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=-decomposes_to&page=12187",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12185",
"results": [
{
"id": "mp-12355",
"created_at": "2022-09-04T14:48:09.709200Z",
"structure_string": "Sr4 Y2 Ta2 O12\n1.0\n5.944463 0.000000 0.000000\n0.000000 5.853242 0.000000\n0.000000 5.824609 8.322896\nSr Y Ta O\n4 2 2 12\ndirect\n0.462778 0.258143 0.750594 Sr\n0.962778 0.741857 0.749406 Sr\n0.037222 0.258143 0.250594 Sr\n0.537222 0.741857 0.249406 Sr\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.725696 0.647984 0.545850 O\n0.225696 0.352016 0.954150 O\n0.274304 0.352016 0.454150 O\n0.774304 0.647984 0.045850 O\n0.196563 0.732630 0.541381 O\n0.696563 0.267370 0.958619 O\n0.803437 0.267370 0.458619 O\n0.303437 0.732630 0.041381 O\n0.025302 0.183580 0.734318 O\n0.525302 0.816420 0.765682 O\n0.974698 0.816420 0.265682 O\n0.474698 0.183580 0.234318 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Ta",
"O"
],
"chemical_system": "O-Sr-Ta-Y",
"density": 6.205333523446949,
"density_atomic": 0.06906315580707108,
"volume": 289.590010277988,
"volume_molar": 8.719759022919451,
"formula_full": "Sr4 Y2 Ta2 O12",
"formula_reduced": "Sr2YTaO6",
"formula_anonymous": "ABC2D6",
"energy": -174.63658761,
"energy_per_atom": -8.731829380499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.39258761000002,
"band_gap": 3.8491,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.829000Z",
"spacegroup": 14
},
{
"id": "mp-1173447",
"created_at": "2022-09-04T14:48:09.655729Z",
"structure_string": "Rb8 Sb4 N8 O24 F12\n1.0\n7.828939 0.000000 0.000000\n0.000000 11.008649 -3.006933\n0.000000 0.027375 11.695992\nRb Sb N O F\n8 4 8 24 12\ndirect\n0.240855 0.451928 0.356672 Rb\n0.250695 0.444952 0.864945 Rb\n0.463379 0.128948 0.072999 Rb\n0.473432 0.139471 0.489667 Rb\n0.740855 0.548072 0.643328 Rb\n0.750695 0.555048 0.135055 Rb\n0.963379 0.871052 0.927001 Rb\n0.973432 0.860529 0.510333 Rb\n0.045822 0.107883 0.292374 Sb\n0.261646 0.717540 0.174784 Sb\n0.545822 0.892117 0.707626 Sb\n0.761646 0.282460 0.825216 Sb\n0.188141 0.618223 0.658905 N\n0.224051 0.083355 0.771710 N\n0.471583 0.750232 0.943377 N\n0.490330 0.739389 0.430026 N\n0.688141 0.381777 0.341095 N\n0.724051 0.916645 0.228290 N\n0.971583 0.249768 0.056623 N\n0.990330 0.260611 0.569974 N\n0.088611 0.259857 0.132811 O\n0.107492 0.641173 0.572401 O\n0.110003 0.272563 0.499725 O\n0.122209 0.646316 0.761743 O\n0.155333 0.185965 0.788412 O\n0.218497 0.023713 0.848707 O\n0.302867 0.037381 0.673412 O\n0.331927 0.565969 0.641491 O\n0.380144 0.843224 0.973725 O\n0.397056 0.831705 0.454053 O\n0.446617 0.660958 0.990770 O\n0.467183 0.654607 0.335182 O\n0.588611 0.740143 0.867189 O\n0.607492 0.358827 0.427599 O\n0.610003 0.727437 0.500275 O\n0.622209 0.353684 0.238257 O\n0.655333 0.814035 0.211588 O\n0.718497 0.976287 0.151293 O\n0.802867 0.962619 0.326588 O\n0.831927 0.434031 0.358509 O\n0.880144 0.156776 0.026275 O\n0.897056 0.168295 0.545947 O\n0.946617 0.339042 0.009230 O\n0.967183 0.345393 0.664818 O\n0.074509 0.689464 0.055565 F\n0.081148 0.688665 0.286519 F\n0.113198 0.979163 0.149715 F\n0.151860 0.003337 0.382939 F\n0.285108 0.172660 0.290367 F\n0.293405 0.539444 0.130771 F\n0.574509 0.310536 0.944435 F\n0.581148 0.311335 0.713481 F\n0.613198 0.020837 0.850285 F\n0.651860 0.996663 0.617061 F\n0.785108 0.827340 0.709633 F\n0.793405 0.460556 0.869229 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Rb",
