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=-spacegroup&page=1710",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=1708",
"results": [
{
"id": "mp-4876",
"created_at": "2022-09-04T14:44:20.557436Z",
"structure_string": "Tl12 Sb4 Se12\n1.0\n9.706684 0.000000 0.000000\n0.000000 9.706684 0.000000\n0.000000 0.000000 9.706684\nTl Sb Se\n12 4 12\ndirect\n0.687415 0.812585 0.187415 Tl\n0.812585 0.187415 0.687415 Tl\n0.187415 0.687415 0.812585 Tl\n0.312585 0.312585 0.312585 Tl\n0.450167 0.049833 0.950167 Tl\n0.049833 0.950167 0.450167 Tl\n0.950167 0.450167 0.049833 Tl\n0.549833 0.549833 0.549833 Tl\n0.913928 0.586072 0.413928 Tl\n0.586072 0.413928 0.913928 Tl\n0.413928 0.913928 0.586072 Tl\n0.086072 0.086072 0.086072 Tl\n0.799068 0.799068 0.799068 Sb\n0.700932 0.200932 0.299068 Sb\n0.299068 0.700932 0.200932 Sb\n0.200932 0.299068 0.700932 Sb\n0.890929 0.551859 0.741065 Se\n0.390929 0.948141 0.258935 Se\n0.109071 0.051859 0.758935 Se\n0.948141 0.258935 0.390929 Se\n0.758935 0.109071 0.051859 Se\n0.258935 0.390929 0.948141 Se\n0.551859 0.741065 0.890929 Se\n0.741065 0.890929 0.551859 Se\n0.051859 0.758935 0.109071 Se\n0.448141 0.241065 0.609071 Se\n0.241065 0.609071 0.448141 Se\n0.609071 0.448141 0.241065 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"Se"
],
"chemical_system": "Sb-Se-Tl",
"density": 7.057791030875959,
"density_atomic": 0.030615782012245712,
"volume": 914.5609930460228,
"volume_molar": 19.670053691887606,
"formula_full": "Tl12 Sb4 Se12",
"formula_reduced": "Tl3SbSe3",
"formula_anonymous": "AB3C3",
"energy": -102.63551496,
"energy_per_atom": -3.6655541057142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.97151496,
"band_gap": 1.0148,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.832000Z",
"spacegroup": 198
},
{
"id": "mp-1195571",
"created_at": "2022-09-04T14:44:20.708829Z",
"structure_string": "Cs8 Mg8 W12 O48\n1.0\n11.129281 0.000000 0.000000\n0.000000 11.129281 0.000000\n0.000000 0.000000 11.129281\nCs Mg W O\n8 8 12 48\ndirect\n0.542294 0.957706 0.042294 Cs\n0.957706 0.042294 0.542294 Cs\n0.457706 0.457706 0.457706 Cs\n0.042294 0.542294 0.957706 Cs\n0.677977 0.677977 0.677977 Cs\n0.322023 0.177977 0.822023 Cs\n0.177977 0.822023 0.322023 Cs\n0.822023 0.322023 0.177977 Cs\n0.613501 0.113501 0.386499 Mg\n0.113501 0.386499 0.613501 Mg\n0.386499 0.613501 0.113501 Mg\n0.886499 0.886499 0.886499 Mg\n0.837149 0.662851 0.337149 Mg\n0.662851 0.337149 0.837149 Mg\n0.162851 0.162851 0.162851 Mg\n0.337149 0.837149 0.662851 Mg\n0.526132 0.801308 0.376005 W\n0.623995 0.026132 0.698692 W\n0.301308 0.123995 0.473868 W\n0.026132 0.698692 0.623995 W\n0.123995 0.473868 0.301308 W\n0.801308 0.376005 0.526132 W\n0.473868 0.301308 0.123995 W\n0.376005 0.526132 0.801308 W\n0.698692 0.623995 0.026132 W\n0.973868 0.198692 0.876005 W\n0.876005 0.973868 0.198692 W\n0.198692 0.876005 0.973868 W\n0.678788 0.748028 0.395598 O\n0.604402 0.178788 0.751972 O\n0.248028 0.104402 0.321212 O\n0.178788 0.751972 0.604402 O\n0.104402 0.321212 0.248028 O\n0.748028 0.395598 0.678788 O\n0.321212 0.248028 0.104402 O\n0.395598 0.678788 0.748028 O\n0.751972 0.604402 0.178788 O\n0.821212 0.251972 0.895598 O\n0.895598 0.821212 0.251972 O\n0.251972 0.895598 0.821212 O\n0.445757 0.778780 0.516324 O\n0.483676 0.945757 0.721220 O\n0.278780 