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=12133",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12131",
"results": [
{
"id": "mp-581425",
"created_at": "2022-09-04T14:39:13.150124Z",
"structure_string": "Zn36 S36\n1.0\n1.926727 -3.337190 0.000000\n1.926727 3.337190 0.000000\n0.000000 0.000000 113.266719\nZn S\n36 36\ndirect\n0.000000 0.000000 0.166667 Zn\n0.333333 0.666667 0.111110 Zn\n0.333333 0.666667 0.916676 Zn\n0.666667 0.333333 0.555557 Zn\n0.000000 0.000000 0.416667 Zn\n0.333333 0.666667 0.361111 Zn\n0.666667 0.333333 0.138888 Zn\n0.666667 0.333333 0.972221 Zn\n0.666667 0.333333 0.722231 Zn\n0.000000 0.000000 0.944439 Zn\n0.000000 0.000000 0.833334 Zn\n0.666667 0.333333 0.305557 Zn\n0.333333 0.666667 0.277779 Zn\n0.666667 0.333333 0.805557 Zn\n0.333333 0.666667 0.027778 Zn\n0.333333 0.666667 0.611109 Zn\n0.666667 0.333333 0.888886 Zn\n0.000000 0.000000 0.583329 Zn\n0.333333 0.666667 0.194444 Zn\n0.333333 0.666667 0.694442 Zn\n0.666667 0.333333 0.222222 Zn\n0.666667 0.333333 0.055557 Zn\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.444444 Zn\n0.333333 0.666667 0.861106 Zn\n0.000000 0.000000 0.083333 Zn\n0.666667 0.333333 0.388888 Zn\n0.666667 0.333333 0.472222 Zn\n0.333333 0.666667 0.527779 Zn\n0.000000 0.000000 0.333333 Zn\n0.333333 0.666667 0.777779 Zn\n0.000000 0.000000 0.000008 Zn\n0.666667 0.333333 0.666662 Zn\n0.000000 0.000000 0.638896 Zn\n0.000000 0.000000 0.750000 Zn\n0.000000 0.000000 0.250000 Zn\n0.333333 0.666667 0.881925 S\n0.333333 0.666667 0.631962 S\n0.000000 0.000000 0.270833 S\n0.333333 0.666667 0.798612 S\n0.666667 0.333333 0.076389 S\n0.000000 0.000000 0.104166 S\n0.333333 0.666667 0.465277 S\n0.000000 0.000000 0.965259 S\n0.333333 0.666667 0.215277 S\n0.333333 0.666667 0.131943 S\n0.666667 0.333333 0.993074 S\n0.000000 0.000000 0.520833 S\n0.000000 0.000000 0.770833 S\n0.000000 0.000000 0.604148 S\n0.666667 0.333333 0.243056 S\n0.666667 0.333333 0.743056 S\n0.666667 0.333333 0.687481 S\n0.666667 0.333333 0.326389 S\n0.333333 0.666667 0.048611 S\n0.000000 0.000000 0.854165 S\n0.666667 0.333333 0.909740 S\n0.000000 0.000000 0.437500 S\n0.333333 0.666667 0.548612 S\n0.666667 0.333333 0.493056 S\n0.666667 0.333333 0.826390 S\n0.666667 0.333333 0.159721 S\n0.333333 0.666667 0.715296 S\n0.000000 0.000000 0.659721 S\n0.333333 0.666667 0.381943 S\n0.666667 0.333333 0.409721 S\n0.000000 0.000000 0.187500 S\n0.666667 0.333333 0.576389 S\n0.000000 0.000000 0.354166 S\n0.000000 0.000000 0.020833 S\n0.333333 0.666667 0.937499 S\n0.333333 0.666667 0.298612 S\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 4.000432561751981,
"density_atomic": 0.049430962094677997,
"volume": 1456.5769499305761,
"volume_molar": 12.182932528129722,
"formula_full": "Zn36 S36",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -270.76024481,
"energy_per_atom": -3.7605589556944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.65224481,
"band_gap": 2.0194,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0084977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.990000Z",
"spacegroup": 156
},
