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=formation_energy&page=10233",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10231",
"results": [
{
"id": "mp-1095604",
"created_at": "2022-09-04T14:46:26.026060Z",
"structure_string": "Er4 Tc8\n1.0\n2.676708 -4.636194 0.000000\n2.676708 4.636194 0.000000\n0.000000 0.000000 8.867388\nEr Tc\n4 8\ndirect\n0.333333 0.666667 0.436276 Er\n0.666667 0.333333 0.563724 Er\n0.666667 0.333333 0.936276 Er\n0.333333 0.666667 0.063724 Er\n0.000000 0.000000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.828447 0.171553 0.250000 Tc\n0.828447 0.656895 0.250000 Tc\n0.343105 0.171553 0.250000 Tc\n0.171553 0.828447 0.750000 Tc\n0.171553 0.343105 0.750000 Tc\n0.656895 0.828447 0.750000 Tc\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Er",
"Tc"
],
"chemical_system": "Er-Tc",
"density": 10.963195706918206,
"density_atomic": 0.054524656855828676,
"volume": 220.0839160112422,
"volume_molar": 11.044802676930985,
"formula_full": "Er4 Tc8",
"formula_reduced": "ErTc2",
"formula_anonymous": "AB2",
"energy": -103.87575869,
"energy_per_atom": -8.656313224166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.87575869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0399069,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.860000Z",
"spacegroup": 194
},
{
"id": "mp-1096455",
"created_at": "2022-09-04T14:46:26.067152Z",
"structure_string": "Li1 Zr2 Pt1\n1.0\n-5.467634 5.519239 8.203847\n5.467634 -5.519239 8.203847\n5.467634 5.519239 -8.203847\nLi Zr Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.285505 0.285505 Zr\n0.000000 0.714495 0.714495 Zr\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zr",
"Pt"
],
"chemical_system": "Li-Pt-Zr",
"density": 0.6447016238314878,
"density_atomic": 0.004039278626333182,
"volume": 990.2758314127891,
"volume_molar": 149.08951119984616,
"formula_full": "Li1 Zr2 Pt1",
"formula_reduced": "LiZr2Pt",
"formula_anonymous": "ABC2",
"energy": -14.17945684,
"energy_per_atom": -3.54486421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.17945684,
"band_gap": 0.0019,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0124377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.260000Z",
"spacegroup": 71
},
{
"id": "mp-542733",
"created_at": "2022-09-04T14:46:25.910505Z",
"structure_string": "Ba4 Y8 Cu4 O20\n1.0\n5.716885 0.000000 0.000000\n0.000000 7.245917 0.000000\n0.000000 0.000000 12.281998\nBa Y Cu O\n4 8 4 20\ndirect\n0.750000 0.069839 0.095266 Ba\n0.250000 0.930161 0.904734 Ba\n0.250000 0.569839 0.404734 Ba\n0.750000 0.430161 0.595266 Ba\n0.250000 0.114367 0.287371 Y\n0.750000 0.885633 0.712629 Y\n0.750000 0.614367 0.212629 Y\n0.250000 0.385633 0.787371 Y\n0.250000 0.396644 0.074121 Y\n0.750000 0.603356 0.925879 Y\n0.750000 0.896644 0.425879 Y\n0.250000 0.103356 0.574121 Y\n0.750000 0.283722 0.339555 Cu\n0.250000 0.716278 0.660445 Cu\n0.250000 0.783722 0.160445 Cu\n0.750000 0.216278 0.839555 Cu\n0.506574 0.163292 0.432312 O\n0.006574 0.836708 0.567688 O\n0.493426 0.663292 0.067688 O\n0.993426 0.336708 0.932312 O\n0.493426 0.836708 0.567688 O\n0.993426 