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=-formation_energy&page=12174",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12172",
"results": [
{
"id": "mp-558102",
"created_at": "2022-09-04T14:46:14.508165Z",
"structure_string": "K2 Li2 Si4 O10\n1.0\n4.874509 0.000000 0.000000\n0.000000 6.084700 0.000000\n0.000000 0.497969 8.288748\nK Li Si O\n2 2 4 10\ndirect\n0.313460 0.029424 0.313780 K\n0.813460 0.970576 0.686220 K\n0.299228 0.129597 0.905617 Li\n0.799228 0.870403 0.094383 Li\n0.779816 0.369889 0.064220 Si\n0.864529 0.559149 0.393830 Si\n0.364529 0.440851 0.606170 Si\n0.279816 0.630111 0.935780 Si\n0.652595 0.146478 0.008286 O\n0.808533 0.807287 0.328642 O\n0.602161 0.593629 0.000997 O\n0.192957 0.518574 0.440311 O\n0.293419 0.629977 0.737126 O\n0.793419 0.370023 0.262874 O\n0.102161 0.406371 0.999003 O\n0.692957 0.481426 0.559689 O\n0.308533 0.192713 0.671358 O\n0.152595 0.853522 0.991714 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Li",
"Si",
"O"
],
"chemical_system": "K-Li-O-Si",
"density": 2.4614208918488387,
"density_atomic": 0.07321726833610324,
"volume": 245.84364329697678,
"volume_molar": 8.225027916031246,
"formula_full": "K2 Li2 Si4 O10",
"formula_reduced": "KLiSi2O5",
"formula_anonymous": "ABC2D5",
"energy": -130.82970246,
"energy_per_atom": -7.268316803333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.95970246,
"band_gap": 4.7068,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021078,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.947000Z",
"spacegroup": 4
},
{
"id": "mp-752504",
"created_at": "2022-09-04T14:46:13.876473Z",
"structure_string": "V4 Sn4 O16\n1.0\n-3.119716 3.367790 4.718873\n-4.856672 -4.499255 0.000106\n7.059038 -2.749509 2.036414\nV Sn O\n4 4 16\ndirect\n0.124771 0.623816 0.249536 V\n0.874760 0.373804 0.749519 V\n0.624746 0.123797 0.249496 V\n0.374763 0.873788 0.749507 V\n0.249779 0.248799 0.499588 Sn\n0.749840 0.748854 0.499679 Sn\n0.499816 0.498817 0.999590 Sn\n0.999769 0.998780 0.999522 Sn\n0.831866 0.622765 0.249565 O\n0.331856 0.122773 0.249578 O\n0.081764 0.872734 0.749508 O\n0.581858 0.372756 0.749553 O\n0.417698 0.622769 0.249552 O\n0.917695 0.122783 0.249578 O\n0.667809 0.872800 0.749616 O\n0.167708 0.372777 0.749572 O\n0.999731 0.312887 0.999461 O\n0.499676 0.812799 0.999362 O\n0.249763 0.562887 0.499531 O\n0.749708 0.062876 0.499428 O\n0.249759 0.934460 0.499522 O\n0.749704 0.434369 0.499419 O\n0.499679 0.184381 0.999360 O\n0.999735 0.684393 0.999462 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"Sn",
"O"
],
"chemical_system": "O-Sn-V",
"density": 5.647908425659963,
"density_atomic": 0.08734251375417655,
"volume": 274.7802755889009,
"volume_molar": 6.894856240283137,
"formula_full": "V4 Sn4 O16",
"formula_reduced": "VSnO4",
"formula_anonymous": "ABC4",
"energy": -186.22100662,
"energy_per_atom": -7.7592086091666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.42900662,
"band_gap": 1.3275000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0005704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.597000Z",
"spacegroup": 65
},
{
"id": "mp-1080495",
"created_at": "2022-09-04T14:46:13.913800Z",
"structure_string": "Zr3 Ga3 Pt3\n1.0\n3.599522 -6.234556 0.000000\n3.599522 6.234556 0.000000\n0.000000 0.000000 3.613654\nZr Ga Pt\n3 3 3\ndirect\n0.397293 0.397293 0.500000 Zr\n0.602707 0.000000 0.500000 Zr\n0.000000 0.602707 0.500000 Zr\n0.736282 0.736282 0.000000 Ga\n0.263718 0.000000 0.000000 Ga\n0.000000 0.263718 0.000000 Ga\n0.666667 0.333333 0.000000 Pt\n0.333333 0.666667 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Ga",
"Pt"
