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=nsites&page=10368",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10366",
"results": [
{
"id": "mp-1195337",
"created_at": "2022-09-04T14:41:22.287048Z",
"structure_string": "Ir4 Se12 Br36\n1.0\n9.962674 0.000000 0.000000\n0.000000 12.601418 0.000000\n0.000000 12.325990 14.423543\nIr Se Br\n4 12 36\ndirect\n0.759713 0.749998 0.502489 Ir\n0.740287 0.749998 0.002489 Ir\n0.240287 0.250002 0.497511 Ir\n0.259713 0.250002 0.997511 Ir\n0.742920 0.755886 0.372863 Se\n0.757080 0.755886 0.872863 Se\n0.257080 0.244114 0.627137 Se\n0.242920 0.244114 0.127137 Se\n0.808988 0.995638 0.411922 Se\n0.691012 0.995638 0.911922 Se\n0.191012 0.004362 0.588078 Se\n0.308988 0.004362 0.088078 Se\n0.990161 0.673690 0.539134 Se\n0.509839 0.673690 0.039134 Se\n0.009839 0.326310 0.460866 Se\n0.490161 0.326310 0.960866 Se\n0.510588 0.777793 0.467477 Br\n0.989412 0.777793 0.967477 Br\n0.489412 0.222207 0.532523 Br\n0.010588 0.222207 0.032523 Br\n0.734726 0.786098 0.618280 Br\n0.765274 0.786098 0.118280 Br\n0.265274 0.213902 0.381720 Br\n0.234726 0.213902 0.881720 Br\n0.741222 0.487720 0.627319 Br\n0.758778 0.487720 0.127319 Br\n0.258778 0.512280 0.372681 Br\n0.241222 0.512280 0.872681 Br\n0.963671 0.722200 0.339862 Br\n0.536329 0.722200 0.839862 Br\n0.036329 0.277800 0.660138 Br\n0.463671 0.277800 0.160138 Br\n0.642767 0.549527 0.415492 Br\n0.857233 0.549527 0.915492 Br\n0.357233 0.450473 0.584508 Br\n0.142767 0.450473 0.084508 Br\n0.854260 0.096529 0.254340 Br\n0.645740 0.096529 0.754340 Br\n0.145740 0.903471 0.745660 Br\n0.354260 0.903471 0.245660 Br\n0.613090 0.122336 0.388063 Br\n0.886910 0.122336 0.888063 Br\n0.386910 0.877664 0.611937 Br\n0.113090 0.877664 0.111937 Br\n0.128613 0.879306 0.444415 Br\n0.371387 0.879306 0.944415 Br\n0.871387 0.120694 0.555585 Br\n0.628613 0.120694 0.055585 Br\n0.063693 0.597199 0.685444 Br\n0.436307 0.597199 0.185444 Br\n0.936307 0.402801 0.314556 Br\n0.563693 0.402801 0.814556 Br\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ir",
"Se",
"Br"
],
"chemical_system": "Br-Ir-Se",
"density": 4.211839586984707,
"density_atomic": 0.028716800612912003,
"volume": 1810.786678534764,
"volume_molar": 20.97079281628696,
"formula_full": "Ir4 Se12 Br36",
"formula_reduced": "Ir(SeBr3)3",
"formula_anonymous": "AB3C9",
"energy": -167.41234992,
"energy_per_atom": -3.2194682676923074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.18834992,
"band_gap": 1.651,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.564000Z",
"spacegroup": 14
},
{
"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-19504",
"created_at": "2022-09-04T14:46:33.812991Z",
