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{
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"results": [
{
"id": "mp-8278",
"created_at": "2022-09-04T14:44:17.773440Z",
"structure_string": "Ba1 Mg2 P2\n1.0\n2.195302 -3.802374 0.000000\n2.195302 3.802374 0.000000\n0.000000 0.000000 7.620548\nBa Mg P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.376927 Mg\n0.333333 0.666667 0.623073 Mg\n0.666667 0.333333 0.723244 P\n0.333333 0.666667 0.276756 P\n",
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{
"id": "mp-978272",
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"structure_string": "Mg3 Br1\n1.0\n-2.176078 2.176078 5.373437\n2.176078 -2.176078 5.373437\n2.176078 2.176078 -5.373437\nMg Br\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n0.000000 0.000000 0.000000 Br\n",
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"updated_at": "2021-11-28T01:34:27.013000Z",
"spacegroup": 139
},
{
"id": "mp-28486",
"created_at": "2022-09-04T14:43:20.138553Z",
"structure_string": "Cs4 Ni6 S8\n1.0\n2.945814 -5.102300 0.000000\n2.945814 5.102300 0.000000\n0.000000 0.000000 15.236184\nCs Ni S\n4 6 8\ndirect\n0.333333 0.666667 0.909193 Cs\n0.666667 0.333333 0.409193 Cs\n0.666667 0.333333 0.090807 Cs\n0.333333 0.666667 0.590807 Cs\n0.166486 0.833514 0.250000 Ni\n0.833514 0.667028 0.750000 Ni\n0.833514 0.166486 0.750000 Ni\n0.166486 0.332972 0.250000 Ni\n0.332972 0.166486 0.750000 Ni\n0.667028 0.833514 0.250000 Ni\n0.333333 0.666667 0.343463 S\n0.666667 0.333333 0.843463 S\n0.666667 0.333333 0.656537 S\n0.333333 0.666667 0.156537 S\n0.000000 0.000000 0.657111 S\n0.000000 0.000000 0.157111 S\n0.000000 0.000000 0.842889 S\n0.000000 0.000000 0.342889 S\n",
"nsites": 18,
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"elements": [
"Cs",
"Ni",
"S"
],
"chemical_system": "Cs-Ni-S",
"density": 4.1342006036417915,
"density_atomic": 0.03930022063815999,
"volume": 458.0126957995305,
"volume_molar": 15.323427355399074,
"formula_full": "Cs4 Ni6 S8",
"formula_reduced": "Cs2Ni3S4",
"formula_anonymous": "A2B3C4",
"energy": -88.76921679,
"energy_per_atom": -4.9316231550000005,
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"updated_at": "2021-11-28T01:36:13.995000Z",
"spacegroup": 194
},
{
"id": "mp-1185415",
"created_at": "2022-09-04T14:45:00.992274Z",
"structure_string": "Li1 Nd1 In2\n1.0\n0.000000 3.705778 3.705778\n3.705778 0.000000 3.705778\n3.705778 3.705778 0.000000\nLi Nd In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
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"elements": [
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"Nd",
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],
"chemical_system": "In-Li-Nd",
"density": 6.2129736813574565,
"density_atomic": 0.03929993205196165,
"volume": 101.78134645910515,
"volume_molar": 15.323539877976472,
"formula_full": "Li1 Nd1 In2",
"formula_reduced": "LiNdIn2",
"formula_anonymous": "ABC2",
"energy": -13.73344719,
"energy_per_atom": -3.4333617975,
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"band_gap": 0.0,
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"total_magnetization": 1.08e-05,
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"updated_at": "2021-11-28T01:36:46.131000Z",
