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=-formula_anonymous&page=15",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=13",
"results": [
{
"id": "mp-1178159",
"created_at": "2022-09-04T14:48:00.633754Z",
"structure_string": "K2 Cr2 P2 C2 O14\n1.0\n10.424134 0.004888 -0.125316\n0.003005 6.258439 -0.001274\n0.175755 -0.001011 5.258706\nK Cr P C O\n2 2 2 2 14\ndirect\n0.210302 0.382456 0.235188 K\n0.789692 0.881950 0.764532 K\n0.358098 0.771726 0.780366 Cr\n0.641899 0.270656 0.219771 Cr\n0.442612 0.267369 0.719523 P\n0.557336 0.766824 0.280658 P\n0.132436 0.753223 0.707196 C\n0.867635 0.252885 0.292632 C\n0.982502 0.236941 0.335779 O\n0.185266 0.762505 0.935315 O\n0.226899 0.759595 0.527324 O\n0.351386 0.074232 0.774801 O\n0.353229 0.460936 0.778006 O\n0.440876 0.762902 0.107208 O\n0.482327 0.269153 0.435793 O\n0.517676 0.769334 0.564428 O\n0.559019 0.262545 0.893066 O\n0.646978 0.959879 0.222132 O\n0.648290 0.573146 0.225480 O\n0.773309 0.259111 0.472727 O\n0.814564 0.261633 0.064620 O\n0.017670 0.736696 0.663455 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-K-O-P",
"density": 2.3811499588279674,
"density_atomic": 0.06410079819780168,
"volume": 343.2094547732868,
"volume_molar": 9.394798394579942,
"formula_full": "K2 Cr2 P2 C2 O14",
"formula_reduced": "KCrPCO7",
"formula_anonymous": "ABCDE7",
"energy": -169.6196946,
"energy_per_atom": -7.709986118181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.0036946,
"band_gap": 0.8471,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9993644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.429000Z",
"spacegroup": 4
},
{
"id": "mp-1205217",
"created_at": "2022-09-04T14:46:53.765834Z",
"structure_string": "In4 Mo4 H4 Se4 O28\n1.0\n2.855676 10.408794 0.000000\n-2.855676 10.408794 0.000000\n0.000000 9.498936 10.454176\nIn Mo H Se O\n4 4 4 4 28\ndirect\n0.882761 0.579945 0.405718 In\n0.420055 0.117239 0.094282 In\n0.117239 0.420055 0.594282 In\n0.579945 0.882761 0.905718 In\n0.462863 0.745078 0.700887 Mo\n0.254922 0.537137 0.799113 Mo\n0.537138 0.254922 0.299113 Mo\n0.745078 0.462863 0.200887 Mo\n0.749589 0.202300 0.823969 H\n0.797700 0.250411 0.676031 H\n0.250411 0.797700 0.176031 H\n0.202300 0.749589 0.323969 H\n0.271727 0.969345 0.430328 Se\n0.030655 0.728273 0.069672 Se\n0.728273 0.030655 0.569672 Se\n0.969345 0.271727 0.930328 Se\n0.502922 0.771166 0.502817 O\n0.228834 0.497078 0.997183 O\n0.497078 0.228834 0.497183 O\n0.771166 0.502922 0.002817 O\n0.788150 0.585845 0.598999 O\n0.414155 0.211850 0.901001 O\n0.211850 0.414155 0.401001 O\n0.585845 0.788150 0.098999 O\n0.017447 0.229047 0.491792 O\n0.770953 0.982553 0.008208 O\n0.982553 0.770953 0.508208 O\n0.229047 0.017447 0.991792 O\n0.219773 0.780227 0.750000 O\n0.780227 0.219773 0.250000 O\n0.671547 0.328453 0.750000 O\n0.328453 0.671547 0.250000 O\n0.501443 0.634666 0.848620 O\n0.365334 0.498557 0.651380 O\n0.498557 0.365334 0.151380 O\n0.634666 0.501443 0.348620 O\n0.387149 0.058292 0.281059 O\n0.941708 0.612851 0.218941 O\n0.612851 0.941708 0.718941 O\n0.058292 0.387149 0.781059 O\n0.267757 0.062873 0.661262 O\n0.937127 0.732243 0.838738 O\n0.732243 0.937127 0.338738 O\n0.062873 0.267757 0.161262 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"In",
"Mo",
"H",
"Se",
"O"
],
"chemical_system": "H-In-Mo-O-Se",
"density": 4.304126384599154,
"density_atomic": 0.07079841391335806,
"volume": 621.4828492322791,
"volume_molar": 8.506039086369643,
