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=nelements&page=10389",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=10387",
"results": [
{
"id": "mp-556786",
"created_at": "2022-09-04T14:39:23.150957Z",
"structure_string": "Li4 Cd4 P4 O16\n1.0\n4.866329 0.000000 0.000000\n0.000000 6.386262 0.000000\n0.000000 0.000000 10.914325\nLi Cd P O\n4 4 4 16\ndirect\n0.012683 0.006777 0.497085 Li\n0.987317 0.506777 0.502915 Li\n0.512683 0.506777 0.002915 Li\n0.487317 0.006777 0.997085 Li\n0.456137 0.251920 0.716015 Cd\n0.543863 0.751920 0.283985 Cd\n0.043863 0.251920 0.216015 Cd\n0.956137 0.751920 0.783985 Cd\n0.104353 0.749060 0.088584 P\n0.895647 0.249060 0.911416 P\n0.604353 0.249060 0.411416 P\n0.395647 0.749060 0.588584 P\n0.773703 0.251537 0.043573 O\n0.788727 0.745977 0.092323 O\n0.226297 0.751537 0.956427 O\n0.733039 0.444290 0.344276 O\n0.288727 0.245977 0.407677 O\n0.233039 0.944290 0.155724 O\n0.273703 0.751537 0.456427 O\n0.266961 0.944290 0.655724 O\n0.760488 0.054539 0.846042 O\n0.711273 0.745977 0.592323 O\n0.239512 0.554539 0.153958 O\n0.726297 0.251537 0.543573 O\n0.766961 0.444290 0.844276 O\n0.260488 0.554539 0.653958 O\n0.211273 0.245977 0.907677 O\n0.739512 0.054539 0.346042 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-Li-O-P",
"density": 4.196947352786286,
"density_atomic": 0.08254921556645761,
"volume": 339.19159386146,
"volume_molar": 7.295212581580229,
"formula_full": "Li4 Cd4 P4 O16",
"formula_reduced": "LiCdPO4",
"formula_anonymous": "ABCD4",
"energy": -180.5464914,
"energy_per_atom": -6.448088978571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.5544914,
"band_gap": 3.4478000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.995000Z",
"spacegroup": 33
},
{
"id": "mp-543094",
"created_at": "2022-09-04T14:39:25.543377Z",
"structure_string": "Li4 Fe8 P12 O48\n1.0\n8.802235 0.000000 0.000000\n0.000000 8.685732 0.000000\n0.000000 8.686631 12.199037\nLi Fe P O\n4 8 12 48\ndirect\n0.529734 0.402483 0.821433 Li\n0.972561 0.977174 0.317875 Li\n0.470266 0.402483 0.321433 Li\n0.027439 0.977174 0.817875 Li\n0.717033 0.635761 0.615576 Fe\n0.205113 0.366248 0.883126 Fe\n0.784912 0.134294 0.114788 Fe\n0.294599 0.868648 0.382735 Fe\n0.215088 0.134294 0.614788 Fe\n0.705401 0.868648 0.882735 Fe\n0.282967 0.635761 0.115576 Fe\n0.794887 0.366248 0.383126 Fe\n0.002152 0.540765 0.497196 P\n0.856826 0.251610 0.853968 P\n0.142176 0.963224 0.147973 P\n0.643790 0.042305 0.353200 P\n0.359818 0.744026 0.646771 P\n0.499087 0.458857 0.002475 P\n0.997848 0.540765 0.997196 P\n0.143174 0.251610 0.353968 P\n0.857824 0.963224 0.647973 P\n0.356210 0.042305 0.853200 P\n0.640182 0.744026 0.146771 P\n0.500913 0.458857 0.502475 P\n0.392454 0.626632 0.432859 O\n0.594381 0.477181 0.582390 O\n0.357632 0.218467 0.856332 O\n0.660484 0.901041 0.164305 O\n0.892189 0.537079 0.578701 O\n0.816525 0.177476 0.972283 O\n0.023643 0.318201 0.828083 O\n0.256168 0.922110 0.236632 O\n0.082652 0.734603 0.429960 O\n0.981700 0.987097 0.180625 O\n0.189781 0.141117 0.036344 O\n0.742970 0.411683 0.776800 O\n0.245905 0.587143 0.725529 O\n0.693317 0.864888 0.465517 O\n0.483158 0.017687 