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=-energy_above_hull&page=11550",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=11548",
"results": [
{
"id": "mp-867229",
"created_at": "2022-09-04T14:47:24.684227Z",
"structure_string": "Rb2 Sn6\n1.0\n3.978449 -6.890876 0.000000\n3.978449 6.890876 0.000000\n0.000000 0.000000 5.503703\nRb Sn\n2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.128799 0.257597 0.250000 Sn\n0.742403 0.871201 0.250000 Sn\n0.128799 0.871201 0.250000 Sn\n0.871201 0.742403 0.750000 Sn\n0.257597 0.128799 0.750000 Sn\n0.871201 0.128799 0.750000 Sn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Rb",
"Sn"
],
"chemical_system": "Rb-Sn",
"density": 4.8599609389920415,
"density_atomic": 0.026510429963940967,
"volume": 301.76802152516814,
"volume_molar": 22.716118781140906,
"formula_full": "Rb2 Sn6",
"formula_reduced": "RbSn3",
"formula_anonymous": "AB3",
"energy": -27.00440843,
"energy_per_atom": -3.37555105375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.00440843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.877000Z",
"spacegroup": 194
},
{
"id": "mp-850808",
"created_at": "2022-09-04T14:47:10.785649Z",
"structure_string": "Li6 Co8 O16\n1.0\n2.894907 5.012749 -0.000885\n-2.894787 1.669978 4.924869\n5.771233 -3.331971 4.911286\nLi Co O\n6 8 16\ndirect\n0.500032 0.000012 0.999972 Li\n0.999954 0.499983 0.500026 Li\n0.249906 0.749971 0.251020 Li\n0.750100 0.250018 0.748976 Li\n0.750093 0.749992 0.251045 Li\n0.249895 0.249990 0.748960 Li\n0.500033 0.499982 0.000000 Co\n0.999962 0.000007 0.499994 Co\n0.752756 0.246492 0.253350 Co\n0.247279 0.753492 0.746625 Co\n0.247286 0.246476 0.253473 Co\n0.752728 0.753547 0.746543 Co\n0.500023 0.000037 0.499995 Co\n0.999994 0.499978 0.000006 Co\n0.500259 0.013592 0.258942 O\n0.000294 0.516518 0.757463 O\n0.499726 0.986402 0.741060 O\n0.999716 0.483508 0.242542 O\n0.999910 0.012359 0.264968 O\n0.500078 0.513675 0.772174 O\n0.240920 0.226219 0.492716 O\n0.737566 0.723184 0.992375 O\n0.240916 0.773835 0.507396 O\n0.737754 0.276765 0.007696 O\n0.759038 0.226162 0.492685 O\n0.262279 0.723244 0.992227 O\n0.759027 0.773784 0.507265 O\n0.262473 0.276816 0.007649 O\n0.999946 0.987681 0.735032 O\n0.500056 0.486279 0.227825 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.481303255722997,
"density_atomic": 0.10526707929675401,
"volume": 284.9893831995496,
"volume_molar": 5.720820602444222,
"formula_full": "Li6 Co8 O16",
"formula_reduced": "Li3(CoO2)4",
"formula_anonymous": "A3B4C8",
"energy": -194.67951038,
"energy_per_atom": -6.489317012666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.58351038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.321000Z",
"spacegroup": 166
},
{
"id": "mp-759591",
"created_at": "2022-09-04T14:47:10.799589Z",
