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=65",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=63",
"results": [
{
"id": "mp-1179622",
"created_at": "2022-09-04T14:43:17.600978Z",
"structure_string": "S2 N2\n1.0\n3.796231 0.000000 0.000000\n-0.083659 4.434217 0.000000\n-0.255184 -0.806923 4.541640\nS N\n2 2\ndirect\n0.367868 0.813282 0.310334 S\n0.632132 0.186718 0.689666 S\n0.468717 0.185816 0.351770 N\n0.531283 0.814184 0.648230 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"S",
"N"
],
"chemical_system": "N-S",
"density": 2.00138688957892,
"density_atomic": 0.05232120181555256,
"volume": 76.45084327575583,
"volume_molar": 11.509943485682527,
"formula_full": "S2 N2",
"formula_reduced": "SN",
"formula_anonymous": "AB",
"energy": -22.81700752,
"energy_per_atom": -5.70425188,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.09500752,
"band_gap": 2.7035,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.368000Z",
"spacegroup": 2
},
{
"id": "mp-722666",
"created_at": "2022-09-04T14:43:17.606712Z",
"structure_string": "Cd1 N2 Cl2\n1.0\n3.867433 -4.653784 0.000000\n3.867433 4.653784 0.000000\n0.000000 0.000000 3.743694\nCd N Cl\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.280360 0.719640 0.000000 N\n0.719640 0.280360 0.000000 N\n0.227534 0.227534 0.500000 Cl\n0.772466 0.772466 0.500000 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cd",
"N",
"Cl"
],
"chemical_system": "Cd-Cl-N",
"density": 2.604064353774318,
"density_atomic": 0.03710313824217141,
"volume": 134.75949035267865,
"volume_molar": 16.230812392993858,
"formula_full": "Cd1 N2 Cl2",
"formula_reduced": "Cd(NCl)2",
"formula_anonymous": "AB2C2",
"energy": -15.10242534,
"energy_per_atom": -3.020485068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.87442534,
"band_gap": 1.1988,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9890995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.100000Z",
"spacegroup": 65
},
{
"id": "mp-755805",
"created_at": "2022-09-04T14:43:17.615324Z",
"structure_string": "Sc2 Cu4 O8\n1.0\n-2.752056 2.752056 4.724754\n2.752056 -2.752056 4.724754\n2.752056 2.752056 -4.724754\nSc Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750000 0.250000 0.500000 Sc\n0.375000 0.625000 0.750000 Cu\n0.375000 0.625000 0.250000 Cu\n0.375000 0.125000 0.750000 Cu\n0.875000 0.625000 0.250000 Cu\n0.042145 0.391249 0.039322 O\n0.398073 0.247176 0.539322 O\n0.141249 0.601927 0.849103 O\n0.997176 0.957855 0.349103 O\n0.752824 0.292145 0.150897 O\n0.608751 0.648073 0.650897 O\n0.351927 0.002824 0.960678 O\n0.707855 0.858751 0.460678 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sc",
"density": 5.476727266409262,
"density_atomic": 0.0978079844182381,
"volume": 143.1375984616389,
"volume_molar": 6.157105471316778,
"formula_full": "Sc2 Cu4 O8",
"formula_reduced": "Sc(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -96.39995137,
"energy_per_atom": -6.8857108121428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.90395137,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7973788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.793000Z",
