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=created_at&page=10221",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10219",
"results": [
{
"id": "mp-540652",
"created_at": "2022-09-04T14:46:59.736026Z",
"structure_string": "Ba8 Fe8 F40\n1.0\n-7.620554 7.620554 3.890742\n7.620554 -7.620554 3.890742\n7.620554 7.620554 -3.890742\nBa Fe F\n8 8 40\ndirect\n0.772914 0.045737 0.831760 Ba\n0.045737 0.213978 0.272823 Ba\n0.941154 0.772914 0.727177 Ba\n0.213978 0.941154 0.168240 Ba\n0.423603 0.737905 0.178339 Ba\n0.737905 0.559566 0.314302 Ba\n0.245264 0.423603 0.685698 Ba\n0.559566 0.245264 0.821661 Ba\n0.736694 0.736694 0.000000 Fe\n0.240589 0.240589 0.000000 Fe\n0.986699 0.486699 0.500000 Fe\n0.486699 0.986699 0.500000 Fe\n0.810039 0.326159 0.150324 Fe\n0.326159 0.175835 0.516120 Fe\n0.659715 0.810038 0.483880 Fe\n0.175835 0.659715 0.849676 Fe\n0.988551 0.988551 0.000000 F\n0.488498 0.488498 0.000000 F\n0.704578 0.867915 0.075331 F\n0.867915 0.792583 0.163336 F\n0.629247 0.704578 0.836664 F\n0.792583 0.629247 0.924669 F\n0.181242 0.346369 0.071522 F\n0.346369 0.274847 0.165127 F\n0.109721 0.181242 0.834873 F\n0.274847 0.109721 0.928478 F\n0.736822 0.236822 0.500000 F\n0.236822 0.736822 0.500000 F\n0.869187 0.433401 0.331026 F\n0.433401 0.102376 0.564214 F\n0.538162 0.869187 0.435786 F\n0.102376 0.538162 0.668974 F\n0.379315 0.921750 0.323719 F\n0.921750 0.598031 0.542436 F\n0.055595 0.379315 0.457564 F\n0.598031 0.055595 0.676281 F\n0.567721 0.220379 0.136677 F\n0.220379 0.083702 0.652658 F\n0.431044 0.567721 0.347342 F\n0.083702 0.431044 0.863323 F\n0.912622 0.561559 0.142797 F\n0.561559 0.418763 0.648937 F\n0.769825 0.912622 0.351063 F\n0.418763 0.769825 0.857203 F\n0.719399 0.108940 0.185947 F\n0.108940 0.922993 0.389542 F\n0.533451 0.719399 0.610458 F\n0.922993 0.533451 0.814053 F\n0.062447 0.450442 0.190335 F\n0.450442 0.260107 0.387995 F\n0.872112 0.062447 0.612005 F\n0.260107 0.872112 0.809665 F\n0.739545 0.225380 0.972861 F\n0.225380 0.252519 0.485835 F\n0.766684 0.739545 0.514165 F\n0.252519 0.766684 0.027139 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"F"
],
"chemical_system": "Ba-F-Fe",
"density": 4.235584187298914,
"density_atomic": 0.06196158416216453,
"volume": 903.7858014320292,
"volume_molar": 9.719152344844803,
"formula_full": "Ba8 Fe8 F40",
"formula_reduced": "BaFeF5",
"formula_anonymous": "ABC5",
"energy": -346.26506813000003,
"energy_per_atom": -6.183304788035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.73706813,
"band_gap": 3.5907,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9982217,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.428000Z",
"spacegroup": 79
},
{
"id": "mp-1104286",
"created_at": "2022-09-04T14:46:59.736454Z",
"structure_string": "Ge12 Rh3\n1.0\n3.151400 -5.458386 0.000000\n3.151400 5.458386 0.000000\n0.000000 0.000000 7.971146\nGe Rh\n12 3\ndirect\n0.075545 0.000000 0.333333 Ge\n0.924455 0.924455 0.000000 Ge\n0.000000 0.075545 0.666667 Ge\n0.613755 0.000000 0.333333 Ge\n0.386245 0.386245 0.000000 Ge\n0.000000 0.613755 0.666667 Ge\n0.265447 0.777277 0.110382 Ge\n0.511829 0.734553 0.777049 Ge\n0.222723 0.488171 0.443715 Ge\n0.734553 0.511829 0.222951 Ge\n0.777277 0.265447 0.889618 Ge\n0.488171 0.222723 0.556285 Ge\n0.317926 0.000000 0.833333 Rh\n0.682074 0.682074 0.500000 Rh\n0.000000 0.317926 0.166667 Rh\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh",
