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{
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"results": [
{
"id": "mp-1113451",
"created_at": "2022-09-04T14:45:55.483814Z",
"structure_string": "Cs2 Sc1 Ag1 Br6\n1.0\n0.000000 5.582014 5.582014\n5.582014 0.000000 5.582014\n5.582014 5.582014 0.000000\nCs Sc Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.760054 0.239946 0.239946 Br\n0.239946 0.239946 0.760054 Br\n0.239946 0.760054 0.760054 Br\n0.239946 0.760054 0.239946 Br\n0.760054 0.239946 0.760054 Br\n0.760054 0.760054 0.239946 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ag",
"Br"
],
"chemical_system": "Ag-Br-Cs-Sc",
"density": 4.286977605502238,
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"volume": 347.85861207538045,
"volume_molar": 20.94853526496177,
"formula_full": "Cs2 Sc1 Ag1 Br6",
"formula_reduced": "Cs2ScAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.15614625,
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"updated_at": "2021-11-28T01:37:11.609000Z",
"spacegroup": 225
},
{
"id": "mp-1112334",
"created_at": "2022-09-04T14:45:31.679013Z",
"structure_string": "Cs2 Ta1 Ag1 Br6\n1.0\n0.000000 5.546797 5.546797\n5.546797 0.000000 5.546797\n5.546797 5.546797 0.000000\nCs Ta Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ag\n0.738956 0.261044 0.261044 Br\n0.261044 0.261044 0.738956 Br\n0.261044 0.738956 0.738956 Br\n0.261044 0.738956 0.261044 Br\n0.738956 0.261044 0.738956 Br\n0.738956 0.738956 0.261044 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ta",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Cs-Ta",
"density": 5.0307673999421425,
"density_atomic": 0.029298351723825753,
"volume": 341.31612912093914,
"volume_molar": 20.554537732246306,
"formula_full": "Cs2 Ta1 Ag1 Br6",
"formula_reduced": "Cs2TaAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.9091954,
"energy_per_atom": -3.99091954,
"energy_above_hull": null,
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"energy_uncorrected": -36.7051954,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.994000Z",
"spacegroup": 225
},
{
"id": "mp-1113444",
"created_at": "2022-09-04T14:46:17.830474Z",
"structure_string": "Cs2 Tl1 Ag1 Br6\n1.0\n0.000000 5.661343 5.661343\n5.661343 0.000000 5.661343\n5.661343 5.661343 0.000000\nCs Tl Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n0.748074 0.251926 0.251926 Br\n0.251926 0.251926 0.748074 Br\n0.251926 0.748074 0.748074 Br\n0.251926 0.748074 0.251926 Br\n0.748074 0.251926 0.748074 Br\n0.748074 0.748074 0.251926 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Cs-Tl",
"density": 4.8387756906704125,
"density_atomic": 0.02755570967214504,
"volume": 362.90119612156457,
"volume_molar": 21.85442085016428,
"formula_full": "Cs2 Tl1 Ag1 Br6",
"formula_reduced": "Cs2TlAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -30.36877036,
"energy_per_atom": -3.036877036,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -27.16477036,
"band_gap": 0.0,
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"total_magnetization": 0.0017424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.643000Z",
"spacegroup": 225
},
{
"id": "mp-1112323",
"created_at": "2022-09-04T14:40:08.041344Z",
"structure_string": "Cs2 Y1 Ag1 Br6\n1.0\n0.000000 5.702676 5.702676\n5.702676 0.000000 5.702676\n5.702676 5.702676 0.000000\nCs Y Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.746122 0.253878 0.253878 Br\n0.253878 0.253878 0.746122 Br\n0.253878 0.746122 0.746122 Br\n0.253878 0.746122 0.253878 Br\n0.746122 0.253878 0.746122 Br\n0.746122 0.746122 0.253878 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Y",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Cs-Y",
"density": 4.21733441208544,
"density_atomic": 0.02696087056062031,
"volume": 370.9079043837048,
"volume_molar": 22.336596091952913,
"formula_full": "Cs2 Y1 Ag1 Br6",
"formula_reduced": "Cs2YAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.99396956,
