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=12150",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12148",
"results": [
{
"id": "mp-1516963",
"created_at": "2022-09-04T14:45:13.428087Z",
"structure_string": "Ba1 Na1 Y1 W1 O6\n1.0\n0.000000 -4.206783 -4.206783\n4.206783 -0.000000 -4.206783\n4.206783 -4.206783 0.000000\nBa Na Y W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 W\n0.767546 0.232454 0.232454 O\n0.232454 0.767546 0.767546 O\n0.767546 0.232454 0.767546 O\n0.232454 0.767546 0.232454 O\n0.767546 0.767546 0.232454 O\n0.232454 0.232454 0.767546 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Y",
"W",
"O"
],
"chemical_system": "Ba-Na-O-W-Y",
"density": 5.9002836943415495,
"density_atomic": 0.06716138965345123,
"volume": 148.89507277320206,
"volume_molar": 8.966670867106664,
"formula_full": "Ba1 Na1 Y1 W1 O6",
"formula_reduced": "BaNaYWO6",
"formula_anonymous": "ABCDE6",
"energy": -81.54636978,
"energy_per_atom": -8.154636978000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.98636978,
"band_gap": 2.8552,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.624000Z",
"spacegroup": 216
},
{
"id": "mp-559904",
"created_at": "2022-09-04T14:45:21.000109Z",
"structure_string": "Na8 Li24 Si8 O32\n1.0\n-5.437285 5.437285 6.368213\n5.437285 -5.437285 6.368213\n5.437285 5.437285 -6.368213\nNa Li Si O\n8 24 8 32\ndirect\n0.455898 0.999082 0.014109 Na\n0.984974 0.441789 0.985891 Na\n0.000918 0.015026 0.456815 Na\n0.294102 0.250918 0.485891 Na\n0.191789 0.705898 0.956815 Na\n0.749082 0.234974 0.043185 Na\n0.558211 0.544102 0.543185 Na\n0.765026 0.808211 0.514109 Na\n0.841883 0.471584 0.689932 Li\n0.298588 0.661056 0.321370 Li\n0.451412 0.588944 0.178630 Li\n0.698102 0.562742 0.867018 Li\n0.338944 0.660314 0.637532 Li\n0.968348 0.098049 0.189932 Li\n0.848049 0.158117 0.629701 Li\n0.528416 0.218348 0.370299 Li\n0.221584 0.031652 0.129701 Li\n0.312742 0.945724 0.364640 Li\n0.339686 0.977218 0.678630 Li\n0.781652 0.151951 0.310068 Li\n0.022782 0.701412 0.362468 Li\n0.901951 0.091883 0.870299 Li\n0.168916 0.301898 0.864640 Li\n0.695724 0.831085 0.132982 Li\n0.727218 0.548588 0.137532 Li\n0.908117 0.778416 0.810068 Li\n0.411056 0.589686 0.862468 Li\n0.410314 0.272782 0.821370 Li\n0.054276 0.418915 0.367018 Li\n0.437258 0.304276 0.135360 Li\n0.581085 0.948102 0.635360 Li\n0.051898 0.687258 0.632982 Li\n0.001337 0.781011 0.142638 Si\n0.638373 0.858699 0.857362 Si\n0.218989 0.361627 0.220326 Si\n0.608699 0.251337 0.720326 Si\n0.111627 0.391301 0.642638 Si\n0.748663 0.468989 0.357362 Si\n0.531011 0.888373 0.279674 Si\n0.141301 0.998663 0.779674 Si\n0.640307 0.384965 0.909063 O\n0.186047 0.576897 0.686379 O\n0.999488 0.376957 0.724524 O\n0.249668 0.436047 0.109150 O\n0.623043 0.347567 0.622531 O\n0.890518 0.499668 0.313621 O\n0.924901 0.664727 0.932054 O\n0.725036 0.000512 0.377469 O\n0.615035 0.524097 0.255342 O\n0.750512 0.873043 0.775476 O\n0.414727 0.982673 0.239827 O\n0.007154 0.075099 0.739827 O\n0.825099 0.585273 0.567946 O\n0.017327 0.257154 0.432054 O\n0.326897 0.140518 0.890850 O\n0.652433 0.274964 0.275476 O\n0.109693 0.865035 0.590937 O\n0.500332 0.813953 0.390850 O\n0.097567 0.975036 0.224524 O\n0.134965 0.725903 0.244658 O\n0.335273 0.267327 0.260173 O\n0.024964 0.249488 0.122531 O\n0.126957 0.902433 0.877469 O\n0.274097 0.518755 0.409063 O\n0.475903 0.731245 0.090937 O\n0.268755 0.359693 0.744658 O\n0.859482 0.750332 0.186379 O\n0.481245 0.890307 0.755342 O\n0.742846 0.174901 0.760173 O\n0.563953 0.673103 0.813621 O\n0.732673 0.992846 0.067946 O\n0.423103 0.109482 0.609150 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Li",
