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=is_theoretical&page=1743",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=1741",
"results": [
{
"id": "mp-5711",
"created_at": "2022-09-04T14:41:23.577918Z",
"structure_string": "Pr14 Al14 Co12\n1.0\n13.960131 0.000000 0.000000\n0.000000 13.960131 0.000000\n0.000000 0.000000 4.183631\nPr Al Co\n14 14 12\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Pr\n0.868283 0.368283 0.500000 Pr\n0.368283 0.131717 0.500000 Pr\n0.631717 0.868283 0.500000 Pr\n0.131717 0.631717 0.500000 Pr\n0.047552 0.261649 0.000000 Pr\n0.261649 0.952448 0.000000 Pr\n0.738351 0.047552 0.000000 Pr\n0.952448 0.738351 0.000000 Pr\n0.452448 0.761649 0.000000 Pr\n0.547552 0.238351 0.000000 Pr\n0.761649 0.547552 0.000000 Pr\n0.238351 0.452448 0.000000 Pr\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.714572 0.214572 0.500000 Al\n0.214572 0.285428 0.500000 Al\n0.785428 0.714572 0.500000 Al\n0.285428 0.785428 0.500000 Al\n0.139609 0.099231 0.500000 Al\n0.099231 0.860391 0.500000 Al\n0.900769 0.139609 0.500000 Al\n0.860391 0.900769 0.500000 Al\n0.360391 0.599231 0.500000 Al\n0.639609 0.400769 0.500000 Al\n0.599231 0.639609 0.500000 Al\n0.400769 0.360391 0.500000 Al\n0.572847 0.072847 0.500000 Co\n0.072847 0.427153 0.500000 Co\n0.927153 0.572847 0.500000 Co\n0.427153 0.927153 0.500000 Co\n0.334224 0.288870 0.000000 Co\n0.288870 0.665776 0.000000 Co\n0.711130 0.334224 0.000000 Co\n0.665776 0.711130 0.000000 Co\n0.165776 0.788870 0.000000 Co\n0.834224 0.211130 0.000000 Co\n0.788870 0.834224 0.000000 Co\n0.211130 0.165776 0.000000 Co\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Co"
],
"chemical_system": "Al-Co-Pr",
"density": 6.227361543408948,
"density_atomic": 0.049060009911115955,
"volume": 815.3280048754505,
"volume_molar": 12.275050027324824,
"formula_full": "Pr14 Al14 Co12",
"formula_reduced": "Pr7Al7Co6",
"formula_anonymous": "A6B7C7",
"energy": -218.98422599,
"energy_per_atom": -5.47460564975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.98422599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043169,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.563000Z",
"spacegroup": 127
},
{
"id": "mp-620372",
"created_at": "2022-09-04T14:41:19.629076Z",
"structure_string": "Rb8 Se20\n1.0\n7.064931 0.000000 0.000000\n0.000000 7.337395 0.000000\n0.000000 0.000000 18.762928\nRb Se\n8 20\ndirect\n0.586790 0.241434 0.162168 Rb\n0.623065 0.413542 0.510191 Rb\n0.913210 0.758566 0.662168 Rb\n0.876935 0.586458 0.010191 Rb\n0.123065 0.086458 0.489809 Rb\n0.376935 0.913542 0.989809 Rb\n0.413210 0.741434 0.337832 Rb\n0.086790 0.258566 0.837832 Rb\n0.905030 0.083315 0.018962 Se\n0.428837 0.864141 0.625967 Se\n0.036414 0.874804 0.201945 Se\n0.963586 0.374804 0.298055 Se\n0.258147 0.355870 0.652448 Se\n0.071163 0.135859 0.125967 Se\n0.559774 0.744200 0.160425 Se\n0.536414 0.625196 0.798055 Se\n0.571163 0.364141 0.874033 Se\n0.094970 0.583315 0.481038 Se\n0.594970 0.916685 0.518962 Se\n0.059774 0.755800 0.839575 Se\n0.758147 0.144130 0.347552 Se\n0.928837 0.635859 0.374033 Se\n0.940226 0.255800 0.660425 Se\n0.463586 0.125196 0.701945 Se\n0.741853 0.855870 0.847552 Se\n0.440226 0.244200 0.339575 Se\n0.241853 0.644130 0.152448 Se\n0.405030 0.416685 0.981038 Se\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Rb",
"Se"
],
"chemical_system": "Rb-Se",
"density": 3.8634221116738487,
