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=-energy_above_hull&page=1752",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=1750",
"results": [
{
"id": "mp-1246506",
"created_at": "2022-09-04T14:42:28.999303Z",
"structure_string": "Na1 Mg1 N1\n1.0\n4.379496 0.000000 0.000000\n-2.189749 3.792979 0.000000\n0.000000 0.000000 3.880944\nNa Mg N\n1 1 1\ndirect\n0.000012 0.000025 0.500000 Na\n0.666697 0.333395 0.000000 Mg\n0.666691 0.333381 0.500000 N\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Na",
"Mg",
"N"
],
"chemical_system": "Mg-N-Na",
"density": 1.578985104044658,
"density_atomic": 0.04653495586388124,
"volume": 64.46766617282842,
"volume_molar": 12.941112005382108,
"formula_full": "Na1 Mg1 N1",
"formula_reduced": "NaMgN",
"formula_anonymous": "ABC",
"energy": -11.25511452,
"energy_per_atom": -3.75170484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.89411452,
"band_gap": 0.352,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.360000Z",
"spacegroup": 187
},
{
"id": "mp-1232355",
"created_at": "2022-09-04T14:42:29.000433Z",
"structure_string": "Ga8 As8\n1.0\n5.522139 7.345024 0.000000\n-5.522139 7.345024 0.000000\n0.000000 3.717966 8.519594\nGa As\n8 8\ndirect\n0.136696 0.136696 0.218540 Ga\n0.475100 0.475100 0.136058 Ga\n0.138480 0.467537 0.479239 Ga\n0.426097 0.707960 0.426702 Ga\n0.467537 0.138480 0.479239 Ga\n0.707960 0.426097 0.426702 Ga\n0.425833 0.425833 0.720069 Ga\n0.715877 0.715877 0.683813 Ga\n0.294857 0.294857 0.305473 As\n0.619094 0.619094 0.202163 As\n0.200412 0.608291 0.626393 As\n0.533024 0.866874 0.516275 As\n0.608291 0.200412 0.626393 As\n0.866874 0.533024 0.516275 As\n0.534201 0.534201 0.860788 As\n0.849669 0.849669 0.775884 As\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ga",
"As"
],
"chemical_system": "As-Ga",
"density": 2.7803012896995716,
"density_atomic": 0.02315104155643074,
"volume": 691.1136140894546,
"volume_molar": 26.01239665749384,
"formula_full": "Ga8 As8",
"formula_reduced": "GaAs",
"formula_anonymous": "AB",
"energy": -57.09168663,
"energy_per_atom": -3.568230414375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.09168663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2466313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.102000Z",
"spacegroup": 8
},
{
"id": "mp-774655",
"created_at": "2022-09-04T14:42:29.010443Z",
"structure_string": "Li8 Cr2 Te4 W2 O24\n1.0\n0.583406 6.184227 4.261046\n5.464839 -2.955052 4.267199\n5.468887 2.927394 -4.290616\nLi Cr Te W O\n8 2 4 2 24\ndirect\n0.304382 0.281545 0.276338 Li\n0.304360 0.781499 0.776475 Li\n0.766348 0.293712 0.791356 Li\n0.766297 0.793519 0.291280 Li\n0.748708 0.756163 0.766006 Li\n0.748744 0.256247 0.265919 Li\n0.308548 0.799867 0.295360 Li\n0.308434 0.299924 0.795439 Li\n0.500011 0.003889 0.504731 Cr\n0.500009 0.503750 0.004656 Cr\n0.502530 0.498285 0.501061 Te\n0.502535 0.998229 0.001015 Te\n0.001083 0.504048 0.004165 Te\n0.000997 0.003935 0.504040 Te\n0.004342 0.499818 0.499169 W\n0.004357 0.999781 0.999188 W\n0.426295 0.258967 0.552941 O\n0.426242 0.758995 0.052923 O\n0.752584 0.427894 0.555675 O\n0.752569 0.927777 0.055586 O\n0.059566 0.423988 0.736567 O\n0.059422 0.924199 0.237290 O\n0.431467 0.550216 0.742594 O\n0.431617 0.050268 0.242773 O\n0.931510 0.238924 0.065597 O\n0.931828 0.739610 0.565532 O\n0.752627 0.544709 0.924419 O\n0.753288 0.044656 0.424616 O\n0.247853 0.428127 0.054028 O\n0.247215 0.928346 0.553859 O\n0.058210 0.759389 0.917882 O\n0.058020 0.258659 0.417939 O\n0.549745 0.429661 0.258427 O\n0.549632 0.929669 0.758333 O\n0.928169 0.569131 0.256508 O\n0.928325 0.069076 0.755880 O\n0.244752 0.562298 0.432697 O\n0.244752 0.062398 0.932838 O\n0.552462 0.740718 0.435687 O\n0.552563 0.240521 0.935611 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Te",
