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=total_magnetization&page=21",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=19",
"results": [
{
"id": "mp-1522476",
"created_at": "2022-09-04T14:39:05.420468Z",
"structure_string": "K1 Sr1 Ce1 Sb1 O6\n1.0\n0.000000 -4.232164 -4.232164\n4.232164 0.000000 -4.232164\n4.232164 -4.232164 -0.000000\nK Sr Ce Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Sb\n0.737407 0.262593 0.262593 O\n0.262593 0.737407 0.737407 O\n0.737407 0.262593 0.737407 O\n0.262593 0.737407 0.262593 O\n0.737407 0.737407 0.262593 O\n0.262593 0.262593 0.737407 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Ce",
"Sb",
"O"
],
"chemical_system": "Ce-K-O-Sb-Sr",
"density": 5.307704194180307,
"density_atomic": 0.06596028727097356,
"volume": 151.60637428576806,
"volume_molar": 9.129949260621398,
"formula_full": "K1 Sr1 Ce1 Sb1 O6",
"formula_reduced": "KSrCeSbO6",
"formula_anonymous": "ABCDE6",
"energy": -70.95420143,
"energy_per_atom": -7.095420143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.83220143,
"band_gap": 1.9233,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.765000Z",
"spacegroup": 216
},
{
"id": "mp-557626",
"created_at": "2022-09-04T14:39:07.799526Z",
"structure_string": "Gd8 Ti4 O20\n1.0\n3.770939 0.000000 0.000000\n0.000000 10.563077 0.000000\n0.000000 0.000000 11.417061\nGd Ti O\n8 4 20\ndirect\n0.750000 0.363214 0.443918 Gd\n0.250000 0.636786 0.556082 Gd\n0.750000 0.888075 0.722675 Gd\n0.750000 0.388075 0.777325 Gd\n0.250000 0.111925 0.277325 Gd\n0.250000 0.611925 0.222675 Gd\n0.750000 0.863214 0.056082 Gd\n0.250000 0.136786 0.943918 Gd\n0.250000 0.176912 0.620714 Ti\n0.750000 0.323088 0.120714 Ti\n0.750000 0.823088 0.379286 Ti\n0.250000 0.676912 0.879286 Ti\n0.750000 0.239381 0.270005 O\n0.250000 0.260619 0.770005 O\n0.250000 0.224119 0.459071 O\n0.750000 0.006483 0.895687 O\n0.750000 0.987906 0.344398 O\n0.250000 0.493517 0.395687 O\n0.750000 0.506483 0.604313 O\n0.750000 0.775881 0.540929 O\n0.250000 0.765165 0.382132 O\n0.750000 0.734835 0.882132 O\n0.750000 0.275881 0.959071 O\n0.750000 0.487906 0.155602 O\n0.250000 0.265165 0.117868 O\n0.250000 0.012094 0.655602 O\n0.750000 0.234835 0.617868 O\n0.250000 0.993517 0.104313 O\n0.750000 0.739381 0.229995 O\n0.250000 0.724119 0.040929 O\n0.250000 0.512094 0.844398 O\n0.250000 0.760619 0.729995 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Gd",
"Ti",
"O"
],
"chemical_system": "Gd-O-Ti",
"density": 6.4609233834758495,
"density_atomic": 0.07036483993871652,
"volume": 454.77258283924255,
"volume_molar": 8.558451586395872,
"formula_full": "Gd8 Ti4 O20",
"formula_reduced": "Gd2TiO5",
"formula_anonymous": "AB2C5",
"energy": -365.65820978,
"energy_per_atom": -11.426819055625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.91820978,
"band_gap": 2.8111000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.925000Z",
"spacegroup": 62
},
{
"id": "mp-1033445",
"created_at": "2022-09-04T14:39:09.147677Z",