0.983676 0.554243 O\n0.945757 0.721220 0.483676 O\n0.983676 0.554243 0.278780 O\n0.778780 0.516324 0.445757 O\n0.554243 0.278780 0.983676 O\n0.516324 0.445757 0.778780 O\n0.721220 0.483676 0.945757 O\n0.054243 0.221220 0.016324 O\n0.016324 0.054243 0.221220 O\n0.221220 0.016324 0.054243 O\n0.521169 0.957761 0.329097 O\n0.670903 0.021169 0.542239 O\n0.457761 0.170903 0.478831 O\n0.021169 0.542239 0.670903 O\n0.170903 0.478831 0.457761 O\n0.957761 0.329097 0.521169 O\n0.478831 0.457761 0.170903 O\n0.329097 0.521169 0.957761 O\n0.542239 0.670903 0.021169 O\n0.978831 0.042239 0.829097 O\n0.829097 0.978831 0.042239 O\n0.042239 0.829097 0.978831 O\n0.448576 0.713523 0.262284 O\n0.737716 0.948576 0.786477 O\n0.213523 0.237716 0.551424 O\n0.948576 0.786477 0.737716 O\n0.237716 0.551424 0.213523 O\n0.713523 0.262284 0.448576 O\n0.551424 0.213523 0.237716 O\n0.262284 0.448576 0.713523 O\n0.786477 0.737716 0.948576 O\n0.051424 0.286477 0.762284 O\n0.762284 0.051424 0.286477 O\n0.286477 0.762284 0.051424 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"W",
"O"
],
"chemical_system": "Cs-Mg-O-W",
"density": 5.097605446946929,
"density_atomic": 0.05513308172101846,
"volume": 1378.4827117876564,
"volume_molar": 10.92291700738392,
"formula_full": "Cs8 Mg8 W12 O48",
"formula_reduced": "Cs2Mg2(WO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -596.94678583,
"energy_per_atom": -7.8545629714473675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.71478583,
"band_gap": 4.659,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0059432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.481000Z",
"spacegroup": 198
},
{
"id": "mp-570135",
"created_at": "2022-09-04T14:44:22.625799Z",
"structure_string": "Sn4 Hg28 P16 Br24\n1.0\n12.806166 0.000000 0.000000\n0.000000 12.806166 0.000000\n0.000000 0.000000 12.806166\nSn Hg P Br\n4 28 16 24\ndirect\n0.740025 0.759975 0.240025 Sn\n0.259975 0.259975 0.259975 Sn\n0.759975 0.240025 0.740025 Sn\n0.240025 0.740025 0.759975 Sn\n0.678140 0.399324 0.077444 Hg\n0.251051 0.428929 0.503079 Hg\n0.538077 0.538077 0.538077 Hg\n0.248949 0.571071 0.003079 Hg\n0.748949 0.928929 0.996921 Hg\n0.600676 0.577444 0.821860 Hg\n0.751051 0.071071 0.496921 Hg\n0.996921 0.748949 0.928929 Hg\n0.928929 0.996921 0.748949 Hg\n0.038077 0.961923 0.461923 Hg\n0.428929 0.503079 0.251051 Hg\n0.571071 0.003079 0.248949 Hg\n0.422556 0.321860 0.899324 Hg\n0.321860 0.899324 0.422556 Hg\n0.003079 0.248949 0.571071 Hg\n0.399324 0.077444 0.678140 Hg\n0.178140 0.100676 0.922556 Hg\n0.071071 0.496921 0.751051 Hg\n0.821860 0.600676 0.577444 Hg\n0.100676 0.922556 0.178140 Hg\n0.077444 0.678140 0.399324 Hg\n0.461923 0.038077 0.961923 Hg\n0.496921 0.751051 0.071071 Hg\n0.577444 0.821860 0.600676 Hg\n0.961923 0.461923 0.038077 Hg\n0.503079 0.251051 0.428929 Hg\n0.899324 0.422556 0.321860 Hg\n0.922556 0.178140 0.100676 Hg\n0.147295 0.852705 0.352705 P\n0.352705 0.147295 0.852705 P\n0.928769 0.071231 0.571231 P\n0.571231 0.928769 0.071231 P\n0.030897 0.030897 0.030897 P\n0.647295 0.647295 0.647295 P\n0.428769 0.428769 0.428769 P\n0.469103 0.969103 0.530897 P\n0.530897 0.469103 0.969103 P\n0.931459 0.931459 0.931459 P\n0.068541 0.431459 0.568541 P\n0.852705 0.352705 0.147295 P\n0.071231 0.571231 0.928769 P\n0.969103 0.530897 0.469103 P\n0.431459 