0.163292 0.432312 O\n0.506574 0.336708 0.932312 O\n0.006574 0.663292 0.067688 O\n0.504193 0.355878 0.228006 O\n0.004193 0.644122 0.771994 O\n0.495807 0.855878 0.271994 O\n0.995807 0.144122 0.728006 O\n0.495807 0.644122 0.771994 O\n0.995807 0.355878 0.228006 O\n0.504193 0.144122 0.728006 O\n0.004193 0.855878 0.271994 O\n0.250000 0.083838 0.100017 O\n0.750000 0.916162 0.899983 O\n0.750000 0.583838 0.399983 O\n0.250000 0.416162 0.600017 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Y",
"density": 5.988232704596349,
"density_atomic": 0.0707588339296276,
"volume": 508.77039658120134,
"volume_molar": 8.51079706314727,
"formula_full": "Ba4 Y8 Cu4 O20",
"formula_reduced": "BaY2CuO5",
"formula_anonymous": "ABC2D5",
"energy": -284.81685368,
"energy_per_atom": -7.9115792688888895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.07685368,
"band_gap": 0.0466999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9446791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.096000Z",
"spacegroup": 62
},
{
"id": "mp-1094307",
"created_at": "2022-09-04T14:46:25.912088Z",
"structure_string": "Sr4 Mg2\n1.0\n3.544616 5.675945 0.000000\n-3.544616 5.675945 0.000000\n0.000000 4.620777 6.450803\nSr Mg\n4 2\ndirect\n0.196144 0.460647 0.728495 Sr\n0.539353 0.803856 0.771505 Sr\n0.460647 0.196144 0.228495 Sr\n0.803856 0.539353 0.271505 Sr\n0.089185 0.910815 0.250000 Mg\n0.910815 0.089185 0.750000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.553105706764236,
"density_atomic": 0.02311533029633442,
"volume": 259.5679976483601,
"volume_molar": 26.052583643829564,
"formula_full": "Sr4 Mg2",
"formula_reduced": "Sr2Mg",
"formula_anonymous": "AB2",
"energy": -9.63047203,
"energy_per_atom": -1.6050786716666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.63047203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0117434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.441000Z",
"spacegroup": 15
},
{
"id": "mp-1016257",
"created_at": "2022-09-04T14:46:25.918413Z",
"structure_string": "Mg3 W1\n1.0\n2.854951 0.000000 0.000000\n0.000000 4.914685 0.000000\n0.000000 0.000000 5.394234\nMg W\n3 1\ndirect\n0.000000 0.000000 0.654382 Mg\n0.000000 0.500000 0.326867 Mg\n0.500000 0.500000 0.865095 Mg\n0.500000 0.000000 0.153657 W\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"W"
],
"chemical_system": "Mg-W",
"density": 5.633053536553452,
"density_atomic": 0.05284888912381651,
"volume": 75.68749440747257,
"volume_molar": 11.395018627337816,
"formula_full": "Mg3 W1",
"formula_reduced": "Mg3W",
"formula_anonymous": "AB3",
"energy": -15.96656208,
"energy_per_atom": -3.99164052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.96656208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.442000Z",
"spacegroup": 25
},
{
"id": "mp-1224807",
"created_at": "2022-09-04T14:46:25.924082Z",
