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_above_hull&page=1720",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=1718",
"results": [
{
"id": "mp-1246909",
"created_at": "2022-09-04T14:40:08.612515Z",
"structure_string": "Y4 S3 N2\n1.0\n6.759792 -0.002246 0.088795\n1.095294 3.686692 0.000000\n6.466367 -1.921119 7.863946\nY S N\n4 3 2\ndirect\n0.223188 0.888406 0.649238 Y\n0.776812 0.111594 0.350762 Y\n0.581359 0.709321 0.145618 Y\n0.418641 0.290679 0.854382 Y\n0.000000 0.000000 0.000000 S\n0.779348 0.610326 0.784645 S\n0.220652 0.389674 0.215355 S\n0.562936 0.718533 0.361664 N\n0.437064 0.281467 0.638336 N\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Y",
"S",
"N"
],
"chemical_system": "N-S-Y",
"density": 4.113573424884446,
"density_atomic": 0.04646475364873535,
"volume": 193.6952053601377,
"volume_molar": 12.96066434684284,
"formula_full": "Y4 S3 N2",
"formula_reduced": "Y4S3N2",
"formula_anonymous": "A2B3C4",
"energy": -74.57235974,
"energy_per_atom": -8.285817748888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.34135974,
"band_gap": 1.5015999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.823000Z",
"spacegroup": 12
},
{
"id": "mp-21013",
"created_at": "2022-09-04T14:40:08.614382Z",
"structure_string": "Cs2 Li1 Fe1 C6 N6\n1.0\n0.000000 5.321568 5.321568\n5.321568 0.000000 5.321568\n5.321568 5.321568 0.000000\nCs Li Fe C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.179272 0.820728 0.179272 C\n0.820728 0.179272 0.820728 C\n0.820728 0.820728 0.179272 C\n0.179272 0.179272 0.820728 C\n0.179272 0.820728 0.820728 C\n0.820728 0.179272 0.179272 C\n0.289903 0.710097 0.289903 N\n0.710097 0.710097 0.289903 N\n0.710097 0.289903 0.710097 N\n0.289903 0.289903 0.710097 N\n0.289903 0.710097 0.710097 N\n0.710097 0.289903 0.289903 N\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Li",
"Fe",
"C",
"N"
],
"chemical_system": "C-Cs-Fe-Li-N",
"density": 2.670388454640284,
"density_atomic": 0.053084916544530486,
"volume": 301.40388346618835,
"volume_molar": 11.344353824025145,
"formula_full": "Cs2 Li1 Fe1 C6 N6",
"formula_reduced": "Cs2LiFe(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -121.7754414,
"energy_per_atom": -7.6109650875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.6094414,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0150623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.635000Z",
"spacegroup": 225
},
{
"id": "mp-1222392",
"created_at": "2022-09-04T14:40:08.616074Z",
"structure_string": "Li1 U1 I6\n1.0\n6.508653 3.957713 0.000000\n-6.508653 3.957713 0.000000\n0.000000 2.663344 6.921659\nLi U I\n1 1 6\ndirect\n0.845525 0.154475 0.500000 Li\n0.000943 0.999057 0.000000 U\n0.226032 0.234176 0.235329 I\n0.765824 0.773968 0.764671 I\n0.063234 0.383990 0.745135 I\n0.392699 0.076267 0.757579 I\n0.923733 0.607301 0.242421 I\n0.616010 0.936766 0.254865 I\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"U",
"I"
],
"chemical_system": "I-Li-U",
"density": 4.686436138472912,