"structure_string": "Sr20 V15 O49\n1.0\n-4.386878 4.386878 14.179666\n4.386878 -4.386878 14.179666\n4.386878 4.386878 -14.179666\nSr V O\n20 15 49\ndirect\n0.241776 0.033338 0.413281 Sr\n0.828495 0.241776 0.208437 Sr\n0.033338 0.620057 0.791563 Sr\n0.696820 0.098248 0.200891 Sr\n0.432743 0.432743 0.000000 Sr\n0.300095 0.300095 0.000000 Sr\n0.510934 0.305285 0.411693 Sr\n0.377867 0.172083 0.413555 Sr\n0.099241 0.510934 0.205649 Sr\n0.893593 0.099241 0.588307 Sr\n0.495929 0.696820 0.598572 Sr\n0.620057 0.828495 0.586719 Sr\n0.098248 0.897356 0.401428 Sr\n0.897356 0.495929 0.799109 Sr\n0.305285 0.893593 0.794351 Sr\n0.172083 0.758528 0.794215 Sr\n0.964313 0.377867 0.205785 Sr\n0.567737 0.567737 0.000000 Sr\n0.702269 0.702269 0.000000 Sr\n0.758528 0.964313 0.586445 Sr\n0.992054 0.992054 0.000000 V\n0.059322 0.257086 0.597198 V\n0.200709 0.401054 0.601858 V\n0.462125 0.059322 0.802237 V\n0.598851 0.200709 0.799655 V\n0.149427 0.149427 0.000000 V\n0.257086 0.659888 0.197763 V\n0.799196 0.598851 0.398142 V\n0.401054 0.799196 0.200345 V\n0.659888 0.462125 0.402802 V\n0.742258 0.339846 0.803974 V\n0.339846 0.535872 0.597587 V\n0.858741 0.858741 0.000000 V\n0.535872 0.938285 0.196026 V\n0.938285 0.742258 0.402413 V\n0.099511 0.191424 0.280809 O\n0.500648 0.000648 0.500000 O\n0.000648 0.500648 0.500000 O\n0.129916 0.322786 0.584705 O\n0.271506 0.160237 0.705497 O\n0.545211 0.129916 0.807130 O\n0.400389 0.297284 0.699128 O\n0.818702 0.099511 0.908087 O\n0.566009 0.271506 0.111268 O\n0.326377 0.039576 0.097289 O\n0.605419 0.016110 0.203371 O\n0.965560 0.064299 0.307111 O\n0.701261 0.400389 0.103106 O\n0.297284 0.598156 0.896894 O\n0.160237 0.454740 0.888732 O\n0.211731 0.211731 0.000000 O\n0.229088 0.326377 0.286801 O\n0.064299 0.757188 0.098739 O\n0.454740 0.566009 0.294503 O\n0.738081 0.545211 0.415295 O\n0.598156 0.701261 0.300872 O\n0.637079 0.137079 0.500000 O\n0.587169 0.390696 0.397999 O\n0.992698 0.189171 0.602001 O\n0.862392 0.362392 0.500000 O\n0.191424 0.910615 0.091913 O\n0.189171 0.587169 0.196473 O\n0.322786 0.738081 0.192870 O\n0.016110 0.812740 0.410691 O\n0.137079 0.637079 0.500000 O\n0.402048 0.605419 0.589309 O\n0.757188 0.658449 0.692889 O\n0.268894 0.469142 0.603504 O\n0.812740 0.402048 0.796629 O\n0.362392 0.862392 0.500000 O\n0.910615 0.818702 0.719191 O\n0.533561 0.440529 0.696867 O\n0.665390 0.268894 0.799752 O\n0.942287 0.229088 0.902711 O\n0.390696 0.992698 0.803527 O\n0.039576 0.942287 0.713199 O\n0.836694 0.533561 0.093033 O\n0.440529 0.743661 0.906967 O\n0.931298 0.931298 0.000000 O\n0.658449 0.965560 0.901261 O\n0.787311 0.787311 0.000000 O\n0.469142 0.865638 0.200248 O\n0.865638 0.665390 0.396496 O\n0.743661 0.836694 0.303133 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Sr",
"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 5.021006927398754,
"density_atomic": 0.07695594578492218,
"volume": 1091.5335929307485,
"volume_molar": 7.825439215354177,
"formula_full": "Sr20 V15 O49",
"formula_reduced": "Sr20V15O49",
"formula_anonymous": "A15B20C49",
"energy": -659.90776541,
"energy_per_atom": -7.856044826309524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.74476541,
"band_gap": 0.4006999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0015759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.355000Z",
"spacegroup": 79
},
{
"id": "mp-760317",
"created_at": "2022-09-04T14:47:10.812233Z",