"density_atomic": 0.02878774156317126,
"volume": 972.6362152639638,
"volume_molar": 20.919114987833037,
"formula_full": "Rb8 Se20",
"formula_reduced": "Rb2Se5",
"formula_anonymous": "A2B5",
"energy": -103.48269607,
"energy_per_atom": -3.6958105739285716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.04269607,
"band_gap": 0.7442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.12e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.087000Z",
"spacegroup": 19
},
{
"id": "mp-28707",
"created_at": "2022-09-04T14:41:25.726058Z",
"structure_string": "Pr4 Nb20 O56\n1.0\n6.348448 0.000000 0.000000\n0.000000 7.789654 0.000000\n0.000000 0.000000 20.558687\nPr Nb O\n4 20 56\ndirect\n0.953973 0.000000 0.264176 Pr\n0.953973 0.000000 0.735824 Pr\n0.046027 0.500000 0.235824 Pr\n0.046027 0.500000 0.764176 Pr\n0.497161 0.751307 0.500000 Nb\n0.497161 0.248693 0.500000 Nb\n0.502839 0.251307 0.000000 Nb\n0.502839 0.748693 0.000000 Nb\n0.051182 0.751789 0.093411 Nb\n0.051182 0.248211 0.906589 Nb\n0.948818 0.251789 0.406589 Nb\n0.948818 0.748211 0.593411 Nb\n0.948818 0.748211 0.406589 Nb\n0.948818 0.251789 0.593411 Nb\n0.051182 0.248211 0.093411 Nb\n0.051182 0.751789 0.906589 Nb\n0.410744 0.752219 0.327212 Nb\n0.410744 0.247781 0.672788 Nb\n0.589256 0.252219 0.172788 Nb\n0.589256 0.747781 0.827212 Nb\n0.589256 0.747781 0.172788 Nb\n0.589256 0.252219 0.827212 Nb\n0.410744 0.247781 0.327212 Nb\n0.410744 0.752219 0.672788 Nb\n0.328886 0.000000 0.319605 O\n0.328886 0.000000 0.680395 O\n0.671114 0.500000 0.180395 O\n0.671114 0.500000 0.819605 O\n0.335008 0.712343 0.222931 O\n0.335008 0.287657 0.777069 O\n0.664992 0.212343 0.277069 O\n0.664992 0.787657 0.722931 O\n0.664992 0.787657 0.277069 O\n0.664992 0.212343 0.722931 O\n0.335008 0.287657 0.222931 O\n0.335008 0.712343 0.777069 O\n0.610909 0.000000 0.171727 O\n0.610909 0.000000 0.828273 O\n0.389091 0.500000 0.328273 O\n0.389091 0.500000 0.671727 O\n0.910374 0.500000 0.401317 O\n0.910374 0.500000 0.598683 O\n0.089626 0.000000 0.098683 O\n0.234227 0.244005 0.435869 O\n0.089626 0.000000 0.901317 O\n0.499905 0.000000 0.000000 O\n0.765773 0.744005 0.064131 O\n0.765773 0.255995 0.935869 O\n0.925787 0.768955 0.817071 O\n0.925787 0.231045 0.182929 O\n0.074213 0.268955 0.682929 O\n0.074213 0.731045 0.317071 O\n0.074213 0.731045 0.682929 O\n0.074213 0.268955 0.317071 O\n0.925787 0.231045 0.817071 O\n0.925787 0.768955 0.182929 O\n0.158775 0.735714 0.000000 O\n0.158775 0.264286 0.000000 O\n0.841225 0.235714 0.500000 O\n0.841225 0.764286 0.500000 O\n0.609067 0.754766 0.596740 O\n0.609067 0.245234 0.403260 O\n0.390933 0.254766 0.903260 O\n0.390933 0.745234 0.096740 O\n0.390933 0.745234 0.903260 O\n0.390933 0.254766 0.096740 O\n0.609067 0.245234 0.596740 O\n0.609067 0.754766 0.403260 O\n0.504375 0.500000 0.000000 O\n0.495625 0.000000 0.500000 O\n0.086408 0.500000 0.883874 O\n0.086408 0.500000 0.116126 O\n0.913592 0.000000 0.616126 O\n0.913592 0.000000 0.383874 O\n0.765773 0.744005 0.935869 O\n0.765773 0.255995 0.064131 O\n0.234227 0.244005 0.564131 O\n0.234227 0.755995 0.435869 O\n0.234227 0.755995 0.564131 O\n0.500095 0.500000 0.500000 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Pr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Pr",
"density": 5.418864874800061,
"density_atomic": 0.07868806722955382,
"volume": 1016.6725758636177,
"volume_molar": 7.653181698353107,
"formula_full": "Pr4 Nb20 O56",