"density_atomic": 0.022434395706661548,
"volume": 356.59529699855136,
"volume_molar": 26.843338410991024,
"formula_full": "Li1 U1 I6",
"formula_reduced": "LiUI6",
"formula_anonymous": "ABC6",
"energy": -31.64570647,
"energy_per_atom": -3.95571330875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.37170647,
"band_gap": 0.6631999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0016812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.735000Z",
"spacegroup": 5
},
{
"id": "mp-859124",
"created_at": "2022-09-04T14:40:08.627350Z",
"structure_string": "Li10 Fe2 P8 O28\n1.0\n7.012112 0.000000 0.000000\n2.973502 8.193612 0.000000\n1.699702 1.172966 8.963656\nLi Fe P O\n10 2 8 28\ndirect\n0.309016 0.179654 0.270225 Li\n0.260732 0.254523 0.579194 Li\n0.759847 0.270442 0.104365 Li\n0.048383 0.518883 0.143858 Li\n0.421689 0.486525 0.346148 Li\n0.578311 0.513475 0.653852 Li\n0.951617 0.481117 0.856142 Li\n0.240153 0.729558 0.895635 Li\n0.739268 0.745477 0.420806 Li\n0.690984 0.820346 0.729775 Li\n0.859996 0.139972 0.756802 Fe\n0.140004 0.860028 0.243198 Fe\n0.174331 0.109358 0.971543 P\n0.706678 0.099378 0.450010 P\n0.406177 0.341187 0.948968 P\n0.870626 0.376829 0.431406 P\n0.129374 0.623171 0.568594 P\n0.593823 0.658813 0.051032 P\n0.293322 0.900622 0.549990 P\n0.825669 0.890642 0.028457 P\n0.173715 0.051390 0.629673 O\n0.116831 0.114554 0.142223 O\n0.766706 0.063660 0.058870 O\n0.725397 0.066457 0.619241 O\n0.006130 0.233242 0.878840 O\n0.485393 0.180701 0.420914 O\n0.366371 0.176161 0.917419 O\n0.077702 0.376618 0.345468 O\n0.441353 0.321220 0.111200 O\n0.820204 0.233199 0.371072 O\n0.596985 0.336899 0.832753 O\n0.874420 0.329485 0.601561 O\n0.215173 0.490799 0.919929 O\n0.308231 0.464954 0.591872 O\n0.691769 0.535046 0.408128 O\n0.784827 0.509201 0.080071 O\n0.125580 0.670515 0.398439 O\n0.403015 0.663101 0.167247 O\n0.179796 0.766801 0.628928 O\n0.558647 0.678780 0.888800 O\n0.922298 0.623382 0.654532 O\n0.633629 0.823839 0.082581 O\n0.514607 0.819299 0.579086 O\n0.993870 0.766758 0.121160 O\n0.274603 0.933543 0.380759 O\n0.233294 0.936340 0.941130 O\n0.883169 0.885446 0.857777 O\n0.826285 0.948610 0.370327 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.8273301341062393,
"density_atomic": 0.0932034133157307,
"volume": 515.0025979992586,
"volume_molar": 6.461287785244228,
"formula_full": "Li10 Fe2 P8 O28",
"formula_reduced": "Li5Fe(P2O7)2",
"formula_anonymous": "AB4C5D14",
"energy": -340.96623679,
"energy_per_atom": -7.103463266458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.21823679,
"band_gap": 2.037,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9995623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.410000Z",
"spacegroup": 2
},
{
"id": "mp-7881",
"created_at": "2022-09-04T14:40:08.629062Z",
"structure_string": "Sr1 Cd2 Ge2\n1.0\n-2.289171 2.289171 5.923752\n2.289171 -2.289171 5.923752\n2.289171 2.289171 -5.923752\nSr Cd Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.608113 0.608113 0.000000 Ge\n0.391887 0.391887 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"Ge"
