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_theoretical&page=10190",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=10188",
"results": [
{
"id": "mp-20278",
"created_at": "2022-09-04T14:44:22.149587Z",
"structure_string": "Fe2 B4 Mo4\n1.0\n6.395172 0.000000 0.000000\n0.000000 6.395172 0.000000\n0.000000 0.000000 2.820109\nFe B Mo\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.342416 0.842416 0.500000 B\n0.657584 0.157584 0.500000 B\n0.842416 0.657584 0.500000 B\n0.157584 0.342416 0.500000 B\n0.642394 0.857606 0.000000 Mo\n0.357606 0.142394 0.000000 Mo\n0.857606 0.357606 0.000000 Mo\n0.142394 0.642394 0.000000 Mo\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Fe",
"B",
"Mo"
],
"chemical_system": "B-Fe-Mo",
"density": 7.755697869653876,
"density_atomic": 0.08670210598081349,
"volume": 115.33745215154201,
"volume_molar": 6.9457837175635095,
"formula_full": "Fe2 B4 Mo4",
"formula_reduced": "Fe(BMo)2",
"formula_anonymous": "AB2C2",
"energy": -82.35166601,
"energy_per_atom": -8.235166601,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.35166601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6921223,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.206000Z",
"spacegroup": 127
},
{
"id": "mp-1191399",
"created_at": "2022-09-04T14:44:28.916857Z",
"structure_string": "La2 P4 H4 C2 O12\n1.0\n-0.000525 0.000000 -5.425778\n7.988934 0.000000 2.375628\n-3.994205 -7.196661 1.525074\nLa P H C O\n2 4 4 2 12\ndirect\n0.728051 0.728051 0.456102 La\n0.271949 0.271949 0.543898 La\n0.018259 0.644553 0.778067 P\n0.240192 0.866486 0.221933 P\n0.981741 0.355447 0.221933 P\n0.759808 0.133514 0.778067 P\n0.833751 0.601555 0.000000 H\n0.166249 0.398445 0.000000 H\n0.847624 0.818084 0.000000 H\n0.152376 0.181916 0.000000 H\n0.965290 0.729950 0.000000 C\n0.034710 0.270049 0.000000 C\n0.273367 0.476589 0.371504 O\n0.901863 0.105085 0.628496 O\n0.726633 0.523411 0.628496 O\n0.098137 0.894915 0.371504 O\n0.124511 0.815558 0.739447 O\n0.385064 0.076111 0.260553 O\n0.875489 0.184442 0.260553 O\n0.614936 0.923889 0.739447 O\n0.804136 0.468659 0.233983 O\n0.570153 0.234676 0.766017 O\n0.195864 0.531341 0.766017 O\n0.429847 0.765324 0.233983 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"La",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-La-O-P",
"density": 3.309762637266723,
"density_atomic": 0.07693816759488932,
"volume": 311.9388042404355,
"volume_molar": 7.827247448508282,
"formula_full": "La2 P4 H4 C2 O12",
"formula_reduced": "LaP2H2CO6",
"formula_anonymous": "ABC2D2E6",
"energy": -175.06294358,
"energy_per_atom": -7.294289315833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.81894358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9984861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.461000Z",
"spacegroup": 12
},
{
"id": "mp-567517",
"created_at": "2022-09-04T14:44:22.163497Z",
"structure_string": "Er10 Co4 Te4\n1.0\n1.955138 -7.468802 0.000000\n1.955138 7.468802 0.000000\n0.000000 0.000000 14.949015\nEr Co Te\n10 4 4\ndirect\n0.606509 0.393491 0.250000 Er\n0.741225 0.258775 0.631222 Er\n0.961538 0.038462 0.126595 Er\n0.038462 0.961538 0.873405 Er\n0.393491 0.606509 0.750000 Er\n0.961538 0.038462 0.373405 Er\n0.038462 0.961538 0.626595 Er\n0.258775 0.741225 0.131222 Er\n0.258775 0.741225 0.368778 Er\n0.741225 0.258775 0.868778 Er\n0.412268 0.587732 0.250000 Co\n0.587732 0.412268 0.750000 Co\n0.819505 0.180495 0.250000 Co\n0.180495 0.819505 0.750000 Co\n0.617867 0.382133 0.037975 Te\n0.617867 0.382133 0.462025 Te\n0.382133 0.617867 0.537975 Te\n0.382133 0.617867 0.962025 Te\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"Co",