{
"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-1208094",
"created_at": "2022-09-04T14:39:13.158889Z",
"structure_string": "Tl4 Cu16 Se12\n1.0\n0.000000 0.000000 3.944816\n12.543167 0.000000 0.000000\n0.000000 12.927433 0.000000\nTl Cu Se\n4 16 12\ndirect\n0.000000 0.394549 0.372111 Tl\n0.000000 0.605451 0.627889 Tl\n0.500000 0.105451 0.872111 Tl\n0.500000 0.894549 0.127889 Tl\n0.000000 0.096594 0.460006 Cu\n0.000000 0.903406 0.539994 Cu\n0.500000 0.403406 0.960006 Cu\n0.500000 0.596594 0.039994 Cu\n0.000000 0.085785 0.269505 Cu\n0.000000 0.914215 0.730495 Cu\n0.500000 0.414215 0.769505 Cu\n0.500000 0.585785 0.230495 Cu\n0.000000 0.315482 0.079443 Cu\n0.000000 0.684518 0.920557 Cu\n0.500000 0.184518 0.579443 Cu\n0.500000 0.815482 0.420557 Cu\n0.000000 0.304962 0.673889 Cu\n0.000000 0.695038 0.326111 Cu\n0.500000 0.195038 0.173889 Cu\n0.500000 0.804962 0.826111 Cu\n0.000000 0.119893 0.089294 Se\n0.000000 0.880107 0.910706 Se\n0.500000 0.380107 0.589294 Se\n0.500000 0.619893 0.410706 Se\n0.000000 0.679072 0.132145 Se\n0.000000 0.320928 0.867855 Se\n0.500000 0.820928 0.632145 Se\n0.500000 0.179072 0.367855 Se\n0.000000 0.092732 0.643729 Se\n0.000000 0.907268 0.356271 Se\n0.500000 0.407268 0.143729 Se\n0.500000 0.592732 0.856271 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tl",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tl",
"density": 7.221494137776784,
"density_atomic": 0.05002691558107761,
"volume": 639.6556659212429,
"volume_molar": 12.037801431591436,
"formula_full": "Tl4 Cu16 Se12",
"formula_reduced": "TlCu4Se3",
"formula_anonymous": "AB3C4",
"energy": -128.28906523,
"energy_per_atom": -4.0090332884375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.62506523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.893000Z",
"spacegroup": 58
},
{
"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-1101403",
"created_at": "2022-09-04T14:39:13.202528Z",
"structure_string": "Rb6 Tm2 O6\n1.0\n6.233286 3.845748 0.000000\n-6.233286 3.845748 0.000000\n0.000000 1.162097 7.146606\nRb Tm O\n6 2 6\ndirect\n0.635640 0.635640 0.644421 Rb\n0.205607 0.794393 0.500000 Rb\n0.794393 0.205607 0.500000 Rb\n0.739077 0.260923 0.000000 Rb\n0.260923 0.739077 0.000000 Rb\n0.364360 0.364360 0.355579 Rb\n0.825162 0.825162 0.148182 Tm\n0.174838 0.174838 0.851818 Tm\n0.897250 0.897250 0.846132 O\n0.833990 0.558664 0.267367 O\n0.558664 0.833990 0.267367 O\n0.166010 0.441336 0.732633 O\n0.441336 0.166010 0.732633 O\n0.102750 0.102750 0.153868 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Tm",
"O"
],
"chemical_system": "O-Rb-Tm",
"density": 4.587971834062701,
"density_atomic": 0.04086018452318737,
"volume": 342.6318349603945,
"volume_molar": 14.73840813563275,
"formula_full": "Rb6 Tm2 O6",
"formula_reduced": "Rb3TmO3",
"formula_anonymous": "AB3C3",
"energy": -75.87896531,
"energy_per_atom": -5.419926093571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.75696531,
"band_gap": 2.0385,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.034000Z",
"spacegroup": 12
},
{
"id": "mp-1201996",
"created_at": "2022-09-04T14:39:13.216829Z",