"energy_per_atom": -3.9993969559999996,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -36.78996956,
"band_gap": 3.335,
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"is_magnetic": false,
"total_magnetization": 0.000402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.899000Z",
"spacegroup": 225
},
{
"id": "mp-1212706",
"created_at": "2022-09-04T14:44:23.897606Z",
"structure_string": "Fe4 Ag4 Br16\n1.0\n7.277200 0.000000 0.000000\n0.000000 7.694105 0.000000\n0.000000 0.724409 14.334732\nFe Ag Br\n4 4 16\ndirect\n0.175552 0.707951 0.600067 Fe\n0.824448 0.292049 0.399933 Fe\n0.675552 0.292049 0.899933 Fe\n0.324448 0.707951 0.100067 Fe\n0.485705 0.844403 0.865019 Ag\n0.514295 0.155597 0.134981 Ag\n0.985705 0.155597 0.634981 Ag\n0.014295 0.844403 0.365019 Ag\n0.186196 0.440164 0.686652 Br\n0.813804 0.559836 0.313348 Br\n0.686196 0.559836 0.813348 Br\n0.313804 0.440164 0.186652 Br\n0.320164 0.926391 0.687003 Br\n0.679836 0.073609 0.312997 Br\n0.820164 0.073609 0.812997 Br\n0.179836 0.926391 0.187003 Br\n0.179807 0.691749 0.954033 Br\n0.820193 0.308251 0.045967 Br\n0.679807 0.308251 0.545967 Br\n0.320193 0.691749 0.454033 Br\n0.870377 0.809495 0.572145 Br\n0.129623 0.190505 0.427855 Br\n0.370377 0.190505 0.927855 Br\n0.629623 0.809495 0.072145 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Fe",
"density": 3.999817027458791,
"density_atomic": 0.02990193163821975,
"volume": 802.6237331545472,
"volume_molar": 20.139637909889007,
"formula_full": "Fe4 Ag4 Br16",
"formula_reduced": "FeAgBr4",
"formula_anonymous": "ABC4",
"energy": -90.98012281,
"energy_per_atom": -3.7908384504166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -82.43612281,
"band_gap": 0.0,
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"total_magnetization": 20.0039423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.377000Z",
"spacegroup": 14
},
{
"id": "mp-1112470",
"created_at": "2022-09-04T14:47:57.946579Z",
"structure_string": "K2 Ga1 Ag1 Br6\n1.0\n0.000000 5.410677 5.410677\n5.410677 0.000000 5.410677\n5.410677 5.410677 0.000000\nK Ga Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.760820 0.239180 0.239180 Br\n0.239180 0.239180 0.760820 Br\n0.239180 0.760820 0.760820 Br\n0.239180 0.760820 0.239180 Br\n0.760820 0.239180 0.760820 Br\n0.760820 0.760820 0.239180 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ga",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Ga-K",
"density": 3.8536897192378468,
"density_atomic": 0.031565682083224446,
"volume": 316.79974390017986,
"volume_molar": 19.078126504988347,
"formula_full": "K2 Ga1 Ag1 Br6",
"formula_reduced": "K2GaAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.572084360000005,
"energy_per_atom": -3.1572084360000003,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -28.36808436,
"band_gap": 0.0236,
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"total_magnetization": 0.0020549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.917000Z",
"spacegroup": 225
},
{
"id": "mp-1111537",
"created_at": "2022-09-04T14:39:45.123304Z",
"structure_string": "Na2 Ga1 Ag1 Br6\n1.0\n0.000000 5.367022 5.367022\n5.367022 0.000000 5.367022\n5.367022 5.367022 0.000000\nNa Ga Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.760163 0.239837 0.239837 Br\n0.239837 0.239837 0.760163 Br\n0.239837 0.760163 0.760163 Br\n0.239837 0.760163 0.239837 Br\n0.760163 0.239837 0.760163 Br\n0.760163 0.760163 0.239837 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Ga",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Ga-Na",
"density": 3.775470227770617,
"density_atomic": 0.03234222378570562,
"volume": 309.19333396053383,
"volume_molar": 18.62005779164023,
"formula_full": "Na2 Ga1 Ag1 Br6",
"formula_reduced": "Na2GaAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -30.11525403,
"energy_per_atom": -3.011525403,
"energy_above_hull": null,
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"band_gap": 0.0426,
