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_theoretical&page=12169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12167",
"results": [
{
"id": "mp-17677",
"created_at": "2022-09-04T14:39:07.541669Z",
"structure_string": "Nb9 P1 O25\n1.0\n-7.963127 7.963127 1.938828\n7.963127 -7.963127 1.938828\n7.963127 7.963127 -1.938828\nNb P O\n9 1 25\ndirect\n0.891765 0.675422 0.558075 Nb\n0.117348 0.333691 0.441925 Nb\n0.666309 0.108235 0.783657 Nb\n0.116987 0.789634 0.891951 Nb\n0.774964 0.883013 0.672647 Nb\n0.210366 0.102317 0.327353 Nb\n0.897683 0.225036 0.108049 Nb\n0.000000 0.000000 0.000000 Nb\n0.324578 0.882652 0.216343 Nb\n0.750000 0.250000 0.500000 P\n0.345175 0.145333 0.510614 O\n0.165439 0.654825 0.800158 O\n0.854667 0.365282 0.199842 O\n0.634718 0.834561 0.489386 O\n0.480303 0.969532 0.385073 O\n0.904770 0.519697 0.489229 O\n0.030468 0.415541 0.510771 O\n0.584459 0.095230 0.614927 O\n0.266757 0.976733 0.267844 O\n0.001087 0.733243 0.709976 O\n0.500000 0.500000 0.000000 O\n0.622712 0.257932 0.860925 O\n0.238213 0.377288 0.635220 O\n0.742068 0.602993 0.364780 O\n0.397007 0.761787 0.139075 O\n0.948602 0.117737 0.061897 O\n0.113295 0.051398 0.169135 O\n0.882263 0.944159 0.830865 O\n0.055841 0.886705 0.938103 O\n0.798989 0.193563 0.954899 O\n0.155910 0.201011 0.394574 O\n0.806437 0.761336 0.605426 O\n0.238664 0.844090 0.045101 O\n0.708889 0.998913 0.732156 O\n0.023267 0.291111 0.290024 O\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Nb",
"P",
"O"
],
"chemical_system": "Nb-O-P",
"density": 4.278573293726654,
"density_atomic": 0.07117074069926164,
"volume": 491.77512635277526,
"volume_molar": 8.461540094751994,
"formula_full": "Nb9 P1 O25",
"formula_reduced": "Nb9PO25",
"formula_anonymous": "AB9C25",
"energy": -325.54850272,
"energy_per_atom": -9.301385792,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.37350272,
"band_gap": 2.1092,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001659,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.885000Z",
"spacegroup": 82
},
{
"id": "mp-729788",
"created_at": "2022-09-04T14:39:05.486246Z",
"structure_string": "La2 Cl2 O4\n1.0\n3.574940 0.000000 0.000000\n0.000000 6.868661 0.000000\n0.000000 1.192837 6.978340\nLa Cl O\n2 2 4\ndirect\n0.000000 0.867715 0.288091 La\n0.000000 0.132285 0.711909 La\n0.500000 0.561719 0.248961 Cl\n0.500000 0.438281 0.751039 Cl\n0.500000 0.039342 0.091568 O\n0.500000 0.960658 0.908432 O\n0.500000 0.890927 0.540424 O\n0.500000 0.109073 0.459576 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"La",
"Cl",
"O"
],
"chemical_system": "Cl-La-O",
"density": 3.999501847854005,
"density_atomic": 0.04668711328848338,
"volume": 171.35349428368735,
"volume_molar": 12.898935778677759,
"formula_full": "La2 Cl2 O4",
"formula_reduced": "LaClO2",
"formula_anonymous": "ABC2",
"energy": -52.64640144,
"energy_per_atom": -6.58080018,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.55840144,
"band_gap": 2.5121,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.502000Z",
