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=updated_at&page=32",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=30",
"results": [
{
"id": "mp-1229179",
"created_at": "2022-09-04T14:39:33.383814Z",
"structure_string": "Al1 In3 Cu4 Se8\n1.0\n5.829573 -0.000225 -0.000146\n2.914533 2.913420 5.801249\n2.914982 -8.740634 5.801232\nAl In Cu Se\n1 3 4 8\ndirect\n0.250168 0.375085 0.124930 Al\n0.249835 0.874875 0.625038 In\n0.496818 0.250787 0.752728 In\n0.503227 0.749267 0.247141 In\n0.749282 0.623024 0.877119 Cu\n0.750640 0.126987 0.372945 Cu\n0.999794 0.000589 0.001579 Cu\n0.000095 0.499428 0.498405 Cu\n0.364119 0.681287 0.051565 Se\n0.376080 0.204613 0.546472 Se\n0.901160 0.419207 0.314012 Se\n0.874674 0.920997 0.830029 Se\n0.103059 0.315550 0.951670 Se\n0.093205 0.812421 0.436261 Se\n0.659999 0.561630 0.687044 Se\n0.627846 0.084255 0.183060 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Al",
"In",
"Cu",
"Se"
],
"chemical_system": "Al-Cu-In-Se",
"density": 5.297212925493132,
"density_atomic": 0.04059565556771794,
"volume": 394.1308442059833,
"volume_molar": 14.834446385412887,
"formula_full": "Al1 In3 Cu4 Se8",
"formula_reduced": "AlIn3(CuSe2)4",
"formula_anonymous": "AB3C4D8",
"energy": -67.74126711,
"energy_per_atom": -4.233829194375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.96526711,
"band_gap": 0.0425000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.953000Z",
"spacegroup": 1
},
{
"id": "mp-1038704",
"created_at": "2022-09-04T14:39:18.138824Z",
"structure_string": "Sr1 Mg30 Cd1 O32\n1.0\n8.637331 0.000000 0.000000\n0.000000 8.637331 0.000000\n0.000000 0.000000 8.662955\nSr Mg Cd O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257730 0.252977 Mg\n0.000000 0.257730 0.747023 Mg\n0.000000 0.742270 0.252977 Mg\n0.000000 0.742270 0.747023 Mg\n0.500000 0.250681 0.250435 Mg\n0.500000 0.250681 0.749565 Mg\n0.500000 0.749319 0.250435 Mg\n0.500000 0.749319 0.749565 Mg\n0.257730 0.000000 0.252977 Mg\n0.257730 0.000000 0.747023 Mg\n0.250681 0.500000 0.250435 Mg\n0.250681 0.500000 0.749565 Mg\n0.742270 0.000000 0.252977 Mg\n0.742270 0.000000 0.747023 Mg\n0.749319 0.500000 0.250435 Mg\n0.749319 0.500000 0.749565 Mg\n0.255038 0.255038 0.000000 Mg\n0.252399 0.252399 0.500000 Mg\n0.255038 0.744962 0.000000 Mg\n0.252399 0.747602 0.500000 Mg\n0.744962 0.255038 0.000000 Mg\n0.747602 0.252399 0.500000 Mg\n0.744962 0.744962 0.000000 Mg\n0.747602 0.747602 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.270807 0.000000 0.000000 O\n0.267629 0.000000 0.500000 O\n0.254009 0.500000 0.000000 O\n0.252928 0.500000 0.500000 O\n0.729193 0.000000 0.000000 O\n0.732371 0.000000 0.500000 O\n0.745991 0.500000 0.000000 O\n0.747072 0.500000 0.500000 O\n0.249343 0.249343 0.249953 O\n0.249343 0.249343 0.750047 O\n0.249343 0.750657 0.249953 O\n0.249343 0.750657 0.750047 O\n0.750657 0.249343 0.249953 O\n0.750657 0.249343 0.750047 O\n0.750657 0.750657 0.249953 O\n0.750657 0.750657 0.750047 