"formula_full": "In4 Mo4 H4 Se4 O28",
"formula_reduced": "InMoHSeO7",
"formula_anonymous": "ABCDE7",
"energy": -294.2254505,
"energy_per_atom": -6.686942056818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.1814505,
"band_gap": 3.1396,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.788000Z",
"spacegroup": 15
},
{
"id": "mp-768693",
"created_at": "2022-09-04T14:47:18.960072Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.236605 0.000000 0.000000\n0.000000 9.412832 0.000000\n0.000000 4.833573 8.954425\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.032963 0.261939 0.743982 Li\n0.467037 0.261939 0.243982 Li\n0.532963 0.738061 0.756018 Li\n0.967037 0.738061 0.256018 Li\n0.746062 0.327495 0.938349 Mn\n0.753938 0.327495 0.438349 Mn\n0.246062 0.672505 0.561651 Mn\n0.253938 0.672505 0.061651 Mn\n0.254198 0.425178 0.926172 P\n0.245802 0.425178 0.426172 P\n0.754198 0.574822 0.573828 P\n0.745802 0.574822 0.073828 P\n0.746391 0.047221 0.621767 C\n0.753609 0.047221 0.121767 C\n0.246391 0.952779 0.878233 C\n0.253609 0.952779 0.378233 C\n0.761208 0.101841 0.976081 O\n0.738792 0.101841 0.476081 O\n0.236517 0.095651 0.782107 O\n0.763968 0.170393 0.651179 O\n0.263483 0.095651 0.282107 O\n0.736032 0.170393 0.151179 O\n0.056872 0.323900 0.930925 O\n0.442543 0.311687 0.941636 O\n0.057457 0.311687 0.441636 O\n0.443128 0.323900 0.430925 O\n0.767306 0.414128 0.720770 O\n0.238209 0.465055 0.558398 O\n0.732694 0.414128 0.220770 O\n0.261791 0.465055 0.058398 O\n0.738209 0.534945 0.941602 O\n0.267306 0.585872 0.779230 O\n0.761791 0.534945 0.441602 O\n0.232694 0.585872 0.279230 O\n0.942543 0.688313 0.558364 O\n0.556872 0.676100 0.569075 O\n0.557457 0.688313 0.058364 O\n0.943128 0.676100 0.069075 O\n0.263968 0.829607 0.848821 O\n0.736517 0.904349 0.717893 O\n0.236032 0.829607 0.348821 O\n0.763483 0.904349 0.217893 O\n0.261208 0.898159 0.523919 O\n0.238792 0.898159 0.023919 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7401914385610233,
"density_atomic": 0.0837040414127601,
"volume": 525.6615959918574,
"volume_molar": 7.19456391633913,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.27572173000004,
"energy_per_atom": -7.6653573120454555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.36772173,
"band_gap": 0.7426,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0020184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.727000Z",
"spacegroup": 14
},
{
"id": "mp-768661",
"created_at": "2022-09-04T14:47:16.425248Z",
"structure_string": "Na2 Fe2 C2 S2 O14\n1.0\n6.592414 0.000000 0.000000\n0.000000 5.303850 0.000000\n0.000000 0.302241 9.121181\nNa Fe C S O\n2 2 2 2 14\ndirect\n0.511047 0.765977 0.784237 Na\n0.011047 0.234023 0.215763 Na\n0.230843 0.220849 0.659281 Fe\n0.730843 0.779151 0.340719 Fe\n0.260552 0.275190 0.922131 C\n0.760552 0.724810 0.077869 C\n0.744197 0.274307 0.567584 S\n0.244197 0.725693 0.432416 S\n0.754535 0.691855 0.944564 O\n0.258322 0.052343 0.858963 O\n0.264968 0.462035 0.819201 O\n0.924181 0.217768 0.660257 O\n0.562790 0.193916 0.652519 O\n0.258090 0.861878 0.572623 O\n0.732624 0.552610 0.531760 O\n0.232624 0.447390 0.468240 O\n0.758090 0.138122 0.427377 O\n0.062790 0.806084 0.347481 O\n0.424181 0.782232 0.339743 O\n0.764968 0.537965 0.180799 O\n0.758322 0.947657 0.141037 O\n0.254535 0.308145 0.055436 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Fe",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Na-O-S",
"density": 2.446171605211914,
