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_theoretical&page=1708",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=1706",
"results": [
{
"id": "mp-1188258",
"created_at": "2022-09-04T14:45:56.717752Z",
"structure_string": "Tb6 Ge6 Ru4\n1.0\n2.154516 -5.458723 0.000000\n2.154516 5.458723 0.000000\n0.000000 0.000000 14.055426\nTb Ge Ru\n6 6 4\ndirect\n0.921443 0.078557 0.386511 Tb\n0.078557 0.921443 0.613489 Tb\n0.921443 0.078557 0.113489 Tb\n0.078557 0.921443 0.886511 Tb\n0.646759 0.353241 0.250000 Tb\n0.353241 0.646759 0.750000 Tb\n0.618211 0.381789 0.458471 Ge\n0.381789 0.618211 0.541529 Ge\n0.618211 0.381789 0.041529 Ge\n0.381789 0.618211 0.958471 Ge\n0.333135 0.666865 0.250000 Ge\n0.666865 0.333135 0.750000 Ge\n0.786164 0.213836 0.919353 Ru\n0.213836 0.786164 0.080647 Ru\n0.786164 0.213836 0.580647 Ru\n0.213836 0.786164 0.419353 Ru\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tb",
"Ge",
"Ru"
],
"chemical_system": "Ge-Ru-Tb",
"density": 9.009016062639715,
"density_atomic": 0.04839552366974206,
"volume": 330.60908916259024,
"volume_molar": 12.44359044670318,
"formula_full": "Tb6 Ge6 Ru4",
"formula_reduced": "Tb3Ge3Ru2",
"formula_anonymous": "A2B3C3",
"energy": -104.92399658,
"energy_per_atom": -6.55774978625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.92399658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035441,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.259000Z",
"spacegroup": 63
},
{
"id": "mp-22616",
"created_at": "2022-09-04T14:45:55.677693Z",
"structure_string": "Co4 Se4 O12\n1.0\n5.091809 0.000000 0.000000\n0.000000 6.015058 0.000000\n0.000000 0.000000 7.660772\nCo Se O\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.017258 0.977523 0.750000 Se\n0.482742 0.477523 0.750000 Se\n0.517258 0.522477 0.250000 Se\n0.982742 0.022477 0.250000 Se\n0.135772 0.814722 0.575931 O\n0.635772 0.685278 0.075931 O\n0.864228 0.185278 0.075931 O\n0.823451 0.430858 0.750000 O\n0.135772 0.814722 0.924069 O\n0.676549 0.930858 0.750000 O\n0.864228 0.185278 0.424069 O\n0.364228 0.314722 0.575931 O\n0.364228 0.314722 0.924069 O\n0.176549 0.569142 0.250000 O\n0.635772 0.685278 0.424069 O\n0.323451 0.069142 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Co",
"Se",
"O"
],
"chemical_system": "Co-O-Se",
"density": 5.262400707726104,
"density_atomic": 0.08524041096254598,
"volume": 234.63049713342954,
"volume_molar": 7.064889401631446,
"formula_full": "Co4 Se4 O12",
"formula_reduced": "CoSeO3",
"formula_anonymous": "ABC3",
"energy": -127.51943759,
"energy_per_atom": -6.3759718795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.72343759,
"band_gap": 1.852,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0008623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.370000Z",
"spacegroup": 62
},
{
"id": "mp-559772",
"created_at": "2022-09-04T14:45:55.703837Z",
