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=74",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=72",
"results": [
{
"id": "mp-1173419",
"created_at": "2022-09-04T14:41:45.497282Z",
"structure_string": "Pr4 V4 Sb12\n1.0\n9.402050 0.000000 0.000000\n0.000000 8.991986 0.000000\n0.000000 0.000000 7.689995\nPr V Sb\n4 4 12\ndirect\n0.250000 0.253369 0.193212 Pr\n0.250000 0.753369 0.806788 Pr\n0.750000 0.746631 0.806788 Pr\n0.750000 0.246631 0.193212 Pr\n0.000000 0.750000 0.180357 V\n0.000000 0.250000 0.819643 V\n0.500000 0.250000 0.819643 V\n0.500000 0.750000 0.180357 V\n0.500000 0.750000 0.528150 Sb\n0.750000 0.455996 0.555471 Sb\n0.750000 0.602437 0.179767 Sb\n0.000000 0.750000 0.528150 Sb\n0.000000 0.250000 0.471850 Sb\n0.250000 0.397563 0.820233 Sb\n0.250000 0.544004 0.444529 Sb\n0.250000 0.897563 0.179767 Sb\n0.250000 0.044004 0.555471 Sb\n0.500000 0.250000 0.471850 Sb\n0.750000 0.955996 0.444529 Sb\n0.750000 0.102437 0.820233 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"V",
"Sb"
],
"chemical_system": "Pr-Sb-V",
"density": 5.6919455250751865,
"density_atomic": 0.03076279275828641,
"volume": 650.1360314437871,
"volume_molar": 19.57605347251136,
"formula_full": "Pr4 V4 Sb12",
"formula_reduced": "PrVSb3",
"formula_anonymous": "ABC3",
"energy": -104.13385835,
"energy_per_atom": -5.2066929175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.82985835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8525585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.538000Z",
"spacegroup": 57
},
{
"id": "mp-1246300",
"created_at": "2022-09-04T14:41:45.500501Z",
"structure_string": "Bi16 Se12 N8\n1.0\n7.180737 0.000000 0.000000\n0.000000 11.152475 0.000000\n0.000000 0.000000 11.089908\nBi Se N\n16 12 8\ndirect\n0.590067 0.250000 0.816198 Bi\n0.090067 0.250000 0.683802 Bi\n0.409933 0.750000 0.183802 Bi\n0.909933 0.750000 0.316198 Bi\n0.739253 0.250000 0.464508 Bi\n0.239253 0.250000 0.035492 Bi\n0.260747 0.750000 0.535492 Bi\n0.760747 0.750000 0.964508 Bi\n0.677529 0.444188 0.098124 Bi\n0.177529 0.055812 0.401876 Bi\n0.322471 0.944188 0.901876 Bi\n0.822471 0.555812 0.598124 Bi\n0.322471 0.555812 0.901876 Bi\n0.822471 0.944188 0.598124 Bi\n0.677529 0.055812 0.098124 Bi\n0.177529 0.444188 0.401876 Bi\n0.952830 0.250000 0.264482 Se\n0.452830 0.250000 0.235518 Se\n0.047170 0.750000 0.735518 Se\n0.547170 0.750000 0.764482 Se\n0.607040 0.564986 0.361427 Se\n0.107040 0.935014 0.138573 Se\n0.392960 0.064986 0.638573 Se\n0.892960 0.435014 0.861427 Se\n0.392960 0.435014 0.638573 Se\n0.892960 0.064986 0.861427 Se\n0.607040 0.935014 0.361427 Se\n0.107040 0.564986 0.138573 Se\n0.550305 0.621821 0.043920 N\n0.050305 0.878179 0.456080 N\n0.449695 0.121821 0.956080 N\n0.949695 0.378179 0.543920 N\n0.449695 0.378179 0.956080 N\n0.949695 0.121821 0.543920 N\n0.550305 0.878179 0.043920 N\n0.050305 0.621821 0.456080 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Bi",
"Se",
"N"
],
"chemical_system": "Bi-N-Se",
"density": 8.23294483040248,
"density_atomic": 0.040535382775142646,
"volume": 888.1129900684233,
"volume_molar": 14.856503991601464,
"formula_full": "Bi16 Se12 N8",
"formula_reduced": "Bi4Se3N2",
"formula_anonymous": "A2B3C4",
"energy": -176.78469805,
"energy_per_atom": -4.910686056944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.23269805,
"band_gap": 0.5645999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.206000Z",
"spacegroup": 62
},
{
"id": "mp-1265975",
"created_at": "2022-09-04T14:41:35.939838Z",