"formula_reduced": "PrNb5O14",
"formula_anonymous": "AB5C14",
"energy": -750.2957305799999,
"energy_per_atom": -9.37869663225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -711.82373058,
"band_gap": 1.7755999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.173000Z",
"spacegroup": 59
},
{
"id": "mp-1004",
"created_at": "2022-09-04T14:41:28.886115Z",
"structure_string": "Nb3 Si1\n1.0\n4.083869 0.000000 0.000000\n0.000000 4.083869 0.000000\n0.000000 0.000000 4.083869\nNb Si\n3 1\ndirect\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nb",
"Si"
],
"chemical_system": "Nb-Si",
"density": 7.479896923636696,
"density_atomic": 0.05872791514495705,
"volume": 68.11071004524632,
"volume_molar": 10.254307078900482,
"formula_full": "Nb3 Si1",
"formula_reduced": "Nb3Si",
"formula_anonymous": "AB3",
"energy": -36.591200830000005,
"energy_per_atom": -9.147800207500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.66220083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045468,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.980000Z",
"spacegroup": 221
},
{
"id": "mp-5548",
"created_at": "2022-09-04T14:41:28.893790Z",
"structure_string": "Ta4 Cd4 O14\n1.0\n0.000000 5.259702 5.259702\n5.259702 0.000000 5.259702\n5.259702 5.259702 0.000000\nTa Cd O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Ta\n0.125000 0.625000 0.625000 Ta\n0.625000 0.625000 0.125000 Ta\n0.625000 0.125000 0.625000 Ta\n0.125000 0.125000 0.125000 Cd\n0.625000 0.125000 0.125000 Cd\n0.125000 0.125000 0.625000 Cd\n0.125000 0.625000 0.125000 Cd\n0.558369 0.558369 0.941631 O\n0.308369 0.308369 0.691631 O\n0.941631 0.558369 0.941631 O\n0.941631 0.558369 0.558369 O\n0.558369 0.941631 0.941631 O\n0.558369 0.941631 0.558369 O\n0.308369 0.691631 0.308369 O\n0.691631 0.308369 0.691631 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.941631 0.941631 0.558369 O\n0.691631 0.308369 0.308369 O\n0.308369 0.691631 0.691631 O\n0.691631 0.691631 0.308369 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Cd",
"O"
],
"chemical_system": "Cd-O-Ta",
"density": 7.973791075905666,
"density_atomic": 0.0755978193598865,
"volume": 291.0136851338013,
"volume_molar": 7.966024431645777,
"formula_full": "Ta4 Cd4 O14",
"formula_reduced": "Ta2Cd2O7",
"formula_anonymous": "A2B2C7",
"energy": -179.56712539,
"energy_per_atom": -8.162142063181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.94912539,
"band_gap": 2.0269,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.925000Z",
"spacegroup": 227
},
{
"id": "mp-28029",
"created_at": "2022-09-04T14:41:23.293832Z",
"structure_string": "Tc4 P12\n1.0\n3.116889 0.000000 0.000000\n0.000000 5.172768 0.000000\n0.000000 0.000000 15.442661\nTc P\n4 12\ndirect\n0.250000 0.350500 0.650486 Tc\n0.750000 0.649500 0.349514 Tc\n0.750000 0.850500 0.849514 Tc\n0.250000 0.149500 0.150486 Tc\n0.250000 0.522328 0.792810 P\n0.750000 0.477672 0.207190 P\n0.750000 0.022328 0.707190 P\n0.250000 0.977672 0.292810 P\n0.250000 0.353077 0.012799 P\n0.750000 0.646923 0.987201 P\n0.750000 0.853077 0.487201 P\n0.250000 0.146923 0.512799 P\n0.250000 0.319686 0.381452 P\n0.750000 0.680314 0.618548 P\n0.750000 0.819686 0.118548 P\n0.250000 0.180314 0.881452 P\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tc",
"P"
],
"chemical_system": "P-Tc",
"density": 5.09327311765305,
"density_atomic": 0.0642618920013569,
"volume": 248.98115355305998,
