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=total_magnetization&page=10396",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10394",
"results": [
{
"id": "mp-1210557",
"created_at": "2022-09-04T14:41:06.855719Z",
"structure_string": "Na4 Cr4 S8 O32\n1.0\n0.000000 -5.164136 0.000000\n-14.272938 0.000000 0.000000\n0.000000 0.000000 -8.237708\nNa Cr S O\n4 4 8 32\ndirect\n0.750000 0.583704 0.921419 Na\n0.250000 0.416296 0.078581 Na\n0.250000 0.916296 0.421419 Na\n0.750000 0.083704 0.578581 Na\n0.750000 0.651714 0.498906 Cr\n0.250000 0.348286 0.501094 Cr\n0.250000 0.848286 0.998906 Cr\n0.750000 0.151714 0.001094 Cr\n0.750000 0.836675 0.746640 S\n0.250000 0.163325 0.253360 S\n0.250000 0.663325 0.246640 S\n0.750000 0.336675 0.753360 S\n0.750000 0.942091 0.195855 S\n0.250000 0.057909 0.804145 S\n0.250000 0.557909 0.695855 S\n0.750000 0.442091 0.304145 S\n0.750000 0.936615 0.717995 O\n0.250000 0.063385 0.282005 O\n0.250000 0.563385 0.217995 O\n0.750000 0.436615 0.782005 O\n0.750000 0.973670 0.364011 O\n0.250000 0.026330 0.635989 O\n0.250000 0.526330 0.864011 O\n0.750000 0.473670 0.135989 O\n0.750000 0.518238 0.425721 O\n0.250000 0.481762 0.574279 O\n0.250000 0.981762 0.925721 O\n0.750000 0.018238 0.074279 O\n0.014141 0.618020 0.670857 O\n0.985859 0.381980 0.329143 O\n0.985859 0.881980 0.170857 O\n0.514141 0.381980 0.329143 O\n0.014141 0.118020 0.829143 O\n0.485859 0.618020 0.670857 O\n0.485859 0.118020 0.829143 O\n0.514141 0.881980 0.170857 O\n0.750000 0.785896 0.586537 O\n0.250000 0.214104 0.413463 O\n0.250000 0.714104 0.086537 O\n0.750000 0.285896 0.913463 O\n0.984185 0.804425 0.838684 O\n0.015815 0.195575 0.161316 O\n0.015815 0.695575 0.338684 O\n0.484185 0.195575 0.161316 O\n0.984185 0.304425 0.661316 O\n0.515815 0.804425 0.838684 O\n0.515815 0.304425 0.661316 O\n0.484185 0.695575 0.338684 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-Na-O-S",
"density": 2.9220223317624323,
"density_atomic": 0.0790539898144256,
"volume": 607.1799805762753,
"volume_molar": 7.617756895175824,
"formula_full": "Na4 Cr4 S8 O32",
"formula_reduced": "NaCr(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -334.06741666,
"energy_per_atom": -6.959737847083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.08741666,
"band_gap": 2.7205000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.297000Z",
"spacegroup": 62
},
{
"id": "mp-780695",
"created_at": "2022-09-04T14:43:56.095415Z",
"structure_string": "Na12 Fe4 O16\n1.0\n7.027913 0.000000 0.000000\n0.000000 7.445713 0.000000\n0.000000 0.000000 8.211539\nNa Fe O\n12 4 16\ndirect\n0.043376 0.270111 0.036941 Na\n0.043376 0.270111 0.463059 Na\n0.171819 0.048550 0.750000 Na\n0.328181 0.548550 0.250000 Na\n0.456624 0.770111 0.536941 Na\n0.456624 0.770111 0.963059 Na\n0.543376 0.229889 0.036941 Na\n0.543376 0.229889 0.463059 Na\n0.671819 0.451450 0.750000 Na\n0.828181 0.951450 0.250000 Na\n0.956624 0.729889 0.536941 Na\n0.956624 0.729889 0.963059 Na\n0.216691 0.503216 0.750000 Fe\n0.283309 0.003216 0.250000 Fe\n0.716691 0.996784 0.750000 Fe\n0.783309 0.496784 0.250000 Fe\n0.000098 0.387814 0.750000 