"structure_string": "Ba4 V8 Co8 O32\n1.0\n-6.330592 6.330592 4.255434\n6.330592 -6.330592 4.255434\n6.330592 6.330592 -4.255434\nBa V Co O\n4 8 8 32\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.375000 0.204338 0.329338 V\n0.954338 0.625000 0.829338 V\n0.875000 0.545662 0.170662 V\n0.375000 0.704338 0.829338 V\n0.795662 0.125000 0.170662 V\n0.295662 0.125000 0.670662 V\n0.875000 0.045662 0.670662 V\n0.454338 0.625000 0.329338 V\n0.418488 0.081512 0.000000 Co\n0.581512 0.581512 0.663024 Co\n0.668488 0.168488 0.836976 Co\n0.918488 0.918488 0.336976 Co\n0.831512 0.668488 0.500000 Co\n0.081512 0.418488 0.000000 Co\n0.331512 0.831512 0.163024 Co\n0.168488 0.331512 0.500000 Co\n0.781942 0.940851 0.165077 O\n0.775774 0.616866 0.834923 O\n0.190851 0.525774 0.658909 O\n0.866866 0.531942 0.341091 O\n0.968058 0.633134 0.658909 O\n0.883134 0.724226 0.165077 O\n0.559149 0.718058 0.834923 O\n0.974226 0.309149 0.341091 O\n0.468058 0.809149 0.334923 O\n0.474226 0.133134 0.665077 O\n0.059149 0.224226 0.841091 O\n0.383134 0.218058 0.158909 O\n0.281942 0.116866 0.841091 O\n0.366866 0.025774 0.334923 O\n0.690851 0.031942 0.665077 O\n0.275774 0.440851 0.158909 O\n0.082632 0.917565 0.519219 O\n0.398345 0.563412 0.480781 O\n0.167565 0.148345 0.334933 O\n0.813412 0.832632 0.665067 O\n0.898345 0.417565 0.834933 O\n0.667565 0.332632 0.019219 O\n0.313412 0.648345 0.980781 O\n0.582632 0.063412 0.165067 O\n0.436588 0.917368 0.834933 O\n0.082435 0.601655 0.165067 O\n0.851655 0.186588 0.019219 O\n0.167368 0.832435 0.980781 O\n0.351655 0.332435 0.665067 O\n0.582435 0.417368 0.480781 O\n0.936588 0.101655 0.519219 O\n0.667368 0.686588 0.334933 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"V",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-V",
"density": 4.723048751493181,
"density_atomic": 0.07622735384268223,
"volume": 682.1698167211397,
"volume_molar": 7.900235881765586,
"formula_full": "Ba4 V8 Co8 O32",
"formula_reduced": "BaV2(CoO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -414.66480154,
"energy_per_atom": -7.974323106538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.97680154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.356000Z",
"spacegroup": 142
},
{
"id": "mp-758338",
"created_at": "2022-09-04T14:46:22.722321Z",
"structure_string": "Li8 Co8 Si8 O28\n1.0\n13.106493 0.000000 0.000000\n0.000000 5.466645 0.000000\n0.000000 5.400377 8.368635\nLi Co Si O\n8 8 8 28\ndirect\n0.366213 0.732350 0.112291 Li\n0.745396 0.035624 0.168834 Li\n0.245396 0.964376 0.331166 Li\n0.866213 0.267650 0.387709 Li\n0.133787 0.732350 0.612291 Li\n0.754604 0.035624 0.668834 Li\n0.254604 0.964376 0.831166 Li\n0.633787 0.267650 0.887709 Li\n0.084760 0.544778 0.114681 Co\n0.492071 0.155950 0.205307 Co\n0.992071 0.844050 0.294693 Co\n0.584760 0.455222 0.385319 Co\n0.415240 0.544778 0.614681 Co\n0.007929 0.155950 0.705307 Co\n0.507929 0.844050 0.794693 Co\n0.915240 0.455222 0.885319 Co\n0.885172 0.778119 0.037809 Si\n0.669699 0.636092 0.044456 Si\n0.169699 0.363908 0.455544 Si\n0.385172 0.221881 0.462191 Si\n0.614828 0.778119 0.537809 Si\n0.830301 0.636092 0.544456 Si\n0.330301 0.363908 0.955544 Si\n0.114828 0.221881 0.962191 Si\n0.793926 0.565659 0.038040 O\n0.163895 0.914892 0.007564 O\n0.031178 0.209724 0.090110 O\n0.616547 0.337267 0.072975 