0.568541 0.068541 P\n0.568541 0.068541 0.431459 P\n0.808785 0.442664 0.794879 Br\n0.315433 0.477810 0.759814 Br\n0.205121 0.308785 0.057336 Br\n0.259814 0.184567 0.522190 Br\n0.942664 0.705121 0.191215 Br\n0.240186 0.815433 0.022190 Br\n0.308785 0.057336 0.205121 Br\n0.022190 0.240186 0.815433 Br\n0.705121 0.191215 0.942664 Br\n0.740186 0.684567 0.977810 Br\n0.522190 0.259814 0.184567 Br\n0.294879 0.691215 0.557336 Br\n0.557336 0.294879 0.691215 Br\n0.477810 0.759814 0.315433 Br\n0.057336 0.205121 0.308785 Br\n0.684567 0.977810 0.740186 Br\n0.794879 0.808785 0.442664 Br\n0.442664 0.794879 0.808785 Br\n0.191215 0.942664 0.705121 Br\n0.815433 0.022190 0.240186 Br\n0.759814 0.315433 0.477810 Br\n0.184567 0.522190 0.259814 Br\n0.977810 0.740186 0.684567 Br\n0.691215 0.557336 0.294879 Br\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Sn",
"Hg",
"P",
"Br"
],
"chemical_system": "Br-Hg-P-Sn",
"density": 6.724305815136837,
"density_atomic": 0.03428270765135272,
"volume": 2100.1841725053782,
"volume_molar": 17.566117651043765,
"formula_full": "Sn4 Hg28 P16 Br24",
"formula_reduced": "SnHg7(P2Br3)2",
"formula_anonymous": "AB4C6D7",
"energy": -187.29280809,
"energy_per_atom": -2.60128900125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.47680808999996,
"band_gap": 1.6526999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.370000Z",
"spacegroup": 198
},
{
"id": "mp-1223640",
"created_at": "2022-09-04T14:44:27.072967Z",
"structure_string": "K4 Ba4 Cr8 P12 O48\n1.0\n9.960856 0.000000 0.000000\n0.000000 9.960856 0.000000\n0.000000 0.000000 9.960856\nK Ba Cr P O\n4 4 8 12 48\ndirect\n0.203283 0.703283 0.796717 K\n0.703283 0.796717 0.203283 K\n0.796717 0.203283 0.703283 K\n0.296717 0.296717 0.296717 K\n0.432491 0.932491 0.567509 Ba\n0.932491 0.567509 0.432491 Ba\n0.567509 0.432491 0.932491 Ba\n0.067509 0.067509 0.067509 Ba\n0.913345 0.413345 0.086655 Cr\n0.413345 0.086655 0.913345 Cr\n0.086655 0.913345 0.413345 Cr\n0.586655 0.586655 0.586655 Cr\n0.648250 0.148250 0.351750 Cr\n0.148250 0.351750 0.648250 Cr\n0.351750 0.648250 0.148250 Cr\n0.851750 0.851750 0.851750 Cr\n0.225881 0.374075 0.959721 P\n0.040279 0.725881 0.125925 P\n0.874075 0.540279 0.774119 P\n0.725881 0.125925 0.040279 P\n0.540279 0.774119 0.874075 P\n0.374075 0.959721 0.225881 P\n0.774119 0.874075 0.540279 P\n0.959721 0.225881 0.374075 P\n0.125925 0.040279 0.725881 P\n0.274119 0.625925 0.459721 P\n0.459721 0.274119 0.625925 P\n0.625925 0.459721 0.274119 P\n0.301099 0.239027 0.985820 O\n0.014180 0.801099 0.260973 O\n0.739027 0.514180 0.698901 O\n0.801099 0.260973 0.014180 O\n0.514180 0.698901 0.739027 O\n0.239027 0.985820 0.301099 O\n0.698901 0.739027 0.514180 O\n0.985820 0.301099 0.239027 O\n0.260973 0.014180 0.801099 O\n0.198901 0.760973 0.485820 O\n0.485820 0.198901 0.760973 O\n0.760973 0.485820 0.198901 O\n0.077495 0.346019 0.994761 O\n0.005239 0.577495 0.153981 O\n0.846019 0.505239 0.922505 O\n0.577495 0.153981 0.005239 O\n0.505239 0.922505 0.846019 O\n0.346019 0.994761 0.077495 O\n0.922505 0.846019 0.505239 O\n0.994761 0.077495 0.346019 O\n0.153981 0.005239 0.577495 O\n0.422505 0.653981 0.494761 O\n0.494761 0.422505 0.653981 O\n0.653981 0.494761 0.422505 O\n0.241581 0.422081 0.812287 O\n0.187713 0.741581 0.077919 O\n0.922081 0.687713 0.758419 O\n0.741581 