HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10247",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10245",
"results": [
{
"id": "mp-772816",
"created_at": "2022-09-04T14:44:15.760580Z",
"structure_string": "Mn12 Zn6 O32\n1.0\n8.295297 0.000000 0.000000\n0.000000 8.293112 0.000000\n0.000000 0.056890 8.301835\nMn Zn O\n12 6 32\ndirect\n0.374185 0.127200 0.874860 Mn\n0.874352 0.128600 0.373521 Mn\n0.124242 0.126537 0.626127 Mn\n0.374352 0.871400 0.626479 Mn\n0.624242 0.873463 0.373873 Mn\n0.874185 0.872800 0.125140 Mn\n0.877863 0.625633 0.877223 Mn\n0.620407 0.624369 0.618584 Mn\n0.122598 0.625466 0.121871 Mn\n0.622598 0.374534 0.878129 Mn\n0.120407 0.375631 0.381416 Mn\n0.377863 0.374367 0.122777 Mn\n0.997877 0.253291 0.998581 Zn\n0.502829 0.258784 0.495900 Zn\n0.753174 0.003493 0.752152 Zn\n0.253174 0.996507 0.247848 Zn\n0.497877 0.746709 0.001419 Zn\n0.002829 0.741216 0.504100 Zn\n0.606837 0.149628 0.863629 O\n0.899251 0.115362 0.605570 O\n0.141726 0.134682 0.851414 O\n0.362491 0.113733 0.637115 O\n0.649383 0.108226 0.386286 O\n0.886744 0.101242 0.143601 O\n0.112880 0.134686 0.387710 O\n0.363386 0.143546 0.100683 O\n0.863386 0.856454 0.899317 O\n0.612880 0.865314 0.612290 O\n0.386744 0.898758 0.856399 O\n0.149383 0.891774 0.613714 O\n0.862491 0.886267 0.362885 O\n0.641726 0.865318 0.148586 O\n0.399251 0.884638 0.394430 O\n0.106837 0.850372 0.136371 O\n0.637535 0.611633 0.862465 O\n0.098008 0.610286 0.897566 O\n0.853359 0.639036 0.651238 O\n0.400245 0.651082 0.639795 O\n0.637438 0.646867 0.402493 O\n0.114219 0.599403 0.357320 O\n0.888488 0.640076 0.111241 O\n0.350483 0.605602 0.115509 O\n0.850483 0.394398 0.884491 O\n0.388488 0.359924 0.888759 O\n0.614219 0.400597 0.642680 O\n0.137438 0.353133 0.597507 O\n0.900245 0.348918 0.360205 O\n0.353359 0.360964 0.348762 O\n0.598008 0.389714 0.102434 O\n0.137535 0.388367 0.137535 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 4.546493352658938,
"density_atomic": 0.08754804174965329,
"volume": 571.1150015551092,
"volume_molar": 6.878669859024973,
"formula_full": "Mn12 Zn6 O32",
"formula_reduced": "Mn6Zn3O16",
"formula_anonymous": "A3B6C16",
"energy": -359.98778462,
"energy_per_atom": -7.1997556924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.98778462,
"band_gap": 0.0395,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0017138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.440000Z",
"spacegroup": 4
},
{
"id": "mp-1101520",
"created_at": "2022-09-04T14:44:11.576639Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n8.209520 0.000000 0.000000\n0.000000 7.126935 0.000000\n0.000000 3.408139 9.016699\nLi Cr P O\n4 4 8 28\ndirect\n0.887611 0.677416 0.253068 Li\n0.112389 0.322584 0.746932 Li\n0.387611 0.322584 0.246932 Li\n0.612389 0.677416 0.753068 Li\n0.498677 0.267762 0.750620 Cr\n0.001323 0.267762 0.250620 Cr\n0.998677 0.732238 0.749380 Cr\n0.501323 0.732238 0.249380 Cr\n0.692997 0.315977 0.445481 P\n0.307003 0.684023 0.554519 P\n0.807003 0.315977 0.945481 P\n0.270206 0.092863 0.053065 P\n0.770206 0.907137 0.446935 P\n0.729794 0.907137 0.946935 P\n0.192997 0.684023 0.054519 P\n0.229794 0.092863 0.553065 P\n0.342536 0.904996 0.559117 O\n0.842536 0.095004 0.940883 O\n0.335320 0.219812 0.614948 O\n0.075921 0.017130 0.646213 O\n0.924079 0.982870 0.353787 O\n0.664680 0.780188 0.385052 O\n0.157464 0.904996 0.059117 O\n0.575921 