"Sb",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-Rb-Sb",
"density": 3.119331124804609,
"density_atomic": 0.05551834013084174,
"volume": 1008.6756892951612,
"volume_molar": 10.847119610938368,
"formula_full": "Rb8 Sb4 N8 O24 F12",
"formula_reduced": "Rb2SbN2(O2F)3",
"formula_anonymous": "AB2C2D3E6",
"energy": -333.08723791,
"energy_per_atom": -5.94798639125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.05523791,
"band_gap": 2.8173,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.794000Z",
"spacegroup": 4
},
{
"id": "mp-1025001",
"created_at": "2022-09-04T14:48:09.656406Z",
"structure_string": "Er1 Ni4 Au1\n1.0\n0.000000 3.472655 3.472655\n3.472655 0.000000 3.472655\n3.472655 3.472655 0.000000\nEr Ni Au\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.625611 0.625611 0.625611 Ni\n0.625611 0.625611 0.123168 Ni\n0.625611 0.123168 0.625611 Ni\n0.123168 0.625611 0.625611 Ni\n0.000000 0.000000 0.000000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Ni",
"Au"
],
"chemical_system": "Au-Er-Ni",
"density": 11.875732420949735,
"density_atomic": 0.07163682621913929,
"volume": 83.75580433513082,
"volume_molar": 8.4064873862196,
"formula_full": "Er1 Ni4 Au1",
"formula_reduced": "ErNi4Au",
"formula_anonymous": "ABC4",
"energy": -33.38845965,
"energy_per_atom": -5.5647432750000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.38845965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2082444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.600000Z",
"spacegroup": 216
},
{
"id": "mp-1041062",
"created_at": "2022-09-04T14:48:09.664610Z",
"structure_string": "Fe8 P8 O36\n1.0\n6.431184 0.001559 0.000028\n0.001805 7.822196 -0.002814\n-0.000392 -0.005830 14.106609\nFe P O\n8 8 36\ndirect\n0.750532 0.344879 0.878723 Fe\n0.249421 0.655001 0.121003 Fe\n0.249558 0.843806 0.621823 Fe\n0.750435 0.156060 0.378343 Fe\n0.499970 0.999977 0.999808 Fe\n0.499989 0.499809 0.500313 Fe\n0.000030 0.499806 0.500313 Fe\n0.000038 0.999991 0.999842 Fe\n0.250293 0.350612 0.939522 P\n0.749684 0.649489 0.059880 P\n0.749687 0.851826 0.559658 P\n0.250319 0.148038 0.440647 P\n0.749893 0.394626 0.689242 P\n0.750075 0.106295 0.188615 P\n0.249951 0.893905 0.811073 P\n0.250109 0.605433 0.311275 P\n0.052708 0.588491 0.372416 O\n0.552392 0.411214 0.628163 O\n0.947733 0.089113 0.127635 O\n0.447481 0.910796 0.872056 O\n0.947452 0.411623 0.628266 O\n0.447436 0.588972 0.372531 O\n0.052283 0.911225 0.871996 O\n0.552615 0.089435 0.127553 O\n0.250017 0.331984 0.485866 O\n0.750014 0.667371 0.515064 O\n0.750078 0.833060 0.014435 O\n0.250010 