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_magnetic&page=11527",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=11525",
"results": [
{
"id": "mp-763454",
"created_at": "2022-09-04T14:42:58.551573Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n-3.095562 4.477128 6.442735\n3.095562 -4.477128 6.442735\n3.095562 4.477128 -6.442735\nLi Mn O F\n4 8 4 12\ndirect\n0.006616 0.361637 0.644979 Li\n0.283342 0.638363 0.644979 Li\n0.235506 0.870585 0.364921 Li\n0.494336 0.129415 0.364921 Li\n0.234482 0.249347 0.985135 Mn\n0.630725 0.639780 0.506766 Mn\n0.866986 0.360220 0.990944 Mn\n0.469847 0.500000 0.969847 Mn\n0.735788 0.750653 0.985135 Mn\n0.033037 0.000000 0.033037 Mn\n0.630725 0.123958 0.990944 Mn\n0.866986 0.876042 0.506766 Mn\n0.990168 0.229532 0.760636 O\n0.531104 0.770468 0.760636 O\n0.792867 0.000000 0.792867 O\n0.711547 0.500000 0.211547 O\n0.137037 0.370909 0.255372 F\n0.242556 0.500000 0.742556 F\n0.884464 0.629091 0.766128 F\n0.618896 0.383116 0.750633 F\n0.137037 0.881665 0.766128 F\n0.973306 0.741011 0.232295 F\n0.367517 0.616884 0.235781 F\n0.618896 0.868264 0.235781 F\n0.884464 0.118335 0.255372 F\n0.262501 0.000000 0.262501 F\n0.491285 0.258989 0.232295 F\n0.367517 0.131736 0.750633 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.52990314501016,
"density_atomic": 0.07839507028488157,
"volume": 357.16531534763834,
"volume_molar": 7.681785012904523,
"formula_full": "Li4 Mn8 O4 F12",
"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
"energy": -198.4144105,
"energy_per_atom": -7.086228946428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.7784105,
"band_gap": 1.3080000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9988847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.768000Z",
"spacegroup": 44
},
{
"id": "mp-16318",
"created_at": "2022-09-04T14:42:59.522770Z",
"structure_string": "Rb1 Ti1 S2\n1.0\n7.719704 -1.842524 0.000000\n7.719704 1.842524 0.000000\n7.279934 0.000000 3.160899\nRb Ti S\n1 1 2\ndirect\n0.818024 0.818024 0.818024 Rb\n0.986851 0.986851 0.986851 Ti\n0.593690 0.593690 0.593690 S\n0.379435 0.379435 0.379435 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Ti",
"S"
],
"chemical_system": "Rb-S-Ti",
"density": 3.6465684536736056,
"density_atomic": 0.044484178499837844,
"volume": 89.91961040743016,
"volume_molar": 13.537713773947633,
"formula_full": "Rb1 Ti1 S2",
"formula_reduced": "RbTiS2",
"formula_anonymous": "ABC2",
"energy": -23.23112417,
"energy_per_atom": -5.8077810425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.22512417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.000655,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.063000Z",
"spacegroup": 160
},
{
"id": "mp-1111938",
"created_at": "2022-09-04T14:42:58.080590Z",
"structure_string": "K2 Cr1 Hg1 F6\n1.0\n6.300800 0.000000 0.000000\n3.150400 5.456653 0.000000\n3.150400 1.818884 5.144582\nK Cr Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Hg\n0.218121 0.781879 0.218121 F\n0.781879 0.781879 0.218121 F\n0.781879 0.218121 0.781879 F\n0.781879 0.218121 0.218121 F\n0.218121 0.781879 0.781879 F\n0.218121 0.218121 0.781879 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Cr",