"spacegroup": 88
},
{
"id": "mp-779920",
"created_at": "2022-09-04T14:43:17.619607Z",
"structure_string": "Gd8 W8 O36\n1.0\n5.403890 0.000000 0.000000\n0.000000 5.507929 0.000000\n0.000000 0.000000 23.836934\nGd W O\n8 8 36\ndirect\n0.272578 0.878323 0.298931 Gd\n0.772578 0.878323 0.201069 Gd\n0.272578 0.621677 0.701069 Gd\n0.772578 0.621677 0.798931 Gd\n0.727422 0.378323 0.298931 Gd\n0.227422 0.378323 0.201069 Gd\n0.727422 0.121677 0.701069 Gd\n0.227422 0.121677 0.798931 Gd\n0.751063 0.824575 0.422073 W\n0.251063 0.824575 0.077927 W\n0.751063 0.675425 0.577927 W\n0.251063 0.675425 0.922073 W\n0.248937 0.324575 0.422073 W\n0.748937 0.324575 0.077927 W\n0.248937 0.175425 0.577927 W\n0.748937 0.175425 0.922073 W\n0.537917 0.989110 0.096465 O\n0.462083 0.010890 0.903535 O\n0.004805 0.883149 0.742047 O\n0.452496 0.929405 0.560834 O\n0.504805 0.883149 0.757953 O\n0.952496 0.929405 0.939166 O\n0.643099 0.775714 0.348708 O\n0.143099 0.775714 0.151292 O\n0.335098 0.750000 0.000000 O\n0.835098 0.750000 0.500000 O\n0.643099 0.724286 0.651292 O\n0.143099 0.724286 0.848708 O\n0.452496 0.570595 0.439166 O\n0.004805 0.616851 0.257953 O\n0.952496 0.570595 0.060834 O\n0.504805 0.616851 0.242047 O\n0.962083 0.489110 0.403535 O\n0.037917 0.510890 0.596465 O\n0.462083 0.489110 0.096465 O\n0.537917 0.510890 0.903535 O\n0.995195 0.383149 0.742047 O\n0.547504 0.429405 0.560834 O\n0.495195 0.383149 0.757953 O\n0.047504 0.429405 0.939166 O\n0.356901 0.275714 0.348708 O\n0.856901 0.275714 0.151292 O\n0.664902 0.250000 0.000000 O\n0.164902 0.250000 0.500000 O\n0.356901 0.224286 0.651292 O\n0.856901 0.224286 0.848708 O\n0.547504 0.070595 0.439166 O\n0.995195 0.116851 0.257953 O\n0.047504 0.070595 0.060834 O\n0.495195 0.116851 0.242047 O\n0.037917 0.989110 0.403535 O\n0.962083 0.010890 0.596465 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Gd",
"W",
"O"
],
"chemical_system": "Gd-O-W",
"density": 7.734561557099412,
"density_atomic": 0.07329226044807503,
"volume": 709.4882826930976,
"volume_molar": 8.216612126824051,
"formula_full": "Gd8 W8 O36",
"formula_reduced": "Gd2W2O9",
"formula_anonymous": "A2B2C9",
"energy": -543.23358549,
"energy_per_atom": -10.446799720961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.99758549,
"band_gap": 1.8332,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.1219984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.991000Z",
"spacegroup": 60
},
{
"id": "mp-1395639",
"created_at": "2022-09-04T14:43:17.626611Z",
"structure_string": "Na2 Li4 Ru12 O24\n1.0\n5.624188 0.000000 0.000000\n-0.111659 9.510035 0.000000\n-2.717174 -4.770714 8.205799\nNa Li Ru O\n2 4 12 24\ndirect\n0.751513 0.983784 0.001110 Na\n0.248487 0.016216 0.998890 Na\n0.299584 0.664101 0.664813 Li\n0.700416 0.335899 0.335187 Li\n0.805591 0.670607 0.668041 Li\n0.194409 0.329393 0.331959 Li\n0.468027 0.977010 0.358351 Ru\n0.531973 0.022990 0.641649 Ru\n0.920516 0.983358 0.361391 Ru\n0.079484 0.016642 0.638609 Ru\n0.841563 0.343848 0.018822 Ru\n0.158437 0.656152 0.981178 Ru\n0.385762 