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=-elements&page=74",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=72",
"results": [
{
"id": "mp-759748",
"created_at": "2022-09-04T14:46:18.133030Z",
"structure_string": "Na4 Li8 Mn4 C8 S2 O32\n1.0\n0.000000 7.001552 7.005855\n6.747192 0.000000 7.005855\n6.747192 7.001552 0.000000\nNa Li Mn C S O\n4 8 4 8 2 32\ndirect\n0.779891 0.220109 0.779891 Na\n0.029891 0.470109 0.029891 Na\n0.220109 0.779891 0.220109 Na\n0.470109 0.029891 0.470109 Na\n0.149485 0.947937 0.615200 Li\n0.615200 0.287378 0.149485 Li\n0.302063 0.100515 0.962622 Li\n0.287378 0.615200 0.947937 Li\n0.962622 0.634800 0.302063 Li\n0.947937 0.149485 0.287378 Li\n0.634800 0.962622 0.100515 Li\n0.100515 0.302063 0.634800 Li\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.850777 0.452595 0.844623 C\n0.844623 0.852005 0.850777 C\n0.397995 0.405377 0.797405 C\n0.452595 0.850777 0.852005 C\n0.797405 0.399223 0.397995 C\n0.852005 0.844623 0.452595 C\n0.405377 0.397995 0.399223 C\n0.399223 0.797405 0.405377 C\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 S\n0.984425 0.836323 0.725116 O\n0.845272 0.438876 0.720709 O\n0.720709 0.995143 0.845272 O\n0.522072 0.425126 0.789196 O\n0.460804 0.986394 0.727928 O\n0.725116 0.454136 0.984425 O\n0.413677 0.265575 0.795864 O\n0.454136 0.725116 0.836323 O\n0.254857 0.529291 0.811124 O\n0.438876 0.845272 0.995143 O\n0.438069 0.185513 0.186927 O\n0.063073 0.060510 0.811931 O\n0.986394 0.460804 0.824874 O\n0.425126 0.522072 0.263606 O\n0.189490 0.186927 0.185513 O\n0.185513 0.438069 0.189490 O\n0.064487 0.811931 0.060510 O\n0.060510 0.063073 0.064487 O\n0.824874 0.727928 0.986394 O\n0.263606 0.789196 0.425126 O\n0.186927 0.189490 0.438069 O\n0.811931 0.064487 0.063073 O\n0.811124 0.404728 0.254857 O\n0.995143 0.720709 0.438876 O\n0.795864 0.524884 0.413677 O\n0.836323 0.984425 0.454136 O\n0.524884 0.795864 0.265575 O\n0.789196 0.263606 0.522072 O\n0.727928 0.824874 0.460804 O\n0.529291 0.254857 0.404728 O\n0.404728 0.811124 0.529291 O\n0.265575 0.413677 0.524884 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-S",
"density": 2.6075832391721994,
"density_atomic": 0.08762327192060924,
"volume": 661.9246089389437,
"volume_molar": 6.87276408196254,
"formula_full": "Na4 Li8 Mn4 C8 S2 O32",
"formula_reduced": "Na2Li4Mn2C4SO16",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -419.63436361,
"energy_per_atom": -7.235075234655172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.97836361,
"band_gap": 3.8861,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0006641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.671000Z",
"spacegroup": 70
},
{
"id": "mp-759559",
"created_at": "2022-09-04T14:47:39.271030Z",
"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.234066 -0.000080 5.265523\n-0.000697 6.838661 -0.000077\n-9.631116 0.000975 -0.146965\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.749406 0.250009 0.931459 Na\n0.215697 0.986500 0.781926 Na\n0.215694 0.513502 0.781954 Na\n0.784269 0.486612 0.218141 Na\n0.784251 0.013467 0.218165 Na\n0.250591 0.750037 0.068568 Na\n0.000254 0.000139 0.500108 Li\n0.000278 0.499852 0.500094 Li\n0.707099 0.749857 0.680121 Mn\n0.292706 0.250004 0.319782 Mn\n0.726461 0.750003 0.943397 B\n0.273553 0.250029 0.056494 B\n0.679831 0.249944 0.577925 P\n0.320128 0.750040 0.422074 P\n0.276705 0.249963 0.914897 O\n0.949875 0.749932 0.871695 O\n0.500273 0.749966 0.857852 O\n0.780149 0.065613 0.659769 O\n0.780223 0.434202 0.659791 O\n0.186203 0.749958 0.564829 O\n0.386942 0.250028 0.551337 O\n0.612979 0.749973 0.448586 O\n0.813879 0.250033 0.435208 O\n0.219688 0.565730 0.340218 O\n0.219701 0.934386 0.340221 O\n0.499736 0.250062 0.142107 O\n0.050084 0.250068 0.128213 O\n0.723352 0.750090 0.085068 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"B",