"structure_string": "Sr1 Mg6 Cd1 O8\n1.0\n8.974466 -0.000000 0.000000\n0.000000 4.556663 0.000000\n0.000000 0.000000 4.556663\nSr Mg Cd O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257443 0.000000 0.500000 Mg\n0.742557 -0.000000 0.500000 Mg\n0.257443 0.500000 -0.000000 Mg\n0.742557 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Cd\n0.258176 -0.000000 0.000000 O\n0.741824 0.000000 -0.000000 O\n0.252866 0.500000 0.500000 O\n0.747134 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Sr",
"density": 4.222729162305614,
"density_atomic": 0.08586527107776347,
"volume": 186.33843228084237,
"volume_molar": 7.013476676206004,
"formula_full": "Sr1 Mg6 Cd1 O8",
"formula_reduced": "SrMg6CdO8",
"formula_anonymous": "ABC6D8",
"energy": -93.54015764,
"energy_per_atom": -5.8462598525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.04415764,
"band_gap": 6.6511,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.912000Z",
"spacegroup": 123
},
{
"id": "mp-19310",
"created_at": "2022-09-04T14:39:14.691387Z",
"structure_string": "Na3 Co1 N6 O12\n1.0\n5.521362 -3.970389 0.000000\n5.521362 3.970389 0.000000\n2.666272 0.000000 6.256231\nNa Co N O\n3 1 6 12\ndirect\n0.736397 0.736397 0.736397 Na\n0.263603 0.263603 0.263603 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Co\n0.796081 0.171220 0.816427 N\n0.203919 0.828780 0.183573 N\n0.171220 0.816427 0.796081 N\n0.828780 0.183573 0.203919 N\n0.183573 0.203919 0.828780 N\n0.816427 0.796081 0.171220 N\n0.304588 0.912696 0.244188 O\n0.244188 0.304588 0.912697 O\n0.755812 0.695412 0.087304 O\n0.237567 0.233635 0.629335 O\n0.233635 0.629335 0.237567 O\n0.766365 0.370665 0.762433 O\n0.912697 0.244188 0.304588 O\n0.629335 0.237567 0.233635 O\n0.762433 0.766365 0.370665 O\n0.695412 0.087303 0.755812 O\n0.087304 0.755812 0.695412 O\n0.370665 0.762433 0.766365 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Co",
"N",
"O"
],
"chemical_system": "Co-N-Na-O",
"density": 2.445338981127864,
"density_atomic": 0.08020484952177143,
"volume": 274.2976282753096,
"volume_molar": 7.508449670945775,
"formula_full": "Na3 Co1 N6 O12",
"formula_reduced": "Na3Co(NO2)6",
"formula_anonymous": "AB3C6D12",
"energy": -143.63838632,
"energy_per_atom": -6.52901756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.75638632,
"band_gap": 2.5223,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.971000Z",
"spacegroup": 148
},
{
"id": "mp-34139",
"created_at": "2022-09-04T14:39:17.885813Z",
"structure_string": "Mn4 Cr2 O8\n1.0\n-0.060445 5.991427 -0.010515\n-2.901984 -2.901133 4.495950\n5.991871 -0.060664 -0.010485\nMn Cr O\n4 2 8\ndirect\n0.375884 0.750798 0.124650 Mn\n0.755067 0.499858 0.245598 Mn\n0.874554 0.251077 0.625821 Mn\n0.995537 0.999776 0.004624 Mn\n0.374151 0.249782 0.625311 Cr\n0.375629 0.749956 0.624266 Cr\n0.594042 0.752450 0.370969 O\n0.627550 0.247457 0.407635 O\n0.157646 0.747626 0.877782 O\n0.120785 0.252362 0.844002 O\n0.169689 0.793843 0.388490 O\n0.138507 0.294056 0.419796 O\n0.580405 0.705405 0.860578 O\n0.610555 0.205551 0.830478 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.658658969314701,
"density_atomic": 0.08694642188767887,
"volume": 161.0187020471734,
"volume_molar": 6.926266348004131,
"formula_full": "Mn4 Cr2 O8",
"formula_reduced": "Mn2CrO4",
"formula_anonymous": "AB2C4",
"energy": -126.19057610000002,
"energy_per_atom": -9.01361257857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.0245761,
