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=-formula_reduced&page=63",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=61",
"results": [
{
"id": "mp-20588",
"created_at": "2022-09-04T14:39:38.736874Z",
"structure_string": "Zr2 Cu2 Si2 P2\n1.0\n3.593484 0.000000 0.000000\n0.000000 3.593484 0.000000\n0.000000 0.000000 9.526377\nZr Cu Si P\n2 2 2 2\ndirect\n0.000000 0.500000 0.771383 Zr\n0.500000 0.000000 0.228617 Zr\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.328187 P\n0.500000 0.000000 0.671813 P\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"Si",
"P"
],
"chemical_system": "Cu-P-Si-Zr",
"density": 5.772806954950758,
"density_atomic": 0.0650325512043985,
"volume": 123.01531851112303,
"volume_molar": 9.260194546377706,
"formula_full": "Zr2 Cu2 Si2 P2",
"formula_reduced": "ZrCuSiP",
"formula_anonymous": "ABCD",
"energy": -52.55925925,
"energy_per_atom": -6.56990740625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.70125925,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.108000Z",
"spacegroup": 129
},
{
"id": "mp-9929",
"created_at": "2022-09-04T14:44:00.458429Z",
"structure_string": "Zr2 Cu2 Si2 As2\n1.0\n3.679590 0.000000 0.000000\n0.000000 3.679590 0.000000\n0.000000 0.000000 9.670232\nZr Cu Si As\n2 2 2 2\ndirect\n0.000000 0.500000 0.777869 Zr\n0.500000 0.000000 0.222131 Zr\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.321319 As\n0.500000 0.000000 0.678681 As\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"Si",
"As"
],
"chemical_system": "As-Cu-Si-Zr",
"density": 6.538643711325565,
"density_atomic": 0.0611018322771093,
"volume": 130.92897057028281,
"volume_molar": 9.855908629201757,
"formula_full": "Zr2 Cu2 Si2 As2",
"formula_reduced": "ZrCuSiAs",
"formula_anonymous": "ABCD",
"energy": -50.19754227,
"energy_per_atom": -6.27469278375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.33954227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.447000Z",
"spacegroup": 129
},
{
"id": "mp-19953",
"created_at": "2022-09-04T14:39:46.491566Z",
"structure_string": "Zr2 Cu2 Si4\n1.0\n3.701889 0.000000 0.000000\n0.000000 3.701889 0.000000\n0.000000 0.000000 9.144661\nZr Cu Si\n2 2 4\ndirect\n0.500000 0.000000 0.265918 Zr\n0.000000 0.500000 0.734082 Zr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.170363 Si\n0.500000 0.000000 0.829637 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Si"
],
"chemical_system": "Cu-Si-Zr",
"density": 5.590178793112922,
"density_atomic": 0.06383745896213022,
"volume": 125.31827127934046,
"volume_molar": 9.433553368050669,
"formula_full": "Zr2 Cu2 Si4",
"formula_reduced": "ZrCuSi2",
"formula_anonymous": "ABC2",
"energy": -50.94270558,
"energy_per_atom": -6.3678381975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.22670558,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.84e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.334000Z",
"spacegroup": 129
},
{
"id": "mp-22522",
"created_at": "2022-09-04T14:42:00.675124Z",
"structure_string": "Zr4 Cu4 Si4\n1.0\n3.942479 0.000000 0.000000\n0.000000 6.542583 0.000000\n0.000000 0.000000 7.316079\nZr Cu Si\n4 4 4\ndirect\n0.250000 0.509671 0.693288 Zr\n0.750000 0.490329 0.306712 Zr\n0.250000 0.009671 0.806712 Zr\n0.750000 0.990329 0.193288 Zr\n0.750000 0.830063 0.576202 Cu\n0.250000 0.169937 0.423798 Cu\n0.750000 0.330063 0.923798 Cu\n0.250000 0.669937 0.076202 Cu\n0.250000 0.279667 0.101079 Si\n0.750000 0.720333 0.898921 Si\n0.250000 0.779667 0.398921 Si\n0.750000 0.220333 0.601079 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Si"
],
"chemical_system": "Cu-Si-Zr",
"density": 6.436060243718071,
"density_atomic": 0.0635893272134079,
"volume": 188.7109130707988,
"volume_molar": 9.470364012170618,
"formula_full": "Zr4 Cu4 Si4",
"formula_reduced": "ZrCuSi",
"formula_anonymous": "ABC",
"energy": -80.02350385999999,