"spacegroup": 225
},
{
"id": "mp-1208446",
"created_at": "2022-09-04T14:47:18.449153Z",
"structure_string": "Tb12 Co4 Sn2\n1.0\n-4.694736 4.866480 5.011839\n4.694736 -4.866480 5.011839\n4.694736 4.866480 -5.011839\nTb Co Sn\n12 4 2\ndirect\n0.442480 0.233207 0.209273 Tb\n0.557520 0.766793 0.790727 Tb\n0.023934 0.233207 0.790727 Tb\n0.976066 0.766793 0.209273 Tb\n0.185787 0.286113 0.471900 Tb\n0.814213 0.713887 0.528100 Tb\n0.185787 0.713887 0.899674 Tb\n0.814213 0.286113 0.100326 Tb\n0.322818 0.634265 0.311447 Tb\n0.677182 0.365735 0.688553 Tb\n0.322818 0.011371 0.688553 Tb\n0.677182 0.988629 0.311447 Tb\n0.351775 0.000000 0.351775 Co\n0.648225 0.000000 0.648225 Co\n0.111491 0.611491 0.500000 Co\n0.888509 0.388509 0.500000 Co\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 18,
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"elements": [
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"Co",
"Sn"
],
"chemical_system": "Co-Sn-Tb",
"density": 8.629581284049904,
"density_atomic": 0.039299704428832176,
"volume": 458.0187118861465,
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"formula_full": "Tb12 Co4 Sn2",
"formula_reduced": "Tb6Co2Sn",
"formula_anonymous": "AB2C6",
"energy": -97.79709892,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.788000Z",
"spacegroup": 71
},
{
"id": "mp-1185251",
"created_at": "2022-09-04T14:47:17.999017Z",
"structure_string": "Li1 Y2 Hg1\n1.0\n0.000000 3.705800 3.705800\n3.705800 0.000000 3.705800\n3.705800 3.705800 0.000000\nLi Y Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Y\n0.250000 0.250000 0.250000 Y\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Y",
"Hg"
],
"chemical_system": "Hg-Li-Y",
"density": 6.286664831585312,
"density_atomic": 0.03929923212748731,
"volume": 101.783159198224,
"volume_molar": 15.323812792229841,
"formula_full": "Li1 Y2 Hg1",
"formula_reduced": "LiY2Hg",
"formula_anonymous": "ABC2",
"energy": -16.13402733,
"energy_per_atom": -4.0335068325,
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"updated_at": "2021-11-28T01:38:03.362000Z",
"spacegroup": 225
},
{
"id": "mp-1180621",
"created_at": "2022-09-04T14:45:20.140332Z",
"structure_string": "K1 S1\n1.0\n3.385787 0.000000 0.000000\n0.000000 3.385787 0.000000\n0.000000 0.000000 4.439435\nK S\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
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"elements": [
"K",
"S"
],
"chemical_system": "K-S",
"density": 2.321978577305279,
"density_atomic": 0.039299138289172246,
"volume": 50.89170111780906,
"volume_molar": 15.323849382364777,
"formula_full": "K1 S1",
"formula_reduced": "KS",
"formula_anonymous": "AB",
"energy": -6.78449588,
"energy_per_atom": -3.39224794,
"energy_above_hull": null,
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"energy_uncorrected": -6.28149588,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.440000Z",
"spacegroup": 123
},
{
"id": "mp-510347",
"created_at": "2022-09-04T14:39:42.658027Z",