"band_gap": 1.3253,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.398000Z",
"spacegroup": 15
},
{
"id": "mp-1521558",
"created_at": "2022-09-04T14:39:18.277586Z",
"structure_string": "Ba1 Ca1 Ce1 Hf1 O6\n1.0\n-0.000000 -4.298555 -4.298555\n4.298555 -0.000000 -4.298555\n4.298555 -4.298555 0.000000\nBa Ca Ce Hf O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Hf\n0.741410 0.258590 0.258590 O\n0.258590 0.741410 0.741410 O\n0.741410 0.258590 0.741410 O\n0.258590 0.741410 0.258590 O\n0.741410 0.741410 0.258590 O\n0.258590 0.258590 0.741410 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Ce",
"Hf",
"O"
],
"chemical_system": "Ba-Ca-Ce-Hf-O",
"density": 6.188405642685841,
"density_atomic": 0.06295098654697769,
"volume": 158.85374556501063,
"volume_molar": 9.566396160457197,
"formula_full": "Ba1 Ca1 Ce1 Hf1 O6",
"formula_reduced": "BaCaCeHfO6",
"formula_anonymous": "ABCDE6",
"energy": -85.06539447,
"energy_per_atom": -8.506539447,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.94339446999999,
"band_gap": 2.3769,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.574000Z",
"spacegroup": 216
},
{
"id": "mp-1238590",
"created_at": "2022-09-04T14:39:12.108014Z",
"structure_string": "As8 H24 C8 O16 F48\n1.0\n8.254296 0.000000 0.000000\n0.000000 9.786135 0.000000\n0.000000 0.000000 16.195539\nAs H C O F\n8 24 8 16 48\ndirect\n0.355556 0.495835 0.156681 As\n0.644444 0.995835 0.343319 As\n0.144444 0.504165 0.656681 As\n0.855556 0.004165 0.843319 As\n0.644444 0.504165 0.843319 As\n0.355556 0.004165 0.656681 As\n0.855556 0.495835 0.343319 As\n0.144444 0.995835 0.156681 As\n0.253792 0.791501 0.485652 H\n0.746208 0.291501 0.014348 H\n0.246208 0.208499 0.985652 H\n0.753792 0.708499 0.514348 H\n0.746208 0.208499 0.514348 H\n0.253792 0.708499 0.985652 H\n0.753792 0.791501 0.014348 H\n0.246208 0.291501 0.485652 H\n0.388039 0.644392 0.345813 H\n0.611961 0.144392 0.154187 H\n0.111961 0.355608 0.845813 H\n0.888039 0.855608 0.654187 H\n0.611961 0.355608 0.654187 H\n0.388039 0.855608 0.845813 H\n0.888039 0.644392 0.154187 H\n0.111961 0.144392 0.345813 H\n0.174247 0.803378 0.309464 H\n0.825753 0.303378 0.190536 H\n0.325753 0.196622 0.809464 H\n0.674247 0.696622 0.690536 H\n0.825753 0.196622 0.690536 H\n0.174247 0.696622 0.809464 H\n0.674247 0.803378 0.190536 H\n0.325753 0.303378 0.309464 H\n0.266096 0.762007 0.420787 C\n0.733904 0.262007 0.079213 C\n0.233904 0.237993 0.920787 C\n0.766096 0.737993 0.579213 C\n0.733904 0.237993 0.579213 C\n0.266096 0.737993 0.920787 C\n0.766096 0.762007 0.079213 C\n0.233904 0.262007 0.420787 C\n0.166012 0.817537 0.371116 O\n0.833988 0.317537 0.128884 O\n0.333988 0.182463 0.871116 O\n0.666012 0.682463 0.628884 O\n0.833988 0.182463 0.628884 O\n0.166012 0.682463 0.871116 O\n0.666012 0.817537 0.128884 O\n0.333988 0.317537 0.371116 O\n0.379226 0.676221 0.404740 O\n0.620774 0.176221 0.095260 O\n0.120774 0.323779 0.904740 O\n0.879226 0.823779 0.595260 O\n0.620774 0.323779 0.595260 O\n0.379226 0.823779 0.904740 O\n0.879226 0.676221 0.095260 O\n0.120774 0.176221 0.404740 O\n0.342740 0.653364 0.104737 F\n0.657260 0.153364 0.395263 F\n0.157260 0.346636 0.604737 F\n0.842740 0.846636 0.895263 F\n0.657260 0.346636 0.895263 F\n0.342740 0.846636 0.604737 