0.167096 0.985081 O\n0.750735 0.140516 0.954844 O\n0.249231 0.859814 0.044986 O\n0.249535 0.639483 0.545881 O\n0.750454 0.359859 0.455013 O\n0.750330 0.227481 0.749913 O\n0.249626 0.772199 0.250269 O\n0.249612 0.726557 0.750377 O\n0.750376 0.273416 0.249491 O\n0.444304 0.131900 0.378666 O\n0.943455 0.869190 0.621725 O\n0.555568 0.634214 0.121760 O\n0.056721 0.366404 0.877273 O\n0.555725 0.868625 0.621553 O\n0.056520 0.131368 0.378496 O\n0.444205 0.365643 0.877546 O\n0.943397 0.633260 0.122069 O\n0.749838 0.511336 0.983270 O\n0.249901 0.022331 0.725912 O\n0.250447 0.476971 0.226032 O\n0.749606 0.523399 0.774361 O\n0.749846 0.988637 0.482487 O\n0.250161 0.010241 0.517257 O\n0.250078 0.489293 0.015892 O\n0.750141 0.977932 0.273785 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.972975555613215,
"density_atomic": 0.07327590222444835,
"volume": 709.646669934148,
"volume_molar": 8.21844641578596,
"formula_full": "Fe8 P8 O36",
"formula_reduced": "Fe2P2O9",
"formula_anonymous": "A2B2C9",
"energy": -393.57568427,
"energy_per_atom": -7.568763159038462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.79568427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.8837494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.612000Z",
"spacegroup": 62
},
{
"id": "mp-31054",
"created_at": "2022-09-04T14:48:09.669402Z",
"structure_string": "La3 V2 N6\n1.0\n-1.955427 1.955427 10.018041\n1.955427 -1.955427 10.018041\n1.955427 1.955427 -10.018041\nLa V N\n3 2 6\ndirect\n0.000000 0.000000 0.000000 La\n0.822312 0.822312 0.000000 La\n0.177688 0.177688 0.000000 La\n0.396684 0.396684 0.000000 V\n0.603316 0.603316 0.000000 V\n0.086940 0.586940 0.500000 N\n0.586940 0.086940 0.500000 N\n0.913060 0.413060 0.500000 N\n0.413060 0.913060 0.500000 N\n0.693703 0.693703 0.000000 N\n0.306297 0.306297 0.000000 N\n",
"nsites": 11,
"nelements": 3,
"elements": [
"La",
"V",
"N"
],
"chemical_system": "La-N-V",
"density": 6.531016180641359,
"density_atomic": 0.07179044974354883,
"volume": 153.22372320126706,
"volume_molar": 8.388498444448256,
"formula_full": "La3 V2 N6",
"formula_reduced": "La3(VN3)2",
"formula_anonymous": "A2B3C6",
"energy": -99.64018129,
"energy_per_atom": -9.05819829909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.47418129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0595988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.905000Z",
"spacegroup": 139
},
{
"id": "mp-1176840",
"created_at": "2022-09-04T14:48:09.671935Z",
"structure_string": "Li8 Mn5 Fe3 B8 O24\n1.0\n5.233264 0.000000 0.000000\n0.060081 6.012863 0.000000\n0.335683 2.253710 16.046122\nLi Mn Fe B O\n8 5 3 8 24\ndirect\n0.847742 0.061294 0.390640 Li\n0.149590 0.437129 0.109470 Li\n0.650337 0.187559 0.858958 Li\n0.349243 0.312738 0.639668 Li\n0.650951 0.688287 0.359334 Li\n0.349452 0.812321 0.141269 Li\n0.849462 0.562571 0.891008 Li\n0.149949 0.939199 0.608447 Li\n0.667063 0.274369 0.040713 Mn\n0.166384 0.026273 0.789700 Mn\n0.166002 0.523455 0.290335 Mn\n0.832669 0.476822 0.709359 Mn\n0.333413 