"P",
"O"
],
"chemical_system": "B-Li-Mn-Na-O-P",
"density": 2.727492727974949,
"density_atomic": 0.08079110023839803,
"volume": 346.5728269249673,
"volume_molar": 7.453965526190253,
"formula_full": "Na6 Li2 Mn2 B2 P2 O14",
"formula_reduced": "Na3LiMnBPO7",
"formula_anonymous": "ABCDE3F7",
"energy": -191.98560263,
"energy_per_atom": -6.856628665357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.03160263,
"band_gap": 2.4324000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0033922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.527000Z",
"spacegroup": 11
},
{
"id": "mp-1196828",
"created_at": "2022-09-04T14:42:21.229020Z",
"structure_string": "Na4 Li4 Mg4 P4 O16 F4\n1.0\n11.346737 0.000000 0.000000\n0.000000 5.082258 0.000000\n0.000000 0.002510 6.896340\nNa Li Mg P O F\n4 4 4 4 16 4\ndirect\n0.665413 0.753091 0.511399 Na\n0.165413 0.746909 0.488601 Na\n0.334587 0.246909 0.488601 Na\n0.834587 0.253091 0.511399 Na\n0.580184 0.263222 0.740257 Li\n0.080184 0.236778 0.259743 Li\n0.419816 0.736778 0.259743 Li\n0.919816 0.763222 0.740257 Li\n0.328970 0.263463 0.018398 Mg\n0.828970 0.236537 0.981602 Mg\n0.671030 0.736537 0.981602 Mg\n0.171030 0.763463 0.018398 Mg\n0.418189 0.771268 0.754304 P\n0.918189 0.728732 0.245696 P\n0.581811 0.228732 0.245696 P\n0.081811 0.271268 0.754304 P\n0.376194 0.740127 0.542171 O\n0.876194 0.759873 0.457829 O\n0.623806 0.259873 0.457829 O\n0.123806 0.240127 0.542171 O\n0.328305 0.631295 0.890882 O\n0.828305 0.868705 0.109118 O\n0.671695 0.368705 0.109118 O\n0.171695 0.131295 0.890882 O\n0.426124 0.071096 0.805233 O\n0.926124 0.428904 0.194767 O\n0.573876 0.928904 0.194767 O\n0.073876 0.571096 0.805233 O\n0.541123 0.642394 0.782834 O\n0.041123 0.857606 0.217166 O\n0.458877 0.357606 0.217166 O\n0.958877 0.142394 0.782834 O\n0.212791 0.464422 0.199264 F\n0.712791 0.035578 0.800736 F\n0.787209 0.535578 0.800736 F\n0.287209 0.964422 0.199264 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mg",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mg-Na-O-P",
"density": 2.809331627650835,
"density_atomic": 0.09052241654974957,
"volume": 397.69154837150217,
"volume_molar": 6.652651342654264,
"formula_full": "Na4 Li4 Mg4 P4 O16 F4",
"formula_reduced": "NaLiMgPO4F",
"formula_anonymous": "ABCDEF4",
"energy": -234.72459611,
"energy_per_atom": -6.520127669722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.88459611,
"band_gap": 5.1228,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0048553,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.146000Z",
"spacegroup": 14
},
{
"id": "mp-1198378",
"created_at": "2022-09-04T14:43:17.684293Z",