"structure_string": "Li3 V3 Cr3 P6 O24 F6\n1.0\n5.163064 0.000000 0.000000\n-2.032744 7.043418 0.000000\n-0.902910 -0.804103 14.606046\nLi V Cr P O F\n3 3 3 6 24 6\ndirect\n0.069538 0.327430 0.145997 Li\n0.401225 0.658175 0.478149 Li\n0.932327 0.674120 0.853026 Li\n0.999756 0.000033 0.999770 V\n0.333423 0.328113 0.334855 V\n0.666063 0.666651 0.666374 V\n0.004656 0.003156 0.500574 Cr\n0.326987 0.329044 0.832068 Cr\n0.671627 0.669875 0.167039 Cr\n0.270401 0.945745 0.706683 P\n0.062141 0.387067 0.626637 P\n0.400207 0.716669 0.962902 P\n0.599055 0.282841 0.036982 P\n0.932701 0.614237 0.371167 P\n0.729892 0.051385 0.294266 P\n0.092436 0.776629 0.440016 O\n0.233024 0.867431 0.954136 O\n0.251973 0.995615 0.607020 O\n0.079212 0.336929 0.726430 O\n0.106602 0.467780 0.381935 O\n0.239481 0.557600 0.892832 O\n0.011363 0.163211 0.261913 O\n0.449560 0.802364 0.713240 O\n0.343337 0.496522 0.593668 O\n0.404032 0.655727 0.061035 O\n0.583789 0.889222 0.225882 O\n0.690644 0.807485 0.932355 O\n0.308967 0.192431 0.068019 O\n0.415656 0.111789 0.773522 O\n0.594194 0.343303 0.938964 O\n0.642961 0.526076 0.402131 O\n0.556769 0.199806 0.289234 O\n0.989527 0.836734 0.740088 O\n0.759979 0.442348 0.107165 O\n0.883761 0.531123 0.620597 O\n0.928521 0.665922 0.271654 O\n0.746015 0.993206 0.392650 O\n0.767325 0.132933 0.046371 O\n0.917280 0.221340 0.559865 O\n0.035489 0.154025 0.894549 F\n0.369893 0.486297 0.224873 F\n0.298083 0.177132 0.440263 F\n0.700742 0.821524 0.557180 F\n0.630148 0.511508 0.775956 F\n0.962816 0.845903 0.105476 F\n",
"nsites": 45,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.168324610553301,
"density_atomic": 0.08472057181533899,
"volume": 531.1578880520797,
"volume_molar": 7.108239039186547,
"formula_full": "Li3 V3 Cr3 P6 O24 F6",
"formula_reduced": "LiVCrP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -347.33266593,
"energy_per_atom": -7.7185036873333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.97566593,
"band_gap": 0.9908,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9989327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.616000Z",
"spacegroup": 1
},
{
"id": "mp-731701",
"created_at": "2022-09-04T14:47:10.813611Z",
"structure_string": "K4 Al2 O2 F10\n1.0\n3.933385 -4.750452 0.000000\n3.933385 4.750452 0.000000\n0.000000 0.000000 7.526406\nK Al O F\n4 2 2 10\ndirect\n0.039430 0.501792 0.250000 K\n0.498208 0.960570 0.750000 K\n0.960570 0.498208 0.750000 K\n0.501792 0.039430 0.250000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.544155 0.544155 0.250000 O\n0.455845 0.455845 0.750000 O\n0.808505 0.191495 0.500000 F\n0.808505 0.191495 0.000000 F\n0.191495 0.808505 0.500000 F\n0.191495 0.808505 0.000000 F\n0.228888 0.228888 0.525092 F\n0.771112 0.771112 0.474908 F\n0.228888 0.228888 0.974908 F\n0.771112 0.771112 0.025092 F\n0.033760 0.033760 0.250000 F\n0.966240 0.966240 0.750000 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Al",
"O",
"F"
],
"chemical_system": "Al-F-K-O",
"density": 2.5524344156401266,
"density_atomic": 0.06399609523583025,
"volume": 281.26716065517275,
"volume_molar": 9.410169070172133,
"formula_full": "K4 Al2 O2 F10",
"formula_reduced": "K2AlOF5",