0.723731 0.960153 Mn\n0.341065 0.224207 0.459874 Fe\n0.660983 0.776184 0.539278 Fe\n0.840162 0.972999 0.209602 Fe\n0.330806 0.036736 0.298548 B\n0.829458 0.287761 0.546710 B\n0.669736 0.463283 0.202422 B\n0.168903 0.214505 0.951942 B\n0.831538 0.785408 0.049411 B\n0.330834 0.535261 0.798025 B\n0.171310 0.712263 0.453303 B\n0.667917 0.964828 0.700616 B\n0.589673 0.014886 0.309698 O\n0.181678 0.168085 0.346828 O\n0.709265 0.168942 0.490071 O\n0.283428 0.334675 0.008680 O\n0.783120 0.082947 0.757846 O\n0.822232 0.327212 0.157249 O\n0.322273 0.079920 0.906426 O\n0.088215 0.264723 0.559157 O\n0.410844 0.483946 0.187838 O\n0.910255 0.233600 0.937625 O\n0.679389 0.422191 0.593044 O\n0.216565 0.415380 0.741157 O\n0.783859 0.584551 0.258848 O\n0.320405 0.578518 0.406321 O\n0.090323 0.766656 0.063006 O\n0.589355 0.516252 0.812589 O\n0.912092 0.735092 0.440717 O\n0.679446 0.918972 0.096139 O\n0.177304 0.669812 0.843589 O\n0.208571 0.921643 0.241256 O\n0.716564 0.666973 0.992328 O\n0.291616 0.830289 0.509863 O\n0.819554 0.831281 0.653872 O\n0.409006 0.984269 0.687070 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1842133997730686,
"density_atomic": 0.09506424312061784,
"volume": 504.9217079348902,
"volume_molar": 6.334811662423996,
"formula_full": "Li8 Mn5 Fe3 B8 O24",
"formula_reduced": "Li8Mn5Fe3(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -376.14809154,
"energy_per_atom": -7.83641857375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.55209154,
"band_gap": 2.9490000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 37.0089983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.670000Z",
"spacegroup": 1
},
{
"id": "mp-561170",
"created_at": "2022-09-04T14:48:09.679401Z",
"structure_string": "Ba6 Zr2 Ru4 O18\n1.0\n2.940133 -5.092460 0.000000\n2.940133 5.092460 0.000000\n0.000000 0.000000 14.486465\nBa Zr Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.908046 Ba\n0.666667 0.333333 0.091954 Ba\n0.666667 0.333333 0.408046 Ba\n0.333333 0.666667 0.591954 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.333333 0.666667 0.336845 Ru\n0.666667 0.333333 0.836845 Ru\n0.333333 0.666667 0.163155 Ru\n0.666667 0.333333 0.663155 Ru\n0.659251 0.829625 0.416838 O\n0.340749 0.170375 0.583162 O\n0.489216 0.510784 0.250000 O\n0.340749 0.170375 0.916838 O\n0.829625 0.659251 0.916838 O\n0.510784 0.021568 0.750000 O\n0.170375 0.340749 0.083162 O\n0.170375 0.829625 0.083162 O\n0.170375 0.340749 0.416838 O\n0.021568 0.510784 0.250000 O\n0.978432 0.489216 0.750000 O\n0.659251 0.829625 0.083162 O\n0.510784 0.489216 0.750000 O\n0.489216 0.978432 0.250000 O\n0.829625 0.659251 0.583162 O\n0.829625 0.170375 0.583162 O\n0.829625 0.170375 0.916838 O\n0.170375 0.829625 0.416838 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Zr",
"Ru",
"O"
],
"chemical_system": "Ba-O-Ru-Zr",
"density": 6.502396471406985,
"density_atomic": 0.0691566956992335,
"volume": 433.79747538071734,
"volume_molar": 8.707964860251048,
"formula_full": "Ba6 Zr2 Ru4 O18",