"density": 7.147570967014771,
"density_atomic": 0.054698160919225754,
"volume": 274.23225475808783,
"volume_molar": 11.009768260569231,
"formula_full": "Ge12 Rh3",
"formula_reduced": "Ge4Rh",
"formula_anonymous": "AB4",
"energy": -80.42591714,
"energy_per_atom": -5.361727809333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.42591714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.573000Z",
"spacegroup": 152
},
{
"id": "mp-1077403",
"created_at": "2022-09-04T14:46:59.736572Z",
"structure_string": "Sr2 Co2 O2\n1.0\n4.318316 -7.479542 0.000000\n4.318316 7.479542 0.000000\n0.000000 0.000000 7.015163\nSr Co O\n2 2 2\ndirect\n0.333333 0.666667 0.250000 Sr\n0.666667 0.333333 0.750000 Sr\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 1.1912853838744237,
"density_atomic": 0.01324018531263981,
"volume": 453.16586273698675,
"volume_molar": 45.483810217149546,
"formula_full": "Sr2 Co2 O2",
"formula_reduced": "SrCoO",
"formula_anonymous": "ABC",
"energy": -26.92622636,
"energy_per_atom": -4.487704393333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.27622636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6553499,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.987000Z",
"spacegroup": 194
},
{
"id": "mp-1227150",
"created_at": "2022-09-04T14:46:59.738004Z",
"structure_string": "Ca4 As12 F60\n1.0\n10.302916 0.000000 0.000000\n0.000000 10.659221 0.000000\n0.000000 0.000000 11.205096\nCa As F\n4 12 60\ndirect\n0.999800 0.128297 0.871281 Ca\n0.000200 0.628297 0.628719 Ca\n0.499800 0.371703 0.128719 Ca\n0.500200 0.871703 0.371281 Ca\n0.755630 0.067003 0.156629 As\n0.244370 0.567003 0.343371 As\n0.255630 0.432997 0.843371 As\n0.744370 0.932997 0.656629 As\n0.744265 0.433035 0.843519 As\n0.255735 0.933035 0.656481 As\n0.244265 0.066965 0.156481 As\n0.755735 0.566965 0.343519 As\n0.984855 0.753107 0.989529 As\n0.015145 0.253107 0.510471 As\n0.484855 0.746893 0.010471 As\n0.515145 0.246893 0.489529 As\n0.648256 0.002815 0.268344 F\n0.351744 0.502815 0.231656 F\n0.148256 0.497185 0.731656 F\n0.851744 0.997185 0.768344 F\n0.851510 0.497413 0.732086 F\n0.148490 0.997413 0.767914 F\n0.351510 0.002587 0.267914 F\n0.648490 0.502587 0.232086 F\n0.853819 0.934175 0.167889 F\n0.146181 0.434175 0.332111 F\n0.353819 0.565825 0.832111 F\n0.646181 0.065825 0.667889 F\n0.646794 0.565972 0.832921 F\n0.353206 0.065972 0.667079 F\n0.146794 0.934028 0.167079 F\n0.853206 0.434028 0.332921 F\n0.651470 0.203207 0.148437 F\n0.348530 0.703207 0.351563 F\n0.151470 0.296793 0.851563 F\n0.848530 0.796793 0.648437 F\n0.848082 0.296885 0.851457 F\n0.151918 0.796885 0.648543 F\n0.348082 0.203115 0.148543 F\n0.651918 0.703115 0.351457 F\n0.007672 0.915368 0.952004 F\n0.992328 0.415368 0.547996 F\n0.507672 0.584632 0.047996 F\n0.492328 0.084632 0.452004 F\n0.007464 0.702212 0.837741 F\n0.992536 0.202212 0.662259 F\n0.507464 0.797788 0.162259 F\n0.492536 0.297788 0.337741 F\n0.844760 0.143720 0.266202 F\n0.155240 0.643720 0.233798 F\n0.344760 0.356280 0.733798 F\n0.655240 0.856280 0.766202 F\n0.655452 