],
"chemical_system": "Ga-Pt-Zr",
"density": 10.935313564613777,
"density_atomic": 0.05549010976313799,
"volume": 162.1910650099072,
"volume_molar": 10.852638038933023,
"formula_full": "Zr3 Ga3 Pt3",
"formula_reduced": "ZrGaPt",
"formula_anonymous": "ABC",
"energy": -61.63824181,
"energy_per_atom": -6.848693534444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.63824181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.472000Z",
"spacegroup": 189
},
{
"id": "mp-759679",
"created_at": "2022-09-04T14:46:13.920882Z",
"structure_string": "Li6 Mn6 F24\n1.0\n3.511870 -6.082738 0.000000\n3.511870 6.082738 0.000000\n0.000000 0.000000 10.711114\nLi Mn F\n6 6 24\ndirect\n0.157898 0.746509 0.323184 Li\n0.253491 0.411389 0.656517 Li\n0.588611 0.842102 0.989850 Li\n0.457629 0.328421 0.087063 Li\n0.870792 0.542371 0.753730 Li\n0.671579 0.129208 0.420397 Li\n0.009786 0.842639 0.011588 Mn\n0.992062 0.370073 0.067697 Mn\n0.378011 0.007938 0.734364 Mn\n0.157361 0.167147 0.344922 Mn\n0.629927 0.621989 0.401031 Mn\n0.832853 0.990214 0.678255 Mn\n0.095179 0.643378 0.154643 F\n0.277242 0.004799 0.929912 F\n0.181366 0.716151 0.687035 F\n0.995201 0.272443 0.263246 F\n0.283849 0.465215 0.020368 F\n0.185242 0.095518 0.665801 F\n0.548198 0.904821 0.821309 F\n0.356622 0.451802 0.487976 F\n0.534785 0.818634 0.353701 F\n0.171700 0.041907 0.152412 F\n0.427514 0.396851 0.261224 F\n0.312226 0.034758 0.405011 F\n0.727557 0.722758 0.596579 F\n0.567084 0.307400 0.763664 F\n0.722532 0.687774 0.071677 F\n0.870207 0.828300 0.819079 F\n0.910276 0.814758 0.332467 F\n0.740316 0.432916 0.430331 F\n0.603149 0.030663 0.594558 F\n0.969337 0.572486 0.927891 F\n0.692600 0.259684 0.096998 F\n0.965242 0.277468 0.738344 F\n0.958093 0.129793 0.485745 F\n0.904482 0.089724 0.999134 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.00176242185346,
"density_atomic": 0.07866840080046854,
"volume": 457.61703090048815,
"volume_molar": 7.655094928488914,
"formula_full": "Li6 Mn6 F24",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -215.46198624,
"energy_per_atom": -5.985055173333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.36598624000004,
"band_gap": 1.2914,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.207000Z",
"spacegroup": 144
},
{
"id": "mp-777834",
"created_at": "2022-09-04T14:46:13.943619Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n4.458769 7.208772 0.000000\n-4.458769 7.208772 0.000000\n0.000000 4.830839 7.206136\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.746560 0.872156 0.907141 Li\n0.004460 0.498718 0.751005 Li\n0.872329 0.744153 0.406786 Li\n0.127844 0.253440 0.092859 Li\n0.501282 0.995540 0.248995 Li\n0.255847 0.127671 0.593214 Li\n0.143028 0.638037 0.900388 Mn\n0.361963 0.856972 0.099612 Mn\n0.637865 0.144455 0.394148 V\n0.855545 0.362135 0.605852 V\n0.449980 0.247047 0.784989 P\n0.048266 0.951734 0.500000 P\n0.752953 0.550020 0.215011 P\n0.251665 0.450080 0.286228 P\n0.943386 0.056614 0.000000 P\n0.549920 0.748335 0.713772 P\n0.541712 0.809526 0.859992 O\n0.967950 0.892843 0.950441 O\n0.383344 0.678962 0.777795 O\n0.233693 0.944434 0.331001 O\n0.253579 0.387152 0.825017 O\n0.612848 0.746421 0.174983 O\n0.919131 0.541633 0.024573 O\n0.882973 0.980115 0.448922 O\n0.931801 0.242847 0.832214 O\n0.321038 0.616656 0.222205 O\n0.546072 0.910969 0.524576 O\n0.190474 0.458288 0.140008 O\n0.819359 0.529530 0.362600 O\n0.458367 0.080869 0.975427 O\n0.682013 0.387880 0.273899 O\n0.055566 0.766307 0.668999 O\n0.107157 0.032050 0.049559 O\n0.089031 0.453928 0.475424 O\n0.397503 0.256134 0.328916 O\n0.743866 0.602497 0.671084 O\n0.757153 0.068199 0.167786 O\n0.612119 0.317987 0.726101 O\n0.019885 0.117027 0.551078 O\n0.470470 0.180641 0.637400 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9509598059418285,