"formula_reduced": "Ba3ZrRu2O9",
"formula_anonymous": "AB2C3D9",
"energy": -235.13801517,
"energy_per_atom": -7.837933839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.77201517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0134249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.403000Z",
"spacegroup": 194
},
{
"id": "mp-1203089",
"created_at": "2022-09-04T14:48:09.685642Z",
"structure_string": "K6 Cr6 As3 H3 O30\n1.0\n3.961682 -6.861835 0.000000\n3.961682 6.861835 0.000000\n0.000000 0.000000 14.781831\nK Cr As H O\n6 6 3 3 30\ndirect\n0.552922 0.000000 0.666667 K\n0.000000 0.552922 0.333333 K\n0.447078 0.447078 0.000000 K\n0.383827 0.383827 0.500000 K\n0.616173 0.000000 0.166667 K\n0.000000 0.616173 0.833333 K\n0.574079 0.991619 0.412271 Cr\n0.008381 0.582459 0.078937 Cr\n0.417541 0.425921 0.745604 Cr\n0.991619 0.574079 0.587729 Cr\n0.582459 0.008381 0.921063 Cr\n0.425921 0.417541 0.254396 Cr\n0.879120 0.879120 0.500000 As\n0.120880 0.000000 0.166667 As\n0.000000 0.120880 0.833333 As\n0.951838 0.000000 0.666667 H\n0.000000 0.951838 0.333333 H\n0.048162 0.048162 0.000000 H\n0.392632 0.853872 0.346017 O\n0.146128 0.538760 0.012683 O\n0.461240 0.607368 0.679350 O\n0.853872 0.392632 0.653983 O\n0.538760 0.146128 0.987317 O\n0.607368 0.461240 0.320650 O\n0.512943 0.103072 0.486302 O\n0.896928 0.409871 0.152968 O\n0.590129 0.487057 0.819635 O\n0.103072 0.512943 0.513698 O\n0.409871 0.896928 0.847032 O\n0.487057 0.590129 0.180365 O\n0.755118 0.148468 0.351011 O\n0.851532 0.606650 0.017678 O\n0.393350 0.244882 0.684345 O\n0.148468 0.755118 0.648989 O\n0.606650 0.851532 0.982322 O\n0.244882 0.393350 0.315655 O\n0.643153 0.830015 0.473274 O\n0.169985 0.813138 0.139940 O\n0.186862 0.356847 0.806607 O\n0.830015 0.643153 0.526726 O\n0.813138 0.169985 0.860060 O\n0.356847 0.186862 0.193393 O\n0.040126 0.967173 0.412939 O\n0.032827 0.072952 0.079606 O\n0.927048 0.959874 0.746273 O\n0.967173 0.040126 0.587061 O\n0.072952 0.032827 0.920394 O\n0.959874 0.927048 0.253727 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"Cr",
"As",
"H",
"O"
],
"chemical_system": "As-Cr-H-K-O",
"density": 2.5917029682962642,
"density_atomic": 0.05972595819997496,
"volume": 803.6706558861055,
"volume_molar": 10.082953780057604,
"formula_full": "K6 Cr6 As3 H3 O30",
"formula_reduced": "K2Cr2AsHO10",
"formula_anonymous": "ABC2D2E10",
"energy": -323.0042475,
"energy_per_atom": -6.729255156250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.4002475,
"band_gap": 2.6881,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.84e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.578000Z",
"spacegroup": 154
},
{
"id": "mp-862986",
"created_at": "2022-09-04T14:48:09.692790Z",
"structure_string": "Pm2 Br6\n1.0\n5.269044 -9.126252 0.000000\n5.269044 9.126252 0.000000\n0.000000 0.000000 3.871987\nPm Br\n2 6\ndirect\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n0.785067 0.214933 0.750000 Br\n0.429866 0.214933 0.750000 Br\n0.785067 0.570134 0.750000 Br\n0.214933 0.785067 0.250000 Br\n0.570134 0.785067 0.250000 Br\n0.214933 0.429866 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pm",