O\n0.179598 0.954763 0.061925 O\n0.179598 0.954763 0.438075 O\n0.198573 0.739119 0.750000 O\n0.301427 0.239119 0.250000 O\n0.320402 0.454763 0.561925 O\n0.320402 0.454763 0.938075 O\n0.499902 0.887814 0.250000 O\n0.500098 0.112186 0.750000 O\n0.679598 0.545237 0.061925 O\n0.679598 0.545237 0.438075 O\n0.698573 0.760881 0.750000 O\n0.801427 0.260881 0.250000 O\n0.820402 0.045237 0.561925 O\n0.820402 0.045237 0.938075 O\n0.999902 0.612186 0.250000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.9186447757777123,
"density_atomic": 0.07447195412755628,
"volume": 429.69196088490025,
"volume_molar": 8.08645459965401,
"formula_full": "Na12 Fe4 O16",
"formula_reduced": "Na3FeO4",
"formula_anonymous": "AB3C4",
"energy": -176.45842388999998,
"energy_per_atom": -5.514325746562499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.44242389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.344000Z",
"spacegroup": 62
},
{
"id": "mp-676814",
"created_at": "2022-09-04T14:41:32.570628Z",
"structure_string": "Cr4 Ga6 Se15\n1.0\n5.651928 3.365644 0.000000\n-5.651928 3.365644 0.000000\n0.000000 2.222110 15.762159\nCr Ga Se\n4 6 15\ndirect\n0.435476 0.435476 0.689864 Cr\n0.092511 0.778904 0.688443 Cr\n0.778904 0.092511 0.688443 Cr\n0.305879 0.305879 0.087571 Cr\n0.849022 0.529123 0.450584 Ga\n0.529123 0.849022 0.450584 Ga\n0.360510 0.023515 0.928453 Ga\n0.587421 0.248005 0.247029 Ga\n0.023515 0.360510 0.928453 Ga\n0.248005 0.587421 0.247029 Ga\n0.135277 0.135277 0.605522 Se\n0.658991 0.354113 0.980467 Se\n0.797745 0.460712 0.607256 Se\n0.354113 0.658991 0.980467 Se\n0.738993 0.738993 0.771758 Se\n0.460712 0.797745 0.607256 Se\n0.885460 0.885460 0.394317 Se\n0.257118 0.951013 0.194162 Se\n0.014495 0.014495 0.995575 Se\n0.408140 0.069481 0.770736 Se\n0.506188 0.202092 0.404647 Se\n0.951013 0.257118 0.194162 Se\n0.069481 0.408140 0.770736 Se\n0.202092 0.506188 0.404647 Se\n0.593839 0.593839 0.180520 Se\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"Se"
],
"chemical_system": "Cr-Ga-Se",
"density": 5.014070943336518,
"density_atomic": 0.04168977118170266,
"volume": 599.6674793689517,
"volume_molar": 14.445127879816894,
"formula_full": "Cr4 Ga6 Se15",
"formula_reduced": "Cr4(Ga2Se5)3",
"formula_anonymous": "A4B6C15",
"energy": -128.95096673,
"energy_per_atom": -5.1580386692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.87096673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.088000Z",
"spacegroup": 8
},
{
"id": "mp-759586",
"created_at": "2022-09-04T14:43:17.863617Z",
"structure_string": "Na8 Li8 Co4 O16\n1.0\n8.392007 0.000000 0.000000\n0.000000 6.496934 0.000000\n0.000000 6.436674 7.991075\nNa Li Co O\n8 8 4 16\ndirect\n0.978045 0.242842 0.501538 Na\n0.021955 0.757158 0.498462 Na\n0.738812 0.263960 0.248620 Na\n0.761188 0.263960 0.748620 Na\n0.521955 0.242842 0.001538 Na\n0.478045 0.757158 0.998462 Na\n0.238812 0.736040 0.251380 Na\n0.261188 0.736040 0.751380 Na\n0.910052 0.690068 0.789059 Li\n0.863208 0.761306 0.992802 Li\n0.636792 0.761306 0.492802 Li\n0.589948 0.690068 0.289059 Li\n0.410052 0.309932 0.710941 Li\n0.363208 0.238694 0.507198 