0.324005 O\n0.586898 0.270717 0.069692 O\n0.763187 0.071933 0.268584 O\n0.524013 0.664325 0.679145 O\n0.326010 0.818126 0.528351 O\n0.401223 0.449417 0.919594 O\n0.855268 0.796505 0.636635 O\n0.156029 0.090564 0.338365 O\n0.090348 0.525919 0.914923 O\n0.887599 0.375794 0.065131 O\n0.607546 0.626632 0.932859 O\n0.405619 0.477181 0.082390 O\n0.339516 0.901041 0.664305 O\n0.642368 0.218467 0.356332 O\n0.107811 0.537079 0.078701 O\n0.183475 0.177476 0.472283 O\n0.976357 0.318201 0.328083 O\n0.743832 0.922110 0.736632 O\n0.917348 0.734603 0.929960 O\n0.018300 0.987097 0.680625 O\n0.810219 0.141117 0.536344 O\n0.257030 0.411683 0.276800 O\n0.754095 0.587143 0.225529 O\n0.306683 0.864888 0.965517 O\n0.516842 0.017687 0.824005 O\n0.413102 0.270717 0.569692 O\n0.236813 0.071933 0.768584 O\n0.475987 0.664325 0.179145 O\n0.673990 0.818126 0.028351 O\n0.598777 0.449417 0.419594 O\n0.843971 0.090564 0.838365 O\n0.144732 0.796505 0.136635 O\n0.909652 0.525919 0.414923 O\n0.112401 0.375794 0.565131 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.8739302221428122,
"density_atomic": 0.07719826926267553,
"volume": 932.6633963128388,
"volume_molar": 7.800875353188306,
"formula_full": "Li4 Fe8 P12 O48",
"formula_reduced": "LiFe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -539.76967724,
"energy_per_atom": -7.496801072777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.74567724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.4959655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.234000Z",
"spacegroup": 7
},
{
"id": "mp-864958",
"created_at": "2022-09-04T14:39:28.066931Z",
"structure_string": "Fe4 C8 Cl4 O18\n1.0\n0.000000 8.964850 11.940506\n0.890435 0.000000 11.940506\n0.890435 8.964850 0.000000\nFe C Cl O\n4 8 4 18\ndirect\n0.181597 0.958588 0.817423 Fe\n0.042392 0.817423 0.958588 Fe\n0.432577 0.207608 0.068403 Fe\n0.291412 0.068403 0.207608 Fe\n0.996348 0.153759 0.704110 C\n0.145783 0.704110 0.153759 C\n0.545890 0.104217 0.253652 C\n0.096241 0.253652 0.104217 C\n0.028181 0.225379 0.741497 C\n0.004943 0.741497 0.225379 C\n0.508503 0.245057 0.221819 C\n0.024621 0.221819 0.245057 C\n0.057510 0.898794 0.579606 Cl\n0.464091 0.579606 0.898794 Cl\n0.670394 0.785909 0.192490 Cl\n0.351206 0.192490 0.785909 Cl\n0.186115 0.087497 0.741981 O\n0.984407 0.741981 0.087497 O\n0.508019 0.265593 0.063885 O\n0.162503 0.063885 0.265593 O\n0.429013 0.703419 0.160454 O\n0.707114 0.160454 0.703419 O\n0.089546 0.542886 0.820987 O\n0.546581 0.820987 0.542886 O\n0.933769 0.404116 0.741114 O\n0.921001 0.741114 0.404116 O\n0.508886 0.328999 0.316231 O\n0.845884 0.316231 0.328999 O\n0.071644 0.007112 0.758255 O\n0.162989 0.758255 0.007112 O\n0.491745 0.087011 0.178356 O\n0.242888 0.178356 0.087011 O\n0.155604 0.844396 0.844396 O\n0.405604 0.094396 0.094396 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Fe",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-O",
"density": 6.526609224095355,
"density_atomic": 0.17835321426017753,
"volume": 190.63295349643425,
"volume_molar": 3.376524939559004,
"formula_full": "Fe4 C8 Cl4 O18",
"formula_reduced": "Fe2C4Cl2O9",
