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=39",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=37",
"results": [
{
"id": "mp-1188373",
"created_at": "2022-09-04T14:47:38.135869Z",
"structure_string": "Si6 Mo10\n1.0\n0.000000 0.000000 -5.067710\n-3.659827 -6.339006 0.000000\n-3.660146 6.339191 0.000000\nSi Mo\n6 10\ndirect\n0.749980 0.607221 0.000000 Si\n0.750010 0.392794 0.392871 Si\n0.750010 0.999923 0.607129 Si\n0.249980 0.392779 0.000000 Si\n0.250010 0.607206 0.607129 Si\n0.250010 0.000077 0.392871 Si\n0.500000 0.333334 0.666688 Mo\n0.500000 0.666647 0.333312 Mo\n0.000000 0.666666 0.333312 Mo\n0.000000 0.333353 0.666688 Mo\n0.750004 0.239889 0.000000 Mo\n0.749998 0.760144 0.760098 Mo\n0.749998 0.000046 0.239902 Mo\n0.250004 0.760111 0.000000 Mo\n0.249998 0.239856 0.239902 Mo\n0.249998 0.999954 0.760098 Mo\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Si",
"Mo"
],
"chemical_system": "Mo-Si",
"density": 7.964820015941872,
"density_atomic": 0.06804108796425706,
"volume": 235.15203061428156,
"volume_molar": 8.850741427243957,
"formula_full": "Si6 Mo10",
"formula_reduced": "Si3Mo5",
"formula_anonymous": "A3B5",
"energy": -145.47966257000002,
"energy_per_atom": -9.092478910625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.90566257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0257001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.767000Z",
"spacegroup": 193
},
{
"id": "mp-1078314",
"created_at": "2022-09-04T14:47:36.583939Z",
"structure_string": "Eu2 Mn2 Bi4\n1.0\n-2.318184 2.318184 10.771090\n2.318184 -2.318184 10.771090\n2.318184 2.318184 -10.771090\nEu Mn Bi\n2 2 4\ndirect\n0.881386 0.881386 0.000000 Eu\n0.118614 0.118614 0.000000 Eu\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.671681 0.671681 0.000000 Bi\n0.328319 0.328319 0.000000 Bi\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Eu",
"Mn",
"Bi"
],
"chemical_system": "Bi-Eu-Mn",
"density": 8.962895663210896,
"density_atomic": 0.034552106755332816,
"volume": 231.5343621924087,
"volume_molar": 17.429156498743843,
"formula_full": "Eu2 Mn2 Bi4",
"formula_reduced": "EuMnBi2",
"formula_anonymous": "ABC2",
"energy": -56.71764551,
"energy_per_atom": -7.08970568875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.71764551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.6056836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.171000Z",
"spacegroup": 139
},
{
"id": "mp-567996",
"created_at": "2022-09-04T14:47:36.151085Z",
"structure_string": "Nb10 Si6\n1.0\n-5.045544 5.045544 2.554679\n5.045544 -5.045544 2.554679\n5.045544 5.045544 -2.554679\nNb Si\n10 6\ndirect\n0.575965 0.280711 0.856676 Nb\n0.719289 0.575965 0.295254 Nb\n0.424035 0.719289 0.143324 Nb\n0.250000 0.750000 0.500000 Nb\n0.924035 0.780711 0.704746 Nb\n0.780711 0.075965 0.856676 Nb\n0.280711 0.424035 0.704746 Nb\n0.075965 0.219289 0.295254 Nb\n0.219289 0.924035 0.143324 Nb\n0.750000 0.250000 0.500000 Nb\n0.164721 0.664721 0.829442 Si\n0.250000 0.250000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n0.664721 0.835279 0.500000 Si\n0.335279 0.164721 0.500000 Si\n0.835279 0.335279 0.170558 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Nb",