O\n0.000000 0.000000 0.257960 O\n0.000000 0.000000 0.742040 O\n0.000000 0.500000 0.251273 O\n0.000000 0.500000 0.748727 O\n0.500000 0.000000 0.251273 O\n0.500000 0.000000 0.748727 O\n0.500000 0.500000 0.250161 O\n0.500000 0.500000 0.749839 O\n0.000000 0.270807 0.000000 O\n0.000000 0.267629 0.500000 O\n0.000000 0.729193 0.000000 O\n0.000000 0.732371 0.500000 O\n0.500000 0.254009 0.000000 O\n0.500000 0.252928 0.500000 O\n0.500000 0.745991 0.000000 O\n0.500000 0.747072 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Sr",
"density": 3.7028545674147817,
"density_atomic": 0.09902726614701808,
"volume": 646.2866490223428,
"volume_molar": 6.0812955808144755,
"formula_full": "Sr1 Mg30 Cd1 O32",
"formula_reduced": "SrMg30CdO32",
"formula_anonymous": "ABC30D32",
"energy": -397.49645161,
"energy_per_atom": -6.21088205640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.51245161,
"band_gap": 3.2915,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.953000Z",
"spacegroup": 123
},
{
"id": "mp-1094043",
"created_at": "2022-09-04T14:39:34.911859Z",
"structure_string": "Ti5 In1 S8\n1.0\n1.704862 8.945790 0.000000\n-1.704862 8.945790 0.000000\n0.000000 2.180368 8.601175\nTi In S\n5 1 8\ndirect\n0.500000 0.500000 0.500000 Ti\n0.207231 0.207231 0.152214 Ti\n0.792769 0.792769 0.847786 Ti\n0.841252 0.841252 0.492694 Ti\n0.158748 0.158748 0.507306 Ti\n0.000000 0.000000 0.000000 In\n0.337420 0.337420 0.999152 S\n0.662580 0.662580 0.000848 S\n0.740611 0.740611 0.334512 S\n0.259389 0.259389 0.665488 S\n0.412532 0.412532 0.323534 S\n0.587468 0.587468 0.676466 S\n0.075602 0.075602 0.331277 S\n0.924398 0.924398 0.668723 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ti",
"In",
"S"
],
"chemical_system": "In-S-Ti",
"density": 3.8651122111821428,
"density_atomic": 0.05336202798513849,
"volume": 262.3588444558188,
"volume_molar": 11.285442078170616,
"formula_full": "Ti5 In1 S8",
"formula_reduced": "Ti5InS8",
"formula_anonymous": "AB5C8",
"energy": -97.53916184,
"energy_per_atom": -6.967082988571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.51516184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5857508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.953000Z",
"spacegroup": 12
},
{
"id": "mp-13116",
"created_at": "2022-09-04T14:39:20.936608Z",
"structure_string": "Ni1 N1\n1.0\n0.000000 2.157513 2.157513\n2.157513 0.000000 2.157513\n2.157513 2.157513 0.000000\nNi N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ni",
"N"
],
"chemical_system": "N-Ni",
"density": 6.010268119087249,
"density_atomic": 0.09957257453838984,
"volume": 20.085852045825202,
"volume_molar": 6.047991415224667,
"formula_full": "Ni1 N1",
"formula_reduced": "NiN",
"formula_anonymous": "AB",
"energy": -13.61039084,
"energy_per_atom": -6.80519542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.24939084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0116543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.954000Z",