Li\n0.136792 0.238694 0.007198 Li\n0.089948 0.309932 0.210941 Li\n0.872546 0.794280 0.223016 Co\n0.627454 0.794280 0.723016 Co\n0.372546 0.205720 0.276984 Co\n0.127454 0.205720 0.776984 Co\n0.971124 0.558237 0.209833 O\n0.006351 0.026342 0.205839 O\n0.783516 0.600188 0.429779 O\n0.782171 0.922747 0.566499 O\n0.717829 0.922747 0.066499 O\n0.716484 0.600188 0.929779 O\n0.493649 0.026342 0.705839 O\n0.528876 0.558237 0.709833 O\n0.471124 0.441763 0.290167 O\n0.506351 0.973658 0.294161 O\n0.283516 0.399812 0.070221 O\n0.282171 0.077253 0.933501 O\n0.217829 0.077253 0.433501 O\n0.216484 0.399812 0.570221 O\n0.993649 0.973658 0.794161 O\n0.028876 0.441763 0.790167 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-Na-O",
"density": 2.7866829910346755,
"density_atomic": 0.08262719346060335,
"volume": 435.69191318551566,
"volume_molar": 7.288327858880209,
"formula_full": "Na8 Li8 Co4 O16",
"formula_reduced": "Na2Li2CoO4",
"formula_anonymous": "AB2C2D4",
"energy": -192.15952904,
"energy_per_atom": -5.337764695555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.61552904,
"band_gap": 0.8674,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.700000Z",
"spacegroup": 14
},
{
"id": "mp-1173957",
"created_at": "2022-09-04T14:46:21.219096Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n3.075755 0.000000 0.000000\n1.130362 5.004779 0.000000\n1.040385 1.632143 7.393325\nLi Mn Co O\n3 2 1 6\ndirect\n0.349806 0.490909 0.834008 Li\n0.000000 0.500000 0.500000 Li\n0.650194 0.509091 0.165992 Li\n0.654432 0.002028 0.668667 Mn\n0.345568 0.997972 0.331333 Mn\n0.000000 0.000000 0.000000 Co\n0.625249 0.777812 0.912185 O\n0.353202 0.769189 0.575350 O\n0.036877 0.764096 0.239665 O\n0.963123 0.235904 0.760335 O\n0.646798 0.230811 0.424650 O\n0.374751 0.222188 0.087815 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.167489141115228,
"density_atomic": 0.10543985621993307,
"volume": 113.80895640610176,
"volume_molar": 5.71144629355207,
"formula_full": "Li3 Mn2 Co1 O6",
"formula_reduced": "Li3Mn2CoO6",
"formula_anonymous": "AB2C3D6",
"energy": -84.45850797,
"energy_per_atom": -7.0382089975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.36250797,
"band_gap": 0.7244000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.383000Z",
"spacegroup": 2
},
{
"id": "mp-1047912",
"created_at": "2022-09-04T14:40:54.677238Z",
"structure_string": "Ba4 Mg4 Ni4 F28\n1.0\n9.918525 0.000000 0.000000\n0.000000 5.617929 0.000000\n0.000000 0.529801 9.601782\nBa Mg Ni F\n4 4 4 28\ndirect\n0.319035 0.736284 0.500807 Ba\n0.819035 0.263716 0.999193 Ba\n0.680965 0.263716 0.499193 Ba\n0.180965 0.736284 0.000807 Ba\n0.396718 0.301699 0.811086 Mg\n0.896718 0.698301 0.688914 Mg\n0.103282 0.301699 0.311086 Mg\n0.603282 0.698301 0.188914 Mg\n0.613131 0.805584 0.811385 Ni\n0.386869 0.194416 0.188615 Ni\n0.886869 0.805584 0.311385 Ni\n0.113131 0.194416 0.688615 Ni\n0.446802 0.891173 0.126742 F\n0.047137 0.628402 0.366803 F\n0.711399 0.530814 0.749873 F\n0.288601 0.469186 0.250127 F\n0.455498 0.117071 0.363956 F\n0.813008 0.743950 0.495087 F\n0.779379 0.975670 0.751174 F\n0.955498 