0.982870 0.853787 O\n0.317899 0.691363 0.395254 O\n0.696436 0.786879 0.111395 O\n0.835320 0.780188 0.885052 O\n0.134845 0.622201 0.618099 O\n0.365155 0.622201 0.118099 O\n0.182101 0.691363 0.895254 O\n0.803564 0.786879 0.611395 O\n0.682101 0.308637 0.604746 O\n0.059206 0.562417 0.159636 O\n0.865155 0.377799 0.381901 O\n0.424079 0.017130 0.146213 O\n0.940794 0.437583 0.840364 O\n0.440794 0.562417 0.659636 O\n0.196436 0.213121 0.388605 O\n0.817899 0.308637 0.104746 O\n0.634845 0.377799 0.881901 O\n0.657464 0.095004 0.440883 O\n0.164680 0.219812 0.114948 O\n0.303564 0.213121 0.888605 O\n0.559206 0.437583 0.340364 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.9320673151216776,
"density_atomic": 0.08340355093614917,
"volume": 527.5554758296186,
"volume_molar": 7.220484850351684,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -345.22492155,
"energy_per_atom": -7.846020944318181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.99292155,
"band_gap": 2.8998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.327000Z",
"spacegroup": 14
},
{
"id": "mp-764798",
"created_at": "2022-09-04T14:43:40.802626Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.264500 0.000000 0.000000\n-0.059893 -9.039162 0.000000\n2.475570 4.450278 10.246102\nLi Fe B O\n5 8 8 24\ndirect\n0.272115 0.266703 0.874920 Li\n0.486883 0.509925 0.665314 Li\n0.259809 0.238513 0.153151 Li\n0.525856 0.542389 0.408315 Li\n0.771828 0.749872 0.168460 Li\n0.013895 0.347883 0.379828 Fe\n0.266611 0.931070 0.882320 Fe\n0.495119 0.151654 0.631143 Fe\n0.250267 0.563503 0.129258 Fe\n0.773852 0.453160 0.887608 Fe\n0.516775 0.857450 0.381372 Fe\n0.966538 0.661461 0.635388 Fe\n0.745945 0.056296 0.124550 Fe\n0.014796 0.674565 0.370178 B\n0.265127 0.601045 0.874354 B\n0.463675 0.812779 0.628411 B\n0.235090 0.893042 0.126708 B\n0.522600 0.196249 0.383579 B\n0.768166 0.104914 0.876955 B\n0.995906 0.318305 0.632237 B\n0.739353 0.396583 0.130104 B\n0.034067 0.100955 0.886097 O\n0.110707 0.717394 0.847924 O\n0.164997 0.495859 0.919163 O\n0.157626 0.212823 0.661778 O\n0.084931 0.421394 0.580358 O\n0.253663 0.839942 0.687767 O\n0.259301 0.655464 0.341368 O\n0.507489 0.589510 0.850085 O\n0.627890 0.210206 0.829647 O\n0.441209 0.098404 0.437310 O\n0.370469 0.315014 0.362602 O\n0.635390 0.012959 0.921257 O\n0.339658 0.004129 0.085099 O\n0.580314 0.668857 0.603934 O\n0.550450 0.925864 0.588842 O\n0.400850 0.792903 0.165816 O\n0.474803 0.378742 0.118911 O\n0.746678 0.335237 0.658003 O\n0.755159 0.177275 0.342589 O\n0.919072 0.567071 0.418508 O\n0.861796 0.787731 0.353150 O\n0.845253 0.508443 0.094670 O\n0.905814 0.297301 0.176905 O\n0.978703 0.889355 0.130023 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2420078336173783,
"density_atomic": 0.09229295236705486,
"volume": 487.57785774402555,
"volume_molar": 6.5250277573195055,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -352.53736363,
"energy_per_atom": -7.834163636222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.00136363,
"band_gap": 1.4374,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0220465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.283000Z",
"spacegroup": 1
},
{
"id": "mp-776462",
"created_at": "2022-09-04T14:42:44.826889Z",