"spacegroup": 216
},
{
"id": "mp-16956",
"created_at": "2022-09-04T14:39:32.931647Z",
"structure_string": "Na6 Sc4 P6 O24\n1.0\n4.510847 7.779139 0.000000\n-4.510847 7.779139 0.000000\n0.000000 5.077281 7.696201\nNa Sc P O\n6 4 6 24\ndirect\n0.959388 0.662693 0.559951 Na\n0.662693 0.959388 0.059951 Na\n0.396044 0.617430 0.235520 Na\n0.617430 0.396044 0.735520 Na\n0.097012 0.246070 0.321252 Na\n0.246070 0.097012 0.821252 Na\n0.145490 0.651547 0.055475 Sc\n0.651547 0.145490 0.555475 Sc\n0.845016 0.350608 0.952647 Sc\n0.350608 0.845016 0.452647 Sc\n0.467617 0.247920 0.241411 P\n0.247920 0.467617 0.741411 P\n0.530947 0.749932 0.762208 P\n0.749932 0.530947 0.262208 P\n0.046796 0.957771 0.250646 P\n0.957771 0.046796 0.750646 P\n0.219832 0.942357 0.264712 O\n0.942357 0.219832 0.764712 O\n0.775510 0.077203 0.742185 O\n0.077203 0.775510 0.242185 O\n0.624812 0.259331 0.065869 O\n0.259331 0.624812 0.565869 O\n0.372299 0.739044 0.935124 O\n0.739044 0.372299 0.435124 O\n0.514998 0.248135 0.381467 O\n0.248135 0.514998 0.881467 O\n0.486905 0.742557 0.623239 O\n0.742557 0.486905 0.123239 O\n0.431149 0.074680 0.293993 O\n0.074680 0.431149 0.793993 O\n0.558237 0.928792 0.704614 O\n0.928792 0.558237 0.204614 O\n0.293394 0.413913 0.218034 O\n0.413913 0.293394 0.718034 O\n0.706984 0.586495 0.783221 O\n0.586495 0.706984 0.283221 O\n0.010362 0.116506 0.086715 O\n0.116506 0.010362 0.586715 O\n0.988685 0.886339 0.916518 O\n0.886339 0.988685 0.416518 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Sc",
"P",
"O"
],
"chemical_system": "Na-O-P-Sc",
"density": 2.7287621694627027,
"density_atomic": 0.07405663346589189,
"volume": 540.1271719760623,
"volume_molar": 8.131804644851435,
"formula_full": "Na6 Sc4 P6 O24",
"formula_reduced": "Na3Sc2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -307.50985878,
"energy_per_atom": -7.6877464695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.02185878,
"band_gap": 4.299,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.954000Z",
"spacegroup": 9
},
{
"id": "mp-1198294",
"created_at": "2022-09-04T14:39:26.202474Z",
"structure_string": "Dy8 B24 Os4\n1.0\n3.664702 0.000000 0.000000\n0.000000 9.167891 0.000000\n0.000000 0.000000 11.544070\nDy B Os\n8 24 4\ndirect\n0.000000 0.322233 0.413614 Dy\n0.000000 0.677767 0.586386 Dy\n0.000000 0.822233 0.086386 Dy\n0.000000 0.177767 0.913614 Dy\n0.000000 0.944918 0.373365 Dy\n0.000000 0.055082 0.626635 Dy\n0.000000 0.444918 0.126635 Dy\n0.000000 0.555082 0.873365 Dy\n0.500000 0.554281 0.432986 B\n0.500000 0.445719 0.567014 B\n0.500000 0.054281 0.067014 B\n0.500000 0.945719 0.932986 B\n0.500000 0.748272 0.420499 B\n0.500000 0.251728 0.579501 B\n0.500000 0.248272 0.079501 B\n0.500000 0.751728 0.920499 B\n0.500000 0.791431 0.267620 B\n0.500000 0.208569 0.732380 B\n0.500000 0.291431 0.232380 B\n0.500000 0.708569 0.767620 B\n0.500000 0.632763 0.185762 B\n0.500000 0.367237 0.814238 B\n0.500000 0.132763 0.314238 B\n0.500000 0.867237 0.685762 B\n0.500000 0.984404 0.213074 B\n0.500000 0.015596 0.786926 B\n0.500000 0.484404 0.286926 B\n0.500000 0.515596 0.713074 B\n0.500000 0.611189 0.030834 B\n0.500000 0.388811 0.969166 B\n0.500000 0.111188 0.469166 B\n0.500000 0.888811 0.530834 B\n0.000000 0.638248 0.321612 Os\n0.000000 0.361752 0.678388 Os\n0.000000 0.138248 0.178388 Os\n0.000000 0.861752 0.821612 Os\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Dy",