"structure_string": "V4 Si8 O24\n1.0\n-0.030254 -0.032982 -5.367110\n9.085153 -0.070679 2.106540\n0.081402 -8.735907 -0.054282\nV Si O\n4 8 24\ndirect\n0.002867 0.749017 0.648047 V\n0.988829 0.250030 0.351231 V\n0.501890 0.248954 0.147988 V\n0.489962 0.750101 0.851252 V\n0.295528 0.049685 0.837191 Si\n0.795626 0.549681 0.337498 Si\n0.196010 0.449327 0.661796 Si\n0.695923 0.949294 0.162157 Si\n0.697147 0.452335 0.831285 Si\n0.197159 0.952465 0.331555 Si\n0.794240 0.046593 0.667762 Si\n0.294500 0.546692 0.167973 Si\n0.928333 0.389571 0.758078 O\n0.428207 0.889498 0.258393 O\n0.563026 0.109530 0.740738 O\n0.063220 0.609430 0.241118 O\n0.428012 0.394392 0.745111 O\n0.927801 0.894368 0.245634 O\n0.063383 0.104556 0.753963 O\n0.563547 0.604616 0.254277 O\n0.322659 0.110432 0.009469 O\n0.822826 0.610409 0.509762 O\n0.168866 0.388489 0.489574 O\n0.669183 0.888541 0.989864 O\n0.657031 0.387045 0.008756 O\n0.157564 0.887438 0.509175 O\n0.834211 0.111651 0.490185 O\n0.334937 0.612009 0.990526 O\n0.274864 0.135610 0.319984 O\n0.775264 0.635550 0.819962 O\n0.216466 0.363491 0.179232 O\n0.716628 0.863430 0.679196 O\n0.730818 0.365760 0.321003 O\n0.231456 0.865772 0.820874 O\n0.760288 0.133222 0.178434 O\n0.260910 0.633259 0.678228 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"Si",
"O"
],
"chemical_system": "O-Si-V",
"density": 3.171606672514011,
"density_atomic": 0.08463378828525776,
"volume": 425.36203009916295,
"volume_molar": 7.11552783115699,
"formula_full": "V4 Si8 O24",
"formula_reduced": "V(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -304.23075199,
"energy_per_atom": -8.450854221944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.94275199,
"band_gap": 1.5244,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0015856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.103000Z",
"spacegroup": 2
},
{
"id": "mp-1046056",
"created_at": "2022-09-04T14:41:35.759810Z",
"structure_string": "Ba2 Tl1 Bi2 O7\n1.0\n3.938866 0.000000 0.000000\n0.000000 3.938866 0.000000\n0.000000 0.000000 15.655560\nBa Tl Bi O\n2 1 2 7\ndirect\n0.500000 0.500000 0.678852 Ba\n0.500000 0.500000 0.321148 Ba\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.867690 Bi\n0.000000 0.000000 0.132310 Bi\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.806214 O\n0.500000 0.000000 0.806214 O\n0.000000 0.500000 0.193786 O\n0.500000 0.000000 0.193786 O\n0.000000 0.000000 0.629771 O\n0.000000 0.000000 0.370229 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Tl",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O-Tl",
"density": 6.898054453674889,
"density_atomic": 0.04940492294892658,
"volume": 242.8907745166461,
"volume_molar": 12.189353612038866,
"formula_full": "Ba2 Tl1 Bi2 O7",
"formula_reduced": "Ba2TlBi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -70.94885336,
"energy_per_atom": -5.912404446666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.13985336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7327899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.599000Z",
"spacegroup": 123
},
{
"id": "mp-1333835",
"created_at": "2022-09-04T14:41:45.507649Z",