"structure_string": "Li8 Ni6 Sn4 Sb6 O32\n1.0\n6.168211 -0.019242 -0.015911\n3.067441 5.351468 -0.015738\n-0.050280 -0.028397 19.822610\nLi Ni Sn Sb O\n8 6 4 6 32\ndirect\n0.662591 0.662616 0.441726 Li\n0.662598 0.662617 0.941745 Li\n0.985798 0.985816 0.491613 Li\n0.985796 0.985815 0.991652 Li\n0.991366 0.991300 0.251292 Li\n0.991373 0.991323 0.751298 Li\n0.325457 0.325507 0.204501 Li\n0.325433 0.325485 0.704508 Li\n0.830660 0.830689 0.607714 Ni\n0.830618 0.830702 0.107771 Ni\n0.172877 0.662015 0.356224 Ni\n0.172809 0.662024 0.856219 Ni\n0.661974 0.172886 0.356217 Ni\n0.661998 0.172817 0.856231 Ni\n0.677453 0.677461 0.251768 Sn\n0.677467 0.677447 0.751725 Sn\n0.346407 0.346298 0.488322 Sn\n0.346320 0.346310 0.988314 Sn\n0.171561 0.171591 0.357230 Sb\n0.171534 0.171555 0.857208 Sb\n0.338143 0.831982 0.107817 Sb\n0.338093 0.831992 0.607823 Sb\n0.831974 0.338155 0.107824 Sb\n0.831995 0.338126 0.607819 Sb\n0.514527 0.514869 0.169306 O\n0.514579 0.514781 0.669259 O\n0.663183 0.663394 0.052633 O\n0.662934 0.663482 0.552622 O\n0.001760 0.001696 0.157616 O\n0.001878 0.001680 0.657589 O\n0.007441 0.007493 0.401595 O\n0.007494 0.007471 0.901672 O\n0.163468 0.163371 0.051488 O\n0.163468 0.163257 0.551521 O\n0.840983 0.840999 0.299080 O\n0.840973 0.840990 0.799083 O\n0.326256 0.326251 0.302980 O\n0.326269 0.326261 0.802981 O\n0.485796 0.485771 0.419672 O\n0.485711 0.485886 0.919640 O\n0.324817 0.849694 0.297276 O\n0.324792 0.849698 0.797275 O\n0.849707 0.324810 0.297273 O\n0.849716 0.324768 0.797277 O\n0.512546 0.959743 0.170054 O\n0.512409 0.959799 0.670023 O\n0.959781 0.512562 0.170078 O\n0.959744 0.512510 0.670043 O\n0.033034 0.472752 0.421221 O\n0.032953 0.472764 0.921186 O\n0.472803 0.033007 0.421186 O\n0.472751 0.033020 0.921162 O\n0.166988 0.680636 0.050116 O\n0.167079 0.680739 0.550153 O\n0.680595 0.166911 0.050103 O\n0.680666 0.167009 0.550115 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Ni",
"Sn",
"Sb",
"O"
],
"chemical_system": "Li-Ni-O-Sb-Sn",
"density": 5.383405145474278,
"density_atomic": 0.08543246119514804,
"volume": 655.4885486920797,
"volume_molar": 7.049007690699675,
"formula_full": "Li8 Ni6 Sn4 Sb6 O32",
"formula_reduced": "Li4Ni3Sn2Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -355.23211864,
"energy_per_atom": -6.34343069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.00211864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0384732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.005000Z",
"spacegroup": 8
},
{
"id": "mp-26139",
"created_at": "2022-09-04T14:43:18.177022Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n4.072916 12.477299 0.000000\n-4.072916 12.477299 0.000000\n0.000000 12.392076 4.797152\nLi Cr P O\n4 4 8 28\ndirect\n0.238947 0.015876 0.396397 Li\n0.761053 0.984124 0.603603 Li\n0.984124 0.761053 0.103603 Li\n0.015876 0.238947 0.896397 Li\n0.874119 0.401890 0.363113 Cr\n0.598110 0.125881 0.136887 Cr\n0.401890 0.874119 0.863113 Cr\n0.125881 0.598110 0.636887 Cr\n0.751900 0.908689 0.976321 P\n0.248100 0.091311 0.023679 P\n0.666168 0.583813 0.178331 P\n0.416187 0.333832 0.321669 P\n0.908689 0.751900 0.476321 P\n0.583813 0.666168 0.678331 P\n0.091311 0.248100 0.523679 P\n0.333832 0.416187 0.821669 P\n0.909694 0.725346 0.048185 O\n0.334665 0.189004 0.604255 O\n0.891028 0.071368 0.657915 O\n0.928632 0.108972 0.842085 O\n0.071368 0.891028 0.157915 O\n0.108972 0.928632 0.342085 O\n0.665335 0.810996 0.395745 O\n0.725346 0.909694 0.548185 O\n0.559254 0.464638 0.620353 O\n0.018233 