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=12093",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12091",
"results": [
{
"id": "mp-1177667",
"created_at": "2022-09-04T14:46:34.264060Z",
"structure_string": "Li12 Fe4 P4 C4 O28\n1.0\n4.969869 0.000000 0.000000\n-0.748173 8.487704 0.000000\n-0.087237 -0.164832 13.030677\nLi Fe P C O\n12 4 4 4 28\ndirect\n0.235466 0.094892 0.127821 Li\n0.233783 0.101474 0.629036 Li\n0.746361 0.274543 0.513178 Li\n0.749197 0.272757 0.245660 Li\n0.764759 0.280574 0.738544 Li\n0.220824 0.351336 0.867802 Li\n0.249196 0.719902 0.982617 Li\n0.248526 0.722221 0.263945 Li\n0.247999 0.725392 0.490303 Li\n0.245138 0.720034 0.764407 Li\n0.766490 0.903075 0.378225 Li\n0.767372 0.898772 0.870564 Li\n0.753252 0.260505 0.993981 Fe\n0.212370 0.334139 0.376331 Fe\n0.787981 0.664808 0.124241 Fe\n0.782197 0.662421 0.625044 Fe\n0.276403 0.409736 0.124128 P\n0.277248 0.410355 0.626386 P\n0.719221 0.589130 0.373679 P\n0.716463 0.588374 0.875255 P\n0.302206 0.034837 0.374253 C\n0.293754 0.039762 0.881514 C\n0.703379 0.964423 0.624994 C\n0.699724 0.964523 0.124780 C\n0.045950 0.070353 0.880618 O\n0.055057 0.070805 0.372905 O\n0.641051 0.112438 0.122446 O\n0.639014 0.108976 0.625848 O\n0.496550 0.148548 0.374583 O\n0.486658 0.155495 0.886365 O\n0.168408 0.309128 0.531261 O\n0.160950 0.309112 0.030883 O\n0.179419 0.309059 0.218242 O\n0.177260 0.310022 0.718371 O\n0.818438 0.422581 0.373051 O\n0.822005 0.422520 0.871863 O\n0.594023 0.429011 0.623636 O\n0.593534 0.423239 0.119253 O\n0.403817 0.571593 0.373109 O\n0.404562 0.573453 0.876082 O\n0.184292 0.577688 0.127071 O\n0.178571 0.578075 0.625335 O\n0.829869 0.692849 0.465947 O\n0.823996 0.689221 0.280053 O\n0.827960 0.691267 0.784444 O\n0.830779 0.688925 0.969971 O\n0.503872 0.853959 0.126454 O\n0.513555 0.848071 0.623852 O\n0.361110 0.889194 0.375105 O\n0.362385 0.895547 0.875400 O\n0.945823 0.930229 0.125663 O\n0.951787 0.930656 0.625505 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.799213269329041,
"density_atomic": 0.09460219144782626,
"volume": 549.6701419298341,
"volume_molar": 6.365751858212768,
"formula_full": "Li12 Fe4 P4 C4 O28",
"formula_reduced": "Li3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -375.50239645,
"energy_per_atom": -7.221199931730769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.24239645,
"band_gap": 3.747500000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.527000Z",
"spacegroup": 1
},
{
"id": "mp-1111088",
"created_at": "2022-09-04T14:46:34.287052Z",
"structure_string": "Na2 Al1 Au1 F6\n1.0\n0.000000 4.249950 4.249950\n4.249950 0.000000 4.249950\n4.249950 4.249950 0.000000\nNa Al Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Au\n0.785777 0.214223 0.214223 F\n0.214223 0.214223 0.785777 F\n0.214223 0.785777 0.785777 F\n0.214223 0.785777 0.214223 F\n0.785777 0.214223 0.785777 F\n0.785777 0.785777 0.214223 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Al",
"Au",
"F"
],
"chemical_system": "Al-Au-F-Na",
"density": 4.152466985187246,
"density_atomic": 0.06513561864103322,
"volume": 153.52583131374976,