F\n0.842740 0.653364 0.395263 F\n0.157260 0.153364 0.104737 F\n0.354851 0.404762 0.062971 F\n0.645149 0.904762 0.437029 F\n0.145149 0.595238 0.562971 F\n0.854851 0.095238 0.937029 F\n0.645149 0.595238 0.937029 F\n0.354851 0.095238 0.562971 F\n0.854851 0.404762 0.437029 F\n0.145149 0.904762 0.062971 F\n0.373438 0.336969 0.213375 F\n0.626562 0.836969 0.286625 F\n0.126562 0.663031 0.713375 F\n0.873438 0.163031 0.786625 F\n0.626562 0.663031 0.786625 F\n0.373438 0.163031 0.713375 F\n0.873438 0.336969 0.286625 F\n0.126562 0.836969 0.213375 F\n0.360444 0.587507 0.253756 F\n0.639556 0.087507 0.246244 F\n0.139556 0.412493 0.753756 F\n0.860444 0.912493 0.746244 F\n0.639556 0.412493 0.746244 F\n0.360444 0.912493 0.753756 F\n0.860444 0.587507 0.246244 F\n0.139556 0.087507 0.253756 F\n0.569315 0.503825 0.153450 F\n0.430685 0.003825 0.346550 F\n0.930685 0.496175 0.653450 F\n0.069315 0.996175 0.846550 F\n0.430685 0.496175 0.846550 F\n0.569315 0.996175 0.653450 F\n0.069315 0.503825 0.346550 F\n0.930685 0.003825 0.153450 F\n0.144472 0.484659 0.164476 F\n0.855528 0.984659 0.335524 F\n0.355528 0.515341 0.664476 F\n0.644472 0.015341 0.835524 F\n0.855528 0.515341 0.835524 F\n0.144472 0.015341 0.664476 F\n0.644472 0.484659 0.335524 F\n0.355528 0.984659 0.164476 F\n",
"nsites": 104,
"nelements": 5,
"elements": [
"As",
"H",
"C",
"O",
"F"
],
"chemical_system": "As-C-F-H-O",
"density": 2.3958732564145477,
"density_atomic": 0.07949625901194454,
"volume": 1308.2376616536596,
"volume_molar": 7.575376294241916,
"formula_full": "As8 H24 C8 O16 F48",
"formula_reduced": "AsH3C(OF3)2",
"formula_anonymous": "ABC2D3E6",
"energy": -558.78417643,
"energy_per_atom": -5.372924773365384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.61617643,
"band_gap": 5.238300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.922000Z",
"spacegroup": 61
},
{
"id": "mp-703684",
"created_at": "2022-09-04T14:39:09.181628Z",
"structure_string": "Mn2 H24 N4 Cl8 O4\n1.0\n-2.838769 -5.591220 4.219303\n6.266775 0.001661 4.217705\n-3.485366 5.679297 5.185180\nMn H N Cl O\n2 24 4 8 4\ndirect\n0.499639 0.500324 0.500340 Mn\n0.001169 0.000948 0.999644 Mn\n0.426037 0.426158 0.168288 H\n0.926353 0.926257 0.667621 H\n0.074250 0.074042 0.667316 H\n0.574063 0.573898 0.167833 H\n0.926170 0.073993 0.331978 H\n0.425540 0.573646 0.832861 H\n0.573498 0.425946 0.832171 H\n0.074203 0.926235 0.331874 H\n0.086218 0.570491 0.321331 H\n0.587476 0.070024 0.821311 H\n0.429167 0.911862 0.321050 H\n0.928238 0.413211 0.821098 H\n0.070337 0.412393 0.178991 H\n0.571156 0.912476 0.678499 H\n0.587910 0.928200 0.179139 H\n0.086666 0.429281 0.678906 H\n0.570883 0.086289 0.321453 H\n0.070144 0.587493 0.821127 H\n0.911865 0.428731 0.321088 H\n0.413285 0.928031 0.821224 H\n0.413558 0.069962 0.178482 H\n0.912463 0.571242 0.678467 H\n0.928648 0.586850 0.178551 H\n0.429231 0.086729 0.679198 H\n0.500391 0.999089 0.250030 N\n0.999389 0.500350 0.749890 N\n0.999287 0.499587 0.249989 N\n0.500302 0.999329 0.750062 N\n0.241793 0.241194 0.022036 Cl\n0.740330 0.741250 0.521565 Cl\n0.739721 0.259833 0.478043 Cl\n0.241140 0.759595 0.978029 Cl\n0.760034 0.241011 0.977736 Cl\n0.258609 0.741036 0.477940 Cl\n0.259146 0.260250 0.522840 Cl\n0.760782 0.760256 0.022126 Cl\n0.000787 0.000843 0.262693 O\n0.500167 0.500842 0.763244 O\n0.499657 0.500619 0.237202 O\n0.000298 0.000206 0.736737 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Mn",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mn-N-O",