0.574992 0.606454 O\n0.796506 0.611378 0.613773 O\n0.214605 0.605539 0.697897 O\n0.394461 0.785395 0.802103 O\n0.535362 0.440746 0.879647 O\n0.388622 0.203494 0.886227 O\n0.440746 0.535362 0.379647 O\n0.810996 0.665335 0.895745 O\n0.090306 0.274654 0.951815 O\n0.425008 0.981767 0.893546 O\n0.189004 0.334665 0.104255 O\n0.574992 0.018233 0.106454 O\n0.611378 0.796506 0.113773 O\n0.464638 0.559254 0.120353 O\n0.605539 0.214605 0.197897 O\n0.785395 0.394461 0.302103 O\n0.203494 0.388622 0.386227 O\n0.981767 0.425008 0.393546 O\n0.274654 0.090306 0.451815 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.172506795750708,
"density_atomic": 0.0902429254506024,
"volume": 487.5728460740662,
"volume_molar": 6.673255249572365,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -345.23493316,
"energy_per_atom": -7.846248480909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.00293316,
"band_gap": 1.0994999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0017215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.234000Z",
"spacegroup": 15
},
{
"id": "mp-1217510",
"created_at": "2022-09-04T14:41:46.220084Z",
"structure_string": "U6 P13 Rh20\n1.0\n6.701668 -11.607629 0.000000\n6.701668 11.607629 0.000000\n0.000000 0.000000 3.875968\nU P Rh\n6 13 20\ndirect\n0.527308 0.718169 0.249339 U\n0.281831 0.809139 0.249339 U\n0.190861 0.472692 0.249339 U\n0.472692 0.281831 0.750661 U\n0.718169 0.190861 0.750661 U\n0.809139 0.527308 0.750661 U\n0.526266 0.139810 0.249797 P\n0.860190 0.386457 0.249797 P\n0.613543 0.473734 0.249797 P\n0.943930 0.715479 0.253255 P\n0.284521 0.228451 0.253255 P\n0.771549 0.056070 0.253255 P\n0.386457 0.526266 0.750203 P\n0.473734 0.860190 0.750203 P\n0.139810 0.613543 0.750203 P\n0.715479 0.771549 0.746745 P\n0.228451 0.943930 0.746745 P\n0.056070 0.284521 0.746745 P\n0.000000 0.000000 0.000000 P\n0.333333 0.666667 0.749429 Rh\n0.922697 0.252301 0.251587 Rh\n0.747699 0.670396 0.251587 Rh\n0.329604 0.077303 0.251587 Rh\n0.439436 0.021611 0.750532 Rh\n0.978389 0.417826 0.750532 Rh\n0.582174 0.560564 0.750532 Rh\n0.666667 0.333333 0.250571 Rh\n0.094346 0.186491 0.250443 Rh\n0.813509 0.907855 0.250443 Rh\n0.092145 0.905654 0.250443 Rh\n0.021611 0.582174 0.249468 Rh\n0.417826 0.439436 0.249468 Rh\n0.560564 0.978389 0.249468 Rh\n0.670396 0.922697 0.748413 Rh\n0.077303 0.747699 0.748413 Rh\n0.252301 0.329604 0.748413 Rh\n0.905654 0.813509 0.749557 Rh\n0.186491 0.092145 0.749557 Rh\n0.907855 0.094346 0.749557 Rh\n",
"nsites": 39,
"nelements": 3,
"elements": [
"U",
"P",
"Rh"
],
"chemical_system": "P-Rh-U",
"density": 10.708878665957076,
"density_atomic": 0.06467374359867796,
"volume": 603.0267900062805,
"volume_molar": 9.31156977299688,
"formula_full": "U6 P13 Rh20",
"formula_reduced": "U6P13Rh20",
"formula_anonymous": "A6B13C20",
"energy": -318.00409015,
"energy_per_atom": -8.15395102948718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.00409015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5536447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.405000Z",
"spacegroup": 147
},
{
"id": "mp-759205",
"created_at": "2022-09-04T14:44:28.583855Z",