"spacegroup": 10
},
{
"id": "mp-505513",
"created_at": "2022-09-04T14:39:05.489650Z",
"structure_string": "Nd4 Re16 Si8\n1.0\n4.157414 0.000000 0.000000\n0.000000 7.375711 0.000000\n0.000000 0.000000 15.482598\nNd Re Si\n4 16 8\ndirect\n0.000000 0.576635 0.118470 Nd\n0.000000 0.423365 0.881530 Nd\n0.500000 0.076635 0.381530 Nd\n0.500000 0.923365 0.618470 Nd\n0.000000 0.137911 0.051993 Re\n0.000000 0.862089 0.948007 Re\n0.500000 0.637911 0.448007 Re\n0.500000 0.362089 0.551993 Re\n0.000000 0.730491 0.321387 Re\n0.000000 0.269509 0.678613 Re\n0.500000 0.230491 0.178613 Re\n0.500000 0.769509 0.821387 Re\n0.000000 0.430747 0.417884 Re\n0.000000 0.569253 0.582116 Re\n0.500000 0.930747 0.082116 Re\n0.500000 0.069253 0.917884 Re\n0.000000 0.986628 0.206101 Re\n0.000000 0.013372 0.793899 Re\n0.500000 0.486628 0.293899 Re\n0.500000 0.513372 0.706101 Re\n0.000000 0.827638 0.476119 Si\n0.000000 0.172362 0.523881 Si\n0.500000 0.327638 0.023881 Si\n0.500000 0.672362 0.976119 Si\n0.000000 0.288309 0.272863 Si\n0.000000 0.711691 0.727137 Si\n0.500000 0.788309 0.227137 Si\n0.500000 0.211691 0.772863 Si\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nd",
"Re",
"Si"
],
"chemical_system": "Nd-Re-Si",
"density": 13.224541882292565,
"density_atomic": 0.058977590805352455,
"volume": 474.7565917436371,
"volume_molar": 10.210896507921557,
"formula_full": "Nd4 Re16 Si8",
"formula_reduced": "Nd(Re2Si)2",
"formula_anonymous": "AB2C4",
"energy": -273.58701327,
"energy_per_atom": -9.770964759642856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.15501327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.698000Z",
"spacegroup": 58
},
{
"id": "mp-1078458",
"created_at": "2022-09-04T14:39:05.494059Z",
"structure_string": "Cr2 Fe2 O6\n1.0\n-2.550251 -4.417238 -0.000034\n5.100632 -0.000060 0.000032\n2.550323 1.472412 4.604974\nCr Fe O\n2 2 6\ndirect\n0.653332 0.346666 0.959995 Cr\n0.346667 0.653336 0.040005 Cr\n0.856804 0.143192 0.570436 Fe\n0.143196 0.856810 0.429564 Fe\n0.446892 0.254788 0.246383 O\n0.054291 0.553125 0.246390 O\n0.745186 0.945689 0.246408 O\n0.553108 0.745202 0.753616 O\n0.945710 0.446878 0.753610 O\n0.254813 0.054315 0.753593 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.988307691155707,
"density_atomic": 0.09638227032818923,
"volume": 103.75352194910134,
"volume_molar": 6.248183135232378,
"formula_full": "Cr2 Fe2 O6",
"formula_reduced": "CrFeO3",
"formula_anonymous": "ABC3",
"energy": -86.20241222000001,
"energy_per_atom": -8.620241222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.57041222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.221000Z",
"spacegroup": 148
},
{
"id": "mp-629560",
"created_at": "2022-09-04T14:48:26.498188Z",