"Si"
],
"chemical_system": "Nb-Si",
"density": 7.006025134676239,
"density_atomic": 0.0615046083972601,
"volume": 260.1431082473613,
"volume_molar": 9.791365097559542,
"formula_full": "Nb10 Si6",
"formula_reduced": "Nb5Si3",
"formula_anonymous": "A3B5",
"energy": -143.35010703,
"energy_per_atom": -8.959381689375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.77610703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.867000Z",
"spacegroup": 140
},
{
"id": "mp-645799",
"created_at": "2022-09-04T14:47:38.116623Z",
"structure_string": "V4 P8 Pb8 O36\n1.0\n9.176484 0.000000 0.000000\n0.000000 8.882837 0.000000\n0.000000 1.825247 9.824176\nV P Pb O\n4 8 8 36\ndirect\n0.999467 0.244180 0.063447 V\n0.499467 0.255820 0.936553 V\n0.500533 0.744180 0.063447 V\n0.000533 0.755820 0.936553 V\n0.048031 0.231901 0.427025 P\n0.548031 0.268099 0.572975 P\n0.451969 0.731901 0.427025 P\n0.248550 0.004151 0.968095 P\n0.748550 0.495849 0.031905 P\n0.751450 0.995849 0.031905 P\n0.251450 0.504151 0.968095 P\n0.951969 0.768099 0.572975 P\n0.645340 0.606514 0.714032 Pb\n0.808777 0.518754 0.358581 Pb\n0.354660 0.393486 0.285968 Pb\n0.145340 0.893486 0.285968 Pb\n0.308777 0.981246 0.641419 Pb\n0.191223 0.481246 0.641419 Pb\n0.691223 0.018754 0.358581 Pb\n0.854660 0.106514 0.714032 Pb\n0.114983 0.397493 0.409093 O\n0.651053 0.885685 0.128719 O\n0.100287 0.126745 0.560347 O\n0.600287 0.373255 0.439653 O\n0.348947 0.114315 0.871281 O\n0.035169 0.719727 0.100512 O\n0.151504 0.926274 0.872043 O\n0.464831 0.219727 0.100512 O\n0.650239 0.418555 0.938631 O\n0.885017 0.602507 0.590907 O\n0.651504 0.573726 0.127957 O\n0.089619 0.162619 0.299865 O\n0.163251 0.390102 0.072366 O\n0.848947 0.385685 0.128719 O\n0.349761 0.581445 0.061369 O\n0.879895 0.247914 0.441224 O\n0.899713 0.873255 0.439653 O\n0.348496 0.426274 0.872043 O\n0.836749 0.609898 0.927634 O\n0.535169 0.780273 0.899488 O\n0.385017 0.897493 0.409093 O\n0.151053 0.614315 0.871281 O\n0.663251 0.109898 0.927634 O\n0.614983 0.102507 0.590907 O\n0.120105 0.752086 0.558776 O\n0.620105 0.747914 0.441224 O\n0.399713 0.626745 0.560347 O\n0.150239 0.081445 0.061369 O\n0.589619 0.337381 0.700135 O\n0.849761 0.918555 0.938631 O\n0.379895 0.252086 0.558776 O\n0.964831 0.280273 0.899488 O\n0.410381 0.662619 0.299865 O\n0.848496 0.073726 0.127957 O\n0.336749 0.890102 0.072366 O\n0.910381 0.837381 0.700135 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"V",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-V",
"density": 5.5678945631076795,
"density_atomic": 0.06993005795482489,
"volume": 800.8001371338236,
"volume_molar": 8.611662761512836,
"formula_full": "V4 P8 Pb8 O36",
"formula_reduced": "VP2Pb2O9",
"formula_anonymous": "AB2C2D9",
"energy": -423.87539117,
"energy_per_atom": -7.56920341375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.34339117,
"band_gap": 2.0142999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0075901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.529000Z",
"spacegroup": 14
},
{
"id": "mp-1194337",
"created_at": "2022-09-04T14:47:38.134432Z",
