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=volume_molar&page=11575",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=11573",
"results": [
{
"id": "mp-29694",
"created_at": "2022-09-04T14:39:08.537010Z",
"structure_string": "K4 Au4 Br16\n1.0\n6.856801 0.000000 0.000000\n0.000000 9.609528 0.000000\n0.000000 1.762100 13.027760\nK Au Br\n4 4 16\ndirect\n0.556207 0.211052 0.816753 K\n0.943793 0.211052 0.316753 K\n0.443793 0.788948 0.183247 K\n0.056207 0.788948 0.683247 K\n0.500000 0.500000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.239658 0.662036 0.426314 Br\n0.260342 0.662036 0.926314 Br\n0.760342 0.337964 0.573686 Br\n0.739658 0.337964 0.073686 Br\n0.706842 0.871345 0.953138 Br\n0.206842 0.128655 0.546862 Br\n0.293158 0.128655 0.046862 Br\n0.793158 0.871345 0.453138 Br\n0.055780 0.090267 0.816375 Br\n0.555780 0.909733 0.683625 Br\n0.944220 0.909733 0.183625 Br\n0.444220 0.090267 0.316375 Br\n0.849071 0.504896 0.828455 Br\n0.349071 0.495104 0.671545 Br\n0.150929 0.495104 0.171545 Br\n0.650929 0.504896 0.328455 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Au",
"Br"
],
"chemical_system": "Au-Br-K",
"density": 4.2997299759361,
"density_atomic": 0.027958758991244174,
"volume": 858.4071992435739,
"volume_molar": 21.539370763509034,
"formula_full": "K4 Au4 Br16",
"formula_reduced": "KAuBr4",
"formula_anonymous": "ABC4",
"energy": -70.15867303,
"energy_per_atom": -2.923278042916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.61467303,
"band_gap": 0.8099999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.895000Z",
"spacegroup": 14
},
{
"id": "mp-1025891",
"created_at": "2022-09-04T14:41:33.381427Z",
"structure_string": "Te4 Mo2 W1 S2\n1.0\n1.711614 -2.964603 0.000000\n1.711614 2.964603 0.000000\n0.000000 0.000000 31.719244\nTe Mo W S\n4 2 1 2\ndirect\n0.333333 0.666667 0.405950 Te\n0.666667 0.333333 0.519646 Te\n0.666667 0.333333 0.637114 Te\n0.333333 0.666667 0.287821 Te\n0.333333 0.666667 0.115679 Mo\n0.333333 0.666667 0.578410 Mo\n0.666667 0.333333 0.346891 W\n0.666667 0.333333 0.068420 S\n0.666667 0.333333 0.162910 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.901869877087786,
"density_atomic": 0.02795872176533033,
"volume": 321.90312831684156,
"volume_molar": 21.53939944231513,
"formula_full": "Te4 Mo2 W1 S2",
"formula_reduced": "Te4Mo2WS2",
"formula_anonymous": "AB2C2D4",
"energy": -61.20842407,
"energy_per_atom": -6.800936007777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.51442407,
"band_gap": 0.0563000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.901000Z",
"spacegroup": 156
},
{
"id": "mp-1185144",
"created_at": "2022-09-04T14:44:17.866143Z",
"structure_string": "K2 Th6\n1.0\n3.706709 -6.420208 0.000000\n3.706709 6.420208 0.000000\n0.000000 0.000000 6.011811\nK Th\n2 6\ndirect\n0.666667 0.333333 0.250000 K\n0.333333 0.666667 0.750000 K\n0.844176 0.155824 0.750000 Th\n0.311648 0.155824 0.750000 Th\n0.844176 0.688352 0.750000 Th\n0.155824 0.844176 0.250000 Th\n0.688352 0.844176 0.250000 Th\n0.155824 0.311648 0.250000 Th\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Th"
