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=is_gap_direct&page=12177",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12175",
"results": [
{
"id": "mp-1521090",
"created_at": "2022-09-04T14:47:23.354203Z",
"structure_string": "Ba2 Ca2 Ce2 Sn2 O12\n1.0\n5.958211 -0.009915 -0.014107\n-0.011691 6.010881 -0.009285\n-0.020897 -0.014040 8.480567\nBa Ca Ce Sn O\n2 2 2 2 12\ndirect\n0.505865 0.530106 0.249992 Ba\n0.494135 0.469894 0.750008 Ba\n0.992961 0.037262 0.253246 Ca\n0.007039 0.962739 0.746754 Ca\n-0.000000 0.500000 -0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.000000 -0.000000 Sn\n-0.000000 0.500000 0.500000 Sn\n0.215227 0.197576 0.940846 O\n0.278641 0.707684 0.530303 O\n0.784773 0.802424 0.059154 O\n0.721359 0.292316 0.469697 O\n0.295027 0.721828 0.966445 O\n0.193717 0.211316 0.554341 O\n0.704973 0.278172 0.033555 O\n0.806283 0.788684 0.445659 O\n0.394872 0.000519 0.240815 O\n0.062386 0.442224 0.258813 O\n0.605128 0.999481 0.759185 O\n0.937614 0.557776 0.741187 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Ce",
"Sn",
"O"
],
"chemical_system": "Ba-Ca-Ce-O-Sn",
"density": 5.819725216877402,
"density_atomic": 0.06585005667252158,
"volume": 303.72031567811473,
"volume_molar": 9.145232463426208,
"formula_full": "Ba2 Ca2 Ce2 Sn2 O12",
"formula_reduced": "BaCaCeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -148.90435834,
"energy_per_atom": -7.445217916999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.66035834,
"band_gap": 2.1723000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.069000Z",
"spacegroup": 2
},
{
"id": "mp-558277",
"created_at": "2022-09-04T14:47:23.292485Z",
"structure_string": "Ti6 Bi8 O24\n1.0\n2.715103 16.789611 0.000000\n-2.715103 16.789611 0.000000\n0.000000 0.008123 5.495984\nTi Bi O\n6 8 24\ndirect\n0.997313 0.506564 0.519211 Ti\n0.125024 0.631647 0.528526 Ti\n0.372679 0.868905 0.023894 Ti\n0.868905 0.372679 0.523894 Ti\n0.631647 0.125024 0.028526 Ti\n0.506564 0.997313 0.019211 Ti\n0.700131 0.219388 0.460384 Bi\n0.785415 0.287954 0.967985 Bi\n0.219388 0.700131 0.960384 Bi\n0.428080 0.937924 0.474998 Bi\n0.287954 0.785415 0.467985 Bi\n0.562637 0.069832 0.482156 Bi\n0.069832 0.562637 0.982156 Bi\n0.937924 0.428080 0.974998 Bi\n0.299826 0.225254 0.768329 O\n0.363601 0.774120 0.029479 O\n0.928002 0.823592 0.847468 O\n0.639080 0.981065 0.071674 O\n0.501014 0.497741 0.737068 O\n0.014779 0.374389 0.566266 O\n0.981065 0.639080 0.571674 O\n0.327490 0.394198 0.269158 O\n0.374389 0.014779 0.066266 O\n0.622403 0.239201 0.039498 O\n0.657959 0.620378 0.269216 O\n0.774120 0.363601 0.529479 O\n0.789405 0.698217 0.846141 O\n0.163572 0.091787 0.322865 O\n0.823592 0.928002 0.347468 O\n0.000914 0.997324 0.733383 O\n0.620378 0.657959 0.769216 O\n0.239201 0.622403 0.539498 O\n0.698217 0.789405 0.346141 O\n0.497741 0.501014 0.237068 O\n0.394198 0.327490 0.769158 O\n0.997324 0.000914 0.233383 O\n0.091787 0.163572 0.822865 O\n0.225254 0.299826 0.268329 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ti",