"structure_string": "Sr4 Lu8 Se16\n1.0\n4.089803 0.000000 0.000000\n0.000000 12.530582 0.000000\n0.000000 0.000000 14.777105\nSr Lu Se\n4 8 16\ndirect\n0.250000 0.759976 0.333788 Sr\n0.250000 0.259976 0.166212 Sr\n0.750000 0.240024 0.666212 Sr\n0.750000 0.740024 0.833788 Sr\n0.250000 0.439255 0.389199 Lu\n0.250000 0.939255 0.110801 Lu\n0.750000 0.560745 0.610801 Lu\n0.750000 0.060745 0.889199 Lu\n0.250000 0.417201 0.902649 Lu\n0.250000 0.917201 0.597351 Lu\n0.750000 0.582799 0.097351 Lu\n0.750000 0.082799 0.402649 Lu\n0.250000 0.204698 0.831575 Se\n0.250000 0.704698 0.668425 Se\n0.750000 0.795302 0.168425 Se\n0.750000 0.295302 0.331575 Se\n0.250000 0.128033 0.530393 Se\n0.250000 0.628033 0.969607 Se\n0.750000 0.871967 0.469607 Se\n0.750000 0.371967 0.030393 Se\n0.250000 0.028212 0.284569 Se\n0.250000 0.528212 0.215431 Se\n0.750000 0.971788 0.715431 Se\n0.750000 0.471788 0.784569 Se\n0.250000 0.409344 0.576461 Se\n0.250000 0.909344 0.923539 Se\n0.750000 0.590656 0.423539 Se\n0.750000 0.090656 0.076461 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Lu",
"Se"
],
"chemical_system": "Lu-Se-Sr",
"density": 6.607972922299021,
"density_atomic": 0.03697388108091341,
"volume": 757.2913413856927,
"volume_molar": 16.287553764835195,
"formula_full": "Sr4 Lu8 Se16",
"formula_reduced": "Sr(LuSe2)2",
"formula_anonymous": "AB2C4",
"energy": -160.42444471,
"energy_per_atom": -5.729444453928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.87244471,
"band_gap": 1.431,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.845000Z",
"spacegroup": 62
},
{
"id": "mp-1194811",
"created_at": "2022-09-04T14:47:43.066118Z",
"structure_string": "U4 Ag8 P8 H8 C4 O32\n1.0\n-8.108905 0.000000 0.799052\n-0.091531 0.000000 -8.309424\n0.000000 -12.764558 0.000000\nU Ag P H C O\n4 8 8 8 4 32\ndirect\n0.688525 0.889404 0.835011 U\n0.188525 0.389404 0.664989 U\n0.311475 0.110596 0.164989 U\n0.811475 0.610596 0.335011 U\n0.839702 0.005581 0.566116 Ag\n0.339702 0.505581 0.933884 Ag\n0.160298 0.994419 0.433884 Ag\n0.660298 0.494419 0.066116 Ag\n0.539139 0.307066 0.485027 Ag\n0.039139 0.807066 0.014973 Ag\n0.460861 0.692934 0.514973 Ag\n0.960861 0.192934 0.985027 Ag\n0.833334 0.607528 0.625014 P\n0.333334 0.107528 0.874986 P\n0.166666 0.392472 0.374986 P\n0.666666 0.892472 0.125014 P\n0.872983 0.505709 0.844667 P\n0.372983 0.005709 0.655333 P\n0.127017 0.494291 0.155333 P\n0.627017 0.994291 0.344667 P\n0.759807 0.344951 0.702596 H\n0.259807 0.844951 0.797404 H\n0.240193 0.655049 0.297404 H\n0.740193 0.155049 0.202596 H\n0.621495 0.489402 0.741579 H\n0.121495 0.989402 0.758421 H\n0.378505 0.510598 0.258421 H\n0.878505 0.010598 0.241579 H\n0.750986 0.470942 0.726258 C\n0.250986 0.970942 0.773742 C\n0.249014 0.529058 0.273742 C\n0.749014 0.029058 0.226258 C\n0.858106 0.046724 0.817268 O\n0.358106 0.546724 0.682732 O\n0.141894 0.953276 0.182732 O\n0.641894 0.453276 0.317268 O\n0.524864 0.728857 0.861390 O\n0.024864 0.228857 0.638610 O\n0.475136 0.271143 0.138610 O\n0.975136 0.771143 0.361390 O\n0.809661 0.778322 0.667186 O\n0.309661 0.278322 0.832814 O\n0.190339 0.221678 0.332814 O\n0.690339 0.721678 0.167186 