O\n0.363934 0.076351 0.129498 O\n0.658765 0.703466 0.183845 O\n0.943946 0.598298 0.212063 O\n0.443946 0.401702 0.287937 O\n0.158765 0.296534 0.316155 O\n0.863934 0.923649 0.370502 O\n0.116547 0.662733 0.427025 O\n0.531178 0.790276 0.409890 O\n0.663895 0.085108 0.492436 O\n0.293926 0.434341 0.461960 O\n0.706074 0.565659 0.538040 O\n0.336105 0.914892 0.507564 O\n0.468822 0.209724 0.590110 O\n0.883453 0.337267 0.572975 O\n0.136066 0.076351 0.629498 O\n0.841235 0.703466 0.683845 O\n0.556054 0.598298 0.712063 O\n0.056054 0.401702 0.787937 O\n0.341235 0.296534 0.816155 O\n0.636066 0.923649 0.870502 O\n0.383453 0.662733 0.927025 O\n0.968822 0.790276 0.909890 O\n0.836105 0.085108 0.992436 O\n0.206074 0.434341 0.961960 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.322351304834877,
"density_atomic": 0.086724408271683,
"volume": 599.6005165823528,
"volume_molar": 6.943997520437776,
"formula_full": "Li8 Co8 Si8 O28",
"formula_reduced": "Li2Co2Si2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -381.58500284,
"energy_per_atom": -7.338173131538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.24500284,
"band_gap": 2.6229,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.816000Z",
"spacegroup": 14
},
{
"id": "mp-759059",
"created_at": "2022-09-04T14:46:33.863185Z",
"structure_string": "Li6 Mn6 P8 O32\n1.0\n8.711380 0.000000 0.000000\n-3.163770 8.397710 0.000000\n-2.964073 -3.822296 8.678013\nLi Mn P O\n6 6 8 32\ndirect\n0.957485 0.520209 0.215062 Li\n0.647921 0.620221 0.164526 Li\n0.724827 0.663396 0.712103 Li\n0.275173 0.336604 0.287897 Li\n0.352079 0.379779 0.835474 Li\n0.042515 0.479791 0.784938 Li\n0.193979 0.929238 0.421307 Mn\n0.164771 0.914941 0.851844 Mn\n0.516697 0.956630 0.737958 Mn\n0.483303 0.043370 0.262042 Mn\n0.835229 0.085059 0.148156 Mn\n0.806021 0.070762 0.578693 Mn\n0.410623 0.732082 0.396115 P\n0.990283 0.810573 0.082468 P\n0.446874 0.770428 0.955741 P\n0.928124 0.752298 0.516666 P\n0.071876 0.247702 0.483334 P\n0.553126 0.229572 0.044259 P\n0.009717 0.189427 0.917532 P\n0.589377 0.267918 0.603885 P\n0.189711 0.934041 0.216162 O\n0.565950 0.937853 0.115738 O\n0.142232 0.874813 0.587443 O\n0.523790 0.903385 0.377937 O\n0.217011 0.716865 0.357032 O\n0.866242 0.880757 0.135869 O\n0.503792 0.776547 0.572284 O\n0.249041 0.746978 0.890220 O\n0.833209 0.869122 0.523739 O\n0.544346 0.815642 0.851954 O\n0.410511 0.571210 0.303966 O\n0.923175 0.624979 0.063797 O\n0.860896 0.638768 0.347437 O\n0.088561 0.329394 0.366740 O\n0.984373 0.833150 0.931227 O\n0.550130 0.384652 0.017311 O\n0.449870 0.615348 0.982689 O\n0.015627 0.166850 0.068773 O\n0.911439 0.670606 0.633260 O\n0.139104 0.361232 0.652563 O\n0.076825 0.375021 0.936203 O\n0.589489 0.428790 0.696034 O\n0.455654 0.184358 0.148046 O\n0.166791 0.130878 0.476261 O\n0.750959 0.253022 0.109780 O\n0.496208 0.223453 0.427716 O\n0.133758 0.119243 0.864131 O\n0.782990 0.283135 0.642968 O\n0.476210 0.096615 0.622063 O\n0.857768 0.125187 0.412557 O\n0.434050 0.062147 0.884262 O\n0.810289 0.065959 0.783838 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.958427409306482,