"Si",
"O"
],
"chemical_system": "Li-Na-O-Si",
"density": 2.3971961588469592,
"density_atomic": 0.0956072285452392,
"volume": 753.0811330435251,
"volume_molar": 6.2988341484561055,
"formula_full": "Na8 Li24 Si8 O32",
"formula_reduced": "NaLi3SiO4",
"formula_anonymous": "ABC3D4",
"energy": -448.6734535,
"energy_per_atom": -6.231575743055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.6894535,
"band_gap": 4.4978,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.206000Z",
"spacegroup": 88
},
{
"id": "mp-2254",
"created_at": "2022-09-04T14:45:16.866941Z",
"structure_string": "Al16 O24\n1.0\n4.886431 0.000000 0.000000\n0.000000 8.396838 0.000000\n0.000000 0.000000 9.024800\nAl O\n16 24\ndirect\n0.676133 0.152429 0.206868 Al\n0.823867 0.652429 0.706868 Al\n0.683401 0.839895 0.016022 Al\n0.816599 0.339895 0.516022 Al\n0.316599 0.160105 0.516022 Al\n0.172353 0.030960 0.006151 Al\n0.685537 0.153885 0.794707 Al\n0.185537 0.346115 0.794707 Al\n0.314463 0.846115 0.294707 Al\n0.827647 0.969040 0.506151 Al\n0.672353 0.469040 0.006151 Al\n0.176133 0.347571 0.206868 Al\n0.323867 0.847571 0.706868 Al\n0.814463 0.653885 0.294707 Al\n0.327647 0.530960 0.506151 Al\n0.183401 0.660105 0.016022 Al\n0.977248 0.511715 0.141725 O\n0.343122 0.839051 0.905742 O\n0.020766 0.823956 0.134871 O\n0.482468 0.668659 0.647526 O\n0.843122 0.660949 0.905742 O\n0.342478 0.168647 0.880132 O\n0.979234 0.176044 0.634871 O\n0.156878 0.339051 0.405742 O\n0.982468 0.831341 0.647526 O\n0.520766 0.676044 0.134871 O\n0.522752 0.011715 0.641725 O\n0.656878 0.160949 0.405742 O\n0.657811 0.501340 0.412355 O\n0.517532 0.331341 0.147526 O\n0.017532 0.168659 0.147526 O\n0.022752 0.488285 0.641725 O\n0.157811 0.998660 0.412355 O\n0.157522 0.668647 0.380132 O\n0.479234 0.323956 0.634871 O\n0.657522 0.831353 0.380132 O\n0.477248 0.988285 0.141725 O\n0.842189 0.001340 0.912355 O\n0.342189 0.498660 0.912355 O\n0.842478 0.331353 0.880132 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.6578780308123657,
"density_atomic": 0.10802265819438059,
"volume": 370.29268367033046,
"volume_molar": 5.574886658652209,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -315.06683609,
"energy_per_atom": -7.87667090225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.57883609,
"band_gap": 4.8274,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.738000Z",
"spacegroup": 33
},
{
"id": "mp-1234711",
"created_at": "2022-09-04T14:45:13.448613Z",
