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_per_atom&page=10168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10166",
"results": [
{
"id": "mp-12024",
"created_at": "2022-09-04T14:40:52.124345Z",
"structure_string": "Rb4 V4 Se8\n1.0\n0.000000 6.988844 12.628563\n2.889853 0.000000 12.628563\n2.889853 6.988844 0.000000\nRb V Se\n4 4 8\ndirect\n0.676774 0.676774 0.323226 Rb\n0.323226 0.323226 0.676774 Rb\n0.573226 0.573226 0.926774 Rb\n0.926774 0.926774 0.573226 Rb\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 V\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 V\n0.351580 0.043309 0.955574 Se\n0.649536 0.955574 0.043309 Se\n0.955574 0.649536 0.351580 Se\n0.043309 0.351580 0.649536 Se\n0.898420 0.206691 0.294426 Se\n0.600464 0.294426 0.206691 Se\n0.294426 0.600464 0.898420 Se\n0.206691 0.898420 0.600464 Se\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"V",
"Se"
],
"chemical_system": "Rb-Se-V",
"density": 3.8324593508793563,
"density_atomic": 0.031365697775857904,
"volume": 510.1113998590893,
"volume_molar": 19.1997665827005,
"formula_full": "Rb4 V4 Se8",
"formula_reduced": "RbVSe2",
"formula_anonymous": "ABC2",
"energy": -86.83295883,
"energy_per_atom": -5.427059926875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.05695883,
"band_gap": 0.0483,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001604,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.207000Z",
"spacegroup": 70
},
{
"id": "mp-754870",
"created_at": "2022-09-04T14:40:52.129236Z",
"structure_string": "Li4 Rh2 O6\n1.0\n4.465011 2.574153 0.000000\n-4.465011 2.574153 0.000000\n0.000000 1.698169 4.868158\nLi Rh O\n4 2 6\ndirect\n0.500000 0.500000 0.000000 Li\n0.837593 0.162407 0.000000 Li\n0.162407 0.837593 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666532 0.333468 0.500000 Rh\n0.333468 0.666532 0.500000 Rh\n0.575059 0.923805 0.734377 O\n0.424941 0.076195 0.265623 O\n0.730589 0.730589 0.264453 O\n0.923805 0.575059 0.734377 O\n0.076195 0.424941 0.265623 O\n0.269411 0.269411 0.735547 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Rh",
"O"
],
"chemical_system": "Li-O-Rh",
"density": 4.890430190212118,
"density_atomic": 0.10723330601838096,
"volume": 111.90553052559126,
"volume_molar": 5.615923805396561,
"formula_full": "Li4 Rh2 O6",
"formula_reduced": "Li2RhO3",
"formula_anonymous": "AB2C3",
"energy": -73.11277298,
"energy_per_atom": -6.092731081666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.99077298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9969037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.492000Z",
"spacegroup": 12
},
{
"id": "mp-555843",
"created_at": "2022-09-04T14:40:44.065293Z",
"structure_string": "Ag6 As2 S6\n1.0\n4.440376 -5.825922 0.000000\n4.440376 5.825922 0.000000\n-3.203428 0.000000 6.587591\nAg As S\n6 2 6\ndirect\n0.123721 0.543201 0.031949 Ag\n0.531949 0.043201 0.623721 Ag\n0.543201 0.031949 0.123721 Ag\n0.043201 0.623721 0.531949 Ag\n0.031949 0.123721 0.543201 Ag\n0.623721 0.531949 0.043201 Ag\n0.586928 0.586928 0.586928 As\n0.086928 0.086928 0.086928 As\n0.681050 0.413365 0.337986 S\n0.837986 0.913365 0.181050 S\n0.413365 0.337986 0.681050 S\n0.913365 0.181050 0.837986 S\n0.337986 0.681050 0.413365 S\n0.181050 0.837986 0.913365 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ag",