],
"chemical_system": "K-Th",
"density": 8.53334016398321,
"density_atomic": 0.027958706924141055,
"volume": 286.1362659477062,
"volume_molar": 21.539410875973516,
"formula_full": "K2 Th6",
"formula_reduced": "KTh3",
"formula_anonymous": "AB3",
"energy": -41.25970051,
"energy_per_atom": -5.15746256375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.25970051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.694000Z",
"spacegroup": 194
},
{
"id": "mp-675577",
"created_at": "2022-09-04T14:39:38.629029Z",
"structure_string": "Mn1 In2 Te4\n1.0\n-3.157014 3.157014 6.280465\n3.157014 -3.157014 6.280465\n3.157014 3.157014 -6.280465\nMn In Te\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.654775 0.654775 0.530712 Te\n0.875938 0.345225 0.000000 Te\n0.124062 0.124062 0.469288 Te\n0.345225 0.875938 0.000000 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Mn",
"In",
"Te"
],
"chemical_system": "In-Mn-Te",
"density": 5.272265114108761,
"density_atomic": 0.027957171679134325,
"volume": 250.3829815240005,
"volume_molar": 21.540593694943006,
"formula_full": "Mn1 In2 Te4",
"formula_reduced": "Mn(InTe2)2",
"formula_anonymous": "AB2C4",
"energy": -30.827510239999995,
"energy_per_atom": -4.403930034285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.139510240000003,
"band_gap": 0.0424999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9982249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.464000Z",
"spacegroup": 121
},
{
"id": "mp-1224491",
"created_at": "2022-09-04T14:40:30.246195Z",
"structure_string": "K8 Sn42 Hg4\n1.0\n8.803437 -8.805805 0.000000\n8.803437 8.805805 0.000000\n0.000000 0.000000 12.459398\nK Sn Hg\n8 42 4\ndirect\n0.499648 0.999704 0.250000 K\n0.000296 0.500352 0.750000 K\n0.499321 0.500679 0.000000 K\n0.000727 0.249193 0.250000 K\n0.750807 0.999273 0.750000 K\n0.499321 0.500679 0.500000 K\n0.000701 0.750758 0.250000 K\n0.249242 0.999299 0.750000 K\n0.499920 0.116444 0.941454 Sn\n0.615858 0.308912 0.250000 Sn\n0.812405 0.000038 0.132550 Sn\n0.500073 0.880659 0.563782 Sn\n0.380829 0.686150 0.250000 Sn\n0.187425 0.000029 0.367761 Sn\n0.616284 0.691158 0.250000 Sn\n0.812405 0.000038 0.367450 Sn\n0.381227 0.313881 0.250000 Sn\n0.187425 0.000029 0.132239 Sn\n0.500073 0.880659 0.936218 Sn\n0.499920 0.116444 0.558546 Sn\n0.999962 0.187595 0.867450 Sn\n0.119341 0.499927 0.063782 Sn\n0.308842 0.383716 0.750000 Sn\n0.999971 0.812575 0.632239 Sn\n0.883556 0.500080 0.441454 Sn\n0.686119 0.618773 0.750000 Sn\n0.119341 0.499927 0.436218 Sn\n0.313850 0.619171 0.750000 Sn\n0.883556 0.500080 0.058546 Sn\n0.691088 0.384142 0.750000 Sn\n0.999962 0.187595 0.632550 Sn\n0.999971 0.812575 0.867761 Sn\n0.683838 0.183142 0.066830 Sn\n0.317839 0.817767 0.432252 Sn\n0.683025 0.817613 0.433161 Sn\n0.316997 0.183064 0.067605 Sn\n0.317839 0.817767 0.067748 Sn\n0.683838 0.183142 0.433170 Sn\n0.316997 0.183064 0.432395 Sn\n0.683025 0.817613 0.066839 Sn\n0.182387 0.316975 0.933161 Sn\n0.816936 0.683003 0.567605 Sn\n0.182233 0.682161 0.567748 Sn\n0.816858 0.316162 0.933170 Sn\n0.816858 0.316162 0.566830 Sn\n0.182233 0.682161 0.932252 Sn\n0.816936 0.683003 0.932395 Sn\n0.182387 0.316975 0.566839 Sn\n0.500237 0.249945 0.750000 Sn\n0.750055 0.499763 0.250000 Sn\n0.999965 0.000035 0.000000 Hg\n0.500048 0.749963 0.750000 Hg\n0.250037 0.499952 0.250000 Hg\n0.999965 0.000035 0.500000 Hg\n",