"W",
"O"
],
"chemical_system": "Cr-Li-O-Te-W",
"density": 5.535289158535461,
"density_atomic": 0.09379466359757425,
"volume": 426.46349446509976,
"volume_molar": 6.4205579816757785,
"formula_full": "Li8 Cr2 Te4 W2 O24",
"formula_reduced": "Li4CrTe2WO12",
"formula_anonymous": "ABC2D4E12",
"energy": -270.38786066,
"energy_per_atom": -6.7596965165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.02586066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5523639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.026000Z",
"spacegroup": 1
},
{
"id": "mp-1210942",
"created_at": "2022-09-04T14:42:29.014579Z",
"structure_string": "Mn12 Fe8 Si4 C4\n1.0\n4.982647 3.926911 0.000000\n-4.982647 3.926911 0.000000\n0.000000 0.000000 7.413885\nMn Fe Si C\n12 8 4 4\ndirect\n0.146788 0.146788 0.411708 Mn\n0.853212 0.853212 0.911708 Mn\n0.486106 0.190882 0.224920 Mn\n0.513894 0.809118 0.724920 Mn\n0.809118 0.513894 0.724920 Mn\n0.190882 0.486106 0.224920 Mn\n0.464021 0.464021 0.921694 Mn\n0.535979 0.535979 0.421694 Mn\n0.515716 0.813577 0.098438 Mn\n0.484284 0.186422 0.598438 Mn\n0.186422 0.484284 0.598438 Mn\n0.813577 0.515716 0.098438 Mn\n0.692588 0.933535 0.409991 Fe\n0.307412 0.066465 0.909991 Fe\n0.066465 0.307412 0.909991 Fe\n0.933535 0.692588 0.409991 Fe\n0.125789 0.878459 0.161078 Fe\n0.874211 0.121541 0.661078 Fe\n0.121541 0.874211 0.661078 Fe\n0.878459 0.125789 0.161078 Fe\n0.327579 0.822074 0.411367 Si\n0.672421 0.177926 0.911367 Si\n0.177926 0.672421 0.911367 Si\n0.822074 0.327579 0.411367 Si\n0.191597 0.191597 0.698655 C\n0.808403 0.808403 0.198655 C\n0.196338 0.196338 0.121357 C\n0.803662 0.803662 0.621357 C\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Si",
"C"
],
"chemical_system": "C-Fe-Mn-Si",
"density": 7.248254589591231,
"density_atomic": 0.09650971023938827,
"volume": 290.12624668074517,
"volume_molar": 6.239932484578322,
"formula_full": "Mn12 Fe8 Si4 C4",
"formula_reduced": "Mn3Fe2SiC",
"formula_anonymous": "ABC2D3",
"energy": -240.85152693,
"energy_per_atom": -8.6018402475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.13552693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.1457679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.792000Z",
"spacegroup": 36
},
{
"id": "mp-7577",
"created_at": "2022-09-04T14:42:29.017063Z",
"structure_string": "Co4 Si4\n1.0\n4.433198 0.000000 0.000000\n0.000000 4.433198 0.000000\n0.000000 0.000000 4.433198\nCo Si\n4 4\ndirect\n0.854900 0.645100 0.354900 Co\n0.645100 0.354900 0.854900 Co\n0.354900 0.854900 0.645100 Co\n0.145100 0.145100 0.145100 Co\n0.156804 0.343196 0.656804 Si\n0.343196 0.656804 0.156804 Si\n0.656804 0.156804 0.343196 Si\n0.843196 0.843196 0.843196 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Co",
"Si"
],
"chemical_system": "Co-Si",
"density": 6.633920594525826,
"density_atomic": 0.0918202775270381,
"volume": 87.12672424284776,
"volume_molar": 6.55861746685167,
"formula_full": "Co4 Si4",
"formula_reduced": "CoSi",
"formula_anonymous": "AB",
"energy": -54.7776888,
"energy_per_atom": -6.8472111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.0616888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.647000Z",
"spacegroup": 198
},
{
"id": "mp-25889",
"created_at": "2022-09-04T14:42:29.026516Z",