"Hg",
"F"
],
"chemical_system": "Cr-F-Hg-K",
"density": 4.1755674555859414,
"density_atomic": 0.056536364032818684,
"volume": 176.877310224533,
"volume_molar": 10.65180059422325,
"formula_full": "K2 Cr1 Hg1 F6",
"formula_reduced": "K2CrHgF6",
"formula_anonymous": "ABC2D6",
"energy": -50.0337502,
"energy_per_atom": -5.00337502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.2627502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9848589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.411000Z",
"spacegroup": 225
},
{
"id": "mp-4164",
"created_at": "2022-09-04T14:43:00.671375Z",
"structure_string": "Nd8 Co56 B4\n1.0\n8.604973 0.000000 0.000000\n0.000000 8.604973 0.000000\n0.000000 0.000000 11.831542\nNd Co B\n8 56 4\ndirect\n0.275727 0.275727 0.000000 Nd\n0.224273 0.775727 0.500000 Nd\n0.775727 0.224273 0.500000 Nd\n0.724273 0.724273 0.000000 Nd\n0.145353 0.854647 0.000000 Nd\n0.645353 0.645353 0.500000 Nd\n0.354647 0.354647 0.500000 Nd\n0.854647 0.145353 0.000000 Nd\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.616491 Co\n0.500000 0.500000 0.116491 Co\n0.500000 0.500000 0.883509 Co\n0.000000 0.000000 0.383509 Co\n0.317946 0.317946 0.247201 Co\n0.182054 0.817946 0.747201 Co\n0.817946 0.182054 0.747201 Co\n0.817946 0.182054 0.252799 Co\n0.182054 0.817946 0.252799 Co\n0.682054 0.682054 0.247201 Co\n0.317946 0.317946 0.752799 Co\n0.682054 0.682054 0.752799 Co\n0.098693 0.098693 0.206174 Co\n0.401307 0.598693 0.706174 Co\n0.598693 0.401307 0.706174 Co\n0.598693 0.401307 0.293826 Co\n0.401307 0.598693 0.293826 Co\n0.901307 0.901307 0.206174 Co\n0.098693 0.098693 0.793826 Co\n0.901307 0.901307 0.793826 Co\n0.036032 0.360492 0.178935 Co\n0.139508 0.536032 0.678935 Co\n0.860492 0.463968 0.678935 Co\n0.536032 0.139508 0.321065 Co\n0.463968 0.860492 0.321065 Co\n0.963968 0.639508 0.178935 Co\n0.360492 0.036032 0.821065 Co\n0.639508 0.963968 0.821065 Co\n0.963968 0.639508 0.821065 Co\n0.860492 0.463968 0.321065 Co\n0.139508 0.536032 0.321065 Co\n0.463968 0.860492 0.678935 Co\n0.536032 0.139508 0.678935 Co\n0.036032 0.360492 0.821065 Co\n0.639508 0.963968 0.178935 Co\n0.360492 0.036032 0.178935 Co\n0.224623 0.569502 0.127415 Co\n0.930498 0.724623 0.627415 Co\n0.069502 0.275377 0.627415 Co\n0.724623 0.930498 0.372585 Co\n0.275377 0.069502 0.372585 Co\n0.775377 0.430498 0.127415 Co\n0.569502 0.224623 0.872585 Co\n0.430498 0.775377 0.872585 Co\n0.775377 0.430498 0.872585 Co\n0.069502 0.275377 0.372585 Co\n0.930498 0.724623 0.372585 Co\n0.275377 0.069502 0.627415 Co\n0.724623 0.930498 0.627415 Co\n0.224623 0.569502 0.872585 Co\n0.430498 0.775377 0.127415 Co\n0.569502 0.224623 0.127415 Co\n0.378258 0.621742 0.000000 B\n0.878258 0.878258 0.500000 B\n0.121742 0.121742 0.500000 B\n0.621742 0.378258 0.000000 B\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Nd",
"Co",
"B"
],
"chemical_system": "B-Co-Nd",
"density": 8.524599763067988,
"density_atomic": 0.07761908861065132,
"volume": 876.0731569665539,
"volume_molar": 7.7585821578090615,
"formula_full": "Nd8 Co56 B4",
"formula_reduced": "Nd2Co14B",
"formula_anonymous": "AB2C14",
"energy": -471.05153293,