"structure_string": "Sm6 Mg1 Sb10 O24\n1.0\n9.108674 -0.000000 -3.220403\n-4.554338 7.888344 -3.220403\n0.000000 0.000000 9.661209\nSm Mg Sb O\n6 1 10 24\ndirect\n0.500000 0.750000 0.250000 Sm\n0.250000 0.750000 0.500000 Sm\n0.750000 0.250000 0.500000 Sm\n0.250000 0.500000 0.750000 Sm\n0.750000 0.500000 0.250000 Sm\n0.500000 0.250000 0.750000 Sm\n0.000000 0.000000 0.000000 Mg\n1.000000 1.000000 0.506259 Sb\n0.000000 0.506259 0.000000 Sb\n0.506259 0.000000 0.000000 Sb\n0.493741 0.493741 0.493741 Sb\n0.710667 1.000000 0.710667 Sb\n0.289333 0.000000 0.289333 Sb\n1.000000 0.289333 0.289333 Sb\n0.000000 0.710667 0.710667 Sb\n0.710667 0.710667 1.000000 Sb\n0.289333 0.289333 0.000000 Sb\n0.275687 0.801453 0.801453 O\n0.525766 0.525766 0.724313 O\n0.525766 0.724313 0.525766 O\n0.198547 1.000000 0.474234 O\n0.198547 0.474234 1.000000 O\n0.000000 0.198547 0.474234 O\n0.000000 0.474234 0.198547 O\n0.474234 0.198547 1.000000 O\n0.801453 0.801453 0.275687 O\n0.801453 0.275687 0.801453 O\n0.474234 1.000000 0.198547 O\n0.724313 0.525766 0.525766 O\n0.797156 0.295365 0.295365 O\n0.498207 0.498207 0.202844 O\n0.498207 0.202844 0.498207 O\n0.704635 0.000000 0.501793 O\n0.202844 0.498207 0.498207 O\n0.501793 1.000000 0.704635 O\n0.295365 0.797156 0.295365 O\n0.295365 0.295365 0.797156 O\n0.501793 0.704635 1.000000 O\n1.000000 0.501793 0.704635 O\n0.000000 0.704635 0.501793 O\n0.704635 0.501793 1.000000 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Sm",
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb-Sm",
"density": 6.047312089214185,
"density_atomic": 0.05906243925547972,
"volume": 694.180608129829,
"volume_molar": 10.196227646390806,
"formula_full": "Sm6 Mg1 Sb10 O24",
"formula_reduced": "Sm6Mg(Sb5O12)2",
"formula_anonymous": "AB6C10D24",
"energy": -292.67533208,
"energy_per_atom": -7.138422733658536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.18733208,
"band_gap": 0.4074999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.740000Z",
"spacegroup": 217
},
{
"id": "mp-1333330",
"created_at": "2022-09-04T14:45:16.788210Z",
"structure_string": "Mg4 Cr4 Ni4 P8 O36\n1.0\n6.274368 0.000000 0.000000\n0.000000 7.427145 0.000000\n0.000000 0.000000 14.052585\nMg Cr Ni P O\n4 4 4 8 36\ndirect\n0.250000 0.428405 0.275650 Mg\n0.250000 0.071595 0.775650 Mg\n0.750000 0.571595 0.724350 Mg\n0.750000 0.928405 0.224350 Mg\n0.250000 0.856706 0.382993 Cr\n0.750000 0.143294 0.617007 Cr\n0.750000 0.356706 0.117007 Cr\n0.250000 0.643294 0.882993 Cr\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.750000 0.853815 0.432046 P\n0.250000 0.146185 0.567954 P\n0.250000 0.353815 0.067954 P\n0.750000 0.646185 0.932046 P\n0.250000 0.884518 0.195921 P\n0.750000 0.115482 0.804079 P\n0.750000 0.384518 0.304079 P\n0.250000 0.615482 0.695921 P\n0.538442 0.110842 0.861004 O\n0.038442 0.889158 0.138996 O\n0.461558 0.610842 0.638996 O\n0.961558 0.389158 0.361004 O\n0.461558 0.889158 0.138996 O\n0.961558 0.110842 0.861004 O\n0.538442 0.389158 0.361004 O\n0.038442 0.610842 0.638996 O\n0.750000 0.835860 0.977196 O\n0.250000 0.164140 0.022804 O\n0.250000 0.335860 0.522804 O\n0.750000 0.664140 0.477196 O\n0.250000 0.648059 0.443965 O\n0.750000 0.351941 0.556035 O\n0.750000 0.148059 0.056035 O\n0.250000 0.851941 0.943965 O\n0.250000 0.708774 0.260058 O\n0.750000 0.291226 0.739942 O\n0.750000 0.208774 0.239942 O\n0.250000 0.791226 0.760058 O\n0.937672 0.624366 0.861711 O\n0.437672 0.375634 0.138289 O\n0.062328 0.124366 0.638289 O\n0.562328 0.875634 0.361711 O\n0.062328 0.375634 0.138289 O\n0.562328 0.624366 0.861711 O\n0.937672 0.875634 0.361711 O\n0.437672 0.124366 0.638289 O\n0.250000 0.468294 0.773599 O\n0.750000 0.531706 0.226401 O\n0.750000 0.968294 0.726401 O\n0.250000 0.031706 0.273599 O\n0.250000 0.493629 0.988760 O\n0.750000 0.506371 0.011240 O\n0.750000 0.993629 0.511240 O\n0.250000 0.006371 0.488760 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mg",