"nsites": 54,
"nelements": 3,
"elements": [
"K",
"Sn",
"Hg"
],
"chemical_system": "Hg-K-Sn",
"density": 5.244442779335196,
"density_atomic": 0.02795409137698531,
"volume": 1931.7386951256217,
"volume_molar": 21.542967284417074,
"formula_full": "K8 Sn42 Hg4",
"formula_reduced": "K4Sn21Hg2",
"formula_anonymous": "A2B4C21",
"energy": -186.19943456,
"energy_per_atom": -3.4481376770370367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.19943456,
"band_gap": 0.1941999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.827000Z",
"spacegroup": 40
},
{
"id": "mp-1179948",
"created_at": "2022-09-04T14:40:19.765486Z",
"structure_string": "Pd2 F6\n1.0\n8.254455 2.979991 11.454612\n-1.807218 2.877563 3.937222\n-5.598323 -5.176701 -3.708081\nPd F\n2 6\ndirect\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.522498 0.537407 0.620599 F\n0.824533 0.250000 0.649065 F\n0.098101 0.962593 0.620599 F\n0.477502 0.462593 0.379401 F\n0.175467 0.750000 0.350935 F\n0.901899 0.037407 0.379401 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pd",
"F"
],
"chemical_system": "F-Pd",
"density": 1.8962732259375483,
"density_atomic": 0.027952414754817485,
"volume": 286.2006760478979,
"volume_molar": 21.544259459595022,
"formula_full": "Pd2 F6",
"formula_reduced": "PdF3",
"formula_anonymous": "AB3",
"energy": -25.654236320000003,
"energy_per_atom": -3.2067795400000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.88223632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5610393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.799000Z",
"spacegroup": 15
},
{
"id": "mp-1235216",
"created_at": "2022-09-04T14:46:28.387735Z",
"structure_string": "Li1 P4 Br12 O4\n1.0\n6.245338 -0.200571 0.000334\n-0.319880 10.744096 0.005798\n0.000094 0.005811 11.207146\nLi P Br O\n1 4 12 4\ndirect\n0.633041 0.795039 0.245137 Li\n0.387545 0.312027 0.244749 P\n0.610443 0.682591 0.745240 P\n0.902507 0.183918 0.745172 P\n0.092893 0.824842 0.245544 P\n0.821671 0.657501 0.590386 Br\n0.889084 0.007709 0.246484 Br\n0.331244 0.790125 0.410427 Br\n0.692243 0.153188 0.901342 Br\n0.189490 0.349320 0.401465 Br\n0.822476 0.657773 0.899817 Br\n0.385991 0.517449 0.745537 Br\n0.691840 0.150117 0.589595 Br\n0.110931 0.026848 0.747009 Br\n0.189785 0.352648 0.088677 Br\n0.331716 0.793191 0.080228 Br\n0.641796 0.463601 0.245974 Br\n0.507199 0.802320 0.745243 O\n0.019125 0.307708 0.743823 O\n0.469206 0.186149 0.243564 O\n0.915188 0.723436 0.244734 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"P",
"Br",
"O"
],
"chemical_system": "Br-Li-O-P",
"density": 2.5499390457387427,
"density_atomic": 0.027952072375470084,
"volume": 751.2859768647774,
"volume_molar": 21.544523350922827,
"formula_full": "Li1 P4 Br12 O4",
"formula_reduced": "LiP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -89.77815722,