"energy_per_atom": -6.927228425441177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.05153293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.7782768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.385000Z",
"spacegroup": 136
},
{
"id": "mp-1043538",
"created_at": "2022-09-04T14:42:58.092052Z",
"structure_string": "Zn4 Cr4 Si16 O40\n1.0\n7.345389 0.000000 0.000000\n0.000000 7.345389 0.000000\n0.000000 0.000000 14.942356\nZn Cr Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.568866 Cr\n0.000000 0.500000 0.931134 Cr\n0.000000 0.500000 0.431134 Cr\n0.500000 0.000000 0.068866 Cr\n0.158206 0.240361 0.645281 Si\n0.841794 0.759639 0.645281 Si\n0.240361 0.158206 0.854719 Si\n0.740361 0.341794 0.645281 Si\n0.259639 0.658206 0.645281 Si\n0.341794 0.740361 0.854719 Si\n0.658206 0.259639 0.854719 Si\n0.759639 0.841794 0.854719 Si\n0.341794 0.259639 0.354719 Si\n0.658206 0.740361 0.354719 Si\n0.259639 0.341794 0.145281 Si\n0.759639 0.158206 0.354719 Si\n0.240361 0.841794 0.354719 Si\n0.158206 0.759639 0.145281 Si\n0.841794 0.240361 0.145281 Si\n0.740361 0.658206 0.145281 Si\n0.229293 0.086115 0.575560 O\n0.770707 0.913885 0.575560 O\n0.086115 0.229293 0.924440 O\n0.586115 0.270707 0.575560 O\n0.413885 0.729293 0.575560 O\n0.270707 0.586115 0.924440 O\n0.729293 0.413885 0.924440 O\n0.913885 0.770707 0.924440 O\n0.270707 0.413885 0.424440 O\n0.729293 0.586115 0.424440 O\n0.413885 0.270707 0.075560 O\n0.913885 0.229293 0.424440 O\n0.086115 0.770707 0.424440 O\n0.229293 0.913885 0.075560 O\n0.770707 0.086115 0.075560 O\n0.253183 0.060257 0.373653 O\n0.586115 0.729293 0.075560 O\n0.753183 0.560257 0.626347 O\n0.439743 0.246817 0.873653 O\n0.939743 0.253183 0.626347 O\n0.060257 0.746817 0.626347 O\n0.253183 0.939743 0.873653 O\n0.746817 0.060257 0.873653 O\n0.560257 0.753183 0.873653 O\n0.692486 0.692486 0.250000 O\n0.807514 0.192486 0.250000 O\n0.192486 0.807514 0.250000 O\n0.307514 0.307514 0.250000 O\n0.807514 0.807514 0.750000 O\n0.692486 0.307514 0.750000 O\n0.307514 0.692486 0.750000 O\n0.192486 0.192486 0.750000 O\n0.939743 0.746817 0.126347 O\n0.753183 0.439743 0.126347 O\n0.246817 0.560257 0.126347 O\n0.439743 0.753183 0.373653 O\n0.560257 0.246817 0.373653 O\n0.060257 0.253183 0.126347 O\n0.746817 0.939743 0.373653 O\n0.246817 0.439743 0.626347 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-O-Si-Zn",
"density": 3.2109727179683087,
"density_atomic": 0.07938369216203214,
"volume": 806.2109264125422,
"volume_molar": 7.586118251728642,
"formula_full": "Zn4 Cr4 Si16 O40",
"formula_reduced": "ZnCr(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -512.23320283,
"energy_per_atom": -8.00364379421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.75720283,
"band_gap": 3.2562,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0772823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.101000Z",
"spacegroup": 130
},
{
"id": "mp-1175996",