"structure_string": "Pu2 N16 O36\n1.0\n6.703073 0.000000 0.000000\n0.000000 8.033314 0.000000\n0.000000 7.730043 12.810494\nPu N O\n2 16 36\ndirect\n0.500000 0.000000 0.500000 Pu\n0.000000 0.000000 0.000000 Pu\n0.734910 0.367763 0.160731 N\n0.765090 0.367763 0.660731 N\n0.265090 0.632237 0.839269 N\n0.234910 0.632237 0.339269 N\n0.239415 0.222455 0.319401 N\n0.260585 0.222455 0.819401 N\n0.760585 0.777545 0.680599 N\n0.739415 0.777545 0.180599 N\n0.748969 0.336388 0.446962 N\n0.751031 0.336388 0.946962 N\n0.251031 0.663612 0.553038 N\n0.248969 0.663612 0.053038 N\n0.775049 0.895287 0.385953 N\n0.724951 0.895287 0.885953 N\n0.224951 0.104713 0.614047 N\n0.275049 0.104713 0.114047 N\n0.220722 0.038464 0.383961 O\n0.279278 0.038464 0.883961 O\n0.779278 0.961536 0.616039 O\n0.720722 0.961536 0.116039 O\n0.119073 0.318487 0.250637 O\n0.380927 0.318487 0.750637 O\n0.880927 0.681513 0.749363 O\n0.619073 0.681513 0.249363 O\n0.397349 0.295912 0.335135 O\n0.102651 0.295912 0.835135 O\n0.602651 0.704088 0.664865 O\n0.897349 0.704088 0.164865 O\n0.862754 0.464527 0.435730 O\n0.637246 0.464527 0.935730 O\n0.137246 0.535473 0.564270 O\n0.362754 0.535473 0.064270 O\n0.584910 0.298527 0.499159 O\n0.915090 0.298527 0.999159 O\n0.415090 0.701473 0.500841 O\n0.084910 0.701473 0.000841 O\n0.781671 0.226956 0.409332 O\n0.718329 0.226956 0.909332 O\n0.218329 0.773044 0.590668 O\n0.281671 0.773044 0.090668 O\n0.793311 0.830333 0.484231 O\n0.706689 0.830333 0.984231 O\n0.206689 0.169667 0.515769 O\n0.293311 0.169667 0.015769 O\n0.892593 0.860091 0.336127 O\n0.607407 0.860091 0.836127 O\n0.107407 0.139909 0.663873 O\n0.392593 0.139909 0.163873 O\n0.619198 0.004047 0.344683 O\n0.880802 0.004047 0.844683 O\n0.380802 0.995953 0.655317 O\n0.119198 0.995953 0.155317 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Pu",
"N",
"O"
],
"chemical_system": "N-O-Pu",
"density": 3.1006964598165645,
"density_atomic": 0.07828150933766409,
"volume": 689.8180739856869,
"volume_molar": 7.692928778396112,
"formula_full": "Pu2 N16 O36",
"formula_reduced": "Pu(N4O9)2",
"formula_anonymous": "AB8C18",
"energy": -370.58599807,
"energy_per_atom": -6.862703667962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.85399807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.454000Z",
"spacegroup": 14
},
{
"id": "mp-1265553",
"created_at": "2022-09-04T14:39:13.225271Z",
"structure_string": "Al16 Fe24 O72\n1.0\n8.556950 0.000000 0.000000\n0.000000 9.281848 0.000000\n0.000000 0.000000 15.160663\nAl Fe O\n16 24 72\ndirect\n0.334760 0.300229 0.780501 Al\n0.335196 0.303125 0.107800 Al\n0.664804 0.803125 0.892200 Al\n0.665240 0.800229 0.219499 Al\n0.834760 0.800229 0.719499 Al\n0.835196 0.803125 0.392200 Al\n0.165240 0.300229 0.280501 Al\n0.164804 0.303125 0.607800 Al\n0.338897 0.994902 0.890889 Al\n0.342711 0.997909 0.563927 Al\n0.661103 0.494902 0.109111 Al\n0.657289 0.497909 0.436073 Al\n0.842711 0.497909 0.936073 Al\n0.838897 0.494902 0.609111 Al\n0.157289 0.997909 0.063927 Al\n0.161103 0.994902 0.390889 Al\n0.489706 0.800562 0.720423 Fe\n0.485788 0.803933 