"formula_anonymous": "ABC2D5",
"energy": -92.85054199,
"energy_per_atom": -5.158363443888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.85654199,
"band_gap": 1.1785,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0007018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.056000Z",
"spacegroup": 63
},
{
"id": "mp-1197803",
"created_at": "2022-09-04T14:47:10.820137Z",
"structure_string": "Er7 Co6 Sn23\n1.0\n5.034684 -8.720329 0.000000\n5.034684 8.720329 0.000000\n0.000000 0.000000 10.966318\nEr Co Sn\n7 6 23\ndirect\n0.000000 0.000000 0.500000 Er\n0.951258 0.475629 0.211026 Er\n0.524371 0.048742 0.211026 Er\n0.524371 0.475629 0.211026 Er\n0.048742 0.524371 0.788974 Er\n0.475629 0.951258 0.788974 Er\n0.475629 0.524371 0.788974 Er\n0.387126 0.193563 0.350360 Co\n0.806437 0.612874 0.350360 Co\n0.806437 0.193563 0.350360 Co\n0.612874 0.806437 0.649640 Co\n0.193563 0.387126 0.649640 Co\n0.193563 0.806437 0.649640 Co\n0.666667 0.333333 0.701247 Sn\n0.333333 0.666667 0.298753 Sn\n0.456213 0.228107 0.943223 Sn\n0.771893 0.543787 0.943223 Sn\n0.771893 0.228107 0.943223 Sn\n0.543787 0.771893 0.056777 Sn\n0.228107 0.456213 0.056777 Sn\n0.228107 0.771893 0.056777 Sn\n0.233312 0.116656 0.177038 Sn\n0.883344 0.766688 0.177038 Sn\n0.883344 0.116656 0.177038 Sn\n0.766688 0.883344 0.822962 Sn\n0.116656 0.233312 0.822962 Sn\n0.116656 0.883344 0.822962 Sn\n0.000000 0.000000 0.000000 Sn\n0.347669 0.000000 0.500000 Sn\n0.652331 0.652331 0.500000 Sn\n0.000000 0.347669 0.500000 Sn\n0.347669 0.347669 0.500000 Sn\n0.000000 0.652331 0.500000 Sn\n0.652331 0.000000 0.500000 Sn\n0.666667 0.333333 0.390999 Sn\n0.333333 0.666667 0.609001 Sn\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Er",
"Co",
"Sn"
],
"chemical_system": "Co-Er-Sn",
"density": 7.33713358946461,
"density_atomic": 0.037385791712360776,
"volume": 962.9326637503682,
"volume_molar": 16.108100120851297,
"formula_full": "Er7 Co6 Sn23",
"formula_reduced": "Er7Co6Sn23",
"formula_anonymous": "A6B7C23",
"energy": -170.30573802,
"energy_per_atom": -4.730714945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.30573802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0561712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.723000Z",
"spacegroup": 164
},
{
"id": "mp-1184953",
"created_at": "2022-09-04T14:47:10.821682Z",
"structure_string": "K1 Yb1 O3\n1.0\n4.482735 0.000000 0.000000\n0.000000 4.482735 0.000000\n0.000000 0.000000 4.482735\nK Yb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Yb\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": [
"K",
"Yb",
"O"
],
"chemical_system": "K-O-Yb",
"density": 4.795359733483868,
"density_atomic": 0.055506111829473515,
"volume": 90.08017018668241,
"volume_molar": 10.849509290979139,
"formula_full": "K1 Yb1 O3",
"formula_reduced": "KYbO3",
"formula_anonymous": "ABC3",
"energy": -25.58297801,
"energy_per_atom": -5.116595602,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.52197801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.254000Z",
"spacegroup": 221
},
{
"id": "mp-1194732",
"created_at": "2022-09-04T14:47:10.796648Z",