"Te"
],
"chemical_system": "Co-Er-Te",
"density": 9.199500682726008,
"density_atomic": 0.041228882995027374,
"volume": 436.5871372787612,
"volume_molar": 14.606606637211906,
"formula_full": "Er10 Co4 Te4",
"formula_reduced": "Er5(CoTe)2",
"formula_anonymous": "A2B2C5",
"energy": -101.72215621,
"energy_per_atom": -5.651230900555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.03415621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.241000Z",
"spacegroup": 63
},
{
"id": "mp-1199298",
"created_at": "2022-09-04T14:44:28.873925Z",
"structure_string": "Cu4 H24 C12 S4 Br12 N12\n1.0\n-6.219133 0.000000 0.377036\n0.191625 0.000000 -12.759360\n0.000000 -13.480865 0.000000\nCu H C S Br N\n4 24 12 4 12 12\ndirect\n0.245833 0.040922 0.935671 Cu\n0.745833 0.540922 0.564329 Cu\n0.754167 0.959078 0.064329 Cu\n0.254167 0.459078 0.435671 Cu\n0.642040 0.253121 0.226049 H\n0.142040 0.753121 0.273951 H\n0.357960 0.746879 0.773951 H\n0.857960 0.246879 0.726049 H\n0.817268 0.356284 0.257018 H\n0.317268 0.856284 0.242982 H\n0.182732 0.643716 0.742982 H\n0.682732 0.143716 0.757018 H\n0.819879 0.301433 0.144272 H\n0.319879 0.801433 0.355728 H\n0.180121 0.698567 0.855728 H\n0.680121 0.198567 0.644272 H\n0.094704 0.591013 0.026544 H\n0.594704 0.091013 0.473456 H\n0.905296 0.408987 0.973456 H\n0.405296 0.908987 0.526544 H\n0.282793 0.676027 0.095486 H\n0.782793 0.176027 0.404514 H\n0.717207 0.323973 0.904514 H\n0.217207 0.823973 0.595486 H\n0.059592 0.606323 0.155700 H\n0.559592 0.106323 0.344300 H\n0.940408 0.393677 0.844300 H\n0.440408 0.893677 0.655700 H\n0.312706 0.511709 0.114781 C\n0.812706 0.011709 0.385219 C\n0.687294 0.488291 0.885219 C\n0.187294 0.988291 0.614781 C\n0.555749 0.389256 0.162485 C\n0.055749 0.889256 0.337515 C\n0.444251 0.610744 0.837515 C\n0.944251 0.110744 0.662485 C\n0.181318 0.601982 0.096968 C\n0.681318 0.101982 0.403032 C\n0.818682 0.398018 0.903032 C\n0.318682 0.898018 0.596968 C\n0.532182 0.517753 0.195014 S\n0.032182 0.017753 0.304986 S\n0.467818 0.482247 0.804986 S\n0.967818 0.982247 0.695014 S\n0.518674 0.941400 0.858854 Br\n0.018674 0.441400 0.641146 Br\n0.481326 0.058600 0.141146 Br\n0.981326 0.558600 0.358854 Br\n0.945705 0.125316 0.012152 Br\n0.445705 0.625316 0.487848 Br\n0.054295 0.874684 0.987848 Br\n0.554295 0.374684 0.512152 Br\n0.353108 0.199781 0.845516 Br\n0.853108 0.699781 0.654484 Br\n0.646892 0.800219 0.154484 Br\n0.146892 0.300219 0.345516 Br\n0.274618 0.419424 0.071963 N\n0.774618 0.919424 0.428037 N\n0.725382 0.580576 0.928037 N\n0.225382 0.080576 0.571963 N\n0.415965 0.348823 0.099194 N\n0.915965 0.848823 0.400806 N\n0.584035 0.651177 0.900806 N\n0.084035 0.151177 0.599194 N\n0.718657 0.323035 0.200464 N\n0.218657 0.823035 0.299536 N\n0.281343 0.676965 0.799536 N\n0.781343 0.176965 0.700464 N\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 2.6066352984326144,
"density_atomic": 0.06362503281979093,
"volume": 1068.7617276772266,
"volume_molar": 9.465049357313305,
"formula_full": "Cu4 H24 C12 S4 Br12 N12",
"formula_reduced": "CuH6C3S(BrN)3",