"density_atomic": 0.06898201890455433,
"volume": 318.9236898160358,
"volume_molar": 8.730015235321574,
"formula_full": "Na2 Fe2 C2 S2 O14",
"formula_reduced": "NaFeCSO7",
"formula_anonymous": "ABCDE7",
"energy": -156.69183351,
"energy_per_atom": -7.122356068636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.56183351,
"band_gap": 1.3477,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0022658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.571000Z",
"spacegroup": 4
},
{
"id": "mp-768562",
"created_at": "2022-09-04T14:46:29.129287Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n5.166476 0.000000 0.000000\n0.760061 10.563856 0.000000\n0.765689 2.752844 10.264857\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.773224 0.932300 0.179128 Li\n0.772240 0.431533 0.675495 Li\n0.230542 0.070473 0.817912 Li\n0.752818 0.586072 0.133658 Li\n0.197945 0.710030 0.953077 Fe\n0.799381 0.790675 0.541253 Fe\n0.195300 0.210302 0.457869 Fe\n0.802360 0.294011 0.043304 Fe\n0.270856 0.913110 0.660893 P\n0.725075 0.583450 0.837818 P\n0.265169 0.416146 0.163122 P\n0.725153 0.088167 0.337577 P\n0.713225 0.651885 0.393388 C\n0.706964 0.145505 0.897365 C\n0.296572 0.845894 0.107362 C\n0.295871 0.355049 0.600584 C\n0.207242 0.873364 0.811158 O\n0.861027 0.656925 0.921067 O\n0.565038 0.884685 0.633923 O\n0.429810 0.608363 0.865425 O\n0.120916 0.839245 0.586292 O\n0.791744 0.938531 0.370814 O\n0.800043 0.623430 0.690527 O\n0.799171 0.433709 0.874779 O\n0.540936 0.209114 0.960056 O\n0.532325 0.704229 0.458460 O\n0.382630 0.915610 0.172365 O\n0.379151 0.421945 0.669419 O\n0.945539 0.672053 0.421227 O\n0.949405 0.158308 0.911360 O\n0.053895 0.838963 0.086637 O\n0.054287 0.337572 0.587885 O\n0.619457 0.077952 0.829916 O\n0.666436 0.590439 0.312667 O\n0.461870 0.775362 0.049537 O\n0.463724 0.293484 0.536867 O\n0.159161 0.561589 0.121916 O\n0.200411 0.370472 0.310392 O\n0.207508 0.063449 0.626081 O\n0.871593 0.161278 0.415107 O\n0.565760 0.408334 0.129125 O\n0.430970 0.114133 0.366514 O\n0.134359 0.333856 0.086966 O\n0.788411 0.130920 0.187611 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5818433758516397,
"density_atomic": 0.0785385509281866,
"volume": 560.2344260238815,
"volume_molar": 7.66775130025823,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.58516127,
"energy_per_atom": -7.490571847045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.32516127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.000435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.537000Z",
"spacegroup": 1
},
{
"id": "mp-755603",
"created_at": "2022-09-04T14:48:29.439191Z",
"structure_string": "K2 P2 W2 C2 O14\n1.0\n6.539530 0.000000 0.000000\n0.000000 5.341601 0.000000\n0.000000 0.431788 10.570475\nK P W C O\n2 2 2 2 14\ndirect\n0.606949 0.759855 0.790979 K\n0.106949 0.240145 0.209021 K\n0.725215 0.268145 0.564080 P\n0.225215 0.731855 0.435920 P\n0.223249 0.226541 0.651357 W\n0.723249 0.773459 0.348643 W\n0.262672 0.288685 0.887021 C\n0.762672 0.711315 0.112979 C\n0.790277 0.666645 0.001126 O\n0.245632 0.065120 0.837684 O\n0.250163 0.474103 0.791843 O\n0.911909 0.215125 0.652752 O\n0.538820 0.205329 0.651161 O\n0.229874 0.907061 0.547517 O\n0.717389 0.545464 0.519861 O\n0.217389 0.454536 0.480139 O\n0.729874 0.092939 0.452483 O\n0.038820 0.794671 0.348839 O\n0.411909 0.784875 0.347248 O\n0.750163 0.525897 0.208157 O\n0.745632 0.934880 0.162316 O\n0.290277 0.333355 0.998874 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"P",