"created_at": "2022-09-04T14:42:56.710371Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.801889 0.000000 0.000000\n-1.473424 -6.484774 0.000000\n-1.386085 0.295336 -7.633721\nLi Mn Co O\n9 2 5 16\ndirect\n0.378730 0.378743 0.134150 Li\n0.622338 0.124484 0.378391 Li\n0.624390 0.628924 0.872884 Li\n0.881698 0.382750 0.135405 Li\n0.868378 0.869198 0.617535 Li\n0.124678 0.623797 0.875041 Li\n0.126802 0.123446 0.379452 Li\n0.371215 0.867227 0.609626 Li\n0.252521 0.748008 0.250801 Li\n0.003333 0.998800 0.004319 Mn\n0.501998 0.998458 0.004281 Mn\n0.491350 0.504155 0.491938 Co\n0.753673 0.253906 0.744406 Co\n0.747906 0.747715 0.251753 Co\n0.998947 0.512733 0.491006 Co\n0.256493 0.258166 0.744271 Co\n0.305762 0.058457 0.164969 O\n0.574677 0.800318 0.426980 O\n0.564136 0.288955 0.929228 O\n0.808017 0.065477 0.165244 O\n0.793801 0.547526 0.679975 O\n0.067123 0.290928 0.928887 O\n0.042029 0.792878 0.431917 O\n0.303672 0.554426 0.683999 O\n0.461550 0.717506 0.069550 O\n0.688350 0.435760 0.317353 O\n0.699295 0.951073 0.833105 O\n0.932814 0.717699 0.071413 O\n0.932786 0.199175 0.572411 O\n0.196617 0.942877 0.837131 O\n0.198221 0.433254 0.326636 O\n0.426701 0.183179 0.575943 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1801101952323085,
"density_atomic": 0.11141648017191497,
"volume": 287.2106527743848,
"volume_molar": 5.405071808683844,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.25896208,
"energy_per_atom": -6.508092565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.74096208,
"band_gap": 0.4500999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.723000Z",
"spacegroup": 1
},
{
"id": "mp-782720",
"created_at": "2022-09-04T14:42:58.394732Z",
"structure_string": "Li1 Ti1 V3 O8\n1.0\n5.916418 0.000000 0.000000\n-2.837368 5.215693 0.000000\n-2.952195 -1.753090 5.047295\nLi Ti V O\n1 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.973041 0.236450 0.199226 O\n0.463429 0.713022 0.201147 O\n0.457359 0.236632 0.200281 O\n0.968872 0.727971 0.194768 O\n0.031128 0.272029 0.805232 O\n0.542641 0.763368 0.799719 O\n0.536571 0.286978 0.798853 O\n0.026959 0.763550 0.800774 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.578304835180589,
"density_atomic": 0.08346680571723043,
"volume": 155.75053925079524,
"volume_molar": 7.215012852416876,
"formula_full": "Li1 Ti1 V3 O8",
"formula_reduced": "LiTiV3O8",
"formula_anonymous": "ABC3D8",
"energy": -110.89768703,
"energy_per_atom": -8.53059131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.30168703,
"band_gap": 0.8689999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.009000Z",
"spacegroup": 2
},
{
"id": "mp-19399",
"created_at": "2022-09-04T14:43:00.742147Z",
"structure_string": "Cr4 O6\n1.0\n-5.069752 0.000002 0.000005\n0.000003 2.927151 -4.623903\n2.534878 -4.390610 0.000072\nCr O\n4 6\ndirect\n0.651852 0.955616 0.303749 Cr\n0.151900 0.455620 0.303776 Cr\n0.848130 0.544384 0.696250 Cr\n0.348130 0.044386 0.696239 Cr\n0.446176 0.250000 0.499998 O\n0.750010 0.249988 0.196195 O\n0.053815 0.250010 0.803802 O\n0.553822 0.749997 0.499997 O\n0.249986 0.750015 0.803802 O\n0.946180 0.749985 0.196192 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.9043304249161634,
"density_atomic": 0.09715932112357842,
"volume": 102.92373273461686,
"volume_molar": 6.198212060724824,
"formula_full": "Cr4 O6",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -91.9658336,