],
"chemical_system": "Cd-Ge-Sr",
"density": 6.121213871450927,
"density_atomic": 0.04026768602850751,
"volume": 124.16904205670645,
"volume_molar": 14.955268985996922,
"formula_full": "Sr1 Cd2 Ge2",
"formula_reduced": "Sr(CdGe)2",
"formula_anonymous": "AB2C2",
"energy": -14.3382288,
"energy_per_atom": -2.86764576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.3382288,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.94e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.204000Z",
"spacegroup": 139
},
{
"id": "mp-1213501",
"created_at": "2022-09-04T14:40:08.631792Z",
"structure_string": "Na12 C12 S12 O52\n1.0\n12.668090 0.000000 0.000000\n0.000000 8.746767 0.000000\n0.000000 6.745224 12.522533\nNa C S O\n12 12 12 52\ndirect\n0.381722 0.481085 0.709470 Na\n0.618278 0.518915 0.290530 Na\n0.881722 0.518915 0.790530 Na\n0.118278 0.481085 0.209470 Na\n0.875205 0.736020 0.482405 Na\n0.124795 0.263980 0.517595 Na\n0.375205 0.263980 0.017595 Na\n0.624795 0.736020 0.982405 Na\n0.217374 0.023342 0.779298 Na\n0.782626 0.976658 0.220702 Na\n0.717374 0.976658 0.720702 Na\n0.282626 0.023342 0.279298 Na\n0.394948 0.993238 0.533229 C\n0.605052 0.006762 0.466771 C\n0.894948 0.006762 0.966771 C\n0.105052 0.993238 0.033229 C\n0.924257 0.886122 0.071675 C\n0.075743 0.113878 0.928325 C\n0.424257 0.113878 0.428325 C\n0.575743 0.886122 0.571675 C\n0.472535 0.889621 0.607146 C\n0.527465 0.110379 0.392854 C\n0.972535 0.110379 0.892854 C\n0.027465 0.889621 0.107146 C\n0.154706 0.317338 0.853403 S\n0.845294 0.682662 0.146597 S\n0.654706 0.682662 0.646597 S\n0.345294 0.317338 0.353403 S\n0.255852 0.920344 0.560681 S\n0.744148 0.079656 0.439319 S\n0.755852 0.079656 0.939319 S\n0.244148 0.920344 0.060681 S\n0.447258 0.806909 0.751968 S\n0.552742 0.193091 0.248032 S\n0.947258 0.193091 0.748032 S\n0.052742 0.806909 0.251968 S\n0.912713 0.810731 0.620596 O\n0.087287 0.189269 0.379404 O\n0.412713 0.189269 0.879404 O\n0.587287 0.810731 0.120596 O\n0.374473 0.937922 0.749354 O\n0.625527 0.062078 0.250646 O\n0.874473 0.062078 0.750646 O\n0.125527 0.937922 0.249354 O\n0.071273 0.445490 0.803661 O\n0.928727 0.554510 0.196339 O\n0.571273 0.554510 0.696339 O\n0.428727 0.445490 0.303661 O\n0.696664 0.004225 0.883049 O\n0.303336 0.995775 0.116951 O\n0.196664 0.995775 0.616951 O\n0.803336 0.004225 0.383049 O\n0.227882 0.305565 0.776005 O\n0.772118 0.694435 0.223995 O\n0.727882 0.694435 0.723995 O\n0.272118 0.305565 0.276005 O\n0.478050 0.315843 0.603706 O\n0.521950 0.684157 0.396294 O\n0.978050 0.684157 0.896294 O\n0.021950 0.315843 0.103706 O\n0.268784 0.732515 0.619666 O\n0.731216 0.267485 0.380334 O\n0.768784 0.267485 0.880334 O\n0.231216 0.732515 0.119666 O\n0.287499 0.974418 0.952259 O\n0.712501 0.025582 0.047741 O\n0.787499 0.025582 0.547741 O\n0.212501 0.974418 0.452259 O\n0.072485 0.712510 0.900917 O\n0.927515 0.287490 0.099083 O\n0.572485 0.287490 0.599083 O\n0.427515 0.712510 0.400917 O\n0.034201 