"density": 7.7647002716704945,
"density_atomic": 0.07583700924597456,
"volume": 501.07461222196133,
"volume_molar": 7.940899594902809,
"formula_full": "Ti6 Bi8 O24",
"formula_reduced": "Ti3(BiO3)4",
"formula_anonymous": "A3B4C12",
"energy": -293.87805605,
"energy_per_atom": -7.7336330539473686,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.39005605,
"band_gap": 2.3376,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.045000Z",
"spacegroup": 9
},
{
"id": "mp-1227036",
"created_at": "2022-09-04T14:47:19.104453Z",
"structure_string": "Cs4 Na4 Sn2 Ge2 F24\n1.0\n-6.679984 0.000000 0.000000\n0.000000 0.000000 -8.619011\n0.000000 -11.320648 0.000000\nCs Na Sn Ge F\n4 4 2 2 24\ndirect\n0.821934 0.495504 0.750285 Cs\n0.178066 0.004496 0.250285 Cs\n0.178066 0.495504 0.250285 Cs\n0.821934 0.004496 0.750285 Cs\n0.297062 0.250000 0.928149 Na\n0.703695 0.750000 0.071973 Na\n0.296305 0.750000 0.571973 Na\n0.702938 0.250000 0.428149 Na\n0.270235 0.750000 0.921066 Sn\n0.729765 0.750000 0.421066 Sn\n0.731662 0.250000 0.078353 Ge\n0.268338 0.250000 0.578353 Ge\n0.994866 0.250000 0.030078 F\n0.985225 0.750000 0.972519 F\n0.014775 0.750000 0.472519 F\n0.005134 0.250000 0.530078 F\n0.183611 0.250000 0.733580 F\n0.828693 0.750000 0.253870 F\n0.171307 0.750000 0.753870 F\n0.816389 0.250000 0.233580 F\n0.648002 0.250000 0.921555 F\n0.362389 0.750000 0.091263 F\n0.637611 0.750000 0.591263 F\n0.351998 0.250000 0.421555 F\n0.464778 0.250000 0.122377 F\n0.561711 0.750000 0.875675 F\n0.438289 0.750000 0.375675 F\n0.535222 0.250000 0.622377 F\n0.733407 0.461773 0.077905 F\n0.265197 0.981198 0.921630 F\n0.734803 0.518802 0.421630 F\n0.266593 0.038227 0.577905 F\n0.265197 0.518802 0.921630 F\n0.733407 0.038227 0.077905 F\n0.266593 0.461773 0.577905 F\n0.734803 0.981198 0.421630 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cs",
"Na",
"Sn",
"Ge",
"F"
],
"chemical_system": "Cs-F-Ge-Na-Sn",
"density": 3.7253267781610595,
"density_atomic": 0.055232964898967035,
"volume": 651.7846736247409,
"volume_molar": 10.903164027163468,
"formula_full": "Cs4 Na4 Sn2 Ge2 F24",
"formula_reduced": "Cs2Na2SnGeF12",
"formula_anonymous": "ABC2D2E12",
"energy": -180.73917457,
"energy_per_atom": -5.020532626944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.65117457,
"band_gap": 5.0789,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0077236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.888000Z",
"spacegroup": 26
},
{
"id": "mp-697283",
"created_at": "2022-09-04T14:47:24.044115Z",
"structure_string": "H32 W4 S16 N8\n1.0\n7.125847 0.000000 0.000000\n0.000000 9.782991 0.000000\n0.000000 0.000000 12.468748\nH W S N\n32 4 16 8\ndirect\n0.750000 0.991348 0.238679 H\n0.750000 0.491348 0.261321 H\n0.250000 0.008652 0.761321 H\n0.250000 0.508652 0.738679 H\n0.750000 0.030823 0.107884 H\n0.750000 0.530823 0.392116 H\n0.250000 0.969177 0.892116 H\n0.250000 0.469177 0.607884 H\n0.631515 0.890352 0.152456 H\n0.868485 0.390352 0.347544 H\n0.131515 0.109648 