"B",
"Os"
],
"chemical_system": "B-Dy-Os",
"density": 9.934405929515698,
"density_atomic": 0.09281869174356866,
"volume": 387.85291328451,
"volume_molar": 6.488068994376092,
"formula_full": "Dy8 B24 Os4",
"formula_reduced": "Dy2B6Os",
"formula_anonymous": "AB2C6",
"energy": -265.60898209,
"energy_per_atom": -7.378027280277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.60898209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001473,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.955000Z",
"spacegroup": 55
},
{
"id": "mp-2520",
"created_at": "2022-09-04T14:39:44.359157Z",
"structure_string": "Tm1 Sb1\n1.0\n0.000000 3.068544 3.068544\n3.068544 0.000000 3.068544\n3.068544 3.068544 0.000000\nTm Sb\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tm",
"Sb"
],
"chemical_system": "Sb-Tm",
"density": 8.35330652870044,
"density_atomic": 0.03461010643772044,
"volume": 57.78658911664787,
"volume_molar": 17.399948685036875,
"formula_full": "Tm1 Sb1",
"formula_reduced": "TmSb",
"formula_anonymous": "AB",
"energy": -10.91667602,
"energy_per_atom": -5.45833801,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.72467602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.958000Z",
"spacegroup": 225
},
{
"id": "mp-759439",
"created_at": "2022-09-04T14:39:11.430208Z",
"structure_string": "Li4 Fe16 P12 O48\n1.0\n6.466090 0.000000 0.000000\n0.000000 9.355516 0.000000\n0.000000 0.170318 14.926241\nLi Fe P O\n4 16 12 48\ndirect\n0.000000 0.163093 0.155175 Li\n0.500000 0.336002 0.322099 Li\n0.500000 0.335089 0.656012 Li\n0.500000 0.330289 0.996255 Li\n0.756885 0.020115 0.665488 Fe\n0.758557 0.006046 0.001017 Fe\n0.763072 0.004301 0.335059 Fe\n0.241443 0.006046 0.001017 Fe\n0.236928 0.004301 0.335059 Fe\n0.243115 0.020115 0.665488 Fe\n0.237807 0.498888 0.163034 Fe\n0.762193 0.498888 0.163034 Fe\n0.235310 0.482985 0.488697 Fe\n0.245030 0.488218 0.835726 Fe\n0.764690 0.482985 0.488697 Fe\n0.754970 0.488218 0.835726 Fe\n0.000000 0.651318 0.676424 Fe\n0.500000 0.852089 0.842072 Fe\n0.500000 0.858214 0.501937 Fe\n0.500000 0.844015 0.174974 Fe\n0.500000 0.179216 0.160205 P\n0.500000 0.174392 0.488714 P\n0.500000 0.174493 0.825183 P\n0.000000 0.324505 0.321259 P\n0.000000 0.328208 0.657501 P\n0.000000 0.320802 0.993351 P\n0.500000 0.674865 0.346799 P\n0.500000 0.674913 0.010853 P\n0.500000 0.684358 0.674899 P\n0.000000 0.820170 0.172559 P\n0.000000 0.816565 0.840074 P\n0.000000 0.825353 0.509490 P\n0.304194 0.114314 0.117536 O\n0.305694 0.109480 0.783116 O\n0.305827 0.106567 0.448496 