"formula_anonymous": "ABC3D3E3F6",
"energy": -364.0270642,
"energy_per_atom": -5.353339179411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.2750642,
"band_gap": 0.349,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0001654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.732000Z",
"spacegroup": 14
},
{
"id": "mp-560431",
"created_at": "2022-09-04T14:44:22.069208Z",
"structure_string": "K4 Be4 P12 O36\n1.0\n7.968605 0.000000 0.000000\n0.000000 8.741320 0.000000\n0.000000 0.000000 11.575324\nK Be P O\n4 4 12 36\ndirect\n0.502074 0.204595 0.066990 K\n0.002074 0.295405 0.933010 K\n0.497926 0.704595 0.433010 K\n0.997926 0.795405 0.566990 K\n0.680225 0.290299 0.372729 Be\n0.180225 0.209701 0.627271 Be\n0.319775 0.790299 0.127271 Be\n0.819775 0.709701 0.872729 Be\n0.809961 0.002445 0.298574 P\n0.818641 0.494480 0.203396 P\n0.190039 0.502445 0.201426 P\n0.681359 0.505520 0.703396 P\n0.309961 0.497555 0.701426 P\n0.191593 0.707319 0.882515 P\n0.808407 0.207319 0.617485 P\n0.690039 0.997555 0.798574 P\n0.318641 0.005520 0.796604 P\n0.181359 0.994480 0.296604 P\n0.691593 0.792681 0.117485 P\n0.308407 0.292681 0.382515 P\n0.739483 0.245845 0.501802 O\n0.214585 0.900037 0.400632 O\n0.014279 0.648578 0.873940 O\n0.714585 0.599963 0.599368 O\n0.705379 0.650194 0.203855 O\n0.996983 0.073020 0.298317 O\n0.260517 0.745845 0.998198 O\n0.496983 0.426980 0.701683 O\n0.207667 0.929494 0.177120 O\n0.811323 0.920903 0.171615 O\n0.694024 0.139385 0.288614 O\n0.305976 0.639385 0.211386 O\n0.782615 0.888749 0.392132 O\n0.805976 0.860615 0.788614 O\n0.188677 0.420903 0.328385 O\n0.785415 0.400037 0.099368 O\n0.285415 0.099963 0.900632 O\n0.294621 0.150194 0.296145 O\n0.717385 0.111251 0.892132 O\n0.194024 0.360615 0.711386 O\n0.239483 0.254155 0.498198 O\n0.282615 0.611251 0.607868 O\n0.760517 0.754155 0.001802 O\n0.792333 0.429494 0.322880 O\n0.003017 0.573020 0.201683 O\n0.688677 0.079097 0.671615 O\n0.514279 0.851422 0.126060 O\n0.311323 0.579097 0.828385 O\n0.485721 0.351422 0.373940 O\n0.217385 0.388749 0.107868 O\n0.205379 0.849806 0.796145 O\n0.794621 0.349806 0.703855 O\n0.503017 0.926980 0.798317 O\n0.292333 0.070506 0.677120 O\n0.707667 0.570506 0.822880 O\n0.985721 0.148578 0.626060 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"Be",
"P",
"O"
],
"chemical_system": "Be-K-O-P",
"density": 2.348019248845064,
"density_atomic": 0.06945372647091144,
"volume": 806.2922300282028,
"volume_molar": 8.67072375522167,
"formula_full": "K4 Be4 P12 O36",
"formula_reduced": "KBe(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -416.83233206000006,
"energy_per_atom": -7.44343450107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.10033206,
"band_gap": 5.8102,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.629000Z",
"spacegroup": 19
},
{
"id": "mp-1199216",
"created_at": "2022-09-04T14:44:28.903303Z",
