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=12183",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=12181",
"results": [
{
"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-767415",
"created_at": "2022-09-04T14:46:40.187969Z",
"structure_string": "K2 Nb2 P2 C2 O14\n1.0\n6.524860 0.000000 0.000000\n0.000000 5.608479 0.000000\n0.000000 0.249013 10.090075\nK Nb P C O\n2 2 2 2 14\ndirect\n0.560754 0.746595 0.766990 K\n0.060754 0.253405 0.233010 K\n0.222039 0.221154 0.662970 Nb\n0.722039 0.778846 0.337030 Nb\n0.729715 0.280143 0.555978 P\n0.229715 0.719857 0.444022 P\n0.264954 0.277665 0.910621 C\n0.764954 0.722335 0.089379 C\n0.786175 0.695258 0.970815 O\n0.258345 0.065274 0.849142 O\n0.247523 0.455342 0.817978 O\n0.920789 0.229706 0.648400 O\n0.540746 0.232337 0.646621 O\n0.237511 0.890122 0.560346 O\n0.733599 0.544171 0.511753 O\n0.233599 0.455829 0.488247 O\n0.737511 0.109878 0.439654 O\n0.040746 0.767663 0.353379 O\n0.420789 0.770294 0.351600 O\n0.747523 0.544658 0.182022 O\n0.758345 0.934726 0.150858 O\n0.286175 0.304742 0.029185 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Nb",
"P",
"C",
"O"
],
"chemical_system": "C-K-Nb-O-P",
"density": 2.581234808421763,
"density_atomic": 0.05958157655508382,
"volume": 369.2416560958362,
"volume_molar": 10.107387397566537,
"formula_full": "K2 Nb2 P2 C2 O14",
"formula_reduced": "KNbPCO7",
"formula_anonymous": "ABCDE7",
"energy": -174.89599164,
"energy_per_atom": -7.949817801818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.27799164,
"band_gap": 0.4433,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9985764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.537000Z",
"spacegroup": 4
},
{
"id": "mp-770900",
"created_at": "2022-09-04T14:40:52.932118Z",
"structure_string": "Na2 Mn2 As2 C2 O14\n1.0\n6.439603 0.000000 0.000000\n0.000000 5.398543 0.000000\n0.000000 0.475171 9.275369\nNa Mn As C O\n2 2 2 2 14\ndirect\n0.519499 0.765139 0.774694 Na\n0.019499 0.234861 0.225306 Na\n0.241896 0.212374 0.662303 Mn\n0.741896 0.787626 0.337697 Mn\n0.747818 0.280479 0.564282 As\n0.247818 0.719521 0.435718 As\n0.253775 0.275757 0.918813 C\n0.753775 0.724243 0.081187 C\n0.751644 0.691211 0.951228 O\n0.251468 0.057237 0.860860 O\n0.256417 0.455951 0.815821 O\n0.946902 0.208130 0.681750 O\n0.544108 0.197853 0.676332 O\n0.256055 0.873004 0.591673 O\n0.732567 0.596010 0.521800 O\n0.232567 0.403990 0.478200 O\n0.756055 0.126996 0.408327 O\n0.044108 0.802147 0.323668 O\n0.446902 0.791870 0.318250 O\n0.756417 0.544049 0.184179 O\n0.751468 0.942763 0.139140 O\n0.251644 0.308789 0.048772 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Mn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Mn-Na-O",
"density": 2.851451857513523,
"density_atomic": 0.06822692936718337,
"volume": 322.4533216437237,
"volume_molar": 8.82663314303663,
"formula_full": "Na2 Mn2 As2 C2 O14",
"formula_reduced": "NaMnAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -158.15476883,
"energy_per_atom": -7.188853128636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.20076883,
"band_gap": 1.0809,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9974846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.369000Z",
"spacegroup": 4
},
{
"id": "mp-1176660",