"structure_string": "Cr8 Hg24 O40\n1.0\n9.638268 0.000000 0.000000\n0.000000 10.680195 0.000000\n0.000000 0.000000 11.819865\nCr Hg O\n8 24 40\ndirect\n0.947479 0.578787 0.863669 Cr\n0.448385 0.579235 0.856430 Cr\n0.551615 0.079235 0.143570 Cr\n0.448385 0.079235 0.643570 Cr\n0.052521 0.078787 0.136331 Cr\n0.551615 0.579235 0.356430 Cr\n0.947479 0.078787 0.636331 Cr\n0.052521 0.578787 0.363669 Cr\n0.264701 0.828885 0.252364 Hg\n0.735299 0.328885 0.747636 Hg\n0.425392 0.910837 0.906108 Hg\n0.735299 0.828885 0.752364 Hg\n0.245174 0.578484 0.090374 Hg\n0.068199 0.259885 0.878545 Hg\n0.754826 0.078484 0.909626 Hg\n0.338983 0.247627 0.902561 Hg\n0.155326 0.402668 0.614540 Hg\n0.425392 0.410837 0.593892 Hg\n0.844674 0.902668 0.385460 Hg\n0.661017 0.747627 0.097439 Hg\n0.754826 0.578484 0.590374 Hg\n0.574608 0.910837 0.406108 Hg\n0.264701 0.328885 0.247636 Hg\n0.245174 0.078484 0.409626 Hg\n0.931801 0.759885 0.121455 Hg\n0.931801 0.259885 0.378545 Hg\n0.068199 0.759885 0.621455 Hg\n0.338983 0.747627 0.597439 Hg\n0.155326 0.902668 0.885460 Hg\n0.574608 0.410837 0.093892 Hg\n0.844674 0.402668 0.114540 Hg\n0.661017 0.247627 0.402561 Hg\n0.998546 0.729704 0.860292 O\n0.994821 0.004925 0.018495 O\n0.163688 0.258447 0.390898 O\n0.657848 0.402579 0.596602 O\n0.501178 0.427924 0.862544 O\n0.994821 0.504925 0.481505 O\n0.498822 0.427924 0.362544 O\n0.005179 0.004925 0.518495 O\n0.342152 0.902579 0.403398 O\n0.836312 0.758447 0.609102 O\n0.001454 0.729704 0.360292 O\n0.222488 0.578237 0.366253 O\n0.998546 0.229704 0.639708 O\n0.005179 0.504925 0.981505 O\n0.501178 0.927924 0.637456 O\n0.493636 0.650451 0.238555 O\n0.777512 0.578237 0.866253 O\n0.720669 0.079741 0.147744 O\n0.498822 0.927924 0.137456 O\n0.657848 0.902579 0.903398 O\n0.494660 0.658660 0.975339 O\n0.279331 0.079741 0.647744 O\n0.342152 0.402579 0.096602 O\n0.720669 0.579741 0.352256 O\n0.505340 0.158660 0.024661 O\n0.506364 0.650451 0.738555 O\n0.994979 0.500954 0.745920 O\n0.005021 0.500954 0.245920 O\n0.994979 0.000954 0.754080 O\n0.493636 0.150451 0.261445 O\n0.005021 0.000954 0.254080 O\n0.505340 0.658660 0.475339 O\n0.001454 0.229704 0.139708 O\n0.279331 0.579741 0.852256 O\n0.222488 0.078237 0.133747 O\n0.163688 0.758447 0.109102 O\n0.777512 0.078237 0.633747 O\n0.836312 0.258447 0.890898 O\n0.494660 0.158660 0.524661 O\n0.506364 0.150451 0.761445 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cr",
"Hg",
"O"
],
"chemical_system": "Cr-Hg-O",
"density": 8.011323255773423,
"density_atomic": 0.059175481436885335,
"volume": 1216.7201390121834,
"volume_molar": 10.176749920358521,
"formula_full": "Cr8 Hg24 O40",
"formula_reduced": "CrHg3O5",
"formula_anonymous": "AB3C5",
"energy": -358.18240693,
"energy_per_atom": -4.974755651805555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.71040693,
"band_gap": 1.4475,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.751000Z",
"spacegroup": 29
},
{
"id": "mp-4519",
"created_at": "2022-09-04T14:45:57.932016Z",
"structure_string": "K1 Pr1 O2\n1.0\n6.415361 -1.839738 0.000000\n6.415361 1.839738 0.000000\n5.887778 0.000000 3.142542\nK Pr O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Pr\n0.769230 0.769230 0.769230 O\n0.230770 0.230770 0.230770 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Pr",