"structure_string": "Li9 Ti3 Mn9 O24\n1.0\n5.907000 0.000000 0.000000\n-2.888984 5.386337 0.000000\n-0.195798 -1.502806 14.585377\nLi Ti Mn O\n9 3 9 24\ndirect\n0.341866 0.174290 0.335561 Li\n0.167542 0.834226 0.168509 Li\n0.000000 0.500000 0.000000 Li\n0.832458 0.165774 0.831491 Li\n0.171305 0.343713 0.668760 Li\n0.658134 0.825710 0.664439 Li\n0.000000 0.000000 0.500000 Li\n0.828695 0.656287 0.331240 Li\n0.500000 0.000000 0.000000 Li\n0.662633 0.342657 0.663271 Ti\n0.337367 0.657343 0.336729 Ti\n0.000000 0.000000 0.000000 Ti\n0.833219 0.666209 0.833190 Mn\n0.500000 0.000000 0.500000 Mn\n0.829766 0.168746 0.329924 Mn\n0.665439 0.834422 0.166155 Mn\n0.166781 0.333791 0.166810 Mn\n0.500000 0.500000 0.000000 Mn\n0.334561 0.165578 0.833845 Mn\n0.170234 0.831254 0.670076 Mn\n0.000000 0.500000 0.500000 Mn\n0.136103 0.825885 0.920094 O\n0.699114 0.336253 0.412882 O\n0.959562 0.483362 0.750580 O\n0.501468 0.960976 0.257407 O\n0.808557 0.158015 0.583384 O\n0.359752 0.669663 0.081862 O\n0.151342 0.357189 0.408103 O\n0.650757 0.843881 0.416097 O\n0.699827 0.843307 0.914755 O\n0.175004 0.300065 0.924942 O\n0.971782 0.995702 0.249205 O\n0.469898 0.492671 0.255998 O\n0.530102 0.507329 0.744002 O\n0.028218 0.004298 0.750795 O\n0.824996 0.699935 0.075058 O\n0.300173 0.156693 0.085245 O\n0.349243 0.156119 0.583903 O\n0.848658 0.642811 0.591897 O\n0.640248 0.330337 0.918138 O\n0.191443 0.841985 0.416616 O\n0.498532 0.039024 0.742593 O\n0.040438 0.516638 0.249420 O\n0.300886 0.663747 0.587118 O\n0.863897 0.174115 0.079906 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.880607359869534,
"density_atomic": 0.09696932262753263,
"volume": 464.0642914754474,
"volume_molar": 6.210356633232917,
"formula_full": "Li9 Ti3 Mn9 O24",
"formula_reduced": "Li3TiMn3O8",
"formula_anonymous": "AB3C3D8",
"energy": -349.50517463,
"energy_per_atom": -7.766781658444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.00517463,
"band_gap": 1.1443,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.999967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.044000Z",
"spacegroup": 2
},
{
"id": "mp-764554",
"created_at": "2022-09-04T14:41:07.680694Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.265149 0.000000 0.000000\n0.042283 9.097791 0.000000\n0.215815 0.102519 10.186336\nLi Fe B O\n5 8 8 24\ndirect\n0.666135 0.987810 0.845988 Li\n0.345681 0.996582 0.093252 Li\n0.147519 0.515410 0.333993 Li\n0.159128 0.492096 0.834719 Li\n0.355159 0.005215 0.581946 Li\n0.836879 0.826868 0.123980 Fe\n0.155045 0.846942 0.371244 Fe\n0.669394 0.657093 0.865995 Fe\n0.344727 0.661357 0.616950 Fe\n0.658879 0.326337 0.364255 Fe\n0.844048 0.174785 0.622481 Fe\n0.340756 0.343901 0.116292 Fe\n0.158277 0.158761 0.874294 Fe\n0.844701 0.842994 0.624503 B\n0.653789 0.656184 0.364128 B\n0.170028 0.828864 0.876304 B\n0.335318 0.678174 0.123911 B\n0.662492 0.332614 0.867875 B\n0.334794 0.324108 0.623189 B\n0.841935 0.155247 0.126116 B\n0.174491 0.177899 0.378301 B\n0.715432 0.978813 0.639345 O\n0.911466 0.834120 0.914626 O\n0.311213 0.957508 0.884662 O\n0.791452 0.779420 0.319602 O\n0.711446 0.718839 0.656106 O\n0.204420 0.811081 0.153082 O\n0.098457 0.843488 0.584100 O\n0.581847 0.690777 0.074674 O\n0.779606 0.522136 0.366601 O\n0.399344 0.666535 0.402199 O\n0.278760 0.698059 0.835800 O\n0.807861 0.454760 0.871747 O\n0.221296 0.547107 0.144318 O\n0.710298 0.277115 0.173927 O\n0.577560 0.307037 0.566718 O\n0.226911 0.455642 0.644626 O\n0.405993 0.331749 0.906067 O\n0.920807 0.187496 0.423134 O\n0.774946 0.198823 0.822633 O\n0.289812 0.309886 0.337626 O\n0.207566 0.191254 0.657221 O\n0.708679 0.024894 0.113586 O\n0.097241 0.162921 0.088641 O\n0.300844 0.048146 0.383285 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.239615108347972,