"density": 1.8523185792470251,
"density_atomic": 0.08712919142929615,
"volume": 482.0428069056773,
"volume_molar": 6.911737227455926,
"formula_full": "Mn2 H24 N4 Cl8 O4",
"formula_reduced": "MnH12N2(Cl2O)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -211.64092182,
"energy_per_atom": -5.039069567142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.20092182,
"band_gap": 3.4053,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.528000Z",
"spacegroup": 121
},
{
"id": "mp-1200639",
"created_at": "2022-09-04T14:39:10.762861Z",
"structure_string": "Bi16 Se40 Cl56\n1.0\n12.082925 0.000000 0.000000\n0.000000 12.328590 0.000000\n0.000000 0.000000 22.582041\nBi Se Cl\n16 40 56\ndirect\n0.807613 0.325564 0.569791 Bi\n0.692387 0.674436 0.069791 Bi\n0.307613 0.174436 0.430209 Bi\n0.192387 0.825564 0.930209 Bi\n0.475034 0.473680 0.516317 Bi\n0.024966 0.526320 0.016317 Bi\n0.975034 0.026320 0.483683 Bi\n0.524966 0.973680 0.983683 Bi\n0.108866 0.535987 0.481196 Bi\n0.391134 0.464013 0.981196 Bi\n0.608866 0.964013 0.518804 Bi\n0.891134 0.035987 0.018804 Bi\n0.770236 0.662522 0.431485 Bi\n0.729764 0.337478 0.931485 Bi\n0.270236 0.837478 0.568515 Bi\n0.229764 0.162522 0.068515 Bi\n0.095056 0.634939 0.241048 Se\n0.404944 0.365061 0.741048 Se\n0.595056 0.865061 0.758952 Se\n0.904944 0.134939 0.258952 Se\n0.108165 0.778662 0.164157 Se\n0.391835 0.221338 0.664157 Se\n0.608165 0.721338 0.835843 Se\n0.891835 0.278662 0.335843 Se\n0.293291 0.795297 0.156741 Se\n0.206709 0.204703 0.656741 Se\n0.793291 0.704703 0.843259 Se\n0.706709 0.295297 0.343259 Se\n0.327735 0.935385 0.235731 Se\n0.172265 0.064615 0.735731 Se\n0.827735 0.564615 0.764269 Se\n0.672265 0.435385 0.264269 Se\n0.155556 0.917105 0.290233 Se\n0.344444 0.082895 0.790233 Se\n0.655556 0.582895 0.709767 Se\n0.844444 0.417105 0.209767 Se\n0.164618 0.742531 0.324943 Se\n0.335382 0.257469 0.824943 Se\n0.664618 0.757469 0.675057 Se\n0.835382 0.242531 0.175057 Se\n0.256291 0.520575 0.217462 Se\n0.243709 0.479425 0.717462 Se\n0.756291 0.979425 0.782538 Se\n0.743709 0.020575 0.282538 Se\n0.377027 0.558350 0.293359 Se\n0.122973 0.441650 0.793359 Se\n0.877027 0.941650 0.706641 Se\n0.622973 0.058350 0.206641 Se\n0.500000 0.688341 0.249328 Se\n0.000000 0.311659 0.749328 Se\n0.000000 0.811659 0.750672 Se\n0.500000 0.188341 0.250672 Se\n0.457874 0.841573 0.302500 Se\n0.042126 0.158427 0.802500 Se\n0.957874 0.658427 0.697500 Se\n0.542126 0.341573 0.197500 Se\n0.720061 0.318837 0.671401 Cl\n0.779939 0.681163 0.171401 Cl\n0.220061 0.181163 0.328599 Cl\n0.279939 0.818837 0.828599 Cl\n0.967023 0.445192 0.605480 Cl\n0.532977 0.554808 0.105480 Cl\n0.467023 0.054808 0.394520 Cl\n0.032977 0.945192 0.894520 Cl\n0.925745 0.156536 0.602958 Cl\n0.574255 0.843464 0.102958 Cl\n0.425745 0.343464 0.397042 Cl\n0.074255 0.656536 0.897042 Cl\n0.440809 0.529883 0.625816 Cl\n0.059191 0.470117 0.125816 Cl\n0.940809 0.970117 0.374184 Cl\n0.559191 0.029883 0.874184 Cl\n0.555937 0.284943 0.534923 