"volume_molar": 9.245541664674167,
"formula_full": "Na2 Al1 Au1 F6",
"formula_reduced": "Na2AlAuF6",
"formula_anonymous": "ABC2D6",
"energy": -48.12761924,
"energy_per_atom": -4.812761924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.35561924,
"band_gap": 0.9051,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.431000Z",
"spacegroup": 225
},
{
"id": "mp-640051",
"created_at": "2022-09-04T14:46:34.307052Z",
"structure_string": "Pu4 Ni4 Sn2\n1.0\n7.115634 0.000000 0.000000\n0.000000 7.115634 0.000000\n0.000000 0.000000 3.902533\nPu Ni Sn\n4 4 2\ndirect\n0.174747 0.325253 0.500000 Pu\n0.674747 0.174747 0.500000 Pu\n0.825253 0.674747 0.500000 Pu\n0.325253 0.825253 0.500000 Pu\n0.123253 0.623253 0.000000 Ni\n0.623253 0.876747 0.000000 Ni\n0.376747 0.123253 0.000000 Ni\n0.876747 0.376747 0.000000 Ni\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pu",
"Ni",
"Sn"
],
"chemical_system": "Ni-Pu-Sn",
"density": 12.170318219990898,
"density_atomic": 0.050608820146771656,
"volume": 197.59401564784162,
"volume_molar": 11.89938975564945,
"formula_full": "Pu4 Ni4 Sn2",
"formula_reduced": "Pu2Ni2Sn",
"formula_anonymous": "AB2C2",
"energy": -91.42410913,
"energy_per_atom": -9.142410913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.42410913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.5423837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.759000Z",
"spacegroup": 127
},
{
"id": "mp-1263007",
"created_at": "2022-09-04T14:46:34.364571Z",
"structure_string": "Ca4 Mn2 Fe2 Si8 H10 O30\n1.0\n9.267055 -0.288962 3.278185\n0.326519 8.556622 5.111388\n0.473272 1.251206 9.570089\nCa Mn Fe Si H O\n4 2 2 8 10 30\ndirect\n0.405224 0.167203 0.351995 Ca\n0.487797 0.705965 0.162477 Ca\n0.512203 0.294035 0.837523 Ca\n0.594776 0.832797 0.648005 Ca\n0.208011 0.999182 0.274978 Mn\n0.791989 0.000818 0.725022 Mn\n0.105007 0.788719 0.163783 Fe\n0.894993 0.211281 0.836217 Fe\n0.978833 0.205164 0.390322 Si\n0.203458 0.200250 0.872084 Si\n0.181278 0.557951 0.507973 Si\n0.229230 0.760833 0.805076 Si\n0.770770 0.239167 0.194924 Si\n0.818722 0.442049 0.492027 Si\n0.796542 0.799750 0.127916 Si\n0.021167 0.794836 0.609678 Si\n0.093610 0.444926 0.386965 H\n0.502061 0.987415 0.199645 H\n0.375252 0.396349 0.586872 H\n0.259588 0.579010 0.897943 H\n0.854554 0.657051 0.995049 H\n0.145446 0.342949 0.004951 H\n0.740412 0.420990 0.102057 H\n0.624749 0.603651 0.413128 H\n0.497939 0.012585 0.800355 H\n0.906390 0.555074 0.613035 H\n0.804495 0.199893 0.044903 O\n0.954447 0.389690 0.365850 O\n0.151034 0.162434 0.350906 O\n0.927172 0.227179 0.234213 O\n0.854448 0.463260 0.636036 O\n0.372101 0.190633 0.767156 O\n0.109268 0.315232 0.721741 O\n0.105644 0.026400 0.066121 O\n0.351384 0.520648 0.510150 O\n0.361307 0.890927 0.615879 O\n0.230052 0.307580 0.944011 O\n0.417562 0.489027 0.097988 O\n0.233762 0.773367 0.303517 O\n0.461050 0.439388 0.242460 O\n0.433823 0.080346 0.162777 O\n0.566177 0.919654 0.837223 O\n0.538950 0.560612 0.757540 O\n0.766238 0.226633 0.696483 O\n0.582438 0.510973 0.902012 O\n0.769948 0.692420 0.055989 O\n0.638693 0.109073 0.384121 O\n0.648616 0.479352 0.489850 O\n0.894356 0.973600 0.933879 O\n0.890732 0.684768 0.278259 O\n0.627899 0.809367 0.232844 O\n0.145552 0.536740 0.363964 O\n0.072828 0.772821 0.765787 O\n0.848966 0.837566 0.649094 O\n0.045553 0.610310 0.634150 O\n0.195505 0.800107 0.955097 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Ca",