0.335664 0.020280 Ru\n0.614238 0.664336 0.979720 Ru\n0.183153 0.645388 0.340032 Ru\n0.816847 0.354612 0.659968 Ru\n0.727602 0.635863 0.340169 Ru\n0.272398 0.364137 0.659831 Ru\n0.585757 0.525851 0.594317 O\n0.414243 0.474149 0.405683 O\n0.071959 0.548796 0.593781 O\n0.928041 0.451204 0.406219 O\n0.323769 0.729900 0.098173 O\n0.676231 0.270100 0.901827 O\n0.830847 0.698773 0.097729 O\n0.169153 0.301227 0.902271 O\n0.021924 0.174594 0.722739 O\n0.978076 0.825406 0.277261 O\n0.518109 0.203921 0.698642 O\n0.481891 0.796079 0.301358 O\n0.276455 0.095309 0.202915 O\n0.723545 0.904691 0.797085 O\n0.785060 0.102131 0.174254 O\n0.214940 0.897869 0.825746 O\n0.591952 0.861047 0.551657 O\n0.408048 0.138953 0.448343 O\n0.111287 0.875329 0.525787 O\n0.888713 0.124671 0.474213 O\n0.450599 0.585203 0.863397 O\n0.549401 0.414797 0.136603 O\n0.933141 0.598901 0.874884 O\n0.066859 0.401099 0.125116 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ru",
"O"
],
"chemical_system": "Li-Na-O-Ru",
"density": 6.3204897611096085,
"density_atomic": 0.09569438835073722,
"volume": 438.8972093751455,
"volume_molar": 6.293097081019805,
"formula_full": "Na2 Li4 Ru12 O24",
"formula_reduced": "NaLi2(RuO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -19.68927667,
"energy_per_atom": -0.4687923016666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.52927667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3389586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.970000Z",
"spacegroup": 2
},
{
"id": "mp-1196054",
"created_at": "2022-09-04T14:43:17.629555Z",
"structure_string": "La4 H12 C4 S4 O28\n1.0\n7.101296 0.000000 0.000000\n0.000000 7.101296 0.000000\n0.000000 0.000000 12.042336\nLa H C S O\n4 12 4 4 28\ndirect\n0.106466 0.639270 0.907662 La\n0.893534 0.360730 0.407662 La\n0.639270 0.893534 0.657662 La\n0.360730 0.106466 0.157662 La\n0.018728 0.156411 0.866612 H\n0.981272 0.843589 0.366612 H\n0.156411 0.981272 0.616612 H\n0.843589 0.018728 0.116612 H\n0.173012 0.406279 0.686868 H\n0.826988 0.593721 0.186868 H\n0.406279 0.826988 0.436868 H\n0.593721 0.173012 0.936868 H\n0.377132 0.454753 0.730077 H\n0.622868 0.545247 0.230077 H\n0.454753 0.622868 0.480077 H\n0.545247 0.377132 0.980077 H\n0.099932 0.150904 0.944492 C\n0.900068 0.849096 0.444492 C\n0.150904 0.900068 0.694492 C\n0.849096 0.099932 0.194492 C\n0.753253 0.387695 0.712354 S\n0.246747 0.612305 0.212354 S\n0.387695 0.246747 0.462354 S\n0.612305 0.753253 0.962354 S\n0.868607 0.339111 0.613308 O\n0.131393 0.660889 0.113308 O\n0.339111 0.131393 0.363308 O\n0.660889 0.868607 0.863308 O\n0.613034 0.537508 0.683772 O\n0.386966 0.462492 0.183772 O\n0.537508 0.386966 0.433772 O\n0.462492 0.613034 0.933772 O\n0.877549 0.456696 0.801967 O\n0.122451 0.543304 0.301967 O\n0.456696 0.122451 0.551967 O\n0.543304 0.877549 0.051967 O\n0.653733 0.216110 0.751653 O\n0.346267 0.783890 0.251653 O\n0.216110 0.346267 0.501653 O\n0.783890 0.653733 0.001653 O\n0.140941 0.303643 0.993591 O\n0.859059 0.696357 0.493591 O\n0.303643 0.859059 0.743591 O\n0.696357 0.140941 0.243591 O\n0.148177 0.990358 0.983242 O\n0.851823 0.009642 0.483242 O\n0.990358 0.851823 0.733242 O\n0.009642 0.148177 0.233242 O\n0.244812 0.440511 0.753079 O\n0.755188 0.559489 0.253079 O\n0.440511 0.755188 0.503079 O\n0.559489 0.244812 0.003079 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"La",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-La-O-S",