0.356257 0.733177 F\n0.344548 0.856257 0.766823 F\n0.155452 0.143743 0.266823 F\n0.844548 0.643743 0.233177 F\n0.660414 0.999026 0.044692 F\n0.339586 0.499026 0.455308 F\n0.160414 0.500974 0.955308 F\n0.839586 0.000974 0.544692 F\n0.840232 0.499704 0.955880 F\n0.159768 0.999704 0.544120 F\n0.340232 0.000296 0.044120 F\n0.659768 0.500296 0.455880 F\n0.858124 0.133703 0.042846 F\n0.141876 0.633703 0.457154 F\n0.358124 0.366297 0.957154 F\n0.641876 0.866297 0.542846 F\n0.641885 0.365920 0.956815 F\n0.358115 0.865920 0.543185 F\n0.141885 0.134080 0.043185 F\n0.858115 0.634080 0.456815 F\n0.816303 0.760246 0.977802 F\n0.183697 0.260245 0.522198 F\n0.316303 0.739754 0.022198 F\n0.683697 0.239754 0.477802 F\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Ca",
"As",
"F"
],
"chemical_system": "As-Ca-F",
"density": 2.967751307317477,
"density_atomic": 0.06176072491985692,
"volume": 1230.55550430505,
"volume_molar": 9.750761131470783,
"formula_full": "Ca4 As12 F60",
"formula_reduced": "CaAs3F15",
"formula_anonymous": "AB3C15",
"energy": -388.1543201500001,
"energy_per_atom": -5.107293686184212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.43432015,
"band_gap": 5.0163,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.245000Z",
"spacegroup": 19
},
{
"id": "mp-1234624",
"created_at": "2022-09-04T14:46:59.739080Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.679328 -0.039809 -0.020411\n4.341880 -7.608855 -0.009969\n4.336054 -2.561141 -7.144766\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.627152 0.126130 0.124346 Mg\n0.072045 0.642688 0.643202 Ti\n0.452945 0.849330 0.847937 Ti\n0.905600 0.365546 0.365152 Ti\n0.024822 0.990968 0.990350 Fe\n0.497577 0.501239 0.502015 Fe\n0.268276 0.238871 0.243709 Co\n0.265708 0.246393 0.542446 P\n0.262564 0.945114 0.244989 P\n0.264902 0.544087 0.946992 P\n0.765137 0.453285 0.035381 P\n0.766366 0.034421 0.747131 P\n0.763486 0.746760 0.453580 P\n0.087127 0.111101 0.303471 O\n0.088700 0.495166 0.113525 O\n0.089085 0.306110 0.492536 O\n0.250056 0.083637 0.732780 O\n0.437604 0.192933 0.375742 O\n0.277842 0.406249 0.562783 O\n0.246789 0.932284 0.082901 O\n0.274230 0.754201 0.406500 O\n0.586898 0.605029 0.986435 O\n0.276219 0.563629 0.754885 O\n0.804050 0.259322 0.041680 O\n0.587128 0.986708 0.823057 O\n0.436442 0.993842 0.189509 O\n0.250305 0.734953 0.931190 O\n0.730571 0.444414 0.234113 O\n0.437230 0.378041 0.996706 O\n0.731598 0.233669 0.592897 O\n0.806547 0.040225 0.896769 O\n0.725770 0.592257 0.446813 O\n0.585828 0.823589 0.603648 O\n0.803394 0.895912 0.258819 O\n0.937296 0.659168 0.514458 O\n0.939125 0.513269 0.889084 O\n0.939207 0.888036 0.661040 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.2097110098845643,
"density_atomic": 0.0787339093341307,
"volume": 469.9372902084606,
"volume_molar": 7.648725702725188,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -299.95369787,
"energy_per_atom": -8.106856699189189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.31569787,
"band_gap": 0.1628000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.928000Z",
"spacegroup": 1
},
{
"id": "mp-770885",
"created_at": "2022-09-04T14:46:59.740298Z",