0.882929 0.136044 F\n0.452863 0.628402 0.866803 F\n0.211399 0.469186 0.750127 F\n0.053198 0.891173 0.626742 F\n0.553198 0.108827 0.873258 F\n0.279379 0.024330 0.748826 F\n0.957072 0.621078 0.876182 F\n0.544502 0.882929 0.636044 F\n0.044502 0.117071 0.863956 F\n0.220621 0.024330 0.248826 F\n0.946802 0.108827 0.373258 F\n0.457072 0.378922 0.623818 F\n0.952863 0.371598 0.633197 F\n0.042928 0.378922 0.123818 F\n0.720621 0.975670 0.251174 F\n0.542928 0.621078 0.376182 F\n0.313008 0.256050 0.004913 F\n0.186992 0.256050 0.504913 F\n0.686992 0.743950 0.995087 F\n0.547137 0.371598 0.133197 F\n0.788601 0.530814 0.249873 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Ni",
"F"
],
"chemical_system": "Ba-F-Mg-Ni",
"density": 4.3862666395993815,
"density_atomic": 0.07476267143806896,
"volume": 535.0263604897364,
"volume_molar": 8.055010132949237,
"formula_full": "Ba4 Mg4 Ni4 F28",
"formula_reduced": "BaMgNiF7",
"formula_anonymous": "ABCD7",
"energy": -217.70466567,
"energy_per_atom": -5.44261664175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.60466567,
"band_gap": 1.6007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9997246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.511000Z",
"spacegroup": 14
},
{
"id": "mp-25985",
"created_at": "2022-09-04T14:44:58.802301Z",
"structure_string": "Li4 Cr4 P16 O48\n1.0\n8.371418 0.000000 0.000000\n0.000000 9.254804 0.000000\n0.000000 0.000000 12.731737\nLi Cr P O\n4 4 16 48\ndirect\n0.003043 0.750000 0.000000 Li\n0.503043 0.750000 0.500000 Li\n0.496957 0.250000 0.500000 Li\n0.996957 0.250000 0.000000 Li\n0.868599 0.750000 0.500000 Cr\n0.131401 0.250000 0.500000 Cr\n0.631401 0.250000 0.000000 Cr\n0.368599 0.750000 0.000000 Cr\n0.464393 0.488928 0.850325 P\n0.535607 0.988928 0.850325 P\n0.964393 0.488928 0.649675 P\n0.180795 0.994525 0.861443 P\n0.180795 0.505475 0.138557 P\n0.819205 0.005475 0.138557 P\n0.464393 0.011072 0.149675 P\n0.535607 0.511072 0.149675 P\n0.035607 0.511072 0.350325 P\n0.964393 0.011072 0.350325 P\n0.319205 0.005475 0.361443 P\n0.680795 0.505475 0.361443 P\n0.319205 0.494525 0.638557 P\n0.680795 0.994525 0.638557 P\n0.035607 0.988928 0.649675 P\n0.819205 0.494525 0.861443 P\n0.866443 0.879221 0.375866 O\n0.466263 0.369121 0.930736 O\n0.533737 0.869121 0.930736 O\n0.807261 0.366187 0.935976 O\n0.192739 0.633813 0.064024 O\n0.807261 0.133813 0.064024 O\n0.466263 0.130879 0.069264 O\n0.533737 0.630879 0.069264 O\n0.094258 0.374940 0.103779 O\n0.905742 0.874940 0.103779 O\n0.366443 0.879221 0.124134 O\n0.633557 0.379221 0.124134 O\n0.357244 0.463577 0.179628 O\n0.642756 0.963577 0.179628 O\n0.102695 0.576600 0.243140 O\n0.897305 0.076600 0.243140 O\n0.397305 0.076600 0.256860 O\n0.602695 0.576600 0.256860 O\n0.142756 0.963577 0.320372 O\n0.857244 0.463577 0.320372 O\n0.133557 0.379221 0.375866 O\n0.192739 0.866187 0.935976 O\n0.405742 0.874940 0.396221 O\n0.594258 0.374940 0.396221 O\n0.033737 0.630879 0.430736 O\n0.966263 0.130879 0.430736 O\n0.307261 0.133813 0.435976 O\n0.692739 0.633813 0.435976 O\n0.307261 0.366187 0.564024 O\n0.692739 0.866187 0.564024 O\n0.033737 0.869121 