"density_atomic": 0.09222483665276604,
"volume": 487.9379745548223,
"volume_molar": 6.529847033152085,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -352.54776345,
"energy_per_atom": -7.834394743333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.01176345,
"band_gap": 1.3078,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0094329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.259000Z",
"spacegroup": 1
},
{
"id": "mp-31008",
"created_at": "2022-09-04T14:40:30.727617Z",
"structure_string": "Na28 Al8 O26\n1.0\n27.368528 0.000000 0.000000\n0.000000 6.010548 0.000000\n0.000000 2.973231 5.231621\nNa Al O\n28 8 26\ndirect\n0.446106 0.350042 0.502178 Na\n0.388841 0.749399 0.966731 Na\n0.999720 0.765813 0.466950 Na\n0.499720 0.234187 0.033050 Na\n0.000280 0.234187 0.533050 Na\n0.500280 0.765813 0.966950 Na\n0.112456 0.219715 0.534971 Na\n0.612456 0.780285 0.965029 Na\n0.887544 0.780285 0.465029 Na\n0.387544 0.219715 0.034971 Na\n0.611159 0.250601 0.033269 Na\n0.111159 0.749399 0.466731 Na\n0.275581 0.211854 0.060702 Na\n0.775581 0.788146 0.439298 Na\n0.724419 0.788146 0.939298 Na\n0.224419 0.211854 0.560702 Na\n0.339846 0.630645 0.507213 Na\n0.839846 0.369355 0.992787 Na\n0.218478 0.787148 0.451162 Na\n0.160154 0.630645 0.007213 Na\n0.660154 0.369355 0.492787 Na\n0.946106 0.649958 0.997822 Na\n0.553894 0.649958 0.497822 Na\n0.053894 0.350042 0.002178 Na\n0.281522 0.787148 0.951162 Na\n0.781522 0.212852 0.548838 Na\n0.718478 0.212852 0.048838 Na\n0.888841 0.250601 0.533269 Na\n0.334828 0.154824 0.500045 Al\n0.834828 0.845176 0.999955 Al\n0.665172 0.845176 0.499955 Al\n0.165172 0.154824 0.000045 Al\n0.445018 0.835856 0.500069 Al\n0.945018 0.164144 0.999931 Al\n0.554982 0.164144 0.499931 Al\n0.054982 0.835856 0.000069 Al\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.290009 0.935663 0.508048 O\n0.790009 0.064337 0.991952 O\n0.709991 0.064337 0.491952 O\n0.209991 0.935663 0.008048 O\n0.442863 0.536851 0.784000 O\n0.942863 0.463149 0.716000 O\n0.557137 0.463149 0.216000 O\n0.057137 0.536851 0.284000 O\n0.329171 0.453382 0.213673 O\n0.829171 0.546618 0.286327 O\n0.670829 0.546618 0.786327 O\n0.170829 0.453382 0.713673 O\n0.329742 0.179583 0.781485 O\n0.829742 0.820417 0.718515 O\n0.670258 0.820417 0.218515 O\n0.170258 0.179583 0.281485 O\n0.443075 0.817262 0.216915 O\n0.943075 0.182738 0.283085 O\n0.556925 0.182738 0.783085 O\n0.056925 0.817262 0.716915 O\n0.395269 0.029470 0.500333 O\n0.895269 0.970530 0.999667 O\n0.604731 0.970530 0.499667 O\n0.104731 0.029470 0.000333 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Na",
"Al",
"O"
],
"chemical_system": "Al-Na-O",
"density": 2.4611885460863605,
"density_atomic": 0.0720426875151425,
"volume": 860.6008762092383,
"volume_molar": 8.359128410824788,
"formula_full": "Na28 Al8 O26",
"formula_reduced": "Na14Al4O13",
"formula_anonymous": "A4B13C14",
"energy": -335.87408296,
"energy_per_atom": -5.417323918709678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.01208296,
"band_gap": 2.2241,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.367000Z",
"spacegroup": 14
},
{
"id": "mp-849589",