"energy_per_atom": -9.19658336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.8478336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.923000Z",
"spacegroup": 167
},
{
"id": "mp-1099298",
"created_at": "2022-09-04T14:42:58.580632Z",
"structure_string": "Cs1 Mg6 Ti1\n1.0\n3.378299 -5.876056 0.000000\n3.378299 5.876056 0.000000\n0.000000 0.000000 5.440632\nCs Mg Ti\n1 6 1\ndirect\n0.339702 0.660298 0.500000 Cs\n0.150190 0.306718 0.000000 Mg\n0.693282 0.849810 0.000000 Mg\n0.667174 0.332826 0.000000 Mg\n0.319122 0.144111 0.500000 Mg\n0.855889 0.680878 0.500000 Mg\n0.830603 0.169397 0.500000 Mg\n0.144039 0.855961 0.000000 Ti\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"Ti"
],
"chemical_system": "Cs-Mg-Ti",
"density": 2.510759879925539,
"density_atomic": 0.0370362177717564,
"volume": 216.00477806080818,
"volume_molar": 16.260139728934334,
"formula_full": "Cs1 Mg6 Ti1",
"formula_reduced": "CsMg6Ti",
"formula_anonymous": "ABC6",
"energy": -14.79047148,
"energy_per_atom": -1.848808935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.79047148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5492838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.129000Z",
"spacegroup": 38
},
{
"id": "mp-1183712",
"created_at": "2022-09-04T14:43:01.191463Z",
"structure_string": "Cr1 Ge1 O3\n1.0\n3.743292 0.000000 0.000000\n0.000000 3.743292 0.000000\n0.000000 0.000000 3.743292\nCr Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cr",
"Ge",
"O"
],
"chemical_system": "Cr-Ge-O",
"density": 5.465313354129075,
"density_atomic": 0.09532545481241854,
"volume": 52.451887167378345,
"volume_molar": 6.317452952991801,
"formula_full": "Cr1 Ge1 O3",
"formula_reduced": "CrGeO3",
"formula_anonymous": "ABC3",
"energy": -36.8557651,
"energy_per_atom": -7.3711530199999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.7957651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.958000Z",
"spacegroup": 221
},
{
"id": "mp-1105327",
"created_at": "2022-09-04T14:42:56.769361Z",
"structure_string": "Cr10 Si6 C2\n1.0\n6.930858 0.000000 0.000000\n-3.465429 6.002299 0.000000\n0.000000 0.000000 4.818418\nCr Si C\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Cr\n0.333333 0.666667 0.000000 Cr\n0.333333 0.666667 0.500000 Cr\n0.666667 0.333333 0.500000 Cr\n0.770283 0.770283 0.750000 Cr\n0.229717 0.000000 0.750000 Cr\n0.000000 0.229717 0.750000 Cr\n0.229717 0.229717 0.250000 Cr\n0.770283 0.000000 0.250000 Cr\n0.000000 0.770283 0.250000 Cr\n0.405685 0.405685 0.750000 Si\n0.594315 0.000000 0.750000 Si\n0.000000 0.594315 0.750000 Si\n0.594315 0.594315 0.250000 Si\n0.405685 0.000000 0.250000 Si\n0.000000 0.405685 0.250000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cr",
"Si",
"C"
],
"chemical_system": "C-Cr-Si",
"density": 5.902310642483412,
"density_atomic": 0.08979732629714696,
"volume": 200.45140253326113,
"volume_molar": 6.706369786637328,
"formula_full": "Cr10 Si6 C2",
"formula_reduced": "Cr5Si3C",
"formula_anonymous": "AB3C5",
"energy": -151.92126418,
"energy_per_atom": -8.440070232222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.34726418000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1744309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.525000Z",