"structure_string": "Cs8 Zn4 Bi8 S20\n1.0\n4.150675 0.000000 0.000000\n0.000000 16.043470 0.000000\n0.000000 0.000000 18.493273\nCs Zn Bi S\n8 4 8 20\ndirect\n0.250000 0.006407 0.378261 Cs\n0.250000 0.506407 0.121739 Cs\n0.750000 0.993593 0.621739 Cs\n0.750000 0.493593 0.878261 Cs\n0.250000 0.460779 0.618951 Cs\n0.250000 0.960779 0.881049 Cs\n0.750000 0.539221 0.381049 Cs\n0.750000 0.039221 0.118951 Cs\n0.250000 0.205700 0.644345 Zn\n0.250000 0.705700 0.855655 Zn\n0.750000 0.794300 0.355655 Zn\n0.750000 0.294300 0.144345 Zn\n0.250000 0.250288 0.982746 Bi\n0.250000 0.750288 0.517254 Bi\n0.750000 0.749712 0.017254 Bi\n0.750000 0.249712 0.482746 Bi\n0.250000 0.291535 0.300939 Bi\n0.250000 0.791535 0.199061 Bi\n0.750000 0.708465 0.699061 Bi\n0.750000 0.208465 0.800939 Bi\n0.250000 0.108725 0.742912 S\n0.250000 0.608725 0.757088 S\n0.750000 0.891275 0.257088 S\n0.750000 0.391275 0.242912 S\n0.250000 0.142988 0.528682 S\n0.250000 0.642988 0.971318 S\n0.750000 0.857012 0.471318 S\n0.750000 0.357012 0.028682 S\n0.250000 0.215200 0.156551 S\n0.250000 0.715200 0.343449 S\n0.750000 0.784800 0.843449 S\n0.750000 0.284800 0.656551 S\n0.250000 0.317972 0.852241 S\n0.250000 0.817972 0.647759 S\n0.750000 0.682028 0.147759 S\n0.750000 0.182028 0.352241 S\n0.250000 0.365785 0.436955 S\n0.250000 0.865785 0.063045 S\n0.750000 0.634215 0.563045 S\n0.750000 0.134215 0.936955 S\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cs",
"Zn",
"Bi",
"S"
],
"chemical_system": "Bi-Cs-S-Zn",
"density": 4.905504734798764,
"density_atomic": 0.03248098378997058,
"volume": 1231.4897928784758,
"volume_molar": 18.540512193043565,
"formula_full": "Cs8 Zn4 Bi8 S20",
"formula_reduced": "Cs2ZnBi2S5",
"formula_anonymous": "AB2C2D5",
"energy": -167.43850537,
"energy_per_atom": -4.18596263425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.37850537,
"band_gap": 1.7343000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0780452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.777000Z",
"spacegroup": 62
},
{
"id": "mp-541987",
"created_at": "2022-09-04T14:44:25.656583Z",
"structure_string": "K4 Pr2 H8 N10 O34\n1.0\n0.000000 6.203677 10.877034\n5.713889 0.000000 10.877034\n5.713889 6.203677 0.000000\nK Pr H N O\n4 2 8 10 34\ndirect\n0.680293 0.524417 0.356577 K\n0.356577 0.438713 0.680293 K\n0.811287 0.893423 0.725583 K\n0.725583 0.569707 0.811287 K\n0.997681 0.002319 0.997681 Pr\n0.247681 0.252319 0.247681 Pr\n0.149765 0.142736 0.929740 H\n0.929740 0.777759 0.149765 H\n0.472241 0.320260 0.107264 H\n0.107264 0.100235 0.472241 H\n0.163741 0.118191 0.751975 H\n0.751975 0.966093 0.163741 H\n0.283907 0.498025 0.131809 H\n0.131809 0.086259 0.283907 H\n0.208557 0.809807 0.670768 N\n0.670768 0.310868 0.208557 N\n0.939132 0.579232 0.440193 N\n0.440193 0.041443 0.939132 N\n0.338047 0.810145 0.076731 N\n0.076731 0.775077 0.338047 N\n0.474923 0.173269 0.439855 N\n0.439855 0.911953 0.474923 N\n0.746045 0.253955 0.746045 N\n0.996045 0.503955 0.996045 N\n0.138887 0.958257 0.674745 O\n0.674745 0.228110 0.138887 O\n0.021890 0.575255 0.291743 O\n0.291743 0.111113 0.021890 O\n0.168291 0.754729 0.807502 O\n0.807502 0.269478 0.168291 O\n0.980522 0.442498 0.495271 O\n0.495271 0.081709 0.980522 O\n0.308018 0.725400 0.543037 O\n0.543037 0.423544 0.308018 O\n0.826456 0.706963 0.524600 O\n0.524600 0.941982 0.826456 O\n0.340055 0.774852 0.948527 O\n0.948527 0.936566 0.340055 O\n0.313434 0.301473 0.475148 O\n0.475148 0.909945 0.313434 O\n0.191378 0.931243 0.166093 O\n0.166093 0.711286 0.191378 O\n0.538714 0.083907 0.318757 O\n0.318757 0.058622 0.538714 O\n0.472695 0.731163 0.113271 O\n0.113271 0.682870 0.472695 O\n0.567130 0.136729 0.518837 O\n0.518837 0.777305 0.567130 O\n0.795770 0.113813 0.803883 O\n0.803883 0.286534 0.795770 O\n0.963466 0.446117 0.136187 O\n0.136187 0.454230 0.963466 O\n0.645398 0.354602 0.645398 O\n0.895398 0.604602 0.895398 O\n0.087129 0.157940 0.864986 O\n0.864986 0.889945 0.087129 O\n0.360055 0.385014 0.092060 O\n0.092060 0.162871 0.360055 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"K",