"O"
],
"chemical_system": "K-O-Pr",
"density": 4.745768222924879,
"density_atomic": 0.05392272439681699,
"volume": 74.18022818290903,
"volume_molar": 11.16809439315993,
"formula_full": "K1 Pr1 O2",
"formula_reduced": "KPrO2",
"formula_anonymous": "ABC2",
"energy": -27.47747855,
"energy_per_atom": -6.8693696375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.10347855,
"band_gap": 3.6626,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.067000Z",
"spacegroup": 166
},
{
"id": "mp-1196120",
"created_at": "2022-09-04T14:46:01.481888Z",
"structure_string": "Sr32 Si8 As32\n1.0\n12.862549 0.000000 0.000000\n0.000000 12.862549 0.000000\n0.000000 0.000000 12.862549\nSr Si As\n32 8 32\ndirect\n0.132838 0.644858 0.095007 Sr\n0.355142 0.904993 0.132838 Sr\n0.095007 0.867162 0.355142 Sr\n0.867162 0.355142 0.095007 Sr\n0.644858 0.095007 0.132838 Sr\n0.904993 0.132838 0.355142 Sr\n0.132838 0.355142 0.904993 Sr\n0.355142 0.095007 0.867162 Sr\n0.095007 0.132838 0.644858 Sr\n0.867162 0.644858 0.904993 Sr\n0.644858 0.904993 0.867162 Sr\n0.904993 0.867162 0.644858 Sr\n0.632838 0.595007 0.144858 Sr\n0.855142 0.632838 0.404993 Sr\n0.595007 0.855142 0.367162 Sr\n0.367162 0.595007 0.855142 Sr\n0.144858 0.632838 0.595007 Sr\n0.404993 0.855142 0.632838 Sr\n0.632838 0.404993 0.855142 Sr\n0.855142 0.367162 0.595007 Sr\n0.595007 0.144858 0.632838 Sr\n0.367162 0.404993 0.144858 Sr\n0.144858 0.367162 0.404993 Sr\n0.404993 0.144858 0.367162 Sr\n0.854627 0.145373 0.854627 Sr\n0.145373 0.854627 0.854627 Sr\n0.854627 0.854627 0.145373 Sr\n0.145373 0.145373 0.145373 Sr\n0.354627 0.354627 0.645373 Sr\n0.645373 0.354627 0.354627 Sr\n0.354627 0.645373 0.354627 Sr\n0.645373 0.645373 0.645373 Sr\n0.000000 0.500000 0.250000 Si\n0.500000 0.750000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.500000 0.250000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.500000 0.750000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.106340 0.615760 0.351032 As\n0.384240 0.648968 0.106340 As\n0.351032 0.893660 0.384240 As\n0.893660 0.384240 0.351032 As\n0.615760 0.351032 0.106340 As\n0.648968 0.106340 0.384240 As\n0.106340 0.384240 0.648968 As\n0.384240 0.351032 0.893660 As\n0.351032 0.106340 0.615760 As\n0.893660 0.615760 0.648968 As\n0.615760 0.648968 0.893660 As\n0.648968 0.893660 0.615760 As\n0.606340 0.851032 0.115760 As\n0.884240 0.606340 0.148968 As\n0.851032 0.884240 0.393660 As\n0.393660 0.851032 0.884240 As\n0.115760 0.606340 0.851032 As\n0.148968 0.884240 0.606340 As\n0.606340 0.148968 0.884240 As\n0.884240 0.393660 0.851032 As\n0.851032 0.115760 0.606340 As\n0.393660 0.148968 0.115760 As\n0.115760 0.393660 0.148968 As\n0.148968 0.115760 0.393660 As\n0.107430 0.892570 0.107430 As\n0.892570 0.107430 0.107430 As\n0.107430 0.107430 0.892570 As\n0.892570 0.892570 0.892570 As\n0.607430 0.607430 0.392570 As\n0.392570 0.607430 0.607430 As\n0.607430 0.392570 0.607430 As\n0.392570 0.392570 0.392570 As\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Sr",
"Si",
"As"
],
"chemical_system": "As-Si-Sr",