"structure_string": "K2 Fe9 H18 S6 O43\n1.0\n3.716673 11.766961 0.000000\n-3.716673 11.766961 0.000000\n0.000000 4.121132 9.498728\nK Fe H S O\n2 9 18 6 43\ndirect\n0.333093 0.333093 0.667704 K\n0.666907 0.666907 0.332296 K\n0.331465 0.833446 0.165725 Fe\n0.000000 0.500000 0.500000 Fe\n0.668535 0.166554 0.834275 Fe\n0.500000 0.500000 0.500000 Fe\n0.165330 0.165330 0.833779 Fe\n0.834670 0.834670 0.166221 Fe\n0.166554 0.668535 0.834275 Fe\n0.833446 0.331465 0.165725 Fe\n0.500000 0.000000 0.500000 Fe\n0.852967 0.270652 0.425854 H\n0.518876 0.937865 0.760051 H\n0.185166 0.611286 0.092153 H\n0.993556 0.993556 0.711470 H\n0.658352 0.658352 0.038897 H\n0.325785 0.325785 0.371329 H\n0.270652 0.852967 0.425854 H\n0.937865 0.518876 0.760051 H\n0.611286 0.185166 0.092153 H\n0.147033 0.729348 0.574146 H\n0.814834 0.388714 0.907847 H\n0.481124 0.062135 0.239949 H\n0.006444 0.006444 0.288530 H\n0.674215 0.674215 0.628671 H\n0.341648 0.341648 0.961103 H\n0.729348 0.147033 0.574146 H\n0.388714 0.814834 0.907847 H\n0.062135 0.481124 0.239949 H\n0.128726 0.128726 0.563109 S\n0.795078 0.795078 0.897540 S\n0.461673 0.461673 0.231730 S\n0.871274 0.871274 0.436891 S\n0.538327 0.538327 0.768270 S\n0.204922 0.204922 0.102460 S\n0.001803 0.330641 0.498899 O\n0.668149 0.997083 0.834213 O\n0.334891 0.663304 0.168968 O\n0.112093 0.112093 0.717857 O\n0.777964 0.777964 0.053202 O\n0.444001 0.444001 0.387935 O\n0.330641 0.001803 0.498899 O\n0.997083 0.668149 0.834213 O\n0.663304 0.334891 0.168968 O\n0.998197 0.669359 0.501101 O\n0.665109 0.336696 0.831032 O\n0.331851 0.002917 0.165787 O\n0.887907 0.887907 0.282143 O\n0.555999 0.555999 0.612065 O\n0.222036 0.222036 0.946798 O\n0.669359 0.998197 0.501101 O\n0.336696 0.665109 0.831032 O\n0.002917 0.331851 0.165787 O\n0.744586 0.366016 0.372498 O\n0.411441 0.032566 0.705869 O\n0.079641 0.695853 0.039203 O\n0.950617 0.950617 0.782031 O\n0.618213 0.618213 0.120347 O\n0.285597 0.285597 0.452603 O\n0.366016 0.744586 0.372498 O\n0.032566 0.411441 0.705869 O\n0.695853 0.079641 0.039203 O\n0.255414 0.633984 0.627502 O\n0.920359 0.304147 0.960797 O\n0.588559 0.967434 0.294131 O\n0.049383 0.049383 0.217969 O\n0.714403 0.714403 0.547397 O\n0.381787 0.381787 0.879653 O\n0.633984 0.255414 0.627502 O\n0.304147 0.920359 0.960797 O\n0.967434 0.588559 0.294131 O\n0.071926 0.071926 0.535437 O\n0.738429 0.738429 0.869245 O\n0.405148 0.405148 0.203115 O\n0.928074 0.928074 0.464563 O\n0.594852 0.594852 0.796885 O\n0.261571 0.261571 0.130755 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"K",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-K-O-S",
"density": 2.9566083606373703,
"density_atomic": 0.09388160130876022,
"volume": 830.8337194150705,
"volume_molar": 6.414612315989615,
"formula_full": "K2 Fe9 H18 S6 O43",
"formula_reduced": "K2Fe9H18S6O43",
"formula_anonymous": "A2B6C9D18E43",
"energy": -501.90222107,
"energy_per_atom": -6.4346438598717945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.05722107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.7093657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.170000Z",
"spacegroup": 12
},
{
"id": "mp-1523019",
"created_at": "2022-09-04T14:46:25.927545Z",