"Pr",
"H",
"N",
"O"
],
"chemical_system": "H-K-N-O-Pr",
"density": 2.43404453680218,
"density_atomic": 0.07521535933507333,
"volume": 771.1190973856624,
"volume_molar": 8.006530598587254,
"formula_full": "K4 Pr2 H8 N10 O34",
"formula_reduced": "K2PrH4N5O17",
"formula_anonymous": "AB2C4D5E17",
"energy": -375.25903657,
"energy_per_atom": -6.469983389137931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.90103657,
"band_gap": 3.3605,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.136000Z",
"spacegroup": 43
},
{
"id": "mp-559730",
"created_at": "2022-09-04T14:44:22.084625Z",
"structure_string": "K4 Ga4 Te24 O56\n1.0\n11.072692 0.000000 0.000000\n0.000000 11.072692 0.000000\n0.000000 0.000000 11.072692\nK Ga Te O\n4 4 24 56\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.991193 0.735018 0.772457 Te\n0.491193 0.735018 0.727543 Te\n0.764982 0.272457 0.991193 Te\n0.264982 0.227543 0.008807 Te\n0.735018 0.772457 0.991193 Te\n0.735018 0.727543 0.491193 Te\n0.272457 0.991193 0.764982 Te\n0.772457 0.991193 0.735018 Te\n0.227543 0.008807 0.264982 Te\n0.991193 0.764982 0.272457 Te\n0.772457 0.508807 0.235018 Te\n0.008807 0.235018 0.727543 Te\n0.727543 0.491193 0.735018 Te\n0.264982 0.272457 0.508807 Te\n0.235018 0.727543 0.008807 Te\n0.272457 0.508807 0.264982 Te\n0.491193 0.764982 0.227543 Te\n0.727543 0.008807 0.235018 Te\n0.227543 0.491193 0.764982 Te\n0.508807 0.264982 0.272457 Te\n0.764982 0.227543 0.491193 Te\n0.508807 0.235018 0.772457 Te\n0.008807 0.264982 0.227543 Te\n0.235018 0.772457 0.508807 Te\n0.877470 0.389407 0.307176 O\n0.622530 0.610593 0.807176 O\n0.124507 0.431506 0.886743 O\n0.110593 0.807176 0.877470 O\n0.622530 0.889407 0.307176 O\n0.122530 0.889407 0.192824 O\n0.431506 0.613257 0.624507 O\n0.377470 0.110593 0.692824 O\n0.624507 0.431506 0.613257 O\n0.068494 0.113257 0.624507 O\n0.307176 0.877470 0.389407 O\n0.886743 0.124507 0.431506 O\n0.147519 0.147519 0.147519 O\n0.389407 0.307176 0.877470 O\n0.875493 0.568494 0.113257 O\n0.875493 0.931506 0.613257 O\n0.889407 0.307176 0.622530 O\n0.568494 0.386743 0.375493 O\n0.068494 0.386743 0.124507 O\n0.852481 0.647519 0.352481 O\n0.375493 0.931506 0.886743 O\n0.931506 0.886743 0.375493 O\n0.147519 0.352481 0.647519 O\n0.431506 0.886743 0.124507 O\n0.377470 0.389407 0.192824 O\n0.122530 0.610593 0.692824 O\n0.568494 0.113257 0.875493 O\n0.389407 0.192824 0.377470 O\n0.807176 0.877470 0.110593 O\n0.192824 0.377470 0.389407 O\n0.375493 0.568494 0.386743 O\n0.110593 0.692824 0.377470 O\n0.852481 0.852481 0.852481 O\n0.889407 0.192824 0.122530 O\n0.124507 0.068494 0.386743 O\n0.692824 0.377470 0.110593 O\n0.647519 0.352481 0.852481 O\n0.113257 0.875493 0.568494 O\n0.192824 0.122530 0.889407 O\n0.610593 0.807176 0.622530 O\n0.307176 0.622530 0.889407 O\n0.931506 0.613257 0.875493 O\n0.610593 0.692824 0.122530 O\n0.113257 0.624507 0.068494 O\n0.613257 0.624507 0.431506 O\n0.692824 0.122530 0.610593 O\n0.807176 0.622530 0.610593 O\n0.352481 0.852481 0.647519 O\n0.877470 0.110593 0.807176 O\n0.613257 0.875493 0.931506 O\n0.886743 0.375493 0.931506 O\n0.647519 0.147519 0.352481 O\n0.352481 0.647519 0.147519 O\n0.624507 0.068494 0.113257 O\n0.386743 0.124507 0.068494 O\n0.386743 0.375493 0.568494 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"K",