0.535902 0.513815 O\n0.965799 0.464098 0.486185 O\n0.534201 0.464098 0.986185 O\n0.465799 0.535902 0.013815 O\n0.210376 0.332562 0.938578 O\n0.789624 0.667438 0.061422 O\n0.710376 0.667438 0.561422 O\n0.289624 0.332562 0.438578 O\n0.052142 0.179955 0.707244 O\n0.947858 0.820045 0.292756 O\n0.552142 0.820045 0.792756 O\n0.447858 0.179955 0.207244 O\n0.404020 0.630976 0.803631 O\n0.595980 0.369024 0.196369 O\n0.904020 0.369024 0.696369 O\n0.095980 0.630976 0.303631 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Na",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S",
"density": 1.9587623158039718,
"density_atomic": 0.06342081072221997,
"volume": 1387.5571598325298,
"volume_molar": 9.495527873928765,
"formula_full": "Na12 C12 S12 O52",
"formula_reduced": "Na3C3S3O13",
"formula_anonymous": "A3B3C3D13",
"energy": -510.87444814,
"energy_per_atom": -5.8053914561363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.50244814,
"band_gap": 0.6585,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7321675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.662000Z",
"spacegroup": 14
},
{
"id": "mp-631533",
"created_at": "2022-09-04T14:40:08.635528Z",
"structure_string": "P1 Pb1 W1\n1.0\n0.000000 3.307149 3.307149\n3.307149 0.000000 3.307149\n3.307149 3.307149 0.000000\nP Pb W\n1 1 1\ndirect\n0.750000 0.750000 0.750000 P\n0.500000 0.500000 0.500000 Pb\n0.250000 0.250000 0.250000 W\n",
"nsites": 3,
"nelements": 3,
"elements": [
"P",
"Pb",
"W"
],
"chemical_system": "P-Pb-W",
"density": 9.686891367321822,
"density_atomic": 0.041469612093598375,
"volume": 72.34212833312485,
"volume_molar": 14.521815990002066,
"formula_full": "P1 Pb1 W1",
"formula_reduced": "PPbW",
"formula_anonymous": "ABC",
"energy": -16.43917652,
"energy_per_atom": -5.479725506666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.43917652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.35071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.260000Z",
"spacegroup": 216
},
{
"id": "mp-1234300",
"created_at": "2022-09-04T14:40:08.636587Z",
"structure_string": "Mg1 Mn2 B8 O14\n1.0\n5.150384 0.000000 0.000000\n0.000000 8.644160 -2.788230\n0.000000 0.081869 6.391248\nMg Mn B O\n1 2 8 14\ndirect\n0.250000 0.948669 0.131333 Mg\n0.750000 0.686071 0.759169 Mn\n0.250000 0.282232 0.217300 Mn\n0.750000 0.389892 0.133290 B\n0.250000 0.740516 0.604567 B\n0.984948 0.642989 0.258525 B\n0.010652 0.358315 0.768619 B\n0.489348 0.358315 0.768619 B\n0.750000 0.271212 0.425625 B\n0.250000 0.613560 0.895473 B\n0.515052 0.642989 0.258525 B\n0.250000 0.765905 0.833644 O\n0.750000 0.247742 0.200330 O\n0.750000 0.332075 0.880305 O\n0.250000 0.305348 0.848077 O\n0.517852 0.286944 0.531881 O\n0.478191 0.530277 0.810509 O\n0.982148 0.286944 0.531881 O\n0.750000 0.703038 0.183736 O\n0.519119 0.478861 0.220549 O\n0.483200 0.723625 0.501774 O\n0.980881 0.478861 0.220549 O\n0.250000 0.682136 0.151350 O\n0.021809 0.530277 0.810509 O\n0.016800 0.723625 0.501774 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"B",