"energy_per_atom": -6.668625321666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.30750386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0503597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.092000Z",
"spacegroup": 62
},
{
"id": "mp-1093831",
"created_at": "2022-09-04T14:43:20.169803Z",
"structure_string": "Zr1 Cu1 Rh2\n1.0\n-4.638133 5.485860 7.946070\n4.638133 -5.485860 7.946070\n4.638133 5.485860 -7.946070\nZr Cu Rh\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.264576 0.264576 Rh\n0.000000 0.735424 0.735424 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Rh"
],
"chemical_system": "Cu-Rh-Zr",
"density": 0.7403748202177675,
"density_atomic": 0.004946063585215971,
"volume": 808.7239339090177,
"volume_molar": 121.75623414952604,
"formula_full": "Zr1 Cu1 Rh2",
"formula_reduced": "ZrCuRh2",
"formula_anonymous": "ABC2",
"energy": -18.48782829,
"energy_per_atom": -4.6219570725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.48782829,
"band_gap": 0.7065999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.847000Z",
"spacegroup": 71
},
{
"id": "mp-1215341",
"created_at": "2022-09-04T14:40:19.050547Z",
"structure_string": "Zr1 Cu1 P2 O12\n1.0\n-5.381429 0.000000 0.000000\n2.656284 4.704374 0.000000\n-0.734576 -1.326077 -9.313371\nZr Cu P O\n1 1 2 12\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Cu\n0.336638 0.606066 0.819789 P\n0.663362 0.393934 0.180211 P\n0.242039 0.312430 0.866591 O\n0.757961 0.687570 0.133409 O\n0.083834 0.144315 0.429610 O\n0.916166 0.855685 0.570390 O\n0.286453 0.573159 0.654184 O\n0.713547 0.426841 0.345816 O\n0.147013 0.730600 0.889814 O\n0.852987 0.269400 0.110186 O\n0.556798 0.822028 0.433771 O\n0.443202 0.177972 0.566229 O\n0.652588 0.812557 0.857090 O\n0.347412 0.187443 0.142910 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-Zr",
"density": 2.8784477217568814,
"density_atomic": 0.06785996374962784,
"volume": 235.7796720763463,
"volume_molar": 8.874364834939993,
"formula_full": "Zr1 Cu1 P2 O12",
"formula_reduced": "ZrCu(PO6)2",
"formula_anonymous": "ABC2D12",
"energy": -110.33071177,
"energy_per_atom": -6.895669485625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.08671177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0513675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.712000Z",
"spacegroup": 2
},
{
"id": "mp-8219",
"created_at": "2022-09-04T14:40:01.106778Z",
"structure_string": "Zr1 Cu2 P2\n1.0\n1.910577 -3.309217 0.000000\n1.910577 3.309217 0.000000\n0.000000 0.000000 6.166242\nZr Cu P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.359393 Cu\n0.333333 0.666667 0.640607 Cu\n0.666667 0.333333 0.748453 P\n0.333333 0.666667 0.251547 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"P"
],
"chemical_system": "Cu-P-Zr",
"density": 5.968639149943475,
"density_atomic": 0.06412533569482239,
"volume": 77.97230136611527,
"volume_molar": 9.39120348415773,
"formula_full": "Zr1 Cu2 P2",
"formula_reduced": "Zr(CuP)2",
"formula_anonymous": "AB2C2",
"energy": -30.86828833,
"energy_per_atom": -6.1736576659999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.86828833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.367000Z",
"spacegroup": 164
},
{
"id": "mp-1207536",
"created_at": "2022-09-04T14:40:21.301861Z",
"structure_string": "Zr2 Cu2 O8 F12\n1.0\n8.834443 0.000000 0.000000\n0.000000 5.466362 0.000000\n0.000000 0.738545 7.270401\nZr Cu O F\n2 2 8 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.886897 0.742296 0.578876 O\n0.113103 0.257704 0.421124 O\n0.386897 0.257704 0.921124 O\n0.613103 0.742296 0.078876 O\n0.166292 0.613875 0.606607 O\n0.833708 0.386125 0.393393 O\n0.666292 0.386125 0.893393 O\n0.333708 0.613875 0.106607 O\n0.329733 0.235342 0.570699 F\n0.670267 0.764658 0.429301 F\n0.829733 0.764658 0.929301 F\n0.170267 0.235342 0.070699 F\n0.147528 0.809562 0.851633 F\n0.852472 0.190438 0.148367 F\n0.647528 0.190438 0.648367 F\n0.352472 0.809562 0.351633 F\n0.464152 0.771477 0.731131 F\n0.535848 0.228523 0.268869 F\n0.964152 0.228523 0.768869 F\n0.035848 0.771477 0.231131 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O-Zr",