"structure_string": "Na8 Li8 Fe8 P8 O32 F8\n1.0\n6.423274 0.000000 0.000000\n0.000000 11.163425 0.000000\n0.000000 0.000000 11.562395\nNa Li Fe P O F\n8 8 8 8 32 8\ndirect\n0.005373 0.222732 0.657134 Na\n0.494627 0.722732 0.842866 Na\n0.505373 0.777268 0.342866 Na\n0.994627 0.277268 0.157134 Na\n0.994627 0.777268 0.342866 Na\n0.505373 0.277268 0.157134 Na\n0.494627 0.222732 0.657134 Na\n0.005373 0.722732 0.842866 Na\n0.250000 0.269501 0.413682 Li\n0.250000 0.769501 0.086318 Li\n0.750000 0.730499 0.586318 Li\n0.750000 0.230499 0.913682 Li\n0.250000 0.444260 0.769396 Li\n0.250000 0.944260 0.730604 Li\n0.750000 0.555740 0.230604 Li\n0.750000 0.055740 0.269396 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.250000 0.041925 0.258805 P\n0.250000 0.541925 0.241195 P\n0.750000 0.958075 0.741195 P\n0.750000 0.458075 0.758805 P\n0.250000 0.246106 0.923083 P\n0.250000 0.746106 0.576917 P\n0.750000 0.753894 0.076917 P\n0.750000 0.253894 0.423083 P\n0.050512 0.180661 0.966189 O\n0.449488 0.680661 0.533811 O\n0.550512 0.819339 0.033811 O\n0.949488 0.319339 0.466189 O\n0.949488 0.819339 0.033811 O\n0.550512 0.319339 0.466189 O\n0.449488 0.180661 0.966189 O\n0.050512 0.680661 0.533811 O\n0.250000 0.263552 0.791895 O\n0.250000 0.763552 0.708105 O\n0.750000 0.736448 0.208105 O\n0.750000 0.236448 0.291895 O\n0.250000 0.180272 0.262143 O\n0.250000 0.680272 0.237857 O\n0.750000 0.819728 0.737857 O\n0.750000 0.319728 0.762143 O\n0.250000 0.373215 0.982709 O\n0.250000 0.873215 0.517291 O\n0.750000 0.626785 0.017291 O\n0.750000 0.126785 0.482709 O\n0.250000 0.493232 0.367815 O\n0.250000 0.993232 0.132185 O\n0.750000 0.506768 0.632185 O\n0.750000 0.006768 0.867815 O\n0.549315 0.006880 0.679097 O\n0.950685 0.506880 0.820903 O\n0.049315 0.993120 0.320903 O\n0.450685 0.493120 0.179097 O\n0.450685 0.993120 0.320903 O\n0.049315 0.493120 0.179097 O\n0.950685 0.006880 0.679097 O\n0.549315 0.506880 0.820903 O\n0.250000 0.130400 0.530427 F\n0.250000 0.630400 0.969573 F\n0.750000 0.869600 0.469573 F\n0.750000 0.369600 0.030427 F\n0.250000 0.437551 0.607057 F\n0.250000 0.937551 0.892943 F\n0.750000 0.562449 0.392943 F\n0.750000 0.062449 0.107057 F\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-Na-O-P",
"density": 3.2004751120921897,
"density_atomic": 0.08684219405784872,
"volume": 829.0900613593226,
"volume_molar": 6.934579239198441,
"formula_full": "Na8 Li8 Fe8 P8 O32 F8",
"formula_reduced": "NaLiFePO4F",
"formula_anonymous": "ABCDEF4",
"energy": -484.65292779999993,
"energy_per_atom": -6.731290663888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.9249278,
"band_gap": 4.3042,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.378000Z",
"spacegroup": 62
},
{
"id": "mp-768938",
"created_at": "2022-09-04T14:42:15.619794Z",
"structure_string": "Na5 Li1 Fe2 P2 C2 O14\n1.0\n0.062097 5.218053 0.006979\n0.032907 0.008631 6.637672\n8.957899 0.064305 0.045230\nNa Li Fe P C O\n5 1 2 2 2 14\ndirect\n0.762713 0.237196 0.082960 Na\n0.250792 0.499591 0.260729 Na\n0.749016 0.502898 0.737585 Na\n0.748356 0.996611 0.737328 Na\n0.235404 0.757738 0.918867 Na\n0.228712 0.023854 0.285274 Li\n0.218321 0.248899 0.645343 Fe\n0.783608 0.754819 0.349724 Fe\n0.708899 0.246599 0.411789 P\n0.300476 0.754918 0.580361 P\n0.720361 0.751402 0.058627 C\n0.272258 0.241072 0.946624 C\n0.282449 0.229234 0.091020 O\n0.946176 0.744637 0.118360 O\n0.518062 0.763901 0.145685 O\n0.821895 0.069062 0.317997 O\n0.769691 0.441009 0.319085 O\n0.175963 0.768084 0.425129 O\n0.410915 0.223557 0.428960 O\n0.598021 0.752476 0.561010 O\n0.830132 0.252410 0.567750 O\n0.215808 0.562077 0.669581 O\n0.220377 0.936623 0.681041 O\n0.481335 0.248212 0.864577 O\n0.051780 0.246268 0.879774 O\n0.698478 0.746849 0.914820 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.9093712549637942,