"As",
"S"
],
"chemical_system": "Ag-As-S",
"density": 4.820572054822076,
"density_atomic": 0.041075891689147805,
"volume": 340.83252789613283,
"volume_molar": 14.661010418408134,
"formula_full": "Ag6 As2 S6",
"formula_reduced": "Ag3AsS3",
"formula_anonymous": "AB3C3",
"energy": -55.25520389,
"energy_per_atom": -3.9468002778571427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.23720389,
"band_gap": 1.6989,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004935,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.054000Z",
"spacegroup": 161
},
{
"id": "mp-1092268",
"created_at": "2022-09-04T14:40:44.071587Z",
"structure_string": "Ga2 Si2 C2 N2\n1.0\n3.148717 0.000000 0.000000\n0.000000 5.089757 0.000000\n0.000000 0.000000 5.602807\nGa Si C N\n2 2 2 2\ndirect\n0.500000 0.514480 0.934093 Ga\n0.000000 0.014480 0.065907 Ga\n0.500000 0.994543 0.591782 Si\n0.000000 0.494543 0.408218 Si\n0.500000 0.894892 0.894106 C\n0.000000 0.394892 0.105894 C\n0.500000 0.360185 0.555442 N\n0.000000 0.860185 0.444558 N\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ga",
"Si",
"C",
"N"
],
"chemical_system": "C-Ga-N-Si",
"density": 4.579881556224648,
"density_atomic": 0.08909506461974105,
"volume": 89.79173014963409,
"volume_molar": 6.759230475562904,
"formula_full": "Ga2 Si2 C2 N2",
"formula_reduced": "GaSiCN",
"formula_anonymous": "ABCD",
"energy": -53.726728900000005,
"energy_per_atom": -6.715841112500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.0047289,
"band_gap": 0.5371000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.578000Z",
"spacegroup": 31
},
{
"id": "mp-558865",
"created_at": "2022-09-04T14:40:44.073858Z",
"structure_string": "Se8 S32 N24 Cl24\n1.0\n14.725010 0.000000 0.000000\n0.000000 10.708722 0.000000\n0.000000 2.248847 14.098279\nSe S N Cl\n8 32 24 24\ndirect\n0.375145 0.785307 0.785916 Se\n0.624855 0.214693 0.214084 Se\n0.875145 0.214693 0.714084 Se\n0.374191 0.126092 0.608948 Se\n0.874191 0.873908 0.891052 Se\n0.125809 0.126092 0.108948 Se\n0.124855 0.785307 0.285916 Se\n0.625809 0.873908 0.391052 Se\n0.890861 0.234345 0.286010 S\n0.616177 0.843913 0.808925 S\n0.369771 0.513853 0.328055 S\n0.847819 0.596938 0.425332 S\n0.351430 0.247035 0.915100 S\n0.648570 0.752965 0.084900 S\n0.148812 0.668612 0.987579 S\n0.869771 0.486147 0.171945 S\n0.883823 0.843913 0.308925 S\n0.874170 0.932390 0.500369 S\n0.851188 0.331388 0.012421 S\n0.632541 0.149555 0.594640 S\n0.625830 0.932390 0.000369 S\n0.130229 0.513853 0.828055 S\n0.351188 0.668612 0.487579 S\n0.132541 0.850445 0.905360 S\n0.867459 0.149555 0.094640 S\n0.148570 0.247035 0.415100 S\n0.609139 0.234345 0.786010 S\n0.367459 0.850445 0.405360 S\n0.347819 0.403062 0.074668 S\n0.851430 0.752965 0.584900 S\n0.383823 0.156087 0.191075 S\n0.125830 0.067610 0.499631 S\n0.390861 0.765655 0.213990 S\n0.630229 0.486147 0.671945 S\n0.152181 0.403062 0.574668 S\n0.652181 0.596938 0.925332 S\n0.109139 0.765655 0.713990 S\n0.374170 0.067610 0.999631 S\n0.648812 0.331388 0.512421 S\n0.116177 0.156087 0.691075 S\n0.643782 0.437644 0.576288 N\n0.845104 0.646201 0.521506 N\n0.885719 0.919212 0.392875 