"W",
"C",
"O"
],
"chemical_system": "C-K-O-P-W",
"density": 3.399106970882299,
"density_atomic": 0.05958133040426532,
"volume": 369.2431815591862,
"volume_molar": 10.107429154634799,
"formula_full": "K2 P2 W2 C2 O14",
"formula_reduced": "KPWCO7",
"formula_anonymous": "ABCDE7",
"energy": -176.4220837,
"energy_per_atom": -8.019185622727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.9280837,
"band_gap": 2.8067,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.129000Z",
"spacegroup": 4
},
{
"id": "mp-770369",
"created_at": "2022-09-04T14:41:11.182336Z",
"structure_string": "Li2 Ni2 C2 S2 O14\n1.0\n6.479164 0.000000 0.000000\n0.000000 5.011235 0.000000\n0.000000 0.574944 8.593053\nLi Ni C S O\n2 2 2 2 14\ndirect\n0.496276 0.779628 0.777706 Li\n0.996276 0.220372 0.222294 Li\n0.246763 0.212691 0.650250 Ni\n0.746763 0.787309 0.349750 Ni\n0.253255 0.272957 0.930364 C\n0.753255 0.727043 0.069636 C\n0.752142 0.272956 0.580918 S\n0.252142 0.727044 0.419082 S\n0.723652 0.697281 0.928496 O\n0.259203 0.040633 0.872739 O\n0.274541 0.470976 0.826597 O\n0.934296 0.211324 0.676918 O\n0.569240 0.166853 0.668238 O\n0.265913 0.843568 0.573546 O\n0.726870 0.569392 0.551119 O\n0.226870 0.430608 0.448881 O\n0.765913 0.156432 0.426454 O\n0.069240 0.833147 0.331762 O\n0.434296 0.788676 0.323082 O\n0.774541 0.529024 0.173403 O\n0.759203 0.959367 0.127261 O\n0.223652 0.302719 0.071504 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Ni",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Ni-O-S",
"density": 2.6390347634870315,
"density_atomic": 0.07885177031336923,
"volume": 279.0045158475018,
"volume_molar": 7.637293032315029,
"formula_full": "Li2 Ni2 C2 S2 O14",
"formula_reduced": "LiNiCSO7",
"formula_anonymous": "ABCDE7",
"energy": -149.9476976,
"energy_per_atom": -6.815804436363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.2476976,
"band_gap": 0.3314,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.415000Z",
"spacegroup": 4
},
{
"id": "mp-770248",
"created_at": "2022-09-04T14:40:58.614343Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.240134 0.000000 0.000000\n0.000000 8.421036 0.000000\n0.000000 0.743210 10.230409\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.971163 0.742465 0.625892 Li\n0.528837 0.742465 0.125892 Li\n0.028837 0.257535 0.374108 Li\n0.471163 0.257535 0.874108 Li\n0.250133 0.669663 0.354331 Mn\n0.249867 0.669663 0.854331 Mn\n0.749867 0.330337 0.645669 Mn\n0.750133 0.330337 0.145669 Mn\n0.756684 0.574088 0.387649 P\n0.743316 0.574088 0.887649 P\n0.243316 0.425912 0.612351 P\n0.256684 0.425912 0.112351 P\n0.245143 0.949074 0.395278 C\n0.254857 0.949074 0.895278 C\n0.754857 0.050926 0.604722 C\n0.745143 0.050926 0.104722 C\n0.262225 0.893989 0.278532 O\n0.767780 0.909857 0.581686 O\n0.237775 0.893989 0.778532 O\n0.241215 0.828041 0.486807 O\n0.732220 0.909857 0.081686 O\n0.258785 0.828041 0.986807 O\n0.946218 0.686206 0.348368 O\n0.559471 0.675232 0.342246 O\n0.940529 0.675232 0.842246 O\n0.553782 0.686206 0.848368 O\n0.231461 0.584360 0.678824 O\n0.760934 0.535059 0.538732 O\n0.268539 0.584360 0.178824 O\n0.739066 0.535059 0.038732 O\n0.239066 0.464941 0.461268 O\n0.768539 0.415640 0.321176 O\n0.260934 0.464941 0.961268 O\n0.731461 0.415640 0.821176 O\n0.053782 0.313794 0.651632 O\n0.440529 0.324768 0.657754 O\n0.446218 0.313794 0.151632 O\n0.059471 0.324768 0.157754 O\n0.758785 0.171959 0.513193 O\n0.232220 0.090143 0.418314 O\n0.741215 0.171959 0.013193 O\n0.737775 0.106011 0.721468 O\n0.267780 0.090143 0.918314 O\n0.762225 0.106011 0.221468 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.679382509112536,