O\n0.015854 0.576193 0.610726 O\n0.515854 0.076193 0.889274 O\n0.984146 0.423807 0.389274 O\n0.484146 0.923807 0.110726 O\n0.737324 0.574259 0.520615 O\n0.237324 0.074259 0.979385 O\n0.262676 0.425741 0.479385 O\n0.762676 0.925741 0.020615 O\n0.049804 0.466690 0.816097 O\n0.549804 0.966690 0.683903 O\n0.950196 0.533310 0.183903 O\n0.450196 0.033310 0.316097 O\n0.799037 0.394937 0.932069 O\n0.299037 0.894937 0.567931 O\n0.200963 0.605063 0.067931 O\n0.700963 0.105063 0.432069 O\n0.869487 0.687481 0.873927 O\n0.369487 0.187480 0.626073 O\n0.130513 0.312520 0.126073 O\n0.630513 0.812519 0.373927 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"U",
"Ag",
"P",
"H",
"C",
"O"
],
"chemical_system": "Ag-C-H-O-P-U",
"density": 5.073991359825645,
"density_atomic": 0.07433098892850044,
"volume": 861.0137026639334,
"volume_molar": 8.101790177704679,
"formula_full": "U4 Ag8 P8 H8 C4 O32",
"formula_reduced": "UAg2P2H2CO8",
"formula_anonymous": "ABC2D2E2F8",
"energy": -459.50263015,
"energy_per_atom": -7.17972859609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.51863015,
"band_gap": 1.3522999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0050285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.821000Z",
"spacegroup": 14
},
{
"id": "mp-16391",
"created_at": "2022-09-04T14:47:36.654938Z",
"structure_string": "Er16 Mo16 O44\n1.0\n5.702574 0.000000 0.000000\n0.000000 10.737962 0.000000\n0.000000 0.000000 15.933108\nEr Mo O\n16 16 44\ndirect\n0.000000 0.614912 0.577211 Er\n0.000000 0.385088 0.422789 Er\n0.000000 0.114912 0.922789 Er\n0.000000 0.885088 0.077211 Er\n0.000000 0.403408 0.736282 Er\n0.000000 0.596592 0.263718 Er\n0.000000 0.903408 0.763718 Er\n0.000000 0.096592 0.236282 Er\n0.500000 0.424016 0.598836 Er\n0.500000 0.575984 0.401164 Er\n0.500000 0.924016 0.901164 Er\n0.500000 0.075984 0.098836 Er\n0.500000 0.184421 0.776932 Er\n0.500000 0.815579 0.223068 Er\n0.500000 0.684421 0.723068 Er\n0.500000 0.315579 0.276932 Er\n0.000000 0.916291 0.560799 Mo\n0.000000 0.083709 0.439201 Mo\n0.000000 0.416291 0.939201 Mo\n0.000000 0.583709 0.060799 Mo\n0.500000 0.903785 0.571389 Mo\n0.500000 0.096215 0.428611 Mo\n0.500000 0.403785 0.928611 Mo\n0.500000 0.596215 0.071389 Mo\n0.274955 0.863692 0.414058 Mo\n0.274955 0.136308 0.585942 Mo\n0.725045 0.363692 0.085942 Mo\n0.725045 0.636308 0.914058 Mo\n0.725045 0.136308 0.585942 Mo\n0.725045 0.863692 0.414058 Mo\n0.274955 0.636308 0.914058 Mo\n0.274955 0.363692 0.085942 Mo\n0.245605 0.000000 0.000000 O\n0.754395 0.500000 0.500000 O\n0.754395 0.000000 0.000000 O\n0.245605 0.500000 0.500000 O\n0.000000 0.232898 0.522661 O\n0.000000 0.767102 0.477339 O\n0.000000 0.732898 0.977339 O\n0.000000 0.267102 0.022661 O\n0.000000 0.047950 0.655050 O\n0.000000 0.952050 0.344950 O\n0.000000 0.547950 0.844950 O\n0.000000 0.452050 0.155050 O\n0.500000 0.248649 0.513463 O\n0.500000 0.751351 0.486537 O\n0.500000 0.748649 0.986537 O\n0.500000 0.251351 0.013463 O\n0.500000 0.041203 0.667448 O\n0.500000 0.958797 0.332552 O\n0.762659 0.309889 0.859727 O\n0.500000 0.541203 0.832552 O\n0.247434 0.959876 0.172333 O\n0.247434 0.040124 0.827667 O\n0.752566 