N\n0.856218 0.437644 0.076288 N\n0.154896 0.353799 0.478494 N\n0.635548 0.696548 0.832290 N\n0.345104 0.353799 0.978494 N\n0.882646 0.160116 0.201776 N\n0.617354 0.160116 0.701776 N\n0.117354 0.839884 0.798224 N\n0.364452 0.303452 0.167710 N\n0.143782 0.562356 0.923712 N\n0.616390 0.383771 0.764233 N\n0.614281 0.919212 0.892875 N\n0.382646 0.839884 0.298224 N\n0.114281 0.080788 0.607125 N\n0.883610 0.383771 0.264233 N\n0.356218 0.562356 0.423712 N\n0.116390 0.616229 0.735767 N\n0.654896 0.646201 0.021506 N\n0.385719 0.080788 0.107125 N\n0.864452 0.696548 0.332290 N\n0.135548 0.303452 0.667710 N\n0.383610 0.616229 0.235767 N\n0.850117 0.958981 0.699769 Cl\n0.113577 0.585502 0.253852 Cl\n0.105564 0.173279 0.949151 Cl\n0.904079 0.674796 0.862383 Cl\n0.327022 0.873025 0.604592 Cl\n0.411053 0.732196 0.944986 Cl\n0.588947 0.267804 0.055014 Cl\n0.350117 0.041019 0.800231 Cl\n0.595921 0.674796 0.362383 Cl\n0.894436 0.826721 0.050849 Cl\n0.386423 0.585502 0.753852 Cl\n0.095921 0.325204 0.137617 Cl\n0.088947 0.732196 0.444986 Cl\n0.672978 0.126975 0.395408 Cl\n0.404079 0.325204 0.637617 Cl\n0.172978 0.873025 0.104592 Cl\n0.613577 0.414498 0.246148 Cl\n0.911053 0.267804 0.555014 Cl\n0.149883 0.041019 0.300231 Cl\n0.886423 0.414498 0.746148 Cl\n0.394436 0.173279 0.449151 Cl\n0.605564 0.826721 0.550849 Cl\n0.649883 0.958981 0.199769 Cl\n0.827022 0.126975 0.895408 Cl\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Se",
"density": 2.124909283804062,
"density_atomic": 0.0395843327361997,
"volume": 2223.101765702479,
"volume_molar": 15.213445178255533,
"formula_full": "Se8 S32 N24 Cl24",
"formula_reduced": "SeS4(NCl)3",
"formula_anonymous": "AB3C3D4",
"energy": -414.01979402,
"energy_per_atom": -4.704770386590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.61979402,
"band_gap": 0.9654999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.852000Z",
"spacegroup": 14
},
{
"id": "mp-685022",
"created_at": "2022-09-04T14:40:44.077754Z",
"structure_string": "Te4 Pb4\n1.0\n4.691107 0.000000 0.000000\n0.000000 7.094518 0.000000\n0.000000 0.000000 8.438708\nTe Pb\n4 4\ndirect\n0.750000 0.119567 0.193098 Te\n0.750000 0.380433 0.693098 Te\n0.250000 0.619567 0.306902 Te\n0.250000 0.880433 0.806902 Te\n0.750000 0.724855 0.042389 Pb\n0.750000 0.775145 0.542389 Pb\n0.250000 0.224855 0.457611 Pb\n0.250000 0.275145 0.957611 Pb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Te",
"Pb"
],
"chemical_system": "Pb-Te",
"density": 7.918088376756453,
"density_atomic": 0.02848497178699271,
"volume": 280.849848117213,
"volume_molar": 21.141466472330976,
"formula_full": "Te4 Pb4",
"formula_reduced": "TePb",
"formula_anonymous": "AB",
"energy": -31.89539981,
"energy_per_atom": -3.98692497625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.20739981,
"band_gap": 0.6233000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024453,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.546000Z",
"spacegroup": 62
},
{
"id": "mp-1229058",
"created_at": "2022-09-04T14:40:44.089295Z",
