n0.970565 0.312168 0.393705 P\n0.029435 0.687833 0.606295 P\n0.429475 0.280951 0.661924 P\n0.719049 0.570525 0.838076 P\n0.312167 0.970565 0.893705 P\n0.158419 0.596182 0.042164 O\n0.457577 0.226533 0.098078 O\n0.767139 0.008793 0.219713 O\n0.657977 0.845104 0.158756 O\n0.191198 0.949908 0.080106 O\n0.154896 0.342023 0.341244 O\n0.991207 0.232861 0.280287 O\n0.528556 0.610759 0.290111 O\n0.389241 0.471444 0.209889 O\n0.773467 0.542423 0.401922 O\n0.403818 0.841581 0.457836 O\n0.050092 0.808802 0.419894 O\n0.949908 0.191198 0.580106 O\n0.596182 0.158419 0.542164 O\n0.226533 0.457577 0.598078 O\n0.610759 0.528556 0.790111 O\n0.471444 0.389241 0.709889 O\n0.008793 0.767139 0.719713 O\n0.845104 0.657977 0.658756 O\n0.808802 0.050092 0.919894 O\n0.342023 0.154896 0.841244 O\n0.232861 0.991207 0.780287 O\n0.542423 0.773467 0.901922 O\n0.841581 0.403818 0.957836 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.658367072523141,
"density_atomic": 0.07552982670208154,
"volume": 476.6328955314268,
"volume_molar": 7.9731955214906325,
"formula_full": "Li2 Ni2 P8 O24",
"formula_reduced": "LiNi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -261.23276557,
"energy_per_atom": -7.256465710277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.66276557,
"band_gap": 0.6018000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0015514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.817000Z",
"spacegroup": 15
},
{
"id": "mp-14030",
"created_at": "2022-09-04T14:41:02.798349Z",
"structure_string": "Na8 Li4 Y4 Si24 O60\n1.0\n7.401903 -8.862697 0.000000\n7.401903 8.862697 0.000000\n0.000000 0.000000 10.480569\nNa Li Y Si O\n8 4 4 24 60\ndirect\n0.578495 0.421505 0.256427 Na\n0.921505 0.078495 0.756427 Na\n0.421505 0.578495 0.743573 Na\n0.078495 0.921505 0.243573 Na\n0.032353 0.467647 0.250000 Na\n0.467647 0.032353 0.750000 Na\n0.967647 0.532353 0.750000 Na\n0.532353 0.967647 0.250000 Na\n0.244778 0.244778 0.000000 Li\n0.744778 0.744778 0.500000 Li\n0.755222 0.755222 0.000000 Li\n0.255222 0.255222 0.500000 Li\n0.338892 0.161108 0.250000 Y\n0.161108 0.338892 0.750000 Y\n0.661108 0.838892 0.750000 Y\n0.838892 0.661108 0.250000 Y\n0.768268 0.019876 0.477053 Si\n0.530856 0.687427 0.314350 Si\n0.812573 0.969144 0.185650 Si\n0.687427 0.530856 0.685650 Si\n0.030856 0.187427 0.185650 Si\n0.469144 0.312573 0.685650 Si\n0.187427 0.030856 0.814350 Si\n0.312573 0.469144 0.314350 Si\n0.019876 0.768268 0.522947 Si\n0.480124 0.731732 0.022947 Si\n0.969144 0.812573 0.814350 Si\n0.731732 0.480124 0.977053 Si\n0.980124 0.231732 0.477053 Si\n0.519876 0.268268 0.977053 Si\n0.909739 0.301950 0.960127 Si\n0.268268 0.519876 0.022947 Si\n0.090261 0.698050 0.039873 Si\n0.409739 0.801950 0.539873 Si\n0.698050 0.090261 0.960127 Si\n0.801950 0.409739 0.460127 Si\n0.198050 0.590261 0.539873 Si\n0.301950 0.909739 0.039873 Si\n0.590261 0.198050 0.460127 Si\n0.231732 0.980124 0.522947 Si\n0.396216 0.828923 0.991537 O\n0.559421 0.440579 0.683048 O\n0.059421 0.940579 0.816952 O\n0.440579 0.559421 0.316952 O\n0.827078 0.172922 0.926743 O\n0.327078 0.672922 0.573257 O\n0.172922 0.827078 0.073257 O\n0.672922 0.327078 0.426743 O\n0.900067 0.099933 0.501164 O\n0.599933 0.400067 0.001164 O\n0.099933 0.900067 0.498836 O\n0.400067 0.599933 0.998836 O\n0.015019 0.654055 0.164080 O\n0.484981 0.845945 0.664080 O\n0.654055 0.015019 0.835920 O\n0.845945 0.484981 0.335920 O\n0.984981 0.345945 0.835920 O\n0.515019 0.154055 0.335920 O\n0.345945 0.984981 0.164080 O\n0.154055 0.515019 0.664080 O\n0.009836 0.717265 0.913919 O\n0.490164 0.782735 0.413919 O\n0.717265 0.009836 0.086081 O\n0.782735 0.490164 0.586081 O\n0.982154 0.749973 0.674580 O\n0.509836 0.217265 0.586081 O\n0.282735 0.990164 0.913919 O\n0.217265 0.509836 0.413919 O\n0.839155 0.835683 0.843675 O\n0.660845 0.664317 0.343675 O\n0.835683 0.839155 0.156325 O\n0.664317 0.660845 0.656325 O\n0.160845 0.164317 0.156325 O\n0.339155 0.335683 0.656325 O\n0.164317 0.160845 0.843675 O\n0.335683 0.339155 0.343675 