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_magnetic&page=105",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=103",
"results": [
{
"id": "mp-1046321",
"created_at": "2022-09-04T14:39:13.123127Z",
"structure_string": "Ca4 Cr4 O8\n1.0\n3.112151 0.000000 0.000000\n0.000000 8.269311 0.000000\n0.000000 0.979260 8.445495\nCa Cr O\n4 4 8\ndirect\n0.750000 0.426156 0.180350 Ca\n0.250000 0.573844 0.819650 Ca\n0.750000 0.686066 0.458807 Ca\n0.250000 0.313934 0.541193 Ca\n0.750000 0.214447 0.895074 Cr\n0.250000 0.056019 0.297803 Cr\n0.750000 0.943981 0.702197 Cr\n0.250000 0.785553 0.104926 Cr\n0.750000 0.674713 0.995467 O\n0.250000 0.103009 0.767202 O\n0.750000 0.896991 0.232798 O\n0.250000 0.325287 0.004533 O\n0.750000 0.461565 0.665334 O\n0.750000 0.191416 0.375481 O\n0.250000 0.538435 0.334666 O\n0.250000 0.808584 0.624519 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 3.791673442839296,
"density_atomic": 0.07361475776458193,
"volume": 217.34772328080712,
"volume_molar": 8.180616146640935,
"formula_full": "Ca4 Cr4 O8",
"formula_reduced": "CaCrO2",
"formula_anonymous": "ABC2",
"energy": -127.30806812,
"energy_per_atom": -7.9567542575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.81606812,
"band_gap": 1.6415999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0230117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.154000Z",
"spacegroup": 11
},
{
"id": "mp-758719",
"created_at": "2022-09-04T14:39:13.135030Z",
"structure_string": "Li8 V4 Fe6 O20\n1.0\n6.061755 -5.021501 0.067068\n4.260879 5.083161 -0.067706\n-1.453039 -3.027115 7.237402\nLi V Fe O\n8 4 6 20\ndirect\n0.153100 0.060778 0.406535 Li\n0.048126 0.345410 0.783970 Li\n0.996892 0.495061 0.491408 Li\n0.503108 0.004939 0.508592 Li\n0.451874 0.154590 0.216030 Li\n0.346900 0.439222 0.593465 Li\n0.655710 0.562201 0.402723 Li\n0.844290 0.937799 0.597277 Li\n0.285664 0.602987 0.303358 V\n0.214336 0.897013 0.696642 V\n0.800355 0.088059 0.313058 V\n0.699645 0.411941 0.686942 V\n0.091789 0.217492 0.109223 Fe\n0.408211 0.282508 0.890777 Fe\n0.250000 0.750000 0.000000 Fe\n0.750000 0.250000 0.000000 Fe\n0.606898 0.708544 0.096830 Fe\n0.893102 0.791456 0.903170 Fe\n0.311134 0.024120 0.942433 O\n0.277638 0.165316 0.666604 O\n0.222362 0.334684 0.333396 O\n0.135611 0.645138 0.766483 O\n0.188866 0.475880 0.057567 O\n0.100473 0.775882 0.461270 O\n0.631950 0.162174 0.750828 O\n0.027463 0.937906 0.143426 O\n0.592361 0.278554 0.460299 O\n0.472537 0.562094 0.856574 O\n0.506500 0.440829 0.155762 O\n0.399527 0.724118 0.538730 O\n0.993500 0.059171 0.844238 O\n0.364389 0.854862 0.233517 O\n0.907639 0.221446 0.539701 O\n0.814610 0.510697 0.926447 O\n0.868050 0.337826 0.249172 O\n0.777909 0.656809 0.659918 O\n0.722091 0.843191 0.340082 O\n0.685390 0.989303 0.073553 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.0407578622755675,
"density_atomic": 0.10113090801137417,
"volume": 375.7506062906718,
"volume_molar": 5.954797478257281,
"formula_full": "Li8 V4 Fe6 O20",
"formula_reduced": "Li4V2Fe3O10",
"formula_anonymous": "A2B3C4D10",
"energy": -281.85443565,
"energy_per_atom": -7.417221990789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.77843565,
"band_gap": 0.5616000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.100000Z",
"spacegroup": 2
},
{
"id": "mp-1213282",
"created_at": "2022-09-04T14:39:11.459023Z",