"Mn",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Ca-Fe-H-Mn-O-Si",
"density": 2.647326539416719,
"density_atomic": 0.08141208898957586,
"volume": 687.8585317614235,
"volume_molar": 7.3971087522039705,
"formula_full": "Ca4 Mn2 Fe2 Si8 H10 O30",
"formula_reduced": "Ca2MnFeSi4(HO3)5",
"formula_anonymous": "ABC2D4E5F15",
"energy": -391.02240046,
"energy_per_atom": -6.982542865357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.56440046,
"band_gap": 1.1626,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0005552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.397000Z",
"spacegroup": 2
},
{
"id": "mp-1111403",
"created_at": "2022-09-04T14:46:34.619095Z",
"structure_string": "Rb2 Bi1 Au1 F6\n1.0\n0.000000 4.749641 4.749641\n4.749641 0.000000 4.749641\n4.749641 4.749641 0.000000\nRb Bi Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Au\n0.761565 0.238435 0.238435 F\n0.238435 0.238435 0.761565 F\n0.238435 0.761565 0.761565 F\n0.238435 0.761565 0.238435 F\n0.761565 0.238435 0.761565 F\n0.761565 0.761565 0.238435 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Bi",
"Au",
"F"
],
"chemical_system": "Au-Bi-F-Rb",
"density": 5.353464907133315,
"density_atomic": 0.046664610986767135,
"volume": 214.29515404801592,
"volume_molar": 12.905155818630355,
"formula_full": "Rb2 Bi1 Au1 F6",
"formula_reduced": "Rb2BiAuF6",
"formula_anonymous": "ABC2D6",
"energy": -44.23899116999999,
"energy_per_atom": -4.4238991169999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.46699117,
"band_gap": 1.3242999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.644000Z",
"spacegroup": 225
},
{
"id": "mp-754050",
"created_at": "2022-09-04T14:46:34.632387Z",
"structure_string": "Mn2 O3 F1\n1.0\n4.629124 -0.172006 0.000000\n-0.172006 4.629124 0.000000\n0.000000 0.000000 3.011986\nMn O F\n2 3 1\ndirect\n0.016393 0.983607 0.000000 Mn\n0.487959 0.512041 0.500000 Mn\n0.193888 0.806112 0.500000 O\n0.302177 0.307672 0.000000 O\n0.692328 0.697823 0.000000 O\n0.807256 0.192744 0.500000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.556793413413328,
"density_atomic": 0.0930895013678658,
"volume": 64.45409967649887,
"volume_molar": 6.469194346849111,
"formula_full": "Mn2 O3 F1",
"formula_reduced": "Mn2O3F",
"formula_anonymous": "AB2C3",
"energy": -47.3179241,
"energy_per_atom": -7.8863206833333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.4589241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9998999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.196000Z",
"spacegroup": 38
},
{
"id": "mp-6912",
"created_at": "2022-09-04T14:47:14.901953Z",
"structure_string": "Mn4 Sb2\n1.0\n2.263753 -3.920936 0.000000\n2.263753 3.920936 0.000000\n0.000000 0.000000 5.491964\nMn Sb\n4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb",