"density": 3.147543180108701,
"density_atomic": 0.06835579126566595,
"volume": 351.1041208889469,
"volume_molar": 8.809993489205393,
"formula_full": "Zr2 Cu2 O8 F12",
"formula_reduced": "ZrCu(O2F3)2",
"formula_anonymous": "ABC4D6",
"energy": -124.86355478,
"energy_per_atom": -5.202648115833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.82355478,
"band_gap": 0.1869999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9935413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.608000Z",
"spacegroup": 14
},
{
"id": "mp-30583",
"created_at": "2022-09-04T14:47:11.478087Z",
"structure_string": "Zr1 Cu1 Hg2\n1.0\n0.000000 3.378292 3.378292\n3.378292 0.000000 3.378292\n3.378292 3.378292 0.000000\nZr Cu Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Hg"
],
"chemical_system": "Cu-Hg-Zr",
"density": 11.971905555336598,
"density_atomic": 0.0518726507380721,
"volume": 77.11192590094855,
"volume_molar": 11.609471801255049,
"formula_full": "Zr1 Cu1 Hg2",
"formula_reduced": "ZrCuHg2",
"formula_anonymous": "ABC2",
"energy": -13.08592847,
"energy_per_atom": -3.2714821175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.08592847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.933000Z",
"spacegroup": 216
},
{
"id": "mp-720299",
"created_at": "2022-09-04T14:47:39.156171Z",
"structure_string": "Zr2 Cu2 H16 O8 F12\n1.0\n10.032061 0.000000 0.000000\n0.000000 5.802059 0.000000\n0.000000 1.600729 7.464435\nZr Cu H O F\n2 2 16 8 12\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.144150 0.784000 0.793015 H\n0.644150 0.216000 0.706985 H\n0.855850 0.216000 0.206985 H\n0.355850 0.784000 0.293015 H\n0.220900 0.785721 0.973596 H\n0.720900 0.214279 0.526404 H\n0.779100 0.214279 0.026404 H\n0.279100 0.785721 0.473596 H\n0.863520 0.757880 0.814902 H\n0.363520 0.242120 0.685098 H\n0.136480 0.242120 0.185098 H\n0.636480 0.757880 0.314902 H\n0.790096 0.758107 0.000816 H\n0.290096 0.241893 0.499184 H\n0.209904 0.241893 0.999184 H\n0.709904 0.758107 0.500816 H\n0.878748 0.757012 0.942795 O\n0.378748 0.242988 0.557205 O\n0.121252 0.242988 0.057205 O\n0.621252 0.757012 0.442795 O\n0.156654 0.875412 0.887707 O\n0.656654 0.124588 0.612293 O\n0.843346 0.124588 0.112293 O\n0.343346 0.875412 0.387707 O\n0.464902 0.750119 0.779311 F\n0.964902 0.249881 0.720689 F\n0.535098 0.249881 0.220689 F\n0.035098 0.750119 0.279311 F\n0.863842 0.711577 0.592622 F\n0.363842 0.288423 0.907378 F\n0.136158 0.288423 0.407378 F\n0.636158 0.711577 0.092622 F\n0.151012 0.646002 0.622203 F\n0.651012 0.353998 0.877797 F\n0.848988 0.353998 0.377797 F\n0.348988 0.646002 0.122203 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Zr",
"Cu",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-O-Zr",
"density": 2.605174874829578,
"density_atomic": 0.09206419196912534,
"volume": 434.47945552397186,
"volume_molar": 6.541241096233795,
"formula_full": "Zr2 Cu2 H16 O8 F12",
"formula_reduced": "ZrCuH8(O2F3)2",
"formula_anonymous": "ABC4D6E8",
"energy": -224.7198067,
"energy_per_atom": -5.6179951675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.67980670000003,
"band_gap": 0.8694999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0000424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.265000Z",
"spacegroup": 14
},
{
"id": "mp-569292",
"created_at": "2022-09-04T14:42:08.648394Z",