"formula_anonymous": "A2B2C4D9",
"energy": -126.16815734000002,
"energy_per_atom": -3.710828157058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.32215734,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.124000Z",
"spacegroup": 43
},
{
"id": "mp-18719",
"created_at": "2022-09-04T14:39:21.009054Z",
"structure_string": "K2 Lu2 W4 O16\n1.0\n5.242213 5.508380 0.000000\n-5.242213 5.508380 0.000000\n0.000000 4.844038 5.618945\nK Lu W O\n2 2 4 16\ndirect\n0.790166 0.209834 0.750000 K\n0.209834 0.790166 0.250000 K\n0.223220 0.776780 0.750000 Lu\n0.776780 0.223220 0.250000 Lu\n0.298863 0.307024 0.710415 W\n0.692976 0.701137 0.789585 W\n0.701137 0.692976 0.289585 W\n0.307024 0.298863 0.210415 W\n0.239543 0.036533 0.802935 O\n0.963467 0.760457 0.697065 O\n0.760457 0.963467 0.197065 O\n0.036533 0.239543 0.302935 O\n0.377369 0.245531 0.941795 O\n0.754469 0.622631 0.558205 O\n0.622631 0.754469 0.058205 O\n0.245531 0.377369 0.441795 O\n0.374177 0.599878 0.957737 O\n0.400122 0.625823 0.542263 O\n0.625823 0.400122 0.042263 O\n0.599878 0.374177 0.457737 O\n0.348652 0.048676 0.386500 O\n0.951324 0.651348 0.113500 O\n0.651348 0.951324 0.613500 O\n0.048676 0.348652 0.886500 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Lu",
"W",
"O"
],
"chemical_system": "K-Lu-O-W",
"density": 7.2636573449094675,
"density_atomic": 0.07395846844626042,
"volume": 324.5064494194987,
"volume_molar": 8.142597983050173,
"formula_full": "K2 Lu2 W4 O16",
"formula_reduced": "KLu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -206.88116155,
"energy_per_atom": -8.620048397916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.13716155,
"band_gap": 3.2486,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.808000Z",
"spacegroup": 15
},
{
"id": "mp-1175306",
"created_at": "2022-09-04T14:39:23.095256Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.865761 0.000000 0.000000\n1.432880 14.644651 -1.572453\n0.000000 -0.197396 5.300781\nLi Mn Co O\n7 4 1 12\ndirect\n0.420841 0.158319 0.236155 Li\n0.250162 0.499675 0.747005 Li\n0.077422 0.845155 0.269983 Li\n0.921881 0.156239 0.731152 Li\n0.750765 0.498469 0.248849 Li\n0.579213 0.841573 0.765617 Li\n0.499666 0.000669 0.499732 Li\n0.999592 0.000817 0.999067 Mn\n0.834227 0.331544 0.497021 Mn\n0.666753 0.666495 0.003697 Mn\n0.166043 0.667914 0.504633 Mn\n0.333398 0.333203 0.995556 Co\n0.461913 0.076175 0.886091 O\n0.295530 0.408940 0.392167 O\n0.129093 0.741814 0.896344 O\n0.961823 0.076356 0.329870 O\n0.796604 0.406792 0.886584 O\n0.627881 0.744236 0.394841 O\n0.372042 0.255916 0.609496 O\n0.206119 0.587763 0.106280 O\n0.037334 0.925332 0.669806 O\n0.869059 0.261883 0.110900 O\n0.705387 0.589226 0.604798 O\n0.537252 0.925495 0.114355 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8915216057818975,
"density_atomic": 0.10831594499453295,
"volume": 221.57402588521344,
"volume_molar": 5.55979155266933,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -157.28715753,
"energy_per_atom": -6.55363156375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.73315753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6282274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.563000Z",