"density_atomic": 0.0863478003376656,
"volume": 463.24283703324033,
"volume_molar": 6.974283926689785,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -303.50447864,
"energy_per_atom": -7.587611966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.28047864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.952000Z",
"spacegroup": 5
},
{
"id": "mp-1517339",
"created_at": "2022-09-04T14:46:14.233472Z",
"structure_string": "Eu2 Ni1 Bi1 O6\n1.0\n-0.000000 -4.075596 -4.075596\n4.075596 0.000000 -4.075596\n4.075596 -4.075596 0.000000\nEu Ni Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ni\n-0.000000 0.000000 0.000000 Bi\n0.744922 0.255078 0.255078 O\n0.255078 0.744922 0.744922 O\n0.744922 0.255078 0.744922 O\n0.255078 0.744922 0.255078 O\n0.744922 0.744922 0.255078 O\n0.255078 0.255078 0.744922 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Ni",
"Bi",
"O"
],
"chemical_system": "Bi-Eu-Ni-O",
"density": 8.187680303872186,
"density_atomic": 0.07385784339268357,
"volume": 135.39523415045463,
"volume_molar": 8.153691582871968,
"formula_full": "Eu2 Ni1 Bi1 O6",
"formula_reduced": "Eu2NiBiO6",
"formula_anonymous": "ABC2D6",
"energy": -80.41423329,
"energy_per_atom": -8.041423329,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.75123329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.990000Z",
"spacegroup": 225
},
{
"id": "mp-627867",
"created_at": "2022-09-04T14:46:14.237642Z",
"structure_string": "Si16 H8 O36\n1.0\n0.000000 5.328434 14.981791\n5.296265 0.000000 14.981791\n5.296265 5.328434 0.000000\nSi H O\n16 8 36\ndirect\n0.458413 0.045978 0.041021 Si\n0.041021 0.454588 0.458413 Si\n0.204022 0.791587 0.795412 Si\n0.795412 0.208979 0.204022 Si\n0.033064 0.466936 0.033064 Si\n0.457376 0.042624 0.457376 Si\n0.783064 0.216936 0.783064 Si\n0.207376 0.792624 0.207376 Si\n0.875752 0.470362 0.825145 Si\n0.460650 0.881124 0.810007 Si\n0.779638 0.374248 0.421259 Si\n0.368876 0.789350 0.401782 Si\n0.810007 0.848218 0.460650 Si\n0.825145 0.828741 0.875752 Si\n0.401782 0.439993 0.368876 Si\n0.421259 0.424855 0.779638 Si\n0.101061 0.163925 0.869505 H\n0.086075 0.148939 0.384491 H\n0.869505 0.865509 0.101061 H\n0.384491 0.380495 0.086075 H\n0.676581 0.232280 0.473234 H\n0.017720 0.573419 0.632095 H\n0.473234 0.617905 0.676581 H\n0.632095 0.776766 0.017720 H\n0.956990 0.304609 0.875271 O\n0.283907 0.983834 0.874648 O\n0.945391 0.293010 0.386870 O\n0.266166 0.966093 0.392389 O\n0.874648 0.857611 0.283907 O\n0.875271 0.863130 0.956990 O\n0.392389 0.375352 0.266166 O\n0.386870 0.374729 0.945391 O\n0.276275 0.634091 0.782595 O\n0.637507 0.278950 0.345403 O\n0.615909 0.973725 0.942961 O\n0.971050 0.612493 0.511861 O\n0.635091 0.278052 0.749416 O\n0.281271 0.633799 0.307497 O\n0.971948 0.614909 0.912559 O\n0.616201 0.968729 0.472567 O\n0.345403 0.738139 0.637507 O\n0.782595 0.307039 0.276275 O\n0.511861 0.904597 0.971050 O\n0.942961 0.467405 0.615909 O\n0.749416 0.337441 0.635091 O\n0.307497 0.777433 0.281271 O\n0.912559 0.500584 0.971948 O\n0.472567 0.942503 0.616201 O\n0.832914 0.854296 0.653113 O\n0.395704 0.417086 0.590323 O\n0.653113 0.659677 0.832914 O\n0.590323 0.596887 0.395704 O\n0.746556 0.262111 0.993232 O\n0.249313 0.773755 0.986083 O\n0.987889 0.503444 0.251899 O\n0.476245 0.000687 0.259151 O\n0.986083 0.990849 0.249313 O\n0.993232 0.998101 0.746556 O\n0.259151 0.263917 0.476245 O\n0.251899 0.256768 0.987889 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Si",