"density": 7.890578572265406,
"density_atomic": 0.0615424498701088,
"volume": 97.49368139655752,
"volume_molar": 9.785344543011046,
"formula_full": "Mn4 Sb2",
"formula_reduced": "Mn2Sb",
"formula_anonymous": "AB2",
"energy": -44.03520388,
"energy_per_atom": -7.339200646666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.65120388,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.3459138,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.018000Z",
"spacegroup": 194
},
{
"id": "mp-1194747",
"created_at": "2022-09-04T14:46:34.245193Z",
"structure_string": "Ca8 P8 H8 O32\n1.0\n6.958806 0.000000 0.000000\n0.000000 10.194087 0.000000\n0.000000 5.666025 9.706348\nCa P H O\n8 8 8 32\ndirect\n0.012516 0.039788 0.752700 Ca\n0.487484 0.039788 0.252700 Ca\n0.987484 0.960212 0.247300 Ca\n0.512516 0.960212 0.747300 Ca\n0.810489 0.697704 0.065747 Ca\n0.689511 0.697704 0.565747 Ca\n0.189511 0.302296 0.934253 Ca\n0.310489 0.302296 0.434253 Ca\n0.750346 0.104081 0.939000 P\n0.749654 0.104081 0.439000 P\n0.249654 0.895919 0.061000 P\n0.250346 0.895919 0.561000 P\n0.508723 0.330425 0.700864 P\n0.991277 0.330425 0.200864 P\n0.491277 0.669575 0.299136 P\n0.008723 0.669575 0.799136 P\n0.919520 0.354496 0.583371 H\n0.580480 0.354496 0.083371 H\n0.080480 0.645504 0.416629 H\n0.419520 0.645504 0.916629 H\n0.134013 0.357975 0.630715 H\n0.365987 0.357975 0.130715 H\n0.865987 0.642025 0.369285 H\n0.634013 0.642025 0.869285 H\n0.943218 0.182969 0.880209 O\n0.556782 0.182969 0.380209 O\n0.056782 0.817031 0.119791 O\n0.443218 0.817031 0.619791 O\n0.729871 0.977526 0.900726 O\n0.770129 0.977526 0.400726 O\n0.270129 0.022474 0.099274 O\n0.229871 0.022474 0.599274 O\n0.576142 0.223570 0.864629 O\n0.923858 0.223570 0.364629 O\n0.423858 0.776430 0.135371 O\n0.076142 0.776430 0.635371 O\n0.723372 0.045295 0.092816 O\n0.776628 0.045295 0.592816 O\n0.276628 0.954705 0.907184 O\n0.223372 0.954705 0.407184 O\n0.667168 0.445375 0.625177 O\n0.832832 0.445375 0.125177 O\n0.332832 0.554625 0.374823 O\n0.167168 0.554625 0.874823 O\n0.317529 0.394094 0.717027 O\n0.182471 0.394094 0.217027 O\n0.682471 0.605906 0.282973 O\n0.817529 0.605906 0.782973 O\n0.476551 0.222443 0.644381 O\n0.023449 0.222443 0.144381 O\n0.523449 0.777557 0.355619 O\n0.976551 0.777557 0.855619 O\n0.049263 0.313467 0.587070 O\n0.450737 0.313467 0.087070 O\n0.950737 0.686533 0.412930 O\n0.549263 0.686533 0.912930 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-O-P",
"density": 2.6249559286341504,
"density_atomic": 0.08132968760137517,
"volume": 688.5554543683396,
"volume_molar": 7.404603334414104,
"formula_full": "Ca8 P8 H8 O32",
"formula_reduced": "CaPHO4",
"formula_anonymous": "ABCD4",
"energy": -400.61171296,
"energy_per_atom": -7.153780588571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.62771296,
"band_gap": 5.052,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.817000Z",
"spacegroup": 14
},
{
"id": "mp-1521771",
"created_at": "2022-09-04T14:46:34.259941Z",