"density_atomic": 0.08190967744683471,
"volume": 634.8456204549426,
"volume_molar": 7.352172475479231,
"formula_full": "Li6 Mn6 P8 O32",
"formula_reduced": "Li3Mn3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -396.65258372,
"energy_per_atom": -7.627934302307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.66058372,
"band_gap": 0.901,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0020576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.840000Z",
"spacegroup": 2
},
{
"id": "mp-1177667",
"created_at": "2022-09-04T14:46:34.264060Z",
"structure_string": "Li12 Fe4 P4 C4 O28\n1.0\n4.969869 0.000000 0.000000\n-0.748173 8.487704 0.000000\n-0.087237 -0.164832 13.030677\nLi Fe P C O\n12 4 4 4 28\ndirect\n0.235466 0.094892 0.127821 Li\n0.233783 0.101474 0.629036 Li\n0.746361 0.274543 0.513178 Li\n0.749197 0.272757 0.245660 Li\n0.764759 0.280574 0.738544 Li\n0.220824 0.351336 0.867802 Li\n0.249196 0.719902 0.982617 Li\n0.248526 0.722221 0.263945 Li\n0.247999 0.725392 0.490303 Li\n0.245138 0.720034 0.764407 Li\n0.766490 0.903075 0.378225 Li\n0.767372 0.898772 0.870564 Li\n0.753252 0.260505 0.993981 Fe\n0.212370 0.334139 0.376331 Fe\n0.787981 0.664808 0.124241 Fe\n0.782197 0.662421 0.625044 Fe\n0.276403 0.409736 0.124128 P\n0.277248 0.410355 0.626386 P\n0.719221 0.589130 0.373679 P\n0.716463 0.588374 0.875255 P\n0.302206 0.034837 0.374253 C\n0.293754 0.039762 0.881514 C\n0.703379 0.964423 0.624994 C\n0.699724 0.964523 0.124780 C\n0.045950 0.070353 0.880618 O\n0.055057 0.070805 0.372905 O\n0.641051 0.112438 0.122446 O\n0.639014 0.108976 0.625848 O\n0.496550 0.148548 0.374583 O\n0.486658 0.155495 0.886365 O\n0.168408 0.309128 0.531261 O\n0.160950 0.309112 0.030883 O\n0.179419 0.309059 0.218242 O\n0.177260 0.310022 0.718371 O\n0.818438 0.422581 0.373051 O\n0.822005 0.422520 0.871863 O\n0.594023 0.429011 0.623636 O\n0.593534 0.423239 0.119253 O\n0.403817 0.571593 0.373109 O\n0.404562 0.573453 0.876082 O\n0.184292 0.577688 0.127071 O\n0.178571 0.578075 0.625335 O\n0.829869 0.692849 0.465947 O\n0.823996 0.689221 0.280053 O\n0.827960 0.691267 0.784444 O\n0.830779 0.688925 0.969971 O\n0.503872 0.853959 0.126454 O\n0.513555 0.848071 0.623852 O\n0.361110 0.889194 0.375105 O\n0.362385 0.895547 0.875400 O\n0.945823 0.930229 0.125663 O\n0.951787 0.930656 0.625505 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.799213269329041,
"density_atomic": 0.09460219144782626,
"volume": 549.6701419298341,
"volume_molar": 6.365751858212768,
"formula_full": "Li12 Fe4 P4 C4 O28",
"formula_reduced": "Li3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -375.50239645,
"energy_per_atom": -7.221199931730769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.24239645,
"band_gap": 3.747500000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.527000Z",
"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-1228889",