"density_atomic": 0.08184652405933945,
"volume": 537.5915532845306,
"volume_molar": 7.3578454665147355,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.33767162000004,
"energy_per_atom": -7.66676526409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.42967162,
"band_gap": 0.9401,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9989218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.308000Z",
"spacegroup": 14
},
{
"id": "mp-768629",
"created_at": "2022-09-04T14:40:02.707782Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.241255 0.000000 0.000000\n-1.739150 8.098198 0.000000\n-0.539726 -0.742477 8.440009\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.743180 0.501966 0.111114 Li\n0.589516 0.128627 0.288411 Li\n0.263953 0.513340 0.890766 Li\n0.771489 0.012807 0.884389 Li\n0.469152 0.720057 0.335114 Fe\n0.978049 0.221644 0.335800 Fe\n0.026972 0.775072 0.663050 Fe\n0.520564 0.270686 0.663135 Fe\n0.755468 0.506459 0.422326 P\n0.254384 0.998441 0.423127 P\n0.736067 0.993900 0.575294 P\n0.241272 0.488464 0.577936 P\n0.526296 0.784011 0.048891 C\n0.026025 0.274866 0.048825 C\n0.970301 0.724096 0.945975 C\n0.493628 0.230732 0.960934 C\n0.413658 0.654215 0.068722 O\n0.902449 0.155238 0.071885 O\n0.934748 0.687366 0.081945 O\n0.594860 0.872130 0.180601 O\n0.476275 0.190206 0.100181 O\n0.109802 0.352152 0.178248 O\n0.635017 0.575852 0.309999 O\n0.804896 0.371220 0.307196 O\n0.306247 0.864088 0.313977 O\n0.118817 0.060850 0.327004 O\n0.908578 0.645505 0.478722 O\n0.792732 0.076090 0.423421 O\n0.319475 0.554770 0.430034 O\n0.413242 0.141296 0.466187 O\n0.589328 0.847216 0.521084 O\n0.674988 0.432012 0.566080 O\n0.193764 0.934952 0.579708 O\n0.088362 0.347910 0.521502 O\n0.872324 0.936783 0.675974 O\n0.186322 0.619048 0.689808 O\n0.678541 0.119415 0.692992 O\n0.362917 0.419621 0.689091 O\n0.885989 0.640606 0.819419 O\n0.577068 0.827493 0.918866 O\n0.399402 0.147808 0.841589 O\n0.066925 0.321373 0.916901 O\n0.605583 0.355482 0.927460 O\n0.088142 0.842885 0.910503 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5678818179124714,
"density_atomic": 0.07811384641686801,
"volume": 563.2804172154885,
"volume_molar": 7.709440817779997,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.58132818,
"energy_per_atom": -7.490484731363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.32132818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.874000Z",
"spacegroup": 1
},
{
"id": "mp-25464",
"created_at": "2022-09-04T14:43:51.654954Z",
"structure_string": "Li2 Co2 P2 C2 O14\n1.0\n6.071143 0.000000 0.000000\n0.000000 5.031859 0.000000\n0.000000 0.630491 8.576513\nLi Co P C O\n2 2 2 2 14\ndirect\n0.990014 0.219779 0.220363 Li\n0.490014 0.780221 0.779637 Li\n0.749759 0.790758 0.334274 Co\n0.249759 0.209242 0.665726 Co\n0.254800 0.721816 0.429664 P\n0.754800 0.278184 0.570336 P\n0.748942 0.725420 0.066349 C\n0.248942 0.274580 0.933651 C\n0.560444 0.180400 0.678405 O\n0.753216 0.959788 0.125620 O\n0.266874 0.464021 0.817585 O\n0.766874 0.535979 0.182415 O\n0.449296 0.791955 0.315439 O\n0.765336 0.137459 0.417604 O\n0.949296 0.208045 0.684561 O\n0.265336 0.862541 0.582396 O\n0.060444 0.819600 0.321595 O\n0.239612 0.416367 0.468273 O\n0.724908 0.683408 0.928243 O\n0.224908 0.316592 0.071757 O\n0.739612 0.583633 0.531727 O\n0.253216 0.040212 0.874380 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P",