0.077919 0.187713 O\n0.687713 0.758419 0.922081 O\n0.422081 0.812287 0.241581 O\n0.758419 0.922081 0.687713 O\n0.812287 0.241581 0.422081 O\n0.077919 0.187713 0.741581 O\n0.258419 0.577919 0.312287 O\n0.312287 0.258419 0.577919 O\n0.577919 0.312287 0.258419 O\n0.297274 0.476982 0.050599 O\n0.949401 0.797274 0.023018 O\n0.976982 0.449401 0.702726 O\n0.797274 0.023018 0.949401 O\n0.449401 0.702726 0.976982 O\n0.476982 0.050599 0.297274 O\n0.702726 0.976982 0.449401 O\n0.050599 0.297274 0.476982 O\n0.023018 0.949401 0.797274 O\n0.202726 0.523018 0.550599 O\n0.550599 0.202726 0.523018 O\n0.523018 0.550599 0.202726 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Ba",
"Cr",
"P",
"O"
],
"chemical_system": "Ba-Cr-K-O-P",
"density": 3.799464180007021,
"density_atomic": 0.07689951612526048,
"volume": 988.3027076035788,
"volume_molar": 7.831181603523519,
"formula_full": "K4 Ba4 Cr8 P12 O48",
"formula_reduced": "KBaCr2(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -604.80033881,
"energy_per_atom": -7.95789919486842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -555.83233881,
"band_gap": 3.2965,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.073000Z",
"spacegroup": 198
},
{
"id": "mp-722330",
"created_at": "2022-09-04T14:44:29.137945Z",
"structure_string": "Li12 La8 H24 N36 O120\n1.0\n13.541334 0.000000 0.000000\n0.000000 13.541334 0.000000\n0.000000 0.000000 13.541334\nLi La H N O\n12 8 24 36 120\ndirect\n0.201695 0.953911 0.778820 Li\n0.221180 0.701695 0.546089 Li\n0.453911 0.721180 0.798305 Li\n0.701695 0.546089 0.221180 Li\n0.721180 0.798305 0.453911 Li\n0.953911 0.778820 0.201695 Li\n0.798305 0.453911 0.721180 Li\n0.778820 0.201695 0.953911 Li\n0.546089 0.221180 0.701695 Li\n0.298305 0.046089 0.278820 Li\n0.278820 0.298305 0.046089 Li\n0.046089 0.278820 0.298305 Li\n0.031742 0.531742 0.968258 La\n0.531742 0.968258 0.031742 La\n0.968258 0.031742 0.531742 La\n0.468258 0.468258 0.468258 La\n0.777800 0.777800 0.777800 La\n0.222200 0.277800 0.722200 La\n0.277800 0.722200 0.222200 La\n0.722200 0.222200 0.277800 La\n0.038780 0.648442 0.526066 H\n0.473934 0.538780 0.851558 H\n0.148442 0.973934 0.961220 H\n0.538780 0.851558 0.473934 H\n0.973934 0.961220 0.148442 H\n0.648442 0.526066 0.038780 H\n0.961220 0.148442 0.973934 H\n0.526066 0.038780 0.648442 H\n0.851558 0.473934 0.538780 H\n0.461220 0.351558 0.026066 H\n0.026066 0.461220 0.351558 H\n0.351558 0.026066 0.461220 H\n0.098564 0.569191 0.582749 H\n0.417251 0.598564 0.930809 H\n0.069191 0.917251 0.901436 H\n0.598564 0.930809 0.417251 H\n0.917251 0.901436 0.069191 H\n0.569191 0.582749 0.098564 H\n0.901436 0.069191 0.917251 H\n0.582749 0.098564 0.569191 H\n0.930809 0.417251 0.598564 H\n0.401436 0.430809 0.082749 H\n0.082749 0.401436 0.430809 H\n0.430809 0.082749 0.401436 H\n0.237845 0.626718 0.011208 N\n0.988792 0.737845 0.873282 N\n0.126718 0.488792 0.762155 N\n0.737845 0.873282 0.988792 N\n0.488792 0.762155 0.126718 N\n0.626718 0.011208 0.237845 N\n0.762155 0.126718 0.488792 N\n0.011208 0.237845 0.626718 N\n0.873282 0.988792 0.737845 N\n0.262155 0.373282 0.511208 N\n0.511208 0.262155 0.373282 N\n0.373282 0.511208 0.262155 N\n0.386436 0.608976 0.629262 N\n0.370738 0.886436 0.891024 N\n0.108976 0.870738 0.613564 N\n0.886436 0.891024 0.370738 N\n0.870738 0.613564 0.108976 