"density": 3.2594215500498884,
"density_atomic": 0.08562830987988115,
"volume": 607.2757955043754,
"volume_molar": 7.03288523205447,
"formula_full": "La4 H12 C4 S4 O28",
"formula_reduced": "LaH3CSO7",
"formula_anonymous": "ABCD3E7",
"energy": -358.86702632,
"energy_per_atom": -6.901288967692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.63102632,
"band_gap": 4.2749,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021414,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.280000Z",
"spacegroup": 76
},
{
"id": "mp-1203906",
"created_at": "2022-09-04T14:43:17.635227Z",
"structure_string": "Cs10 Na2 W8 N20\n1.0\n-7.121215 7.121215 4.477826\n7.121215 -7.121215 4.477826\n7.121215 7.121215 -4.477826\nCs Na W N\n10 2 8 20\ndirect\n0.364841 0.584368 0.565100 Cs\n0.019268 0.799741 0.434900 Cs\n0.049741 0.114841 0.280473 Cs\n0.834368 0.769268 0.719527 Cs\n0.715202 0.438274 0.083491 Cs\n0.354783 0.631711 0.916509 Cs\n0.881711 0.465202 0.776928 Cs\n0.688274 0.104783 0.223072 Cs\n0.480171 0.980171 0.500000 Cs\n0.230171 0.230171 0.000000 Cs\n0.735691 0.735691 0.000000 Na\n0.985691 0.485691 0.500000 Na\n0.359986 0.265854 0.693692 W\n0.572163 0.666294 0.306308 W\n0.916294 0.109986 0.594132 W\n0.515854 0.322163 0.405868 W\n0.786625 0.101734 0.890743 W\n0.210991 0.895882 0.109257 W\n0.145882 0.536625 0.184891 W\n0.351734 0.960991 0.815109 W\n0.509738 0.490072 0.803786 N\n0.686287 0.705953 0.196214 N\n0.955953 0.259738 0.519666 N\n0.740072 0.436287 0.480334 N\n0.089163 0.521471 0.328682 N\n0.192789 0.760480 0.671318 N\n0.010480 0.839163 0.067691 N\n0.771471 0.942789 0.932309 N\n0.410283 0.259351 0.536720 N\n0.722631 0.873563 0.463280 N\n0.123563 0.160283 0.650932 N\n0.509351 0.472631 0.349068 N\n0.962625 0.318072 0.041066 N\n0.277006 0.921559 0.958934 N\n0.171559 0.712625 0.144553 N\n0.568072 0.027006 0.855447 N\n0.849867 0.135456 0.738465 N\n0.396992 0.111402 0.261535 N\n0.361402 0.599867 0.214411 N\n0.385456 0.146991 0.785589 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cs",
"Na",
"W",
"N"
],
"chemical_system": "Cs-N-Na-W",
"density": 5.714616855039874,
"density_atomic": 0.04403769612821573,
"volume": 908.3127301560013,
"volume_molar": 13.674967787748342,
"formula_full": "Cs10 Na2 W8 N20",
"formula_reduced": "Cs5Na(W2N5)2",
"formula_anonymous": "AB4C5D10",
"energy": -308.86714672000005,
"energy_per_atom": -7.721678668000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.64714672,
"band_gap": 1.8501,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.109000Z",
"spacegroup": 80
},
{
"id": "mp-756070",
"created_at": "2022-09-04T14:43:17.637508Z",