0.054698 Fe\n0.480706 0.803202 0.392003 Fe\n0.514212 0.303933 0.945302 Fe\n0.510294 0.300562 0.279577 Fe\n0.519294 0.303202 0.607997 Fe\n0.989706 0.300562 0.779577 Fe\n0.980706 0.303202 0.107997 Fe\n0.985788 0.303933 0.445302 Fe\n0.019294 0.803202 0.892003 Fe\n0.010294 0.800562 0.220423 Fe\n0.014212 0.803933 0.554698 Fe\n0.347308 0.569529 0.895003 Fe\n0.348080 0.585898 0.226224 Fe\n0.346492 0.572131 0.559469 Fe\n0.651920 0.085898 0.773776 Fe\n0.652692 0.069529 0.104997 Fe\n0.653508 0.072131 0.440531 Fe\n0.846492 0.072131 0.940531 Fe\n0.848080 0.085898 0.273776 Fe\n0.847308 0.069529 0.604997 Fe\n0.151920 0.585898 0.726224 Fe\n0.153508 0.572131 0.059469 Fe\n0.152692 0.569529 0.395003 Fe\n0.326576 0.942656 0.004223 O\n0.335395 0.924771 0.342341 O\n0.353338 0.924040 0.670829 O\n0.664605 0.424771 0.657659 O\n0.673424 0.442656 0.995777 O\n0.646662 0.424040 0.329171 O\n0.853338 0.424040 0.829171 O\n0.835395 0.424771 0.157659 O\n0.826576 0.442656 0.495777 O\n0.164605 0.924771 0.842341 O\n0.146662 0.924040 0.170829 O\n0.173424 0.942656 0.504223 O\n0.336071 0.675150 0.782823 O\n0.324398 0.678368 0.110726 O\n0.329847 0.669308 0.447340 O\n0.675602 0.178368 0.889274 O\n0.663929 0.175150 0.217177 O\n0.670153 0.169308 0.552660 O\n0.836071 0.175150 0.717177 O\n0.829847 0.169308 0.052660 O\n0.824398 0.178368 0.389274 O\n0.170153 0.669308 0.947340 O\n0.163929 0.675150 0.282823 O\n0.175602 0.678368 0.610726 O\n0.351729 0.183935 0.878425 O\n0.334789 0.214279 0.221357 O\n0.336548 0.190357 0.569425 O\n0.665211 0.714279 0.778643 O\n0.648271 0.683935 0.121575 O\n0.663452 0.690357 0.430575 O\n0.836548 0.690357 0.930575 O\n0.834789 0.714279 0.278643 O\n0.851729 0.683935 0.621575 O\n0.165211 0.214279 0.721357 O\n0.163452 0.190357 0.069425 O\n0.148271 0.183935 0.378425 O\n0.494090 0.206439 0.721000 O\n0.494927 0.201870 0.054505 O\n0.501811 0.186165 0.381535 O\n0.505073 0.701870 0.945495 O\n0.505910 0.706439 0.279000 O\n0.498189 0.686165 0.618465 O\n0.994090 0.706439 0.779000 O\n0.001811 0.686165 0.118465 O\n0.994927 0.701870 0.445495 O\n0.998189 0.186165 0.881535 O\n0.005910 0.206439 0.221000 O\n0.005073 0.201870 0.554505 O\n0.340469 0.433299 0.002326 O\n0.318355 0.435021 0.318193 O\n0.320759 0.428135 0.655962 O\n0.681645 0.935021 0.681807 O\n0.659531 0.933299 0.997674 O\n0.679241 0.928135 0.344038 O\n0.820759 0.928135 0.844038 O\n0.818355 0.935021 0.181807 O\n0.840469 0.933299 0.497674 O\n0.181645 0.435021 0.818193 O\n0.179241 0.428135 0.155962 O\n0.159531 0.433299 0.502326 O\n0.998578 0.443242 0.010117 O\n0.022424 0.424226 0.343071 O\n0.008844 0.428684 0.667571 O\n0.508844 0.928684 0.832429 O\n0.522424 0.924226 0.156929 O\n0.498578 0.943242 0.489883 O\n0.977576 0.924226 0.656929 O\n0.001422 0.943242 0.989883 O\n0.991156 0.928684 0.332429 O\n0.477576 0.424226 0.843071 O\n0.491156 0.428684 0.167571 O\n0.501422 0.443242 0.510117 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.032237683433074,
"density_atomic": 0.09301358468399602,
"volume": 1204.1251864500045,
"volume_molar": 6.474474433449261,
"formula_full": "Al16 Fe24 O72",
"formula_reduced": "Al2(FeO3)3",