"energy_per_atom": -4.275150343809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.62215722,
"band_gap": 0.5519,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.000565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.232000Z",
"spacegroup": 6
},
{
"id": "mp-17885",
"created_at": "2022-09-04T14:48:03.337658Z",
"structure_string": "Ba8 Ge8 Te20\n1.0\n9.364862 0.000000 0.000000\n0.000000 10.100318 0.000000\n0.000000 0.000000 13.619469\nBa Ge Te\n8 8 20\ndirect\n0.603423 0.919533 0.334292 Ba\n0.396577 0.419533 0.665708 Ba\n0.896577 0.919533 0.834292 Ba\n0.103423 0.419533 0.165708 Ba\n0.560121 0.436589 0.318098 Ba\n0.439879 0.936589 0.681902 Ba\n0.939879 0.436589 0.818098 Ba\n0.060121 0.936589 0.181902 Ba\n0.178445 0.730069 0.522328 Ge\n0.821555 0.230069 0.477672 Ge\n0.321555 0.730069 0.022328 Ge\n0.678445 0.230069 0.977672 Ge\n0.024423 0.563247 0.435054 Ge\n0.975577 0.063247 0.564946 Ge\n0.475577 0.563247 0.935054 Ge\n0.524423 0.063247 0.064946 Ge\n0.201229 0.364315 0.417001 Te\n0.798771 0.864315 0.582999 Te\n0.298771 0.364315 0.917001 Te\n0.701229 0.864315 0.082999 Te\n0.177886 0.973369 0.446482 Te\n0.822114 0.473369 0.553518 Te\n0.322114 0.973369 0.946482 Te\n0.677886 0.473369 0.053518 Te\n0.875955 0.656759 0.286583 Te\n0.124045 0.156759 0.713417 Te\n0.624045 0.656759 0.786583 Te\n0.375955 0.156759 0.213417 Te\n0.157619 0.701739 0.714815 Te\n0.842381 0.201739 0.285185 Te\n0.342381 0.701739 0.214815 Te\n0.657619 0.201739 0.785185 Te\n0.453476 0.681880 0.495394 Te\n0.546524 0.181880 0.504606 Te\n0.046524 0.681880 0.995394 Te\n0.953476 0.181880 0.004606 Te\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"Te"
],
"chemical_system": "Ba-Ge-Te",
"density": 5.454702368459805,
"density_atomic": 0.027945114657729135,
"volume": 1288.2394808869758,
"volume_molar": 21.54988746247416,
"formula_full": "Ba8 Ge8 Te20",
"formula_reduced": "Ba2Ge2Te5",
"formula_anonymous": "A2B2C5",
"energy": -154.33358223,
"energy_per_atom": -4.287043950833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.89358223,
"band_gap": 0.7633999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040846,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.035000Z",
"spacegroup": 33
},
{
"id": "mp-1209204",
"created_at": "2022-09-04T14:42:40.578798Z",
"structure_string": "Rb2 Zr12 C2 I28\n1.0\n7.415947 -8.078316 0.000000\n7.415947 8.078316 0.000000\n0.000000 0.000000 13.141104\nRb Zr C I\n2 12 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.372316 0.372316 0.405697 Zr\n0.627684 0.627684 0.594303 Zr\n0.127684 0.127684 0.905697 Zr\n0.872316 0.872316 0.094303 Zr\n0.959139 0.165545 0.105948 Zr\n0.040861 0.834455 0.894052 Zr\n0.540861 0.334455 0.605948 Zr\n0.665545 0.459139 0.394052 Zr\n0.459139 0.665545 0.394052 Zr\n0.334455 0.540861 0.605948 Zr\n0.834455 0.040861 0.894052 Zr\n0.165545 0.959139 0.105948 Zr\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n0.113653 0.361159 0.006182 I\n0.886347 0.638841 0.993818 I\n0.386347 0.138841 0.506182 I\n0.861159 0.613653 0.493818 I\n0.613653 0.861159 0.493818 I\n0.138841 0.386347 0.506182 I\n0.638841 0.886347 0.993818 