"structure_string": "Fe6 C18 Se4 O18\n1.0\n6.837870 0.000000 0.000000\n-3.315495 8.634532 0.000000\n-1.015927 -1.377048 13.024587\nFe C Se O\n6 18 4 18\ndirect\n0.075353 0.732019 0.339548 Fe\n0.215825 0.803717 0.157827 Fe\n0.924647 0.267981 0.660452 Fe\n0.371522 0.094882 0.254674 Fe\n0.784175 0.196283 0.842173 Fe\n0.628478 0.905118 0.745326 Fe\n0.204727 0.383000 0.679551 C\n0.593022 0.274210 0.883421 C\n0.795273 0.617000 0.320449 C\n0.294814 0.227108 0.177590 C\n0.601194 0.802675 0.622149 C\n0.914652 0.183548 0.533679 C\n0.222648 0.913096 0.051708 C\n0.085348 0.816452 0.466321 C\n0.398806 0.197325 0.377851 C\n0.995319 0.629380 0.116892 C\n0.777352 0.086904 0.948292 C\n0.705186 0.772892 0.822410 C\n0.142505 0.566586 0.371033 C\n0.645919 0.181301 0.230991 C\n0.354081 0.818699 0.769009 C\n0.406978 0.725790 0.116579 C\n0.004681 0.370620 0.883108 C\n0.857495 0.433414 0.628967 C\n0.434086 0.878994 0.319362 Se\n0.009991 0.927294 0.247910 Se\n0.565914 0.121006 0.680638 Se\n0.990009 0.072706 0.752090 Se\n0.222019 0.976490 0.978132 O\n0.578650 0.739719 0.540089 O\n0.903623 0.127121 0.450638 O\n0.752056 0.687867 0.870458 O\n0.819679 0.540065 0.606048 O\n0.145553 0.483720 0.915438 O\n0.777981 0.023510 0.021868 O\n0.421350 0.260281 0.459911 O\n0.471474 0.324187 0.911925 O\n0.616261 0.543433 0.309412 O\n0.383739 0.456567 0.690588 O\n0.854447 0.516280 0.084562 O\n0.247944 0.312133 0.129542 O\n0.180321 0.459935 0.393952 O\n0.821884 0.241550 0.219456 O\n0.528526 0.675813 0.088075 O\n0.178116 0.758450 0.780544 O\n0.096377 0.872879 0.549362 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Fe",
"C",
"Se",
"O"
],
"chemical_system": "C-Fe-O-Se",
"density": 2.4942615620274484,
"density_atomic": 0.05981832217170714,
"volume": 768.9951561656651,
"volume_molar": 10.067384943886557,
"formula_full": "Fe6 C18 Se4 O18",
"formula_reduced": "Fe3C9Se2O9",
"formula_anonymous": "A2B3C9D9",
"energy": -345.66215527,
"energy_per_atom": -7.514394679782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.87215527,
"band_gap": 1.811,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:41.662000Z",
"spacegroup": 2
},
{
"id": "mp-22959",
"created_at": "2022-09-04T14:39:07.544954Z",
"structure_string": "Ag4 Cl4 O8\n1.0\n6.129461 0.000000 0.000000\n0.000000 6.282525 0.000000\n0.000000 0.000000 7.070052\nAg Cl O\n4 4 8\ndirect\n0.500000 0.250000 0.108877 Ag\n0.000000 0.250000 0.891123 Ag\n0.500000 0.750000 0.891123 Ag\n0.000000 0.750000 0.108877 Ag\n0.000000 0.750000 0.647351 Cl\n0.000000 0.250000 0.352649 Cl\n0.500000 0.750000 0.352649 Cl\n0.500000 0.250000 0.647351 Cl\n0.651149 0.393452 0.779949 O\n0.151149 0.106548 0.220051 O\n0.848851 0.393452 0.220051 O\n0.348851 0.106548 0.779949 O\n0.348851 0.606548 0.220051 O\n0.651149 0.893452 0.220051 O\n0.151149 0.606548 0.779949 O\n0.848851 0.893452 0.779949 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ag",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-O",
"density": 4.277218446917697,
"density_atomic": 0.05876799351473507,
"volume": 272.25704066258913,
"volume_molar": 10.247313886069723,
"formula_full": "Ag4 Cl4 O8",
"formula_reduced": "AgClO2",
"formula_anonymous": "ABC2",
"energy": -62.01001835,
"energy_per_atom": -3.875626146875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.51401835,