O\n0.694173 0.106567 0.448496 O\n0.694306 0.109480 0.783116 O\n0.695806 0.114314 0.117536 O\n0.500000 0.141076 0.262461 O\n0.500000 0.143075 0.592950 O\n0.500000 0.137412 0.928372 O\n0.000000 0.158197 0.301470 O\n0.000000 0.153946 0.985768 O\n0.000000 0.163603 0.647950 O\n0.500000 0.344195 0.139352 O\n0.500000 0.340021 0.467733 O\n0.500000 0.341580 0.805253 O\n0.000000 0.361800 0.422213 O\n0.000000 0.361410 0.094934 O\n0.000000 0.382426 0.756113 O\n0.200561 0.377339 0.949409 O\n0.200620 0.383781 0.277965 O\n0.198441 0.389581 0.611877 O\n0.801559 0.389581 0.611877 O\n0.799439 0.377339 0.949409 O\n0.799380 0.383781 0.277965 O\n0.302879 0.617282 0.053277 O\n0.303194 0.618581 0.390630 O\n0.304850 0.617563 0.718833 O\n0.697121 0.617282 0.053277 O\n0.696806 0.618581 0.390630 O\n0.695150 0.617563 0.718833 O\n0.500000 0.646394 0.243076 O\n0.500000 0.647056 0.906346 O\n0.500000 0.660246 0.572997 O\n0.000000 0.656556 0.183037 O\n0.000000 0.649878 0.843559 O\n0.000000 0.659099 0.533066 O\n0.500000 0.848723 0.698945 O\n0.500000 0.846123 0.027455 O\n0.500000 0.845459 0.361504 O\n0.000000 0.860506 0.737814 O\n0.000000 0.868190 0.410334 O\n0.000000 0.881454 0.075614 O\n0.802769 0.875121 0.886089 O\n0.197231 0.875121 0.886089 O\n0.800986 0.883338 0.557363 O\n0.801576 0.880045 0.220981 O\n0.198424 0.880045 0.220981 O\n0.199014 0.883338 0.557363 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.7901341146700527,
"density_atomic": 0.08859925019046072,
"volume": 902.9421787207565,
"volume_molar": 6.79705612299684,
"formula_full": "Li4 Fe16 P12 O48",
"formula_reduced": "LiFe4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -630.41627161,
"energy_per_atom": -7.880203395124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.34427161,
"band_gap": 2.9119,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.959000Z",
"spacegroup": 6
},
{
"id": "mp-1043725",
"created_at": "2022-09-04T14:39:39.215142Z",
"structure_string": "Mg4 Ti4 Bi4 O20\n1.0\n10.852187 0.000000 0.000000\n0.000000 5.371986 0.000000\n0.000000 2.958051 7.902739\nMg Ti Bi O\n4 4 4 20\ndirect\n0.090297 0.538703 0.832061 Mg\n0.909703 0.461297 0.167939 Mg\n0.590297 0.461297 0.667939 Mg\n0.409703 0.538703 0.332061 Mg\n0.378670 0.146545 0.047550 Ti\n0.621330 0.853455 0.952450 Ti\n0.878670 0.853455 0.452450 Ti\n0.121330 0.146545 0.547550 Ti\n0.895535 0.041149 0.841200 Bi\n0.104465 0.958851 0.158800 Bi\n0.604465 0.041149 0.341200 Bi\n0.395535 0.958851 0.658800 Bi\n0.957974 0.844065 0.655194 O\n0.046381 0.312211 0.681055 O\n0.801908 0.176136 0.325913 O\n0.465261 0.749604 0.493679 O\n0.727982 0.694845 0.515603 O\n0.772018 0.694845 0.015603 O\n0.453619 0.312211 0.181055 O\n0.546381 0.687789 0.818945 O\n0.534739 0.250396 0.506321 O\n0.457974 0.155935 0.844806 O\n0.272018 0.305155 0.484397 O\n0.042026 0.155935 0.344806 O\n0.542026 0.844065 0.155194 O\n0.227982 0.305155 0.984397 O\n0.965261 0.250396 0.006321 O\n0.034739 0.749604 0.993679 O\n0.198092 0.823864 0.674087 O\n0.953619 0.687789 0.318945 O\n0.301908 0.823864 0.174087 O\n0.698092 0.176136 0.825913 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Ti",