"structure_string": "Li12 Co12 P12 O48\n1.0\n8.012532 0.000000 0.000000\n0.000000 8.694540 0.000000\n0.000000 8.527846 15.018583\nLi Co P O\n12 12 12 48\ndirect\n0.517083 0.368824 0.914759 Li\n0.848406 0.004353 0.246598 Li\n0.491214 0.748383 0.560029 Li\n0.482917 0.631176 0.085241 Li\n0.151594 0.995647 0.753402 Li\n0.982917 0.368824 0.414759 Li\n0.991214 0.251617 0.939971 Li\n0.508786 0.251617 0.439971 Li\n0.017083 0.631176 0.585241 Li\n0.651594 0.004353 0.746598 Li\n0.348406 0.995647 0.253402 Li\n0.008786 0.748383 0.060029 Li\n0.833455 0.316514 0.764598 Co\n0.655223 0.014926 0.078972 Co\n0.657639 0.647013 0.407267 Co\n0.157639 0.352987 0.092733 Co\n0.844777 0.014926 0.578972 Co\n0.344777 0.985074 0.921028 Co\n0.342361 0.352987 0.592733 Co\n0.842361 0.647013 0.907267 Co\n0.666545 0.316514 0.264598 Co\n0.333455 0.683486 0.735402 Co\n0.166545 0.683486 0.235402 Co\n0.155223 0.985074 0.421028 Co\n0.735300 0.963495 0.928619 P\n0.220285 0.315942 0.770255 P\n0.256499 0.642799 0.412698 P\n0.279715 0.315942 0.270255 P\n0.264700 0.036505 0.071381 P\n0.720285 0.684058 0.729745 P\n0.756499 0.357201 0.087302 P\n0.779715 0.684058 0.229745 P\n0.743501 0.357201 0.587302 P\n0.235300 0.036505 0.571381 P\n0.764700 0.963495 0.428619 P\n0.243501 0.642799 0.912698 P\n0.259997 0.849064 0.367784 O\n0.875158 0.412996 0.634999 O\n0.289066 0.566959 0.012701 O\n0.064667 0.127256 0.531687 O\n0.288520 0.918034 0.530948 O\n0.759997 0.150936 0.132216 O\n0.935333 0.872744 0.468313 O\n0.718691 0.081924 0.825909 O\n0.788520 0.081966 0.969052 O\n0.740003 0.150936 0.632216 O\n0.228734 0.227003 0.710673 O\n0.271266 0.227003 0.210673 O\n0.273782 0.518290 0.205817 O\n0.726218 0.481710 0.794183 O\n0.710934 0.433041 0.987299 O\n0.071585 0.572049 0.902366 O\n0.211480 0.918034 0.030948 O\n0.728734 0.772997 0.789327 O\n0.210934 0.566959 0.512701 O\n0.364713 0.246824 0.839041 O\n0.281309 0.918076 0.174091 O\n0.053813 0.261143 0.824355 O\n0.781309 0.081924 0.325909 O\n0.240003 0.849064 0.867784 O\n0.435333 0.127256 0.031687 O\n0.635287 0.753176 0.160959 O\n0.428415 0.572049 0.402366 O\n0.375158 0.587004 0.865001 O\n0.571585 0.427951 0.597634 O\n0.946187 0.738857 0.175645 O\n0.928415 0.427951 0.097634 O\n0.773782 0.481710 0.294183 O\n0.771266 0.772997 0.289327 O\n0.131387 0.182416 0.047085 O\n0.368613 0.182416 0.547085 O\n0.226218 0.518290 0.705817 O\n0.218691 0.918076 0.674091 O\n0.564667 0.872744 0.968313 O\n0.135287 0.246824 0.339041 O\n0.631387 0.817584 0.452915 O\n0.789066 0.433041 0.487299 O\n0.864713 0.753176 0.660959 O\n0.446187 0.261143 0.324355 O\n0.624842 0.412996 0.134999 O\n0.868613 0.817584 0.952915 O\n0.124842 0.587004 0.365001 O\n0.711480 0.081966 0.469052 O\n0.553813 0.738857 0.675645 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.063331993148237,
"density_atomic": 0.08028491284100342,
"volume": 1046.2737895269806,
"volume_molar": 7.500961945273918,
"formula_full": "Li12 Co12 P12 O48",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -609.75698984,
"energy_per_atom": -7.259011783809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.12498984,
"band_gap": 3.09,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.2148895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.086000Z",
"spacegroup": 14
},
{
"id": "mp-1518219",
"created_at": "2022-09-04T14:42:29.035609Z",
"structure_string": "Ba4 Sr4 Tb4 Bi4 O24\n1.0\n8.642277 0.000000 0.000000\n0.000000 8.652491 0.000000\n0.000000 0.000000 8.627977\nBa Sr Tb Bi O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.993463 0.222376 0.276760 O\n0.006537 0.777624 0.276760 O\n0.006537 0.222376 0.723240 O\n0.993463 0.777624 0.723240 O\n0.279545 0.992475 0.209270 O\n0.279545 0.007525 0.790730 O\n0.720455 0.007525 0.209270 O\n0.720455 0.992475 0.790730 O\n0.216127 0.287992 0.992425 O\n0.783873 0.287992 0.007575 O\n0.216127 0.712008 0.007575 O\n0.783873 0.712008 0.992425 O\n0.506537 0.277624 0.223240 O\n0.493463 0.722376 0.223240 O\n0.493463 0.277624 0.776760 O\n0.506537 0.722376 0.776760 O\n0.220455 0.507525 0.290730 O\n0.220455 0.492475 0.709270 O\n0.779545 0.492475 0.290730 O\n0.779545 0.507525 0.709270 O\n0.283873 0.212008 0.507575 O\n0.716127 0.212008 0.492425 O\n0.283873 0.787992 0.492425 O\n0.716127 0.787992 0.507575 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Tb",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O-Sr-Tb",