"structure_string": "Cs8 Te4 P8 H32 O52\n1.0\n4.245460 10.371072 0.000000\n-4.245460 10.371072 0.000000\n0.000000 4.875127 16.136375\nCs Te P H O\n8 4 8 32 52\ndirect\n0.813631 0.874207 0.954215 Cs\n0.127225 0.186460 0.546401 Cs\n0.186460 0.127225 0.046401 Cs\n0.874207 0.813631 0.454215 Cs\n0.742356 0.436350 0.330071 Cs\n0.567210 0.255230 0.168906 Cs\n0.255230 0.567210 0.668906 Cs\n0.436350 0.742356 0.830071 Cs\n0.335447 0.405366 0.928299 Te\n0.594848 0.664636 0.571567 Te\n0.664636 0.594848 0.071567 Te\n0.405366 0.335447 0.428299 Te\n0.187967 0.899321 0.368598 P\n0.094439 0.814027 0.126488 P\n0.814027 0.094439 0.626488 P\n0.899321 0.187967 0.868598 P\n0.376115 0.003344 0.288103 P\n0.996135 0.622514 0.211750 P\n0.622514 0.996135 0.711750 P\n0.003344 0.376115 0.788103 P\n0.465542 0.110962 0.373148 H\n0.889304 0.534588 0.126874 H\n0.534588 0.889304 0.626874 H\n0.110962 0.465542 0.873148 H\n0.401656 0.682219 0.043314 H\n0.316676 0.598579 0.456961 H\n0.598579 0.316676 0.956961 H\n0.682219 0.401656 0.543314 H\n0.718820 0.764616 0.264209 H\n0.235366 0.280856 0.236133 H\n0.280856 0.235366 0.736133 H\n0.764616 0.718820 0.764209 H\n0.372245 0.752784 0.497627 H\n0.248996 0.626452 0.002531 H\n0.626452 0.248996 0.502531 H\n0.752784 0.372245 0.997627 H\n0.520444 0.861825 0.437190 H\n0.138020 0.479523 0.062760 H\n0.479523 0.138020 0.562760 H\n0.861825 0.520444 0.937190 H\n0.566040 0.816939 0.149771 H\n0.183062 0.433932 0.350241 H\n0.433932 0.183062 0.850241 H\n0.816939 0.566040 0.649771 H\n0.423548 0.674562 0.178288 H\n0.323563 0.577684 0.322056 H\n0.577684 0.323563 0.822056 H\n0.674562 0.423548 0.678288 H\n0.006674 0.010821 0.484182 H\n0.010822 0.006674 0.984182 H\n0.116528 0.878430 0.239053 H\n0.878430 0.116528 0.739053 H\n0.533444 0.283737 0.986194 O\n0.716951 0.465448 0.514340 O\n0.465448 0.716951 0.014340 O\n0.283737 0.533444 0.486194 O\n0.628362 0.233860 0.445243 O\n0.766281 0.371811 0.054990 O\n0.371811 0.766281 0.554990 O\n0.233860 0.628362 0.945243 O\n0.545255 0.844009 0.250496 O\n0.155364 0.454191 0.249616 O\n0.454191 0.155364 0.749616 O\n0.844009 0.545255 0.750496 O\n0.568893 0.815889 0.089865 O\n0.184600 0.430399 0.410167 O\n0.430399 0.184600 0.910167 O\n0.815889 0.568893 0.589865 O\n0.533502 0.140773 0.366812 O\n0.858976 0.466964 0.133030 O\n0.466964 0.858976 0.633030 O\n0.140773 0.533502 0.866812 O\n0.342769 0.741162 0.413203 O\n0.262048 0.653970 0.088368 O\n0.653970 0.262048 0.588368 O\n0.741162 0.342769 0.913203 O\n0.962936 0.954710 0.067059 O\n0.044871 0.046613 0.426247 O\n0.046613 0.044871 0.926247 O\n0.954710 0.962936 0.567059 O\n0.235675 0.991790 0.295949 O\n0.005281 0.764877 0.201902 O\n0.764877 0.005281 0.701902 O\n0.991790 0.235675 0.795949 O\n0.548185 0.576685 0.178577 O\n0.422828 0.452812 0.321634 O\n0.452812 0.422828 0.821634 O\n0.576685 0.548185 0.678577 O\n0.135057 0.884177 0.173727 O\n0.115935 0.860004 0.326706 O\n0.860004 0.115935 0.826706 O\n0.884177 0.135057 0.673727 O\n0.305250 0.160949 0.220037 O\n0.839110 0.692709 0.280230 O\n0.692709 0.839110 0.780230 O\n0.160949 0.305250 0.720037 O\n0.375452 0.031382 0.371325 O\n0.968135 0.621738 0.128827 O\n0.621738 0.968135 0.628827 O\n0.031382 0.375452 0.871325 O\n0.623481 0.774549 0.468528 O\n0.225248 0.376819 0.031192 O\n0.376819 0.225248 0.531192 O\n0.774549 0.623481 0.968528 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Cs",
"Te",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-O-P-Te",