"structure_string": "In10 S10 Br2\n1.0\n4.003197 0.000000 0.000000\n0.000000 9.238199 0.000000\n0.000000 0.000000 15.137203\nIn S Br\n10 10 2\ndirect\n0.000000 0.887213 0.403130 In\n0.500000 0.112787 0.903130 In\n0.500000 0.606394 0.525747 In\n0.000000 0.393606 0.025747 In\n0.500000 0.185074 0.302138 In\n0.000000 0.814926 0.802138 In\n0.500000 0.479578 0.255886 In\n0.000000 0.520422 0.755886 In\n0.500000 0.860117 0.109437 In\n0.000000 0.139883 0.609437 In\n0.500000 0.701525 0.361342 S\n0.000000 0.298475 0.861342 S\n0.500000 0.434820 0.661912 S\n0.000000 0.565180 0.161912 S\n0.000000 0.770893 0.563579 S\n0.500000 0.229107 0.063579 S\n0.500000 0.059588 0.453745 S\n0.000000 0.940412 0.953745 S\n0.000000 0.028744 0.251338 S\n0.500000 0.971256 0.751338 S\n0.000000 0.402942 0.458426 Br\n0.500000 0.597058 0.958426 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"In",
"S",
"Br"
],
"chemical_system": "Br-In-S",
"density": 4.830963434381517,
"density_atomic": 0.0392991149661786,
"volume": 559.8090445276828,
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"formula_full": "In10 S10 Br2",
"formula_reduced": "In5S5Br",
"formula_anonymous": "AB5C5",
"energy": -90.31547937,
"energy_per_atom": -4.105249062272727,
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"updated_at": "2021-11-28T01:34:42.530000Z",
"spacegroup": 31
},
{
"id": "mp-570749",
"created_at": "2022-09-04T14:42:41.944301Z",
"structure_string": "Yb1 Hg2\n1.0\n2.486523 -4.306784 0.000000\n2.486523 4.306784 0.000000\n0.000000 0.000000 3.564319\nYb Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
"nsites": 3,
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"elements": [
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"density": 12.490369300627814,
"density_atomic": 0.0392978799582516,
"volume": 76.33999602999125,
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"formula_full": "Yb1 Hg2",
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"energy": -3.61588429,
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"updated_at": "2021-11-28T01:36:00.198000Z",
"spacegroup": 191
},
{
"id": "mp-862919",
"created_at": "2022-09-04T14:40:32.493724Z",
"structure_string": "Pm1 In1 Hg2\n1.0\n0.000000 3.705849 3.705849\n3.705849 0.000000 3.705849\n3.705849 3.705849 0.000000\nPm In Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 4,
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"elements": [
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"density": 10.783409280327929,
"density_atomic": 0.039297673264528286,
"volume": 101.78719673998017,
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"formula_full": "Pm1 In1 Hg2",
"formula_reduced": "PmInHg2",
"formula_anonymous": "ABC2",
"energy": -9.69160681,
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"updated_at": "2021-11-28T01:35:04.782000Z",
"spacegroup": 225
},
{
"id": "mp-1022643",
"created_at": "2022-09-04T14:42:08.754956Z",
"structure_string": "K2 Mg12 Zn2\n1.0\n5.194027 0.000000 0.000000\n0.000000 6.774374 0.000000\n0.000000 0.000000 11.571338\nK Mg Zn\n2 12 2\ndirect\n0.500000 0.500000 0.170838 K\n0.500000 0.000000 0.670838 K\n0.000000 0.228865 0.072966 Mg\n0.000000 0.771135 0.072966 Mg\n0.000000 0.500000 0.832719 Mg\n0.500000 0.241305 0.917295 Mg\n0.500000 0.758695 0.917295 Mg\n0.500000 0.500000 0.663343 Mg\n0.000000 0.728865 0.572966 Mg\n0.000000 0.271135 0.572966 Mg\n0.000000 0.000000 0.332719 Mg\n0.500000 0.741305 0.417295 Mg\n0.500000 0.258695 0.417295 Mg\n0.500000 0.000000 0.163343 Mg\n0.000000 0.500000 0.352578 Zn\n0.000000 0.000000 0.852578 Zn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "K-Mg-Zn",