"structure_string": "Mg6 Bi12 O24\n1.0\n3.466349 5.821879 0.000000\n-3.466349 5.821879 0.000000\n0.000000 0.380607 16.400450\nMg Bi O\n6 12 24\ndirect\n0.337073 0.337073 0.039828 Mg\n0.664357 0.664357 0.338709 Mg\n0.831726 0.831726 0.180595 Mg\n0.336412 0.336412 0.663089 Mg\n0.499363 0.499363 0.500532 Mg\n0.163019 0.163019 0.820218 Mg\n0.839002 0.344730 0.168926 Bi\n0.006072 0.006072 0.378077 Bi\n0.994828 0.994828 0.002915 Bi\n0.344730 0.839002 0.168926 Bi\n0.500624 0.000205 0.501554 Bi\n0.666480 0.666480 0.716164 Bi\n0.000205 0.500624 0.501554 Bi\n0.158858 0.653803 0.832096 Bi\n0.334250 0.334250 0.287852 Bi\n0.653803 0.158858 0.832096 Bi\n0.994920 0.994920 0.618313 Bi\n0.640627 0.640627 0.962779 Bi\n0.668574 0.169193 0.084878 O\n0.984403 0.984403 0.243469 O\n0.169193 0.668574 0.084878 O\n0.168196 0.168196 0.076144 O\n0.376988 0.790215 0.421946 O\n0.523727 0.523727 0.256917 O\n0.657809 0.657809 0.582113 O\n0.535708 0.956031 0.255938 O\n0.790215 0.376988 0.421946 O\n0.691609 0.691609 0.103202 O\n0.821378 0.821378 0.411985 O\n0.956031 0.535708 0.255938 O\n0.049662 0.462318 0.745079 O\n0.182555 0.182555 0.588159 O\n0.211020 0.617785 0.580421 O\n0.462318 0.049662 0.745079 O\n0.339573 0.339573 0.913581 O\n0.341178 0.341178 0.422445 O\n0.475797 0.475797 0.748192 O\n0.617785 0.211020 0.580421 O\n0.815160 0.815160 0.919332 O\n0.869279 0.315762 0.897045 O\n0.012603 0.012603 0.749664 O\n0.315762 0.869279 0.897045 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 7.620012045164268,
"density_atomic": 0.0634494802533879,
"volume": 661.9439565504936,
"volume_molar": 9.49123733709142,
"formula_full": "Mg6 Bi12 O24",
"formula_reduced": "Mg(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -255.48822272,
"energy_per_atom": -6.083052921904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.00022272,
"band_gap": 1.3877999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.650000Z",
"spacegroup": 8
},
{
"id": "mp-1226473",
"created_at": "2022-09-04T14:41:36.630555Z",
"structure_string": "Ce1 Y1 Fe4\n1.0\n0.000000 3.649836 3.649836\n3.649836 0.000000 3.649836\n3.649836 3.649836 0.000000\nCe Y Fe\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Y\n0.624414 0.624414 0.126758 Fe\n0.624414 0.126758 0.624414 Fe\n0.126758 0.624414 0.624414 Fe\n0.624414 0.624414 0.624414 Fe\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Y",
"Fe"
],
"chemical_system": "Ce-Fe-Y",
"density": 7.725443532212078,
"density_atomic": 0.06170227871591197,
"volume": 97.24114124901358,
"volume_molar": 9.759997337743368,
"formula_full": "Ce1 Y1 Fe4",
"formula_reduced": "CeYFe4",
"formula_anonymous": "ABC4",
"energy": -46.33247824,
"energy_per_atom": -7.722079706666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.33247824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8437731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.298000Z",
"spacegroup": 216
},
{
"id": "mp-1206306",
"created_at": "2022-09-04T14:41:49.209780Z",
"structure_string": "La1 Zn2 As1 O2\n1.0\n3.666697 0.000000 0.000000\n0.000000 3.666697 0.000000\n0.000000 0.000000 12.358361\nLa Zn As O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.500000 0.500000 0.183218 Zn\n0.500000 0.500000 0.816782 Zn\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.672780 O\n0.500000 0.500000 0.327220 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"La",
"Zn",
"As",
"O"
],
"chemical_system": "As-La-O-Zn",
"density": 3.7641686845121414,
"density_atomic": 0.0361110674712691,
"volume": 166.15404694900687,
"volume_molar": 16.676717642842796,
"formula_full": "La1 Zn2 As1 O2",
"formula_reduced": "LaZn2AsO2",
"formula_anonymous": "ABC2D2",
"energy": -27.13596604,
"energy_per_atom": -4.522661006666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.76196604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2030433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.674000Z",
"spacegroup": 123
},
{
"id": "mp-780313",
"created_at": "2022-09-04T14:41:45.537752Z",