0.847544 H\n0.368485 0.609648 0.652456 H\n0.368485 0.109648 0.847544 H\n0.131515 0.609648 0.652456 H\n0.868485 0.890352 0.152456 H\n0.631515 0.390352 0.347544 H\n0.750000 0.744983 0.833985 H\n0.750000 0.244983 0.666015 H\n0.250000 0.255017 0.166015 H\n0.250000 0.755017 0.333985 H\n0.750000 0.573260 0.846746 H\n0.750000 0.073260 0.653254 H\n0.250000 0.426740 0.153254 H\n0.250000 0.926740 0.346746 H\n0.630786 0.670417 0.935472 H\n0.869214 0.170417 0.564528 H\n0.130786 0.329583 0.064528 H\n0.369214 0.829583 0.435472 H\n0.369214 0.329583 0.064528 H\n0.130786 0.829583 0.435472 H\n0.869214 0.670417 0.935472 H\n0.630786 0.170417 0.564528 H\n0.750000 0.252164 0.928447 W\n0.750000 0.752164 0.571553 W\n0.250000 0.747836 0.071553 W\n0.250000 0.247836 0.428447 W\n0.750000 0.031645 0.889829 S\n0.750000 0.531645 0.610171 S\n0.250000 0.968355 0.110171 S\n0.250000 0.468355 0.389829 S\n0.750000 0.281838 0.103759 S\n0.750000 0.781838 0.396241 S\n0.250000 0.718162 0.896241 S\n0.250000 0.218162 0.603759 S\n0.498586 0.349845 0.859507 S\n0.001414 0.849845 0.640493 S\n0.998586 0.650155 0.140493 S\n0.501414 0.150155 0.359507 S\n0.501414 0.650155 0.140493 S\n0.998586 0.150155 0.359507 S\n0.001414 0.349845 0.859507 S\n0.498586 0.849845 0.640493 S\n0.750000 0.950774 0.162381 N\n0.750000 0.450774 0.337619 N\n0.250000 0.049226 0.837619 N\n0.250000 0.549226 0.662381 N\n0.750000 0.665108 0.888057 N\n0.750000 0.165108 0.611943 N\n0.250000 0.334892 0.111943 N\n0.250000 0.834892 0.388057 N\n",
"nsites": 60,
"nelements": 4,
"elements": [
"H",
"W",
"S",
"N"
],
"chemical_system": "H-N-S-W",
"density": 2.660590726040341,
"density_atomic": 0.0690271997171835,
"volume": 869.2225708971316,
"volume_molar": 8.724301122852676,
"formula_full": "H32 W4 S16 N8",
"formula_reduced": "H8W(S2N)2",
"formula_anonymous": "AB2C4D8",
"energy": -329.00513508999995,
"energy_per_atom": -5.483418918166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.06913509,
"band_gap": 1.9874,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.167000Z",
"spacegroup": 62
},
{
"id": "mp-1232029",
"created_at": "2022-09-04T14:47:23.691309Z",
"structure_string": "Y16 Mg8 S32\n1.0\n7.579476 0.000000 0.000000\n0.000000 12.677566 0.000000\n0.000000 0.000000 12.816068\nY Mg S\n16 8 32\ndirect\n0.881939 0.109160 0.685312 Y\n0.118061 0.890840 0.185312 Y\n0.881939 0.390840 0.185312 Y\n0.118061 0.609160 0.685312 Y\n0.381057 0.127648 0.326614 Y\n0.618943 0.872352 0.826614 Y\n0.381057 0.372352 0.826614 Y\n0.618943 0.627648 0.326614 Y\n0.628252 0.133214 0.991950 Y\n0.371748 0.866786 0.491950 Y\n0.628252 0.366786 0.491950 Y\n0.371748 0.633214 0.991950 Y\n0.128554 0.133622 0.991151 Y\n0.871446 0.866378 0.491151 Y\n0.128554 0.366378 0.491151 Y\n0.871446 0.633622 0.991151 Y\n0.381008 0.109952 0.691091 Mg\n0.618992 0.890048 0.191091 Mg\n0.381008 0.390048 0.191091 Mg\n0.618992 0.609952 0.691091 Mg\n0.878050 0.125920 0.321208 Mg\n0.121950 0.874080 0.821208 Mg\n0.878050 0.374080 0.821208 Mg\n0.121950 0.625920 0.321208 