"structure_string": "Li4 Co1 Ni5 O12\n1.0\n4.255838 2.513438 0.000000\n-4.255838 2.513438 0.000000\n0.000000 0.219754 9.956580\nLi Co Ni O\n4 1 5 12\ndirect\n0.149996 0.665443 0.751993 Li\n0.334557 0.850004 0.248007 Li\n0.665443 0.149996 0.751993 Li\n0.850004 0.334557 0.248007 Li\n0.000000 0.000000 0.000000 Co\n0.165998 0.834002 0.500000 Ni\n0.662658 0.337342 0.000000 Ni\n0.337342 0.662658 0.000000 Ni\n0.834002 0.165998 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.015929 0.679639 0.103938 O\n0.320361 0.984071 0.896062 O\n0.176214 0.527961 0.395784 O\n0.527961 0.176214 0.395784 O\n0.472039 0.823786 0.604216 O\n0.172930 0.172930 0.598773 O\n0.823786 0.472039 0.604216 O\n0.679639 0.015929 0.103938 O\n0.326311 0.326311 0.095472 O\n0.984071 0.320361 0.896062 O\n0.673689 0.673689 0.904528 O\n0.827070 0.827070 0.401227 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.460369744381009,
"density_atomic": 0.10328309242028672,
"volume": 213.00679021573131,
"volume_molar": 5.830713061431477,
"formula_full": "Li4 Co1 Ni5 O12",
"formula_reduced": "Li4CoNi5O12",
"formula_anonymous": "AB4C5D12",
"energy": -131.60585584999998,
"energy_per_atom": -5.982084356818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.01885585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.999764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.013000Z",
"spacegroup": 12
},
{
"id": "mp-569132",
"created_at": "2022-09-04T14:43:17.641021Z",
"structure_string": "K12 In4 Cl24\n1.0\n7.749133 0.000000 0.000000\n0.000000 12.589260 0.000000\n0.000000 4.213181 12.295564\nK In Cl\n12 4 24\ndirect\n0.067677 0.611485 0.679044 K\n0.977603 0.138444 0.099811 K\n0.438207 0.236322 0.315778 K\n0.022397 0.861556 0.900189 K\n0.432323 0.111485 0.679044 K\n0.561793 0.763678 0.684222 K\n0.477603 0.361556 0.900189 K\n0.567677 0.888515 0.320956 K\n0.061793 0.736322 0.315778 K\n0.522397 0.638444 0.099811 K\n0.932323 0.388515 0.320956 K\n0.938207 0.263678 0.684222 K\n0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.294921 0.496016 0.349475 Cl\n0.989484 0.373268 0.885175 Cl\n0.718732 0.408897 0.101468 Cl\n0.136346 0.187747 0.499637 Cl\n0.290090 0.394859 0.652040 Cl\n0.790090 0.105141 0.347960 Cl\n0.822286 0.650686 0.863128 Cl\n0.010516 0.626732 0.114825 Cl\n0.794921 0.003984 0.650525 Cl\n0.177714 0.349314 0.136872 Cl\n0.863654 0.812253 0.500363 Cl\n0.363654 0.687747 0.499637 Cl\n0.510516 0.873268 0.885175 Cl\n0.489484 0.126732 0.114825 Cl\n0.322286 0.849314 0.136872 Cl\n0.781268 0.908897 0.101468 Cl\n0.205079 0.996016 0.349475 Cl\n0.209910 0.894859 0.652040 Cl\n0.281268 0.591103 0.898532 Cl\n0.705079 0.503984 0.650525 Cl\n0.677714 0.150686 0.863128 Cl\n0.218732 0.091103 0.898532 Cl\n0.636346 0.312253 0.500363 Cl\n0.709910 0.605141 0.347960 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"In",
"Cl"
],
"chemical_system": "Cl-In-K",
"density": 2.463214679297738,
"density_atomic": 0.033347111286458495,
"volume": 1199.504198621339,
"volume_molar": 18.058957815771752,
"formula_full": "K12 In4 Cl24",
"formula_reduced": "K3InCl6",
"formula_anonymous": "AB3C6",
"energy": -149.5290995,
"energy_per_atom": -3.7382274875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.7930995,