"O"
],
"chemical_system": "B-Mg-Mn-O",
"density": 2.584276841483331,
"density_atomic": 0.08749862118236168,
"volume": 285.71878804690925,
"volume_molar": 6.882555037580372,
"formula_full": "Mg1 Mn2 B8 O14",
"formula_reduced": "MgMn2(B4O7)2",
"formula_anonymous": "AB2C8D14",
"energy": -204.87559746,
"energy_per_atom": -8.1950238984,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.92159746,
"band_gap": 0.407,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.066000Z",
"spacegroup": 6
},
{
"id": "mp-1218044",
"created_at": "2022-09-04T14:40:08.641203Z",
"structure_string": "Ta6 Ru4\n1.0\n3.222758 0.000000 0.000000\n0.000000 3.222758 0.000000\n0.000000 0.000000 15.913548\nTa Ru\n6 4\ndirect\n0.000000 0.000000 0.896817 Ta\n0.000000 0.000000 0.103183 Ta\n0.000000 0.000000 0.303829 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.696171 Ta\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.207955 Ru\n0.500000 0.500000 0.400569 Ru\n0.500000 0.500000 0.599431 Ru\n0.500000 0.500000 0.792045 Ru\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ta",
"Ru"
],
"chemical_system": "Ru-Ta",
"density": 14.969366450603264,
"density_atomic": 0.06050309499729922,
"volume": 165.28080093169427,
"volume_molar": 9.953442481362021,
"formula_full": "Ta6 Ru4",
"formula_reduced": "Ta3Ru2",
"formula_anonymous": "A2B3",
"energy": -111.08268455,
"energy_per_atom": -11.108268455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.08268455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.012209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.985000Z",
"spacegroup": 123
},
{
"id": "mp-1215089",
"created_at": "2022-09-04T14:40:08.649614Z",
"structure_string": "Al8 P8 H24 N4 O44\n1.0\n9.602610 0.000000 0.000000\n0.000000 9.700641 0.000000\n0.000000 0.000000 9.954659\nAl P H N O\n8 8 24 4 44\ndirect\n0.147426 0.512002 0.182498 Al\n0.352574 0.487998 0.682498 Al\n0.852574 0.012002 0.317502 Al\n0.647426 0.987998 0.817502 Al\n0.397510 0.256513 0.137260 Al\n0.102490 0.743487 0.637260 Al\n0.602490 0.756513 0.362740 Al\n0.897510 0.243487 0.862740 Al\n0.417112 0.479420 0.361624 P\n0.082888 0.520580 0.861624 P\n0.582888 0.979420 0.138376 P\n0.917112 0.020580 0.638376 P\n0.076427 0.199870 0.142971 P\n0.423573 0.800130 0.642971 P\n0.923573 0.699870 0.357029 P\n0.576427 0.300130 0.857029 P\n0.469841 0.219861 0.438173 H\n0.030159 0.780139 0.938173 H\n0.530159 0.719861 0.061827 H\n0.969841 0.280139 0.561827 H\n0.329519 0.241269 0.597462 H\n0.170481 0.758731 0.097462 H\n0.670481 0.741269 0.902538 H\n0.829519 0.258731 0.402538 H\n0.483839 0.049597 0.476486 H\n0.016161 0.950403 0.976486 H\n0.516161 0.549597 0.023514 H\n0.983839 0.450403 0.523514 H\n0.026582 0.335500 0.402213 H\n0.473418 0.664500 0.902213 H\n0.973418 0.835500 0.097787 H\n0.526582 0.164500 0.597787 H\n0.124387 0.347535 0.545405 H\n0.375613 0.652465 0.045405 H\n0.875613 0.847535 0.954595 H\n0.624387 0.152465 0.454595 H\n0.212301 0.568730 0.492596 H\n0.287699 0.431270 0.992596 