"created_at": "2022-09-04T14:39:14.287006Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n-6.214201 0.000000 0.000000\n0.199388 9.696638 0.000000\n-0.091816 -4.718273 -9.017935\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.017653 0.765719 0.763567 Li\n0.489451 0.759956 0.259609 Li\n0.512163 0.231234 0.737232 Li\n0.520291 0.240558 0.241716 Li\n0.751406 0.660610 0.932596 Mn\n0.744781 0.661872 0.434485 Mn\n0.244320 0.338204 0.567853 Mn\n0.253976 0.338755 0.066948 Mn\n0.254853 0.571680 0.924257 P\n0.249440 0.570728 0.424575 P\n0.754704 0.427174 0.575671 P\n0.743582 0.429230 0.075795 P\n0.744999 0.934850 0.609573 C\n0.736311 0.933638 0.106525 C\n0.239611 0.066536 0.889886 C\n0.285177 0.067311 0.392977 C\n0.771300 0.877398 0.962737 O\n0.743163 0.878368 0.463849 O\n0.223108 0.928546 0.797757 O\n0.770221 0.819259 0.644013 O\n0.303795 0.929789 0.301991 O\n0.723050 0.816991 0.141183 O\n0.061099 0.678125 0.947227 O\n0.448505 0.669695 0.914675 O\n0.048534 0.657613 0.419438 O\n0.436401 0.687258 0.441366 O\n0.799985 0.581072 0.717874 O\n0.242675 0.536201 0.559412 O\n0.715343 0.583719 0.219412 O\n0.283253 0.537128 0.058312 O\n0.725382 0.462658 0.940696 O\n0.231558 0.415080 0.781884 O\n0.713912 0.463653 0.444140 O\n0.277715 0.415954 0.281377 O\n0.941791 0.312506 0.539307 O\n0.556866 0.338854 0.596459 O\n0.561868 0.310700 0.065813 O\n0.950004 0.345427 0.073046 O\n0.263468 0.183399 0.856200 O\n0.722637 0.072246 0.700537 O\n0.289577 0.184766 0.359457 O\n0.715570 0.071628 0.195892 O\n0.256409 0.121821 0.537388 O\n0.232460 0.122090 0.035298 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.650779325069565,
"density_atomic": 0.08097278871808646,
"volume": 543.3924247464131,
"volume_molar": 7.43724015850138,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.66208808,
"energy_per_atom": -7.674138365454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.75408808,
"band_gap": 1.1726,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0017479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.934000Z",
"spacegroup": 1
},
{
"id": "mp-754175",
"created_at": "2022-09-04T14:39:59.015454Z",
"structure_string": "K2 Ge2 P2 C2 O14\n1.0\n6.241186 0.000000 0.000000\n0.000000 5.129530 0.000000\n0.000000 0.401272 10.428487\nK Ge P C O\n2 2 2 2 14\ndirect\n0.638896 0.765232 0.799647 K\n0.138896 0.234768 0.200353 K\n0.221065 0.219992 0.640610 Ge\n0.721065 0.780008 0.359390 Ge\n0.724847 0.272964 0.553912 P\n0.224847 0.727036 0.446088 P\n0.255434 0.294684 0.861457 C\n0.755434 0.705316 0.138543 C\n0.791321 0.667877 0.024603 O\n0.233348 0.059915 0.809685 O\n0.240396 0.482571 0.767656 O\n0.916867 0.216903 0.644759 O\n0.532045 0.211341 0.642310 O\n0.226613 0.890986 0.566102 O\n0.721318 0.568907 0.512665 O\n0.221318 0.431093 0.487335 O\n0.726613 0.109014 0.433898 O\n0.032045 0.788659 0.357690 O\n0.416867 0.783097 0.355241 O\n0.740396 0.517429 0.232344 O\n0.733348 0.940085 0.190315 O\n0.291321 0.332123 0.975397 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Ge",
"P",
"C",
"O"
],
"chemical_system": "C-Ge-K-O-P",
"density": 2.6531776505431153,
"density_atomic": 0.06589563948764897,
"volume": 333.86124136671486,
"volume_molar": 9.138906317357689,
"formula_full": "K2 Ge2 P2 C2 O14",
"formula_reduced": "KGePCO7",
"formula_anonymous": "ABCDE7",
"energy": -159.60562675,
"energy_per_atom": -7.254801215909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.98762675,
"band_gap": 3.2424,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.413000Z",
"spacegroup": 4
},
{
"id": "mp-768061",