"created_at": "2022-09-04T14:46:26.264739Z",
"structure_string": "Ba8 Cd4 Ge40\n1.0\n7.793041 -7.795627 0.000000\n7.793041 7.795627 0.000000\n0.000000 0.000000 10.955655\nBa Cd Ge\n8 4 40\ndirect\n0.500435 0.999366 0.250000 Ba\n0.999366 0.500435 0.750000 Ba\n0.755247 0.503012 0.250000 Ba\n0.503012 0.755247 0.750000 Ba\n0.997354 0.997354 0.500000 Ba\n0.245105 0.502825 0.250000 Ba\n0.502825 0.245105 0.750000 Ba\n0.997354 0.997354 0.000000 Ba\n0.499799 0.499799 0.500000 Cd\n0.249573 0.000080 0.750000 Cd\n0.000080 0.249573 0.250000 Cd\n0.499799 0.499799 0.000000 Cd\n0.499883 0.698104 0.364500 Ge\n0.621221 0.000120 0.571424 Ge\n0.820741 0.879426 0.250000 Ge\n0.499863 0.302210 0.135545 Ge\n0.389167 0.000065 0.950510 Ge\n0.199785 0.110689 0.250000 Ge\n0.499863 0.302210 0.364455 Ge\n0.389167 0.000065 0.549490 Ge\n0.499883 0.698104 0.135500 Ge\n0.621221 0.000120 0.928576 Ge\n0.799706 0.110663 0.250000 Ge\n0.178627 0.879239 0.250000 Ge\n0.698104 0.499883 0.864500 Ge\n0.000120 0.621221 0.071424 Ge\n0.879426 0.820741 0.750000 Ge\n0.302210 0.499863 0.635545 Ge\n0.000065 0.389167 0.450510 Ge\n0.110689 0.199785 0.750000 Ge\n0.302210 0.499863 0.864455 Ge\n0.000065 0.389167 0.049490 Ge\n0.698104 0.499883 0.635500 Ge\n0.000120 0.621221 0.428576 Ge\n0.110663 0.799706 0.750000 Ge\n0.879239 0.178627 0.750000 Ge\n0.684943 0.820427 0.433045 Ge\n0.316706 0.184280 0.066619 Ge\n0.316706 0.184280 0.433381 Ge\n0.684943 0.820427 0.066955 Ge\n0.681780 0.180983 0.063436 Ge\n0.313797 0.817041 0.429923 Ge\n0.313797 0.817041 0.070077 Ge\n0.681780 0.180983 0.436564 Ge\n0.820427 0.684943 0.933045 Ge\n0.184280 0.316706 0.566619 Ge\n0.184280 0.316706 0.933381 Ge\n0.820427 0.684943 0.566955 Ge\n0.180983 0.681780 0.563436 Ge\n0.817041 0.313797 0.929923 Ge\n0.817041 0.313797 0.570077 Ge\n0.180983 0.681780 0.936564 Ge\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Ge"
],
"chemical_system": "Ba-Cd-Ge",
"density": 5.5559624708868665,
"density_atomic": 0.03906402490341141,
"volume": 1331.1480352721899,
"volume_molar": 15.41607854001264,
"formula_full": "Ba8 Cd4 Ge40",
"formula_reduced": "Ba2CdGe10",
"formula_anonymous": "AB2C10",
"energy": -212.48928041,
"energy_per_atom": -4.086332315576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.48928041,
"band_gap": 0.0598999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.990000Z",
"spacegroup": 40
},
{
"id": "mp-555687",
"created_at": "2022-09-04T14:46:30.202961Z",
"structure_string": "Na8 Dy4 Mo4 P4 O32\n1.0\n-3.478918 6.109590 9.104140\n3.478918 -6.109590 9.104140\n3.478918 6.109590 -9.104140\nNa Dy Mo P O\n8 4 4 4 32\ndirect\n0.709338 0.643357 0.046189 Na\n0.597168 0.143357 0.434019 Na\n0.209338 0.163149 0.065981 Na\n0.097168 0.663149 0.453811 Na\n0.902832 0.336851 0.546189 Na\n0.790662 0.836851 0.934019 Na\n0.290662 0.356643 0.953811 Na\n0.402832 0.856643 0.565981 Na\n0.677917 0.750000 0.427917 Dy\n0.322083 0.250000 0.572083 Dy\n0.177917 0.750000 0.927917 Dy\n0.822083 0.250000 0.072083 Dy\n0.427994 0.677994 