"Cr",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Mg-Ni-O-P",
"density": 3.458076802244151,
"density_atomic": 0.08551453063277327,
"volume": 654.8594675737846,
"volume_molar": 7.042242663835691,
"formula_full": "Mg4 Cr4 Ni4 P8 O36",
"formula_reduced": "MgCrNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -426.64140152,
"energy_per_atom": -7.618596455714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.74940152,
"band_gap": 0.4870000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.035000Z",
"spacegroup": 62
},
{
"id": "mp-569604",
"created_at": "2022-09-04T14:45:20.988305Z",
"structure_string": "Sb4 H72 C12 N12 Cl24\n1.0\n8.155063 0.000000 0.000000\n0.000000 13.092433 0.000000\n0.000000 11.265224 15.299975\nSb H C N Cl\n4 72 12 12 24\ndirect\n0.834455 0.125393 0.277567 Sb\n0.165545 0.874607 0.722433 Sb\n0.665545 0.125393 0.777567 Sb\n0.334455 0.874607 0.222433 Sb\n0.310171 0.294556 0.645730 H\n0.635072 0.686323 0.636345 H\n0.060610 0.563066 0.828659 H\n0.522869 0.344649 0.065685 H\n0.327344 0.766681 0.034432 H\n0.722480 0.587036 0.131058 H\n0.189829 0.294556 0.145730 H\n0.893002 0.104740 0.563421 H\n0.580815 0.470444 0.328934 H\n0.852164 0.721019 0.453873 H\n0.866028 0.995558 0.088533 H\n0.277520 0.412964 0.868942 H\n0.172656 0.766681 0.534432 H\n0.477131 0.655351 0.934315 H\n0.606633 0.141948 0.575366 H\n0.072848 0.533072 0.753128 H\n0.439390 0.563066 0.328659 H\n0.135663 0.211253 0.695720 H\n0.222480 0.412964 0.368942 H\n0.364928 0.313677 0.363655 H\n0.156734 0.439968 0.511569 H\n0.436843 0.867114 0.513565 H\n0.352164 0.278981 0.046127 H\n0.606998 0.104740 0.063421 H\n0.648608 0.092143 0.982685 H\n0.633972 0.995558 0.588533 H\n0.844730 0.636417 0.338774 H\n0.364337 0.211253 0.195720 H\n0.939390 0.436934 0.171341 H\n0.080815 0.529556 0.171066 H\n0.893367 0.141948 0.075366 H\n0.635663 0.788747 0.804280 H\n0.106998 0.895260 0.436579 H\n0.689829 0.705444 0.354270 H\n0.147836 0.278981 0.546127 H\n0.022869 0.655351 0.434315 H\n0.572848 0.466928 0.746872 H\n0.560610 0.436934 0.671341 H\n0.366028 0.004442 0.411467 H\n0.563157 0.132886 0.486435 H\n0.344730 0.363583 0.161226 H\n0.148608 0.907857 0.517315 H\n0.919185 0.470444 0.828934 H\n0.843266 0.560032 0.488431 H\n0.777520 0.587036 0.631058 H\n0.647836 0.721019 0.953873 H\n0.351392 0.907857 0.017315 H\n0.936843 0.132886 0.986435 H\n0.393367 0.858052 0.424634 H\n0.977131 0.344649 0.565685 H\n0.851392 0.092143 0.482685 H\n0.864928 0.686323 0.136345 H\n0.611571 0.660406 0.554231 H\n0.343266 0.439968 0.011569 H\n0.827344 0.233319 0.465568 H\n0.427152 0.533072 0.253128 H\n0.864337 0.788747 0.304280 H\n0.656734 0.560032 0.988431 H\n0.419185 0.529556 0.671066 H\n0.155270 0.363583 0.661226 H\n0.388429 0.339594 0.445769 H\n0.655270 0.636417 0.838774 H\n0.111571 0.339594 0.945769 H\n0.810171 0.705444 0.854270 H\n0.133972 0.004442 0.911467 H\n0.063157 0.867114 0.013565 H\n0.927152 0.466928 0.246872 H\n0.106633 0.858052 0.924634 H\n0.135072 0.313677 0.863655 H\n0.888429 0.660406 0.054231 H\n0.672656 0.233319 0.965568 H\n0.393002 0.895260 0.936579 H\n0.610855 0.655652 0.938748 