"structure_string": "Cs2 Yb2 S4 O16\n1.0\n0.000000 -4.636676 0.000000\n-9.663744 0.000000 0.908252\n-0.082762 0.000000 -8.218753\nCs Yb S O\n2 2 4 16\ndirect\n0.406364 0.500000 0.750000 Cs\n0.593636 0.500000 0.250000 Cs\n0.512227 0.000000 0.750000 Yb\n0.487773 0.000000 0.250000 Yb\n0.001351 0.799491 0.470924 S\n0.998649 0.200509 0.529076 S\n0.001351 0.200509 0.029076 S\n0.998649 0.799491 0.970924 S\n0.804239 0.827506 0.331389 O\n0.195761 0.172494 0.668611 O\n0.804239 0.172494 0.168611 O\n0.195761 0.827506 0.831389 O\n0.898260 0.655671 0.953036 O\n0.101740 0.344329 0.046964 O\n0.898260 0.344329 0.546964 O\n0.101740 0.655671 0.453036 O\n0.755069 0.898966 0.981213 O\n0.244931 0.101034 0.018787 O\n0.755069 0.101034 0.518787 O\n0.244931 0.898966 0.481213 O\n0.806404 0.822618 0.617071 O\n0.193596 0.177382 0.382929 O\n0.806404 0.177382 0.882929 O\n0.193596 0.822618 0.117071 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"Yb",
"S",
"O"
],
"chemical_system": "Cs-O-S-Yb",
"density": 4.487465451837315,
"density_atomic": 0.06510919327493173,
"volume": 368.6115399811052,
"volume_molar": 9.249294081360764,
"formula_full": "Cs2 Yb2 S4 O16",
"formula_reduced": "CsYb(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -155.93523399,
"energy_per_atom": -6.49730141625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.94323399,
"band_gap": 0.2835,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0136284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.860000Z",
"spacegroup": 13
},
{
"id": "mp-762500",
"created_at": "2022-09-04T14:39:10.483515Z",
"structure_string": "Li2 Ti4 P6 O22\n1.0\n4.394556 5.881454 0.000000\n-4.394556 5.881454 0.000000\n0.000000 3.839082 7.985337\nLi Ti P O\n2 4 6 22\ndirect\n0.515322 0.986886 0.261017 Li\n0.013114 0.484678 0.738983 Li\n0.889808 0.359198 0.205991 Ti\n0.359178 0.888711 0.707283 Ti\n0.640802 0.110192 0.794009 Ti\n0.111289 0.640822 0.292717 Ti\n0.548463 0.674103 0.036992 P\n0.954123 0.045877 0.000000 P\n0.676393 0.548267 0.535796 P\n0.325897 0.451537 0.963008 P\n0.045261 0.954739 0.500000 P\n0.451733 0.323607 0.464204 P\n0.991819 0.880302 0.157113 O\n0.879500 0.993485 0.656390 O\n0.754593 0.608177 0.061860 O\n0.537277 0.844166 0.874376 O\n0.388700 0.726684 0.188309 O\n0.959885 0.254085 0.003053 O\n0.608199 0.757309 0.555348 O\n0.508968 0.491032 0.000000 O\n0.846314 0.536429 0.373306 O\n0.730111 0.390678 0.687301 O\n0.253261 0.959490 0.504669 O\n0.745915 0.040115 0.996947 O\n0.273316 0.611300 0.811691 O\n0.155834 0.462723 0.125624 O\n0.493763 0.506237 0.500000 O\n0.391823 0.245407 0.938140 O\n0.040510 0.746739 0.495331 O\n0.609322 0.269889 0.312699 O\n0.463571 0.153686 0.626694 O\n0.242691 0.391801 0.444652 O\n0.119698 0.008181 0.842887 O\n0.006515 0.120500 0.343610 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.989646168677526,
"density_atomic": 0.0823675151635059,
"volume": 412.7840925212733,
"volume_molar": 7.311305613682268,
"formula_full": "Li2 Ti4 P6 O22",
"formula_reduced": "LiTi2P3O11",
"formula_anonymous": "AB2C3D11",
"energy": -273.84340074,
"energy_per_atom": -8.05421766882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.72940074,
"band_gap": 0.0682,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0081408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.490000Z",
"spacegroup": 5
},
{
"id": "mp-1213350",
"created_at": "2022-09-04T14:39:11.403656Z",
"structure_string": "H30 Ru2 Pt1 N10 Cl10\n1.0\n5.927236 4.209414 -0.920717\n5.927236 -4.209414 -0.920717\n0.046129 0.000000 -13.405602\nH Ru Pt N Cl\n30 2 1 10 10\ndirect\n0.452666 0.029815 0.755605 H\n0.547334 0.970185 0.244395 H\n0.970185 0.547334 0.244395 H\n0.029815 0.452666 0.755605 H\n0.385436 0.950979 0.607380 H\n0.614564 0.049021 0.392620 H\n0.049021 0.614564 0.392620 H\n0.950979 0.385436 0.607380 H\n0.595211 0.400774 0.836092 H\n0.404789 0.599226 0.163908 H\n0.599226 0.404789 0.163908 H\n0.400774 0.595211 0.836092 H\n0.477993 0.882231 0.860415 H\n0.522007 0.117769 0.139585 H\n0.117769 0.522007 0.139585 H\n0.882231 0.477993 0.860415 H\n0.657426 0.959470 