"structure_string": "Ba8 As8 O28\n1.0\n-7.565379 0.000000 0.000000\n-0.044962 -7.570413 0.000000\n1.582357 0.731988 13.491526\nBa As O\n8 8 28\ndirect\n0.120455 0.653947 0.637892 Ba\n0.879545 0.346053 0.362108 Ba\n0.731750 0.235448 0.651357 Ba\n0.268250 0.764552 0.348643 Ba\n0.288582 0.333247 0.138073 Ba\n0.711418 0.666753 0.861927 Ba\n0.332528 0.087082 0.843661 Ba\n0.667472 0.912918 0.156339 Ba\n0.402231 0.234158 0.395098 As\n0.597769 0.765842 0.604902 As\n0.201320 0.186167 0.589726 As\n0.798680 0.813833 0.410274 As\n0.199184 0.576550 0.891929 As\n0.800816 0.423450 0.108071 As\n0.806934 0.156507 0.913504 As\n0.193066 0.843493 0.086496 As\n0.022170 0.518073 0.807094 O\n0.977830 0.481927 0.192906 O\n0.128755 0.010480 0.646588 O\n0.871245 0.989520 0.353412 O\n0.259018 0.396470 0.353363 O\n0.740982 0.603530 0.646637 O\n0.284864 0.100533 0.476111 O\n0.715136 0.899467 0.523889 O\n0.319663 0.002595 0.042925 O\n0.680337 0.997405 0.957075 O\n0.302518 0.404893 0.949095 O\n0.697482 0.595107 0.050905 O\n0.666967 0.295226 0.845574 O\n0.333033 0.704774 0.154426 O\n0.363520 0.302167 0.662704 O\n0.636480 0.697833 0.337296 O\n0.596078 0.299968 0.460723 O\n0.403922 0.700032 0.539277 O\n0.421735 0.083166 0.298964 O\n0.578265 0.916834 0.701036 O\n0.025267 0.320380 0.553337 O\n0.974733 0.679620 0.446663 O\n0.970312 0.071672 0.850257 O\n0.029688 0.928328 0.149743 O\n0.085256 0.708735 0.981260 O\n0.914744 0.291265 0.018740 O\n0.337229 0.712220 0.838328 O\n0.662771 0.287780 0.161672 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 4.611708108991548,
"density_atomic": 0.05694313052467761,
"volume": 772.7007559047283,
"volume_molar": 10.575710721401535,
"formula_full": "Ba8 As8 O28",
"formula_reduced": "Ba2As2O7",
"formula_anonymous": "A2B2C7",
"energy": -301.54292283,
"energy_per_atom": -6.8532482461363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.30692283,
"band_gap": 3.335,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043222,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.486000Z",
"spacegroup": 2
},
{
"id": "mp-1225657",
"created_at": "2022-09-04T14:47:10.800372Z",
"structure_string": "Er6 Sc6 Ge6\n1.0\n-0.000638 -0.000286 -6.084814\n-8.746577 0.190167 -0.000772\n-4.537949 7.860319 -0.000026\nEr Sc Ge\n6 6 6\ndirect\n0.749828 0.255292 0.720175 Er\n0.750138 0.744701 0.975760 Er\n0.750003 0.999888 0.289879 Er\n0.250019 0.738121 0.266592 Er\n0.250009 0.261761 0.004839 Er\n0.250003 0.000014 0.736744 Er\n0.498679 0.313305 0.345911 Sc\n0.498630 0.686612 0.659153 Sc\n0.001405 0.686745 0.659049 Sc\n0.001318 0.313336 0.345860 Sc\n0.750055 0.611471 0.384035 Sc\n0.749906 0.388522 0.995627 Sc\n0.524229 0.000097 0.014042 Ge\n0.975774 0.000172 0.014005 Ge\n0.749986 0.999952 0.606715 Ge\n0.249922 0.398727 0.594555 Ge\n0.250096 0.601241 0.993380 Ge\n0.250001 0.000042 0.393682 Ge\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"Sc",
"Ge"
],
"chemical_system": "Er-Ge-Sc",
"density": 6.8704356053172955,
"density_atomic": 0.04357453064952039,
"volume": 413.08534439023543,
"volume_molar": 13.820322721172635,
"formula_full": "Er6 Sc6 Ge6",
"formula_reduced": "ErScGe",