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"updated_at": "2021-11-28T01:34:38.917000Z",
"spacegroup": 225
},
{
"id": "mp-1111731",
"created_at": "2022-09-04T14:41:22.127625Z",
"structure_string": "Rb2 Ga1 Ag1 Br6\n1.0\n0.000000 5.444153 5.444153\n5.444153 0.000000 5.444153\n5.444153 5.444153 0.000000\nRb Ga Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.761427 0.238573 0.238573 Br\n0.238573 0.238573 0.761427 Br\n0.238573 0.761427 0.761427 Br\n0.238573 0.761427 0.238573 Br\n0.761427 0.238573 0.761427 Br\n0.761427 0.761427 0.238573 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Ga",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Ga-Rb",
"density": 4.260226271088935,
"density_atomic": 0.03098696478439726,
"volume": 322.7163444234867,
"volume_molar": 19.43443251670878,
"formula_full": "Rb2 Ga1 Ag1 Br6",
"formula_reduced": "Rb2GaAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.62571743,
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"updated_at": "2021-11-28T01:35:10.524000Z",
"spacegroup": 225
},
{
"id": "mp-1214970",
"created_at": "2022-09-04T14:42:18.987072Z",
"structure_string": "Ag24 Ge4 S16 Br8\n1.0\n6.607961 0.000000 0.000000\n0.000000 7.832097 0.000000\n0.000000 0.000000 23.409447\nAg Ge S Br\n24 4 16 8\ndirect\n0.469087 0.250000 0.643975 Ag\n0.530913 0.750000 0.356025 Ag\n0.030913 0.750000 0.143975 Ag\n0.969087 0.250000 0.856025 Ag\n0.095534 0.043546 0.280777 Ag\n0.904466 0.956454 0.719223 Ag\n0.404466 0.956454 0.780777 Ag\n0.904466 0.543546 0.719223 Ag\n0.595534 0.043546 0.219223 Ag\n0.095534 0.456454 0.280777 Ag\n0.595534 0.456454 0.219223 Ag\n0.404466 0.543546 0.780777 Ag\n0.001932 0.064671 0.427895 Ag\n0.998068 0.935329 0.572105 Ag\n0.498068 0.935329 0.927895 Ag\n0.998068 0.564671 0.572105 Ag\n0.501932 0.064671 0.072105 Ag\n0.001932 0.435329 0.427895 Ag\n0.501932 0.435329 0.072105 Ag\n0.498068 0.564671 0.927895 Ag\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.003685 0.250000 0.130896 Ge\n0.996315 0.750000 0.869104 Ge\n0.496315 0.750000 0.630896 Ge\n0.503685 0.250000 0.369104 Ge\n0.187753 0.250000 0.047552 S\n0.812247 0.750000 0.952448 S\n0.312247 0.750000 0.547552 S\n0.687753 0.250000 0.452448 S\n0.313443 0.011853 0.372375 S\n0.686557 0.988147 0.627625 S\n0.186557 0.988147 0.872375 S\n0.686557 0.511853 0.627625 S\n0.813443 0.011853 0.127625 S\n0.313443 0.488147 0.372375 S\n0.813443 0.488147 0.127625 S\n0.186557 0.511853 0.872375 S\n0.215524 0.250000 0.205110 S\n0.784476 0.750000 0.794890 S\n0.284476 0.750000 0.705110 S\n0.715524 0.250000 0.294890 S\n0.169559 0.250000 0.540937 Br\n0.830441 0.750000 0.459063 Br\n0.330441 0.750000 0.040937 Br\n0.669559 0.250000 0.959063 Br\n0.133615 0.250000 0.708639 Br\n0.866385 0.750000 0.291361 Br\n0.366385 0.750000 0.208639 Br\n0.633615 0.250000 0.791361 Br\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ag",
"Ge",
"S",
"Br"
],
"chemical_system": "Ag-Br-Ge-S",
"density": 5.525826719757256,
"density_atomic": 0.04292068657348178,
"volume": 1211.5370035140072,
"volume_molar": 14.030858405980704,
"formula_full": "Ag24 Ge4 S16 Br8",
"formula_reduced": "Ag6Ge(S2Br)2",
"formula_anonymous": "AB2C4D6",
"energy": -189.84313268,
"energy_per_atom": -3.6508294746153847,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -177.52313268,
"band_gap": 0.5586,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.773000Z",
"spacegroup": 62
},
{
"id": "mp-1229184",
"created_at": "2022-09-04T14:42:24.708946Z",