"density_atomic": 0.08380917935404177,
"volume": 310.22854776045637,
"volume_molar": 7.185538393784044,
"formula_full": "Na5 Li1 Fe2 P2 C2 O14",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -183.48910544,
"energy_per_atom": -7.057273286153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.35910544,
"band_gap": 3.5416,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.351000Z",
"spacegroup": 1
},
{
"id": "mp-772544",
"created_at": "2022-09-04T14:42:51.703063Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.615331 0.000000 0.000000\n0.000000 8.910148 0.000000\n0.000000 0.289890 10.297041\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.501171 0.083354 0.880160 Na\n0.498829 0.083354 0.380160 Na\n0.249404 0.261725 0.626528 Na\n0.750596 0.261725 0.126528 Na\n0.752183 0.739014 0.874127 Na\n0.249355 0.737958 0.874677 Na\n0.750645 0.737958 0.374677 Na\n0.247817 0.739014 0.374127 Na\n0.740542 0.273339 0.622593 Li\n0.259458 0.273339 0.122593 Li\n0.992100 0.915755 0.625540 Li\n0.007900 0.915755 0.125540 Li\n0.002219 0.348947 0.891801 Fe\n0.997781 0.348947 0.391801 Fe\n0.498936 0.648373 0.609503 Fe\n0.501064 0.648373 0.109503 Fe\n0.505279 0.411263 0.852951 P\n0.494721 0.411263 0.352951 P\n0.994072 0.587096 0.649994 P\n0.005928 0.587096 0.149994 P\n0.998102 0.053257 0.860892 C\n0.001898 0.053257 0.360892 C\n0.508440 0.946788 0.634380 C\n0.491560 0.946788 0.134380 C\n0.526790 0.090989 0.639760 O\n0.473210 0.090989 0.139760 O\n0.999983 0.094477 0.981150 O\n0.000017 0.094477 0.481150 O\n0.994239 0.154410 0.766252 O\n0.005761 0.154410 0.266252 O\n0.315823 0.315764 0.893162 O\n0.691792 0.316536 0.897975 O\n0.308208 0.316536 0.397975 O\n0.684177 0.315764 0.393162 O\n0.514070 0.430750 0.701500 O\n0.978833 0.433646 0.584393 O\n0.485930 0.430750 0.201500 O\n0.021167 0.433646 0.084393 O\n0.501053 0.565339 0.916543 O\n0.998615 0.561842 0.800060 O\n0.498947 0.565339 0.416543 O\n0.001385 0.561842 0.300060 O\n0.812099 0.692528 0.613019 O\n0.184975 0.679652 0.607410 O\n0.815025 0.679652 0.107410 O\n0.187901 0.692528 0.113019 O\n0.497941 0.863350 0.740644 O\n0.502059 0.863350 0.240644 O\n0.499195 0.880982 0.523231 O\n0.500805 0.880982 0.023231 O\n0.000597 0.912864 0.831755 O\n0.999403 0.912864 0.331755 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8863281382113213,
"density_atomic": 0.08567505752146695,
"volume": 606.9444422254488,
"volume_molar": 7.029047816502578,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.20369166,
"energy_per_atom": -7.080840224230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.94369166,
"band_gap": 3.6297,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.074000Z",
"spacegroup": 7
},
{
"id": "mp-772717",