0.810146 H\n0.342574 0.040530 0.189854 H\n0.040530 0.342574 0.189854 H\n0.959470 0.657426 0.810146 H\n0.321802 0.752998 0.627747 H\n0.678198 0.247002 0.372253 H\n0.247002 0.678198 0.372253 H\n0.752998 0.321802 0.627747 H\n0.450152 0.450152 0.743085 H\n0.549848 0.549848 0.256915 H\n0.483297 0.772946 0.533097 H\n0.516703 0.227054 0.466903 H\n0.227054 0.516703 0.466903 H\n0.772946 0.483297 0.533097 H\n0.674862 0.674862 0.700357 Ru\n0.325138 0.325138 0.299644 Ru\n0.000000 0.000000 0.000000 Pt\n0.549621 0.911973 0.792490 N\n0.450379 0.088027 0.207510 N\n0.088027 0.450379 0.207510 N\n0.911973 0.549621 0.792490 N\n0.512212 0.512212 0.789317 N\n0.487788 0.487788 0.210683 N\n0.438107 0.801896 0.607369 N\n0.561893 0.198104 0.392631 N\n0.198104 0.561893 0.392631 N\n0.801896 0.438107 0.607369 N\n0.998782 0.998782 0.824361 Cl\n0.001218 0.001218 0.175639 Cl\n0.148373 0.148373 0.399748 Cl\n0.851627 0.851627 0.600252 Cl\n0.198470 0.198470 0.974664 Cl\n0.801530 0.801530 0.025336 Cl\n0.277479 0.722521 0.000000 Cl\n0.722521 0.277479 0.000000 Cl\n0.330525 0.330525 0.629041 Cl\n0.669475 0.669475 0.370959 Cl\n",
"nsites": 53,
"nelements": 5,
"elements": [
"H",
"Ru",
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Pt-Ru",
"density": 2.290076156492064,
"density_atomic": 0.07927164887296709,
"volume": 668.5870768871298,
"volume_molar": 7.596840542134411,
"formula_full": "H30 Ru2 Pt1 N10 Cl10",
"formula_reduced": "H30Ru2Pt(NCl)10",
"formula_anonymous": "AB2C10D10E30",
"energy": -260.53515172,
"energy_per_atom": -4.915757579622642,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.39515172,
"band_gap": 0.0899999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0164169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.494000Z",
"spacegroup": 12
},
{
"id": "mp-600232",
"created_at": "2022-09-04T14:39:16.099815Z",
"structure_string": "Np4 Ni4 Sn4\n1.0\n4.495077 0.000000 0.000000\n0.000000 7.186484 0.000000\n0.000000 0.000000 7.420846\nNp Ni Sn\n4 4 4\ndirect\n0.750000 0.976479 0.184924 Np\n0.750000 0.476479 0.315076 Np\n0.250000 0.523521 0.684924 Np\n0.250000 0.023521 0.815076 Np\n0.750000 0.200821 0.585063 Ni\n0.250000 0.299179 0.085063 Ni\n0.250000 0.799179 0.414937 Ni\n0.750000 0.700821 0.914937 Ni\n0.750000 0.323256 0.911346 Sn\n0.250000 0.676744 0.088654 Sn\n0.250000 0.176744 0.411346 Sn\n0.750000 0.823256 0.588654 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Np",
"Ni",
"Sn"
],
"chemical_system": "Ni-Np-Sn",
"density": 11.482207241673663,
"density_atomic": 0.050058084660077135,
"volume": 239.72151714327117,
"volume_molar": 12.030305995312768,
"formula_full": "Np4 Ni4 Sn4",
"formula_reduced": "NpNiSn",
"formula_anonymous": "ABC",
"energy": -92.28315059,
"energy_per_atom": -7.690262549166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.28315059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.5477997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.566000Z",
"spacegroup": 62
},
{
"id": "mp-760595",
"created_at": "2022-09-04T14:39:10.486217Z",
"structure_string": "Cu4 C4 O12\n1.0\n6.804157 0.000000 0.000000\n0.000000 6.217696 0.000000\n0.000000 4.949511 6.607855\nCu C O\n4 4 12\ndirect\n0.512989 0.737475 0.511954 Cu\n0.012989 0.262525 0.988046 Cu\n0.987011 0.737475 0.011954 Cu\n0.487011 0.262525 0.488046 Cu\n0.164680 0.739945 0.694374 C\n0.664680 0.260055 0.805626 C\n0.335320 0.739945 0.194374 C\n0.835320 0.260055 0.305626 C\n0.310036 0.891039 0.581825 O\n0.648612 0.497136 0.760642 O\n0.148612 0.502864 0.739358 O\n0.961611 0.164852 0.246717 O\n0.810036 0.108961 0.918175 O\n0.461611 0.835148 0.253283 O\n0.538389 0.164852 0.746717 O\n0.189964 0.891039 0.081825 O\n0.038389 0.835148 0.753283 O\n0.851388 0.497136 0.260642 O\n0.351388 0.502864 0.239358 O\n0.689964 0.108961 0.418175 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-O",