C\n0.357939 0.901076 0.457219 C\n0.649344 0.617714 0.621616 C\n0.142061 0.901076 0.957219 C\n0.110855 0.344348 0.561252 C\n0.889145 0.655652 0.438748 C\n0.642061 0.098924 0.542781 C\n0.850656 0.617714 0.121616 C\n0.350656 0.382286 0.378384 C\n0.857939 0.098924 0.042781 C\n0.389145 0.344348 0.061252 C\n0.149344 0.382286 0.878384 C\n0.814570 0.134777 0.511726 N\n0.185430 0.865223 0.488274 N\n0.314570 0.865223 0.988274 N\n0.817550 0.700384 0.352829 N\n0.682450 0.700384 0.852829 N\n0.182450 0.299616 0.647171 N\n0.317550 0.299616 0.147171 N\n0.456016 0.494335 0.318116 N\n0.043984 0.494335 0.818116 N\n0.685430 0.134777 0.011726 N\n0.543984 0.505665 0.681884 N\n0.956016 0.505665 0.181884 N\n0.133378 0.733052 0.217480 Cl\n0.060562 0.952228 0.283342 Cl\n0.567703 0.805166 0.173357 Cl\n0.783930 0.948161 0.442137 Cl\n0.839686 0.439786 0.367579 Cl\n0.924596 0.328291 0.111885 Cl\n0.716070 0.948161 0.942137 Cl\n0.283930 0.051839 0.057863 Cl\n0.075404 0.671709 0.888115 Cl\n0.633378 0.266948 0.282520 Cl\n0.160314 0.560214 0.632421 Cl\n0.432297 0.194834 0.826643 Cl\n0.560562 0.047772 0.216658 Cl\n0.932297 0.805166 0.673357 Cl\n0.866622 0.266948 0.782520 Cl\n0.660314 0.439786 0.867579 Cl\n0.939438 0.047772 0.716658 Cl\n0.439438 0.952228 0.783342 Cl\n0.067703 0.194834 0.326643 Cl\n0.366622 0.733052 0.717480 Cl\n0.339686 0.560214 0.132421 Cl\n0.424596 0.671709 0.388115 Cl\n0.575404 0.328291 0.611885 Cl\n0.216070 0.051839 0.557863 Cl\n",
"nsites": 124,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.751130263427312,
"density_atomic": 0.07590725446530854,
"volume": 1633.5724546152703,
"volume_molar": 7.933551018832153,
"formula_full": "Sb4 H72 C12 N12 Cl24",
"formula_reduced": "SbH18C3(NCl2)3",
"formula_anonymous": "AB3C3D6E18",
"energy": -596.0729923399999,
"energy_per_atom": -4.807040260806451,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.00499234,
"band_gap": 2.9469000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.845000Z",
"spacegroup": 14
},
{
"id": "mp-1176612",
"created_at": "2022-09-04T14:45:17.422423Z",
"structure_string": "Li6 Ni6 B6 O18\n1.0\n0.000926 -0.000343 6.267840\n8.076778 -0.003673 3.135180\n-4.041665 6.989819 -0.000951\nLi Ni B O\n6 6 6 18\ndirect\n0.815105 0.369768 0.327439 Li\n0.315121 0.369746 0.327427 Li\n0.664111 0.671832 0.041857 Li\n0.164091 0.671867 0.041870 Li\n0.520982 0.958131 0.630060 Li\n0.020929 0.958148 0.630065 Li\n0.604333 0.291553 0.951534 Ni\n0.225929 0.048128 0.340058 Ni\n0.919912 0.660189 0.708014 Ni\n0.104425 0.291546 0.951520 Ni\n0.725898 0.048249 0.339773 Ni\n0.419577 0.660461 0.707994 Ni\n0.083255 0.333574 0.667136 B\n0.583198 0.333666 0.667087 B\n0.000067 0.999814 0.999823 B\n0.500097 0.999744 0.999810 B\n0.916565 0.666849 0.333372 B\n0.416580 0.666764 0.333308 B\n0.940609 0.118833 0.922362 O\n0.440649 0.118740 0.922353 O\n0.961379 0.077371 0.196513 O\n0.461249 0.077321 0.196503 O\n0.598502 0.802945 0.880551 O\n0.098327 0.803020 0.880593 O\n0.176852 0.146227 0.628257 O\n0.676773 0.146314 0.628125 O\n0.009208 0.481917 0.854551 O\n0.509148 0.481968 0.854534 O\n0.063949 0.372026 0.518596 O\n0.563850 0.372236 0.518608 O\n0.016149 0.467671 0.230173 O\n0.516153 0.467585 0.230087 O\n0.868505 0.763010 0.532569 O\n0.368505 0.762970 0.532492 O\n0.864996 0.769947 0.237518 O\n0.365021 0.769869 0.237466 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ni",