"created_at": "2022-09-04T14:42:53.045590Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.591002 0.000000 0.000000\n-0.105878 8.628307 0.000000\n-0.003275 -0.428389 10.130730\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.256083 0.083619 0.620956 Na\n0.999722 0.255761 0.373188 Na\n0.999793 0.258213 0.875401 Na\n0.502850 0.743599 0.626704 Na\n0.263876 0.078679 0.124929 Li\n0.480829 0.274028 0.378249 Li\n0.481096 0.274961 0.881646 Li\n0.511376 0.733093 0.121121 Li\n0.983519 0.731758 0.119612 Li\n0.981921 0.726578 0.621090 Li\n0.743556 0.912799 0.371923 Li\n0.749276 0.910077 0.878748 Li\n0.746342 0.345238 0.109215 Fe\n0.743440 0.351042 0.607334 Fe\n0.246050 0.651897 0.388488 Fe\n0.250712 0.655773 0.895767 Fe\n0.254798 0.409803 0.147964 P\n0.246648 0.417372 0.647481 P\n0.745108 0.592054 0.349779 P\n0.750223 0.591928 0.857127 P\n0.747039 0.038757 0.137259 C\n0.756137 0.045491 0.639489 C\n0.258125 0.948582 0.352690 C\n0.258376 0.955605 0.867798 C\n0.276546 0.097052 0.337804 O\n0.277124 0.102795 0.850786 O\n0.752743 0.086090 0.016788 O\n0.751182 0.086941 0.517113 O\n0.739638 0.141012 0.235841 O\n0.732770 0.150766 0.734687 O\n0.059639 0.313520 0.111470 O\n0.432508 0.308514 0.092206 O\n0.056115 0.313950 0.613196 O\n0.430334 0.325443 0.587534 O\n0.273379 0.427337 0.301550 O\n0.731686 0.429226 0.408089 O\n0.271871 0.433450 0.800353 O\n0.729626 0.428462 0.913212 O\n0.254672 0.574167 0.091901 O\n0.754919 0.573686 0.195755 O\n0.228829 0.579310 0.589963 O\n0.768314 0.574366 0.703636 O\n0.561028 0.695819 0.389922 O\n0.932384 0.687169 0.403230 O\n0.566388 0.697978 0.895010 O\n0.936813 0.684868 0.914460 O\n0.242299 0.854648 0.249146 O\n0.244075 0.857942 0.765899 O\n0.254459 0.891462 0.469414 O\n0.253139 0.902671 0.986224 O\n0.747949 0.892184 0.161653 O\n0.782673 0.902462 0.669202 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.855696944250436,
"density_atomic": 0.09025797179815667,
"volume": 576.1263959740561,
"volume_molar": 6.6721427925139665,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.67680911,
"energy_per_atom": -7.147630944423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.41680911,
"band_gap": 3.8388,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.653000Z",
"spacegroup": 1
},
{
"id": "mp-772718",
"created_at": "2022-09-04T14:40:22.343605Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.640510 0.000000 0.000000\n-0.032667 8.652215 0.000000\n-0.011214 -0.310647 10.052765\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.258913 0.085619 0.121144 Na\n0.250757 0.084574 0.622687 Na\n0.996367 0.253678 0.377001 Na\n0.501673 0.746070 0.623759 Na\n0.475712 0.276789 0.392093 Li\n0.020193 0.273790 0.888406 Li\n0.479462 0.275779 0.888823 Li\n0.516968 0.729539 0.112874 Li\n0.982841 0.727731 0.112508 Li\n0.979373 0.727242 0.610998 Li\n0.742934 0.905734 0.371269 Li\n0.761409 0.905366 0.876110 Li\n0.749658 0.351125 0.111027 Fe\n0.743489 0.355719 0.615097 Fe\n0.245555 0.647894 0.384435 Fe\n0.249657 0.650501 0.888262 Fe\n0.255910 0.417264 0.143779 P\n0.241106 0.414414 0.648579 P\n0.743990 0.592104 0.350419 P\n0.755483 0.589200 0.855587 P\n0.749479 0.039867 0.132171 C\n0.758064 0.044939 0.637297 C\n0.258287 0.946967 0.363591 C\n0.249091 0.951749 0.866998 C\n0.279733 0.095678 0.356938 O\n0.246084 0.101803 0.861530 O\n0.752166 0.079687 0.008851 O\n0.753106 0.077788 0.511897 O\n0.747845 0.148960 0.225695 O\n0.737061 0.155648 0.727480 O\n0.066771 0.323043 0.098952 O\n0.436980 0.323747 0.086323 O\n0.057286 0.313888 0.607762 O\n0.428323 0.326460 0.593421 O\n0.269245 0.425829 0.299798 O\n0.728864 0.428030 0.408546 O\n0.253621 0.426687 0.805492 O\n0.752390 0.421240 0.907658 O\n0.253392 0.585063 0.094679 O\n0.755423 0.574984 0.194660 O\n0.227762 0.579533 0.594556 O\n0.768960 0.576749 0.700267 O\n0.561929 0.695812 0.389285 O\n0.929382 0.684469 0.404429 O\n0.568122 0.685505 0.898742 O\n0.934712 0.686222 0.911915 O\n0.241257 0.859416 0.257277 O\n0.248339 0.864326 0.759394 O\n0.252107 0.881487 0.478646 O\n0.252836 0.883646 0.980094 O\n0.747796 0.896420 0.165543 O\n0.782138 0.904226 0.675255 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.848496053949057,