"density": 3.1384499028181567,
"density_atomic": 0.073189530774329,
"volume": 1420.9682573409484,
"volume_molar": 8.228145058845284,
"formula_full": "Cs8 Te4 P8 H32 O52",
"formula_reduced": "Cs2TeP2H8O13",
"formula_anonymous": "AB2C2D8E13",
"energy": -621.1557962400001,
"energy_per_atom": -5.972651886923078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.43179624,
"band_gap": 3.5688,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1067429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.112000Z",
"spacegroup": 9
},
{
"id": "mp-1226033",
"created_at": "2022-09-04T14:40:44.090618Z",
"structure_string": "Eu2 As7 Pd12\n1.0\n5.094624 -8.824148 0.000000\n5.094624 8.824148 0.000000\n0.000000 0.000000 4.167285\nEu As Pd\n2 7 12\ndirect\n0.666667 0.333333 0.248920 Eu\n0.000000 0.000000 0.750342 Eu\n0.333333 0.666667 0.474003 As\n0.742397 0.783708 0.251120 As\n0.041311 0.257603 0.251120 As\n0.216292 0.958689 0.251120 As\n0.924025 0.550867 0.746187 As\n0.626842 0.075975 0.746187 As\n0.449133 0.373158 0.746187 As\n0.769502 0.046661 0.249941 Pd\n0.277159 0.230498 0.249941 Pd\n0.953339 0.722841 0.249941 Pd\n0.898681 0.286426 0.747760 Pd\n0.387744 0.101319 0.747760 Pd\n0.713574 0.612256 0.747760 Pd\n0.479380 0.556044 0.230529 Pd\n0.076663 0.520620 0.230529 Pd\n0.443956 0.923337 0.230529 Pd\n0.190674 0.773151 0.767214 Pd\n0.582477 0.809326 0.767214 Pd\n0.226849 0.417523 0.767214 Pd\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Eu",
"As",
"Pd"
],
"chemical_system": "As-Eu-Pd",
"density": 9.330814538412364,
"density_atomic": 0.056046845686552,
"volume": 374.6865634052763,
"volume_molar": 10.744834408129709,
"formula_full": "Eu2 As7 Pd12",
"formula_reduced": "Eu2As7Pd12",
"formula_anonymous": "A2B7C12",
"energy": -128.00353472,
"energy_per_atom": -6.095406415238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.00353472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9965364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.790000Z",
"spacegroup": 143
},
{
"id": "mp-1021309",
"created_at": "2022-09-04T14:40:44.119288Z",
"structure_string": "K2 Li2 Mg12\n1.0\n5.434077 0.000000 0.000000\n0.000000 6.489644 0.000000\n0.000000 0.000000 11.935609\nK Li Mg\n2 2 12\ndirect\n0.500000 0.000000 0.169307 K\n0.500000 0.500000 0.669307 K\n0.500000 0.500000 0.166896 Li\n0.500000 0.000000 0.666896 Li\n0.500000 0.248059 0.418374 Mg\n0.500000 0.751941 0.418374 Mg\n0.000000 0.737227 0.077140 Mg\n0.000000 0.262773 0.077140 Mg\n0.000000 0.000000 0.341306 Mg\n0.000000 0.500000 0.331459 Mg\n0.500000 0.748059 0.918374 Mg\n0.500000 0.251941 0.918374 Mg\n0.000000 0.237227 0.577140 Mg\n0.000000 0.762773 0.577140 Mg\n0.000000 0.500000 0.841306 Mg\n0.000000 0.000000 0.831459 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Li",
"Mg"
],
"chemical_system": "K-Li-Mg",
"density": 1.5138865810545188,
"density_atomic": 0.0380127017253351,
"volume": 420.91193926729375,
"volume_molar": 15.84244341145134,
"formula_full": "K2 Li2 Mg12",
"formula_reduced": "KLiMg6",
"formula_anonymous": "ABC6",
"energy": -22.62812451,
"energy_per_atom": -1.414257781875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.62812451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.334000Z",