"volume_molar": 9.371247208023133,
"formula_full": "Tc4 P12",
"formula_reduced": "TcP3",
"formula_anonymous": "AB3",
"energy": -113.51304312,
"energy_per_atom": -7.094565195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.51304312,
"band_gap": 0.4506000000000014,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0579271,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.808000Z",
"spacegroup": 62
},
{
"id": "mp-999488",
"created_at": "2022-09-04T14:41:26.512739Z",
"structure_string": "Na1 Dy1 Se2\n1.0\n7.112785 -2.076422 0.000000\n7.112785 2.076422 0.000000\n6.506619 0.000000 3.545017\nNa Dy Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Dy\n0.742683 0.742683 0.742683 Se\n0.257317 0.257317 0.257317 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Dy",
"Se"
],
"chemical_system": "Dy-Na-Se",
"density": 5.445755294504542,
"density_atomic": 0.0381993849599722,
"volume": 104.71372783073497,
"volume_molar": 15.765020212525387,
"formula_full": "Na1 Dy1 Se2",
"formula_reduced": "NaDySe2",
"formula_anonymous": "ABC2",
"energy": -20.66676296,
"energy_per_atom": -5.16669074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.72276296,
"band_gap": 1.9209000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.627000Z",
"spacegroup": 166
},
{
"id": "mp-695979",
"created_at": "2022-09-04T14:41:29.035254Z",
"structure_string": "Al2 H36 Br6 O36\n1.0\n10.521935 0.000000 0.000000\n-2.062038 10.799277 0.000000\n-3.815993 -5.307192 10.821060\nAl H Br O\n2 36 6 36\ndirect\n0.212331 0.734032 0.907900 Al\n0.787669 0.265968 0.092100 Al\n0.807318 0.102301 0.522597 H\n0.192682 0.897699 0.477403 H\n0.155545 0.528685 0.257256 H\n0.844455 0.471315 0.742744 H\n0.014799 0.860921 0.747034 H\n0.985201 0.139079 0.252966 H\n0.591441 0.692254 0.280403 H\n0.408559 0.307746 0.719597 H\n0.339972 0.231354 0.251575 H\n0.660028 0.768646 0.748425 H\n0.480109 0.925759 0.763017 H\n0.519891 0.074241 0.236983 H\n0.419341 0.133585 0.897970 H\n0.580659 0.866415 0.102030 H\n0.553708 0.551502 0.172595 H\n0.446292 0.448498 0.827405 H\n0.320316 0.625583 0.763089 H\n0.679684 0.374417 0.236911 H\n0.236823 0.495419 0.924405 H\n0.763177 0.504581 0.075595 H\n0.134545 0.279857 0.612570 H\n0.865455 0.720143 0.387430 H\n0.383593 0.631120 0.998403 H\n0.616407 0.368880 0.001597 H\n0.601876 0.725446 0.755532 H\n0.398124 0.274554 0.244468 H\n0.305571 0.043215 0.554826 H\n0.694429 0.956785 0.445174 H\n0.344753 0.780698 0.773570 H\n0.655247 0.219302 0.226430 H\n0.732533 0.217661 0.702657 H\n0.267467 0.782339 0.297343 H\n0.329614 0.899329 0.659678 H\n0.670386 0.100671 0.340322 H\n0.622508 0.752063 0.137087 H\n0.377492 0.247937 0.862913 H\n0.392779 0.567331 0.332484 Br\n0.607221 0.432669 0.667516 Br\n0.027763 0.496135 0.368792 Br\n0.972237 0.503865 0.631208 Br\n0.318956 0.979496 0.030371 Br\n0.681044 0.020504 0.969629 Br\n0.620800 0.123955 0.272782 O\n0.379200 0.876045 0.727218 O\n0.718703 0.410421 0.059177 O\n0.281297 0.589579 0.940823 O\n0.345354 0.480612 0.586168 O\n0.654646 0.519388 0.413832 O\n0.830299 0.231338 0.706651 O\n0.169701 0.768662 0.293349 O\n0.945675 0.307196 0.215007 O\n0.054325 0.692804 0.784993 O\n0.068401 0.050254 0.355900 O\n0.931599 0.949746 0.644100 O\n0.217052 0.504494 0.211796 O\n0.782948 0.495506 0.788204 O\n0.479436 0.731139 0.361138 O\n0.520564 0.268861 0.638862 O\n0.631645 0.638238 0.224741 O\n0.368355 0.361762 0.775259 