"structure_string": "Sr8 Tb4 Hf4 O24\n1.0\n8.498220 0.000000 0.000000\n0.000000 8.498220 -0.000000\n0.000000 0.000000 8.498220\nSr Tb Hf O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.250000 0.750000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.750000 0.750000 Hf\n0.750000 0.250000 0.250000 Hf\n0.250000 0.750000 0.250000 Hf\n0.250000 0.250000 0.750000 Hf\n0.214855 0.292116 0.510487 O\n0.214855 0.707884 0.489513 O\n0.785145 0.292116 0.489513 O\n0.785145 0.707884 0.510487 O\n0.292116 0.510487 0.214855 O\n0.707884 0.489513 0.214855 O\n0.292116 0.489513 0.785145 O\n0.707884 0.510487 0.785145 O\n0.510487 0.214855 0.292116 O\n0.489513 0.214855 0.707884 O\n0.489513 0.785145 0.292116 O\n0.510487 0.785145 0.707884 O\n0.285145 0.207884 0.989513 O\n0.285145 0.792116 0.010487 O\n0.714855 0.207884 0.010487 O\n0.714855 0.792116 0.989513 O\n0.207884 0.989513 0.285145 O\n0.792116 0.010487 0.285145 O\n0.207884 0.010487 0.714855 O\n0.792116 0.989513 0.714855 O\n0.989513 0.285145 0.207884 O\n0.010487 0.285145 0.792116 O\n0.010487 0.714855 0.207884 O\n0.989513 0.714855 0.792116 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Tb",
"Hf",
"O"
],
"chemical_system": "Hf-O-Sr-Tb",
"density": 6.587096932967948,
"density_atomic": 0.06517425595803483,
"volume": 613.7392657885603,
"volume_molar": 9.240060621294406,
"formula_full": "Sr8 Tb4 Hf4 O24",
"formula_reduced": "Sr2TbHfO6",
"formula_anonymous": "ABC2D6",
"energy": -328.78948886,
"energy_per_atom": -8.2197372215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.30148886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.0000012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.555000Z",
"spacegroup": 201
},
{
"id": "mp-1097566",
"created_at": "2022-09-04T14:46:25.930235Z",
"structure_string": "Ca1 Hg1 Pd2\n1.0\n-5.215000 6.081933 8.598564\n5.215000 -6.081933 8.598564\n5.215000 6.081933 -8.598564\nCa Hg Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Hg\n0.000000 0.239340 0.239340 Pd\n0.000000 0.760660 0.760660 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Hg",
"Pd"
],
"chemical_system": "Ca-Hg-Pd",
"density": 0.6903227503064493,
"density_atomic": 0.0036667232098330496,
"volume": 1090.8922684082622,
"volume_molar": 164.23766985875642,
"formula_full": "Ca1 Hg1 Pd2",
"formula_reduced": "CaHgPd2",
"formula_anonymous": "ABC2",
"energy": -8.66870054,
"energy_per_atom": -2.167175135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.66870054,
"band_gap": 0.2909999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.487000Z",
"spacegroup": 71
},
{
"id": "mp-1195446",
"created_at": "2022-09-04T14:46:25.931215Z",
"structure_string": "Co2 H48 C12 Br4 N8 O12\n1.0\n5.133341 -7.489658 0.000000\n5.133341 7.489658 0.000000\n0.000000 0.000000 14.914326\nCo H C Br N O\n2 48 12 4 8 12\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.408889 0.631208 0.391678 H\n0.368792 0.591111 0.608322 H\n0.408889 0.631208 0.108322 H\n0.368792 0.591111 0.891678 H\n0.591111 0.368792 0.608322 H\n0.631208 0.408889 0.391678 H\n0.591111 0.368792 0.891678 H\n0.631208 0.408889 0.108322 H\n0.446108 0.837998 0.399060 H\n0.162002 0.553892 0.600940 H\n0.446108 0.837998 0.100940 H\n0.162002 0.553892 0.899060 H\n0.553892 0.162002 0.600940 H\n0.837998 0.446108 0.399060 H\n0.553892 0.162002 0.899060 