"density": 7.091774188034703,
"density_atomic": 0.06199857024319265,
"volume": 645.1761684680453,
"volume_molar": 9.713354253780107,
"formula_full": "Ba4 Sr4 Tb4 Bi4 O24",
"formula_reduced": "BaSrTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -279.99686221,
"energy_per_atom": -6.99992155525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.50886221,
"band_gap": 1.8169,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.405000Z",
"spacegroup": 48
},
{
"id": "mp-1401310",
"created_at": "2022-09-04T14:42:29.038865Z",
"structure_string": "Mg1 Ni4 O8\n1.0\n1.452838 6.711578 0.000000\n-1.452838 6.711578 0.000000\n0.000000 6.011605 6.864863\nMg Ni O\n1 4 8\ndirect\n0.650644 0.650644 0.817851 Mg\n0.364264 0.364264 0.440829 Ni\n0.853799 0.853799 0.796412 Ni\n0.163197 0.163197 0.158082 Ni\n0.650630 0.650630 0.504823 Ni\n0.139257 0.139257 0.382248 O\n0.548171 0.548171 0.229487 O\n0.469568 0.469568 0.722171 O\n0.861743 0.861743 0.575954 O\n0.842894 0.842894 0.326616 O\n0.206641 0.206641 0.910224 O\n0.169103 0.169103 0.643753 O\n0.785251 0.785251 0.060903 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 4.801082523324089,
"density_atomic": 0.09710456557786365,
"volume": 133.87630048739473,
"volume_molar": 6.201707122793445,
"formula_full": "Mg1 Ni4 O8",
"formula_reduced": "Mg(NiO2)4",
"formula_anonymous": "AB4C8",
"energy": -77.91044888,
"energy_per_atom": -5.9931114523076925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.25044888000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0050847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.987000Z",
"spacegroup": 8
},
{
"id": "mp-1223661",
"created_at": "2022-09-04T14:42:29.040757Z",
"structure_string": "K2 Mg2 Fe2 P4 O16\n1.0\n2.746940 9.438881 0.000000\n-2.746940 9.438881 0.000000\n0.000000 4.793387 8.267058\nK Mg Fe P O\n2 2 2 4 16\ndirect\n0.755891 0.263688 0.240105 K\n0.263688 0.755891 0.740105 K\n0.350894 0.947580 0.265618 Mg\n0.947580 0.350894 0.765618 Mg\n0.053375 0.639243 0.239199 Fe\n0.639243 0.053375 0.739199 Fe\n0.839640 0.433359 0.446263 P\n0.566533 0.150211 0.058702 P\n0.150211 0.566533 0.558702 P\n0.433359 0.839640 0.946263 P\n0.943433 0.524179 0.352679 O\n0.478328 0.054256 0.147917 O\n0.054256 0.478328 0.647917 O\n0.524179 0.943433 0.852679 O\n0.339433 0.869038 0.124747 O\n0.141113 0.648216 0.373235 O\n0.648216 0.141113 0.873235 O\n0.869038 0.339433 0.624747 O\n0.802109 0.984504 0.124551 O\n0.997042 0.216628 0.367590 O\n0.216628 0.997042 0.867590 O\n0.984504 0.802109 0.624551 O\n0.435318 0.349518 0.576500 O\n0.661738 0.554735 0.932896 O\n0.554735 0.661738 0.432896 O\n0.349518 0.435318 0.076500 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"K",
"Mg",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-K-Mg-O-P",
"density": 2.3952745840233534,
"density_atomic": 0.06064886580106906,
"volume": 428.6972172782446,
"volume_molar": 9.929519176422666,
"formula_full": "K2 Mg2 Fe2 P4 O16",
"formula_reduced": "KMgFe(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -192.33426934,
"energy_per_atom": -7.3974718976923075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.83026934,
"band_gap": 2.1744,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0005584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.096000Z",