"spacegroup": 38
},
{
"id": "mp-1197560",
"created_at": "2022-09-04T14:40:44.119008Z",
"structure_string": "Ga32 Sb28 Te32 Cl116\n1.0\n0.000000 10.896948 0.000000\n16.895745 0.000000 -8.022163\n-16.893439 0.000000 -29.951107\nGa Sb Te Cl\n32 28 32 116\ndirect\n0.753148 0.871526 0.489970 Ga\n0.253148 0.628474 0.010030 Ga\n0.246852 0.128474 0.510030 Ga\n0.746852 0.371526 0.989970 Ga\n0.257209 0.666500 0.223438 Ga\n0.757209 0.833500 0.276562 Ga\n0.742791 0.333500 0.776562 Ga\n0.242791 0.166500 0.723438 Ga\n0.627192 0.476358 0.335937 Ga\n0.127192 0.023642 0.164063 Ga\n0.372808 0.523642 0.664063 Ga\n0.872808 0.976358 0.835937 Ga\n0.759044 0.561812 0.433993 Ga\n0.259044 0.938188 0.066007 Ga\n0.240956 0.438188 0.566007 Ga\n0.740956 0.061812 0.933993 Ga\n0.062918 0.259541 0.082187 Ga\n0.562918 0.240459 0.417813 Ga\n0.937082 0.740460 0.917813 Ga\n0.437082 0.759540 0.582187 Ga\n0.431569 0.267151 0.083176 Ga\n0.931569 0.232849 0.416824 Ga\n0.568431 0.732849 0.916824 Ga\n0.068431 0.767151 0.583176 Ga\n0.243214 0.365735 0.241960 Ga\n0.743214 0.134265 0.258040 Ga\n0.756786 0.634265 0.758040 Ga\n0.256786 0.865735 0.741960 Ga\n0.085845 0.449937 0.333399 Ga\n0.585845 0.050063 0.166601 Ga\n0.914155 0.550063 0.666601 Ga\n0.414155 0.949937 0.833399 Ga\n0.262541 0.870342 0.378502 Sb\n0.762541 0.629658 0.121498 Sb\n0.737459 0.129658 0.621498 Sb\n0.237459 0.370342 0.878502 Sb\n0.069566 0.975970 0.292146 Sb\n0.569566 0.524030 0.207854 Sb\n0.930434 0.024030 0.707854 Sb\n0.430434 0.475970 0.792146 Sb\n0.257083 0.092928 0.380006 Sb\n0.757083 0.407072 0.119994 Sb\n0.742917 0.907072 0.619994 Sb\n0.242917 0.592928 0.880006 Sb\n0.439335 0.981124 0.290197 Sb\n0.939335 0.518876 0.209803 Sb\n0.560665 0.018876 0.709803 Sb\n0.060665 0.481124 0.790197 Sb\n0.445125 0.726737 0.449237 Sb\n0.945125 0.773263 0.050763 Sb\n0.554875 0.273263 0.550763 Sb\n0.054875 0.226737 0.949237 Sb\n0.254865 0.654639 0.351124 Sb\n0.754865 0.845361 0.148876 Sb\n0.745135 0.345361 0.648876 Sb\n0.245135 0.154639 0.851124 Sb\n0.066071 0.729963 0.449438 Sb\n0.566071 0.770037 0.050562 Sb\n0.933929 0.270037 0.550562 Sb\n0.433929 0.229963 0.949438 Sb\n0.258935 0.863436 0.292111 Te\n0.758935 0.636564 0.207889 Te\n0.741065 0.136564 0.707889 Te\n0.241065 0.363436 0.792111 Te\n0.250080 0.090688 0.293922 Te\n0.750080 0.409312 0.206078 Te\n0.749920 0.909312 0.706078 Te\n0.249920 0.590688 0.793922 Te\n0.056083 0.991227 0.375177 Te\n0.556083 0.508773 0.124823 Te\n0.943917 0.008773 0.624823 Te\n0.443917 0.491227 0.875177 Te\n0.464078 0.994857 0.372293 Te\n0.964078 0.505143 0.127707 Te\n0.535922 0.005143 0.627707 Te\n0.035922 0.494857 0.872293 Te\n0.455845 0.755247 0.366623 Te\n0.955845 0.744753 0.133377 Te\n0.544155 0.244753 0.633377 Te\n0.044155 0.255247 0.866623 Te\n0.252478 0.618495 0.432499 Te\n0.752478 0.881505 0.067501 Te\n0.747522 0.381505 0.567501 Te\n0.247522 0.118495 0.932499 Te\n0.257729 0.827903 0.470363 Te\n0.757729 0.672097 0.029637 Te\n0.742271 0.172097 0.529637 Te\n0.242271 0.327903 0.970363 Te\n0.062358 0.759902 0.366415 Te\n0.562358 0.740098 0.133585 Te\n0.937642 0.240098 0.633585 Te\n0.437642 0.259902 0.866415 Te\n0.754927 0.770498 0.517101 Cl\n0.254927 0.729502 0.982899 Cl\n0.245073 0.229502 0.482899 Cl\n0.745073 