H\n0.837998 0.446108 0.100940 H\n0.540839 0.748514 0.476048 H\n0.251486 0.459161 0.523952 H\n0.540839 0.748514 0.023952 H\n0.251486 0.459161 0.976048 H\n0.459161 0.251486 0.523952 H\n0.748514 0.540839 0.476048 H\n0.459161 0.251486 0.976048 H\n0.748514 0.540839 0.023952 H\n0.660687 0.040231 0.250000 H\n0.959769 0.339313 0.750000 H\n0.339313 0.959769 0.750000 H\n0.040231 0.660687 0.250000 H\n0.843542 0.136589 0.250000 H\n0.863411 0.156458 0.750000 H\n0.156458 0.863411 0.750000 H\n0.136589 0.843542 0.250000 H\n0.823702 0.928771 0.347907 H\n0.071229 0.176298 0.652093 H\n0.823702 0.928771 0.152093 H\n0.071229 0.176298 0.847907 H\n0.176298 0.071229 0.652093 H\n0.928771 0.823702 0.347907 H\n0.176298 0.071229 0.847907 H\n0.928771 0.823702 0.152093 H\n0.240112 0.135752 0.372886 H\n0.864248 0.759888 0.627114 H\n0.240112 0.135752 0.127114 H\n0.864248 0.759888 0.872886 H\n0.759888 0.864248 0.627114 H\n0.135752 0.240112 0.372886 H\n0.759888 0.864248 0.872886 H\n0.135752 0.240112 0.127114 H\n0.432659 0.731530 0.437743 C\n0.268470 0.567341 0.562257 C\n0.432659 0.731530 0.062257 C\n0.268470 0.567341 0.937743 C\n0.567341 0.268470 0.562257 C\n0.731530 0.432659 0.437743 C\n0.567341 0.268470 0.937743 C\n0.731530 0.432659 0.062257 C\n0.213661 0.786339 0.500000 C\n0.213661 0.786339 0.000000 C\n0.786339 0.213661 0.500000 C\n0.786339 0.213661 0.000000 C\n0.396872 0.077083 0.250000 Br\n0.922917 0.603128 0.750000 Br\n0.603128 0.922917 0.750000 Br\n0.077083 0.396872 0.250000 Br\n0.300296 0.699704 0.500000 N\n0.300296 0.699704 0.000000 N\n0.699704 0.300296 0.500000 N\n0.699704 0.300296 0.000000 N\n0.135288 0.864712 0.500000 N\n0.135288 0.864712 0.000000 N\n0.864712 0.135288 0.500000 N\n0.864712 0.135288 0.000000 N\n0.869667 0.869667 0.387861 O\n0.130333 0.130333 0.612139 O\n0.869667 0.869667 0.112139 O\n0.130333 0.130333 0.887861 O\n0.171828 0.171828 0.411855 O\n0.828172 0.828172 0.588145 O\n0.171828 0.171828 0.088145 O\n0.828172 0.828172 0.911855 O\n0.764582 0.027965 0.250000 O\n0.972035 0.235418 0.750000 O\n0.235418 0.972035 0.750000 O\n0.027965 0.764582 0.250000 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Co-H-N-O",
"density": 1.3524401577789782,
"density_atomic": 0.07498989096170093,
"volume": 1146.821243464965,
"volume_molar": 8.030603435702615,
"formula_full": "Co2 H48 C12 Br4 N8 O12",
"formula_reduced": "CoH24C6Br2(N2O3)2",
"formula_anonymous": "AB2C4D6E6F24",
"energy": -475.34367562,
"energy_per_atom": -5.527252042093023,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.79967562,
"band_gap": 2.5201,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9993659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.167000Z",
"spacegroup": 63
},
{
"id": "mp-1095767",
"created_at": "2022-09-04T14:46:58.738599Z",
"structure_string": "Mg2 Hg1 Pb1\n1.0\n-5.579237 6.044697 9.049839\n5.579237 -6.044697 9.049839\n5.579237 6.044697 -9.049839\nMg Hg Pb\n2 1 1\ndirect\n0.000000 0.249307 0.249307 Mg\n0.000000 0.750693 0.750693 Mg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Hg",
"Pb"
],
"chemical_system": "Hg-Mg-Pb",
"density": 0.6207897572676656,