"spacegroup": 8
},
{
"id": "mp-755034",
"created_at": "2022-09-04T14:39:23.111837Z",
"structure_string": "Li3 Fe4 W1 O8\n1.0\n10.631846 -0.034251 -0.132285\n8.864782 5.869665 -0.132285\n14.153588 4.236222 2.371279\nLi Fe W O\n3 4 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 W\n0.997413 0.997413 0.259636 O\n0.029858 0.493149 0.231646 O\n0.493149 0.029858 0.231646 O\n0.002587 0.002587 0.740364 O\n0.510808 0.510808 0.235469 O\n0.970142 0.506851 0.768354 O\n0.506851 0.970142 0.768354 O\n0.489192 0.489192 0.764531 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-Li-O-W",
"density": 5.744033829292909,
"density_atomic": 0.0995367016500888,
"volume": 160.7447276708684,
"volume_molar": 6.050171102886478,
"formula_full": "Li3 Fe4 W1 O8",
"formula_reduced": "Li3Fe4WO8",
"formula_anonymous": "AB3C4D8",
"energy": -121.12615028,
"energy_per_atom": -7.5703843925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.16815028,
"band_gap": 0.8864000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.821000Z",
"spacegroup": 12
},
{
"id": "mp-1039576",
"created_at": "2022-09-04T14:39:26.186578Z",
"structure_string": "Cs1 Mg30 Bi1 O32\n1.0\n8.745360 0.000000 0.000000\n0.000000 8.745360 0.000000\n0.000000 0.000000 8.729544\nCs Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246200 0.246200 0.000000 Mg\n0.753800 0.246200 0.000000 Mg\n0.246200 0.753800 0.000000 Mg\n0.753800 0.753800 0.000000 Mg\n0.248816 0.248816 0.500000 Mg\n0.751184 0.248816 0.500000 Mg\n0.248816 0.751184 0.500000 Mg\n0.751184 0.751184 0.500000 Mg\n0.253639 0.000000 0.255486 Mg\n0.746361 0.000000 0.255486 Mg\n0.241731 0.500000 0.257391 Mg\n0.758269 0.500000 0.257391 Mg\n0.253639 0.000000 0.744514 Mg\n0.746361 0.000000 0.744514 Mg\n0.241731 0.500000 0.742609 Mg\n0.758269 0.500000 0.742609 Mg\n0.000000 0.253639 0.255486 Mg\n0.500000 0.241731 0.257391 Mg\n0.000000 0.746361 0.255486 Mg\n0.500000 0.758269 0.257391 Mg\n0.000000 0.253639 0.744514 Mg\n0.500000 0.241731 0.742609 Mg\n0.000000 0.746361 0.744514 Mg\n0.500000 0.758269 0.742609 Mg\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.285068 O\n0.500000 0.000000 0.259725 O\n0.000000 0.500000 0.259725 O\n0.500000 0.500000 0.266578 O\n0.000000 0.000000 0.714932 O\n0.500000 0.000000 0.740275 O\n0.000000 0.500000 0.740275 O\n0.500000 0.500000 0.733422 O\n0.250582 0.250582 0.248828 O\n0.749418 0.250582 0.248828 O\n0.250582 0.749418 0.248828 O\n0.749418 0.749418 0.248828 O\n0.250582 0.250582 0.751172 O\n0.749418 0.250582 0.751172 O\n0.250582 0.749418 0.751172 O\n0.749418 0.749418 0.751172 O\n0.283932 0.000000 0.000000 O\n0.716068 0.000000 0.000000 O\n0.238328 0.500000 0.000000 O\n0.761672 0.500000 0.000000 O\n0.257384 0.000000 0.500000 O\n0.742616 0.000000 0.500000 O\n0.249910 0.500000 0.500000 O\n0.750090 0.500000 0.500000 O\n0.000000 0.283932 0.000000 O\n0.500000 0.238328 0.000000 O\n0.000000 0.716068 0.000000 O\n0.500000 0.761672 0.000000 O\n0.000000 0.257384 0.500000 O\n0.500000 0.249910 0.500000 O\n0.000000 0.742616 0.500000 O\n0.500000 0.750090 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Cs-Mg-O",
"density": 3.9372014725377267,