0.270498 0.017101 Cl\n0.918036 0.880722 0.452276 Cl\n0.418036 0.619278 0.047724 Cl\n0.081964 0.119278 0.547724 Cl\n0.581964 0.380722 0.952276 Cl\n0.590551 0.878758 0.451083 Cl\n0.090551 0.621242 0.048917 Cl\n0.409449 0.121242 0.548917 Cl\n0.909449 0.378758 0.951083 Cl\n0.748644 0.965802 0.533315 Cl\n0.248644 0.534198 0.966685 Cl\n0.251356 0.034198 0.466685 Cl\n0.751356 0.465802 0.033315 Cl\n0.418140 0.662385 0.262666 Cl\n0.918140 0.837615 0.237334 Cl\n0.581860 0.337615 0.737334 Cl\n0.081860 0.162385 0.762666 Cl\n0.263895 0.760925 0.190307 Cl\n0.763895 0.739075 0.309693 Cl\n0.736105 0.239075 0.809693 Cl\n0.236105 0.260925 0.690307 Cl\n0.256753 0.567914 0.183726 Cl\n0.756753 0.932086 0.316274 Cl\n0.743247 0.432086 0.816274 Cl\n0.243247 0.067914 0.683726 Cl\n0.091160 0.667197 0.260332 Cl\n0.591160 0.832803 0.239668 Cl\n0.908840 0.332803 0.739668 Cl\n0.408840 0.167197 0.760332 Cl\n0.756831 0.460423 0.387962 Cl\n0.256831 0.039577 0.112038 Cl\n0.243169 0.539577 0.612038 Cl\n0.743169 0.960423 0.887962 Cl\n0.719987 0.545024 0.295398 Cl\n0.219987 0.954976 0.204602 Cl\n0.280013 0.454976 0.704602 Cl\n0.780013 0.045024 0.795398 Cl\n0.472797 0.534999 0.364138 Cl\n0.972797 0.965001 0.135862 Cl\n0.527203 0.465001 0.635862 Cl\n0.027203 0.034999 0.864138 Cl\n0.583521 0.373673 0.307313 Cl\n0.083521 0.126327 0.192687 Cl\n0.416479 0.626327 0.692687 Cl\n0.916479 0.873673 0.807313 Cl\n0.751830 0.659156 0.402532 Cl\n0.251830 0.840844 0.097468 Cl\n0.248170 0.340844 0.597468 Cl\n0.748170 0.159156 0.902532 Cl\n0.599780 0.550360 0.470433 Cl\n0.099780 0.949640 0.029567 Cl\n0.400220 0.449640 0.529567 Cl\n0.900220 0.050360 0.970433 Cl\n0.936077 0.549276 0.461591 Cl\n0.436077 0.950724 0.038409 Cl\n0.063923 0.450724 0.538409 Cl\n0.563923 0.049276 0.961591 Cl\n0.246431 0.265762 0.118198 Cl\n0.746431 0.234238 0.381802 Cl\n0.753569 0.734238 0.881802 Cl\n0.253569 0.765762 0.618198 Cl\n0.046106 0.360805 0.054743 Cl\n0.546106 0.139195 0.445257 Cl\n0.953894 0.639195 0.945257 Cl\n0.453894 0.860805 0.554743 Cl\n0.082176 0.167340 0.040349 Cl\n0.582176 0.332660 0.459651 Cl\n0.917824 0.832660 0.959651 Cl\n0.417824 0.667340 0.540349 Cl\n0.921452 0.249988 0.125932 Cl\n0.421452 0.250012 0.374068 Cl\n0.078548 0.750012 0.874068 Cl\n0.578548 0.749988 0.625932 Cl\n0.567815 0.267768 0.129606 Cl\n0.067815 0.232232 0.370394 Cl\n0.432185 0.732232 0.870394 Cl\n0.932185 0.767768 0.629606 Cl\n0.429423 0.172454 0.042699 Cl\n0.929423 0.327546 0.457301 Cl\n0.570577 0.827546 0.957301 Cl\n0.070577 0.672454 0.542699 Cl\n0.438341 0.366999 0.054306 Cl\n0.938341 0.133001 0.445694 Cl\n0.561659 0.633001 0.945694 Cl\n0.061659 0.866999 0.554306 Cl\n0.226303 0.471712 0.281637 Cl\n0.726303 0.028288 0.218363 Cl\n0.773697 0.528288 0.718363 Cl\n0.273697 0.971712 0.781637 Cl\n0.082395 0.363768 0.203332 Cl\n0.582395 0.136232 0.296668 Cl\n0.917605 0.636232 0.796668 Cl\n0.417605 0.863768 0.703332 Cl\n0.407953 0.377117 0.206069 Cl\n0.907953 0.122883 0.293931 Cl\n0.592047 0.622883 0.793931 Cl\n0.092047 0.877117 0.706069 Cl\n0.253526 0.281586 0.281192 Cl\n0.753526 0.218414 0.218808 Cl\n0.746474 0.718414 0.718808 Cl\n0.246474 0.781586 0.781192 Cl\n0.016517 0.560624 0.346805 Cl\n0.516517 0.939376 0.153195 Cl\n0.983483 0.439376 0.653195 Cl\n0.483483 0.060624 0.846805 Cl\n0.948451 0.382162 0.304818 Cl\n0.448451 0.117838 0.195182 Cl\n0.051549 0.617838 0.695182 Cl\n0.551549 0.882162 0.804818 Cl\n0.192890 0.417180 0.381091 Cl\n0.692890 0.082820 0.118909 Cl\n0.807110 0.582820 0.618909 Cl\n0.307110 0.917180 0.881091 Cl\n",