Mg\n0.877648 0.012935 0.877445 S\n0.122352 0.987065 0.377445 S\n0.877648 0.487065 0.377445 S\n0.122352 0.512935 0.877445 S\n0.376944 0.033081 0.130615 S\n0.623056 0.966919 0.630615 S\n0.376944 0.466919 0.630615 S\n0.623056 0.533081 0.130615 S\n0.372303 0.020688 0.869314 S\n0.627697 0.979312 0.369314 S\n0.372303 0.479312 0.369314 S\n0.627697 0.520688 0.869314 S\n0.872153 0.040991 0.137070 S\n0.127847 0.959009 0.637070 S\n0.872153 0.459009 0.637070 S\n0.127847 0.540991 0.137070 S\n0.878985 0.212487 0.501970 S\n0.121015 0.787513 0.001970 S\n0.878985 0.287513 0.001970 S\n0.121015 0.712487 0.501970 S\n0.379441 0.212960 0.519613 S\n0.620559 0.787040 0.019613 S\n0.379441 0.287040 0.019613 S\n0.620559 0.712960 0.519613 S\n0.127520 0.232567 0.776592 S\n0.872480 0.767433 0.276592 S\n0.127520 0.267433 0.276592 S\n0.872480 0.732567 0.776592 S\n0.630488 0.230907 0.777054 S\n0.369512 0.769093 0.277054 S\n0.630488 0.269093 0.277054 S\n0.369512 0.730907 0.777054 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Y",
"Mg",
"S"
],
"chemical_system": "Mg-S-Y",
"density": 3.5638435449538606,
"density_atomic": 0.04547347690446218,
"volume": 1231.4870956019834,
"volume_molar": 13.243193988997717,
"formula_full": "Y16 Mg8 S32",
"formula_reduced": "Y2MgS4",
"formula_anonymous": "AB2C4",
"energy": -369.59565839,
"energy_per_atom": -6.599922471249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.49965839,
"band_gap": 1.4239000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0132065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.965000Z",
"spacegroup": 29
},
{
"id": "mp-625941",
"created_at": "2022-09-04T14:47:18.971314Z",
"structure_string": "Te1 H6 O6\n1.0\n0.000000 3.893369 4.453338\n3.701474 0.000000 4.453338\n3.701474 3.893369 0.000000\nTe H O\n1 6 6\ndirect\n0.024106 0.975894 0.975894 Te\n0.141343 0.372230 0.858657 H\n0.212789 0.787211 0.420194 H\n0.548506 0.451494 0.232977 H\n0.767023 0.232977 0.451494 H\n0.627770 0.858657 0.372230 H\n0.579806 0.420194 0.787211 H\n0.273096 0.726904 0.726904 O\n0.226265 0.208440 0.773735 O\n0.265976 0.734024 0.238251 O\n0.738167 0.261833 0.261833 O\n0.791560 0.773735 0.208440 O\n0.761749 0.238251 0.734024 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Te",
"H",
"O"
],
"chemical_system": "H-O-Te",
"density": 2.9709021776803763,
"density_atomic": 0.10128087119384392,
"volume": 128.35592591930794,
"volume_molar": 5.945980409740037,
"formula_full": "Te1 H6 O6",
"formula_reduced": "Te(HO)6",
"formula_anonymous": "AB6C6",
"energy": -69.0485226,
"energy_per_atom": -5.3114248153846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.9265226,
"band_gap": 1.9116,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.897000Z",
"spacegroup": 42
},
{
"id": "mp-1219930",
"created_at": "2022-09-04T14:47:23.963459Z",