0.459876 0.327667 O\n0.752566 0.540124 0.672333 O\n0.752566 0.040124 0.827667 O\n0.752566 0.959876 0.172333 O\n0.247434 0.540124 0.672333 O\n0.247434 0.459876 0.327667 O\n0.237341 0.690111 0.140273 O\n0.237341 0.309889 0.859727 O\n0.762659 0.190111 0.359727 O\n0.762659 0.809889 0.640273 O\n0.264290 0.223017 0.175037 O\n0.264290 0.776983 0.824963 O\n0.735710 0.723017 0.324963 O\n0.735710 0.276983 0.675037 O\n0.735710 0.776983 0.824963 O\n0.735710 0.223017 0.175037 O\n0.264290 0.276983 0.675037 O\n0.264290 0.723017 0.324963 O\n0.237341 0.190111 0.359727 O\n0.237341 0.809889 0.640273 O\n0.762659 0.690111 0.140273 O\n0.500000 0.458797 0.167448 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Er",
"Mo",
"O"
],
"chemical_system": "Er-Mo-O",
"density": 8.365525989469946,
"density_atomic": 0.07789692245809442,
"volume": 975.6483003662322,
"volume_molar": 7.730909732973961,
"formula_full": "Er16 Mo16 O44",
"formula_reduced": "Er4Mo4O11",
"formula_anonymous": "A4B4C11",
"energy": -672.3431141300001,
"energy_per_atom": -8.846619922763159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -590.88311413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.694000Z",
"spacegroup": 55
},
{
"id": "mp-3437",
"created_at": "2022-09-04T14:47:42.946568Z",
"structure_string": "Ce1 Co2 Si2\n1.0\n-1.967113 1.967113 4.908259\n1.967113 -1.967113 4.908259\n1.967113 1.967113 -4.908259\nCe Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.630266 0.630266 0.000000 Si\n0.369734 0.369734 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Co",
"Si"
],
"chemical_system": "Ce-Co-Si",
"density": 6.866647731159739,
"density_atomic": 0.0658148543306646,
"volume": 75.97069158398774,
"volume_molar": 9.15012396706643,
"formula_full": "Ce1 Co2 Si2",
"formula_reduced": "Ce(CoSi)2",
"formula_anonymous": "AB2C2",
"energy": -34.684110749999995,
"energy_per_atom": -6.936822149999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.82611075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.996000Z",
"spacegroup": 139
},
{
"id": "mp-571542",
"created_at": "2022-09-04T14:47:36.712600Z",
"structure_string": "Ce2 Al2 Co2\n1.0\n2.216379 5.540085 0.000000\n-2.216379 5.540085 0.000000\n0.000000 1.279774 4.562336\nCe Al Co\n2 2 2\ndirect\n0.869170 0.869170 0.329171 Ce\n0.130830 0.130830 0.670829 Ce\n0.586307 0.586307 0.186825 Al\n0.413693 0.413693 0.813175 Al\n0.190303 0.190303 0.151322 Co\n0.809697 0.809697 0.848678 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Co"
],
"chemical_system": "Al-Ce-Co",
"density": 6.699908490531008,
"density_atomic": 0.053551733492723824,
"volume": 112.04119098806076,
"volume_molar": 11.24546371746909,
"formula_full": "Ce2 Al2 Co2",
"formula_reduced": "CeAlCo",
"formula_anonymous": "ABC",
"energy": -36.70546704,
"energy_per_atom": -6.11757784,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.70546704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.206000Z",
"spacegroup": 12
},
{
"id": "mp-643895",
"created_at": "2022-09-04T14:47:43.140088Z",