"structure_string": "Ba1 Sr1 La1 Nb1 O6\n1.0\n-0.000000 -4.367769 -4.367769\n4.367769 -0.000000 -4.367769\n4.367769 -4.367769 0.000000\nBa Sr La Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Nb\n0.731031 0.268969 0.268969 O\n0.268969 0.731031 0.731031 O\n0.731031 0.268969 0.731031 O\n0.268969 0.731031 0.268969 O\n0.731031 0.731031 0.268969 O\n0.268969 0.268969 0.731031 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"Nb",
"O"
],
"chemical_system": "Ba-La-Nb-O-Sr",
"density": 5.507734452019315,
"density_atomic": 0.06000549456603814,
"volume": 166.65140538079643,
"volume_molar": 10.035982210549776,
"formula_full": "Ba1 Sr1 La1 Nb1 O6",
"formula_reduced": "BaSrLaNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.51442406,
"energy_per_atom": -8.151442406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.39242406,
"band_gap": 2.9712,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.225000Z",
"spacegroup": 216
},
{
"id": "mp-16431",
"created_at": "2022-09-04T14:46:34.286612Z",
"structure_string": "Nd1 Fe4 P12\n1.0\n-3.905510 3.905510 3.905510\n3.905510 -3.905510 3.905510\n3.905510 3.905510 -3.905510\nNd Fe P\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.151582 0.798434 0.646852 P\n0.151582 0.504730 0.353148 P\n0.848418 0.495270 0.646852 P\n0.353148 0.151582 0.504730 P\n0.798434 0.646852 0.151582 P\n0.848418 0.201566 0.353148 P\n0.646852 0.151582 0.798434 P\n0.495270 0.646852 0.848418 P\n0.646852 0.848418 0.495270 P\n0.504730 0.353148 0.151582 P\n0.353148 0.848418 0.201566 P\n0.201566 0.353148 0.848418 P\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"P"
],
"chemical_system": "Fe-Nd-P",
"density": 5.152058035997023,
"density_atomic": 0.07134370637464717,
"volume": 238.2831067218166,
"volume_molar": 8.441025937699305,
"formula_full": "Nd1 Fe4 P12",
"formula_reduced": "Nd(FeP3)4",
"formula_anonymous": "AB4C12",
"energy": -113.71079314,
"energy_per_atom": -6.688870184705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.71079314,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.023000Z",
"spacegroup": 204
},
{
"id": "mp-1097395",
"created_at": "2022-09-04T14:46:34.304902Z",
"structure_string": "Tl2 In1 Pb1\n1.0\n-5.766527 7.514047 8.680641\n5.766527 -7.514047 8.680641\n5.766527 7.514047 -8.680641\nTl In Pb\n2 1 1\ndirect\n0.000000 0.252926 0.252926 Tl\n0.000000 0.747074 0.747074 Tl\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"In",
"Pb"
],
"chemical_system": "In-Pb-Tl",
"density": 0.8065633058515917,
"density_atomic": 0.00265864264866434,
"volume": 1504.5271322979554,
"volume_molar": 226.51185419843574,
"formula_full": "Tl2 In1 Pb1",
"formula_reduced": "Tl2InPb",
"formula_anonymous": "ABC2",
"energy": -6.87408756,
"energy_per_atom": -1.71852189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.87408756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.615826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.762000Z",
"spacegroup": 71
},
{
"id": "mp-1215136",
"created_at": "2022-09-04T14:46:34.312417Z",