H\n0.787699 0.068730 0.007404 H\n0.712301 0.931270 0.507404 H\n0.022471 0.353703 0.505430 N\n0.477529 0.646297 0.005430 N\n0.977529 0.853703 0.994570 N\n0.522471 0.146297 0.494570 N\n0.260567 0.512855 0.339317 O\n0.239433 0.487145 0.839317 O\n0.739433 0.012855 0.160683 O\n0.760567 0.987145 0.660683 O\n0.293110 0.093368 0.757406 O\n0.206890 0.906632 0.257406 O\n0.706890 0.593368 0.742594 O\n0.793110 0.406632 0.242594 O\n0.999414 0.088136 0.221224 O\n0.500586 0.911864 0.721224 O\n0.000586 0.588136 0.278776 O\n0.499414 0.411864 0.778776 O\n0.059985 0.339295 0.219811 O\n0.440015 0.660705 0.719811 O\n0.940015 0.839295 0.280189 O\n0.559985 0.160705 0.780189 O\n0.487071 0.093152 0.190821 O\n0.012929 0.906848 0.690821 O\n0.512929 0.593152 0.309179 O\n0.987071 0.406848 0.809179 O\n0.056119 0.540597 0.014347 O\n0.443881 0.459403 0.514347 O\n0.943881 0.040597 0.485653 O\n0.556119 0.959403 0.985653 O\n0.018989 0.211472 0.998871 O\n0.481011 0.788528 0.498871 O\n0.981011 0.711472 0.501129 O\n0.518989 0.288528 0.001129 O\n0.229784 0.685132 0.129506 O\n0.270216 0.314868 0.629506 O\n0.770216 0.185132 0.370494 O\n0.729784 0.814868 0.870494 O\n0.450472 0.338243 0.294347 O\n0.049528 0.661757 0.794347 O\n0.549528 0.838243 0.205653 O\n0.950472 0.161757 0.705653 O\n0.295387 0.417404 0.091382 O\n0.204613 0.582596 0.591382 O\n0.704613 0.917404 0.408618 O\n0.795387 0.082596 0.908618 O\n0.232955 0.158890 0.137091 O\n0.267045 0.841110 0.637091 O\n0.767045 0.658890 0.362909 O\n0.732955 0.341110 0.862909 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Al",
"P",
"H",
"N",
"O"
],
"chemical_system": "Al-H-N-O-P",
"density": 2.234547444050378,
"density_atomic": 0.0949000761796714,
"volume": 927.2911418257694,
"volume_molar": 6.345770206336257,
"formula_full": "Al8 P8 H24 N4 O44",
"formula_reduced": "Al2P2H6NO11",
"formula_anonymous": "AB2C2D6E11",
"energy": -572.52842065,
"energy_per_atom": -6.506004780113637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.85642065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6029164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.066000Z",
"spacegroup": 19
},
{
"id": "mp-1235925",
"created_at": "2022-09-04T14:40:08.693670Z",
"structure_string": "Li1 Bi3 Pb1 W1 Cl1 O8\n1.0\n3.986653 0.000000 0.000000\n0.000000 3.986653 0.000000\n0.000000 0.000000 14.925791\nLi Bi Pb W Cl O\n1 3 1 1 1 8\ndirect\n0.500000 0.500000 0.990165 Li\n0.500000 0.500000 0.197675 Bi\n0.000000 0.000000 0.361659 Bi\n0.000000 0.000000 0.628895 Bi\n0.500000 0.500000 0.795100 Pb\n0.000000 0.000000 0.008265 W\n0.500000 0.500000 0.480327 Cl\n0.000000 0.000000 0.144158 O\n0.500000 0.000000 0.014663 O\n0.000000 0.500000 0.014663 O\n0.000000 0.000000 0.882341 O\n0.500000 0.000000 0.698968 O\n0.000000 0.500000 0.698968 O\n0.500000 0.000000 0.287175 O\n0.000000 0.500000 0.287175 O\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"Bi",
"Pb",
"W",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-Li-O-Pb-W",
"density": 8.318532064392993,