"band_gap": 0.963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000277,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.380000Z",
"spacegroup": 54
},
{
"id": "mp-17569",
"created_at": "2022-09-04T14:48:26.503795Z",
"structure_string": "Sm4 Pt4 F28\n1.0\n5.630974 0.000000 0.000000\n0.000000 9.075800 0.000000\n0.000000 5.701768 10.773418\nSm Pt F\n4 4 28\ndirect\n0.760543 0.812325 0.764318 Sm\n0.260543 0.187675 0.735682 Sm\n0.239457 0.187675 0.235682 Sm\n0.739457 0.812325 0.264318 Sm\n0.757415 0.273011 0.957305 Pt\n0.257415 0.726989 0.542695 Pt\n0.242585 0.726989 0.042695 Pt\n0.742585 0.273011 0.457305 Pt\n0.434373 0.705320 0.916005 F\n0.934373 0.294680 0.583995 F\n0.565627 0.294680 0.083995 F\n0.065627 0.705320 0.416005 F\n0.446362 0.280651 0.540982 F\n0.946362 0.719349 0.959018 F\n0.553638 0.719349 0.459018 F\n0.053638 0.280651 0.040982 F\n0.769362 0.517789 0.859982 F\n0.269362 0.482211 0.640018 F\n0.230638 0.482211 0.140018 F\n0.730638 0.517789 0.359982 F\n0.755978 0.028176 0.049736 F\n0.255978 0.971824 0.450264 F\n0.244022 0.971824 0.950264 F\n0.744022 0.028176 0.549736 F\n0.967320 0.727104 0.632607 F\n0.467320 0.272896 0.867393 F\n0.032680 0.272896 0.367393 F\n0.532680 0.727104 0.132607 F\n0.055497 0.743696 0.173037 F\n0.555497 0.256304 0.326963 F\n0.944503 0.256304 0.826963 F\n0.444503 0.743696 0.673037 F\n0.410295 0.968116 0.231720 F\n0.910295 0.031884 0.268280 F\n0.589705 0.031884 0.768280 F\n0.089705 0.968116 0.731720 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sm",
"Pt",
"F"
],
"chemical_system": "F-Pt-Sm",
"density": 5.7717578950148765,
"density_atomic": 0.06538536483066627,
"volume": 550.5819244601921,
"volume_molar": 9.21022735836379,
"formula_full": "Sm4 Pt4 F28",
"formula_reduced": "SmPtF7",
"formula_anonymous": "ABC7",
"energy": -201.67761733,
"energy_per_atom": -5.602156036944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.74161733,
"band_gap": 2.3817,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:22.411000Z",
"spacegroup": 14
},
{
"id": "mp-4920",
"created_at": "2022-09-04T14:48:26.505112Z",
"structure_string": "Nd1 Ge2 Rh2\n1.0\n-2.092645 2.092645 5.283820\n2.092645 -2.092645 5.283820\n2.092645 2.092645 -5.283820\nNd Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.624126 0.624126 0.000000 Ge\n0.375874 0.375874 0.000000 Ge\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"Rh"
],
"chemical_system": "Ge-Nd-Rh",
"density": 8.886837397926517,
"density_atomic": 0.05402202734326223,
"volume": 92.55483820015527,
"volume_molar": 11.147565273207203,
"formula_full": "Nd1 Ge2 Rh2",
"formula_reduced": "Nd(GeRh)2",
"formula_anonymous": "AB2C2",
"energy": -33.20304138,
"energy_per_atom": -6.640608276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.20304138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003065,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:46.104000Z",
"spacegroup": 139
},
{
"id": "mp-20753",
"created_at": "2022-09-04T14:48:26.506005Z",