"Br"
],
"chemical_system": "Br-Pm",
"density": 3.4310469284099683,
"density_atomic": 0.021483340851536636,
"volume": 372.3815609166665,
"volume_molar": 28.0316772033585,
"formula_full": "Pm2 Br6",
"formula_reduced": "PmBr3",
"formula_anonymous": "AB3",
"energy": -37.4208527,
"energy_per_atom": -4.6776065875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.2168527,
"band_gap": 2.8814,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.022000Z",
"spacegroup": 194
},
{
"id": "mp-19844",
"created_at": "2022-09-04T14:48:09.706796Z",
"structure_string": "Na1 Fe4 Sb12\n1.0\n-4.601360 4.601360 4.601360\n4.601360 -4.601360 4.601360\n4.601360 4.601360 -4.601360\nNa Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.666086 0.827212 0.161126 Sb\n0.838874 0.333914 0.172788 Sb\n0.504960 0.838874 0.666086 Sb\n0.838874 0.666086 0.504960 Sb\n0.495040 0.161126 0.333914 Sb\n0.161126 0.666086 0.827212 Sb\n0.827212 0.161126 0.666086 Sb\n0.172788 0.838874 0.333914 Sb\n0.161126 0.333914 0.495040 Sb\n0.666086 0.504960 0.838874 Sb\n0.333914 0.495040 0.161126 Sb\n0.333914 0.172788 0.838874 Sb\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Na",
"Fe",
"Sb"
],
"chemical_system": "Fe-Na-Sb",
"density": 7.275931101443047,
"density_atomic": 0.043624482849563065,
"volume": 389.68943330798174,
"volume_molar": 13.804497765089991,
"formula_full": "Na1 Fe4 Sb12",
"formula_reduced": "Na(FeSb3)4",
"formula_anonymous": "AB4C12",
"energy": -88.38837841999998,
"energy_per_atom": -5.199316377647058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.08437842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9760527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.479000Z",
"spacegroup": 204
},
{
"id": "mp-759202",
"created_at": "2022-09-04T14:48:09.713657Z",
"structure_string": "Li16 Cr8 P8 O32 F8\n1.0\n5.200173 0.000000 0.000000\n0.000000 11.444027 0.000000\n0.000000 0.000000 13.267729\nLi Cr P O F\n16 8 8 32 8\ndirect\n0.219649 0.180992 0.240396 Li\n0.219649 0.680992 0.759604 Li\n0.231811 0.401858 0.635868 Li\n0.231811 0.901858 0.364132 Li\n0.268189 0.401858 0.135868 Li\n0.268189 0.901858 0.864132 Li\n0.280351 0.680992 0.259604 Li\n0.280351 0.180992 0.740396 Li\n0.719649 0.819008 0.259604 Li\n0.719649 0.319008 0.740396 Li\n0.731811 0.098142 0.135868 Li\n0.731811 0.598142 0.864132 Li\n0.768189 0.598142 0.364132 Li\n0.768189 0.098142 0.635868 Li\n0.780351 0.819008 0.759604 Li\n0.780351 0.319008 0.240396 Li\n0.233623 0.670872 0.488231 Cr\n0.233623 0.170872 0.511769 Cr\n0.266377 0.170872 0.011769 Cr\n0.266377 0.670872 0.988231 Cr\n0.733623 0.829128 0.988231 Cr\n0.733623 0.329128 0.011769 Cr\n0.766377 0.329128 0.511769 Cr\n0.766377 0.829128 0.488231 Cr\n0.199049 0.912744 0.126314 P\n0.199049 0.412744 0.873686 P\n0.300951 0.412744 0.373686 P\n0.300951 0.912744 0.626314 P\n0.699049 0.087256 0.373686 P\n0.699049 0.587256 0.626314 P\n0.800951 0.587256 0.126314 P\n0.800951 