0.750000 Mo\n0.072006 0.822006 0.250000 Mo\n0.572006 0.322006 0.250000 Mo\n0.927994 0.177994 0.750000 Mo\n0.569165 0.250000 0.819165 P\n0.430835 0.750000 0.180835 P\n0.930835 0.750000 0.680835 P\n0.069165 0.250000 0.319165 P\n0.640355 0.067555 0.723980 O\n0.438544 0.694721 0.269331 O\n0.561456 0.305279 0.730669 O\n0.846416 0.911568 0.515811 O\n0.938544 0.669212 0.743823 O\n0.656425 0.432445 0.072800 O\n0.862098 0.273247 0.671691 O\n0.140355 0.416374 0.572800 O\n0.061456 0.330788 0.256177 O\n0.156425 0.083626 0.223980 O\n0.653584 0.169394 0.065151 O\n0.895757 0.330606 0.984189 O\n0.425390 0.194721 0.756177 O\n0.362098 0.690407 0.588850 O\n0.843575 0.916374 0.776020 O\n0.346416 0.830606 0.934849 O\n0.137902 0.726753 0.328309 O\n0.574610 0.805279 0.243823 O\n0.343575 0.567555 0.927200 O\n0.104243 0.669394 0.015811 O\n0.859645 0.583626 0.427200 O\n0.898443 0.809593 0.171691 O\n0.074610 0.830788 0.769331 O\n0.398443 0.226753 0.088850 O\n0.637902 0.309593 0.411150 O\n0.604243 0.588432 0.434849 O\n0.101557 0.190407 0.828309 O\n0.925390 0.169212 0.230669 O\n0.395757 0.411568 0.565151 O\n0.359645 0.932445 0.276020 O\n0.601557 0.773247 0.911150 O\n0.153584 0.088432 0.484189 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Dy",
"Mo",
"P",
"O"
],
"chemical_system": "Dy-Mo-Na-O-P",
"density": 3.976483301255593,
"density_atomic": 0.06718126322529061,
"volume": 774.0253383688151,
"volume_molar": 8.964018345122373,
"formula_full": "Na8 Dy4 Mo4 P4 O32",
"formula_reduced": "Na2DyMoPO8",
"formula_anonymous": "ABCD2E8",
"energy": -396.65003427,
"energy_per_atom": -7.627885274423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.85803427,
"band_gap": 4.1408,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0058909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.216000Z",
"spacegroup": 73
},
{
"id": "mp-1046160",
"created_at": "2022-09-04T14:46:30.575554Z",
"structure_string": "Ta8 Zn8 Co4 O32\n1.0\n-5.298952 5.669943 -1.735874\n0.042700 0.000692 10.102295\n5.272842 5.676468 -1.745349\nTa Zn Co O\n8 8 4 32\ndirect\n0.769204 0.227506 0.500391 Ta\n0.268802 0.227665 0.000846 Ta\n0.638328 0.771527 0.404374 Ta\n0.138065 0.771522 0.904490 Ta\n0.231274 0.771168 0.497293 Ta\n0.731137 0.771436 0.997551 Ta\n0.362077 0.227394 0.593720 Ta\n0.861935 0.227100 0.093455 Ta\n0.833122 0.563681 0.602471 Zn\n0.333078 0.563885 0.102480 Zn\n0.071127 0.435836 0.799576 Zn\n0.571241 0.435613 0.299643 Zn\n0.167151 0.434966 0.395756 Zn\n0.667208 0.435190 0.895794 Zn\n0.929127 0.563227 0.198469 Zn\n0.429099 0.563059 0.698543 Zn\n0.444814 0.999568 0.196088 Co\n0.054805 0.999131 0.302409 Co\n0.945431 0.999494 0.694585 Co\n0.554542 0.999392 0.803252 Co\n0.057002 0.137452 0.126685 O\n0.556808 0.136690 0.625603 O\n0.808753 0.861836 0.237934 O\n0.308423 0.861991 0.737575 O\n0.943249 0.862002 0.872174 O\n0.442925 0.861373 0.370746 O\n0.191618 0.136975 0.760571 O\n0.691720 0.136838 0.260173 O\n0.922435 0.115220 0.508837 O\n0.421377 0.114844 0.009961 O\n0.702635 