"Ga",
"Te",
"O"
],
"chemical_system": "Ga-K-O-Te",
"density": 5.3742152194016874,
"density_atomic": 0.06482208756042689,
"volume": 1357.561956300262,
"volume_molar": 9.290260444614939,
"formula_full": "K4 Ga4 Te24 O56",
"formula_reduced": "KGa(Te3O7)2",
"formula_anonymous": "ABC6D14",
"energy": -513.9416815,
"energy_per_atom": -5.840246380681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.4696815,
"band_gap": 2.9741,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.11e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.221000Z",
"spacegroup": 205
},
{
"id": "mp-837859",
"created_at": "2022-09-04T14:44:25.657061Z",
"structure_string": "Fe2 C10 O10\n1.0\n3.666867 6.420703 0.000000\n-3.666867 6.420703 0.000000\n0.000000 3.385029 9.388483\nFe C O\n2 10 10\ndirect\n0.167305 0.833439 0.498215 Fe\n0.833439 0.167305 0.998215 Fe\n0.411525 0.747172 0.344986 C\n0.747172 0.411525 0.844986 C\n0.288210 0.981615 0.570175 C\n0.981615 0.288210 0.070175 C\n0.210481 0.614901 0.668447 C\n0.614901 0.210481 0.168447 C\n0.042125 0.690800 0.427872 C\n0.690800 0.042125 0.927872 C\n0.893252 0.113638 0.487351 C\n0.113638 0.893252 0.987351 C\n0.540957 0.712272 0.243250 O\n0.712271 0.540957 0.743250 O\n0.347797 0.071766 0.608422 O\n0.071766 0.347797 0.108422 O\n0.215038 0.493960 0.774080 O\n0.493960 0.215038 0.274080 O\n0.976405 0.606739 0.388940 O\n0.606739 0.976405 0.888940 O\n0.738390 0.272412 0.482861 O\n0.272412 0.738390 0.982861 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-O",
"density": 1.4716359670988526,
"density_atomic": 0.049764485855222515,
"volume": 442.0823328508521,
"volume_molar": 12.101281981531834,
"formula_full": "Fe2 C10 O10",
"formula_reduced": "Fe(CO)5",
"formula_anonymous": "AB5C5",
"energy": -171.57605388000002,
"energy_per_atom": -7.798911540000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.19405388,
"band_gap": 2.2865,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.138000Z",
"spacegroup": 9
},
{
"id": "mp-680721",
"created_at": "2022-09-04T14:44:40.460144Z",
"structure_string": "Ga24 Se48\n1.0\n-11.054298 11.054298 11.054298\n11.054298 -11.054298 11.054298\n11.054298 11.054298 -11.054298\nGa Se\n24 48\ndirect\n0.743909 0.380769 0.256898 Ga\n0.487011 0.123871 0.743102 Ga\n0.636860 0.512989 0.256091 Ga\n0.743909 0.256898 0.380769 Ga\n0.512989 0.636860 0.256091 Ga\n0.380769 0.743909 0.256898 Ga\n0.363140 0.619231 0.876129 Ga\n0.380769 0.256898 0.743909 Ga\n0.256898 0.380769 0.743909 Ga\n0.256091 0.636860 0.512989 Ga\n0.363140 0.876129 0.619231 Ga\n0.876129 0.363140 0.619231 Ga\n0.256898 0.743909 0.380769 Ga\n0.743102 0.123871 0.487011 Ga\n0.512989 0.256091 0.636860 Ga\n0.123871 0.487011 0.743102 Ga\n0.487011 0.743102 0.123871 Ga\n0.636860 0.256091 0.512989 Ga\n0.256091 0.512989 0.636860 Ga\n0.619231 0.363140 0.876129 Ga\n0.743102 0.487011 0.123871 Ga\n0.619231 0.876129 0.363140 Ga\n0.876129 0.619231 0.363140 Ga\n0.123871 0.743102 0.487011 Ga\n0.000000 0.750349 0.487697 Se\n0.383498 0.620318 0.261513 Se\n0.236819 0.878015 0.616502 Se\n0.878015 0.236819 0.616502 Se\n0.000000 0.487697 0.750349 Se\n0.500000 0.120281 0.620281 Se\n0.641195 0.763181 0.379682 Se\n0.500000 