"density_atomic": 0.09585903045691753,
"volume": 667.6470614707905,
"volume_molar": 6.282288409652301,
"formula_full": "Cs1 Mg30 Bi1 O32",
"formula_reduced": "CsMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -390.90183483,
"energy_per_atom": -6.10784116921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.91783483,
"band_gap": 2.9218,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.547000Z",
"spacegroup": 123
},
{
"id": "mp-1044425",
"created_at": "2022-09-04T14:39:23.123098Z",
"structure_string": "Ba1 Mg1 Fe4 O8\n1.0\n2.706921 -4.688525 0.000000\n2.706921 4.688525 0.000000\n0.000000 0.000000 7.350816\nBa Mg Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.742772 Fe\n0.666667 0.333333 0.742772 Fe\n0.333333 0.666667 0.257228 Fe\n0.666667 0.333333 0.257228 Fe\n0.315874 0.315874 0.677001 O\n0.684126 0.000000 0.677001 O\n0.000000 0.684126 0.677001 O\n0.684126 0.684126 0.322999 O\n0.000000 0.315874 0.322999 O\n0.315874 0.000000 0.322999 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mg-O",
"density": 4.565571966341358,
"density_atomic": 0.07503271661100823,
"volume": 186.58527416220494,
"volume_molar": 8.026019891057066,
"formula_full": "Ba1 Mg1 Fe4 O8",
"formula_reduced": "BaMg(FeO2)4",
"formula_anonymous": "ABC4D8",
"energy": -105.30128459,
"energy_per_atom": -7.521520327857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.78128459,
"band_gap": 1.6564,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.844000Z",
"spacegroup": 162
},
{
"id": "mp-1025710",
"created_at": "2022-09-04T14:39:21.049215Z",
"structure_string": "Te4 Mo1 W2 S2\n1.0\n1.710096 -2.961973 0.000000\n1.710096 2.961973 0.000000\n0.000000 0.000000 31.673628\nTe Mo W S\n4 1 2 2\ndirect\n0.333333 0.666667 0.056837 Te\n0.333333 0.666667 0.519157 Te\n0.333333 0.666667 0.174500 Te\n0.333333 0.666667 0.637465 Te\n0.000000 0.000000 0.115634 Mo\n0.000000 0.000000 0.578325 W\n0.333333 0.666667 0.346965 W\n0.000000 0.000000 0.394330 S\n0.000000 0.000000 0.299628 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.372541908060795,
"density_atomic": 0.02804872442177894,
"volume": 320.8702065970525,
"volume_molar": 21.47028388686368,
"formula_full": "Te4 Mo1 W2 S2",
"formula_reduced": "Te4Mo(WS)2",
"formula_anonymous": "AB2C2D4",
"energy": -63.15174129,
"energy_per_atom": -7.016860143333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.45774129,
"band_gap": 0.0289999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.764000Z",
"spacegroup": 156
},
{
"id": "mp-1223231",
"created_at": "2022-09-04T14:39:20.058224Z",
"structure_string": "K1 Tl1 Co4 Se4\n1.0\n3.890641 0.000000 0.000000\n0.000000 3.890641 0.000000\n0.000000 0.000000 13.308721\nK Tl Co Se\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.250349 Co\n0.500000 0.000000 0.749651 Co\n0.500000 0.000000 0.250349 Co\n0.000000 0.500000 0.749651 Co\n0.500000 0.500000 0.152062 Se\n0.000000 0.000000 0.651125 Se\n0.000000 0.000000 0.348875 Se\n0.500000 0.500000 0.847938 Se\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Co",
"Se"
],
"chemical_system": "Co-K-Se-Tl",
"density": 6.553409297576718,