N\n0.608976 0.629262 0.386436 N\n0.613564 0.108976 0.870738 N\n0.629262 0.386436 0.608976 N\n0.891024 0.370738 0.886436 N\n0.113564 0.391024 0.129262 N\n0.129262 0.113564 0.391024 N\n0.391024 0.129262 0.113564 N\n0.708425 0.577045 0.853705 N\n0.146295 0.208425 0.922955 N\n0.077045 0.646295 0.291575 N\n0.208425 0.922955 0.146295 N\n0.646295 0.291575 0.077045 N\n0.577045 0.853705 0.708425 N\n0.291575 0.077045 0.646295 N\n0.853705 0.708425 0.577045 N\n0.922955 0.146295 0.208425 N\n0.791575 0.422955 0.353705 N\n0.353705 0.791575 0.422955 N\n0.422955 0.353705 0.791575 N\n0.872954 0.922285 0.669666 O\n0.330334 0.372954 0.577715 O\n0.422285 0.830334 0.127046 O\n0.372954 0.577715 0.330334 O\n0.830334 0.127046 0.422285 O\n0.922285 0.669666 0.872954 O\n0.127046 0.422285 0.830334 O\n0.669666 0.872954 0.922285 O\n0.577715 0.330334 0.372954 O\n0.627046 0.077715 0.169666 O\n0.169666 0.627046 0.077715 O\n0.077715 0.169666 0.627046 O\n0.222942 0.581781 0.931881 O\n0.068119 0.722942 0.918219 O\n0.081781 0.568119 0.777058 O\n0.722942 0.918219 0.068119 O\n0.568119 0.777058 0.081781 O\n0.581781 0.931881 0.222942 O\n0.777058 0.081781 0.568119 O\n0.931881 0.222942 0.581781 O\n0.918219 0.068119 0.722942 O\n0.277058 0.418219 0.431881 O\n0.431881 0.277058 0.418219 O\n0.418219 0.431881 0.277058 O\n0.828967 0.971166 0.817711 O\n0.182289 0.328967 0.528834 O\n0.471166 0.682289 0.171033 O\n0.328967 0.528834 0.182289 O\n0.682289 0.171033 0.471166 O\n0.971166 0.817711 0.828967 O\n0.171033 0.471166 0.682289 O\n0.817711 0.828967 0.971166 O\n0.528834 0.182289 0.328967 O\n0.671033 0.028834 0.317711 O\n0.317711 0.671033 0.028834 O\n0.028834 0.317711 0.671033 O\n0.339304 0.595953 0.547447 O\n0.452553 0.839304 0.904047 O\n0.095953 0.952553 0.660696 O\n0.839304 0.904047 0.452553 O\n0.952553 0.660696 0.095953 O\n0.595953 0.547447 0.339304 O\n0.660696 0.095953 0.952553 O\n0.547447 0.339304 0.595953 O\n0.904047 0.452553 0.839304 O\n0.160696 0.404047 0.047447 O\n0.047447 0.160696 0.404047 O\n0.404047 0.047447 0.160696 O\n0.056920 0.856562 0.536908 O\n0.463092 0.556920 0.643438 O\n0.356562 0.963092 0.943080 O\n0.556920 0.643438 0.463092 O\n0.963092 0.943080 0.356562 O\n0.856562 0.536908 0.056920 O\n0.943080 0.356562 0.963092 O\n0.536908 0.056920 0.856562 O\n0.643438 0.463092 0.556920 O\n0.443080 0.143438 0.036908 O\n0.036908 0.443080 0.143438 O\n0.143438 0.036908 0.443080 O\n0.356356 0.671359 0.689864 O\n0.310136 0.856356 0.828641 O\n0.171359 0.810136 0.643644 O\n0.856356 0.828641 0.310136 O\n0.810136 0.643644 0.171359 O\n0.671359 0.689864 0.356356 O\n0.643644 0.171359 0.810136 O\n0.689864 0.356356 0.671359 O\n0.828641 0.310136 0.856356 O\n0.143644 0.328641 0.189864 O\n0.189864 0.143644 0.328641 O\n0.328641 0.189864 0.143644 O\n0.701209 0.655822 0.904446 O\n0.095554 0.201209 0.844178 O\n0.155822 0.595554 0.298791 O\n0.201209 0.844178 0.095554 O\n0.595554 0.298791 0.155822 O\n0.655822 0.904446 0.701209 O\n0.298791 0.155822 0.595554 O\n0.904446 0.701209 0.655822 O\n0.844178 0.095554 0.201209 O\n0.798791 0.344178 0.404446 O\n0.404446 0.798791 0.344178 O\n0.344178 0.404446 0.798791 O\n0.740834 0.586992 0.763764 O\n0.236236 0.240834 0.913008 O\n0.086992 0.736236 0.259166 O\n0.240834 0.913008 0.236236 O\n0.736236 0.259166 0.086992 O\n0.586992 0.763764 0.740834 O\n0.259166 0.086992 