"structure_string": "Pr8 B6 O20 F2\n1.0\n6.344923 -0.044330 -2.005322\n-3.356710 7.839325 -2.481035\n0.133333 0.122573 8.839591\nPr B O F\n8 6 20 2\ndirect\n0.667904 0.833088 0.191160 Pr\n0.332096 0.166912 0.808840 Pr\n0.645996 0.457730 0.342620 Pr\n0.354004 0.542270 0.657380 Pr\n0.785499 0.197023 0.640900 Pr\n0.214501 0.802977 0.359100 Pr\n0.002034 0.235970 0.146800 Pr\n0.997966 0.764030 0.853200 Pr\n0.251575 0.496163 0.015083 B\n0.748425 0.503837 0.984917 B\n0.427197 0.071731 0.166225 B\n0.572803 0.928269 0.833775 B\n0.219135 0.172828 0.455069 B\n0.780865 0.827172 0.544931 B\n0.707888 0.864004 0.926442 O\n0.292112 0.135996 0.073558 O\n0.036240 0.042978 0.293933 O\n0.963760 0.957022 0.706067 O\n0.330651 0.902973 0.144121 O\n0.669349 0.097027 0.855879 O\n0.372203 0.096525 0.533865 O\n0.627797 0.903475 0.466135 O\n0.344034 0.319611 0.418187 O\n0.655966 0.680389 0.581813 O\n0.346325 0.554114 0.193110 O\n0.653675 0.445886 0.806890 O\n0.094043 0.329808 0.923229 O\n0.905957 0.670192 0.076771 O\n0.660001 0.164225 0.265313 O\n0.339999 0.835775 0.734687 O\n0.866990 0.753468 0.412292 O\n0.133010 0.246532 0.587708 O\n0.321085 0.600110 0.933751 O\n0.678915 0.399890 0.066249 O\n0.932135 0.493611 0.625427 F\n0.067865 0.506389 0.374573 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Pr",
"B",
"O",
"F"
],
"chemical_system": "B-F-O-Pr",
"density": 5.807411239481053,
"density_atomic": 0.08122185499563192,
"volume": 443.2304581314483,
"volume_molar": 7.414433911074634,
"formula_full": "Pr8 B6 O20 F2",
"formula_reduced": "Pr4B3O10F",
"formula_anonymous": "AB3C4D10",
"energy": -308.77762611,
"energy_per_atom": -8.577156280833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.11362611,
"band_gap": 4.5125,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.968000Z",
"spacegroup": 2
},
{
"id": "mp-1228797",
"created_at": "2022-09-04T14:47:19.022805Z",
"structure_string": "Ba12 Mn1 Ru5 Cl4 O24\n1.0\n2.958600 -5.124446 0.000000\n2.958600 5.124446 0.000000\n0.000000 0.000000 30.102537\nBa Mn Ru Cl O\n12 1 5 4 24\ndirect\n0.333333 0.666667 0.893162 Ba\n0.333333 0.666667 0.395067 Ba\n0.666667 0.333333 0.604933 Ba\n0.666667 0.333333 0.106838 Ba\n0.333333 0.666667 0.682042 Ba\n0.333333 0.666667 0.181682 Ba\n0.666667 0.333333 0.818318 Ba\n0.666667 0.333333 0.317958 Ba\n0.333333 0.666667 0.538356 Ba\n0.333333 0.666667 0.039632 Ba\n0.666667 0.333333 0.960368 Ba\n0.666667 0.333333 0.461644 Ba\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.912372 Ru\n0.000000 0.000000 0.410664 Ru\n0.000000 0.000000 0.589336 Ru\n0.000000 0.000000 0.087628 Ru\n0.000000 0.000000 0.000000 Ru\n0.333333 0.666667 0.789020 Cl\n0.333333 0.666667 0.289393 Cl\n0.666667 0.333333 0.710607 Cl\n0.666667 0.333333 0.210980 Cl\n0.317791 0.158896 0.879592 O\n0.321313 0.160657 0.379508 O\n0.841104 0.682209 0.879592 O\n0.839343 0.678687 0.379508 O\n0.841104 0.158896 0.879592 O\n0.839343 0.160657 0.379508 O\n0.678687 0.839343 0.620492 O\n0.682209 0.841104 0.120408 O\n0.160657 0.321313 0.620492 O\n0.158896 0.317791 0.120408 O\n0.160657 0.839343 0.620492 O\n0.158896 0.841104 0.120408 O\n0.297326 0.148663 0.540485 O\n0.309396 0.154698 0.041356 O\n0.851337 0.702674 0.540485 O\n0.845302 0.690604 0.041356 O\n0.851337 0.148663 0.540485 O\n0.845302 0.154698 0.041356 O\n0.690604 0.845302 0.958644 O\n0.702674 0.851337 0.459515 O\n0.154698 0.309396 0.958644 O\n0.148663 0.297326 0.459515 O\n0.154698 0.845302 0.958644 O\n0.148663 0.851337 0.459515 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ba",