"density_atomic": 0.0632320163296644,
"volume": 237.221598656549,
"volume_molar": 9.523879056146434,
"formula_full": "Li1 Bi3 Pb1 W1 Cl1 O8",
"formula_reduced": "LiBi3PbWClO8",
"formula_anonymous": "ABCDE3F8",
"energy": -98.10646978,
"energy_per_atom": -6.540431318666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.55846978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8718295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.485000Z",
"spacegroup": 99
},
{
"id": "mp-1197878",
"created_at": "2022-09-04T14:40:08.701098Z",
"structure_string": "Sm4 P8 H64 C24 N4 O52\n1.0\n8.979673 0.000000 0.000000\n0.000000 13.030450 0.000000\n0.000000 5.883511 13.613780\nSm P H C N O\n4 8 64 24 4 52\ndirect\n0.247595 0.910192 0.165823 Sm\n0.747595 0.089808 0.334177 Sm\n0.752405 0.089808 0.834177 Sm\n0.252405 0.910192 0.665823 Sm\n0.394211 0.170431 0.191985 P\n0.894211 0.829569 0.308015 P\n0.605789 0.829569 0.808015 P\n0.105789 0.170431 0.691985 P\n0.894272 0.378372 0.286259 P\n0.394272 0.621628 0.213741 P\n0.105728 0.621628 0.713741 P\n0.605728 0.378372 0.786259 P\n0.758367 0.448677 0.147727 H\n0.258367 0.551323 0.352273 H\n0.241633 0.551323 0.852273 H\n0.741633 0.448677 0.647727 H\n0.438802 0.885562 0.345399 H\n0.938802 0.114438 0.154601 H\n0.561198 0.114438 0.654601 H\n0.061198 0.885562 0.845399 H\n0.351198 0.771510 0.382945 H\n0.851198 0.228490 0.117055 H\n0.648802 0.228490 0.617055 H\n0.148802 0.771510 0.882945 H\n0.375336 0.730510 0.531020 H\n0.875336 0.269490 0.968980 H\n0.624664 0.269490 0.468980 H\n0.124664 0.730510 0.031020 H\n0.254371 0.640789 0.542127 H\n0.754371 0.359211 0.957873 H\n0.745629 0.359211 0.457873 H\n0.245629 0.640789 0.042127 H\n0.527023 0.493767 0.108794 H\n0.027023 0.506233 0.391206 H\n0.472977 0.506233 0.891206 H\n0.972977 0.493767 0.608794 H\n0.075969 0.220011 0.234751 H\n0.575969 0.779989 0.265249 H\n0.924031 0.779989 0.765249 H\n0.424031 0.220011 0.734751 H\n0.284174 0.175131 0.340765 H\n0.784174 0.824869 0.159235 H\n0.715826 0.824869 0.659235 H\n0.215826 0.175131 0.840765 H\n0.371209 0.305124 0.264976 H\n0.871209 0.694876 0.235024 H\n0.628791 0.694876 0.735024 H\n0.128791 0.305124 0.764976 H\n0.158127 0.425668 0.261990 H\n0.658127 0.574332 0.238010 H\n0.841873 0.574332 0.738010 H\n0.341873 0.425668 0.761990 H\n0.121774 0.295989 0.362261 H\n0.621774 0.704011 0.137739 H\n0.878226 0.704011 0.637739 H\n0.378226 0.295989 0.862261 H\n0.044526 0.388569 0.092611 H\n0.544526 0.611431 0.407389 H\n0.955474 0.611431 0.907389 H\n0.455474 0.388569 0.592611 H\n0.227854 0.431970 0.110720 H\n0.727854 0.568030 0.389280 H\n0.772146 0.568030 0.889280 H\n0.272146 0.431970 0.610720 H\n0.155676 0.225483 0.065106 H\n0.655676 0.774517 0.434894 H\n0.844324 0.774517 0.934894 H\n0.344324 0.225483 0.565106 H\n0.220450 0.358348 0.979630 H\n0.720450 0.641652 0.520370 H\n0.779550 0.641652 0.020370 H\n0.279550 0.358348 0.479630 H\n0.570827 0.383922 0.093715 H\n0.070827 0.616078 0.406285 H\n0.429173 0.616078 0.906285 H\n0.929173 0.383922 0.593715 H\n0.300614 