"density": 2.935653187015727,
"density_atomic": 0.07154275840480939,
"volume": 279.5531014730279,
"volume_molar": 8.417540634825686,
"formula_full": "Cu4 C4 O12",
"formula_reduced": "CuCO3",
"formula_anonymous": "ABC3",
"energy": -139.40322038,
"energy_per_atom": -6.970161019,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.15922038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.795000Z",
"spacegroup": 14
},
{
"id": "mp-1247728",
"created_at": "2022-09-04T14:39:13.150396Z",
"structure_string": "Li12 V24 Fe12 O84\n1.0\n13.580380 0.000000 -1.537486\n0.000000 8.308252 0.000000\n0.020767 0.000000 14.590018\nLi V Fe O\n12 24 12 84\ndirect\n0.637514 0.676833 0.711550 Li\n0.637514 0.323167 0.211550 Li\n0.137514 0.176833 0.711550 Li\n0.137514 0.823167 0.211550 Li\n0.336692 0.305435 0.034892 Li\n0.336692 0.694565 0.534892 Li\n0.836692 0.805435 0.034892 Li\n0.836692 0.194565 0.534892 Li\n0.524713 0.184601 0.377843 Li\n0.524713 0.815399 0.877843 Li\n0.024713 0.684601 0.377843 Li\n0.024713 0.315399 0.877843 Li\n0.424201 0.026388 0.176691 V\n0.424201 0.973612 0.676691 V\n0.924201 0.526388 0.176691 V\n0.924201 0.473612 0.676691 V\n0.703978 0.962483 0.356393 V\n0.703978 0.037517 0.856393 V\n0.203978 0.462483 0.356393 V\n0.203978 0.537517 0.856393 V\n0.574228 0.458210 0.515229 V\n0.574228 0.541790 0.015229 V\n0.074228 0.958210 0.515229 V\n0.074228 0.041790 0.015229 V\n0.627019 0.954321 0.566871 V\n0.627019 0.045679 0.066871 V\n0.127019 0.454321 0.566871 V\n0.127019 0.545679 0.066871 V\n0.274284 0.973691 0.403922 V\n0.274284 0.026309 0.903922 V\n0.774284 0.473691 0.403922 V\n0.774284 0.526309 0.903922 V\n0.405980 0.459580 0.240293 V\n0.405980 0.540420 0.740293 V\n0.905980 0.959580 0.240293 V\n0.905980 0.040420 0.740293 V\n0.497152 0.799635 0.369237 Fe\n0.497152 0.200365 0.869237 Fe\n0.997152 0.299635 0.369237 Fe\n0.997152 0.700365 0.869237 Fe\n0.850542 0.825249 0.540894 Fe\n0.850542 0.174751 0.040894 Fe\n0.350542 0.325249 0.540894 Fe\n0.350542 0.674751 0.040894 Fe\n0.700266 0.307340 0.710092 Fe\n0.700266 0.692660 0.210092 Fe\n0.200266 0.807340 0.710092 Fe\n0.200266 0.192660 0.210092 Fe\n0.479569 0.322026 0.485065 O\n0.479569 0.677974 0.985065 O\n0.979569 0.822026 0.485065 O\n0.979569 0.177974 0.985065 O\n0.323017 0.150064 0.146316 O\n0.323017 0.849936 0.646316 O\n0.823017 0.650064 0.146316 O\n0.823017 0.349936 0.646316 O\n0.236727 0.993320 0.287229 O\n0.236727 0.006680 0.787229 O\n0.736727 0.493320 0.287229 O\n0.736727 0.506680 0.787229 O\n0.394405 0.485879 0.120360 O\n0.394405 0.514121 0.620360 O\n0.894405 0.985879 0.120360 O\n0.894405 0.014121 0.620360 O\n0.422822 0.642431 0.292612 O\n0.422822 0.357569 0.792612 O\n0.922822 0.142431 0.292612 O\n0.922822 0.857569 0.792612 O\n0.295014 0.160793 0.448731 O\n0.295014 0.839207 0.948731 O\n0.795014 0.660793 0.448731 O\n0.795014 0.339207 0.948731 O\n0.527099 0.884846 0.624023 O\n0.527099 0.115154 0.124023 O\n0.027099 0.384846 0.624023 O\n0.027099 0.615154 0.124023 O\n0.621978 0.792013 0.305099 O\n0.621978 0.207987 0.805099 O\n0.121978 0.292013 0.305099 O\n0.121978 0.707987 0.805099 O\n0.592275 0.968811 0.442826 O\n0.592275 0.031189 0.942826 O\n0.092275 0.468811 0.442826 O\n0.092275 0.531189 0.942826 O\n0.674793 0.136000 0.306229 O\n0.674793 0.864000 0.806229 O\n0.174793 0.636000 0.306229 O\n0.174793 0.364000 0.806229 O\n0.662163 0.138557 0.609271 O\n0.662163 0.861443 0.109271 O\n0.162163 0.638557 0.609271 O\n0.162163 0.361443 0.109271 O\n0.674052 0.382581 0.457314 O\n0.674052 0.617419 0.957314 O\n0.174052 0.882581 0.457314 O\n0.174052 0.117419 0.957314 O\n0.293134 