"Mn",
"Ru",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Mn-O-Ru",
"density": 4.973737621897802,
"density_atomic": 0.05039547734826848,
"volume": 912.7803211805573,
"volume_molar": 11.949764298059401,
"formula_full": "Ba12 Mn1 Ru5 Cl4 O24",
"formula_reduced": "Ba12MnRu5(ClO6)4",
"formula_anonymous": "AB4C5D12E24",
"energy": -318.40948402000004,
"energy_per_atom": -6.92194530478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.79748402,
"band_gap": 0.0043000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.7558661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.287000Z",
"spacegroup": 164
},
{
"id": "mp-1201015",
"created_at": "2022-09-04T14:47:19.587890Z",
"structure_string": "K16 U4 C8 O44\n1.0\n9.294618 0.000000 0.000000\n0.000000 7.124623 0.000000\n0.000000 6.531746 18.291237\nK U C O\n16 4 8 44\ndirect\n0.819209 0.295284 0.802374 K\n0.680791 0.295284 0.302374 K\n0.180791 0.704716 0.197626 K\n0.319209 0.704716 0.697626 K\n0.481899 0.207069 0.702932 K\n0.018101 0.207069 0.202932 K\n0.518101 0.792931 0.297068 K\n0.981899 0.792931 0.797068 K\n0.590880 0.720432 0.515956 K\n0.909120 0.720432 0.015956 K\n0.409120 0.279568 0.484044 K\n0.090880 0.279568 0.984044 K\n0.012010 0.617591 0.583592 K\n0.487990 0.617591 0.083592 K\n0.987990 0.382409 0.416408 K\n0.512010 0.382409 0.916408 K\n0.819827 0.062500 0.612652 U\n0.680173 0.062500 0.112652 U\n0.180173 0.937500 0.387348 U\n0.319827 0.937500 0.887348 U\n0.128381 0.102611 0.610332 C\n0.371619 0.102611 0.110332 C\n0.871619 0.897389 0.389668 C\n0.628381 0.897389 0.889668 C\n0.664928 0.700924 0.689729 C\n0.835072 0.700924 0.189729 C\n0.335072 0.299076 0.310271 C\n0.164928 0.299076 0.810271 C\n0.629852 0.288504 0.574139 O\n0.870148 0.288504 0.074139 O\n0.370148 0.711496 0.425861 O\n0.129852 0.711496 0.925861 O\n0.752030 0.394405 0.543076 O\n0.747970 0.394405 0.043076 O\n0.247970 0.605595 0.456924 O\n0.252030 0.605595 0.956924 O\n0.820701 0.125315 0.697914 O\n0.679299 0.125315 0.197914 O\n0.179299 0.874685 0.302086 O\n0.320701 0.874685 0.802086 O\n0.816038 0.986685 0.530432 O\n0.683962 0.986685 0.030432 O\n0.183962 0.013315 0.469568 O\n0.316038 0.013315 0.969568 O\n0.041165 0.247551 0.573868 O\n0.458835 0.247551 0.073868 O\n0.958835 0.752449 0.426132 O\n0.541165 0.752449 0.926132 O\n0.263209 0.122603 0.614404 O\n0.236791 0.122603 0.114404 O\n0.736791 0.877397 0.385596 O\n0.763209 0.877397 0.885596 O\n0.062773 0.930817 0.643817 O\n0.437227 0.930817 0.143817 O\n0.937227 0.069183 0.356183 O\n0.562773 0.069183 0.856183 O\n0.806983 0.711237 0.688014 O\n0.693017 0.711237 0.188014 O\n0.193017 0.288763 0.311986 O\n0.306983 0.288763 0.811986 O\n0.597134 0.544630 0.724568 O\n0.902866 0.544630 0.224568 O\n0.402866 0.455370 0.275432 O\n0.097134 0.455370 0.775432 O\n0.599024 0.868256 0.650885 O\n0.900976 0.868256 0.150885 O\n0.400976 0.131744 0.349115 O\n0.099024 0.131744 0.849115 O\n0.691470 0.468010 0.410442 O\n0.808530 0.468010 0.910442 O\n0.308530 0.531990 0.589558 O\n0.191470 0.531990 0.089558 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"U",