"density": 4.233981702245016,
"density_atomic": 0.03383384612043962,
"volume": 2128.0465644874926,
"volume_molar": 17.79916104885847,
"formula_full": "Sr32 Si8 As32",
"formula_reduced": "Sr4SiAs4",
"formula_anonymous": "AB4C4",
"energy": -319.92599468,
"energy_per_atom": -4.443416592777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.92599468,
"band_gap": 1.1494999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.108315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.138000Z",
"spacegroup": 218
},
{
"id": "mp-695966",
"created_at": "2022-09-04T14:46:01.499074Z",
"structure_string": "Cu2 P6 H24 N2 O26\n1.0\n-7.940678 0.000000 0.000000\n2.336079 9.227100 0.000000\n-0.312691 -3.857205 -8.866934\nCu P H N O\n2 6 24 2 26\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.972612 0.445607 0.766987 P\n0.027388 0.554393 0.233013 P\n0.164553 0.850086 0.199688 P\n0.835447 0.149914 0.800312 P\n0.264123 0.748289 0.882971 P\n0.735877 0.251711 0.117029 P\n0.682300 0.817701 0.895037 H\n0.317700 0.182299 0.104963 H\n0.807315 0.714924 0.903155 H\n0.192685 0.285076 0.096845 H\n0.095124 0.385317 0.545355 H\n0.904876 0.614683 0.454645 H\n0.746588 0.482904 0.590180 H\n0.253412 0.517096 0.409820 H\n0.412739 0.425986 0.690230 H\n0.587261 0.574014 0.309770 H\n0.454399 0.120353 0.382660 H\n0.545601 0.879647 0.617340 H\n0.651789 0.624473 0.117217 H\n0.348211 0.375527 0.882783 H\n0.701479 0.582332 0.054130 H\n0.298521 0.417668 0.945870 H\n0.748316 0.072777 0.466541 H\n0.251684 0.927223 0.533459 H\n0.637469 0.950100 0.294144 H\n0.362531 0.049900 0.705856 H\n0.518772 0.158811 0.341794 H\n0.481228 0.841189 0.658206 H\n0.836513 0.065508 0.298045 H\n0.163487 0.934492 0.701955 H\n0.758556 0.999356 0.352500 N\n0.241444 0.000644 0.647500 N\n0.822802 0.516830 0.813248 O\n0.177198 0.483170 0.186752 O\n0.979523 0.361963 0.592062 O\n0.020477 0.638037 0.407938 O\n0.977832 0.319264 0.837278 O\n0.022168 0.680736 0.162722 O\n0.158796 0.562414 0.830063 O\n0.841204 0.437586 0.169937 O\n0.265086 0.897924 0.344440 O\n0.734914 0.102076 0.655560 O\n0.069056 0.960822 0.177081 O\n0.930944 0.039178 0.822919 O\n0.291109 0.803079 0.063671 O\n0.708891 0.196921 0.936329 O\n0.438718 0.747652 0.822422 O\n0.561282 0.252348 0.177578 O\n0.148354 0.837008 0.848044 O\n0.851646 0.162992 0.151956 O\n0.783437 0.820970 0.954510 O\n0.216563 0.179030 0.045490 O\n0.735180 0.543749 0.530571 O\n0.264820 0.456251 0.469429 O\n0.471426 0.372250 0.601170 O\n0.528574 0.627750 0.398830 O\n0.833429 0.885821 0.357736 O\n0.166571 0.114179 0.642264 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Cu",
"P",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O-P",
"density": 1.9965132497158713,
"density_atomic": 0.09235384084062966,
"volume": 649.6751997953064,
"volume_molar": 6.520725835747431,
"formula_full": "Cu2 P6 H24 N2 O26",
"formula_reduced": "CuP3H12NO13",
"formula_anonymous": "ABC3D12E13",
"energy": -346.31475111000003,
"energy_per_atom": -5.771912518500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.73075111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.462000Z",