0.569264 O\n0.966263 0.369121 0.569264 O\n0.405742 0.625060 0.603779 O\n0.594258 0.125060 0.603779 O\n0.133557 0.120779 0.624134 O\n0.866443 0.620779 0.624134 O\n0.142756 0.536423 0.679628 O\n0.857244 0.036423 0.679628 O\n0.397305 0.423400 0.743140 O\n0.602695 0.923400 0.743140 O\n0.102695 0.923400 0.756860 O\n0.897305 0.423400 0.756860 O\n0.357244 0.036423 0.820372 O\n0.642756 0.536423 0.820372 O\n0.366443 0.620779 0.875866 O\n0.905742 0.625060 0.896221 O\n0.094258 0.125060 0.896221 O\n0.633557 0.120779 0.875866 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.5239669642803837,
"density_atomic": 0.07299255813657922,
"volume": 986.4019269646365,
"volume_molar": 8.250348958494833,
"formula_full": "Li4 Cr4 P16 O48",
"formula_reduced": "LiCr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -560.57627814,
"energy_per_atom": -7.785781640833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -519.60427814,
"band_gap": 3.548,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.891000Z",
"spacegroup": 60
},
{
"id": "mp-4338",
"created_at": "2022-09-04T14:48:07.329210Z",
"structure_string": "Cr4 Cd2 S8\n1.0\n0.000000 5.162654 5.162654\n5.162654 0.000000 5.162654\n5.162654 5.162654 0.000000\nCr Cd S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Cr\n0.125000 0.625000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.358808 0.358808 0.358808 S\n0.326424 0.891192 0.891192 S\n0.891192 0.891192 0.326424 S\n0.891192 0.326424 0.891192 S\n0.358808 0.358808 0.923576 S\n0.358808 0.923576 0.358808 S\n0.891192 0.891192 0.891192 S\n0.923576 0.358808 0.358808 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Cd",
"S"
],
"chemical_system": "Cd-Cr-S",
"density": 4.159345091027656,
"density_atomic": 0.050872019790240926,
"volume": 275.2003961652354,
"volume_molar": 11.837825163677227,
"formula_full": "Cr4 Cd2 S8",
"formula_reduced": "Cr2CdS4",
"formula_anonymous": "AB2C4",
"energy": -87.39732375,
"energy_per_atom": -6.242665982142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.37332375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997298,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.337000Z",
"spacegroup": 227
},
{
"id": "mp-779200",
"created_at": "2022-09-04T14:47:34.909861Z",
"structure_string": "Li4 Nb2 Cr3 Ni3 O16\n1.0\n5.927352 0.000000 0.000000\n-2.946905 5.151080 0.000000\n-0.017437 -0.061539 9.658316\nLi Nb Cr Ni O\n4 2 3 3 16\ndirect\n0.322041 0.661580 0.899038 Li\n0.007026 0.001964 0.989765 Li\n0.002938 0.998983 0.494676 Li\n0.667478 0.338034 0.399555 Li\n0.335331 0.660600 0.499754 Nb\n0.683259 0.343244 0.995192 Nb\n0.186595 0.840159 0.221222 Cr\n0.175052 0.342302 0.215984 Cr\n0.348424 0.170748 0.725988 Cr\n0.661833 0.829670 0.211788 Ni\n0.827039 0.658382 0.711865 Ni\n0.826348 0.167717 0.712026 Ni\n0.177319 0.839586 0.592592 O\n0.039280 0.523837 0.339489 O\n0.309709 0.662756 0.107337 O\n0.015002 0.001074 0.304357 O\n0.015375 0.007076 0.798620 O\n0.174129 0.333571 0.593677 O\n0.472669 0.965940 0.338742 O\n0.475414 0.516821 0.340303 O\n0.337183 0.167219 0.098487 O\n0.671043 0.836321 0.588246 O\n0.498964 0.465225 0.846296 O\n0.498802 0.032466 0.844795 O\n0.635037 0.318584 0.608466 O\n0.843427 0.672809 0.093121 O\n0.953471 0.476409 0.844340 O\n0.839810 0.167219 0.092121 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Nb-Ni-O",