0.236204 0.265119 C\n0.800614 0.763796 0.234881 C\n0.699386 0.763796 0.734881 C\n0.199386 0.236204 0.765119 C\n0.094195 0.347566 0.285393 C\n0.594195 0.652434 0.214607 C\n0.905805 0.652434 0.714607 C\n0.405805 0.347566 0.785393 C\n0.158032 0.360184 0.117201 C\n0.658032 0.639816 0.382799 C\n0.841968 0.639816 0.882799 C\n0.341968 0.360184 0.617201 C\n0.221062 0.300015 0.056806 C\n0.721062 0.699985 0.443194 C\n0.778938 0.699985 0.943194 C\n0.278938 0.300015 0.556806 C\n0.011455 0.947785 0.988042 C\n0.511455 0.052215 0.511958 C\n0.988545 0.052215 0.011958 C\n0.488545 0.947785 0.488042 C\n0.440909 0.034664 0.961988 C\n0.940909 0.965336 0.538012 C\n0.559091 0.965336 0.038012 C\n0.059091 0.034664 0.461988 C\n0.150179 0.285368 0.225326 N\n0.650179 0.714632 0.274674 N\n0.849821 0.714632 0.774674 N\n0.349821 0.285368 0.725326 N\n0.558188 0.163575 0.214878 O\n0.058188 0.836425 0.285122 O\n0.441812 0.836425 0.785122 O\n0.941812 0.163575 0.714878 O\n0.310338 0.066775 0.201086 O\n0.810338 0.933225 0.298914 O\n0.689662 0.933225 0.798914 O\n0.189662 0.066775 0.701086 O\n0.375998 0.267129 0.082508 O\n0.875998 0.732871 0.417492 O\n0.624002 0.732871 0.917492 O\n0.124002 0.267129 0.582508 O\n0.803473 0.272037 0.314643 O\n0.303473 0.727963 0.185357 O\n0.196527 0.727963 0.685357 O\n0.696527 0.272037 0.814643 O\n0.858707 0.460652 0.176488 O\n0.358707 0.539348 0.323512 O\n0.141293 0.539348 0.823512 O\n0.641293 0.460652 0.676488 O\n0.886028 0.436978 0.356562 O\n0.386028 0.563022 0.143438 O\n0.113972 0.563022 0.643438 O\n0.613972 0.436978 0.856562 O\n0.960709 0.953941 0.906093 O\n0.460709 0.046059 0.593907 O\n0.039291 0.046059 0.093907 O\n0.539291 0.953941 0.406093 O\n0.078210 0.865215 0.051557 O\n0.578210 0.134785 0.448443 O\n0.921790 0.134785 0.948443 O\n0.421790 0.865215 0.551557 O\n0.485732 0.086730 0.874557 O\n0.985732 0.913270 0.625443 O\n0.514268 0.913270 0.125443 O\n0.014268 0.086730 0.374557 O\n0.309841 0.034248 0.993330 O\n0.809841 0.965752 0.506670 O\n0.690159 0.965752 0.006670 O\n0.190159 0.034248 0.493330 O\n0.390883 0.832170 0.321480 O\n0.890883 0.167830 0.178520 O\n0.609117 0.167830 0.678520 O\n0.109117 0.832170 0.821480 O\n0.341370 0.678537 0.501871 O\n0.841370 0.321463 0.998129 O\n0.658630 0.321463 0.498129 O\n0.158630 0.678537 0.001871 O\n0.611596 0.453345 0.093665 O\n0.111596 0.546655 0.406335 O\n0.388404 0.546655 0.906335 O\n0.888404 0.453345 0.593665 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
"Sm",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Sm",
"density": 2.178686678094065,
"density_atomic": 0.0979322954879626,
"volume": 1592.9372350837505,
"volume_molar": 6.149289904820229,
"formula_full": "Sm4 P8 H64 C24 N4 O52",
"formula_reduced": "SmP2H16C6NO13",
"formula_anonymous": "ABC2D6E13F16",
"energy": -997.27093493,
"energy_per_atom": -6.392762403397436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -960.1029349299998,
"band_gap": 3.6671,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.763000Z",
"spacegroup": 14
}
]
}