"spacegroup": 2
},
{
"id": "mp-1086653",
"created_at": "2022-09-04T14:45:56.013409Z",
"structure_string": "Yb2 B4 C4\n1.0\n3.782171 0.000000 0.000000\n0.000000 3.782171 0.000000\n0.000000 0.000000 7.403140\nYb B C\n2 4 4\ndirect\n0.000000 0.000000 0.750000 Yb\n0.000000 0.000000 0.250000 Yb\n0.219006 0.500000 0.000000 B\n0.780994 0.500000 0.000000 B\n0.500000 0.219006 0.500000 B\n0.500000 0.780994 0.500000 B\n0.500000 0.184370 0.000000 C\n0.500000 0.815630 0.000000 C\n0.815630 0.500000 0.500000 C\n0.184370 0.500000 0.500000 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Yb",
"B",
"C"
],
"chemical_system": "B-C-Yb",
"density": 6.857986527595949,
"density_atomic": 0.09442820125724848,
"volume": 105.90056642884937,
"volume_molar": 6.377481175982615,
"formula_full": "Yb2 B4 C4",
"formula_reduced": "Yb(BC)2",
"formula_anonymous": "AB2C2",
"energy": -69.43740643,
"energy_per_atom": -6.943740643,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.43740643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007711,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.190000Z",
"spacegroup": 131
},
{
"id": "mp-1087488",
"created_at": "2022-09-04T14:46:01.580385Z",
"structure_string": "In2 Mo2 S4\n1.0\n1.601966 -2.774686 0.000000\n1.601966 2.774686 0.000000\n0.000000 0.000000 18.457437\nIn Mo S\n2 2 4\ndirect\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.250000 Mo\n0.000000 0.000000 0.750000 Mo\n0.333333 0.666667 0.335263 S\n0.666667 0.333333 0.664737 S\n0.666667 0.333333 0.835263 S\n0.333333 0.666667 0.164737 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"In",
"Mo",
"S"
],
"chemical_system": "In-Mo-S",
"density": 5.563733853515824,
"density_atomic": 0.048755258037642,
"volume": 164.08486637120282,
"volume_molar": 12.351777023414673,
"formula_full": "In2 Mo2 S4",
"formula_reduced": "InMoS2",
"formula_anonymous": "ABC2",
"energy": -50.22317531,
"energy_per_atom": -6.27789691375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.21117531,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0168082,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.807000Z",
"spacegroup": 194
},
{
"id": "mp-7917",
"created_at": "2022-09-04T14:46:06.103578Z",
"structure_string": "Hf2 Ge2 Se2\n1.0\n3.725629 0.000000 0.000000\n0.000000 3.725629 0.000000\n0.000000 0.000000 8.247947\nHf Ge Se\n2 2 2\ndirect\n0.000000 0.500000 0.738750 Hf\n0.500000 0.000000 0.261250 Hf\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.000000 0.620079 Se\n0.000000 0.500000 0.379921 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Hf",
"Ge",
"Se"
],
"chemical_system": "Ge-Hf-Se",
"density": 9.575608648890658,
"density_atomic": 0.05240903677744341,
"volume": 114.48407314714035,
"volume_molar": 11.490653387836923,
"formula_full": "Hf2 Ge2 Se2",
"formula_reduced": "HfGeSe",
"formula_anonymous": "ABC",
"energy": -42.69712379,
"energy_per_atom": -7.116187298333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.75312379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.994000Z",
"spacegroup": 129