"B",
"O"
],
"chemical_system": "B-Li-Ni-O",
"density": 3.504973435329888,
"density_atomic": 0.10176872122750368,
"volume": 353.7432677327458,
"volume_molar": 5.917477086636003,
"formula_full": "Li6 Ni6 B6 O18",
"formula_reduced": "LiNiBO3",
"formula_anonymous": "ABCD3",
"energy": -252.93897718,
"energy_per_atom": -7.026082699444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.32697718000003,
"band_gap": 2.7649,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.988000Z",
"spacegroup": 174
},
{
"id": "mp-1017567",
"created_at": "2022-09-04T14:45:13.026278Z",
"structure_string": "Hf2 S1 N2\n1.0\n1.795005 -3.109040 0.000000\n1.795005 3.109040 0.000000\n0.000000 0.000000 6.424894\nHf S N\n2 1 2\ndirect\n0.666667 0.333333 0.703540 Hf\n0.333333 0.666667 0.296460 Hf\n0.000000 0.000000 0.000000 S\n0.666667 0.333333 0.365307 N\n0.333333 0.666667 0.634693 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Hf",
"S",
"N"
],
"chemical_system": "Hf-N-S",
"density": 9.657351425283057,
"density_atomic": 0.06972396392440403,
"volume": 71.71135601844281,
"volume_molar": 8.637117600670717,
"formula_full": "Hf2 S1 N2",
"formula_reduced": "Hf2SN2",
"formula_anonymous": "AB2C2",
"energy": -50.70515657,
"energy_per_atom": -10.141031314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.48015657,
"band_gap": 0.8851000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.693000Z",
"spacegroup": 164
},
{
"id": "mp-1190856",
"created_at": "2022-09-04T14:45:17.137914Z",
"structure_string": "Mn4 Sb4 O14\n1.0\n-5.148718 0.000000 -5.148718\n5.148718 -5.148718 0.000000\n-5.148718 -5.148718 0.000000\nMn Sb O\n4 4 14\ndirect\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.750000 0.375000 0.375000 O\n0.250000 0.625000 0.625000 O\n0.844603 0.922301 0.327699 O\n0.655397 0.327699 0.922301 O\n0.250000 0.922301 0.922301 O\n0.250000 0.327699 0.327699 O\n0.250000 0.327699 0.922301 O\n0.250000 0.922301 0.327699 O\n0.155397 0.077699 0.672301 O\n0.344603 0.672301 0.077699 O\n0.750000 0.077699 0.077699 O\n0.750000 0.672301 0.672301 O\n0.750000 0.672301 0.077699 O\n0.750000 0.077699 0.672301 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mn",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb",
"density": 5.662009465626364,
"density_atomic": 0.08059263731059314,
"volume": 272.97778971067754,
"volume_molar": 7.472321245415364,
"formula_full": "Mn4 Sb4 O14",
"formula_reduced": "Mn2Sb2O7",
"formula_anonymous": "A2B2C7",
"energy": -165.36659863,
"energy_per_atom": -7.516663574090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.07659863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.889000Z",
"spacegroup": 227
},
{
"id": "mp-1234741",
"created_at": "2022-09-04T14:45:13.555318Z",