"density": 4.514043099563584,
"density_atomic": 0.09495057675538543,
"volume": 294.89025719279675,
"volume_molar": 6.342395134170087,
"formula_full": "Li4 Nb2 Cr3 Ni3 O16",
"formula_reduced": "Li4Nb2Cr3Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -214.91856289,
"energy_per_atom": -7.675662960357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.30656289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.758000Z",
"spacegroup": 1
},
{
"id": "mp-757811",
"created_at": "2022-09-04T14:39:39.791348Z",
"structure_string": "Li6 V6 P8 O32\n1.0\n11.287402 0.000000 0.000000\n0.000000 6.188605 0.000000\n0.000000 1.641217 8.567821\nLi V P O\n6 6 8 32\ndirect\n0.610026 0.650259 0.564803 Li\n0.889227 0.161152 0.571905 Li\n0.193029 0.091171 0.846725 Li\n0.693029 0.908829 0.153275 Li\n0.110026 0.349741 0.435197 Li\n0.389227 0.838848 0.428095 Li\n0.909811 0.597523 0.763204 V\n0.588824 0.079242 0.774577 V\n0.310171 0.613548 0.836639 V\n0.810171 0.386452 0.163361 V\n0.409811 0.402477 0.236796 V\n0.088824 0.920758 0.225423 V\n0.367301 0.365003 0.602451 P\n0.131132 0.868443 0.585253 P\n0.591805 0.543044 0.898679 P\n0.909541 0.065069 0.911405 P\n0.091805 0.456956 0.101321 P\n0.409541 0.934931 0.088595 P\n0.867301 0.634997 0.397549 P\n0.631132 0.131557 0.414747 P\n0.430405 0.586660 0.605446 O\n0.813632 0.649458 0.559413 O\n0.062417 0.080952 0.579778 O\n0.688432 0.152467 0.572654 O\n0.053799 0.660217 0.647918 O\n0.267093 0.363097 0.726503 O\n0.446635 0.160987 0.657017 O\n0.628437 0.371827 0.800270 O\n0.910573 0.276207 0.779424 O\n0.234266 0.864195 0.705599 O\n0.866535 0.877910 0.825247 O\n0.603529 0.763599 0.781953 O\n0.180960 0.464117 0.968568 O\n0.462089 0.510046 0.965593 O\n0.316564 0.895036 0.967893 O\n0.962089 0.489954 0.034407 O\n0.033769 0.011452 0.984761 O\n0.680960 0.535883 0.031432 O\n0.533769 0.988548 0.015239 O\n0.816564 0.104964 0.032107 O\n0.410573 0.723793 0.220576 O\n0.128437 0.628173 0.199730 O\n0.767093 0.636903 0.273497 O\n0.103529 0.236401 0.218047 O\n0.366535 0.122090 0.174753 O\n0.553799 0.339783 0.352082 O\n0.734266 0.135805 0.294401 O\n0.946635 0.839013 0.342983 O\n0.313632 0.350542 0.440587 O\n0.930405 0.413340 0.394554 O\n0.188432 0.847533 0.427346 O\n0.562417 0.919048 0.420222 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.0716054431818893,
"density_atomic": 0.08688527949285027,
"volume": 598.490334651902,
"volume_molar": 6.931140459179346,
"formula_full": "Li6 V6 P8 O32",
"formula_reduced": "Li3V3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -405.56932717,
"energy_per_atom": -7.799410137884616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.38532717,
"band_gap": 1.8507,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.653000Z",
"spacegroup": 4
},
{
"id": "mp-756081",
"created_at": "2022-09-04T14:43:19.269009Z",