},
{
"id": "mp-13118",
"created_at": "2022-09-04T14:45:56.189935Z",
"structure_string": "Ce1 Zn3 Pd2\n1.0\n2.666400 -4.618341 0.000000\n2.666400 4.618341 0.000000\n0.000000 0.000000 4.391195\nCe Zn Pd\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"Pd"
],
"chemical_system": "Ce-Pd-Zn",
"density": 8.432224616202992,
"density_atomic": 0.05547882244307622,
"volume": 108.14937548748932,
"volume_molar": 10.854846038195904,
"formula_full": "Ce1 Zn3 Pd2",
"formula_reduced": "CeZn3Pd2",
"formula_anonymous": "AB2C3",
"energy": -23.50734268,
"energy_per_atom": -3.9178904466666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.50734268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5382073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.089000Z",
"spacegroup": 191
},
{
"id": "mp-707888",
"created_at": "2022-09-04T14:46:01.440051Z",
"structure_string": "Rb4 As28 H96 C32 N12\n1.0\n9.501165 0.000000 0.000000\n0.000000 13.487676 0.000000\n0.000000 3.677388 19.165368\nRb As H C N\n4 28 96 32 12\ndirect\n0.269935 0.931532 0.495112 Rb\n0.769935 0.068468 0.004888 Rb\n0.730065 0.068468 0.504888 Rb\n0.230065 0.931532 0.995112 Rb\n0.110516 0.182568 0.520392 As\n0.610516 0.817432 0.979608 As\n0.889484 0.817432 0.479608 As\n0.389484 0.182568 0.020392 As\n0.073353 0.335551 0.422996 As\n0.573353 0.664449 0.077004 As\n0.926647 0.664449 0.577004 As\n0.426647 0.335551 0.922996 As\n0.078118 0.160458 0.392617 As\n0.578118 0.839542 0.107383 As\n0.921882 0.839542 0.607383 As\n0.421882 0.160458 0.892617 As\n0.441433 0.243527 0.421822 As\n0.941433 0.756473 0.078178 As\n0.558567 0.756473 0.578178 As\n0.058567 0.243527 0.921822 As\n0.313569 0.141724 0.350910 As\n0.813569 0.858276 0.149090 As\n0.686431 0.858276 0.649090 As\n0.186431 0.141724 0.850910 As\n0.304266 0.401245 0.392867 As\n0.804266 0.598755 0.107133 As\n0.695734 0.598755 0.607133 As\n0.195734 0.401245 0.892867 As\n0.358903 0.172763 0.540161 As\n0.858903 0.827237 0.959839 As\n0.641097 0.827237 0.459839 As\n0.141097 0.172763 0.040161 As\n0.120286 0.824540 0.847070 H\n0.620286 0.175460 0.652930 H\n0.879714 0.175460 0.152930 H\n0.379714 0.824540 0.347070 H\n0.111870 0.955649 0.804934 H\n0.611870 0.044351 0.695066 H\n0.888130 0.044351 0.195066 H\n0.388130 0.955649 0.304934 H\n0.039193 0.858997 0.761864 H\n0.539193 0.141003 0.738136 H\n0.960807 0.141003 0.238136 H\n0.460807 0.858997 0.261864 H\n0.267947 0.707912 0.786009 H\n0.767947 0.292088 0.713991 H\n0.732053 0.292088 0.213991 H\n0.232053 0.707912 0.286009 H\n0.182429 0.760326 0.703878 H\n0.682429 0.239674 0.796122 H\n0.817571 0.239674 0.296122 H\n0.317571 0.760326 0.203878 H\n0.371412 0.764495 0.710464 H\n0.871412 0.235505 0.789536 H\n0.628588 0.235505 0.289536 H\n0.128588 0.764495 0.210464 H\n0.375380 0.816703 0.855987 H\n0.875380 0.183297 0.644013 H\n0.624620 0.183297 0.144013 H\n0.124620 0.816703 0.355987 H\n0.481382 0.866376 0.780392 H\n0.981382 0.133624 0.719608 H\n0.518618 0.133624 0.219608 H\n0.018618 0.866376 0.280392 H\n0.382950 0.951613 0.823747 H\n0.882950 0.048387 0.676253 H\n0.617050 