O\n0.289668 0.419559 0.470952 O\n0.710332 0.580441 0.529048 O\n0.945175 0.055564 0.261934 O\n0.054825 0.944436 0.738066 O\n0.900474 0.345455 0.489799 O\n0.099526 0.654545 0.510201 O\n0.556192 0.766537 0.072530 O\n0.443808 0.233463 0.927470 O\n0.330782 0.718147 0.818529 O\n0.669218 0.281853 0.181471 O\n0.153307 0.776787 0.032049 O\n0.846693 0.223213 0.967951 O\n0.138749 0.170468 0.453178 O\n0.861251 0.829532 0.546822 O\n0.063512 0.191333 0.547237 O\n0.936488 0.808667 0.452763 O\n0.263492 0.960882 0.561037 O\n0.736508 0.039118 0.438963 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"H",
"Br",
"O"
],
"chemical_system": "Al-Br-H-O",
"density": 1.5471821833924315,
"density_atomic": 0.06506237109381631,
"volume": 1229.5893717836452,
"volume_molar": 9.255950342351355,
"formula_full": "Al2 H36 Br6 O36",
"formula_reduced": "AlH18(BrO6)3",
"formula_anonymous": "AB3C18D18",
"energy": -382.86910836,
"energy_per_atom": -4.7858638545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.13710836,
"band_gap": 0.1195999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0011327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.292000Z",
"spacegroup": 2
},
{
"id": "mp-1194488",
"created_at": "2022-09-04T14:41:28.783194Z",
"structure_string": "K2 Zn4 P4 O16\n1.0\n5.251543 0.000000 0.000000\n-2.612307 8.632384 0.000000\n-1.924597 -1.862588 9.216667\nK Zn P O\n2 4 4 16\ndirect\n0.411535 0.706403 0.678390 K\n0.588465 0.293597 0.321610 K\n0.689897 0.891221 0.111978 Zn\n0.310103 0.108779 0.888022 Zn\n0.220383 0.614900 0.234849 Zn\n0.779617 0.385100 0.765151 Zn\n0.153802 0.249722 0.601729 P\n0.846198 0.750278 0.398271 P\n0.912015 0.245183 0.052258 P\n0.087985 0.754817 0.947742 P\n0.286525 0.761521 0.099257 O\n0.713475 0.238479 0.900743 O\n0.900362 0.305176 0.599083 O\n0.099638 0.694824 0.400917 O\n0.968593 0.403530 0.154138 O\n0.031407 0.596470 0.845862 O\n0.167401 0.197599 0.444434 O\n0.832599 0.802401 0.555566 O\n0.181854 0.221956 0.031420 O\n0.818146 0.778044 0.968580 O\n0.581711 0.602936 0.332795 O\n0.418289 0.397064 0.667205 O\n0.848483 0.882654 0.312545 O\n0.151517 0.117346 0.687455 O\n0.738439 0.113584 0.116210 O\n0.261561 0.886416 0.883790 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Zn",
"P",
"O"
],
"chemical_system": "K-O-P-Zn",
"density": 2.86035487022003,
"density_atomic": 0.06222741702139471,
"volume": 417.82225977756417,
"volume_molar": 9.677632542468375,
"formula_full": "K2 Zn4 P4 O16",
"formula_reduced": "KZn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -169.00211897999998,
"energy_per_atom": -6.5000814992307685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.01011898,
"band_gap": 0.0285999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0025321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.129000Z",
"spacegroup": 2
},
{
"id": "mp-1018121",
"created_at": "2022-09-04T14:41:23.294729Z",
"structure_string": "Ti1 Pd2\n1.0\n-1.637398 1.637398 4.388233\n1.637398 -1.637398 4.388233\n1.637398 1.637398 -4.388233\nTi Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.656865 0.656865 0.000000 Pd\n0.343135 0.343135 0.000000 Pd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ti",
"Pd"
],
"chemical_system": "Pd-Ti",
"density": 9.199063316304281,
"density_atomic": 0.0637474876049525,
"volume": 47.060678196311095,
"volume_molar": 9.446867611974945,
"formula_full": "Ti1 Pd2",
"formula_reduced": "TiPd2",