"created_at": "2022-09-04T14:39:59.540674Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.243646 0.000000 0.000000\n0.000000 10.300846 0.000000\n0.000000 4.973225 9.177794\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.970113 0.759129 0.993855 Na\n0.529887 0.759129 0.493855 Na\n0.029887 0.240871 0.006145 Na\n0.470113 0.240871 0.506145 Na\n0.252370 0.658300 0.812207 Mn\n0.247630 0.658300 0.312207 Mn\n0.747630 0.341700 0.187793 Mn\n0.752370 0.341700 0.687793 Mn\n0.749764 0.567136 0.825563 P\n0.750236 0.567136 0.325563 P\n0.250236 0.432864 0.174437 P\n0.249764 0.432864 0.674437 P\n0.240781 0.923238 0.653085 C\n0.259219 0.923238 0.153085 C\n0.759219 0.076762 0.346915 C\n0.740781 0.076762 0.846915 C\n0.763441 0.942583 0.429226 O\n0.736559 0.942583 0.929226 O\n0.240094 0.858666 0.797231 O\n0.259906 0.858666 0.297231 O\n0.248813 0.821426 0.608929 O\n0.251187 0.821426 0.108929 O\n0.943354 0.667306 0.813124 O\n0.557558 0.671916 0.799684 O\n0.942442 0.671916 0.299684 O\n0.556646 0.667306 0.313124 O\n0.749181 0.524384 0.201227 O\n0.251157 0.574154 0.026946 O\n0.750819 0.524384 0.701227 O\n0.248843 0.574154 0.526946 O\n0.748843 0.425846 0.973054 O\n0.250819 0.475616 0.798773 O\n0.751157 0.425846 0.473054 O\n0.249181 0.475616 0.298773 O\n0.442442 0.328084 0.200316 O\n0.056646 0.332694 0.186876 O\n0.443354 0.332694 0.686876 O\n0.057558 0.328084 0.700316 O\n0.751187 0.178574 0.391071 O\n0.748813 0.178574 0.891071 O\n0.759906 0.141334 0.202769 O\n0.740094 0.141334 0.702769 O\n0.236559 0.057417 0.570774 O\n0.263441 0.057417 0.070774 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6208620696158293,
"density_atomic": 0.07454237143102112,
"volume": 590.2683152590074,
"volume_molar": 8.078815637858634,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.63870134,
"energy_per_atom": -7.605425030454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.73070134,
"band_gap": 0.966,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0017637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.829000Z",
"spacegroup": 14
},
{
"id": "mp-775916",
"created_at": "2022-09-04T14:40:12.601961Z",
"structure_string": "Li2 Sn2 P2 C2 O14\n1.0\n6.581086 0.000000 0.000000\n0.000000 5.096191 0.000000\n0.000000 0.712868 8.483545\nLi Sn P C O\n2 2 2 2 14\ndirect\n0.250000 0.757359 0.092626 Li\n0.750000 0.242641 0.907374 Li\n0.750000 0.801745 0.323234 Sn\n0.250000 0.198255 0.676766 Sn\n0.250000 0.719695 0.419498 P\n0.750000 0.280305 0.580502 P\n0.750000 0.698617 0.034976 C\n0.250000 0.301383 0.965024 C\n0.750000 0.948187 0.076919 O\n0.250000 0.363343 0.103341 O\n0.750000 0.521317 0.158542 O\n0.067191 0.796010 0.309867 O\n0.432809 0.796010 0.309867 O\n0.750000 0.145076 0.425179 O\n0.250000 0.419181 0.466160 O\n0.750000 0.580819 0.533840 O\n0.250000 0.854924 0.574821 O\n0.567191 0.203990 0.690133 O\n0.932809 0.203990 0.690133 O\n0.250000 0.478683 0.841458 O\n0.750000 0.636657 0.896659 O\n0.250000 0.051813 0.923081 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Sn",
"density": 3.2756275259034244,
"density_atomic": 0.07732181687459948,
"volume": 284.52513002481044,
"volume_molar": 7.788410830757777,
"formula_full": "Li2 Sn2 P2 C2 O14",
"formula_reduced": "LiSnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.09860458,
"energy_per_atom": -7.277209299090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.48060458,
"band_gap": 3.2058,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.029000Z",
"spacegroup": 11
},
{
"id": "mp-772809",
"created_at": "2022-09-04T14:40:06.915813Z",