"structure_string": "Mg1 As4 P4 O16\n1.0\n5.080620 0.000000 0.000000\n0.000000 8.392501 -0.442495\n0.000000 -0.557452 8.986149\nMg As P O\n1 4 4 16\ndirect\n0.250000 0.890789 0.061278 Mg\n0.250000 0.656885 0.687388 As\n0.750000 0.324548 0.260779 As\n0.750000 0.178424 0.780307 As\n0.250000 0.674678 0.256889 As\n0.250000 0.304891 0.611502 P\n0.750000 0.683335 0.414828 P\n0.750000 0.836323 0.862754 P\n0.250000 0.201921 0.099436 P\n0.250000 0.363816 0.462135 O\n0.750000 0.619437 0.565502 O\n0.750000 0.914848 0.021834 O\n0.250000 0.105439 0.943099 O\n0.250000 0.452694 0.743844 O\n0.750000 0.543858 0.276209 O\n0.750000 0.955508 0.738972 O\n0.250000 0.086521 0.216930 O\n0.003642 0.319413 0.112629 O\n0.492984 0.731034 0.843500 O\n0.993710 0.787605 0.385943 O\n0.496192 0.198326 0.638229 O\n0.007016 0.731034 0.843500 O\n0.496358 0.319413 0.112629 O\n0.003808 0.198326 0.638229 O\n0.506290 0.787605 0.385943 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"As",
"P",
"O"
],
"chemical_system": "As-Mg-O-P",
"density": 3.0604610428437966,
"density_atomic": 0.06546076650070089,
"volume": 381.9081464579601,
"volume_molar": 9.199618461442125,
"formula_full": "Mg1 As4 P4 O16",
"formula_reduced": "MgAs4(PO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -174.68467338,
"energy_per_atom": -6.9873869352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.69267338,
"band_gap": 1.2483,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.983000Z",
"spacegroup": 6
},
{
"id": "mp-567734",
"created_at": "2022-09-04T14:45:14.111686Z",
"structure_string": "Al4 As12 Se16 Cl16\n1.0\n6.602813 10.637104 0.000000\n-6.602813 10.637104 0.000000\n0.000000 8.703165 11.583344\nAl As Se Cl\n4 12 16 16\ndirect\n0.231526 0.311742 0.419948 Al\n0.311742 0.231526 0.919948 Al\n0.768474 0.688258 0.580052 Al\n0.688258 0.768474 0.080052 Al\n0.701069 0.071532 0.614136 As\n0.928468 0.298931 0.885864 As\n0.376591 0.795832 0.551106 As\n0.298931 0.928468 0.385864 As\n0.795832 0.376591 0.051106 As\n0.204168 0.623409 0.948894 As\n0.160188 0.640894 0.576443 As\n0.640894 0.160188 0.076443 As\n0.623409 0.204168 0.448894 As\n0.839812 0.359106 0.423557 As\n0.071532 0.701069 0.114136 As\n0.359106 0.839812 0.923557 As\n0.147628 0.937884 0.585813 Se\n0.200801 0.981667 0.833049 Se\n0.018333 0.799199 0.666951 Se\n0.221847 0.792663 0.380997 Se\n0.799199 0.018333 0.166951 Se\n0.595101 0.339558 0.122311 Se\n0.981667 0.200801 0.333049 Se\n0.207337 0.778153 0.119003 Se\n0.792663 0.221847 0.880997 Se\n0.852372 0.062116 0.414187 Se\n0.660442 0.404899 0.377689 Se\n0.778153 0.207337 0.619003 Se\n0.062116 0.852372 0.914187 Se\n0.937884 0.147628 0.085813 Se\n0.404899 0.660442 0.877689 Se\n0.339558 0.595101 0.622311 Se\n0.944864 0.701384 0.432229 Cl\n0.323107 0.436488 0.399780 Cl\n0.803445 0.625445 0.734535 Cl\n0.374555 0.196555 0.765465 Cl\n0.879391 0.638032 0.055491 Cl\n0.563512 0.676893 0.100220 Cl\n0.638032 0.879391 0.555491 Cl\n0.298616 0.055136 0.067771 Cl\n0.120609 0.361968 0.944509 Cl\n0.055136 0.298616 0.567771 Cl\n0.701384 0.944864 0.932229 Cl\n0.625445 0.803445 0.234535 Cl\n0.436488 0.323107 0.899780 Cl\n0.676893 0.563512 0.600220 Cl\n0.361968 0.120609 0.444509 Cl\n0.196555 0.374555 0.265465 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Al",
"As",
"Se",
"Cl"
],
"chemical_system": "Al-As-Cl-Se",
"density": 2.895895612638831,
"density_atomic": 0.029500194848532214,
"volume": 1627.1078969632042,
"volume_molar": 20.41390164004165,
"formula_full": "Al4 As12 Se16 Cl16",
"formula_reduced": "AlAs3(SeCl)4",
"formula_anonymous": "AB3C4D4",
"energy": -205.99664318000004,
"energy_per_atom": -4.291596732916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.62064318,
"band_gap": 2.3258,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.631000Z",