"density": 5.206743776874384,
"density_atomic": 0.06945766807072629,
"volume": 460.7122710686966,
"volume_molar": 8.67023170698427,
"formula_full": "Mg4 Ti4 Bi4 O20",
"formula_reduced": "MgTiBiO5",
"formula_anonymous": "ABCD5",
"energy": -235.22894022,
"energy_per_atom": -7.350904381875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.48894022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.959000Z",
"spacegroup": 14
},
{
"id": "mp-1281871",
"created_at": "2022-09-04T14:39:40.790828Z",
"structure_string": "K4 Co4 O8\n1.0\n-1.907907 -6.212258 0.008548\n6.464439 -0.269624 0.495688\n1.423820 -2.140487 6.438480\nK Co O\n4 4 8\ndirect\n0.729155 0.653471 0.734680 K\n0.229139 0.653520 0.734777 K\n0.270869 0.346482 0.265221 K\n0.770836 0.346538 0.265320 K\n0.919514 0.890227 0.211254 Co\n0.080446 0.109777 0.788828 Co\n0.419538 0.890189 0.211214 Co\n0.580502 0.109799 0.788703 Co\n0.045576 0.206525 0.025650 O\n0.545607 0.206476 0.025608 O\n0.954388 0.793511 0.974399 O\n0.454429 0.793481 0.974342 O\n0.884012 0.181476 0.647015 O\n0.383995 0.181504 0.647032 O\n0.116017 0.818502 0.352967 O\n0.615976 0.818521 0.352988 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Co",
"O"
],
"chemical_system": "Co-K-O",
"density": 3.382347739471255,
"density_atomic": 0.06265916475357619,
"volume": 255.34971720297023,
"volume_molar": 9.6109496251405,
"formula_full": "K4 Co4 O8",
"formula_reduced": "KCoO2",
"formula_anonymous": "ABC2",
"energy": -95.57395353,
"energy_per_atom": -5.973372095625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.52595353,
"band_gap": 1.1848,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.963000Z",
"spacegroup": 12
},
{
"id": "mp-1223805",
"created_at": "2022-09-04T14:39:13.898700Z",
"structure_string": "Ho1 Co1 C1\n1.0\n0.000000 0.000000 3.524482\n3.533106 0.000000 0.000000\n0.000000 3.601350 0.000000\nHo Co C\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 C\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ho",
"Co",
"C"
],
"chemical_system": "C-Co-Ho",
"density": 8.733981554840776,
"density_atomic": 0.06689658681429589,
"volume": 44.845337301407675,
"volume_molar": 9.002164455291853,
"formula_full": "Ho1 Co1 C1",
"formula_reduced": "HoCoC",
"formula_anonymous": "ABC",
"energy": -21.72716388,
"energy_per_atom": -7.242387959999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.72716388,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0234386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.964000Z",
"spacegroup": 123
},
{
"id": "mp-695515",
"created_at": "2022-09-04T14:39:39.508564Z",