"structure_string": "Cs6 Mg2 H10\n1.0\n-4.218357 4.218357 6.391250\n4.218357 -4.218357 6.391250\n4.218357 4.218357 -6.391250\nCs Mg H\n6 2 10\ndirect\n0.182428 0.682428 0.864856 Cs\n0.817572 0.317572 0.135144 Cs\n0.682428 0.817572 0.500000 Cs\n0.317572 0.182428 0.500000 Cs\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.462579 0.962579 0.749259 H\n0.213319 0.713319 0.250741 H\n0.962579 0.213319 0.500000 H\n0.713319 0.462579 0.500000 H\n0.537421 0.037421 0.250741 H\n0.786681 0.286681 0.749259 H\n0.037421 0.786681 0.500000 H\n0.286681 0.537421 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"H"
],
"chemical_system": "Cs-H-Mg",
"density": 3.1250167651452547,
"density_atomic": 0.0395676306771565,
"volume": 454.91730720161377,
"volume_molar": 15.219866989601556,
"formula_full": "Cs6 Mg2 H10",
"formula_reduced": "Cs3MgH5",
"formula_anonymous": "AB3C5",
"energy": -47.83570710000001,
"energy_per_atom": -2.6575392833333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.0457071,
"band_gap": 2.5844,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.626000Z",
"spacegroup": 140
},
{
"id": "mp-555010",
"created_at": "2022-09-04T14:47:36.780164Z",
"structure_string": "Sm4 Mn2 Ni2 O12\n1.0\n5.370486 0.000000 0.009864\n0.000000 5.633238 0.000000\n0.018465 0.000000 7.677145\nSm Mn Ni O\n4 2 2 12\ndirect\n0.516417 0.564166 0.250889 Sm\n0.016417 0.935834 0.750889 Sm\n0.483583 0.435834 0.749111 Sm\n0.983583 0.064166 0.249111 Sm\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.596547 0.029079 0.758908 O\n0.208860 0.190970 0.952009 O\n0.291140 0.690970 0.547991 O\n0.096547 0.470921 0.258908 O\n0.403453 0.970921 0.241092 O\n0.791140 0.809030 0.047990 O\n0.903453 0.529079 0.741092 O\n0.812221 0.787495 0.447809 O\n0.187779 0.212505 0.552191 O\n0.312221 0.712505 0.947809 O\n0.708860 0.309030 0.452010 O\n0.687779 0.287495 0.052191 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sm",
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O-Sm",
"density": 7.297529589621761,
"density_atomic": 0.08611136665846868,
"volume": 232.25737525828814,
"volume_molar": 6.993433031767762,
"formula_full": "Sm4 Mn2 Ni2 O12",
"formula_reduced": "Sm2MnNiO6",
"formula_anonymous": "ABC2D6",
"energy": -164.28336598,
"energy_per_atom": -8.214168299,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.62136598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9978722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.799000Z",
"spacegroup": 14
},
{
"id": "mp-30819",
"created_at": "2022-09-04T14:47:43.626996Z",
"structure_string": "Li1 Al2 Pt1\n1.0\n0.000000 3.045167 3.045167\n3.045167 0.000000 3.045167\n3.045167 3.045167 0.000000\nLi Al Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Al",
"Pt"
],
"chemical_system": "Al-Li-Pt",
"density": 7.526715416429815,
"density_atomic": 0.0708266419430981,
"volume": 56.47592332859135,
"volume_molar": 8.50264899589362,
"formula_full": "Li1 Al2 Pt1",
"formula_reduced": "LiAl2Pt",
"formula_anonymous": "ABC2",
"energy": -18.77901983,
"energy_per_atom": -4.6947549575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.77901983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011425,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.626000Z",
"spacegroup": 225
}
]
}