"H",
"O"
],
"chemical_system": "H-O-Si",
"density": 2.029358130771297,
"density_atomic": 0.07095585256339662,
"volume": 845.596209930563,
"volume_molar": 8.4871656705406,
"formula_full": "Si16 H8 O36",
"formula_reduced": "Si4H2O9",
"formula_anonymous": "A2B4C9",
"energy": -453.88285972000006,
"energy_per_atom": -7.564714328666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.15085972,
"band_gap": 2.0370000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.893000Z",
"spacegroup": 43
},
{
"id": "mp-849257",
"created_at": "2022-09-04T14:47:12.372972Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.376270 0.000000 0.000000\n0.000000 5.929548 0.000000\n0.000000 0.000000 11.296547\nLi Fe Si O\n4 4 4 16\ndirect\n0.174378 0.528615 0.169300 Li\n0.325622 0.528615 0.669300 Li\n0.674378 0.028615 0.330700 Li\n0.825622 0.028615 0.830700 Li\n0.826502 0.753391 0.576940 Fe\n0.673498 0.753391 0.076940 Fe\n0.173498 0.253391 0.423060 Fe\n0.326502 0.253391 0.923060 Fe\n0.324014 0.745452 0.417141 Si\n0.175986 0.745452 0.917141 Si\n0.675986 0.245452 0.582859 Si\n0.824014 0.245452 0.082859 Si\n0.233921 0.982635 0.845594 O\n0.266079 0.982635 0.345594 O\n0.872954 0.757941 0.939305 O\n0.173343 0.726329 0.544324 O\n0.627046 0.757941 0.439305 O\n0.326657 0.726329 0.044324 O\n0.251902 0.523909 0.836295 O\n0.248098 0.523909 0.336295 O\n0.766079 0.482635 0.154406 O\n0.733921 0.482635 0.654406 O\n0.826657 0.226329 0.455676 O\n0.372954 0.257941 0.560695 O\n0.673343 0.226329 0.955676 O\n0.127046 0.257941 0.060695 O\n0.751902 0.023909 0.663705 O\n0.748098 0.023909 0.163705 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.8564425221136225,
"density_atomic": 0.0777516577733943,
"volume": 360.12093892075535,
"volume_molar": 7.745353517157683,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -211.85000748,
"energy_per_atom": -7.566071695714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.83400748,
"band_gap": 2.437,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9985563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.310000Z",
"spacegroup": 33
},
{
"id": "mp-760898",
"created_at": "2022-09-04T14:46:13.881941Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.768302 0.000000 0.000000\n0.140435 5.762617 0.000000\n0.146254 0.051816 15.887797\nMn O F\n12 7 17\ndirect\n0.992004 0.155856 0.415116 Mn\n0.028466 0.838769 0.238042 Mn\n0.009667 0.159966 0.075561 Mn\n0.052223 0.171366 0.749245 Mn\n0.022436 0.853514 0.580641 Mn\n0.000938 0.857587 0.918457 Mn\n0.473429 0.321119 0.585055 Mn\n0.490587 0.330689 0.923596 Mn\n0.529905 0.340836 0.259361 Mn\n0.486762 0.649492 0.082407 Mn\n0.503195 0.665542 0.420410 Mn\n0.510123 0.630837 0.755062 Mn\n0.211243 0.096995 0.639900 O\n0.206364 0.121730 0.968929 O\n0.230278 0.888580 0.127259 O\n0.216110 0.899278 0.468599 O\n0.305691 0.387974 0.809842 O\n0.700823 0.382608 0.029486 O\n0.727379 0.387064 0.368857 O\n0.224976 0.118402 0.305914 F\n0.250023 0.876427 0.807117 F\n0.267139 0.396088 0.150930 F\n0.277788 0.618599 0.309685 F\n0.245157 0.400608 0.473594 F\n0.264664 0.602591 0.645218 F\n0.249486 0.614579 0.976449 F\n0.723752 0.618800 0.192671 F\n0.726002 0.625768 0.533196 F\n0.738718 0.614226 0.867235 F\n0.740784 0.380014 0.692886 F\n0.788270 0.125692 0.186345 F\n0.753630 0.114345 0.520657 F\n0.763926 0.891954 0.350721 F\n0.737567 0.882309 0.023804 F\n0.783906 0.120280 0.851028 F\n0.766585 0.859519 0.696724 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.162062674354408,
"density_atomic": 0.08246227439271779,
"volume": 436.5632680533869,
"volume_molar": 7.302904030175298,