"structure_string": "Li12 Fe4 O12\n1.0\n11.276197 0.000000 0.000000\n0.000000 5.415262 0.000000\n0.000000 2.992994 4.879278\nLi Fe O\n12 4 12\ndirect\n0.239749 0.453538 0.710861 Li\n0.494414 0.506139 0.764511 Li\n0.994414 0.493861 0.735489 Li\n0.739749 0.546462 0.789139 Li\n0.623739 0.919386 0.338813 Li\n0.123739 0.080614 0.161187 Li\n0.876261 0.919386 0.838813 Li\n0.376261 0.080614 0.661187 Li\n0.260251 0.453538 0.210861 Li\n0.005586 0.506139 0.264511 Li\n0.505586 0.493861 0.235489 Li\n0.760251 0.546462 0.289139 Li\n0.360469 0.930662 0.234744 Fe\n0.860469 0.069338 0.265256 Fe\n0.139531 0.930662 0.734744 Fe\n0.639531 0.069338 0.765256 Fe\n0.368916 0.521424 0.450985 O\n0.988885 0.822178 0.345017 O\n0.749145 0.974597 0.061614 O\n0.131084 0.521424 0.950985 O\n0.249145 0.025403 0.438386 O\n0.511115 0.822178 0.845017 O\n0.488885 0.177822 0.154983 O\n0.750855 0.974597 0.561614 O\n0.868916 0.478576 0.049015 O\n0.250855 0.025403 0.938386 O\n0.011115 0.177822 0.654983 O\n0.631084 0.478576 0.549015 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 2.779202037913432,
"density_atomic": 0.09397673238619757,
"volume": 297.94609036770873,
"volume_molar": 6.408118911021508,
"formula_full": "Li12 Fe4 O12",
"formula_reduced": "Li3FeO3",
"formula_anonymous": "AB3C3",
"energy": -170.63833685,
"energy_per_atom": -6.0942263160714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.37033685,
"band_gap": 2.1721,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9964566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.734000Z",
"spacegroup": 14
},
{
"id": "mp-693600",
"created_at": "2022-09-04T14:46:59.740974Z",
"structure_string": "Ba4 La12 Mg8 Ti6 W2 O48\n1.0\n2.792211 5.182736 0.000000\n-2.792211 5.182736 0.000000\n0.000000 0.236730 37.763400\nBa La Mg Ti W O\n4 12 8 6 2 48\ndirect\n0.660937 0.660937 0.968698 Ba\n0.011195 0.011195 0.093557 Ba\n0.339063 0.339063 0.031302 Ba\n0.988805 0.988805 0.906443 Ba\n0.892730 0.892730 0.216557 La\n0.083786 0.083786 0.347450 La\n0.382622 0.382622 0.138605 La\n0.229590 0.229590 0.462642 La\n0.494664 0.494664 0.295110 La\n0.352552 0.352552 0.584182 La\n0.647448 0.647448 0.415818 La\n0.505336 0.505336 0.704890 La\n0.770410 0.770410 0.537358 La\n0.617378 0.617378 0.861395 La\n0.916214 0.916214 0.652550 La\n0.107270 0.107270 0.783443 La\n0.194055 0.194055 0.261091 Mg\n0.151878 0.151878 0.186165 Mg\n0.000000 0.000000 0.000000 Mg\n0.380119 0.380119 0.378763 Mg\n0.805945 0.805945 0.738909 Mg\n0.500000 0.500000 0.500000 Mg\n0.848122 0.848122 0.813835 Mg\n0.619881 0.619881 0.621237 Mg\n0.610719 0.610719 0.197333 Ti\n0.798059 0.798059 0.315406 Ti\n0.934190 0.934190 0.442422 Ti\n0.065810 0.065810 0.557578 Ti\n0.201941 0.201941 0.684594 Ti\n0.389281 0.389281 0.802667 Ti\n0.323772 0.323772 0.936405 W\n0.676228 0.676228 0.063595 W\n0.655993 0.172125 0.966253 O\n0.823777 0.823777 0.032473 O\n0.172125 0.655993 0.966253 O\n0.827875 0.344007 0.033747 O\n0.991416 0.499269 0.092036 O\n0.176223 0.176223 0.967527 O\n0.775136 0.775136 0.167016 O\n0.344007 0.827875 0.033747 O\n0.499269 0.991416 0.092036 O\n0.782207 0.280133 0.167314 O\n0.969960 0.445613 0.221487 O\n0.509305 0.509305 0.092589 O\n0.927214 0.927214 0.280115 O\n0.280133 0.782207 0.167314 O\n0.445613 0.969960 0.221487 O\n0.928327 0.431500 0.297484 