"nsites": 208,
"nelements": 4,
"elements": [
"Ga",
"Sb",
"Te",
"Cl"
],
"chemical_system": "Cl-Ga-Sb-Te",
"density": 3.2863748540821387,
"density_atomic": 0.029751963690190876,
"volume": 6991.135179039524,
"volume_molar": 20.24115390402107,
"formula_full": "Ga32 Sb28 Te32 Cl116",
"formula_reduced": "Ga8Sb7Te8Cl29",
"formula_anonymous": "A7B8C8D29",
"energy": -786.0791190699999,
"energy_per_atom": -3.7792265339903843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -701.35111907,
"band_gap": 1.4718999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.605000Z",
"spacegroup": 14
},
{
"id": "mp-1096661",
"created_at": "2022-09-04T14:40:44.122101Z",
"structure_string": "Hf2 Nb1 Ir1\n1.0\n-4.782822 5.767375 8.142952\n4.782822 -5.767375 8.142952\n4.782822 5.767375 -8.142952\nHf Nb Ir\n2 1 1\ndirect\n0.000000 0.250884 0.250884 Hf\n0.000000 0.749116 0.749116 Hf\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Nb",
"Ir"
],
"chemical_system": "Hf-Ir-Nb",
"density": 1.1867241450307604,
"density_atomic": 0.004452005748442322,
"volume": 898.4714364754648,
"volume_molar": 135.26803648236617,
"formula_full": "Hf2 Nb1 Ir1",
"formula_reduced": "Hf2NbIr",
"formula_anonymous": "ABC2",
"energy": -24.61372815,
"energy_per_atom": -6.1534320375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.61372815,
"band_gap": 0.0920999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.332000Z",
"spacegroup": 71
},
{
"id": "mp-1713",
"created_at": "2022-09-04T14:40:44.125218Z",
"structure_string": "Cs2 Cd26\n1.0\n0.000000 7.104386 7.104386\n7.104386 0.000000 7.104386\n7.104386 7.104386 0.000000\nCs Cd\n2 26\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.441211 0.199195 0.800805 Cd\n0.941211 0.699195 0.058789 Cd\n0.699195 0.941211 0.300805 Cd\n0.300805 0.699195 0.941211 Cd\n0.941211 0.058789 0.300805 Cd\n0.699195 0.058789 0.941211 Cd\n0.300805 0.941211 0.058789 Cd\n0.800805 0.441211 0.199195 Cd\n0.199195 0.800805 0.441211 Cd\n0.441211 0.558789 0.199195 Cd\n0.441211 0.800805 0.558789 Cd\n0.199195 0.558789 0.800805 Cd\n0.558789 0.441211 0.800805 Cd\n0.558789 0.199195 0.441211 Cd\n0.800805 0.199195 0.558789 Cd\n0.058789 0.941211 0.699195 Cd\n0.058789 0.300805 0.941211 Cd\n0.941211 0.300805 0.699195 Cd\n0.058789 0.699195 0.300805 Cd\n0.300805 0.058789 0.699195 Cd\n0.699195 0.300805 0.058789 Cd\n0.199195 0.441211 0.558789 Cd\n0.800805 0.558789 0.441211 Cd\n0.558789 0.800805 0.199195 Cd\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Cs",
"Cd"
],
"chemical_system": "Cd-Cs",
"density": 7.382873923324317,
"density_atomic": 0.03904346798565645,
"volume": 717.1494092247765,
"volume_molar": 15.42419531536588,
"formula_full": "Cs2 Cd26",
"formula_reduced": "CsCd13",
"formula_anonymous": "AB13",
"energy": -26.99831856,
"energy_per_atom": -0.964225662857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.99831856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.775000Z",
"spacegroup": 226
}
]
}