"created_at": "2022-09-04T14:42:45.191102Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.293786 0.000000 0.000000\n-0.053964 9.067419 0.000000\n-0.288375 -0.071043 10.121082\nLi Fe B O\n5 8 8 24\ndirect\n0.666156 0.004829 0.153529 Li\n0.340478 0.001593 0.904112 Li\n0.836601 0.497238 0.883778 Li\n0.160060 0.511970 0.152951 Li\n0.354284 0.992167 0.417600 Li\n0.835435 0.156371 0.877547 Fe\n0.156117 0.170845 0.633935 Fe\n0.664451 0.342843 0.130539 Fe\n0.343864 0.337192 0.376461 Fe\n0.662283 0.670202 0.634086 Fe\n0.848593 0.828424 0.382175 Fe\n0.334513 0.659277 0.879324 Fe\n0.160247 0.839761 0.127842 Fe\n0.830251 0.166896 0.375673 B\n0.660797 0.333058 0.631127 B\n0.164740 0.168523 0.129475 B\n0.336817 0.330596 0.879809 B\n0.665657 0.668823 0.124242 B\n0.346528 0.670518 0.378419 B\n0.835710 0.833759 0.880201 B\n0.169655 0.835367 0.630036 B\n0.708058 0.034358 0.362656 O\n0.909035 0.166059 0.096005 O\n0.311819 0.044885 0.114992 O\n0.803819 0.208672 0.661416 O\n0.701117 0.296637 0.344807 O\n0.223430 0.195635 0.832504 O\n0.089935 0.176243 0.415987 O\n0.590724 0.327480 0.917824 O\n0.752003 0.469874 0.657745 O\n0.413804 0.311408 0.576357 O\n0.278512 0.301368 0.175703 O\n0.808963 0.542662 0.109986 O\n0.193846 0.454088 0.888965 O\n0.725252 0.698748 0.839600 O\n0.582699 0.678750 0.439808 O\n0.236908 0.534550 0.349690 O\n0.407499 0.665904 0.092740 O\n0.918843 0.814607 0.594446 O\n0.783040 0.799501 0.166919 O\n0.314939 0.718327 0.672915 O\n0.224798 0.800827 0.342659 O\n0.688671 0.957216 0.890217 O\n0.093171 0.838730 0.913088 O\n0.274764 0.975148 0.615676 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2537263583847844,
"density_atomic": 0.09262655342654508,
"volume": 485.8218117301105,
"volume_molar": 6.501527410037655,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -352.55360982,
"energy_per_atom": -7.834524662666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.01760982,
"band_gap": 1.5365000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0092909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.569000Z",
"spacegroup": 1
},
{
"id": "mp-541468",
"created_at": "2022-09-04T14:39:07.772571Z",
"structure_string": "Mn4 P8 Pb4 O28\n1.0\n8.585113 0.000000 0.000000\n0.000000 5.489513 0.000000\n0.000000 5.443594 13.096152\nMn P Pb O\n4 8 4 28\ndirect\n0.850720 0.723450 0.603002 Mn\n0.350720 0.276550 0.896998 Mn\n0.149280 0.276550 0.396998 Mn\n0.649280 0.723450 0.103002 Mn\n0.794435 0.335597 0.478995 P\n0.294435 0.664403 0.021005 P\n0.205565 0.664403 0.521005 P\n0.705565 0.335597 0.978995 P\n0.537845 0.423162 0.332032 P\n0.037845 0.576838 0.167968 P\n0.462155 0.576838 0.667968 P\n0.962155 0.423162 0.832032 P\n0.677748 0.022056 0.774686 Pb\n0.177748 0.977944 0.725314 Pb\n0.322252 0.977944 0.225314 Pb\n0.822252 0.022056 0.274686 Pb\n0.828204 0.614722 0.473679 O\n0.328204 0.385278 0.026321 O\n0.171796 0.385278 0.526321 O\n0.671796 0.614722 0.973679 O\n0.800666 0.119704 0.587180 O\n0.300666 0.880296 0.912820 O\n0.199334 0.880296 0.412820 O\n0.699334 0.119704 0.087180 O\n0.896556 0.261300 0.404404 O\n0.396556 0.738700 0.095596 O\n0.103444 0.738700 0.595596 O\n0.603444 0.261300 0.904404 O\n0.614010 0.329324 0.444664 O\n0.114010 0.670676 0.055336 O\n0.385990 0.670676 0.555336 O\n0.885990 0.329324 0.944664 O\n0.365663 0.472882 0.345376 O\n0.865663 0.527118 0.154624 O\n0.634337 0.527118 0.654624 O\n0.134337 0.472882 0.845376 O\n0.616751 0.684092 0.263274 O\n0.116751 0.315908 0.236726 O\n0.383249 0.315908 0.736726 O\n0.883249 0.684092 0.763274 O\n0.565070 0.204015 0.291723 O\n0.065070 0.795985 0.208277 O\n0.434930 0.795985 0.708277 O\n0.934930 0.204015 0.791723 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mn",