O\n0.132716 0.644001 0.341238 O\n0.475357 0.475357 0.231547 O\n0.098489 0.098489 0.406481 O\n0.431500 0.928327 0.297484 O\n0.644001 0.132716 0.341238 O\n0.092739 0.593305 0.416045 O\n0.293249 0.791963 0.464085 O\n0.611539 0.611539 0.357385 O\n0.209605 0.209605 0.525208 O\n0.593305 0.092739 0.416045 O\n0.791963 0.293249 0.464085 O\n0.208037 0.706751 0.535915 O\n0.406695 0.907261 0.583955 O\n0.790395 0.790395 0.474792 O\n0.388461 0.388461 0.642615 O\n0.706751 0.208037 0.535915 O\n0.907261 0.406695 0.583955 O\n0.355999 0.867284 0.658762 O\n0.568500 0.071673 0.702516 O\n0.901511 0.901511 0.593519 O\n0.524643 0.524643 0.768453 O\n0.867284 0.355999 0.658762 O\n0.071673 0.568500 0.702516 O\n0.554387 0.030040 0.778513 O\n0.719867 0.217793 0.832686 O\n0.072786 0.072786 0.719885 O\n0.490695 0.490695 0.907411 O\n0.030040 0.554387 0.778513 O\n0.217793 0.719867 0.832686 O\n0.500731 0.008584 0.907964 O\n0.224864 0.224864 0.832984 O\n0.008584 0.500731 0.907964 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ba",
"La",
"Mg",
"Ti",
"W",
"O"
],
"chemical_system": "Ba-La-Mg-O-Ti-W",
"density": 5.824148008068689,
"density_atomic": 0.07319502807810181,
"volume": 1092.970412070025,
"volume_molar": 8.227527085001118,
"formula_full": "Ba4 La12 Mg8 Ti6 W2 O48",
"formula_reduced": "Ba2La6Mg4Ti3WO24",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -649.25243646,
"energy_per_atom": -8.11565545575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.40043646,
"band_gap": 2.1009,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.567000Z",
"spacegroup": 12
},
{
"id": "mp-768104",
"created_at": "2022-09-04T14:46:59.741073Z",
"structure_string": "Li6 Ni13 O26\n1.0\n4.894691 0.000000 0.000000\n0.820878 9.826476 0.000000\n1.343449 3.697572 9.111574\nLi Ni O\n6 13 26\ndirect\n0.040465 0.576115 0.346609 Li\n0.802003 0.108937 0.284093 Li\n0.119567 0.729681 0.036800 Li\n0.880433 0.270319 0.963200 Li\n0.197997 0.891063 0.715907 Li\n0.959535 0.423885 0.653391 Li\n0.114835 0.731732 0.539291 Ni\n0.885165 0.268268 0.460709 Ni\n0.653590 0.804019 0.385144 Ni\n0.422537 0.348334 0.306991 Ni\n0.961543 0.423280 0.153813 Ni\n0.192107 0.886744 0.231122 Ni\n0.500000 0.500000 0.000000 Ni\n0.731923 0.956654 0.076102 Ni\n0.268077 0.043346 0.923898 Ni\n0.807893 0.113256 0.768878 Ni\n0.038457 0.576720 0.846187 Ni\n0.577463 0.651666 0.693009 Ni\n0.346410 0.195981 0.614856 Ni\n0.413895 0.818401 0.566710 O\n0.178957 0.364022 0.484045 O\n0.821043 0.635978 0.515955 O\n0.586105 0.181599 0.433290 O\n0.754990 0.440515 0.320968 O\n0.971570 0.901439 0.394454 O\n0.506562 0.973598 0.250794 O\n0.326778 0.715369 0.371430 O\n0.092202 0.251228 0.295056 O\n0.665002 0.331402 0.129425 O\n0.255291 0.516985 0.177605 O\n0.027464 0.055243 0.099566 O\n0.906114 0.789133 0.205030 O\n0.595614 0.129564 0.936543 O\n0.830030 0.595221 0.011944 O\n0.169970 0.404779 0.988056 O\n0.404386 0.870436 0.063457 O\n0.493438 0.026402 0.749206 O\n0.334998 0.668598 0.870575 O\n0.093886 0.210867 0.794970 O\n0.972536 0.944757 0.900434 O\n0.744709 0.483015 0.822395 O\n0.673222 0.284631 0.628570 O\n0.245010 0.559485 0.679032 O\n0.028430 0.098561 0.605546 O\n0.907798 0.748772 0.704944 O\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.625107667119934,