0.883817 0.614063 O\n0.201914 0.882442 0.115001 O\n0.078040 0.883338 0.488604 O\n0.578505 0.884147 0.989089 O\n0.296473 0.116610 0.383570 O\n0.797509 0.115137 0.883643 O\n0.923821 0.353485 0.354483 O\n0.423988 0.353328 0.854289 O\n0.429215 0.645906 0.496451 O\n0.928808 0.645586 0.996184 O\n0.571393 0.353197 0.501860 O\n0.071200 0.353140 0.001646 O\n0.076490 0.645374 0.643859 O\n0.576484 0.645411 0.143662 O\n0.241852 0.385711 0.599496 O\n0.741814 0.385524 0.099367 O\n0.157444 0.612942 0.297952 O\n0.657572 0.613374 0.797878 O\n0.758571 0.613418 0.398798 O\n0.258531 0.613401 0.898816 O\n0.842628 0.385452 0.700373 O\n0.342869 0.385814 0.200264 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ta",
"Zn",
"Co",
"O"
],
"chemical_system": "Co-O-Ta-Zn",
"density": 7.450425936974258,
"density_atomic": 0.08582129201343444,
"volume": 605.910244183459,
"volume_molar": 7.017070727689925,
"formula_full": "Ta8 Zn8 Co4 O32",
"formula_reduced": "Ta2Zn2CoO8",
"formula_anonymous": "AB2C2D8",
"energy": -424.00281121,
"energy_per_atom": -8.153900215576924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.46681121,
"band_gap": 2.7667,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.483000Z",
"spacegroup": 15
},
{
"id": "mp-757082",
"created_at": "2022-09-04T14:46:25.645747Z",
"structure_string": "Li4 Si12 Bi4 O32\n1.0\n6.491922 4.098285 0.000000\n-6.491922 4.098285 0.000000\n0.000000 1.776795 13.363323\nLi Si Bi O\n4 12 4 32\ndirect\n0.369959 0.053597 0.817130 Li\n0.053597 0.369959 0.317130 Li\n0.946403 0.630041 0.682870 Li\n0.630041 0.946403 0.182870 Li\n0.642696 0.849573 0.822694 Si\n0.951879 0.745153 0.904592 Si\n0.326497 0.417988 0.885802 Si\n0.582012 0.673503 0.614198 Si\n0.254847 0.048121 0.595408 Si\n0.849573 0.642696 0.322694 Si\n0.150427 0.357304 0.677306 Si\n0.745153 0.951879 0.404592 Si\n0.417988 0.326497 0.385802 Si\n0.048121 0.254847 0.095408 Si\n0.673503 0.582012 0.114198 Si\n0.357304 0.150427 0.177306 Si\n0.711932 0.274619 0.566849 Bi\n0.725381 0.288068 0.933151 Bi\n0.274619 0.711932 0.066849 Bi\n0.288068 0.725381 0.433151 Bi\n0.174928 0.868288 0.919663 O\n0.456875 0.655782 0.882798 O\n0.432062 0.093537 0.666422 O\n0.645122 0.810057 0.705372 O\n0.612692 0.041603 0.840579 O\n0.457681 0.301083 0.888104 O\n0.846998 0.879857 0.864546 O\n0.655782 0.456875 0.382798 O\n0.868288 0.174928 0.419663 O\n0.698917 0.542319 0.611896 O\n0.120143 0.153002 0.635454 O\n0.093537 0.432062 0.166422 O\n0.810057 0.645122 0.205372 O\n0.958397 0.387308 0.659421 O\n0.379328 0.172423 0.485466 O\n0.620672 0.827577 0.514534 O\n0.041603 0.612692 0.340579 O\n0.906463 0.567938 0.833578 O\n0.189943 0.354878 0.794628 O\n0.879857 0.846998 0.364546 O\n0.301083 0.457681 0.388104 O\n0.131712 0.825072 0.580337 O\n0.344218 0.543125 0.617202 O\n0.153002 0.120143 0.135454 O\n0.542319 0.698917 0.111896 O\n0.387308 0.958397 0.159421 O\n0.172423 0.379328 0.985466 O\n0.827577 0.620672 0.014534 O\n0.354878 0.189943 0.294628 O\n0.567938 0.906463 0.333578 O\n0.543125 0.344218 0.117202 O\n0.825072 0.131712 0.080337 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 3.999526300216743,