0.879719 0.379719 Se\n0.878015 0.616502 0.236819 Se\n0.262653 0.512303 0.512303 Se\n0.121985 0.738487 0.358805 Se\n0.738487 0.358805 0.121985 Se\n0.383498 0.261513 0.620318 Se\n0.120281 0.620281 0.500000 Se\n0.261513 0.620318 0.383498 Se\n0.616502 0.236819 0.878015 Se\n0.120281 0.500000 0.620281 Se\n0.620318 0.261513 0.383498 Se\n0.620281 0.120281 0.500000 Se\n0.512303 0.512303 0.262653 Se\n0.379682 0.763181 0.641195 Se\n0.737347 0.249651 0.249651 Se\n0.763181 0.641195 0.379682 Se\n0.379719 0.500000 0.879719 Se\n0.750349 0.000000 0.487697 Se\n0.750349 0.487697 0.000000 Se\n0.379682 0.641195 0.763181 Se\n0.121985 0.358805 0.738487 Se\n0.641195 0.379682 0.763181 Se\n0.236819 0.616502 0.878015 Se\n0.358805 0.121985 0.738487 Se\n0.249651 0.737347 0.249651 Se\n0.738487 0.121985 0.358805 Se\n0.487697 0.000000 0.750349 Se\n0.358805 0.738487 0.121985 Se\n0.500000 0.620281 0.120281 Se\n0.620318 0.383498 0.261513 Se\n0.500000 0.379719 0.879719 Se\n0.879719 0.500000 0.379719 Se\n0.620281 0.500000 0.120281 Se\n0.261513 0.383498 0.620318 Se\n0.616502 0.878015 0.236819 Se\n0.249651 0.249651 0.737347 Se\n0.379719 0.879719 0.500000 Se\n0.879719 0.379719 0.500000 Se\n0.487697 0.750349 0.000000 Se\n0.512303 0.262653 0.512303 Se\n0.763181 0.379682 0.641195 Se\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Ga",
"Se"
],
"chemical_system": "Ga-Se",
"density": 1.679040392537435,
"density_atomic": 0.013325361538567466,
"volume": 5403.230508351394,
"volume_molar": 45.193075944470074,
"formula_full": "Ga24 Se48",
"formula_reduced": "GaSe2",
"formula_anonymous": "AB2",
"energy": -276.11998267,
"energy_per_atom": -3.8349997593055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.46398267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.6262252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.427000Z",
"spacegroup": 217
},
{
"id": "mp-645902",
"created_at": "2022-09-04T14:44:22.111400Z",
"structure_string": "Co12 Ge4 C40 O40\n1.0\n8.796180 0.000000 0.000000\n-4.315132 8.218251 0.000000\n-2.578278 -3.833160 21.722166\nCo Ge C O\n12 4 40 40\ndirect\n0.787238 0.620242 0.929088 Co\n0.212762 0.379758 0.070912 Co\n0.982290 0.255446 0.138120 Co\n0.341942 0.755157 0.235395 Co\n0.163987 0.442199 0.384944 Co\n0.836013 0.557801 0.615056 Co\n0.017710 0.744554 0.861880 Co\n0.480983 0.414193 0.746329 Co\n0.593719 0.264040 0.569822 Co\n0.519017 0.585807 0.253671 Co\n0.658058 0.244843 0.764605 Co\n0.406281 0.735960 0.430178 Co\n0.657246 0.377724 0.678213 Ge\n0.261594 0.488194 0.179341 Ge\n0.738406 0.511806 0.820659 Ge\n0.342754 0.622276 0.321787 Ge\n0.528167 0.613472 0.734465 C\n0.647961 0.706978 0.907346 C\n0.801901 0.109068 0.080760 C\n0.121887 0.260546 0.336798 C\n0.298077 0.277412 0.688774 C\n0.859864 0.265993 0.753109 C\n0.946426 0.883637 0.834745 C\n0.634368 0.865708 0.442988 C\n0.365632 0.134292 0.557012 C\n0.639952 0.176592 0.836078 C\n0.481910 0.061485 0.718955 C\n0.407112 0.528722 0.423764 C\n0.121636 0.683763 0.809971 C\n0.701923 0.722588 0.311226 C\n0.014082 0.515935 0.635512 C\n0.688665 0.139006 0.592837 C\n0.140136 0.734007 0.246891 C\n0.099685 0.242981 0.999547 C\n0.471833 0.386528 0.265535 C\n0.649114 0.436417 0.953520 C\n0.352039 0.293022 0.092654 C\n0.311335 0.860994 0.407163 C\n0.878364 0.316237 0.190029 C\n0.900315 0.757019 0.000453 C\n0.631099 0.636143 0.190906 C\n0.198099 0.890932 