"density_atomic": 0.09003037840626962,
"volume": 577.5828217154175,
"volume_molar": 6.68900971716967,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.53449463,
"energy_per_atom": -7.1448941275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.27449463,
"band_gap": 3.8463,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.186000Z",
"spacegroup": 1
},
{
"id": "mp-773033",
"created_at": "2022-09-04T14:46:26.285087Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.735507 0.000000 0.000000\n-0.057792 8.815901 0.000000\n-0.066171 -0.316372 10.216907\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.254937 0.082839 0.121803 Na\n0.998634 0.259788 0.374222 Na\n0.002127 0.261510 0.873995 Na\n0.501325 0.261738 0.874671 Na\n0.502846 0.740918 0.125607 Na\n0.995774 0.740023 0.125744 Na\n0.501716 0.737652 0.623266 Na\n0.999519 0.737535 0.622681 Na\n0.254612 0.087196 0.622306 Li\n0.480090 0.273223 0.382659 Li\n0.742062 0.908522 0.377670 Li\n0.750116 0.910483 0.872557 Li\n0.747079 0.353515 0.111829 Fe\n0.747445 0.347128 0.605674 Fe\n0.249369 0.647676 0.385692 Fe\n0.251240 0.649721 0.890142 Fe\n0.252467 0.409529 0.149191 P\n0.250199 0.406267 0.643004 P\n0.743696 0.592437 0.351602 P\n0.751663 0.591914 0.852061 P\n0.748595 0.052957 0.138189 C\n0.749616 0.050034 0.636978 C\n0.258849 0.954487 0.372776 C\n0.250562 0.942722 0.858555 C\n0.275240 0.097707 0.351943 O\n0.248813 0.086883 0.841805 O\n0.749899 0.090124 0.015807 O\n0.750466 0.091195 0.515616 O\n0.744396 0.158467 0.230285 O\n0.746380 0.153638 0.731122 O\n0.064659 0.314013 0.110505 O\n0.434408 0.315880 0.102614 O\n0.062541 0.308166 0.606318 O\n0.429827 0.305393 0.598757 O\n0.263805 0.429603 0.302414 O\n0.729463 0.433952 0.413885 O\n0.256246 0.434584 0.794509 O\n0.754565 0.438537 0.920816 O\n0.248138 0.568304 0.088697 O\n0.744466 0.567787 0.199781 O\n0.251091 0.561165 0.576164 O\n0.750996 0.561435 0.701205 O\n0.567259 0.697748 0.391252 O\n0.932623 0.684713 0.394572 O\n0.567648 0.690615 0.891107 O\n0.935852 0.693316 0.891103 O\n0.248727 0.856262 0.273541 O\n0.251447 0.849148 0.758001 O\n0.251166 0.904320 0.490763 O\n0.251939 0.886374 0.975706 O\n0.751755 0.912048 0.171478 O\n0.751642 0.908808 0.667362 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8876077957768076,
"density_atomic": 0.08571304167651828,
"volume": 606.6754718173278,
"volume_molar": 7.025932859468002,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.2583621,
"energy_per_atom": -7.081891578846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.9983621,
"band_gap": 0.0024999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.997913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.255000Z",
"spacegroup": 1
},
{
"id": "mp-1667139",