"structure_string": "Na13 Zr8 Si9 P3 O48\n1.0\n9.192073 0.000000 0.000000\n-4.562073 7.984234 0.000000\n-4.468987 -2.623371 15.377122\nNa Zr Si P O\n13 8 9 3 48\ndirect\n0.296927 0.743416 0.798894 Na\n0.096437 0.366514 0.599006 Na\n0.998593 0.997788 0.502880 Na\n0.597768 0.481246 0.869020 Na\n0.302892 0.244085 0.293919 Na\n0.394012 0.010692 0.630459 Na\n0.011503 0.562228 0.011358 Na\n0.915761 0.170683 0.916120 Na\n0.601193 0.983358 0.370319 Na\n0.705375 0.750378 0.696569 Na\n0.384382 0.510060 0.122289 Na\n0.906697 0.642248 0.405780 Na\n0.714881 0.258058 0.195485 Na\n0.153545 0.072872 0.721747 Zr\n0.644874 0.823061 0.972761 Zr\n0.158004 0.575309 0.221217 Zr\n0.358825 0.686830 0.530491 Zr\n0.641918 0.317104 0.472874 Zr\n0.849138 0.425309 0.776986 Zr\n0.346831 0.175290 0.032379 Zr\n0.853186 0.930551 0.277160 Zr\n0.249403 0.413489 0.880726 Si\n0.039563 0.670203 0.622388 Si\n0.461990 0.375216 0.629220 Si\n0.537068 0.127404 0.874002 Si\n0.246271 0.912143 0.380670 Si\n0.041276 0.173806 0.123008 Si\n0.753399 0.087600 0.618656 Si\n0.465020 0.878189 0.130259 Si\n0.539441 0.625346 0.371825 Si\n0.960235 0.830727 0.877889 P\n0.960255 0.329553 0.376709 P\n0.752328 0.586785 0.119520 P\n0.114615 0.954861 0.958017 O\n0.999951 0.597158 0.711151 O\n0.070825 0.425918 0.856996 O\n0.262701 0.337603 0.972122 O\n0.111479 0.451613 0.458738 O\n0.423303 0.600734 0.887416 O\n0.234733 0.285073 0.804119 O\n0.065887 0.860024 0.624063 O\n0.001987 0.098208 0.211477 O\n0.430893 0.530413 0.601332 O\n0.273897 0.214856 0.633266 O\n0.479691 0.194794 0.945546 O\n0.783576 0.814742 0.877718 O\n0.066666 0.922047 0.359049 O\n0.377129 0.052546 0.779283 O\n0.623328 0.450017 0.722942 O\n0.223095 0.676590 0.623635 O\n0.513985 0.299149 0.557752 O\n0.262069 0.838918 0.472928 O\n0.723261 0.289615 0.868457 O\n0.569048 0.969334 0.897948 O\n0.419113 0.098405 0.385713 O\n0.228376 0.779556 0.305378 O\n0.940094 0.652935 0.877766 O\n0.056212 0.359809 0.124299 O\n0.762380 0.214029 0.694350 O\n0.581985 0.899817 0.613169 O\n0.445483 0.040295 0.104420 O\n0.279100 0.715285 0.134663 O\n0.737804 0.159781 0.526194 O\n0.484382 0.696612 0.443204 O\n0.783517 0.317857 0.373151 O\n0.377476 0.554100 0.277855 O\n0.625598 0.946364 0.224100 O\n0.932147 0.077452 0.643009 O\n0.234006 0.200777 0.126147 O\n0.517827 0.802523 0.058722 O\n0.727007 0.785778 0.366930 O\n0.568084 0.466258 0.395424 O\n0.995149 0.898633 0.793642 O\n0.937259 0.149755 0.377260 O\n0.767492 0.710868 0.191421 O\n0.588115 0.410005 0.115750 O\n0.877953 0.539280 0.536413 O\n0.729406 0.648081 0.031210 O\n0.915686 0.566932 0.143445 O\n0.001988 0.398343 0.293875 O\n0.881254 0.040219 0.037455 O\n",
"nsites": 81,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.1521861633427988,
"density_atomic": 0.07177335334376299,
"volume": 1128.5525369289269,
"volume_molar": 8.390496583260612,
"formula_full": "Na13 Zr8 Si9 P3 O48",
"formula_reduced": "Na13Zr8Si9(PO16)3",
"formula_anonymous": "A3B8C9D13E48",
"energy": -642.05900967,
"energy_per_atom": -7.9266544403703705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.08300967,
"band_gap": 4.418699999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.965000Z",
"spacegroup": 1
}
]
}