"structure_string": "Li2 V2 P6 H28 O32\n1.0\n7.549741 0.000000 0.000000\n2.925091 8.582204 0.000000\n1.886897 2.926034 10.353100\nLi V P H O\n2 2 6 28 32\ndirect\n0.008803 0.488246 0.492798 Li\n0.593197 0.360618 0.389994 Li\n0.000549 0.999069 0.999765 V\n0.415568 0.628628 0.596113 V\n0.151588 0.135076 0.200377 P\n0.044423 0.532945 0.788305 P\n0.293788 0.228943 0.928780 P\n0.705519 0.769584 0.073296 P\n0.959337 0.470308 0.212082 P\n0.846315 0.864500 0.801258 P\n0.088004 0.663336 0.277412 H\n0.044376 0.825637 0.315467 H\n0.281423 0.274851 0.389820 H\n0.198573 0.673172 0.069698 H\n0.300353 0.077737 0.749334 H\n0.320760 0.233072 0.532961 H\n0.492061 0.997188 0.678352 H\n0.340328 0.773551 0.058000 H\n0.414745 0.401146 0.182512 H\n0.294442 0.655343 0.375466 H\n0.222908 0.949497 0.472371 H\n0.621676 0.312276 0.139124 H\n0.259974 0.937941 0.612553 H\n0.486104 0.688092 0.313487 H\n0.518261 0.310012 0.701389 H\n0.743139 0.067397 0.387176 H\n0.374562 0.687613 0.858343 H\n0.779225 0.049290 0.526627 H\n0.701227 0.346020 0.622770 H\n0.584509 0.598356 0.816694 H\n0.660408 0.225483 0.941616 H\n0.508377 0.002021 0.322225 H\n0.675355 0.773758 0.463906 H\n0.699737 0.919984 0.251779 H\n0.802443 0.325695 0.930277 H\n0.714822 0.729079 0.609643 H\n0.954743 0.174676 0.682806 H\n0.911181 0.335713 0.722517 H\n0.071040 0.014249 0.178798 O\n0.246405 0.096382 0.320993 O\n0.143991 0.511771 0.188502 O\n0.307574 0.178557 0.081883 O\n0.074142 0.707163 0.352323 O\n0.187464 0.135826 0.891362 O\n0.016011 0.698146 0.825443 O\n0.159825 0.537958 0.660235 O\n0.293603 0.325506 0.454166 O\n0.235241 0.770916 0.014444 O\n0.357480 0.052442 0.666741 O\n0.166833 0.415004 0.907685 O\n0.233868 0.875193 0.560757 O\n0.545360 0.364449 0.204814 O\n0.429088 0.628181 0.394043 O\n0.487617 0.220029 0.865052 O\n0.511950 0.778418 0.137380 O\n0.561851 0.376837 0.618228 O\n0.454020 0.634042 0.793900 O\n0.769403 0.127224 0.440384 O\n0.833251 0.584714 0.092545 O\n0.641194 0.940567 0.335686 O\n0.767212 0.227378 0.983741 O\n0.685920 0.684291 0.546588 O\n0.851150 0.471152 0.340269 O\n0.985699 0.302673 0.177724 O\n0.811977 0.864402 0.108637 O\n0.924658 0.293159 0.647017 O\n0.691301 0.820868 0.919291 O\n0.861684 0.492363 0.803511 O\n0.753731 0.897346 0.680730 O\n0.926651 0.986944 0.820037 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.083829776469045,
"density_atomic": 0.10435103105911658,
"volume": 670.8127297788159,
"volume_molar": 5.771040974754104,
"formula_full": "Li2 V2 P6 H28 O32",
"formula_reduced": "LiVP3(H7O8)2",
"formula_anonymous": "ABC3D14E16",
"energy": -433.96830719,
"energy_per_atom": -6.199547245571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.58430719,
"band_gap": 1.2366,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0013648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.335000Z",
"spacegroup": 1
},
{
"id": "mp-1208639",
"created_at": "2022-09-04T14:41:45.542111Z",
"structure_string": "Sr1 C1\n1.0\n0.000000 2.839296 2.839296\n2.839296 0.000000 2.839296\n2.839296 2.839296 0.000000\nSr C\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sr",
"C"
],
"chemical_system": "C-Sr",
"density": 3.613934455305212,
"density_atomic": 0.043688585937432856,
"volume": 45.778547350198814,
"volume_molar": 13.784242796561115,
"formula_full": "Sr1 C1",
"formula_reduced": "SrC",
"formula_anonymous": "AB",
"energy": -8.37779987,
"energy_per_atom": -4.188899935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.37779987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.739000Z",
"spacegroup": 225
},
{
"id": "mp-1213830",
"created_at": "2022-09-04T14:41:45.546898Z",