"density": 2.0419622314428096,
"density_atomic": 0.03929732880749892,
"volume": 407.1523557842129,
"volume_molar": 15.324554983113314,
"formula_full": "K2 Mg12 Zn2",
"formula_reduced": "KMg6Zn",
"formula_anonymous": "ABC6",
"energy": -21.26878015,
"energy_per_atom": -1.329298759375,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:40.422000Z",
"spacegroup": 38
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{
"id": "mp-680446",
"created_at": "2022-09-04T14:45:27.024221Z",
"structure_string": "Cu36 P48 Se48 Br36\n1.0\n6.507259 0.000000 0.000000\n0.000000 19.288221 0.000000\n0.000000 0.075720 34.061192\nCu P Se Br\n36 48 48 36\ndirect\n0.739011 0.124101 0.070205 Cu\n0.965068 0.123219 0.735392 Cu\n0.272827 0.675924 0.646196 Cu\n0.239011 0.875899 0.929795 Cu\n0.234877 0.696125 0.858403 Cu\n0.748981 0.828279 0.532202 Cu\n0.752334 0.801786 0.985753 Cu\n0.770169 0.625706 0.581957 Cu\n0.249753 0.697128 0.525311 Cu\n0.465068 0.876781 0.264608 Cu\n0.270169 0.374294 0.418043 Cu\n0.731135 0.824727 0.864363 Cu\n0.470244 0.677449 0.312594 Cu\n0.951661 0.304645 0.809127 Cu\n0.777171 0.798989 0.652345 Cu\n0.749753 0.302872 0.474689 Cu\n0.469529 0.200905 0.680436 Cu\n0.467329 0.372628 0.751219 Cu\n0.746114 0.625498 0.916533 Cu\n0.231135 0.175273 0.135637 Cu\n0.772827 0.324076 0.353804 Cu\n0.248981 0.171721 0.467798 Cu\n0.451661 0.695355 0.190873 Cu\n0.248940 0.678781 0.979706 Cu\n0.748940 0.321219 0.020294 Cu\n0.734877 0.303875 0.141597 Cu\n0.967329 0.627372 0.248781 Cu\n0.277171 0.201011 0.347655 Cu\n0.952221 0.830718 0.198119 Cu\n0.969529 0.799095 0.319564 Cu\n0.452221 0.169282 0.801881 Cu\n0.252334 0.198214 0.014247 Cu\n0.246114 0.374502 0.083467 Cu\n0.970244 0.322551 0.687406 Cu\n0.263623 0.876092 0.597928 Cu\n0.763623 0.123908 0.402072 Cu\n0.362686 0.985155 0.593813 P\n0.106852 0.559249 0.064218 P\n0.839742 0.015199 0.072677 P\n0.370360 0.483307 0.419707 P\n0.805384 0.878013 0.475032 P\n0.350014 0.483147 0.083506 P\n0.405206 0.621277 0.367692 P\n0.868763 0.876671 0.141430 P\n0.913285 0.860323 0.373133 P\n0.144732 0.544723 0.725953 P\n0.898693 0.011440 0.739395 P\n0.368392 0.642063 0.136423 P\n0.367519 0.622387 0.700480 P\n0.640234 0.939490 0.719928 P\n0.305862 0.642274 0.469904 P\n0.105403 0.068713 0.939016 P\n0.348597 0.622473 0.032784 P\n0.410597 0.485072 0.752817 P\n0.606852 0.440751 0.935782 P\n0.299990 0.641969 0.803103 P\n0.142108 0.554059 0.390005 P\n0.368763 0.123329 0.858570 P\n0.850014 0.516853 0.916494 P\n0.795418 0.874462 0.807484 P\n0.867519 0.377613 0.299520 P\n0.295418 0.125538 0.192516 P\n0.642108 0.445941 0.609995 P\n0.413285 0.139677 0.626867 P\n0.339742 0.984801 0.927323 P\n0.873509 0.857311 0.704985 P\n0.910597 0.514928 0.247183 P\n0.355351 0.137810 0.962860 P\n0.644732 0.455277 0.274047 P\n0.799990 0.358031 0.196897 P\n0.605403 0.931287 0.060984 P\n0.868392 0.357937 0.863577 P\n0.140234 0.060510 0.280072 P\n0.373509 0.142689 0.295015 P\n0.643820 0.931908 0.385294 P\n0.305384 0.121987 0.524968 P\n0.848597 0.377527 0.967216 P\n0.862686 0.014845 0.406187 P\n0.143820 0.068092 0.614706 P\n0.905206 0.378723 0.632308 P\n0.398693 0.988560 0.260605 P\n0.805862 0.357726 0.530096 P\n0.855351 