"structure_string": "Ag4 Hg6 P8 Br6\n1.0\n-5.769889 3.331247 5.953456\n-0.177134 -6.226304 5.530314\n5.303570 3.266554 5.530314\nAg Hg P Br\n4 6 8 6\ndirect\n0.512522 0.508485 0.988305 Ag\n0.487478 0.011695 0.491515 Ag\n0.681230 0.658648 0.647775 Ag\n0.318770 0.352225 0.341352 Ag\n0.770032 0.765609 0.133991 Hg\n0.768473 0.129949 0.764669 Hg\n0.118226 0.751696 0.752558 Hg\n0.231527 0.235331 0.870051 Hg\n0.229968 0.866009 0.234391 Hg\n0.881774 0.247442 0.248304 Hg\n0.936468 0.936031 0.935401 P\n0.063532 0.064599 0.063969 P\n0.577960 0.580654 0.253637 P\n0.578685 0.254006 0.580683 P\n0.281872 0.562511 0.561943 P\n0.421315 0.419317 0.745994 P\n0.422040 0.746363 0.419346 P\n0.718128 0.438057 0.437489 P\n0.461104 0.857978 0.851680 Br\n0.857915 0.868930 0.455359 Br\n0.857277 0.460017 0.863313 Br\n0.538896 0.148320 0.142022 Br\n0.142723 0.136687 0.539983 Br\n0.142085 0.544641 0.131070 Br\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"P",
"Br"
],
"chemical_system": "Ag-Br-Hg-P",
"density": 6.570153484316474,
"density_atomic": 0.040199074029371194,
"volume": 597.0286773885526,
"volume_molar": 14.980794720793721,
"formula_full": "Ag4 Hg6 P8 Br6",
"formula_reduced": "Ag2Hg3P4Br3",
"formula_anonymous": "A2B3C3D4",
"energy": -74.57998504999999,
"energy_per_atom": -3.107499377083333,
"energy_above_hull": null,
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"energy_uncorrected": -71.37598505,
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"total_magnetization": 0.0004591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.166000Z",
"spacegroup": 5
},
{
"id": "mp-571425",
"created_at": "2022-09-04T14:47:10.769011Z",
"structure_string": "Ag2 Hg7 P8 Br6\n1.0\n5.555512 6.559642 0.000000\n-5.555512 6.559642 0.000000\n0.000000 1.646565 8.111740\nAg Hg P Br\n2 7 8 6\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.367021 0.732828 0.235348 Hg\n0.273598 0.273598 0.133293 Hg\n0.732828 0.367021 0.235348 Hg\n0.632979 0.267172 0.764652 Hg\n0.000000 0.000000 0.000000 Hg\n0.726402 0.726402 0.866707 Hg\n0.267172 0.632979 0.764652 Hg\n0.075714 0.762602 0.575216 P\n0.913439 0.913439 0.744096 P\n0.562618 0.562618 0.067792 P\n0.924286 0.237398 0.424784 P\n0.086561 0.086561 0.255904 P\n0.762602 0.075714 0.575216 P\n0.237398 0.924286 0.424784 P\n0.437382 0.437382 0.932208 P\n0.049860 0.638154 0.146820 Br\n0.354716 0.354716 0.456952 Br\n0.645284 0.645284 0.543048 Br\n0.638154 0.049860 0.146820 Br\n0.361846 0.950140 0.853180 Br\n0.950140 0.361846 0.853180 Br\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"P",
"Br"
],
"chemical_system": "Ag-Br-Hg-P",
"density": 6.592176645910806,
"density_atomic": 0.038902686227856996,
"volume": 591.2188136646055,
"volume_molar": 15.480012677602025,
"formula_full": "Ag2 Hg7 P8 Br6",
"formula_reduced": "Ag2Hg7(P4Br3)2",
"formula_anonymous": "A2B6C7D8",
"energy": -69.20244878999999,
"energy_per_atom": -3.0088021213043477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.99844879,
"band_gap": 0.7716000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.545000Z",
"spacegroup": 12
},
{
"id": "mp-560067",
"created_at": "2022-09-04T14:41:15.784633Z",
"structure_string": "Ag4 Hg4 S4 Br4\n1.0\n4.677544 0.000000 0.000000\n0.000000 9.804695 0.000000\n0.000000 0.000000 9.963082\nAg Hg S Br\n4 4 4 4\ndirect\n0.000000 0.209328 0.415212 Ag\n0.000000 0.790672 0.584788 Ag\n0.000000 0.209328 0.084788 Ag\n0.000000 0.790672 0.915212 Ag\n0.500000 0.229300 0.750000 Hg\n0.500000 0.770700 0.250000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.254252 0.991671 S\n0.500000 0.745748 0.008329 S\n0.500000 0.745748 0.491671 S\n0.500000 0.254252 0.508329 S\n0.000000 0.012433 0.750000 Br\n0.000000 0.535219 0.750000 Br\n0.000000 0.464781 0.250000 Br\n0.000000 0.987567 0.250000 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"S",
"Br"
],
"chemical_system": "Ag-Br-Hg-S",
"density": 6.111590113044165,
"density_atomic": 0.03501662684136063,
"volume": 456.92579335201015,
"volume_molar": 17.197946527752986,
"formula_full": "Ag4 Hg4 S4 Br4",
"formula_reduced": "AgHgSBr",
"formula_anonymous": "ABCD",
"energy": -44.41661354,
"energy_per_atom": -2.77603834625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.26861354,
"band_gap": 1.2604,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001845,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.686000Z",
"spacegroup": 51
}
]
}