0.048387 0.176253 H\n0.117050 0.951613 0.323747 H\n0.378016 0.946195 0.673591 H\n0.878016 0.053805 0.826409 H\n0.621984 0.053805 0.326409 H\n0.121984 0.946195 0.173591 H\n0.189793 0.940302 0.660564 H\n0.689793 0.059698 0.839436 H\n0.810207 0.059698 0.339436 H\n0.310207 0.940302 0.160564 H\n0.261179 0.024065 0.713898 H\n0.761179 0.975935 0.786102 H\n0.738821 0.975935 0.286102 H\n0.238821 0.024065 0.213898 H\n0.356706 0.578396 0.663689 H\n0.856706 0.421604 0.836311 H\n0.643294 0.421604 0.336311 H\n0.143294 0.578396 0.163689 H\n0.173663 0.563403 0.687182 H\n0.673663 0.436597 0.812818 H\n0.826337 0.436597 0.312818 H\n0.326337 0.563403 0.187182 H\n0.304679 0.503825 0.747700 H\n0.804679 0.496175 0.752300 H\n0.695321 0.496175 0.252300 H\n0.195321 0.503825 0.247700 H\n0.192926 0.492390 0.556810 H\n0.692926 0.507610 0.943190 H\n0.807074 0.507610 0.443190 H\n0.307074 0.492390 0.056810 H\n0.376370 0.516393 0.569990 H\n0.876370 0.483607 0.930010 H\n0.623630 0.483607 0.430010 H\n0.123630 0.516393 0.069990 H\n0.319313 0.391387 0.562037 H\n0.819313 0.608613 0.937963 H\n0.680687 0.608613 0.437963 H\n0.180687 0.391387 0.062037 H\n0.048625 0.439356 0.673835 H\n0.548625 0.560644 0.826165 H\n0.951375 0.560644 0.326165 H\n0.451375 0.439356 0.173835 H\n0.109907 0.335807 0.635388 H\n0.609907 0.664193 0.864612 H\n0.890093 0.664193 0.364612 H\n0.390093 0.335807 0.135388 H\n0.135535 0.332715 0.727940 H\n0.635535 0.667285 0.772060 H\n0.864465 0.667285 0.272060 H\n0.364465 0.332715 0.227940 H\n0.487087 0.398030 0.677684 H\n0.987087 0.601970 0.822316 H\n0.512913 0.601970 0.322316 H\n0.012913 0.398030 0.177684 H\n0.368257 0.345295 0.748796 H\n0.868257 0.654705 0.751204 H\n0.631743 0.654705 0.251204 H\n0.131743 0.345295 0.248796 H\n0.374674 0.292310 0.670047 H\n0.874674 0.707690 0.829953 H\n0.625326 0.707690 0.329953 H\n0.125326 0.292310 0.170047 H\n0.122992 0.877421 0.796681 C\n0.622992 0.122579 0.703319 C\n0.877008 0.122579 0.203319 C\n0.377008 0.877421 0.296681 C\n0.271521 0.767218 0.738995 C\n0.771521 0.232782 0.761005 C\n0.728479 0.232782 0.261005 C\n0.228479 0.767218 0.238995 C\n0.384054 0.876616 0.809309 C\n0.884054 0.123384 0.690691 C\n0.615946 0.123384 0.190691 C\n0.115946 0.876616 0.309309 C\n0.273815 0.950936 0.697471 C\n0.773815 0.049064 0.802529 C\n0.726185 0.049064 0.302529 C\n0.226185 0.950936 0.197471 C\n0.277450 0.526822 0.692058 C\n0.777450 0.473178 0.807942 C\n0.722550 0.473178 0.307942 C\n0.222550 0.526822 0.192058 C\n0.291242 0.460335 0.581398 C\n0.791242 0.539665 0.918602 C\n0.708758 0.539665 0.418602 C\n0.208758 0.460335 0.081398 C\n0.130128 0.381142 0.675681 C\n0.630128 0.618858 0.824319 C\n0.869872 0.618858 0.324319 C\n0.369872 0.381142 0.175681 C\n0.384656 0.361519 0.691831 C\n0.884656 0.638481 0.808169 C\n0.615344 0.638481 0.308169 C\n0.115344 0.361519 0.191831 C\n0.262276 0.868130 0.760995 N\n0.762276 0.131870 0.739005 N\n0.737724 0.131870 0.239005 N\n0.237724 0.868130 0.260995 N\n0.270599 0.433373 0.659939 N\n0.770599 0.566627 0.840061 N\n0.729401 0.566627 0.340061 N\n0.229401 0.433373 0.159939 N\n0.268880 0.668774 0.430627 N\n0.768880 0.331226 0.069373 N\n0.731120 0.331226 0.569373 N\n0.231120 0.668774 0.930627 N\n",