"density": 2.7994685025247676,
"density_atomic": 0.08396784457620553,
"volume": 262.00505813905664,
"volume_molar": 7.171960636115377,
"formula_full": "Li2 Co2 P2 C2 O14",
"formula_reduced": "LiCoPCO7",
"formula_anonymous": "ABCDE7",
"energy": -159.74893219,
"energy_per_atom": -7.261315099545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.85493219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.495000Z",
"spacegroup": 4
},
{
"id": "mp-768164",
"created_at": "2022-09-04T14:43:52.464355Z",
"structure_string": "Li2 Ge2 P2 C2 O14\n1.0\n6.232561 0.000000 0.000000\n0.000000 5.065508 0.000000\n0.000000 0.683766 8.595755\nLi Ge P C O\n2 2 2 2 14\ndirect\n0.474901 0.771860 0.816669 Li\n0.974901 0.228140 0.183331 Li\n0.248515 0.211202 0.662667 Ge\n0.748515 0.788798 0.337333 Ge\n0.754219 0.265251 0.568933 P\n0.254219 0.734749 0.431067 P\n0.253290 0.274738 0.934310 C\n0.753290 0.725262 0.065690 C\n0.730764 0.686145 0.927842 O\n0.255191 0.038993 0.873833 O\n0.271001 0.467701 0.817245 O\n0.948469 0.196077 0.673525 O\n0.558634 0.179595 0.669695 O\n0.259800 0.873494 0.584887 O\n0.747366 0.570676 0.522824 O\n0.247366 0.429324 0.477176 O\n0.759800 0.126506 0.415113 O\n0.058634 0.820405 0.330305 O\n0.448469 0.803923 0.326475 O\n0.771001 0.532299 0.182755 O\n0.755191 0.961007 0.126167 O\n0.230764 0.313855 0.072158 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Ge",
"P",
"C",
"O"
],
"chemical_system": "C-Ge-Li-O-P",
"density": 2.870528154384812,
"density_atomic": 0.08106793468712024,
"volume": 271.3773341446094,
"volume_molar": 7.428511387692691,
"formula_full": "Li2 Ge2 P2 C2 O14",
"formula_reduced": "LiGePCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.88333192,
"energy_per_atom": -7.312878723636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.26533192,
"band_gap": 3.4558,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.275000Z",
"spacegroup": 4
},
{
"id": "mp-1101670",
"created_at": "2022-09-04T14:43:42.112399Z",
"structure_string": "Na2 Co2 P2 C2 O14\n1.0\n6.353488 0.000000 0.000000\n0.000000 5.177936 0.000000\n0.000000 0.385182 8.978676\nNa Co P C O\n2 2 2 2 14\ndirect\n0.460475 0.242346 0.251384 Na\n0.960475 0.757654 0.748616 Na\n0.769278 0.786180 0.342084 Co\n0.269278 0.213820 0.657916 Co\n0.258262 0.719310 0.430038 P\n0.758262 0.280690 0.569962 P\n0.741598 0.713363 0.075387 C\n0.241598 0.286637 0.924613 C\n0.235045 0.327477 0.059867 O\n0.749723 0.942451 0.129763 O\n0.742363 0.528920 0.179418 O\n0.061560 0.779445 0.330523 O\n0.449372 0.792987 0.331597 O\n0.745518 0.130774 0.426139 O\n0.264821 0.422999 0.469773 O\n0.764821 0.577001 0.530227 O\n0.245518 0.869226 0.573861 O\n0.949372 0.207013 0.668403 O\n0.561560 0.220555 0.669477 O\n0.242363 0.471080 0.820582 O\n0.249723 0.057549 0.870237 O\n0.735045 0.672523 0.940133 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Na-O-P",
"density": 2.6635992016927252,
"density_atomic": 0.07448031221888916,
"volume": 295.3800721906818,
"volume_molar": 8.085547147414761,
"formula_full": "Na2 Co2 P2 C2 O14",
"formula_reduced": "NaCoPCO7",
"formula_anonymous": "ABCDE7",
"energy": -157.81315342,
"energy_per_atom": -7.173325155454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.91915342,
"band_gap": 0.0078,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.227000Z",
"spacegroup": 4
}
]
}