"density_atomic": 0.0032764971971288833,
"volume": 1220.8159382846734,
"volume_molar": 183.79813556004441,
"formula_full": "Mg2 Hg1 Pb1",
"formula_reduced": "Mg2HgPb",
"formula_anonymous": "ABC2",
"energy": -3.2177466,
"energy_per_atom": -0.80443665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.2177466,
"band_gap": 0.3986999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.336000Z",
"spacegroup": 71
},
{
"id": "mp-1220583",
"created_at": "2022-09-04T14:46:25.933620Z",
"structure_string": "Nb5 V3 S20\n1.0\n3.376701 9.089389 0.000000\n-3.376701 9.089389 0.000000\n0.000000 4.878497 9.179525\nNb V S\n5 3 20\ndirect\n0.330754 0.836435 0.865068 Nb\n0.836435 0.330754 0.865068 Nb\n0.164135 0.164135 0.138269 Nb\n0.664686 0.664686 0.138966 Nb\n0.799338 0.799338 0.588018 Nb\n0.297165 0.297165 0.596788 V\n0.687800 0.224881 0.400048 V\n0.224881 0.687800 0.400048 V\n0.964977 0.964977 0.979939 S\n0.466376 0.466376 0.978435 S\n0.532162 0.032431 0.023006 S\n0.032431 0.532162 0.023006 S\n0.128593 0.617282 0.653316 S\n0.617282 0.128593 0.653316 S\n0.378110 0.378110 0.344415 S\n0.885326 0.885326 0.336322 S\n0.022298 0.022298 0.756006 S\n0.524385 0.524385 0.754984 S\n0.475054 0.975890 0.246691 S\n0.975890 0.475054 0.246691 S\n0.312566 0.811534 0.135034 S\n0.811534 0.312566 0.135034 S\n0.187369 0.187369 0.866416 S\n0.685092 0.685092 0.870511 S\n0.444028 0.954790 0.594858 S\n0.954790 0.444028 0.594858 S\n0.045236 0.045236 0.403811 S\n0.551306 0.551306 0.411079 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"V",
"S"
],
"chemical_system": "Nb-S-V",
"density": 3.7091874737051973,
"density_atomic": 0.04969131958720598,
"volume": 563.4786967341707,
"volume_molar": 12.119100096409031,
"formula_full": "Nb5 V3 S20",
"formula_reduced": "Nb5V3S20",
"formula_anonymous": "A3B5C20",
"energy": -193.60102225,
"energy_per_atom": -6.914322223214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.54102225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0919425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.349000Z",
"spacegroup": 8
},
{
"id": "mp-1516876",
"created_at": "2022-09-04T14:46:25.934204Z",
"structure_string": "Sr1 Ca1 Nb1 V1 O6\n1.0\n0.000000 -3.994303 -3.994303\n3.994303 -0.000000 -3.994303\n3.994303 -3.994303 0.000000\nSr Ca Nb V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 -0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 V\n0.749315 0.250685 0.250685 O\n0.250685 0.749315 0.749315 O\n0.749315 0.250685 0.749315 O\n0.250685 0.749315 0.250685 O\n0.749315 0.749315 0.250685 O\n0.250685 0.250685 0.749315 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nb",
"V",
"O"
],
"chemical_system": "Ca-Nb-O-Sr-V",
"density": 4.788542952785852,
"density_atomic": 0.07845976170945008,
"volume": 127.4538665696145,
"volume_molar": 7.6754512488847695,
"formula_full": "Sr1 Ca1 Nb1 V1 O6",
"formula_reduced": "SrCaNbVO6",
"formula_anonymous": "ABCDE6",
"energy": -83.1537372,
"energy_per_atom": -8.31537372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.3317372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.452000Z",
"spacegroup": 216
}
]
}