0.370652 0.278638 O\n0.293134 0.629348 0.778638 O\n0.793134 0.870652 0.278638 O\n0.793134 0.129348 0.778638 O\n0.504294 0.342295 0.273336 O\n0.504294 0.657705 0.773336 O\n0.004294 0.842295 0.273336 O\n0.004294 0.157705 0.773336 O\n0.454653 0.003330 0.294069 O\n0.454653 0.996670 0.794069 O\n0.954653 0.503330 0.294069 O\n0.954653 0.496670 0.794069 O\n0.541778 0.644547 0.472938 O\n0.541778 0.355453 0.972938 O\n0.041778 0.144547 0.472938 O\n0.041778 0.855453 0.972938 O\n0.404041 0.842599 0.129530 O\n0.404041 0.157401 0.629530 O\n0.904041 0.342599 0.129530 O\n0.904041 0.657401 0.629530 O\n0.788436 -0.001646 0.454403 O\n0.788436 0.001646 0.954403 O\n0.288436 0.498354 0.454403 O\n0.288436 0.501646 0.954403 O\n0.614188 0.464207 0.633092 O\n0.614188 0.535793 0.133092 O\n0.114188 0.964207 0.633092 O\n0.114188 0.035793 0.133092 O\n0.376320 0.852292 0.434495 O\n0.376320 0.147708 0.934495 O\n0.876320 0.352292 0.434495 O\n0.876320 0.647708 0.934495 O\n0.718102 0.817309 0.597238 O\n0.718102 0.182691 0.097238 O\n0.218102 0.317309 0.597238 O\n0.218102 0.682691 0.097238 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 3.3483963617371444,
"density_atomic": 0.08017270588590789,
"volume": 1646.4456143945854,
"volume_molar": 7.511460033006723,
"formula_full": "Li12 V24 Fe12 O84",
"formula_reduced": "LiV2FeO7",
"formula_anonymous": "ABC2D7",
"energy": -1052.86515162,
"energy_per_atom": -7.976251148636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -927.28515162,
"band_gap": 2.2984,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0000017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.285000Z",
"spacegroup": 9
},
{
"id": "mp-1076637",
"created_at": "2022-09-04T14:39:11.411363Z",
"structure_string": "K12 Na20 V8 Mo24 O80\n1.0\n0.006783 0.044563 11.404357\n11.700326 -0.015808 0.006947\n-5.874495 15.059645 -5.644197\nK Na V Mo O\n12 20 8 24 80\ndirect\n0.303582 0.065257 0.108536 K\n0.303667 0.561706 0.108729 K\n0.802377 0.064799 0.109180 K\n0.801883 0.563537 0.108236 K\n0.199409 0.935772 0.396761 K\n0.187247 0.922291 0.875313 K\n0.687730 0.422918 0.874941 K\n0.053982 0.295803 0.108498 K\n0.051572 0.792786 0.106929 K\n0.553038 0.294885 0.108859 K\n0.554345 0.794501 0.108318 K\n0.936970 0.701048 0.875137 K\n0.309315 0.072118 0.611645 Na\n0.309590 0.570668 0.610479 Na\n0.809083 0.070101 0.609787 Na\n0.808144 0.569974 0.608032 Na\n0.199678 0.437075 0.405373 Na\n0.198470 0.428155 0.886872 Na\n0.698941 0.436724 0.404787 Na\n0.699124 0.936462 0.404718 Na\n0.698634 0.929168 0.887279 Na\n0.058475 0.288815 0.609122 Na\n0.059197 0.788669 0.608392 Na\n0.558906 0.288545 0.608261 Na\n0.558977 0.788718 0.609425 Na\n0.449300 0.218388 0.405478 Na\n0.447859 0.208338 0.887466 Na\n0.448339 0.718412 0.404806 Na\n0.449470 0.708790 0.887535 Na\n0.949374 0.218653 0.405494 Na\n0.948668 0.208521 0.887784 Na\n0.948853 0.717363 0.404972 Na\n0.100811 0.086719 0.744708 V\n0.105263 0.577712 0.742838 V\n0.601740 0.080833 0.746113 V\n0.599651 0.586266 0.744328 V\n0.352199 0.411956 0.747886 V\n0.354315 0.912752 0.744687 V\n0.853610 0.407155 0.741076 V\n0.849420 0.916015 0.745952 V\n0.000757 0.997214 0.992346 Mo\n0.011219 0.002438 0.506094 Mo\n0.999856 0.494440 0.990177 Mo\n0.012682 0.501702 0.504506 Mo\n0.499599 0.994487 0.989186 Mo\n0.512974 0.002452 0.505837 Mo\n0.499709 0.494667 0.990610 Mo\n0.512102 0.501989 0.504545 Mo\n0.250359 0.245429 0.989922 Mo\n0.263112 0.255289 0.507115 Mo\n0.250823 0.743437 0.990283 Mo\n0.263028 0.751871 0.505608 Mo\n0.750634 0.243966 0.990637 Mo\n0.761888 0.251695 0.503400 Mo\n0.749860 0.746542 0.991571 Mo\n0.762156 0.753166 0.504885 Mo\n0.096642 0.104144 0.257531 Mo\n0.096187 0.592104 0.256629 Mo\n0.599047 0.101251 0.258065 Mo\n0.597690 