"formula_anonymous": "ABC",
"energy": -102.16536794,
"energy_per_atom": -5.675853774444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.16536794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8351526,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.823000Z",
"spacegroup": 38
},
{
"id": "mp-1022473",
"created_at": "2022-09-04T14:47:10.806284Z",
"structure_string": "Mg12 Zr2 Mo2\n1.0\n4.923125 0.000000 0.000000\n0.000000 6.124665 0.000000\n0.000000 0.000000 11.156647\nMg Zr Mo\n12 2 2\ndirect\n0.000000 0.256370 0.071415 Mg\n0.000000 0.743630 0.071415 Mg\n0.000000 0.000000 0.329709 Mg\n0.500000 0.746854 0.426653 Mg\n0.500000 0.253146 0.426653 Mg\n0.500000 0.000000 0.173250 Mg\n0.000000 0.756370 0.571415 Mg\n0.000000 0.243630 0.571415 Mg\n0.000000 0.500000 0.829709 Mg\n0.500000 0.246854 0.926653 Mg\n0.500000 0.753146 0.926653 Mg\n0.500000 0.500000 0.673250 Mg\n0.000000 0.500000 0.301078 Zr\n0.000000 0.000000 0.801078 Zr\n0.500000 0.500000 0.199827 Mo\n0.500000 0.000000 0.699827 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Mo"
],
"chemical_system": "Mg-Mo-Zr",
"density": 3.287445845820626,
"density_atomic": 0.04756232636323933,
"volume": 336.40070247628415,
"volume_molar": 12.661577387969148,
"formula_full": "Mg12 Zr2 Mo2",
"formula_reduced": "Mg6ZrMo",
"formula_anonymous": "ABC6",
"energy": -55.38488761,
"energy_per_atom": -3.461555475625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.38488761,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.399000Z",
"spacegroup": 38
},
{
"id": "mp-781739",
"created_at": "2022-09-04T14:47:10.850480Z",
"structure_string": "Li2 V16 F66\n1.0\n4.442701 -7.694983 0.000000\n4.442701 7.694983 0.000000\n0.000000 0.000000 18.444907\nLi V F\n2 16 66\ndirect\n0.333333 0.666667 0.134007 Li\n0.666667 0.333333 0.634007 Li\n0.005525 0.673308 0.246525 V\n0.003640 0.338629 0.879502 V\n0.334989 0.996360 0.879502 V\n0.000000 0.000000 0.006332 V\n0.000000 0.000000 0.506332 V\n0.333333 0.666667 0.619796 V\n0.326692 0.332217 0.246525 V\n0.332217 0.326692 0.746525 V\n0.667783 0.994475 0.246525 V\n0.661371 0.665011 0.879502 V\n0.665011 0.661371 0.379502 V\n0.338629 0.003640 0.379502 V\n0.666667 0.333333 0.119796 V\n0.994475 0.667783 0.746525 V\n0.673308 0.005525 0.746525 V\n0.996360 0.334989 0.379502 V\n0.069179 0.865276 0.050645 F\n0.069584 0.864851 0.198606 F\n0.131575 0.929074 0.433178 F\n0.142045 0.870216 0.810750 F\n0.202938 0.798477 0.311618 F\n0.064199 0.539722 0.810728 F\n0.126792 0.603495 0.187311 F\n0.200798 0.733760 0.692407 F\n0.251379 0.796709 0.927842 F\n0.131476 0.526683 0.426482 F\n0.132555 0.529752 0.576209 F\n0.395207 0.868524 0.426482 F\n0.070926 0.202500 0.433178 F\n0.397198 0.867445 0.576209 F\n0.203291 0.454670 0.927842 F\n0.129784 0.271829 0.810750 F\n0.475524 0.935801 0.810728 F\n0.201523 0.404461 0.311618 F\n0.476703 0.873208 0.187311 F\n0.134724 0.203904 0.050645 F\n0.135149 0.204733 0.198606 F\n0.266240 0.467038 0.692407 F\n0.532962 0.799202 0.692407 F\n0.203904 0.134724 0.550645 F\n0.204733 0.135149 0.698606 F\n0.396505 0.523297 0.187311 F\n0.202500 0.070926 0.933178 F\n0.470248 0.602802 