"band_gap": 3.4596,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037743,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.365000Z",
"spacegroup": 14
},
{
"id": "mp-998512",
"created_at": "2022-09-04T14:43:17.642257Z",
"structure_string": "In2 Pb2 Cl6\n1.0\n2.148587 -7.008485 0.000000\n2.148587 7.008485 0.000000\n0.000000 0.000000 10.682042\nIn Pb Cl\n2 2 6\ndirect\n0.747551 0.252449 0.750000 In\n0.252449 0.747551 0.250000 In\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.635953 0.364047 0.442918 Cl\n0.364047 0.635953 0.942918 Cl\n0.635953 0.364047 0.057082 Cl\n0.364047 0.635953 0.557082 Cl\n0.085673 0.914327 0.750000 Cl\n0.914327 0.085673 0.250000 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"In",
"Pb",
"Cl"
],
"chemical_system": "Cl-In-Pb",
"density": 4.42225589405827,
"density_atomic": 0.031084123890827257,
"volume": 321.70763554802784,
"volume_molar": 19.373686648370033,
"formula_full": "In2 Pb2 Cl6",
"formula_reduced": "InPbCl3",
"formula_anonymous": "ABC3",
"energy": -37.87217243,
"energy_per_atom": -3.7872172429999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.18817243,
"band_gap": 2.5322,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.494000Z",
"spacegroup": 63
},
{
"id": "mp-1222054",
"created_at": "2022-09-04T14:43:17.658232Z",
"structure_string": "Mn3 Fe3 Ge2\n1.0\n2.588550 -4.483500 0.000000\n2.588550 4.483500 0.000000\n0.000000 0.000000 4.138297\nMn Fe Ge\n3 3 2\ndirect\n0.986665 0.493333 0.000000 Mn\n0.506667 0.493333 0.000000 Mn\n0.506667 0.013335 0.000000 Mn\n0.345882 0.172941 0.500000 Fe\n0.827059 0.172941 0.500000 Fe\n0.827059 0.654118 0.500000 Fe\n0.333333 0.666667 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Mn",
"density": 8.256852451871675,
"density_atomic": 0.08328458056379812,
"volume": 96.05619606707145,
"volume_molar": 7.230799169825783,
"formula_full": "Mn3 Fe3 Ge2",
"formula_reduced": "Mn3Fe3Ge2",
"formula_anonymous": "A2B3C3",
"energy": -62.67860815,
"energy_per_atom": -7.83482601875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.67860815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.6875038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.910000Z",
"spacegroup": 187
},
{
"id": "mp-34078",
"created_at": "2022-09-04T14:43:17.667345Z",
"structure_string": "H3 Cl1 O1\n1.0\n3.430008 -2.423820 0.000000\n3.430008 2.423820 0.000000\n1.717212 0.000000 3.832890\nH Cl O\n3 1 1\ndirect\n0.296283 0.645436 0.296283 H\n0.296283 0.296283 0.645436 H\n0.645436 0.296283 0.296283 H\n0.018448 0.018448 0.018448 Cl\n0.447551 0.447551 0.447551 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O",
"density": 1.4193980805092987,
"density_atomic": 0.0784545535488214,
"volume": 63.731163760795035,
"volume_molar": 7.675960779322373,
"formula_full": "H3 Cl1 O1",
"formula_reduced": "H3ClO",
"formula_anonymous": "ABC3",
"energy": -22.69054369,
"energy_per_atom": -4.538108738,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.38954369,
"band_gap": 5.3864,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.848000Z",
"spacegroup": 160
}
]
}