0.736236 O\n0.763764 0.740834 0.586992 O\n0.913008 0.236236 0.240834 O\n0.759166 0.413008 0.263764 O\n0.263764 0.759166 0.413008 O\n0.413008 0.263764 0.759166 O\n0.494522 0.886670 0.687567 O\n0.312433 0.994522 0.613330 O\n0.386670 0.812433 0.505478 O\n0.994522 0.613330 0.312433 O\n0.812433 0.505478 0.386670 O\n0.886670 0.687567 0.494522 O\n0.505478 0.386670 0.812433 O\n0.687567 0.494522 0.886670 O\n0.613330 0.312433 0.994522 O\n0.005478 0.113330 0.187567 O\n0.187567 0.005478 0.113330 O\n0.113330 0.187567 0.005478 O\n0.104192 0.617545 0.529722 O\n0.470278 0.604192 0.882455 O\n0.117545 0.970278 0.895808 O\n0.604192 0.882455 0.470278 O\n0.970278 0.895808 0.117545 O\n0.617545 0.529722 0.104192 O\n0.895808 0.117545 0.970278 O\n0.529722 0.104192 0.617545 O\n0.882455 0.470278 0.604192 O\n0.395808 0.382455 0.029722 O\n0.029722 0.395808 0.382455 O\n0.382455 0.029722 0.395808 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Li",
"La",
"H",
"N",
"O"
],
"chemical_system": "H-La-Li-N-O",
"density": 2.436191718501084,
"density_atomic": 0.0805463092294771,
"volume": 2483.0436293511393,
"volume_molar": 7.4766191245869145,
"formula_full": "Li12 La8 H24 N36 O120",
"formula_reduced": "Li3La2H6(N3O10)3",
"formula_anonymous": "A2B3C6D9E30",
"energy": -1322.19828422,
"energy_per_atom": -6.6109914211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1239.75828422,
"band_gap": 3.5098,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0064235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.753000Z",
"spacegroup": 198
},
{
"id": "mp-1217272",
"created_at": "2022-09-04T14:44:28.950983Z",
"structure_string": "Te4 As4 Ir4\n1.0\n0.000000 6.246573 0.000000\n0.000000 0.000000 6.246573\n6.246573 0.000000 0.000000\nTe As Ir\n4 4 4\ndirect\n0.121391 0.621391 0.878609 Te\n0.621391 0.878609 0.121391 Te\n0.878609 0.121391 0.621391 Te\n0.378609 0.378609 0.378609 Te\n0.876591 0.376591 0.123409 As\n0.376591 0.123409 0.876591 As\n0.123409 0.876591 0.376591 As\n0.623409 0.623409 0.623409 As\n0.488911 0.988911 0.511089 Ir\n0.988911 0.511089 0.488911 Ir\n0.511089 0.488911 0.988911 Ir\n0.011089 0.011089 0.011089 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Te",
"As",
"Ir"
],
"chemical_system": "As-Ir-Te",
"density": 10.757050964866309,
"density_atomic": 0.04923294182173124,
"volume": 243.7392436034209,
"volume_molar": 12.231933614297752,
"formula_full": "Te4 As4 Ir4",
"formula_reduced": "TeAsIr",
"formula_anonymous": "ABC",
"energy": -73.46230308,
"energy_per_atom": -6.1218585899999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.77430308,
"band_gap": 1.0847000000000009,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.969000Z",
"spacegroup": 198
},
{
"id": "mp-1210618",
"created_at": "2022-09-04T14:44:31.176238Z",
"structure_string": "Mn12 Si4 Ni4\n1.0\n6.053513 0.000000 0.000000\n0.000000 6.053513 0.000000\n0.000000 0.000000 6.053513\nMn Si Ni\n12 4 4\ndirect\n0.123281 0.203598 0.454707 Mn\n0.376719 0.796402 0.954707 Mn\n0.876719 0.703598 0.045293 Mn\n0.454707 0.123281 0.203598 Mn\n0.623281 0.296402 0.545293 Mn\n0.954707 0.376719 0.796402 Mn\n0.045293 0.876719 0.703598 Mn\n0.545293 0.623281 0.296402 Mn\n0.203598 0.454707 0.123281 Mn\n0.703598 0.045293 0.876719 Mn\n0.296402 0.545293 0.623281 Mn\n0.796402 0.954707 0.376719 Mn\n0.062755 0.062755 0.062755 Si\n0.437245 0.937245 0.562755 Si\n0.937245 0.562755 0.437245 Si\n0.562755 0.437245 0.937245 Si\n0.686714 0.686714 0.686714 Ni\n0.813286 0.313286 0.186714 Ni\n0.313286 0.186714 0.813286 Ni\n0.186714 0.813286 0.313286 Ni\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Ni"