"formula_anonymous": "A2B3C9",
"energy": -837.9702724900001,
"energy_per_atom": -7.481877432946429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -734.36227249,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 96.009557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.402000Z",
"spacegroup": 33
},
{
"id": "mp-1398164",
"created_at": "2022-09-04T14:39:13.594745Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n0.000000 4.514440 4.514440\n4.514440 0.000000 4.514440\n4.514440 4.514440 0.000000\nMg Ag O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.125000 0.625000 Ag\n0.625000 0.125000 0.125000 Ag\n0.125000 0.125000 0.125000 Ag\n0.125000 0.625000 0.125000 Ag\n0.886851 0.371050 0.371050 O\n0.371050 0.371050 0.886851 O\n0.371050 0.371050 0.371050 O\n0.363149 0.878950 0.878950 O\n0.878950 0.363149 0.878950 O\n0.878950 0.878950 0.363149 O\n0.371050 0.886851 0.371050 O\n0.878950 0.878950 0.878950 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ag",
"O"
],
"chemical_system": "Ag-Mg-O",
"density": 5.487401490995891,
"density_atomic": 0.07608278193844134,
"volume": 184.01009588907272,
"volume_molar": 7.915247847893523,
"formula_full": "Mg2 Ag4 O8",
"formula_reduced": "Mg(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -67.24491483999999,
"energy_per_atom": -4.803208202857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.74891484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3590092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.451000Z",
"spacegroup": 227
},
{
"id": "mp-556778",
"created_at": "2022-09-04T14:39:13.150881Z",
"structure_string": "Ba4 Te4 F24\n1.0\n0.000000 7.685192 7.741107\n4.619146 0.000000 7.741107\n4.619146 7.685192 0.000000\nBa Te F\n4 4 24\ndirect\n0.212291 0.017796 0.636053 Ba\n0.133860 0.636053 0.017796 Ba\n0.232204 0.037709 0.116140 Ba\n0.613947 0.116140 0.037709 Ba\n0.737558 0.477916 0.551860 Te\n0.698140 0.017335 0.512442 Te\n0.232665 0.551860 0.477916 Te\n0.772084 0.512442 0.017335 Te\n0.311350 0.284066 0.465834 F\n0.723918 0.961687 0.285341 F\n0.935052 0.478463 0.744812 F\n0.567860 0.405439 0.765012 F\n0.290461 0.491999 0.667964 F\n0.771537 0.314948 0.408327 F\n0.262941 0.840851 0.902906 F\n0.484988 0.988312 0.682140 F\n0.261688 0.765012 0.405439 F\n0.844561 0.682140 0.988312 F\n0.938750 0.465834 0.284066 F\n0.993302 0.902906 0.840851 F\n0.841673 0.744812 0.478463 F\n0.409149 0.987059 0.256698 F\n0.505188 0.408327 0.314948 F\n0.549576 0.667964 0.491999 F\n0.758001 0.959539 0.700424 F\n0.582036 0.700424 0.959539 F\n0.784166 0.311250 0.938650 F\n0.347094 0.256698 0.987059 F\n0.965934 0.938650 0.311250 F\n0.964659 0.220946 0.526082 F\n0.029054 0.285341 0.961687 F\n0.288313 0.526082 0.220946 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ba",
"Te",
"F"
],
"chemical_system": "Ba-F-Te",
"density": 4.579353626630653,
"density_atomic": 0.058223793874961495,
"volume": 549.603484594659,
"volume_molar": 10.343092332548526,
"formula_full": "Ba4 Te4 F24",
"formula_reduced": "BaTeF6",
"formula_anonymous": "ABC6",
"energy": -166.72540488,