0.862190 0.037140 P\n0.870360 0.516693 0.580293 P\n0.539353 0.037763 0.974986 Se\n0.042282 0.478153 0.969163 Se\n0.608230 0.534267 0.703948 Se\n0.948374 0.802082 0.763299 Se\n0.542282 0.521847 0.030837 Se\n0.439919 0.698586 0.750252 Se\n0.039353 0.962237 0.025014 Se\n0.477114 0.540482 0.811071 Se\n0.501573 0.892717 0.440378 Se\n0.492517 0.531539 0.139014 Se\n0.993662 0.098722 0.225278 Se\n0.001573 0.107283 0.559622 Se\n0.992517 0.468461 0.860986 Se\n0.498536 0.398786 0.224645 Se\n0.972105 0.304814 0.581392 Se\n0.489691 0.692572 0.080280 Se\n0.604505 0.522718 0.373963 Se\n0.448374 0.197918 0.236701 Se\n0.603981 0.052452 0.302458 Se\n0.104505 0.477282 0.626037 Se\n0.481535 0.191608 0.567561 Se\n0.606320 0.039884 0.632360 Se\n0.500845 0.387603 0.560807 Se\n0.530721 0.886992 0.119596 Se\n0.530585 0.380392 0.882289 Se\n0.451576 0.535726 0.478401 Se\n0.439055 0.012447 0.529945 Se\n0.951576 0.464274 0.521599 Se\n0.000845 0.612397 0.439193 Se\n0.981018 0.987623 0.132494 Se\n0.939919 0.301414 0.249748 Se\n0.998536 0.601214 0.775355 Se\n0.030721 0.113008 0.880404 Se\n0.481018 0.012377 0.867506 Se\n0.106320 0.960116 0.367640 Se\n0.977114 0.459518 0.188929 Se\n0.989691 0.307428 0.919720 Se\n0.981535 0.808392 0.432439 Se\n0.493662 0.901278 0.774722 Se\n0.472105 0.695186 0.418608 Se\n0.103981 0.947548 0.697542 Se\n0.108230 0.465733 0.296052 Se\n0.961173 0.979181 0.803000 Se\n0.030585 0.619608 0.117711 Se\n0.939055 0.987553 0.470055 Se\n0.500182 0.189372 0.908303 Se\n0.461173 0.020819 0.197000 Se\n0.000182 0.810628 0.091697 Se\n0.357909 0.803279 0.985662 Br\n0.840184 0.181765 0.133616 Br\n0.868705 0.198104 0.679795 Br\n0.860427 0.877471 0.263624 Br\n0.847990 0.875031 0.927258 Br\n0.368452 0.323315 0.686089 Br\n0.340210 0.816227 0.203821 Br\n0.347990 0.124969 0.072742 Br\n0.380277 0.323861 0.353557 Br\n0.371200 0.124133 0.404586 Br\n0.856542 0.678868 0.980388 Br\n0.340184 0.818235 0.866384 Br\n0.840210 0.183773 0.796179 Br\n0.358386 0.818563 0.534058 Br\n0.375497 0.625384 0.582317 Br\n0.858386 0.181437 0.465942 Br\n0.840429 0.705824 0.197130 Br\n0.352863 0.625615 0.916259 Br\n0.858590 0.703549 0.527100 Br\n0.857909 0.196721 0.014338 Br\n0.875497 0.374616 0.417683 Br\n0.368705 0.801896 0.320205 Br\n0.382302 0.800905 0.652494 Br\n0.364114 0.624022 0.250126 Br\n0.880277 0.676139 0.646443 Br\n0.871200 0.875867 0.595414 Br\n0.882302 0.199095 0.347506 Br\n0.868452 0.676685 0.313911 Br\n0.864114 0.375978 0.749874 Br\n0.358590 0.296451 0.472900 Br\n0.342471 0.299812 0.139547 Br\n0.356542 0.321132 0.019612 Br\n0.842471 0.700188 0.860453 Br\n0.340429 0.294176 0.802870 Br\n0.852863 0.374385 0.083741 Br\n0.360427 0.122529 0.736376 Br\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Cu",
"P",
"Se",
"Br"
],
"chemical_system": "Br-Cu-P-Se",
"density": 4.055476979465903,
"density_atomic": 0.03929697975779092,
"volume": 4275.137708685938,
"volume_molar": 15.324691101244401,
"formula_full": "Cu36 P48 Se48 Br36",
"formula_reduced": "Cu3P4Se4Br3",
"formula_anonymous": "A3B3C4D4",
"energy": -712.16644955,
"energy_per_atom": -4.239086009226191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -670.28644955,
"band_gap": 1.1478000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.467000Z",
"spacegroup": 4
}
]
}