"structure_string": "Ca6 Fe30 O50\n1.0\n-0.000000 -6.075948 -0.000000\n5.229513 -3.037974 -0.575541\n5.255174 -3.037974 31.547139\nCa Fe O\n6 30 50\ndirect\n0.925087 0.970894 0.086749 Ca\n0.982731 0.029106 0.913251 Ca\n0.818319 0.864553 0.406878 Ca\n0.089750 0.135447 0.593122 Ca\n0.255330 0.299703 0.099366 Ca\n0.654399 0.700297 0.900634 Ca\n0.742213 0.269463 0.172239 Fe\n0.183915 0.730537 0.827761 Fe\n0.214778 0.256625 0.227875 Fe\n0.699278 0.743375 0.772125 Fe\n0.612696 -0.000000 0.000000 Fe\n0.333038 0.896005 0.328859 Fe\n0.557901 0.103995 0.671141 Fe\n0.538241 0.582926 0.249829 Fe\n0.370996 0.417074 0.750171 Fe\n0.349707 0.378363 0.328947 Fe\n0.057017 0.621637 0.671053 Fe\n0.863049 0.909194 0.271919 Fe\n0.044162 0.090806 0.728081 Fe\n0.227170 0.771740 0.172147 Fe\n0.171057 0.228260 0.827853 Fe\n0.452959 0.158806 0.500034 Fe\n0.111799 0.841194 0.499966 Fe\n0.802814 0.500000 0.500000 Fe\n0.950665 0.338452 0.999900 Fe\n0.289016 0.661548 0.000100 Fe\n0.686279 0.215315 0.827537 Fe\n0.729132 0.784685 0.172463 Fe\n0.755476 0.802124 0.593280 Fe\n0.150881 0.197876 0.406720 Fe\n0.594917 0.641351 0.075911 Fe\n0.312179 0.358649 0.924089 Fe\n0.479512 0.523271 0.426164 Fe\n0.428948 0.476729 0.573836 Fe\n0.574639 0.605149 0.671186 Fe\n0.850974 0.394851 0.328814 Fe\n0.705255 0.547579 0.562873 O\n0.815708 0.452421 0.437127 O\n0.885530 0.928405 0.212573 O\n0.026509 0.071595 0.787427 O\n0.190335 0.236074 0.291584 O\n0.717994 0.763926 0.708416 O\n0.501917 0.138354 0.562757 O\n0.203028 0.861646 0.437243 O\n0.072250 0.098855 0.141661 O\n0.312766 0.901145 0.858339 O\n0.791483 0.859500 0.487878 O\n0.138860 0.140500 0.512122 O\n0.406283 0.246135 0.437125 O\n0.089543 0.753865 0.562875 O\n0.212032 0.723768 0.290910 O\n0.226710 0.276232 0.709090 O\n0.301118 0.636803 0.061561 O\n-0.000518 0.363197 0.938439 O\n0.465838 0.049142 0.363552 O\n0.878532 0.950858 0.636448 O\n0.399322 0.899111 0.212140 O\n0.510573 0.100889 0.787860 O\n0.599093 0.115494 0.141797 O\n0.856384 0.884506 0.858203 O\n0.577028 0.619699 0.139178 O\n0.335905 0.380301 0.860822 O\n0.441613 0.926078 0.636462 O\n0.004152 0.073922 0.363538 O\n0.605505 0.046939 0.938403 O\n0.590847 0.953061 0.061597 O\n0.906397 0.347813 0.061420 O\n0.315630 0.652187 0.938580 O\n0.678057 0.726515 0.290979 O\n0.695550 0.273485 0.709021 O\n0.950239 0.000000 0.000000 O\n0.511268 0.556218 0.787643 O\n0.855129 0.443782 0.212357 O\n0.903617 0.488662 0.636482 O\n0.028761 0.511338 0.363518 O\n0.400898 0.442819 0.212160 O\n0.055877 0.557181 0.787840 O\n0.284179 0.332039 0.002235 O\n0.618452 0.667961 0.997765 O\n0.500070 0.545078 0.362202 O\n0.407350 0.454922 0.637798 O\n0.681229 0.257374 0.291014 O\n0.229618 0.742626 0.708986 O\n0.434515 0.500000 0.500000 O\n0.055871 0.641993 0.141914 O\n0.839778 0.358007 0.858086 O\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.417939001312265,
"density_atomic": 0.08425063910733784,
"volume": 1020.7637699986278,
"volume_molar": 7.147887332139537,
"formula_full": "Ca6 Fe30 O50",
"formula_reduced": "Ca3(Fe3O5)5",
"formula_anonymous": "A3B15C25",
"energy": -674.42171681,
"energy_per_atom": -7.842112986162791,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -572.39171681,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 148.1571524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.312000Z",
"spacegroup": 5
}
]
}