0.576209 F\n0.545330 0.748621 0.927842 F\n0.473317 0.604793 0.426482 F\n0.460278 0.524476 0.810728 F\n0.595539 0.797062 0.311618 F\n0.271829 0.129784 0.310750 F\n0.404461 0.201523 0.811618 F\n0.728171 0.857955 0.810750 F\n0.524476 0.460278 0.310728 F\n0.795267 0.930416 0.198606 F\n0.523297 0.396505 0.687311 F\n0.796096 0.930821 0.050645 F\n0.467038 0.266240 0.192407 F\n0.454670 0.203291 0.427842 F\n0.604793 0.473317 0.926482 F\n0.602802 0.470248 0.076209 F\n0.797500 0.868425 0.433178 F\n0.526683 0.131476 0.926482 F\n0.868425 0.797500 0.933178 F\n0.529752 0.132555 0.076209 F\n0.748621 0.545330 0.427842 F\n0.857955 0.728171 0.310750 F\n0.539722 0.064199 0.310728 F\n0.797062 0.595539 0.811618 F\n0.603495 0.126792 0.687311 F\n0.930821 0.796096 0.550645 F\n0.930416 0.795267 0.698606 F\n0.799202 0.532962 0.192407 F\n0.733760 0.200798 0.192407 F\n0.873208 0.476703 0.687311 F\n0.867445 0.397198 0.076209 F\n0.796709 0.251379 0.427842 F\n0.868524 0.395207 0.926482 F\n0.935801 0.475524 0.310728 F\n0.798477 0.202938 0.811618 F\n0.870216 0.142045 0.310750 F\n0.864851 0.069584 0.698606 F\n0.865276 0.069179 0.550645 F\n0.929074 0.131575 0.933178 F\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.742482838608682,
"density_atomic": 0.06660672346420958,
"volume": 1261.1339461118594,
"volume_molar": 9.041340643690324,
"formula_full": "Li2 V16 F66",
"formula_reduced": "LiV8F33",
"formula_anonymous": "AB8C33",
"energy": -526.3688627,
"energy_per_atom": -6.2662959845238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.6768627,
"band_gap": 1.1614,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0254381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.232000Z",
"spacegroup": 159
},
{
"id": "mp-1220553",
"created_at": "2022-09-04T14:47:10.903999Z",
"structure_string": "Ni2 N11 Cl8\n1.0\n6.268399 0.000000 0.000000\n0.000000 8.326665 0.000000\n0.000000 0.000000 9.484395\nNi N Cl\n2 11 8\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.772697 0.000000 N\n0.500000 0.270936 0.500000 N\n0.500000 0.729064 0.500000 N\n0.000000 0.227303 0.000000 N\n0.500000 0.642342 0.000000 N\n0.000000 0.142841 0.500000 N\n0.000000 0.857159 0.500000 N\n0.500000 0.357658 0.000000 N\n0.500000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.260215 0.500000 0.669157 Cl\n0.735638 0.000000 0.162876 Cl\n0.264362 0.000000 0.837124 Cl\n0.739785 0.500000 0.330843 Cl\n0.739785 0.500000 0.669157 Cl\n0.264362 0.000000 0.162876 Cl\n0.735638 0.000000 0.837124 Cl\n0.260215 0.500000 0.330843 Cl\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Ni",
"N",
"Cl"
],
"chemical_system": "Cl-N-Ni",
"density": 1.861962113689843,
"density_atomic": 0.042421101073503026,
"volume": 495.036655545864,
"volume_molar": 14.19609724312775,
"formula_full": "Ni2 N11 Cl8",
"formula_reduced": "Ni2N11Cl8",
"formula_anonymous": "A2B8C11",
"energy": -96.24935215000002,
"energy_per_atom": -4.583302483333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.33735215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.3609509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.617000Z",
"spacegroup": 47
}
]
}