"formula_anonymous": "AB2",
"energy": -20.14603019,
"energy_per_atom": -6.715343396666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.14603019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014123,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.713000Z",
"spacegroup": 139
},
{
"id": "mp-19346",
"created_at": "2022-09-04T14:41:28.788733Z",
"structure_string": "Fe6 P4 O16\n1.0\n4.862986 0.000000 0.000000\n0.000000 6.128855 0.000000\n0.000000 0.065718 10.573737\nFe P O\n6 4 16\ndirect\n0.484753 0.236078 0.217424 Fe\n0.984753 0.763922 0.282576 Fe\n0.515247 0.763922 0.782576 Fe\n0.015247 0.236078 0.717424 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.933186 0.262539 0.399076 P\n0.433186 0.737461 0.100924 P\n0.066814 0.737461 0.600924 P\n0.566814 0.262539 0.899076 P\n0.680458 0.254709 0.036055 O\n0.180458 0.745291 0.463945 O\n0.319542 0.745291 0.963945 O\n0.819542 0.254709 0.536055 O\n0.749792 0.719481 0.604837 O\n0.249792 0.280519 0.895163 O\n0.250208 0.280519 0.395163 O\n0.750208 0.719481 0.104837 O\n0.786062 0.470028 0.337799 O\n0.286062 0.529972 0.162201 O\n0.673776 0.071708 0.817114 O\n0.173776 0.928292 0.682886 O\n0.326224 0.928292 0.182886 O\n0.826224 0.071708 0.317114 O\n0.713938 0.470028 0.837799 O\n0.213938 0.529972 0.662201 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.767187247927257,
"density_atomic": 0.0825016202950185,
"volume": 315.14532571634714,
"volume_molar": 7.299421197384193,
"formula_full": "Fe6 P4 O16",
"formula_reduced": "Fe3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -211.34294584999995,
"energy_per_atom": -8.128574840384614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.81494585,
"band_gap": 3.4932,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.200000Z",
"spacegroup": 14
},
{
"id": "mp-559951",
"created_at": "2022-09-04T14:41:22.862058Z",
"structure_string": "Sr2 Ta4 Bi4 O18\n1.0\n2.807801 -12.754366 0.000000\n2.807801 12.754366 0.000000\n0.000000 0.000000 5.593824\nSr Ta Bi O\n2 4 4 18\ndirect\n0.019135 0.019135 0.000000 Sr\n0.519135 0.519135 0.500000 Sr\n0.932065 0.098727 0.502941 Ta\n0.098727 0.932065 0.497059 Ta\n0.432065 0.598727 0.997059 Ta\n0.598727 0.432065 0.002941 Ta\n0.718850 0.119677 0.978351 Bi\n0.119677 0.718850 0.021649 Bi\n0.619677 0.218850 0.478351 Bi\n0.218850 0.619677 0.521649 Bi\n0.197096 0.882157 0.464165 O\n0.963003 0.460873 0.260635 O\n0.460873 0.963003 0.739365 O\n0.697096 0.382157 0.035835 O\n0.525612 0.525612 0.000000 O\n0.025612 0.025612 0.500000 O\n0.675649 0.831322 0.268313 O\n0.831322 0.675649 0.731687 O\n0.218023 0.364512 0.731519 O\n0.960873 0.463003 0.760635 O\n0.718023 0.864512 0.768481 O\n0.331322 0.175649 0.768313 O\n0.864512 0.718023 0.231519 O\n0.175649 0.331322 0.231687 O\n0.382157 0.697096 0.964165 O\n0.364512 0.218023 0.268481 O\n0.882157 0.197096 0.535835 O\n0.463003 0.960873 0.239365 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sr-Ta",
"density": 8.384334645728545,
"density_atomic": 0.06988662020394057,
"volume": 400.64893563734273,
"volume_molar": 8.617015306258065,
"formula_full": "Sr2 Ta4 Bi4 O18",
"formula_reduced": "SrTa2Bi2O9",
"formula_anonymous": "AB2C2D9",
"energy": -234.64017923,
"energy_per_atom": -8.380006401071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.27417923,
"band_gap": 2.2706000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.538000Z",
"spacegroup": 41
}
]
}