"structure_string": "Zr4 Cu4 H32 C8 N4 Cl24\n1.0\n9.807090 0.000000 0.000000\n0.000000 10.669302 0.000000\n0.000000 4.273213 11.902918\nZr Cu H C N Cl\n4 4 32 8 4 24\ndirect\n0.752856 0.250530 0.500662 Zr\n0.247144 0.749470 0.499338 Zr\n0.747144 0.250530 0.000662 Zr\n0.252856 0.749470 0.999338 Zr\n0.299609 0.744330 0.260750 Cu\n0.200391 0.744330 0.760750 Cu\n0.799609 0.255670 0.239250 Cu\n0.700391 0.255670 0.739250 Cu\n0.607065 0.616023 0.702920 H\n0.842830 0.673673 0.362832 H\n0.625848 0.825569 0.556607 H\n0.713263 0.787858 0.285341 H\n0.157170 0.326327 0.637168 H\n0.342830 0.326327 0.137168 H\n0.786737 0.787858 0.785341 H\n0.892935 0.616023 0.202920 H\n0.726228 0.601997 0.223686 H\n0.374152 0.174431 0.443393 H\n0.273772 0.398003 0.776314 H\n0.392935 0.383977 0.297080 H\n0.657170 0.673673 0.862832 H\n0.286737 0.212142 0.714659 H\n0.692393 0.819795 0.075549 H\n0.107065 0.383977 0.797080 H\n0.776746 0.698836 0.027386 H\n0.109672 0.177407 0.748619 H\n0.226228 0.398003 0.276314 H\n0.125848 0.174431 0.943393 H\n0.723254 0.698836 0.527386 H\n0.307607 0.180205 0.924451 H\n0.807607 0.819795 0.575549 H\n0.773772 0.601997 0.723686 H\n0.276746 0.301164 0.472614 H\n0.390328 0.177407 0.248619 H\n0.192393 0.180205 0.424451 H\n0.213263 0.212142 0.214659 H\n0.890328 0.822593 0.251381 H\n0.223254 0.301164 0.972614 H\n0.609672 0.822593 0.751381 H\n0.874152 0.825569 0.056607 H\n0.313301 0.255780 0.219114 C\n0.186699 0.255780 0.719114 C\n0.813301 0.744220 0.280886 C\n0.715121 0.760549 0.580763 C\n0.686699 0.744220 0.780886 C\n0.284879 0.239451 0.419237 C\n0.215121 0.239451 0.919237 C\n0.784879 0.760549 0.080763 C\n0.195399 0.329170 0.800750 N\n0.695399 0.670830 0.699250 N\n0.304601 0.329170 0.300750 N\n0.804601 0.670830 0.199250 N\n0.080841 0.917286 0.406480 Cl\n0.161312 0.598324 0.395477 Cl\n0.573114 0.148221 0.645364 Cl\n0.426886 0.851779 0.354636 Cl\n0.427930 0.645180 0.155524 Cl\n0.073114 0.851779 0.854636 Cl\n0.663053 0.115162 0.386528 Cl\n0.838688 0.401676 0.604523 Cl\n0.836947 0.115162 0.886528 Cl\n0.336947 0.884838 0.613472 Cl\n0.927930 0.354820 0.344476 Cl\n0.163053 0.884838 0.113472 Cl\n0.580841 0.082714 0.093520 Cl\n0.072070 0.645180 0.655524 Cl\n0.419159 0.917286 0.906480 Cl\n0.096251 0.563782 0.105330 Cl\n0.919159 0.082714 0.593520 Cl\n0.903749 0.436218 0.894670 Cl\n0.572070 0.354820 0.844476 Cl\n0.338688 0.598324 0.895477 Cl\n0.596251 0.436218 0.394670 Cl\n0.661312 0.401676 0.104523 Cl\n0.926886 0.148221 0.145364 Cl\n0.403749 0.563782 0.605330 Cl\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Zr",
"Cu",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-Zr",
"density": 2.205660206055684,
"density_atomic": 0.06102165489914021,
"volume": 1245.4595032798895,
"volume_molar": 9.868858473198916,
"formula_full": "Zr4 Cu4 H32 C8 N4 Cl24",
"formula_reduced": "ZrCuH8C2NCl6",
"formula_anonymous": "ABCD2E6F8",
"energy": -383.81349907999993,
"energy_per_atom": -5.050177619473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.63349908,
"band_gap": 1.8752,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0090158,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.868000Z",
"spacegroup": 14
},
{
"id": "mp-1078698",
"created_at": "2022-09-04T14:44:19.070807Z",
"structure_string": "Zr2 Cu2 Ge2 As2\n1.0\n3.753694 0.000000 0.000000\n0.000000 3.753694 0.000000\n0.000000 0.000000 9.607095\nZr Cu Ge As\n2 2 2 2\ndirect\n0.000000 0.500000 0.772097 Zr\n0.500000 0.000000 0.227903 Zr\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.323618 As\n0.500000 0.000000 0.676382 As\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"Ge",
"As"
],
"chemical_system": "As-Cu-Ge-Zr",
"density": 7.417419094870109,
"density_atomic": 0.05909900504036779,
"volume": 135.36606909939636,
"volume_molar": 10.189919028055641,
"formula_full": "Zr2 Cu2 Ge2 As2",
"formula_reduced": "ZrCuGeAs",
"formula_anonymous": "ABCD",
"energy": -48.58158029,
"energy_per_atom": -6.07269753625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.58158029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.963000Z",
"spacegroup": 129
}
]
}