O\n0.171077 0.603784 0.991537 O\n0.328923 0.896216 0.491537 O\n0.603784 0.171077 0.008463 O\n0.896216 0.328923 0.508463 O\n0.828923 0.396216 0.008463 O\n0.671077 0.103784 0.508463 O\n0.940579 0.059421 0.183048 O\n0.103784 0.671077 0.491537 O\n0.252892 0.408085 0.930747 O\n0.247108 0.091915 0.430747 O\n0.408085 0.252892 0.069253 O\n0.091915 0.247108 0.569253 O\n0.747108 0.591915 0.069253 O\n0.752892 0.908085 0.569253 O\n0.591915 0.747108 0.930747 O\n0.908085 0.752892 0.430747 O\n0.249973 0.482154 0.174580 O\n0.250027 0.017846 0.674580 O\n0.482154 0.249973 0.825420 O\n0.017846 0.250027 0.325420 O\n0.750027 0.517846 0.825420 O\n0.749973 0.982154 0.325420 O\n0.517846 0.750027 0.174580 O\n0.990164 0.282735 0.086081 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Na",
"Li",
"Y",
"Si",
"O"
],
"chemical_system": "Li-Na-O-Si-Y",
"density": 2.6583271998911617,
"density_atomic": 0.07272368072978116,
"volume": 1375.0679145568724,
"volume_molar": 8.28085253602114,
"formula_full": "Na8 Li4 Y4 Si24 O60",
"formula_reduced": "Na2LiY(Si2O5)3",
"formula_anonymous": "ABC2D6E15",
"energy": -790.18591826,
"energy_per_atom": -7.9018591826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -748.96591826,
"band_gap": 4.6025,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.577000Z",
"spacegroup": 64
},
{
"id": "mp-754543",
"created_at": "2022-09-04T14:45:22.084227Z",
"structure_string": "Na8 Fe4 O16\n1.0\n7.157673 0.000000 0.000000\n0.000000 7.571626 0.000000\n0.000000 0.000000 7.645146\nNa Fe O\n8 4 16\ndirect\n0.741378 0.500000 0.000000 Na\n0.258622 0.500000 0.000000 Na\n0.000000 0.737074 0.266681 Na\n0.500000 0.237074 0.233319 Na\n0.758622 0.000000 0.500000 Na\n0.241378 0.000000 0.500000 Na\n0.500000 0.762926 0.766681 Na\n0.000000 0.262926 0.733319 Na\n0.000000 0.221345 0.148061 Fe\n0.500000 0.721345 0.351939 Fe\n0.500000 0.278655 0.648061 Fe\n0.000000 0.778655 0.851939 Fe\n0.811257 0.203319 0.022958 O\n0.188743 0.203319 0.022958 O\n0.500000 0.568371 0.193739 O\n0.000000 0.431029 0.214668 O\n0.500000 0.931029 0.285332 O\n0.000000 0.068371 0.306261 O\n0.688743 0.703319 0.477042 O\n0.311257 0.703319 0.477042 O\n0.688743 0.296681 0.522958 O\n0.311257 0.296681 0.522958 O\n0.000000 0.931629 0.693739 O\n0.500000 0.068971 0.714668 O\n0.000000 0.568971 0.785332 O\n0.500000 0.431629 0.806261 O\n0.811257 0.796681 0.977042 O\n0.188743 0.796681 0.977042 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.6583050082536266,
"density_atomic": 0.06757891896153093,
"volume": 414.33039223280423,
"volume_molar": 8.911271225614135,
"formula_full": "Na8 Fe4 O16",
"formula_reduced": "Na2FeO4",
"formula_anonymous": "AB2C4",
"energy": -159.23820569,
"energy_per_atom": -5.687078774642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.22220569,
"band_gap": 0.7953,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.496000Z",
"spacegroup": 58
},
{
"id": "mp-1245709",
"created_at": "2022-09-04T14:42:06.759178Z",
"structure_string": "K4 Ca4 N4\n1.0\n7.675244 0.000000 0.000000\n0.000000 4.365004 0.000000\n0.000000 0.000000 6.949780\nK Ca N\n4 4 4\ndirect\n0.547029 0.250000 0.847528 K\n0.047029 0.250000 0.652472 K\n0.452971 0.750000 0.152472 K\n0.952971 0.750000 0.347528 K\n0.644388 0.250000 0.412573 Ca\n0.144388 0.250000 0.087427 Ca\n0.355612 0.750000 0.587427 Ca\n0.855612 0.750000 0.912573 Ca\n0.827699 0.250000 0.108275 N\n0.327699 0.250000 0.391725 N\n0.172301 0.750000 0.891725 N\n0.672301 0.750000 0.608275 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Ca",
"N"
],
"chemical_system": "Ca-K-N",
"density": 2.6582626139298786,
"density_atomic": 0.05153868724015144,
"volume": 232.8348012452158,
"volume_molar": 11.68469955771094,
"formula_full": "K4 Ca4 N4",
"formula_reduced": "KCaN",
"formula_anonymous": "ABC",
"energy": -48.97234508,
"energy_per_atom": -4.081028756666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.52834508,
"band_gap": 1.3904999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.693000Z",
"spacegroup": 62
}
]
}