"structure_string": "Ce6 W2 Cl6 O12\n1.0\n4.665717 -8.081258 0.000000\n4.665717 8.081258 0.000000\n0.000000 0.000000 5.421130\nCe W Cl O\n6 2 6 12\ndirect\n0.908592 0.589875 0.750000 Ce\n0.091408 0.410125 0.250000 Ce\n0.681283 0.091408 0.750000 Ce\n0.318717 0.908592 0.250000 Ce\n0.410125 0.318717 0.750000 Ce\n0.589875 0.681283 0.250000 Ce\n0.333333 0.666667 0.750000 W\n0.666667 0.333333 0.250000 W\n0.760643 0.810983 0.750000 Cl\n0.239357 0.189017 0.250000 Cl\n0.050340 0.239357 0.750000 Cl\n0.949660 0.760643 0.250000 Cl\n0.189017 0.949660 0.750000 Cl\n0.810983 0.050340 0.250000 Cl\n0.480908 0.845407 0.988789 O\n0.519092 0.154593 0.011211 O\n0.364498 0.519092 0.988789 O\n0.519092 0.154593 0.488789 O\n0.635502 0.480908 0.011211 O\n0.480908 0.845407 0.511211 O\n0.154593 0.635502 0.988789 O\n0.635502 0.480908 0.488789 O\n0.845407 0.364498 0.011211 O\n0.364498 0.519092 0.511211 O\n0.845407 0.364498 0.488789 O\n0.154593 0.635502 0.511211 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ce",
"W",
"Cl",
"O"
],
"chemical_system": "Ce-Cl-O-W",
"density": 6.552237818185176,
"density_atomic": 0.06359986081600216,
"volume": 408.8059260887285,
"volume_molar": 9.468795501647998,
"formula_full": "Ce6 W2 Cl6 O12",
"formula_reduced": "Ce3W(ClO2)3",
"formula_anonymous": "AB3C3D6",
"energy": -213.34307629,
"energy_per_atom": -8.205502934230768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.53907629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.926015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.873000Z",
"spacegroup": 176
},
{
"id": "mp-1033104",
"created_at": "2022-09-04T14:41:45.549050Z",
"structure_string": "Mg6 Al1 Zn1 O8\n1.0\n8.579798 0.000000 0.000000\n-0.000000 4.304473 0.000000\n0.000000 0.000000 4.304473\nMg Al Zn O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250802 -0.000000 0.500000 Mg\n0.749198 0.000000 0.500000 Mg\n0.250802 0.500000 0.000000 Mg\n0.749198 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Al\n0.000000 0.500000 0.500000 Zn\n0.237266 0.000000 0.000000 O\n0.762734 0.000000 -0.000000 O\n0.261584 0.500000 0.500000 O\n0.738416 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Zn",
"O"
],
"chemical_system": "Al-Mg-O-Zn",
"density": 3.825331379763555,
"density_atomic": 0.10064748879929053,
"volume": 158.97068263577765,
"volume_molar": 5.983398922162131,
"formula_full": "Mg6 Al1 Zn1 O8",
"formula_reduced": "Mg6AlZnO8",
"formula_anonymous": "ABC6D8",
"energy": -97.6322099,
"energy_per_atom": -6.10201311875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.1362099,
"band_gap": 4.0511,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.357000Z",
"spacegroup": 123
},
{
"id": "mp-1216687",
"created_at": "2022-09-04T14:41:48.577539Z",
"structure_string": "Ti1 V1 H4\n1.0\n5.067267 -1.528128 0.000000\n5.067267 1.528128 0.000000\n4.606432 0.000000 2.606368\nTi V H\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 V\n0.621502 0.621502 0.621502 H\n0.128368 0.128368 0.128368 H\n0.871632 0.871632 0.871632 H\n0.378498 0.378498 0.378498 H\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ti",
"V",
"H"
],
"chemical_system": "H-Ti-V",
"density": 4.2307076042875185,
"density_atomic": 0.14864557936488945,
"volume": 40.364469805532735,
"volume_molar": 4.0513419811948,
"formula_full": "Ti1 V1 H4",
"formula_reduced": "TiVH4",
"formula_anonymous": "ABC4",
"energy": -33.26749634,
"energy_per_atom": -5.544582723333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.55149634,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0219126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.395000Z",
"spacegroup": 166
}
]
}