0.598928 0.258821 Mo\n0.348752 0.409507 0.259168 Mo\n0.352429 0.909511 0.254112 Mo\n0.847117 0.409136 0.258864 Mo\n0.845789 0.910970 0.259563 Mo\n0.127494 0.126893 0.494241 O\n0.118762 0.117989 0.980237 O\n0.128065 0.619445 0.488260 O\n0.121252 0.611336 0.978762 O\n0.627090 0.119736 0.486944 O\n0.618482 0.111024 0.975086 O\n0.627770 0.620510 0.487535 O\n0.617308 0.616930 0.979871 O\n0.128197 0.373729 0.997547 O\n0.147061 0.388596 0.523433 O\n0.130520 0.875263 0.003273 O\n0.145277 0.885414 0.524560 O\n0.628212 0.372549 0.001326 O\n0.646019 0.386487 0.521868 O\n0.628060 0.874288 0.998065 O\n0.645956 0.886843 0.522131 O\n0.381854 0.123215 0.493114 O\n0.370871 0.115838 0.977752 O\n0.378448 0.617143 0.489060 O\n0.367869 0.611643 0.974379 O\n0.875559 0.115891 0.485255 O\n0.868951 0.113927 0.977202 O\n0.877861 0.618031 0.488120 O\n0.869855 0.615751 0.982691 O\n0.378122 0.375602 0.998695 O\n0.396390 0.387527 0.523474 O\n0.380416 0.873575 0.999771 O\n0.397789 0.886128 0.524619 O\n0.880855 0.373594 0.000466 O\n0.896200 0.385215 0.521871 O\n0.877463 0.879007 0.001524 O\n0.895583 0.887010 0.523407 O\n0.072848 0.089981 0.137245 O\n0.077042 0.111319 0.644092 O\n0.075528 0.584956 0.139070 O\n0.086973 0.606942 0.644075 O\n0.576183 0.085528 0.137854 O\n0.584168 0.106074 0.645805 O\n0.574219 0.585580 0.138999 O\n0.577868 0.610617 0.643796 O\n0.459213 0.388942 0.364321 O\n0.431681 0.394031 0.850406 O\n0.452676 0.892323 0.364225 O\n0.429126 0.896490 0.848486 O\n0.958613 0.388673 0.363726 O\n0.928721 0.400177 0.848265 O\n0.951469 0.889466 0.365499 O\n0.930855 0.907117 0.850681 O\n0.326340 0.305129 0.138610 O\n0.334218 0.290080 0.646174 O\n0.331593 0.797380 0.137168 O\n0.336101 0.787318 0.644675 O\n0.825554 0.302905 0.139146 O\n0.831871 0.280276 0.641572 O\n0.824376 0.804931 0.139760 O\n0.831713 0.790016 0.645255 O\n0.207369 0.224006 0.366000 O\n0.183096 0.202008 0.849664 O\n0.211938 0.709036 0.364564 O\n0.180501 0.691144 0.849083 O\n0.710023 0.225865 0.363661 O\n0.685905 0.193775 0.850375 O\n0.708345 0.724610 0.364631 O\n0.679962 0.701604 0.850182 O\n0.439898 0.070446 0.270119 O\n0.438494 0.052460 0.746604 O\n0.437712 0.567404 0.270131 O\n0.438977 0.549296 0.747566 O\n0.939737 0.066583 0.270222 O\n0.938177 0.052185 0.746100 O\n0.935697 0.566433 0.268777 O\n0.940143 0.535742 0.732685 O\n0.187412 0.447193 0.269752 O\n0.187661 0.439301 0.744933 O\n0.189504 0.956446 0.253515 O\n0.189268 0.949571 0.735041 O\n0.686901 0.452231 0.270110 O\n0.691350 0.451017 0.734547 O\n0.685139 0.953120 0.269294 O\n0.684615 0.941443 0.744796 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 4.0610427442154124,
"density_atomic": 0.071593312426817,
"volume": 2011.361049220867,
"volume_molar": 8.411596776103714,
"formula_full": "K12 Na20 V8 Mo24 O80",
"formula_reduced": "K3Na5V2(Mo3O10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1053.57626738,
"energy_per_atom": -7.316501856805555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.16826738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.9323602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.130000Z",
"spacegroup": 1
},
{
"id": "mp-1198315",
"created_at": "2022-09-04T14:39:13.178858Z",