"C",
"O"
],
"chemical_system": "C-K-O-U",
"density": 3.2597053545504022,
"density_atomic": 0.05944235205452121,
"volume": 1211.2575884272003,
"volume_molar": 10.13106068628715,
"formula_full": "K16 U4 C8 O44",
"formula_reduced": "K4UC2O11",
"formula_anonymous": "AB2C4D11",
"energy": -490.00160206,
"energy_per_atom": -6.8055778063888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.91760206,
"band_gap": 0.8009,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0037067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.527000Z",
"spacegroup": 14
},
{
"id": "mp-568333",
"created_at": "2022-09-04T14:47:19.531495Z",
"structure_string": "K2 Sn1 Br6\n1.0\n0.000000 5.407070 5.407070\n5.407070 0.000000 5.407070\n5.407070 5.407070 0.000000\nK Sn Br\n2 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sn\n0.244945 0.244945 0.755055 Br\n0.755055 0.755055 0.244945 Br\n0.755055 0.244945 0.244945 Br\n0.244945 0.755055 0.244945 Br\n0.244945 0.755055 0.755055 Br\n0.755055 0.244945 0.755055 Br\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Sn",
"Br"
],
"chemical_system": "Br-K-Sn",
"density": 3.5521570840559034,
"density_atomic": 0.0284660060808833,
"volume": 316.1665874175465,
"volume_molar": 21.155552144859,
"formula_full": "K2 Sn1 Br6",
"formula_reduced": "K2SnBr6",
"formula_anonymous": "AB2C6",
"energy": -29.86448566,
"energy_per_atom": -3.3182761844444446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.66048566,
"band_gap": 1.1772,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.857000Z",
"spacegroup": 225
},
{
"id": "mp-1202741",
"created_at": "2022-09-04T14:47:20.599272Z",
"structure_string": "Cs12 Hg4 Br20\n1.0\n9.625381 0.000000 0.000000\n0.000000 11.420126 0.000000\n0.000000 0.000000 14.539412\nCs Hg Br\n12 4 20\ndirect\n0.916891 0.250000 0.050291 Cs\n0.416891 0.250000 0.449709 Cs\n0.083109 0.750000 0.949709 Cs\n0.583109 0.750000 0.550291 Cs\n0.916793 0.021751 0.330784 Cs\n0.416793 0.478249 0.169216 Cs\n0.083207 0.521751 0.669216 Cs\n0.583207 0.978249 0.830784 Cs\n0.083207 0.978249 0.669216 Cs\n0.583207 0.521751 0.830784 Cs\n0.916793 0.478249 0.330784 Cs\n0.416793 0.021751 0.169216 Cs\n0.804866 0.250000 0.613055 Hg\n0.304866 0.250000 0.886945 Hg\n0.195134 0.750000 0.386945 Hg\n0.695134 0.750000 0.113055 Hg\n0.668909 0.250000 0.261294 Br\n0.168909 0.250000 0.238706 Br\n0.331091 0.750000 0.738706 Br\n0.831091 0.750000 0.761294 Br\n0.684577 0.050851 0.565440 Br\n0.184577 0.449149 0.934560 Br\n0.315423 0.550851 0.434560 Br\n0.815423 0.949149 0.065440 Br\n0.315423 0.949149 0.434560 Br\n0.815423 0.550851 0.065440 Br\n0.684577 0.449149 0.565440 Br\n0.184577 0.050851 0.934560 Br\n0.540425 0.250000 0.989466 Br\n0.040425 0.250000 0.510534 Br\n0.459575 0.750000 0.010534 Br\n0.959575 0.750000 0.489466 Br\n0.874580 0.250000 0.789482 Br\n0.374580 0.250000 0.710518 Br\n0.125420 0.750000 0.210518 Br\n0.625420 0.750000 0.289482 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"Br"