"spacegroup": 193
},
{
"id": "mp-1211280",
"created_at": "2022-09-04T14:42:56.679278Z",
"structure_string": "Nb24 Fe24 Si24\n1.0\n-4.896821 0.000000 0.000000\n0.000000 0.000000 -12.785022\n0.000000 -15.517980 0.000000\nNb Fe Si\n24 24 24\ndirect\n0.000000 0.974781 0.304781 Nb\n0.500000 0.474781 0.695219 Nb\n0.000000 0.295792 0.100692 Nb\n0.500000 0.795792 0.899308 Nb\n0.000000 0.769447 0.461350 Nb\n0.500000 0.269447 0.538650 Nb\n0.000000 0.483569 0.978950 Nb\n0.500000 0.983569 0.021050 Nb\n0.000000 0.412372 0.580191 Nb\n0.500000 0.912372 0.419810 Nb\n0.000000 0.796933 0.791143 Nb\n0.500000 0.296933 0.208857 Nb\n0.000000 0.408587 0.802518 Nb\n0.500000 0.908587 0.197482 Nb\n0.000000 0.110124 0.992748 Nb\n0.500000 0.610124 0.007252 Nb\n0.000000 0.137246 0.596299 Nb\n0.500000 0.637246 0.403701 Nb\n0.000000 0.178517 0.811634 Nb\n0.500000 0.678517 0.188366 Nb\n0.000000 0.204094 0.292250 Nb\n0.500000 0.704094 0.707750 Nb\n0.000000 0.602097 0.287319 Nb\n0.500000 0.102097 0.712681 Nb\n0.750537 0.611368 0.571569 Fe\n0.749463 0.111368 0.428431 Fe\n0.250537 0.111368 0.428431 Fe\n0.249463 0.611368 0.571569 Fe\n0.748503 0.991238 0.856534 Fe\n0.751497 0.491238 0.143466 Fe\n0.248503 0.491238 0.143466 Fe\n0.251497 0.991238 0.856534 Fe\n0.747352 0.910293 0.611391 Fe\n0.752648 0.410293 0.388609 Fe\n0.247352 0.410293 0.388609 Fe\n0.252648 0.910293 0.611391 Fe\n0.751669 0.608178 0.839957 Fe\n0.748331 0.108178 0.160043 Fe\n0.251669 0.108178 0.160043 Fe\n0.248331 0.608178 0.839957 Fe\n0.000000 0.794402 0.190977 Fe\n0.500000 0.294402 0.809023 Fe\n0.760359 0.297483 0.940026 Fe\n0.739641 0.797483 0.059974 Fe\n0.260359 0.797483 0.059974 Fe\n0.239641 0.297483 0.940026 Fe\n0.000000 0.700692 0.950711 Fe\n0.500000 0.200692 0.049289 Fe\n0.747642 0.785309 0.313086 Si\n0.752358 0.285309 0.686914 Si\n0.247642 0.285309 0.686914 Si\n0.252358 0.785309 0.313086 Si\n0.000000 0.641468 0.103649 Si\n0.500000 0.141468 0.896351 Si\n0.000000 0.555736 0.451848 Si\n0.500000 0.055736 0.548152 Si\n0.000000 0.578890 0.704528 Si\n0.500000 0.078890 0.295472 Si\n0.000000 0.891842 0.953033 Si\n0.500000 0.391842 0.046967 Si\n0.000000 0.973653 0.484712 Si\n0.500000 0.473653 0.515288 Si\n0.000000 0.399839 0.249783 Si\n0.500000 0.899839 0.750217 Si\n0.000000 0.266189 0.458405 Si\n0.500000 0.766189 0.541595 Si\n0.000000 0.955701 0.118552 Si\n0.500000 0.455701 0.881448 Si\n0.000000 0.750958 0.629257 Si\n0.500000 0.250958 0.370743 Si\n0.000000 0.998832 0.724838 Si\n0.500000 0.498832 0.275162 Si\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"Si"
],
"chemical_system": "Fe-Nb-Si",
"density": 7.254079094975765,
"density_atomic": 0.07411081683167127,
"volume": 971.5181005700479,
"volume_molar": 8.125859378500923,
"formula_full": "Nb24 Fe24 Si24",
"formula_reduced": "NbFeSi",
"formula_anonymous": "ABC",
"energy": -615.0687403100001,
"energy_per_atom": -8.542621393194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -616.77274031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.7189981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.979000Z",
"spacegroup": 31
}
]
}