"created_at": "2022-09-04T14:46:26.234771Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n0.157123 0.006447 5.061423\n8.819373 6.936900 0.307862\n-8.478069 6.476401 -0.289618\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.258400 0.377708 0.121637 Na\n0.258362 0.878630 0.622723 Na\n0.740035 0.620520 0.877239 Na\n0.739500 0.122331 0.377961 Na\n0.762507 0.152553 0.056793 Li\n0.767377 0.647816 0.557173 Li\n0.238916 0.852184 0.944516 Li\n0.236031 0.348181 0.444015 Li\n0.239655 0.163658 0.876651 Li\n0.244118 0.661082 0.375582 Li\n0.755827 0.838369 0.123394 Li\n0.746847 0.343374 0.627407 Li\n0.783287 0.055837 0.710412 Fe\n0.213441 0.447248 0.788712 Fe\n0.784519 0.554656 0.209970 Fe\n0.213163 0.944787 0.290220 Fe\n0.716317 0.329408 0.917447 P\n0.719823 0.829729 0.417104 P\n0.280424 0.668643 0.081538 P\n0.279405 0.172020 0.584189 P\n0.710737 0.404189 0.363305 C\n0.711371 0.903325 0.862280 C\n0.299903 0.595306 0.635716 C\n0.287541 0.095024 0.137356 C\n0.367562 0.163273 0.066456 O\n0.370142 0.665417 0.564344 O\n0.632009 0.835129 0.933681 O\n0.631104 0.335793 0.434290 O\n0.959033 0.414217 0.345327 O\n0.959313 0.913169 0.843816 O\n0.053244 0.583037 0.656300 O\n0.039257 0.085127 0.155482 O\n0.535388 0.466448 0.307930 O\n0.535422 0.965402 0.807117 O\n0.481736 0.534338 0.688533 O\n0.462580 0.032381 0.192684 O\n0.835192 0.193892 0.890269 O\n0.838718 0.694616 0.390386 O\n0.159972 0.803236 0.106934 O\n0.163344 0.308316 0.613532 O\n0.789397 0.386627 0.061891 O\n0.792367 0.889215 0.560524 O\n0.211427 0.607589 0.937383 O\n0.204561 0.115708 0.440025 O\n0.408733 0.327510 0.895591 O\n0.412549 0.827553 0.393930 O\n0.587154 0.672056 0.104369 O\n0.586649 0.173837 0.605714 O\n0.168562 0.598139 0.173941 O\n0.168070 0.100069 0.675365 O\n0.827275 0.400775 0.826271 O\n0.831732 0.900553 0.324574 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8069199234142745,
"density_atomic": 0.08871631137095615,
"volume": 586.1379851848045,
"volume_molar": 6.788087406857091,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -372.34681949,
"energy_per_atom": -7.160515759423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.08681949,
"band_gap": 3.983200000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.809000Z",
"spacegroup": 1
},
{
"id": "mp-772306",
"created_at": "2022-09-04T14:45:19.634577Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.602551 0.000000 0.000000\n-0.088220 8.987990 0.000000\n-0.035210 -0.176263 10.382001\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.246092 0.917561 0.629464 Na\n0.248608 0.916845 0.130985 Na\n0.498656 0.739971 0.374278 Na\n0.001065 0.739492 0.874662 Na\n0.499281 0.738937 0.874243 Na\n0.501344 0.260029 0.625722 Na\n0.500719 0.261063 0.125757 Na\n0.998935 0.260508 0.125338 Na\n0.753908 0.082439 0.370536 Na\n0.751392 0.083155 0.869015 Na\n0.004032 0.731710 0.372588 Li\n0.995969 0.268290 0.627412 Li\n0.750090 0.644412 0.641178 Fe\n0.751938 0.644938 0.143772 Fe\n0.249910 0.355588 0.358822 Fe\n0.248062 0.355062 0.856228 Fe\n0.243323 0.585257 0.598279 P\n0.249881 0.586448 0.101406 P\n0.756677 0.414743 0.401721 P\n0.750119 0.413552 0.898594 P\n0.757124 0.942659 0.615441 C\n0.750711 0.939689 0.116573 C\n0.242876 0.057341 0.384559 C\n0.249289 0.060311 0.883427 C\n0.234849 0.912772 0.391440 O\n0.251586 0.916636 0.891269 O\n0.750181 0.879019 0.727025 O\n0.751882 0.876920 0.228867 O\n0.755126 0.859714 0.511379 O\n0.751840 0.856732 0.012871 O\n0.061385 0.682051 0.643564 O\n0.436858 0.675507 0.640640 O\n0.064323 0.681437 0.145268 O\n0.440080 