"spacegroup": 9
},
{
"id": "mp-1186929",
"created_at": "2022-09-04T14:42:29.047363Z",
"structure_string": "Pr1 Y1 In2\n1.0\n0.000000 4.434030 4.434030\n4.434030 0.000000 4.434030\n4.434030 4.434030 0.000000\nPr Y In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Y",
"In"
],
"chemical_system": "In-Pr-Y",
"density": 4.375835663996637,
"density_atomic": 0.0229421499601784,
"volume": 174.35157589602363,
"volume_molar": 26.249243294341934,
"formula_full": "Pr1 Y1 In2",
"formula_reduced": "PrYIn2",
"formula_anonymous": "ABC2",
"energy": -16.16377378,
"energy_per_atom": -4.040943445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.16377378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0087811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.135000Z",
"spacegroup": 225
},
{
"id": "mp-1100723",
"created_at": "2022-09-04T14:42:29.048419Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.928188 0.000000 0.000000\n0.000000 10.199007 0.000000\n0.000000 3.395983 9.756330\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.992606 0.755773 Li\n0.500000 0.007394 0.244227 Li\n0.000000 0.747139 0.757940 Li\n0.000000 0.751651 0.241432 Li\n0.500000 0.500701 0.770721 Li\n0.500000 0.499299 0.229279 Li\n0.000000 0.248349 0.758568 Li\n0.000000 0.252861 0.242060 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Co\n0.500000 0.731948 0.994395 Co\n0.500000 0.755219 0.501444 Co\n0.500000 0.268052 0.005605 Co\n0.500000 0.244781 0.498556 Co\n0.500000 0.109579 0.890007 O\n0.500000 0.118388 0.384850 O\n0.000000 0.877300 0.892248 O\n0.000000 0.864489 0.385440 O\n0.500000 0.636026 0.877303 O\n0.500000 0.610194 0.391614 O\n0.000000 0.363451 0.880550 O\n0.000000 0.374516 0.392167 O\n0.500000 0.881612 0.615150 O\n0.500000 0.890421 0.109993 O\n0.000000 0.625484 0.607833 O\n0.000000 0.636549 0.119450 O\n0.500000 0.389806 0.608386 O\n0.500000 0.363974 0.122697 O\n0.000000 0.135511 0.614560 O\n0.000000 0.122700 0.107752 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.12045283028884,
"density_atomic": 0.10982637529240392,
"volume": 291.36898959655696,
"volume_molar": 5.4833283389045056,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.23672922,
"energy_per_atom": -6.507397788125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.71872922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.406000Z",
"spacegroup": 10
},
{
"id": "mp-755111",
"created_at": "2022-09-04T14:42:29.049790Z",
"structure_string": "Li1 V4 O1 F11\n1.0\n5.274400 0.000540 0.000559\n0.000559 -0.346034 5.557564\n-0.000723 -7.497785 0.026789\nLi V O F\n1 4 1 11\ndirect\n0.982823 0.500069 0.750000 Li\n0.999190 0.000038 0.496438 V\n0.999232 0.000009 0.003561 V\n0.508006 0.501200 0.989956 V\n0.507955 0.498802 0.510090 V\n0.589150 0.500028 0.749941 O\n0.116364 0.000022 0.250029 F\n0.175447 0.316274 0.935478 F\n0.175318 0.683728 0.564495 F\n0.293174 0.805697 0.944035 F\n0.293261 0.194223 0.556001 F\n0.407882 0.499965 0.249903 F\n0.700892 0.191253 0.054919 F\n0.700795 0.808746 0.445061 F\n0.817502 0.690949 0.047514 F\n0.817530 0.309022 0.452586 F\n0.890030 0.999941 0.749985 F\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.2925444344481516,
"density_atomic": 0.07736687186151481,
"volume": 219.73229097887878,
"volume_molar": 7.783875210541683,
"formula_full": "Li1 V4 O1 F11",
"formula_reduced": "LiV4OF11",
"formula_anonymous": "ABC4D11",
"energy": -116.81532169,
"energy_per_atom": -6.87148951117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.24632169,
"band_gap": 0.4658,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.817000Z",
"spacegroup": 3
}
]
}