"density_atomic": 0.07312795565628942,
"volume": 711.0823697083306,
"volume_molar": 8.235073312188321,
"formula_full": "Li4 Si12 Bi4 O32",
"formula_reduced": "LiSi3BiO8",
"formula_anonymous": "ABC3D8",
"energy": -393.18159129,
"energy_per_atom": -7.561184447884615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.19759129,
"band_gap": 3.5281,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.082000Z",
"spacegroup": 15
},
{
"id": "mp-1211570",
"created_at": "2022-09-04T14:46:33.831516Z",
"structure_string": "Nd4 P8 H8 W8 O24\n1.0\n6.676940 0.000000 0.000000\n0.000000 7.217435 0.000000\n0.000000 0.000000 19.197516\nNd P H W O\n4 8 8 8 24\ndirect\n0.137192 0.069483 0.242811 Nd\n0.362808 0.930517 0.742811 Nd\n0.862808 0.569483 0.257189 Nd\n0.637192 0.430517 0.757189 Nd\n0.071412 0.339342 0.407207 P\n0.428588 0.660658 0.907207 P\n0.928588 0.839342 0.092793 P\n0.571412 0.160658 0.592793 P\n0.325849 0.577830 0.237350 P\n0.174151 0.422170 0.737350 P\n0.674151 0.077830 0.262650 P\n0.825849 0.922170 0.762650 P\n0.271029 0.401601 0.400243 H\n0.228971 0.598399 0.900243 H\n0.728971 0.901601 0.099757 H\n0.771029 0.098399 0.599757 H\n0.628220 0.108903 0.334006 H\n0.871780 0.891097 0.834006 H\n0.371780 0.608903 0.165994 H\n0.128220 0.391097 0.665994 H\n0.990577 0.406060 0.053249 W\n0.509423 0.593940 0.553249 W\n0.009423 0.906060 0.446751 W\n0.490577 0.093940 0.946751 W\n0.495188 0.429290 0.047795 W\n0.004812 0.570710 0.547795 W\n0.504812 0.929290 0.452205 W\n0.995188 0.070710 0.952205 W\n0.064728 0.142162 0.372027 O\n0.435272 0.857838 0.872027 O\n0.935272 0.642162 0.127973 O\n0.564728 0.357838 0.627973 O\n0.026150 0.323723 0.485503 O\n0.473850 0.676277 0.985503 O\n0.973850 0.823723 0.014497 O\n0.526150 0.176277 0.514497 O\n0.190460 0.739536 0.262461 O\n0.309540 0.260464 0.762461 O\n0.809540 0.239536 0.237539 O\n0.690460 0.760464 0.737539 O\n0.434835 0.024016 0.631310 O\n0.065165 0.975984 0.131310 O\n0.565165 0.524016 0.868690 O\n0.934835 0.475984 0.368690 O\n0.479765 0.057286 0.222571 O\n0.020235 0.942714 0.722571 O\n0.520235 0.557286 0.277429 O\n0.979765 0.442714 0.777429 O\n0.190589 0.402524 0.238883 O\n0.309411 0.597476 0.738883 O\n0.809411 0.902524 0.261117 O\n0.690589 0.097476 0.761117 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Nd",
"P",
"H",
"W",
"O"
],
"chemical_system": "H-Nd-O-P-W",
"density": 4.823880884163483,
"density_atomic": 0.056207976448084146,
"volume": 925.135599713845,
"volume_molar": 10.71403231454575,
"formula_full": "Nd4 P8 H8 W8 O24",
"formula_reduced": "NdP2H2(WO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -385.82399402,
"energy_per_atom": -7.419692192692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.39999402,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.9639415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.140000Z",
"spacegroup": 19
}
]
}