"density_atomic": 0.04963880994094791,
"volume": 201.4552728378532,
"volume_molar": 12.131920098737567,
"formula_full": "K1 Tl1 Co4 Se4",
"formula_reduced": "KTl(CoSe)4",
"formula_anonymous": "ABC4D4",
"energy": -51.29044023,
"energy_per_atom": -5.1290440230000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.40244023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1199858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.129000Z",
"spacegroup": 123
},
{
"id": "mp-1205547",
"created_at": "2022-09-04T14:39:21.048503Z",
"structure_string": "Ba2 Gd1 Ta1 O6\n1.0\n0.000000 4.298628 4.298628\n4.298628 0.000000 4.298628\n4.298628 4.298628 0.000000\nBa Gd Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Ta\n0.765872 0.234128 0.234128 O\n0.234128 0.765872 0.765872 O\n0.234128 0.765872 0.234128 O\n0.765872 0.234128 0.765872 O\n0.234128 0.234128 0.765872 O\n0.765872 0.765872 0.234128 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Ta",
"O"
],
"chemical_system": "Ba-Gd-O-Ta",
"density": 7.4093959224456,
"density_atomic": 0.06294777946975806,
"volume": 158.8618388803419,
"volume_molar": 9.566883551298597,
"formula_full": "Ba2 Gd1 Ta1 O6",
"formula_reduced": "Ba2GdTaO6",
"formula_anonymous": "ABC2D6",
"energy": -94.86781455,
"energy_per_atom": -9.486781455000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.74581455,
"band_gap": 3.2148000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.128000Z",
"spacegroup": 225
},
{
"id": "mp-1176193",
"created_at": "2022-09-04T14:39:26.399209Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.971720 0.000000 0.000000\n-0.417705 5.941421 0.000000\n-0.276657 -0.203645 16.172466\nLi Mn Co O\n9 2 5 16\ndirect\n0.002634 0.497825 0.998566 Li\n0.498717 0.742415 0.132663 Li\n0.994529 0.011517 0.254937 Li\n0.497975 0.252471 0.872401 Li\n0.999813 0.000278 0.748861 Li\n0.500441 0.750317 0.623940 Li\n0.002040 0.499462 0.498954 Li\n0.501532 0.257110 0.370436 Li\n0.011683 0.490071 0.254524 Li\n0.991902 0.999970 0.998119 Mn\n0.494709 0.257973 0.130335 Mn\n0.506384 0.742216 0.370718 Co\n0.999487 0.001513 0.499141 Co\n0.500303 0.248832 0.624288 Co\n0.999214 0.499075 0.748568 Co\n0.500788 0.746515 0.873320 Co\n0.525453 0.755555 0.994565 O\n0.969838 0.027976 0.121718 O\n0.505196 0.248021 0.242271 O\n0.026844 0.511029 0.867834 O\n0.526548 0.261786 0.743217 O\n0.028864 0.009489 0.618521 O\n0.528273 0.764711 0.490735 O\n0.031684 0.520907 0.376793 O\n0.463513 0.241295 0.004956 O\n0.020964 0.471488 0.125935 O\n0.499622 0.755015 0.263030 O\n0.972087 0.985944 0.876925 O\n0.473159 0.735963 0.755081 O\n0.973323 0.488077 0.630178 O\n0.476015 0.237118 0.506519 O\n0.976467 0.988066 0.381950 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.204494744352381,
"density_atomic": 0.11206642491180158,
"volume": 285.5449348472088,
"volume_molar": 5.373724346734127,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.86597704,
"energy_per_atom": -6.4958117825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.34797704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.5282229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.441000Z",
"spacegroup": 1
}
]
}