"density_atomic": 0.10268240432169692,
"volume": 438.24451031569237,
"volume_molar": 5.864822507596382,
"formula_full": "Li6 Ni13 O26",
"formula_reduced": "Li6(NiO2)13",
"formula_anonymous": "A6B13C26",
"energy": -266.73273956,
"energy_per_atom": -5.927394212444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.83773956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9852035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.115000Z",
"spacegroup": 2
},
{
"id": "mp-1181597",
"created_at": "2022-09-04T14:46:59.743826Z",
"structure_string": "Cs1 Cu3 Ge1 Se4\n1.0\n6.378903 0.000000 0.000000\n0.000000 6.378903 0.000000\n0.000000 0.000000 6.378903\nCs Cu Ge Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Ge\n0.210762 0.210762 0.210762 Se\n0.789238 0.789238 0.210762 Se\n0.210762 0.789238 0.789238 Se\n0.789238 0.210762 0.789238 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Cs",
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cs-Cu-Ge-Se",
"density": 4.5551785129919695,
"density_atomic": 0.034674045518584856,
"volume": 259.5601368515281,
"volume_molar": 17.36786310894184,
"formula_full": "Cs1 Cu3 Ge1 Se4",
"formula_reduced": "CsCu3GeSe4",
"formula_anonymous": "ABC3D4",
"energy": -35.54395657,
"energy_per_atom": -3.9493285077777776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.65595657,
"band_gap": 0.7029999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.189000Z",
"spacegroup": 215
},
{
"id": "mp-1236276",
"created_at": "2022-09-04T14:46:59.754419Z",
"structure_string": "Li1 Co5 Sb1 O8\n1.0\n5.508697 0.118522 3.057609\n1.944152 5.122720 3.057648\n0.000022 0.000057 6.115168\nLi Co Sb O\n1 5 1 8\ndirect\n0.144077 0.039288 0.658367 Li\n0.113611 0.139895 0.123257 Co\n0.492949 0.506835 0.506895 Co\n0.492950 0.506837 0.993315 Co\n0.564471 0.046916 0.444291 Co\n0.868427 0.809823 0.910858 Co\n0.994046 0.518158 0.493893 Sb\n0.244797 0.258021 0.280914 O\n0.224007 0.730694 0.272645 O\n0.244788 0.258034 0.716278 O\n0.728122 0.306121 0.232879 O\n0.250940 0.693481 0.777785 O\n0.778326 0.280015 0.720830 O\n0.736542 0.749814 0.288148 O\n0.736529 0.749819 0.725479 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.349231140024564,
"density_atomic": 0.08763882713064858,
"volume": 171.15701443195468,
"volume_molar": 6.871544219803884,
"formula_full": "Li1 Co5 Sb1 O8",
"formula_reduced": "LiCo5SbO8",
"formula_anonymous": "ABC5D8",
"energy": -102.04991165,
"energy_per_atom": -6.803327443333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.36391165,
"band_gap": 0.7338999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0004553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.769000Z",
"spacegroup": 8
},
{
"id": "mp-1184985",
"created_at": "2022-09-04T14:46:59.760654Z",
"structure_string": "Li2 In1 Pb1\n1.0\n0.000000 3.468790 3.468790\n3.468790 0.000000 3.468790\n3.468790 3.468790 0.000000\nLi In Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"In",
"Pb"
],
"chemical_system": "In-Li-Pb",
"density": 6.681824738507648,
"density_atomic": 0.04791770065239529,
"volume": 83.47645954501887,
"volume_molar": 12.56767473816373,
"formula_full": "Li2 In1 Pb1",
"formula_reduced": "Li2InPb",
"formula_anonymous": "ABC2",
"energy": -11.32750288,