],
"chemical_system": "Br-Cs-Hg",
"density": 4.151102089573812,
"density_atomic": 0.022525105452685767,
"volume": 1598.2167131522824,
"volume_molar": 26.735238921076636,
"formula_full": "Cs12 Hg4 Br20",
"formula_reduced": "Cs3HgBr5",
"formula_anonymous": "AB3C5",
"energy": -105.02793684,
"energy_per_atom": -2.9174426899999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.34793684,
"band_gap": 2.484,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.59e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.166000Z",
"spacegroup": 62
},
{
"id": "mp-1202807",
"created_at": "2022-09-04T14:47:24.051086Z",
"structure_string": "Al2 H24 N6 F12\n1.0\n4.446563 -4.530982 0.000000\n4.446563 4.530982 0.000000\n0.000000 0.000000 9.063476\nAl H N F\n2 24 6 12\ndirect\n0.500632 0.500632 0.500000 Al\n0.000632 0.000632 0.000000 Al\n0.141093 0.501848 0.690595 H\n0.501848 0.141093 0.309405 H\n0.641093 0.001848 0.809405 H\n0.001848 0.641093 0.190595 H\n0.871470 0.493409 0.681579 H\n0.493409 0.871470 0.318421 H\n0.371470 0.993409 0.818421 H\n0.993409 0.371470 0.181579 H\n0.006635 0.628169 0.820615 H\n0.628169 0.006635 0.179385 H\n0.506635 0.128169 0.679385 H\n0.128169 0.506635 0.320615 H\n0.998439 0.360064 0.811599 H\n0.360064 0.998439 0.188401 H\n0.498439 0.860064 0.688401 H\n0.860064 0.498439 0.311599 H\n0.367306 0.494280 0.063468 H\n0.494280 0.367306 0.936532 H\n0.867306 0.994280 0.436532 H\n0.994280 0.867306 0.563468 H\n0.631226 0.499678 0.065717 H\n0.499678 0.631226 0.934283 H\n0.131226 0.999678 0.434283 H\n0.999678 0.131226 0.565717 H\n0.001695 0.498813 0.750750 N\n0.498813 0.001695 0.249250 N\n0.501695 0.998813 0.749250 N\n0.998813 0.501695 0.250750 N\n0.499894 0.499894 0.000000 N\n0.999894 0.999894 0.500000 N\n0.295527 0.295527 0.500000 F\n0.795527 0.795527 0.000000 F\n0.706078 0.706078 0.500000 F\n0.206078 0.206078 0.000000 F\n0.438058 0.563468 0.692729 F\n0.563468 0.438058 0.307271 F\n0.938058 0.063468 0.807271 F\n0.063468 0.938058 0.192729 F\n0.693805 0.308414 0.562636 F\n0.308414 0.693805 0.437364 F\n0.193805 0.808414 0.937364 F\n0.808414 0.193805 0.062636 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Al",
"H",
"N",
"F"
],
"chemical_system": "Al-F-H-N",
"density": 1.7740530557136318,
"density_atomic": 0.12047893087809002,
"volume": 365.2090841055241,
"volume_molar": 4.998501162077602,
"formula_full": "Al2 H24 N6 F12",
"formula_reduced": "AlH12(NF2)3",
"formula_anonymous": "AB3C6D12",
"energy": -229.91305472,
"energy_per_atom": -5.225296698181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.20305472,
"band_gap": 5.861000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.670000Z",
"spacegroup": 41
}
]
}