"structure_string": "Np4 Tc8 O46\n1.0\n5.650063 0.000000 0.000000\n-0.724539 13.348697 0.000000\n-2.032845 -4.509259 14.580376\nNp Tc O\n4 8 46\ndirect\n0.246742 0.648475 0.672013 Np\n0.753258 0.351525 0.327987 Np\n0.248252 0.202412 0.813102 Np\n0.751748 0.797588 0.186898 Np\n0.510558 0.633624 0.435499 Tc\n0.489442 0.366376 0.564501 Tc\n0.013112 0.503437 0.847281 Tc\n0.986888 0.496563 0.152719 Tc\n0.402124 0.930374 0.631120 Tc\n0.597876 0.069626 0.368880 Tc\n0.987505 0.855189 0.870533 Tc\n0.012495 0.144811 0.129467 Tc\n0.961539 0.621784 0.601995 O\n0.038461 0.378216 0.398005 O\n0.539295 0.668467 0.736018 O\n0.460705 0.331533 0.263982 O\n0.986111 0.151771 0.849163 O\n0.013889 0.848229 0.150837 O\n0.511127 0.251709 0.776175 O\n0.488873 0.748291 0.223825 O\n0.408566 0.611640 0.533038 O\n0.591434 0.388360 0.466962 O\n0.681870 0.532241 0.382932 O\n0.318130 0.467759 0.617068 O\n0.265746 0.638640 0.358884 O\n0.734254 0.361360 0.641116 O\n0.679296 0.752222 0.467943 O\n0.320704 0.247778 0.532057 O\n0.107971 0.565640 0.766457 O\n0.892029 0.434360 0.233543 O\n0.084079 0.373273 0.820262 O\n0.915921 0.626727 0.179738 O\n0.157744 0.569107 0.954917 O\n0.842256 0.430893 0.045083 O\n0.710580 0.506061 0.846412 O\n0.289420 0.493939 0.153588 O\n0.326864 0.800397 0.636397 O\n0.673136 0.199603 0.363603 O\n0.301228 0.022636 0.722067 O\n0.698772 0.977364 0.277933 O\n0.265533 0.941686 0.529017 O\n0.734467 0.058314 0.470983 O\n0.705009 0.955145 0.637788 O\n0.294991 0.044855 0.362212 O\n0.117360 0.771710 0.774811 O\n0.882640 0.228290 0.225189 O\n0.200959 0.951558 0.938487 O\n0.799041 0.048442 0.061513 O\n0.748529 0.911631 0.829485 O\n0.251471 0.088369 0.170515 O\n0.894051 0.777534 0.933579 O\n0.105949 0.222466 0.066421 O\n0.447567 0.134790 0.883821 O\n0.552433 0.865210 0.116179 O\n0.338562 0.296063 0.930564 O\n0.661438 0.703937 0.069436 O\n0.079736 0.186423 0.702223 O\n0.920264 0.813577 0.297777 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Np",
"Tc",
"O"
],
"chemical_system": "Np-O-Tc",
"density": 3.7267349536240495,
"density_atomic": 0.05274327636217203,
"volume": 1099.666232369253,
"volume_molar": 11.417835931631913,
"formula_full": "Np4 Tc8 O46",
"formula_reduced": "Np2Tc4O23",
"formula_anonymous": "A2B4C23",
"energy": -476.15682043,
"energy_per_atom": -8.20960035224138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.55482043,
"band_gap": 0.417,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0813019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.400000Z",
"spacegroup": 2
},
{
"id": "mp-543061",
"created_at": "2022-09-04T14:39:11.416990Z",
"structure_string": "Mo16 O20\n1.0\n-3.090537 3.090537 12.723098\n3.090537 -3.090537 12.723098\n3.090537 3.090537 -12.723098\nMo O\n16 20\ndirect\n0.498924 0.754197 0.744726 Mo\n0.999386 0.239628 0.240242 Mo\n0.504197 0.748924 0.244726 Mo\n0.504197 0.259471 0.755274 Mo\n0.989628 0.249386 0.740242 Mo\n0.009471 0.754197 0.255274 Mo\n0.509145 0.249386 0.259758 Mo\n0.999386 0.759145 0.759758 Mo\n0.653313 0.923182 0.730130 Mo\n0.673182 0.443052 0.769870 Mo\n0.673182 0.903313 0.230130 Mo\n0.193052 0.923182 0.269870 Mo\n0.829622 0.080911 0.251289 Mo\n0.830911 0.079622 0.751289 Mo\n0.829622 0.578334 0.748711 Mo\n0.328334 0.079622 0.248711 Mo\n0.602279 0.839442 0.762838 O\n0.589442 0.852279 0.262838 O\n0.078027 0.305206 0.227179 O\n0.914981 0.133643 0.218662 O\n0.589442 0.326604 0.737162 O\n0.432884 0.671665 0.761219 O\n0.883643 0.164981 0.718662 O\n0.055206 0.328027 0.727179 O\n0.076604 0.839442 0.237162 O\n0.244111 0.500727 0.743384 O\n0.757343 0.500727 0.256616 O\n0.600847 0.328027 0.272821 O\n0.910445 0.671665 0.238781 O\n0.914981 0.696319 0.781338 O\n0.078027 0.850847 0.772821 O\n0.421665 0.160445 0.738781 O\n0.421665 0.682884 0.261219 O\n0.250727 0.007343 0.756616 O\n0.250727 0.494111 0.243384 O\n0.446319 0.164981 0.281338 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 6.336928520439955,
"density_atomic": 0.07405966485552193,
"volume": 486.0945572766229,
"volume_molar": 8.131471796082513,
"formula_full": "Mo16 O20",
"formula_reduced": "Mo4O5",
"formula_anonymous": "A4B5",
"energy": -308.61523562,