"nsites": 172,
"nelements": 5,
"elements": [
"Rb",
"As",
"H",
"C",
"N"
],
"chemical_system": "As-C-H-N-Rb",
"density": 2.0884126763858037,
"density_atomic": 0.07003212414889665,
"volume": 2456.0157512045116,
"volume_molar": 8.599111954959715,
"formula_full": "Rb4 As28 H96 C32 N12",
"formula_reduced": "RbAs7H24C8N3",
"formula_anonymous": "AB3C7D8E24",
"energy": -855.48980693,
"energy_per_atom": -4.9737779472674415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -851.1578069300001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.4421721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.690000Z",
"spacegroup": 14
},
{
"id": "mp-30707",
"created_at": "2022-09-04T14:46:06.083536Z",
"structure_string": "Zn36 Ga5 Ni8\n1.0\n8.870711 0.000000 0.000000\n0.000000 8.870711 0.000000\n0.000000 0.000000 8.870711\nZn Ga Ni\n36 5 8\ndirect\n0.312026 0.000000 0.000000 Zn\n0.687974 0.000000 0.000000 Zn\n0.000000 0.000000 0.312026 Zn\n0.000000 0.000000 0.687974 Zn\n0.000000 0.687974 0.000000 Zn\n0.000000 0.312026 0.000000 Zn\n0.861570 0.500000 0.500000 Zn\n0.138430 0.500000 0.500000 Zn\n0.500000 0.500000 0.861570 Zn\n0.500000 0.500000 0.138430 Zn\n0.500000 0.138430 0.500000 Zn\n0.500000 0.861570 0.500000 Zn\n0.294046 0.294046 0.054701 Zn\n0.705954 0.054701 0.705954 Zn\n0.705954 0.945299 0.294046 Zn\n0.945299 0.705954 0.294046 Zn\n0.054701 0.705954 0.705954 Zn\n0.294046 0.705954 0.945299 Zn\n0.705954 0.294046 0.945299 Zn\n0.054701 0.294046 0.294046 Zn\n0.294046 0.054701 0.294046 Zn\n0.945299 0.294046 0.705954 Zn\n0.294046 0.945299 0.705954 Zn\n0.705954 0.705954 0.054701 Zn\n0.820500 0.820500 0.539110 Zn\n0.179500 0.539110 0.179500 Zn\n0.179500 0.460890 0.820500 Zn\n0.460890 0.179500 0.820500 Zn\n0.539110 0.179500 0.179500 Zn\n0.820500 0.179500 0.460890 Zn\n0.179500 0.820500 0.460890 Zn\n0.539110 0.820500 0.820500 Zn\n0.820500 0.539110 0.820500 Zn\n0.460890 0.820500 0.179500 Zn\n0.820500 0.460890 0.179500 Zn\n0.179500 0.179500 0.539110 Zn\n0.000000 0.000000 0.000000 Ga\n0.615391 0.615391 0.615391 Ga\n0.384609 0.615391 0.384609 Ga\n0.384609 0.384609 0.615391 Ga\n0.615391 0.384609 0.384609 Ga\n0.335480 0.335480 0.335480 Ni\n0.664520 0.335480 0.664520 Ni\n0.664520 0.664520 0.335480 Ni\n0.335480 0.664520 0.664520 Ni\n0.824708 0.824708 0.824708 Ni\n0.175292 0.824708 0.175292 Ni\n0.175292 0.175292 0.824708 Ni\n0.824708 0.175292 0.175292 Ni\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Zn",
"density": 7.5479376089157535,
"density_atomic": 0.07019736145817451,
"volume": 698.0319342799733,
"volume_molar": 8.578870537161363,
"formula_full": "Zn36 Ga5 Ni8",
"formula_reduced": "Zn36Ga5Ni8",
"formula_anonymous": "A5B8C36",
"energy": -114.38334962,
"energy_per_atom": -2.334354073877551,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.38334962,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0078959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.414000Z",
"spacegroup": 215
}
]
}