"energy_per_atom": -2.83187572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.32750288,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.214000Z",
"spacegroup": 225
},
{
"id": "mp-780479",
"created_at": "2022-09-04T14:46:59.761233Z",
"structure_string": "Li3 V6 P12 H6 O48\n1.0\n7.355441 0.000000 0.000000\n-1.236379 9.179287 0.000000\n-2.411711 -1.880248 12.174152\nLi V P H O\n3 6 12 6 48\ndirect\n0.153058 0.955418 0.826211 Li\n0.647845 0.609742 0.241043 Li\n0.350732 0.051752 0.423150 Li\n0.997879 0.499525 0.999781 V\n0.503331 0.666569 0.666509 V\n0.511045 0.002926 0.004242 V\n0.997675 0.833400 0.333427 V\n0.990570 0.175132 0.666179 V\n0.501521 0.332347 0.333289 V\n0.765850 0.976497 0.825016 P\n0.238391 0.688035 0.842767 P\n0.265987 0.939564 0.597083 P\n0.264972 0.274758 0.924086 P\n0.724332 0.390081 0.743184 P\n0.770474 0.637461 0.494295 P\n0.231645 0.356729 0.509003 P\n0.259879 0.606086 0.258002 P\n0.731543 0.721850 0.071122 P\n0.733253 0.057120 0.408891 P\n0.776446 0.310496 0.161869 P\n0.236140 0.025081 0.174643 P\n0.489195 0.485615 0.991459 H\n0.007662 0.670261 0.677209 H\n0.492711 0.151919 0.661490 H\n0.487232 0.817348 0.324805 H\n0.010025 0.339185 0.345424 H\n0.012547 0.007037 0.017463 H\n0.343638 0.843513 0.898479 O\n0.180708 0.597448 0.929622 O\n0.946433 0.955665 0.898292 O\n0.864628 0.661093 0.998370 O\n0.060034 0.716740 0.766046 O\n0.650084 0.824248 0.764122 O\n0.446214 0.382502 0.935030 O\n0.366483 0.610036 0.778156 O\n0.323013 0.790652 0.624042 O\n0.308752 0.123055 0.948357 O\n0.159550 0.921186 0.476592 O\n0.145459 0.249634 0.803581 O\n0.847832 0.418475 0.860966 O\n0.679071 0.540843 0.712134 O\n0.634495 0.715331 0.556936 O\n0.635445 0.056129 0.884585 O\n0.550145 0.279257 0.728643 O\n0.554582 0.948140 0.397572 O\n0.350634 0.505851 0.568052 O\n0.189408 0.946243 0.270523 O\n0.173170 0.268857 0.599096 O\n0.947871 0.623575 0.572836 O\n0.864376 0.994215 0.337278 O\n0.858487 0.332903 0.667449 O\n0.137530 0.671813 0.332668 O\n0.143981 0.997520 0.675191 O\n0.053648 0.381920 0.433428 O\n0.820914 0.064882 0.733126 O\n0.808317 0.720464 0.398646 O\n0.650620 0.486408 0.435997 O\n0.444690 0.716000 0.268677 O\n0.446109 0.050068 0.602449 O\n0.355370 0.268278 0.447290 O\n0.362970 0.944356 0.112648 O\n0.315930 0.461996 0.288408 O\n0.149148 0.584075 0.137320 O\n0.852094 0.084976 0.529969 O\n0.841380 0.743252 0.192770 O\n0.687143 0.869413 0.038961 O\n0.687063 0.204724 0.378250 O\n0.644230 0.395798 0.220016 O\n0.556704 0.610110 0.063721 O\n0.350382 0.178547 0.231836 O\n0.951432 0.289550 0.238125 O\n0.136259 0.335744 0.997898 O\n0.050625 0.044503 0.101099 O\n0.827833 0.397524 0.068790 O\n0.654013 0.160981 0.101233 O\n",
"nsites": 75,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.974078595422906,
"density_atomic": 0.0912441182327217,
"volume": 821.9707905852031,
"volume_molar": 6.6000317353501,
"formula_full": "Li3 V6 P12 H6 O48",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -563.249456,
"energy_per_atom": -7.509992746666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.073456,
"band_gap": 0.8677999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0750371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.420000Z",
"spacegroup": 1
}
]
}