],
"chemical_system": "Mn-Ni-Si",
"density": 7.533300033413392,
"density_atomic": 0.09015868266028483,
"volume": 221.83110278307183,
"volume_molar": 6.6794906295284315,
"formula_full": "Mn12 Si4 Ni4",
"formula_reduced": "Mn3SiNi",
"formula_anonymous": "ABC3",
"energy": -158.92977007,
"energy_per_atom": -7.9464885034999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.92977007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.3943806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.820000Z",
"spacegroup": 198
},
{
"id": "mp-1078526",
"created_at": "2022-09-04T14:44:31.170176Z",
"structure_string": "Ga4 Pd4\n1.0\n4.963386 0.000000 0.000000\n0.000000 4.963386 0.000000\n0.000000 0.000000 4.963386\nGa Pd\n4 4\ndirect\n0.407349 0.907349 0.592651 Ga\n0.907349 0.592651 0.407349 Ga\n0.592651 0.407349 0.907349 Ga\n0.092651 0.092651 0.092651 Ga\n0.108385 0.608385 0.891615 Pd\n0.608385 0.891615 0.108385 Pd\n0.891615 0.108385 0.608385 Pd\n0.391615 0.391615 0.391615 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd",
"density": 9.568422056260566,
"density_atomic": 0.06542682308556437,
"volume": 122.27400969076095,
"volume_molar": 9.204391220592083,
"formula_full": "Ga4 Pd4",
"formula_reduced": "GaPd",
"formula_anonymous": "AB",
"energy": -38.13290802,
"energy_per_atom": -4.7666135025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.13290802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002613,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.833000Z",
"spacegroup": 198
},
{
"id": "mp-1079910",
"created_at": "2022-09-04T14:44:43.923967Z",
"structure_string": "Si4 Tc4\n1.0\n4.785109 0.000000 0.000000\n0.000000 4.785109 0.000000\n0.000000 0.000000 4.785109\nSi Tc\n4 4\ndirect\n0.655194 0.155194 0.344806 Si\n0.155194 0.344806 0.655194 Si\n0.344806 0.655194 0.155194 Si\n0.844806 0.844806 0.844806 Si\n0.364945 0.864945 0.635055 Tc\n0.864945 0.635055 0.364945 Tc\n0.635055 0.364945 0.864945 Tc\n0.135055 0.135055 0.135055 Tc\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Si",
"Tc"
],
"chemical_system": "Si-Tc",
"density": 7.643613674892756,
"density_atomic": 0.07301540221702314,
"volume": 109.56592386112807,
"volume_molar": 8.24776769988945,
"formula_full": "Si4 Tc4",
"formula_reduced": "SiTc",
"formula_anonymous": "AB",
"energy": -67.0509386,
"energy_per_atom": -8.381367325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.3349386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.154000Z",
"spacegroup": 198
},
{
"id": "mp-1095517",
"created_at": "2022-09-04T14:44:46.882117Z",
"structure_string": "Eu4 P4 Ir4\n1.0\n6.293556 0.000000 0.000000\n0.000000 6.293556 0.000000\n0.000000 0.000000 6.293556\nEu P Ir\n4 4 4\ndirect\n0.387047 0.887047 0.612953 Eu\n0.887047 0.612953 0.387047 Eu\n0.612953 0.387047 0.887047 Eu\n0.112953 0.112953 0.112953 Eu\n0.666148 0.166148 0.333852 P\n0.166148 0.333852 0.666148 P\n0.333852 0.666148 0.166148 P\n0.833852 0.833852 0.833852 P\n0.088872 0.588872 0.911128 Ir\n0.588872 0.911128 0.088872 Ir\n0.911128 0.088872 0.588872 Ir\n0.411128 0.411128 0.411128 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"P",