I\n0.361159 0.113653 0.006182 I\n0.751116 0.248884 0.000000 I\n0.248884 0.751116 0.000000 I\n0.748884 0.251116 0.500000 I\n0.251116 0.748884 0.500000 I\n0.898375 0.398375 0.250000 I\n0.101625 0.601625 0.750000 I\n0.601625 0.101625 0.750000 I\n0.398375 0.898375 0.250000 I\n0.153144 0.153144 0.259188 I\n0.846856 0.846856 0.740812 I\n0.346856 0.346856 0.759188 I\n0.653144 0.653144 0.240812 I\n0.289131 0.535451 0.252979 I\n0.710869 0.464549 0.747021 I\n0.210869 0.964549 0.752979 I\n0.035451 0.789131 0.247021 I\n0.789131 0.035451 0.247021 I\n0.964549 0.210869 0.752979 I\n0.464549 0.710869 0.747021 I\n0.535451 0.289131 0.252979 I\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Zr",
"C",
"I"
],
"chemical_system": "C-I-Rb-Zr",
"density": 5.107537779920662,
"density_atomic": 0.027944952363004025,
"volume": 1574.5240653282005,
"volume_molar": 21.550012616849678,
"formula_full": "Rb2 Zr12 C2 I28",
"formula_reduced": "RbZr6CI14",
"formula_anonymous": "ABC6D14",
"energy": -221.39391043,
"energy_per_atom": -5.0316797825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.78191043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9884426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.497000Z",
"spacegroup": 64
},
{
"id": "mp-1204965",
"created_at": "2022-09-04T14:45:17.225031Z",
"structure_string": "Ba28 Ge24\n1.0\n8.201472 0.000000 0.000000\n0.000000 9.095072 0.000000\n0.000000 0.000000 24.946440\nBa Ge\n28 24\ndirect\n0.536328 0.317573 0.161573 Ba\n0.036328 0.182427 0.338427 Ba\n0.463672 0.682427 0.661573 Ba\n0.963672 0.817573 0.838427 Ba\n0.463672 0.682427 0.838427 Ba\n0.963672 0.817573 0.661573 Ba\n0.536328 0.317573 0.338427 Ba\n0.036328 0.182427 0.161573 Ba\n0.623285 0.184460 0.639599 Ba\n0.123285 0.315540 0.860401 Ba\n0.376715 0.815540 0.139599 Ba\n0.876715 0.684460 0.360401 Ba\n0.376715 0.815540 0.360401 Ba\n0.876715 0.684460 0.139599 Ba\n0.623285 0.184460 0.860401 Ba\n0.123285 0.315540 0.639599 Ba\n0.844612 0.323628 0.019154 Ba\n0.344612 0.176372 0.480846 Ba\n0.155388 0.676372 0.519154 Ba\n0.655388 0.823628 0.980846 Ba\n0.155388 0.676372 0.980846 Ba\n0.655388 0.823628 0.519154 Ba\n0.844612 0.323628 0.480846 Ba\n0.344612 0.176372 0.019154 Ba\n0.790020 0.467999 0.750000 Ba\n0.290020 0.032001 0.750000 Ba\n0.209980 0.532001 0.250000 Ba\n0.709980 0.967999 0.250000 Ba\n0.505595 0.465287 0.550562 Ge\n0.005595 0.034713 0.949438 Ge\n0.494405 0.534713 0.050562 Ge\n0.994405 0.965287 0.449438 Ge\n0.494405 0.534713 0.449438 Ge\n0.994405 0.965287 0.050562 Ge\n0.505595 0.465287 0.949438 Ge\n0.005595 0.034713 0.550562 Ge\n0.711062 0.025127 0.095220 Ge\n0.211062 0.474873 0.404780 Ge\n0.288938 0.974873 0.595220 Ge\n0.788938 0.525127 0.904780 Ge\n0.288938 0.974873 0.904780 Ge\n0.788938 0.525127 0.595220 Ge\n0.711062 0.025127 0.404780 Ge\n0.211062 0.474873 0.095220 Ge\n0.669843 0.915979 0.750000 Ge\n0.169843 0.584021 0.750000 Ge\n0.330157 0.084021 0.250000 Ge\n0.830157 0.415979 0.250000 Ge\n0.888904 0.112761 0.750000 Ge\n0.388904 0.387239 0.750000 Ge\n0.111096 0.887239 0.250000 Ge\n0.611096 0.612761 0.250000 Ge\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Ba",