0.919240 C\n0.360500 0.738249 0.506450 C\n0.360048 0.823408 0.163922 C\n0.518090 0.938515 0.281045 C\n0.020019 0.414725 0.081845 C\n0.639500 0.261751 0.493550 C\n0.368901 0.363857 0.809094 C\n0.878113 0.739454 0.663202 C\n0.900681 0.632809 0.546386 C\n0.099319 0.367191 0.453614 C\n0.350886 0.563583 0.046480 C\n0.592888 0.471278 0.576236 C\n0.053574 0.116363 0.165255 C\n0.979981 0.585275 0.918155 C\n0.985918 0.484065 0.364488 C\n0.504291 0.475394 0.434241 O\n0.252660 0.944908 0.394147 O\n0.939498 0.679005 0.501193 O\n0.292458 0.329499 0.849193 O\n0.365714 0.941601 0.690199 O\n0.747340 0.055092 0.605853 O\n0.556446 0.326697 0.974902 O\n0.707542 0.670501 0.150807 O\n0.973925 0.846464 0.046612 O\n0.900563 0.975210 0.820001 O\n0.026075 0.153536 0.953388 O\n0.687976 0.020439 0.041396 O\n0.048946 0.508685 0.934124 O\n0.798302 0.346021 0.222268 O\n0.827039 0.810075 0.346783 O\n0.782355 0.957046 0.457410 O\n0.443554 0.673303 0.025098 O\n0.989852 0.268138 0.746997 O\n0.217645 0.042954 0.542590 O\n0.917800 0.866236 0.692295 O\n0.172961 0.189925 0.653217 O\n0.452302 0.258507 0.274118 O\n0.010148 0.731862 0.253003 O\n0.060502 0.320995 0.498807 O\n0.495709 0.524606 0.565759 O\n0.367721 0.878429 0.119066 O\n0.312024 0.979561 0.958604 O\n0.082200 0.133764 0.307705 O\n0.632279 0.121571 0.880934 O\n0.547698 0.741493 0.725882 O\n0.099437 0.024790 0.179999 O\n0.442462 0.237752 0.106063 O\n0.634286 0.058399 0.309801 O\n0.951054 0.491315 0.065876 O\n0.868753 0.508002 0.354097 O\n0.328821 0.743095 0.555467 O\n0.671179 0.256905 0.444533 O\n0.557538 0.762248 0.893937 O\n0.131247 0.491998 0.645903 O\n0.201698 0.653979 0.777732 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Co",
"Ge",
"C",
"O"
],
"chemical_system": "C-Co-Ge-O",
"density": 2.2399158466155087,
"density_atomic": 0.0611356586700211,
"volume": 1570.2783300030956,
"volume_molar": 9.850455349642056,
"formula_full": "Co12 Ge4 C40 O40",
"formula_reduced": "Co3Ge(CO)10",
"formula_anonymous": "AB3C10D10",
"energy": -742.65299854,
"energy_per_atom": -7.735968734791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -695.51699854,
"band_gap": 1.9585,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0446577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.721000Z",
"spacegroup": 2
},
{
"id": "mp-1025420",
"created_at": "2022-09-04T14:44:22.124138Z",
"structure_string": "Sm2 Si4 Ni2\n1.0\n2.050817 -8.190924 0.000000\n2.050817 8.190924 0.000000\n0.000000 0.000000 4.046155\nSm Si Ni\n2 4 2\ndirect\n0.606215 0.393785 0.250000 Sm\n0.393785 0.606215 0.750000 Sm\n0.959556 0.040444 0.250000 Si\n0.040444 0.959556 0.750000 Si\n0.250163 0.749837 0.250000 Si\n0.749837 0.250163 0.750000 Si\n0.819418 0.180582 0.250000 Ni\n0.180582 0.819418 0.750000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sm",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Sm",
"density": 6.479779868470649,
"density_atomic": 0.05885151814875217,
"volume": 135.93532081499285,
"volume_molar": 10.23277045254556,
"formula_full": "Sm2 Si4 Ni2",
"formula_reduced": "SmSi2Ni",
"formula_anonymous": "ABC2",
"energy": -49.40711807,
"energy_per_atom": -6.17588975875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.40711807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003207,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.503000Z",
"spacegroup": 63
}
]
}