Cl\n0.944063 0.715057 0.034923 Cl\n0.055937 0.215057 0.465077 Cl\n0.444063 0.784943 0.965077 Cl\n0.687022 0.537888 0.548680 Cl\n0.812978 0.462112 0.048680 Cl\n0.187022 0.962112 0.451320 Cl\n0.312978 0.037888 0.951320 Cl\n0.271540 0.372101 0.527966 Cl\n0.228460 0.627899 0.027966 Cl\n0.771540 0.127899 0.472034 Cl\n0.728460 0.872101 0.972034 Cl\n0.131743 0.482942 0.372348 Cl\n0.368257 0.517058 0.872348 Cl\n0.631743 0.017058 0.627652 Cl\n0.868257 0.982942 0.127652 Cl\n0.296956 0.640779 0.464235 Cl\n0.203044 0.359221 0.964235 Cl\n0.796956 0.859221 0.535765 Cl\n0.703044 0.140779 0.035765 Cl\n0.010531 0.720407 0.463277 Cl\n0.489469 0.279593 0.963277 Cl\n0.510531 0.779593 0.536723 Cl\n0.989469 0.220407 0.036723 Cl\n0.885780 0.456915 0.450330 Cl\n0.614220 0.543085 0.950330 Cl\n0.385780 0.043085 0.549670 Cl\n0.114220 0.956915 0.049670 Cl\n0.839707 0.647813 0.326648 Cl\n0.660293 0.352187 0.826648 Cl\n0.339707 0.852187 0.673352 Cl\n0.160293 0.147813 0.173352 Cl\n0.590282 0.562661 0.401904 Cl\n0.909718 0.437339 0.901904 Cl\n0.090282 0.937339 0.598096 Cl\n0.409718 0.062661 0.098096 Cl\n0.663464 0.845074 0.399904 Cl\n0.836536 0.154926 0.899904 Cl\n0.163464 0.654926 0.600096 Cl\n0.336536 0.345074 0.100096 Cl\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Bi",
"Se",
"Cl"
],
"chemical_system": "Bi-Cl-Se",
"density": 4.189651218609798,
"density_atomic": 0.03329425806210171,
"volume": 3363.943410034648,
"volume_molar": 18.08762564634201,
"formula_full": "Bi16 Se40 Cl56",
"formula_reduced": "Bi2Se5Cl7",
"formula_anonymous": "A2B5C7",
"energy": -404.26684842,
"energy_per_atom": -3.6095254323214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.88284842,
"band_gap": 1.4358000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.332000Z",
"spacegroup": 19
},
{
"id": "mp-1518979",
"created_at": "2022-09-04T14:39:13.012108Z",
"structure_string": "K1 La1 Al1 Bi1 O6\n1.0\n0.000000 -4.018492 -4.018492\n4.018492 0.000000 -4.018492\n4.018492 -4.018492 0.000000\nK La Al Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Bi\n0.761631 0.238369 0.238369 O\n0.238369 0.761631 0.761631 O\n0.761631 0.238369 0.761631 O\n0.238369 0.761631 0.238369 O\n0.761631 0.761631 0.238369 O\n0.238369 0.238369 0.761631 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-K-La-O",
"density": 6.524807236510718,
"density_atomic": 0.07705142590218139,
"volume": 129.78345154436514,
"volume_molar": 7.815742135188063,
"formula_full": "K1 La1 Al1 Bi1 O6",
"formula_reduced": "KLaAlBiO6",
"formula_anonymous": "ABCDE6",
"energy": -68.09899354000001,
"energy_per_atom": -6.809899354000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.97699354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.479000Z",
"spacegroup": 216
},
{
"id": "mp-23883",
"created_at": "2022-09-04T14:39:05.877594Z",