"Ge"
],
"chemical_system": "Ba-Ge",
"density": 4.986996576276802,
"density_atomic": 0.027944530512974963,
"volume": 1860.8292587293893,
"volume_molar": 21.550337935374692,
"formula_full": "Ba28 Ge24",
"formula_reduced": "Ba7Ge6",
"formula_anonymous": "A6B7",
"energy": -191.17650388,
"energy_per_atom": -3.676471228461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.17650388,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.681000Z",
"spacegroup": 62
},
{
"id": "mp-676250",
"created_at": "2022-09-04T14:40:06.367768Z",
"structure_string": "Bi2 Te4 Pb1\n1.0\n14.255192 -2.257129 0.000000\n14.255192 2.257129 0.000000\n13.897805 0.000000 3.893092\nBi Te Pb\n2 4 1\ndirect\n0.427912 0.427912 0.427912 Bi\n0.572088 0.572088 0.572088 Bi\n0.134048 0.134048 0.134048 Te\n0.286679 0.286679 0.286679 Te\n0.713321 0.713321 0.713321 Te\n0.865952 0.865952 0.865952 Te\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Bi",
"Te",
"Pb"
],
"chemical_system": "Bi-Pb-Te",
"density": 7.526713326881914,
"density_atomic": 0.027941127407022464,
"volume": 250.5267557042342,
"volume_molar": 21.552962671386165,
"formula_full": "Bi2 Te4 Pb1",
"formula_reduced": "Bi2Te4Pb",
"formula_anonymous": "AB2C4",
"energy": -27.74019905,
"energy_per_atom": -3.9628855785714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.05219905,
"band_gap": 0.4945000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008859,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.317000Z",
"spacegroup": 166
},
{
"id": "mp-569030",
"created_at": "2022-09-04T14:47:38.834734Z",
"structure_string": "Be9 Cl18\n1.0\n5.761607 -9.979396 0.000000\n5.761607 9.979396 0.000000\n0.000000 0.000000 8.403696\nBe Cl\n9 18\ndirect\n0.705049 0.262540 0.025244 Be\n0.262540 0.705049 0.974756 Be\n0.557491 0.294951 0.358577 Be\n0.000000 0.411630 0.833333 Be\n0.294951 0.557491 0.641423 Be\n0.737460 0.442509 0.691910 Be\n0.411630 0.000000 0.166667 Be\n0.442509 0.737460 0.308090 Be\n0.588370 0.588370 0.500000 Be\n0.457534 0.537214 0.685651 Cl\n0.537214 0.457534 0.314349 Cl\n0.381307 0.142482 0.269274 Cl\n0.576130 0.276114 0.596303 Cl\n0.238825 0.857518 0.064059 Cl\n0.423870 0.699984 0.070364 Cl\n0.079679 0.542466 0.018984 Cl\n0.276114 0.576130 0.403697 Cl\n0.462786 0.920321 0.352317 Cl\n0.542466 0.079679 0.981016 Cl\n0.300016 0.723886 0.737031 Cl\n0.857518 0.238825 0.935941 Cl\n0.723886 0.300016 0.262969 Cl\n0.618693 0.761175 0.397393 Cl\n0.699984 0.423870 0.929636 Cl\n0.920321 0.462786 0.647683 Cl\n0.142482 0.381307 0.730726 Cl\n0.761175 0.618693 0.602607 Cl\n",
"nsites": 27,
"nelements": 2,
"elements": [
"Be",
"Cl"
],
"chemical_system": "Be-Cl",
"density": 1.23591608742555,
"density_atomic": 0.0279393016545242,
"volume": 966.3806323386721,
"volume_molar": 21.554371095115894,
"formula_full": "Be9 Cl18",
"formula_reduced": "BeCl2",
"formula_anonymous": "AB2",
"energy": -116.03004723,
"energy_per_atom": -4.297409156666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.97804723,
"band_gap": 6.3751,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.615000Z",
"spacegroup": 154
}
]
}