"formula_full": "Mn12 O7 F17",
"formula_reduced": "Mn12O7F17",
"formula_anonymous": "A7B12C17",
"energy": -268.79742975,
"energy_per_atom": -7.466595270833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.11842975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.0011375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.672000Z",
"spacegroup": 1
},
{
"id": "mp-1188028",
"created_at": "2022-09-04T14:46:13.890502Z",
"structure_string": "Zr1 P3\n1.0\n-1.889656 1.889656 4.506103\n1.889656 -1.889656 4.506103\n1.889656 1.889656 -4.506103\nZr P\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.500000 0.500000 0.000000 P\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"P"
],
"chemical_system": "P-Zr",
"density": 4.750978834830825,
"density_atomic": 0.062148891068586766,
"volume": 64.36156673472497,
"volume_molar": 9.689860360266183,
"formula_full": "Zr1 P3",
"formula_reduced": "ZrP3",
"formula_anonymous": "AB3",
"energy": -25.75610034,
"energy_per_atom": -6.439025085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.75610034,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.246000Z",
"spacegroup": 139
},
{
"id": "mp-542443",
"created_at": "2022-09-04T14:46:13.893020Z",
"structure_string": "Tl2 Cr6 S10\n1.0\n1.755377 9.756775 0.000000\n-1.755377 9.756775 0.000000\n0.000000 6.439846 10.232408\nTl Cr S\n2 6 10\ndirect\n0.261328 0.261328 0.825736 Tl\n0.738672 0.738672 0.174264 Tl\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.164436 0.164436 0.611882 Cr\n0.835564 0.835564 0.388118 Cr\n0.983514 0.983514 0.772583 Cr\n0.016486 0.016486 0.227417 Cr\n0.075949 0.075949 0.848776 S\n0.924051 0.924051 0.151224 S\n0.410284 0.410284 0.917334 S\n0.589716 0.589716 0.082666 S\n0.575917 0.575917 0.607451 S\n0.424083 0.424083 0.392549 S\n0.744346 0.744346 0.617783 S\n0.255654 0.255654 0.382217 S\n0.920009 0.920009 0.651907 S\n0.079991 0.079991 0.348093 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tl",
"Cr",
"S"
],
"chemical_system": "Cr-S-Tl",
"density": 4.933774513441142,
"density_atomic": 0.051355618891077405,
"volume": 350.49718781847537,
"volume_molar": 11.726352227927867,
"formula_full": "Tl2 Cr6 S10",
"formula_reduced": "TlCr3S5",
"formula_anonymous": "AB3C5",
"energy": -121.10091597000002,
"energy_per_atom": -6.7278286650000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.07091597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0004348,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.899000Z",
"spacegroup": 12
},
{
"id": "mp-553278",
"created_at": "2022-09-04T14:46:13.911600Z",
"structure_string": "Nd4 Se3 O4\n1.0\n2.016351 -6.520808 0.000000\n2.016351 6.520808 0.000000\n0.000000 0.000000 8.502418\nNd Se O\n4 3 4\ndirect\n0.316911 0.683089 0.237014 Nd\n0.316911 0.683089 0.762986 Nd\n0.999116 0.000884 0.000000 Nd\n0.982197 0.017803 0.500000 Nd\n0.643935 0.356065 0.351129 Se\n0.687110 0.312890 0.000000 Se\n0.643935 0.356065 0.648871 Se\n0.911967 0.088033 0.756119 O\n0.412253 0.587747 0.000000 O\n0.383882 0.616118 0.500000 O\n0.911967 0.088033 0.243881 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Nd",
"Se",
"O"
],
"chemical_system": "Nd-O-Se",
"density": 6.519694385800747,
"density_atomic": 0.04919859374899907,
"volume": 223.58362631500603,
"volume_molar": 12.240473357274604,
"formula_full": "Nd4 Se3 O4",
"formula_reduced": "Nd4Se3O4",
"formula_anonymous": "A3B4C4",
"energy": -83.80122995,
"energy_per_atom": -7.618293631818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.63722995,
"band_gap": 1.3232999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.028000Z",
"spacegroup": 38
}
]
}