"energy_per_atom": -5.2101689025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.63740488,
"band_gap": 4.6357,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.842000Z",
"spacegroup": 43
},
{
"id": "mp-1001824",
"created_at": "2022-09-04T14:39:13.161323Z",
"structure_string": "Ir1 C1\n1.0\n0.000000 2.203378 2.203378\n2.203378 0.000000 2.203378\n2.203378 2.203378 0.000000\nIr C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ir",
"C"
],
"chemical_system": "C-Ir",
"density": 15.851367020381009,
"density_atomic": 0.09348307155997435,
"volume": 21.394247820760725,
"volume_molar": 6.441958591547218,
"formula_full": "Ir1 C1",
"formula_reduced": "IrC",
"formula_anonymous": "AB",
"energy": -15.21808914,
"energy_per_atom": -7.60904457,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.21808914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5130612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.008000Z",
"spacegroup": 225
},
{
"id": "mp-1110843",
"created_at": "2022-09-04T14:39:13.202378Z",
"structure_string": "K3 Y1 F6\n1.0\n0.000000 4.718105 4.718105\n4.718105 0.000000 4.718105\n4.718105 4.718105 0.000000\nK Y F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Y\n0.768834 0.231166 0.231166 F\n0.231166 0.231166 0.768834 F\n0.231166 0.768834 0.768834 F\n0.231166 0.768834 0.231166 F\n0.768834 0.231166 0.768834 F\n0.768834 0.768834 0.231166 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Y",
"F"
],
"chemical_system": "F-K-Y",
"density": 2.5311952484199645,
"density_atomic": 0.04760660364363329,
"volume": 210.05489227621806,
"volume_molar": 12.64980128614022,
"formula_full": "K3 Y1 F6",
"formula_reduced": "K3YF6",
"formula_anonymous": "AB3C6",
"energy": -56.49809029,
"energy_per_atom": -5.649809029,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.72609029,
"band_gap": 5.8597,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.134000Z",
"spacegroup": 225
},
{
"id": "mp-568207",
"created_at": "2022-09-04T14:39:13.213733Z",
"structure_string": "Nd1 Mg2 Ni9\n1.0\n7.976068 -2.442038 0.000000\n7.976068 2.442038 0.000000\n7.228387 0.000000 4.163127\nNd Mg Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000000 Nd\n0.855540 0.855540 0.855540 Mg\n0.144460 0.144460 0.144460 Mg\n0.413565 0.917164 0.413565 Ni\n0.586435 0.586435 0.082836 Ni\n0.666646 0.666646 0.666646 Ni\n0.917164 0.413565 0.413565 Ni\n0.082836 0.586435 0.586435 Ni\n0.333354 0.333354 0.333354 Ni\n0.500000 0.500000 0.500000 Ni\n0.413565 0.413565 0.917164 Ni\n0.586435 0.082836 0.586435 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Ni"
],
"chemical_system": "Mg-Nd-Ni",
"density": 7.383277903748847,
"density_atomic": 0.07399294707271516,
"volume": 162.17761928318964,
"volume_molar": 8.138803762042153,
"formula_full": "Nd1 Mg2 Ni9",
"formula_reduced": "NdMg2Ni9",
"formula_anonymous": "AB2C9",
"energy": -62.95145146,
"energy_per_atom": -5.245954288333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.95145146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9142434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.727000Z",
"spacegroup": 166
}
]
}