0.087256 0.873686 P\n0.102601 0.592057 0.125094 O\n0.102601 0.092057 0.874906 O\n0.201064 0.345565 0.469653 O\n0.201064 0.845565 0.530347 O\n0.186255 0.358736 0.278510 O\n0.186255 0.858736 0.721490 O\n0.209443 0.041702 0.616889 O\n0.209443 0.541702 0.383111 O\n0.290557 0.041702 0.116889 O\n0.290557 0.541702 0.883111 O\n0.313745 0.858736 0.221490 O\n0.313745 0.358736 0.778510 O\n0.298936 0.345565 0.969653 O\n0.298936 0.845565 0.030347 O\n0.397399 0.092057 0.374906 O\n0.397399 0.592057 0.625094 O\n0.602601 0.907943 0.625094 O\n0.602601 0.407943 0.374906 O\n0.701064 0.654435 0.030347 O\n0.701064 0.154435 0.969653 O\n0.686255 0.641264 0.221490 O\n0.686255 0.141264 0.778510 O\n0.709443 0.458298 0.116889 O\n0.709443 0.958298 0.883111 O\n0.790557 0.958298 0.383111 O\n0.790557 0.458298 0.616889 O\n0.813745 0.141264 0.278510 O\n0.813745 0.641264 0.721490 O\n0.798936 0.154435 0.469653 O\n0.798936 0.654435 0.530347 O\n0.897399 0.907943 0.125094 O\n0.897399 0.407943 0.874906 O\n0.000000 0.250000 0.119714 F\n0.000000 0.250000 0.640497 F\n0.000000 0.750000 0.359503 F\n0.000000 0.750000 0.880286 F\n0.500000 0.250000 0.140497 F\n0.500000 0.250000 0.619714 F\n0.500000 0.750000 0.380286 F\n0.500000 0.750000 0.859503 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P",
"density": 3.0258759078067956,
"density_atomic": 0.09118832499137318,
"volume": 789.5747619754121,
"volume_molar": 6.604069940499206,
"formula_full": "Li16 Cr8 P8 O32 F8",
"formula_reduced": "Li2CrPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -515.64587742,
"energy_per_atom": -7.161748297500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.97387742,
"band_gap": 2.3471999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9970229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.103000Z",
"spacegroup": 60
},
{
"id": "mp-1235737",
"created_at": "2022-09-04T14:48:09.722893Z",
"structure_string": "Li1 Zn1 Co4 O8\n1.0\n2.845598 -0.003090 0.584847\n1.304727 7.286417 0.879131\n-0.031255 0.636006 7.370748\nLi Zn Co O\n1 1 4 8\ndirect\n0.499374 0.487147 0.523728 Li\n0.326295 0.149199 0.196742 Zn\n0.635845 0.158764 0.568591 Co\n0.137692 0.529650 0.192128 Co\n0.836144 0.478549 0.843948 Co\n0.341586 0.820617 0.493090 Co\n0.864637 0.652775 0.614484 O\n0.443899 0.339367 0.766494 O\n0.526385 0.653552 0.290538 O\n0.126915 0.312361 0.433938 O\n0.169269 0.003181 0.657330 O\n0.784815 0.336818 0.090600 O\n0.836006 0.987391 0.340121 O\n0.225675 0.610305 0.933416 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Zn",
"density": 4.767618585802478,
"density_atomic": 0.09217566618030867,
"volume": 151.88390363910162,
"volume_molar": 6.533330334949615,
"formula_full": "Li1 Zn1 Co4 O8",
"formula_reduced": "LiZn(CoO2)4",
"formula_anonymous": "ABC4D8",
"energy": -87.78559764,
"energy_per_atom": -6.270399831428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.73759764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.311957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.645000Z",
"spacegroup": 8
}
]
}