"structure_string": "Be16 B8 H8 O32\n1.0\n4.458601 0.000000 0.000000\n0.000000 9.891237 0.000000\n0.000000 0.000000 12.232268\nBe B H O\n16 8 8 32\ndirect\n0.275997 0.237635 0.068348 Be\n0.775997 0.262365 0.931652 Be\n0.724003 0.737635 0.431652 Be\n0.759453 0.002841 0.311003 Be\n0.724003 0.762365 0.931652 Be\n0.224003 0.737635 0.068348 Be\n0.275997 0.262365 0.568348 Be\n0.775997 0.237635 0.431652 Be\n0.259453 0.497159 0.688997 Be\n0.240547 0.502841 0.188997 Be\n0.740547 0.997159 0.811003 Be\n0.240547 0.997159 0.688997 Be\n0.740547 0.502841 0.311003 Be\n0.759453 0.497159 0.811003 Be\n0.224003 0.762365 0.568348 Be\n0.259453 0.002841 0.188997 Be\n0.272220 0.107336 0.392589 B\n0.772220 0.107336 0.107411 B\n0.272220 0.392664 0.892589 B\n0.227780 0.607336 0.392589 B\n0.727780 0.892664 0.607411 B\n0.227780 0.892664 0.892589 B\n0.727780 0.607336 0.107411 B\n0.772220 0.392664 0.607411 B\n0.961805 0.316831 0.276544 H\n0.961805 0.183169 0.776544 H\n0.538195 0.816831 0.276544 H\n0.038195 0.683169 0.723456 H\n0.538195 0.683169 0.776544 H\n0.038195 0.816831 0.223456 H\n0.461805 0.183169 0.723456 H\n0.461805 0.316831 0.223456 H\n0.617540 0.037661 0.187447 O\n0.581388 0.397865 0.896247 O\n0.918612 0.602135 0.396247 O\n0.418612 0.897865 0.603753 O\n0.918612 0.897865 0.896247 O\n0.418612 0.602135 0.103753 O\n0.081388 0.397865 0.603753 O\n0.581388 0.102135 0.396247 O\n0.616581 0.188338 0.035084 O\n0.116581 0.311662 0.964916 O\n0.383419 0.688338 0.464916 O\n0.883419 0.811662 0.535084 O\n0.081388 0.102135 0.103753 O\n0.883419 0.688338 0.035084 O\n0.616581 0.311662 0.535084 O\n0.116581 0.188338 0.464916 O\n0.383419 0.811662 0.964916 O\n0.793483 0.159841 0.825403 O\n0.706517 0.840159 0.325403 O\n0.206517 0.659841 0.674597 O\n0.706517 0.659841 0.825403 O\n0.206517 0.840159 0.174597 O\n0.293483 0.159841 0.674597 O\n0.793483 0.340159 0.325403 O\n0.117540 0.037661 0.312553 O\n0.617540 0.462339 0.687447 O\n0.882460 0.537661 0.187447 O\n0.382460 0.962339 0.812553 O\n0.882460 0.962339 0.687447 O\n0.382460 0.537661 0.312553 O\n0.117540 0.462339 0.812553 O\n0.293483 0.340159 0.174597 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Be",
"B",
"H",
"O"
],
"chemical_system": "B-Be-H-O",
"density": 2.3108675955073466,
"density_atomic": 0.11863798705670768,
"volume": 539.4562196120935,
"volume_molar": 5.076064513064843,
"formula_full": "Be16 B8 H8 O32",
"formula_reduced": "Be2BHO4",
"formula_anonymous": "ABC2D4",
"energy": -472.83924539,
"energy_per_atom": -7.38811320921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.85524539,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.945000Z",
"spacegroup": 61
},
{
"id": "mp-1025896",
"created_at": "2022-09-04T14:39:46.358311Z",
"structure_string": "Mo2 W1 Se2 S4\n1.0\n1.617095 -2.800890 0.000000\n1.617095 2.800890 0.000000\n0.000000 0.000000 29.693243\nMo W Se S\n2 1 2 4\ndirect\n0.333333 0.666667 0.768648 Mo\n0.333333 0.666667 0.231352 Mo\n0.666667 0.333333 0.000000 W\n0.333333 0.666667 0.057794 Se\n0.333333 0.666667 0.942206 Se\n0.666667 0.333333 0.716426 S\n0.666667 0.333333 0.179124 S\n0.666667 0.333333 0.820876 S\n0.666667 0.333333 0.283574 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.086224874171117,
"density_atomic": 0.033459796404287846,
"volume": 268.97952071360055,
"volume_molar": 17.998139281051536,
"formula_full": "Mo2 W1 Se2 S4",
"formula_reduced": "Mo2W(SeS2)2",
"formula_anonymous": "AB2C2D4",
"energy": -67.89357919,
"energy_per_atom": -7.54373102111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.93757919,
"band_gap": 0.5863,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.942000Z",
"spacegroup": 187
}
]
}