"structure_string": "Ce2 Co2 C4\n1.0\n2.639019 2.639067 0.000000\n-2.639019 2.639067 0.000000\n0.000000 1.347076 7.275926\nCe Co C\n2 2 4\ndirect\n0.063405 0.931471 0.999461 Ce\n0.931471 0.063405 0.499461 Ce\n0.375164 0.509792 0.694737 Co\n0.509792 0.375164 0.194737 Co\n0.443471 0.593956 0.428088 C\n0.593956 0.443471 0.928088 C\n0.491393 0.858347 0.274614 C\n0.858347 0.491393 0.774614 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Co",
"C"
],
"chemical_system": "C-Ce-Co",
"density": 7.309879478822295,
"density_atomic": 0.07893666697812154,
"volume": 101.3470710920353,
"volume_molar": 7.629079096624544,
"formula_full": "Ce2 Co2 C4",
"formula_reduced": "CeCoC2",
"formula_anonymous": "ABC2",
"energy": -65.41137591,
"energy_per_atom": -8.17642198875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.41137591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1438509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:13.197000Z",
"spacegroup": 9
},
{
"id": "mp-680277",
"created_at": "2022-09-04T14:48:26.516643Z",
"structure_string": "Re4 C18 S6 O16\n1.0\n7.239620 0.000000 0.000000\n2.204387 8.402639 0.000000\n2.584497 0.931370 13.866479\nRe C S O\n4 18 6 16\ndirect\n0.816232 0.184452 0.948144 Re\n0.106874 0.675055 0.643134 Re\n0.893126 0.324945 0.356866 Re\n0.183768 0.815548 0.051856 Re\n0.718267 0.521845 0.404955 C\n0.880154 0.576791 0.668438 C\n0.614984 0.222672 0.868335 C\n0.631848 0.154429 0.069098 C\n0.013629 0.206369 0.830761 C\n0.317027 0.796190 0.621787 C\n0.986371 0.793631 0.169239 C\n0.119846 0.423209 0.331562 C\n0.385016 0.777328 0.131665 C\n0.013106 0.191496 0.164008 C\n0.753819 0.412320 0.959205 C\n0.682973 0.203810 0.378213 C\n0.368152 0.845571 0.930902 C\n0.986894 0.808504 0.835992 C\n0.962328 0.240199 0.481594 C\n0.281733 0.478155 0.595045 C\n0.037672 0.759801 0.518406 C\n0.246181 0.587680 0.040795 C\n0.860716 0.373003 0.180321 S\n0.908412 0.880801 0.951481 S\n0.091588 0.119199 0.048519 S\n0.139284 0.626997 0.819679 S\n0.096037 0.091765 0.263042 S\n0.903963 0.908235 0.736958 S\n0.254861 0.476613 0.315750 O\n0.745139 0.523387 0.684250 O\n0.125122 0.223537 0.763129 O\n0.491154 0.257166 0.822142 O\n0.014944 0.183503 0.553513 O\n0.574543 0.123643 0.393727 O\n0.384329 0.360174 0.566155 O\n0.530925 0.135567 0.140684 O\n0.615671 0.639826 0.433845 O\n0.985056 0.816497 0.446487 O\n0.425457 0.876357 0.606273 O\n0.874878 0.776463 0.236871 O\n0.508846 0.742834 0.177858 O\n0.709307 0.550596 0.962446 O\n0.290693 0.449404 0.037554 O\n0.469075 0.864433 0.859316 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Re",
"C",
"S",
"O"
],
"chemical_system": "C-O-Re-S",
"density": 2.7745081052600833,
"density_atomic": 0.052162092097145764,
"volume": 843.5244490971561,
"volume_molar": 11.545052197646656,
"formula_full": "Re4 C18 S6 O16",
"formula_reduced": "Re2C9S3O8",
"formula_anonymous": "A2B3C8D9",
"energy": -359.94051876,
"energy_per_atom": -8.180466335454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.93051876,
"band_gap": 2.2827,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:14.786000Z",
"spacegroup": 2
},
{
"id": "mp-1192067",