"spacegroup": 15
},
{
"id": "mp-6565",
"created_at": "2022-09-04T14:45:21.214302Z",
"structure_string": "Li12 Sc8 P12 O48\n1.0\n8.912454 0.000000 0.000000\n0.000000 8.958356 0.000000\n0.000000 8.963475 12.417869\nLi Sc P O\n12 8 12 48\ndirect\n0.793710 0.319035 0.255545 Li\n0.293710 0.680965 0.244455 Li\n0.206290 0.680965 0.744455 Li\n0.706290 0.319035 0.755545 Li\n0.915179 0.621319 0.299987 Li\n0.415179 0.378681 0.200013 Li\n0.084821 0.378681 0.700013 Li\n0.584821 0.621319 0.799987 Li\n0.767649 0.031180 0.179608 Li\n0.267649 0.968820 0.320392 Li\n0.232351 0.968820 0.820392 Li\n0.732351 0.031180 0.679608 Li\n0.965908 0.640443 0.105676 Sc\n0.465908 0.359557 0.394324 Sc\n0.034092 0.359557 0.894324 Sc\n0.534092 0.640443 0.605676 Sc\n0.952386 0.862024 0.393415 Sc\n0.452386 0.137976 0.106585 Sc\n0.047614 0.137976 0.606585 Sc\n0.547614 0.862024 0.893415 Sc\n0.745547 0.452469 0.009611 P\n0.245547 0.547531 0.490389 P\n0.254453 0.547531 0.990389 P\n0.754453 0.452469 0.509611 P\n0.613160 0.745306 0.152871 P\n0.113160 0.254694 0.347129 P\n0.386840 0.254694 0.847129 P\n0.886840 0.745306 0.652871 P\n0.594995 0.050128 0.347534 P\n0.094995 0.949872 0.152466 P\n0.405005 0.949872 0.652466 P\n0.905005 0.050128 0.847534 P\n0.773712 0.665117 0.190020 O\n0.273712 0.334883 0.309980 O\n0.226288 0.334883 0.809980 O\n0.726288 0.665117 0.690020 O\n0.754476 0.034091 0.311272 O\n0.254476 0.965909 0.188728 O\n0.245524 0.965909 0.688728 O\n0.745524 0.034091 0.811272 O\n0.629077 0.446403 0.443077 O\n0.129077 0.553597 0.056923 O\n0.370923 0.553597 0.556923 O\n0.870923 0.446403 0.943077 O\n0.661422 0.265597 0.071965 O\n0.161422 0.734403 0.428035 O\n0.338578 0.734403 0.928035 O\n0.838578 0.265597 0.571965 O\n0.807540 0.478352 0.094479 O\n0.307540 0.521648 0.405521 O\n0.192460 0.521648 0.905521 O\n0.692460 0.478352 0.594479 O\n0.860763 0.613359 0.429025 O\n0.360763 0.386641 0.070975 O\n0.139237 0.386641 0.570975 O\n0.639237 0.613359 0.929025 O\n0.590272 0.812489 0.035357 O\n0.090272 0.187511 0.464643 O\n0.409728 0.187511 0.964643 O\n0.909728 0.812489 0.535357 O\n0.561533 0.884947 0.462097 O\n0.061533 0.115053 0.037903 O\n0.438467 0.115053 0.537903 O\n0.938467 0.884947 0.962097 O\n0.990207 0.403123 0.276663 O\n0.490207 0.596877 0.223337 O\n0.009793 0.596877 0.723337 O\n0.509793 0.403123 0.776663 O\n0.971524 0.928496 0.230760 O\n0.471524 0.071504 0.269240 O\n0.028476 0.071504 0.769240 O\n0.528476 0.928496 0.730760 O\n0.597428 0.236601 0.334631 O\n0.097428 0.763399 0.165369 O\n0.402572 0.763399 0.665369 O\n0.902572 0.236601 0.834631 O\n0.593905 0.906637 0.163150 O\n0.093905 0.093363 0.336850 O\n0.406095 0.093363 0.836850 O\n0.906095 0.906637 0.663150 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Sc",
"P",
"O"
],
"chemical_system": "Li-O-P-Sc",
"density": 2.6506132826785866,
"density_atomic": 0.08068955020820036,
"volume": 991.4542811749336,
"volume_molar": 7.463346547925086,
"formula_full": "Li12 Sc8 P12 O48",
"formula_reduced": "Li3Sc2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -626.18936969,
"energy_per_atom": -7.827367121125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -593.21336969,
"band_gap": 4.7407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.869000Z",
"spacegroup": 14
}
]
}