"Ir"
],
"chemical_system": "Eu-Ir-P",
"density": 9.996115133367738,
"density_atomic": 0.04813854321308856,
"volume": 249.28049747748238,
"volume_molar": 12.510018704435199,
"formula_full": "Eu4 P4 Ir4",
"formula_reduced": "EuPIr",
"formula_anonymous": "ABC",
"energy": -110.88490274999998,
"energy_per_atom": -9.240408562499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.88490274999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.6779973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.167000Z",
"spacegroup": 198
},
{
"id": "mp-1190441",
"created_at": "2022-09-04T14:44:51.773468Z",
"structure_string": "Li4 Sb4 F16\n1.0\n7.020120 0.000000 0.000000\n0.000000 7.020120 0.000000\n0.000000 0.000000 7.020120\nLi Sb F\n4 4 16\ndirect\n0.168519 0.831481 0.331481 Li\n0.668519 0.668519 0.668519 Li\n0.331481 0.168519 0.831481 Li\n0.831481 0.331481 0.168519 Li\n0.655093 0.844907 0.155093 Sb\n0.844907 0.155093 0.655093 Sb\n0.344907 0.344907 0.344907 Sb\n0.155093 0.655093 0.844907 Sb\n0.931954 0.871673 0.213431 F\n0.786569 0.431954 0.628327 F\n0.371673 0.286569 0.068046 F\n0.431954 0.628327 0.786569 F\n0.286569 0.068046 0.371673 F\n0.871673 0.213431 0.931954 F\n0.068046 0.371673 0.286569 F\n0.213431 0.931954 0.871673 F\n0.628327 0.786569 0.431954 F\n0.568046 0.128327 0.713431 F\n0.713431 0.568046 0.128327 F\n0.128327 0.713431 0.568046 F\n0.323878 0.676122 0.176122 F\n0.823878 0.823878 0.823878 F\n0.176122 0.323878 0.676122 F\n0.676122 0.176122 0.323878 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Sb",
"F"
],
"chemical_system": "F-Li-Sb",
"density": 3.9299035702366094,
"density_atomic": 0.06937094872494863,
"volume": 345.9661492472658,
"volume_molar": 8.681070204009176,
"formula_full": "Li4 Sb4 F16",
"formula_reduced": "LiSbF4",
"formula_anonymous": "ABC4",
"energy": -123.17396061,
"energy_per_atom": -5.13224835875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.78196061,
"band_gap": 5.135,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.356000Z",
"spacegroup": 198
},
{
"id": "mp-21441",
"created_at": "2022-09-04T14:44:52.865435Z",
"structure_string": "Ce4 Si4 Ir4\n1.0\n6.334098 0.000000 0.000000\n0.000000 6.334098 0.000000\n0.000000 0.000000 6.334098\nCe Si Ir\n4 4 4\ndirect\n0.376587 0.123413 0.876587 Ce\n0.623413 0.623413 0.623413 Ce\n0.123413 0.876587 0.376587 Ce\n0.876587 0.376587 0.123413 Ce\n0.083681 0.416319 0.583681 Si\n0.583681 0.083681 0.416319 Si\n0.416319 0.583681 0.083681 Si\n0.916319 0.916319 0.916319 Si\n0.312081 0.312081 0.312081 Ir\n0.812081 0.187919 0.687919 Ir\n0.187919 0.687919 0.812081 Ir\n0.687919 0.812081 0.187919 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ir"
],
"chemical_system": "Ce-Ir-Si",
"density": 9.42023698392472,
"density_atomic": 0.04722010090715975,
"volume": 254.12906303596014,
"volume_molar": 12.753341573412207,
"formula_full": "Ce4 Si4 Ir4",
"formula_reduced": "CeSiIr",
"formula_anonymous": "ABC",
"energy": -91.77573354,
"energy_per_atom": -7.647977795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.77573354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6902119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.003000Z",
"spacegroup": 198
}
]
}