"energy_per_atom": -8.572645433888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.64323562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0233265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.919000Z",
"spacegroup": 109
},
{
"id": "mp-1338404",
"created_at": "2022-09-04T14:39:22.049191Z",
"structure_string": "Nd4 Mo31 O56\n1.0\n10.772785 0.000000 0.000000\n-5.330044 11.273159 0.000000\n-0.033575 -6.911345 10.488510\nNd Mo O\n4 31 56\ndirect\n0.718631 0.795924 0.699105 Nd\n0.972700 0.542698 0.446225 Nd\n0.220533 0.306509 0.201239 Nd\n0.523678 0.047372 0.967082 Nd\n0.982055 0.148362 0.992800 Mo\n0.857856 0.397218 0.975212 Mo\n0.502573 0.398237 0.749318 Mo\n0.236919 0.273524 0.858682 Mo\n0.755126 0.886636 0.984793 Mo\n0.489363 0.646132 0.497647 Mo\n0.398237 0.653763 0.998020 Mo\n0.370742 0.630933 0.744339 Mo\n0.105363 0.509266 0.844501 Mo\n0.410416 0.900874 0.743926 Mo\n0.353762 0.897715 0.473531 Mo\n0.133878 0.758295 0.869780 Mo\n0.084133 0.758868 0.589900 Mo\n0.748565 0.519604 0.614007 Mo\n0.500438 0.257130 0.599497 Mo\n0.150380 0.026022 0.609547 Mo\n0.985502 0.896623 0.243749 Mo\n0.014348 0.007130 0.848448 Mo\n0.251402 0.385651 0.489538 Mo\n0.894359 0.148503 0.493640 Mo\n0.763772 0.147249 0.722104 Mo\n0.865738 0.134291 0.234633 Mo\n0.600698 0.994117 0.343072 Mo\n0.912103 0.399420 0.245269 Mo\n0.624202 0.256592 0.364885 Mo\n0.591568 0.256147 0.101594 Mo\n0.241853 0.013317 0.116677 Mo\n0.999992 0.757169 0.094652 Mo\n0.649181 0.525981 0.106359 Mo\n0.533209 0.519299 0.350277 Mo\n0.266724 0.644265 0.230203 Mo\n0.751538 0.073335 0.917656 O\n0.501931 0.221380 0.778556 O\n0.717032 0.449781 0.792588 O\n0.462116 0.328832 0.920078 O\n0.290522 0.350726 0.683426 O\n0.498401 0.607894 0.924504 O\n0.507449 0.593451 0.696291 O\n0.998750 0.188977 0.811818 O\n0.783246 0.948409 0.798795 O\n0.230182 0.463608 0.791871 O\n0.531245 0.845924 0.940872 O\n0.972524 0.333851 0.927082 O\n0.491887 0.822234 0.671814 O\n0.260124 0.579997 0.421809 O\n0.221034 0.703496 0.564323 O\n0.008115 0.581804 0.901106 O\n0.537959 0.084410 0.663174 O\n0.968990 0.560211 0.646376 O\n0.286294 0.943266 0.805071 O\n0.989789 0.724818 0.266553 O\n0.248767 0.937229 0.561603 O\n0.000161 0.809288 0.908978 O\n0.238597 0.073910 0.932502 O\n0.207713 0.954080 0.288842 O\n0.028801 0.823650 0.679059 O\n0.961973 0.794758 0.423332 O\n0.289170 0.208243 0.546443 O\n0.715519 0.678294 0.583825 O\n0.034543 0.078957 0.666814 O\n0.778769 0.866325 0.155045 O\n0.996194 0.103377 0.428811 O\n0.002708 0.090721 0.191425 O\n0.746619 0.973567 0.523068 O\n0.492167 0.673435 0.319228 O\n0.298981 0.452694 0.302652 O\n0.691002 0.977201 0.255031 O\n0.024976 0.343647 0.443775 O\n0.467063 0.830165 0.427474 O\n0.000327 0.330073 0.172160 O\n0.778117 0.212073 0.533899 O\n0.714863 0.205089 0.044854 O\n0.502928 0.078958 0.390305 O\n0.715713 0.324804 0.654286 O\n0.040312 0.584386 0.173653 O\n0.460928 0.059518 0.148156 O\n0.783743 0.444900 0.301500 O\n0.752847 0.437798 0.064139 O\n0.502099 0.320238 0.408396 O\n0.743320 0.548894 0.437184 O\n0.518411 0.330963 0.179693 O\n0.784141 0.714491 0.035685 O\n0.210787 0.193753 0.054905 O\n0.544837 0.586433 0.168008 O\n0.256819 0.482040 0.027367 O\n0.285712 0.714319 0.040221 O\n0.214310 0.826611 0.151264 O\n",
"nsites": 91,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 5.797437445411004,
"density_atomic": 0.07144206034335475,
"volume": 1273.7594571411944,
"volume_molar": 8.429405214599408,
"formula_full": "Nd4 Mo31 O56",
"formula_reduced": "Nd4Mo31O56",
"formula_anonymous": "A4B31C56",
"energy": -542.46949348,
"energy_per_atom": -5.961203225054945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.73549348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7945759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.620000Z",
"spacegroup": 1
}
]
}