"created_at": "2022-09-04T14:39:07.355856Z",
"structure_string": "Tl4 Pd2 C8 N8\n1.0\n6.240177 0.000000 -1.649683\n0.000000 7.893724 0.000000\n-0.041240 0.000000 9.796165\nTl Pd C N\n4 2 8 8\ndirect\n0.275407 0.647128 0.582556 Tl\n0.775407 0.852872 0.082556 Tl\n0.724593 0.352872 0.417444 Tl\n0.224593 0.147128 0.917444 Tl\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.300140 0.158437 0.560393 C\n0.800140 0.341563 0.060393 C\n0.699860 0.841563 0.439607 C\n0.199860 0.658437 0.939607 C\n0.312446 0.001942 0.303115 C\n0.812446 0.498058 0.803115 C\n0.687554 0.998058 0.696885 C\n0.187554 0.501942 0.196885 C\n0.184955 0.253258 0.597086 N\n0.684955 0.246742 0.097086 N\n0.815045 0.746741 0.402914 N\n0.315045 0.753259 0.902914 N\n0.202371 0.002554 0.187067 N\n0.702371 0.497446 0.687067 N\n0.797629 0.997446 0.812933 N\n0.297629 0.502554 0.312933 N\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Tl",
"Pd",
"C",
"N"
],
"chemical_system": "C-N-Pd-Tl",
"density": 4.266759123924528,
"density_atomic": 0.04564270240069327,
"volume": 482.00476402260176,
"volume_molar": 13.19409334515769,
"formula_full": "Tl4 Pd2 C8 N8",
"formula_reduced": "Tl2Pd(CN)4",
"formula_anonymous": "AB2C4D4",
"energy": -157.64545557,
"energy_per_atom": -7.165702525909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.75745557,
"band_gap": 3.1499,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.441000Z",
"spacegroup": 14
},
{
"id": "mp-22627",
"created_at": "2022-09-04T14:39:07.362363Z",
"structure_string": "Dy4 Ga18 Ru6\n1.0\n3.793914 -6.446143 0.000000\n3.793914 6.446143 0.000000\n0.000000 0.000000 9.727566\nDy Ga Ru\n4 18 6\ndirect\n0.324284 0.002167 0.750000 Dy\n0.675716 0.997833 0.250000 Dy\n0.002167 0.324284 0.750000 Dy\n0.997833 0.675716 0.250000 Dy\n0.866735 0.866735 0.750000 Ga\n0.133265 0.133265 0.250000 Ga\n0.662320 0.662320 0.438665 Ga\n0.337680 0.337680 0.938665 Ga\n0.662320 0.662320 0.061335 Ga\n0.337680 0.337680 0.561335 Ga\n0.444433 0.659769 0.750000 Ga\n0.555567 0.340231 0.250000 Ga\n0.659769 0.444433 0.750000 Ga\n0.340231 0.555567 0.250000 Ga\n0.009415 0.338193 0.077266 Ga\n0.990585 0.661807 0.577266 Ga\n0.338193 0.009415 0.422734 Ga\n0.661807 0.990585 0.922734 Ga\n0.990585 0.661807 0.922734 Ga\n0.009415 0.338193 0.422734 Ga\n0.661807 0.990585 0.577266 Ga\n0.338193 0.009415 0.077266 Ga\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.676320 0.323680 0.500000 Ru\n0.323680 0.676320 0.000000 Ru\n0.323680 0.676320 0.500000 Ru\n0.676320 0.323680 0.000000 Ru\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Ru"
],
"chemical_system": "Dy-Ga-Ru",
"density": 8.76494645730087,
"density_atomic": 0.05884864015790034,
"volume": 475.7968905461793,
"volume_molar": 10.233270885855019,
"formula_full": "Dy4 Ga18 Ru6",
"formula_reduced": "Dy2(Ga3Ru)3",
"formula_anonymous": "A2B3C9",
"energy": -143.70390683,
"energy_per_atom": -5.132282386785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.70390683,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.834000Z",
"spacegroup": 63
}
]
}