"structure_string": "K2 Sn2 P2 C2 O14\n1.0\n6.582540 0.000000 0.000000\n0.000000 5.316859 0.000000\n0.000000 0.358045 10.614368\nK Sn P C O\n2 2 2 2 14\ndirect\n0.606686 0.777124 0.805633 K\n0.106686 0.222876 0.194367 K\n0.220098 0.219005 0.641571 Sn\n0.720098 0.780995 0.358429 Sn\n0.723481 0.274447 0.556470 P\n0.223481 0.725553 0.443530 P\n0.265880 0.292001 0.874213 C\n0.765880 0.707999 0.125787 C\n0.799918 0.671595 0.013423 O\n0.244839 0.063547 0.824805 O\n0.250710 0.478364 0.784716 O\n0.906660 0.210188 0.643006 O\n0.539059 0.199441 0.639023 O\n0.227913 0.865737 0.568342 O\n0.716907 0.562978 0.523658 O\n0.216907 0.437022 0.476342 O\n0.727913 0.134263 0.431658 O\n0.039059 0.800559 0.360977 O\n0.406660 0.789812 0.356994 O\n0.750710 0.521636 0.215284 O\n0.744839 0.936453 0.175195 O\n0.299918 0.328405 0.986577 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Sn",
"density": 2.796321912849023,
"density_atomic": 0.05922156639728928,
"volume": 371.4862901871335,
"volume_molar": 10.168830590532385,
"formula_full": "K2 Sn2 P2 C2 O14",
"formula_reduced": "KSnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -158.85137964999998,
"energy_per_atom": -7.220517256818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.23337965,
"band_gap": 2.4247,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.806000Z",
"spacegroup": 4
},
{
"id": "mp-772183",
"created_at": "2022-09-04T14:40:16.458017Z",
"structure_string": "Na2 V2 C2 S2 O14\n1.0\n0.277660 -0.001071 5.300422\n9.789166 0.003506 0.059795\n0.002414 6.460048 -0.001424\nNa V C S O\n2 2 2 2 14\ndirect\n0.210801 0.155425 0.490716 Na\n0.789237 0.844392 0.990269 Na\n0.228648 0.650734 0.257478 V\n0.771336 0.349322 0.758204 V\n0.693912 0.106655 0.740893 C\n0.305882 0.893465 0.240556 C\n0.740665 0.429956 0.256493 S\n0.259481 0.569994 0.756304 S\n0.362995 0.014192 0.241075 O\n0.636837 0.985875 0.740784 O\n0.923191 0.151642 0.756521 O\n0.076558 0.848554 0.255701 O\n0.520489 0.213544 0.724858 O\n0.479136 0.786546 0.224156 O\n0.791938 0.341876 0.072028 O\n0.208141 0.657890 0.571574 O\n0.820233 0.342970 0.437888 O\n0.180068 0.657004 0.937688 O\n0.113165 0.445840 0.750335 O\n0.887064 0.554101 0.249979 O\n0.466884 0.469056 0.271041 O\n0.533336 0.530968 0.771160 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"V",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S-V",
"density": 2.2796036266657085,
"density_atomic": 0.06565531085106714,
"volume": 335.0833270731886,
"volume_molar": 9.172358918017549,
"formula_full": "Na2 V2 C2 S2 O14",
"formula_reduced": "NaVCSO7",
"formula_anonymous": "ABCDE7",
"energy": -161.50966251,
"energy_per_atom": -7.341348295909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.49166251,
"band_gap": 1.7907000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.844000Z",
"spacegroup": 4
},
{
"id": "mp-769579",
"created_at": "2022-09-04T14:40:16.446552Z",
"structure_string": "K2 Fe2 P2 C2 O14\n1.0\n10.030647 0.000000 -0.107191\n0.000000 6.439156 0.000000\n0.178066 0.000000 5.442974\nK Fe P C O\n2 2 2 2 14\ndirect\n0.241529 0.420396 0.247079 K\n0.758471 0.920396 0.752921 K\n0.362431 0.773230 0.780292 Fe\n0.637569 0.273230 0.219708 Fe\n0.439760 0.266579 0.726984 P\n0.560240 0.766579 0.273016 P\n0.110110 0.743891 0.720381 C\n0.889890 0.243891 0.279619 C\n0.012137 0.219209 0.315903 O\n0.160506 0.752054 0.937066 O\n0.197378 0.760381 0.541387 O\n0.349324 0.076537 0.778112 O\n0.350590 0.459077 0.774923 O\n0.437085 0.761023 0.106996 O\n0.487347 0.265474 0.452851 O\n0.512653 0.765474 0.547149 O\n0.562915 0.261023 0.893004 O\n0.649410 0.959077 0.225077 O\n0.650676 0.576537 0.221888 O\n0.802622 0.260381 0.458613 O\n0.839494 0.252054 0.062934 O\n0.987863 0.719209 0.684097 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-K-O-P",