"P",
"Pb",
"O"
],
"chemical_system": "Mn-O-P-Pb",
"density": 4.693027298120475,
"density_atomic": 0.071290085517338,
"volume": 617.1966225135058,
"volume_molar": 8.44737485766572,
"formula_full": "Mn4 P8 Pb4 O28",
"formula_reduced": "MnP2PbO7",
"formula_anonymous": "ABC2D7",
"energy": -343.94734967,
"energy_per_atom": -7.816985219772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.03934967,
"band_gap": 2.122,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0004977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.830000Z",
"spacegroup": 14
},
{
"id": "mp-532329",
"created_at": "2022-09-04T14:47:39.978103Z",
"structure_string": "Fe12 Cu8 S40\n1.0\n5.552284 0.000000 0.000000\n0.007416 5.565151 0.000000\n0.062869 0.093690 27.848154\nFe Cu S\n12 8 40\ndirect\n0.998563 0.990800 0.198994 Fe\n0.997792 0.009235 0.399991 Fe\n0.500038 0.999343 0.700948 Fe\n0.002492 0.994674 0.799330 Fe\n0.002585 0.494834 0.100167 Fe\n0.503911 0.497665 0.001629 Fe\n0.997624 0.507711 0.499194 Fe\n0.002754 0.494091 0.700716 Fe\n0.495318 0.993635 0.099957 Fe\n0.498388 0.999956 0.299471 Fe\n0.500221 0.001894 0.498746 Fe\n0.506383 0.004456 0.901137 Fe\n0.001614 0.007145 0.001810 Cu\n0.497781 0.494675 0.198343 Cu\n0.500357 0.500585 0.599822 Cu\n0.998535 0.499994 0.299405 Cu\n0.499602 0.503340 0.400626 Cu\n0.498169 0.501814 0.799820 Cu\n0.997844 0.506992 0.899979 Cu\n0.000264 0.000188 0.599842 Cu\n0.120366 0.118250 0.080888 S\n0.382674 0.090257 0.175864 S\n0.117993 0.093162 0.274927 S\n0.124789 0.120434 0.681065 S\n0.375604 0.097102 0.375317 S\n0.113477 0.117964 0.476423 S\n0.400562 0.101345 0.575172 S\n0.385143 0.092938 0.776566 S\n0.405228 0.118566 0.976771 S\n0.119963 0.094637 0.876021 S\n0.614346 0.380870 0.077956 S\n0.905464 0.378947 0.175970 S\n0.895397 0.380550 0.379451 S\n0.598501 0.378487 0.279589 S\n0.902391 0.400146 0.575151 S\n0.616456 0.383958 0.480478 S\n0.910451 0.382217 0.776969 S\n0.624478 0.377925 0.681872 S\n0.601073 0.378144 0.880208 S\n0.878629 0.405125 0.980354 S\n0.377704 0.616412 0.119530 S\n0.398190 0.621141 0.319392 S\n0.115729 0.593329 0.024625 S\n0.375785 0.623377 0.517950 S\n0.099680 0.618976 0.219462 S\n0.383613 0.617573 0.719150 S\n0.089687 0.620449 0.422781 S\n0.097938 0.600502 0.624524 S\n0.408169 0.617545 0.924990 S\n0.104549 0.622824 0.820471 S\n0.882131 0.881115 0.122713 S\n0.594528 0.878174 0.024884 S\n0.620953 0.902417 0.223672 S\n0.878879 0.906834 0.324035 S\n0.875434 0.880936 0.518595 S\n0.886945 0.883510 0.723251 S\n0.599639 0.899836 0.624493 S\n0.614168 0.909972 0.423045 S\n0.880671 0.905535 0.921382 S\n0.622385 0.905490 0.824116 S\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"S"
],
"chemical_system": "Cu-Fe-S",
"density": 4.749356091702787,
"density_atomic": 0.06972784025767657,
"volume": 860.4884330028334,
"volume_molar": 8.636637443158154,
"formula_full": "Fe12 Cu8 S40",
"formula_reduced": "Fe3(CuS5)2",
"formula_anonymous": "A2B3C10",
"energy": -338.16023525,
"energy_per_atom": -5.636003920833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.04023525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.261000Z",
"spacegroup": 1
}
]
}