0.681146 0.142021 O\n0.238479 0.571693 0.448155 O\n0.763917 0.571704 0.342258 O\n0.247213 0.567044 0.951917 O\n0.749966 0.567264 0.835417 O\n0.236083 0.428296 0.657742 O\n0.761521 0.428307 0.551845 O\n0.250034 0.432736 0.164583 O\n0.752787 0.432956 0.048083 O\n0.563142 0.324493 0.359360 O\n0.938615 0.317949 0.356436 O\n0.559920 0.318854 0.857979 O\n0.935677 0.318563 0.854732 O\n0.244874 0.140286 0.488621 O\n0.248160 0.143268 0.987129 O\n0.249819 0.120981 0.272975 O\n0.248118 0.123080 0.771133 O\n0.765151 0.087228 0.608560 O\n0.748414 0.083364 0.108731 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.9299181472182205,
"density_atomic": 0.08440106606330287,
"volume": 616.1059619910336,
"volume_molar": 7.135147742663874,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.80485366,
"energy_per_atom": -7.053939493461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.54485366,
"band_gap": 3.6191,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.654000Z",
"spacegroup": 2
},
{
"id": "mp-1101665",
"created_at": "2022-09-04T14:39:48.415132Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.503554 0.000000 0.000000\n0.093733 8.564105 0.000000\n0.049649 0.816817 10.210742\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.749135 0.913251 0.121503 Na\n0.495472 0.259132 0.626231 Na\n0.778578 0.916428 0.621593 Li\n0.974367 0.718345 0.379699 Li\n0.529856 0.714703 0.381041 Li\n0.974073 0.718841 0.872931 Li\n0.514328 0.725863 0.868028 Li\n0.471819 0.282211 0.125988 Li\n0.028436 0.284039 0.123837 Li\n0.021832 0.276582 0.628395 Li\n0.238937 0.092085 0.382545 Li\n0.233525 0.103744 0.891030 Li\n0.245502 0.666826 0.104458 Fe\n0.248178 0.665739 0.604875 Fe\n0.760798 0.333850 0.390326 Fe\n0.751714 0.338254 0.891637 Fe\n0.746691 0.579496 0.136823 P\n0.754912 0.589865 0.636698 P\n0.251784 0.413193 0.355227 P\n0.245761 0.417058 0.858205 P\n0.245936 0.967231 0.150840 C\n0.242227 0.961039 0.657853 C\n0.751608 0.030428 0.361705 C\n0.757883 0.041004 0.842790 C\n0.746292 0.881909 0.345275 O\n0.752354 0.892551 0.823441 O\n0.242617 0.931889 0.029919 O\n0.244824 0.935140 0.534739 O\n0.240182 0.854054 0.244200 O\n0.255610 0.841532 0.745599 O\n0.933178 0.674530 0.079187 O\n0.557975 0.678944 0.085536 O\n0.933716 0.701424 0.589822 O\n0.559524 0.677952 0.582553 O\n0.752860 0.569016 0.289960 O\n0.244296 0.576895 0.408605 O\n0.748279 0.571331 0.789934 O\n0.251426 0.580780 0.909824 O\n0.742578 0.411114 0.091831 O\n0.240728 0.432784 0.202277 O\n0.777834 0.427858 0.582821 O\n0.227347 0.434875 0.706335 O\n0.447582 0.317356 0.396923 O\n0.074278 0.305362 0.410710 O\n0.437188 0.314190 0.900745 O\n0.064888 0.315994 0.918792 O\n0.763326 0.133712 0.260786 O\n0.770535 0.145739 0.743416 O\n0.746581 0.080130 0.478341 O\n0.750584 0.089622 0.958882 O\n0.254866 0.112431 0.179976 O\n0.225199 0.101681 0.695315 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.7992231668244463,
"density_atomic": 0.0914351763659562,
"volume": 568.7089156133679,
"volume_molar": 6.586240656328198,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.56522781,
"energy_per_atom": -7.183946688653847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.30522781,
"band_gap": 3.1758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.999919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.473000Z",
"spacegroup": 1
}
]
}