"density": 2.36015397959797,
"density_atomic": 0.06255711669897457,
"volume": 351.6786124569041,
"volume_molar": 9.62662775680439,
"formula_full": "K2 Fe2 P2 C2 O14",
"formula_reduced": "KFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -163.89042133,
"energy_per_atom": -7.449564605909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.76042133,
"band_gap": 0.0011999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0654316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.945000Z",
"spacegroup": 4
},
{
"id": "mp-770821",
"created_at": "2022-09-04T14:40:30.417171Z",
"structure_string": "Na2 Fe2 As2 C2 O14\n1.0\n9.352074 0.000000 0.016559\n0.000000 6.681705 0.000000\n0.240937 0.000000 5.392122\nNa Fe As C O\n2 2 2 2 14\ndirect\n0.230550 0.482563 0.232728 Na\n0.769450 0.982563 0.767272 Na\n0.352060 0.762840 0.792648 Fe\n0.647940 0.262840 0.207352 Fe\n0.428441 0.253567 0.722235 As\n0.571559 0.753567 0.277765 As\n0.082434 0.745756 0.724460 C\n0.917566 0.245756 0.275540 C\n0.049610 0.251528 0.307471 O\n0.134213 0.748665 0.942497 O\n0.177384 0.738610 0.541003 O\n0.322550 0.051173 0.787634 O\n0.325904 0.457816 0.801216 O\n0.411610 0.740291 0.133430 O\n0.470213 0.265039 0.405435 O\n0.529787 0.765039 0.594565 O\n0.588390 0.240291 0.866570 O\n0.674096 0.957816 0.198784 O\n0.677450 0.551173 0.212366 O\n0.822616 0.238610 0.458997 O\n0.865787 0.248665 0.057503 O\n0.950390 0.751528 0.692529 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Fe",
"As",
"C",
"O"
],
"chemical_system": "As-C-Fe-Na-O",
"density": 2.737995326385085,
"density_atomic": 0.06529833391542632,
"volume": 336.9151811513929,
"volume_molar": 9.222502932157212,
"formula_full": "Na2 Fe2 As2 C2 O14",
"formula_reduced": "NaFeAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -154.30507097,
"energy_per_atom": -7.013866862272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.17507097,
"band_gap": 0.0951999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0013514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.994000Z",
"spacegroup": 4
},
{
"id": "mp-25412",
"created_at": "2022-09-04T14:39:36.647197Z",
"structure_string": "Li2 Ni2 P2 C2 O14\n1.0\n6.352985 0.000000 0.000000\n0.000000 5.089037 0.000000\n0.000000 0.598474 8.613402\nLi Ni P C O\n2 2 2 2 14\ndirect\n0.993724 0.222339 0.231472 Li\n0.493724 0.777661 0.768528 Li\n0.750276 0.791277 0.339655 Ni\n0.250276 0.208723 0.660345 Ni\n0.251816 0.720276 0.428949 P\n0.751816 0.279724 0.571051 P\n0.750469 0.722437 0.062714 C\n0.250469 0.277563 0.937286 C\n0.441265 0.782862 0.320181 O\n0.757903 0.953487 0.118182 O\n0.271039 0.470335 0.830624 O\n0.771039 0.529665 0.169376 O\n0.566288 0.167860 0.671280 O\n0.771348 0.150634 0.415869 O\n0.941265 0.217138 0.679819 O\n0.257903 0.046513 0.881818 O\n0.066288 0.832140 0.328720 O\n0.228927 0.417573 0.461159 O\n0.720148 0.688287 0.922429 O\n0.220148 0.311713 0.077571 O\n0.728927 0.582427 0.538841 O\n0.271348 0.849366 0.584131 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O-P",
"density": 2.631027031459068,
"density_atomic": 0.07900135234672498,
"volume": 278.47624561469945,
"volume_molar": 7.622832497309331,
"formula_full": "Li2 Ni2 P2 C2 O14",
"formula_reduced": "LiNiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -153.74287170999995,
"energy_per_atom": -6.988312350454543,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.04287171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.288000Z",
"spacegroup": 4
}
]
}