"structure_string": "Li4 Co4 B4 O12\n1.0\n5.159324 -0.001743 0.009589\n2.565599 4.476184 -0.009586\n-0.104944 0.181185 10.349712\nLi Co B O\n4 4 4 12\ndirect\n0.155902 0.831307 0.664421 Li\n0.168692 0.844098 0.164421 Li\n0.839431 0.163742 0.913479 Li\n0.836258 0.160569 0.413479 Li\n0.172881 0.496511 0.395134 Co\n0.497798 0.172479 0.144051 Co\n0.503489 0.827121 0.895134 Co\n0.827516 0.502204 0.644050 Co\n0.167142 0.497400 0.872472 B\n0.499125 0.164353 0.622247 B\n0.502600 0.832858 0.372473 B\n0.835646 0.500875 0.122248 B\n0.085315 0.518885 0.155917 O\n0.234432 0.436365 0.594254 O\n0.156088 0.769672 0.858283 O\n0.427258 0.242018 0.908357 O\n0.516777 0.094253 0.343795 O\n0.230330 0.843909 0.358283 O\n0.770670 0.154386 0.609436 O\n0.481113 0.914686 0.655918 O\n0.563638 0.765571 0.094255 O\n0.845607 0.229334 0.109434 O\n0.757983 0.572744 0.408358 O\n0.905748 0.483219 0.843796 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Li-O",
"density": 3.463953622601953,
"density_atomic": 0.10038425553922298,
"volume": 239.08131679696044,
"volume_molar": 5.999088928489367,
"formula_full": "Li4 Co4 B4 O12",
"formula_reduced": "LiCoBO3",
"formula_anonymous": "ABCD3",
"energy": -176.20184956999998,
"energy_per_atom": -7.341743732083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.40584957,
"band_gap": 2.8023,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.579000Z",
"spacegroup": 9
},
{
"id": "mp-760163",
"created_at": "2022-09-04T14:41:54.199314Z",
"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.209476 0.000000 0.000000\n-1.942904 7.161667 0.000000\n-1.796619 -2.967145 9.644068\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.352344 0.126043 0.280641 Li\n0.647656 0.873957 0.719359 Li\n0.744010 0.743791 0.248441 V\n0.255990 0.256209 0.751559 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.614223 0.288169 0.064957 P\n0.888789 0.205196 0.436370 P\n0.111211 0.794804 0.563630 P\n0.385777 0.711831 0.935043 P\n0.147392 0.793739 0.143826 H\n0.335098 0.687208 0.346585 H\n0.664902 0.312792 0.653415 H\n0.852608 0.206261 0.856174 H\n0.791254 0.157907 0.084902 O\n0.348020 0.219838 0.110598 O\n0.446624 0.715724 0.091773 O\n0.781798 0.502964 0.153546 O\n0.703898 0.998182 0.341667 O\n0.035482 0.880655 0.165374 O\n0.161815 0.266358 0.395716 O\n0.482109 0.626197 0.342262 O\n0.712849 0.338761 0.414025 O\n0.057247 0.790376 0.407331 O\n0.942753 0.209624 0.592669 O\n0.287151 0.661239 0.585975 O\n0.517891 0.373803 0.657738 O\n0.838185 0.733642 0.604284 O\n0.964518 0.119345 0.834626 O\n0.296102 0.001818 0.658333 O\n0.218202 0.497036 0.846454 O\n0.553376 0.284276 0.908227 O\n0.651980 0.780162 0.889402 O\n0.208746 0.842093 0.915098 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.1168959906611957,
"density_atomic": 0.09449536090040205,
"volume": 359.8060230262091,
"volume_molar": 6.372948579293037,
"formula_full": "Li2 V2 Fe2 P4 H4 O20",
"formula_reduced": "LiVFeP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -251.2425694,
"energy_per_atom": -7.389487335294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.5905694,
"band_gap": 1.5472,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.565000Z",
"spacegroup": 2
}
]
}