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=energy&page=1730",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=1728",
"results": [
{
"id": "mp-1200210",
"created_at": "2022-09-04T14:43:59.466026Z",
"structure_string": "Ba4 V8 Se4 O32\n1.0\n5.461629 0.000000 0.000000\n0.000000 9.235760 0.000000\n0.000000 0.000000 14.192030\nBa V Se O\n4 8 4 32\ndirect\n0.250000 0.304040 0.577062 Ba\n0.250000 0.195960 0.077062 Ba\n0.750000 0.695960 0.422938 Ba\n0.750000 0.804040 0.922938 Ba\n0.250000 0.068025 0.786305 V\n0.250000 0.431975 0.286305 V\n0.750000 0.931975 0.213695 V\n0.750000 0.568025 0.713695 V\n0.250000 0.475345 0.840095 V\n0.250000 0.024655 0.340095 V\n0.750000 0.524655 0.159905 V\n0.750000 0.975345 0.659905 V\n0.250000 0.721038 0.601843 Se\n0.250000 0.778962 0.101843 Se\n0.750000 0.278962 0.398157 Se\n0.750000 0.221038 0.898157 Se\n0.250000 0.893664 0.802000 O\n0.250000 0.606336 0.302000 O\n0.750000 0.106336 0.198000 O\n0.750000 0.393664 0.698000 O\n0.487096 0.084980 0.691845 O\n0.012904 0.415020 0.191845 O\n0.987096 0.915020 0.308155 O\n0.512904 0.584980 0.808155 O\n0.512904 0.915020 0.308155 O\n0.987096 0.584980 0.808155 O\n0.012904 0.084980 0.691845 O\n0.487096 0.415020 0.191845 O\n0.502756 0.096430 0.888772 O\n0.997244 0.403570 0.388772 O\n0.002756 0.903570 0.111228 O\n0.497244 0.596430 0.611228 O\n0.497244 0.903570 0.111228 O\n0.002756 0.596430 0.611228 O\n0.997244 0.096430 0.888772 O\n0.502756 0.403570 0.388772 O\n0.250000 0.318734 0.775563 O\n0.250000 0.181266 0.275563 O\n0.750000 0.681266 0.224437 O\n0.750000 0.818734 0.724437 O\n0.250000 0.426254 0.953181 O\n0.250000 0.073746 0.453181 O\n0.750000 0.573746 0.046819 O\n0.750000 0.926254 0.546819 O\n0.250000 0.763505 0.984086 O\n0.250000 0.736495 0.484086 O\n0.750000 0.236495 0.015914 O\n0.750000 0.263505 0.515914 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"V",
"Se",
"O"
],
"chemical_system": "Ba-O-Se-V",
"density": 4.139667184937439,
"density_atomic": 0.06705047860082687,
"volume": 715.8785589847835,
"volume_molar": 8.981503019317351,
"formula_full": "Ba4 V8 Se4 O32",
"formula_reduced": "BaV2SeO8",
"formula_anonymous": "ABC2D8",
"energy": -363.82912125,
"energy_per_atom": -7.579773359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.24512125,
"band_gap": 2.0881000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.296000Z",
"spacegroup": 62
},
{
"id": "mp-1134064",
"created_at": "2022-09-04T14:43:18.092019Z",
"structure_string": "Be6 Fe8 Si6 Te2 O24\n1.0\n8.431859 0.018457 -0.037165\n0.018452 8.454547 -0.024665\n-0.037171 -0.024695 8.446719\nBe Fe Si Te O\n6 8 6 2 24\ndirect\n0.999089 0.750047 0.502416 Be\n0.250925 0.501696 0.001136 Be\n0.499956 0.000161 0.749563 Be\n0.498346 0.000929 0.249262 Be\n0.999446 0.250352 0.500186 Be\n0.750979 0.499302 0.997828 Be\n0.817184 0.809989 0.184313 Fe\n0.683285 0.310378 0.314259 Fe\n0.186053 0.808799 0.817424 Fe\n0.810665 0.184808 0.815666 Fe\n0.309180 0.682218 0.313152 Fe\n0.682475 0.690212 0.686671 Fe\n0.184367 0.184348 0.190878 Fe\n0.319325 0.310607 0.687403 Fe\n0.001705 0.498204 0.249815 Si\n0.500400 0.251843 0.000903 Si\n0.501542 0.751917 0.999564 Si\n0.999043 0.499548 0.749064 Si\n0.750176 0.001437 0.500605 Si\n0.249545 0.997560 0.498060 Si\n0.499236 0.499804 0.499985 Te\n0.999957 0.999331 0.000219 Te\n0.423598 0.857152 0.854268 O\n0.357626 0.359926 0.921910 O\n0.148756 0.423382 0.145767 O\n0.644937 0.643996 0.922669 O\n0.146229 0.854998 0.578037 O\n0.855991 0.146134 0.577733 O\n0.921825 0.645545 0.645723 O\n0.855099 0.421705 0.852907 O\n0.358440 0.077824 0.639823 O\n0.855381 0.857209 0.422564 O\n0.141055 0.577357 0.859550 O\n0.643987 0.923982 0.643312 O\n0.078709 0.356756 0.643282 O\n0.422584 0.147737 0.144101 O\n0.576515 0.143018 0.857774 O\n0.354116 0.922104 0.351955 O\n0.076207 0.641813 0.359641 O\n0.140211 0.140831 0.422476 O\n0.646156 0.357580 0.077034 O\n0.860515 0.577169 0.139705 O\n0.922797 0.354764 0.352714 O\n0.357303 0.647505 0.076474 O\n0.639985 0.078665 0.358903 O\n0.579099 0.859356 0.143308 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Be",
"Fe",
"Si",
"Te",
"O"
],
"chemical_system": "Be-Fe-O-Si-Te",
"density": 3.6086585959772766,
"density_atomic": 0.07639594114273716,
"volume": 602.1262296390094,
"volume_molar": 7.882801978639562,
"formula_full": "Be6 Fe8 Si6 Te2 O24",
"formula_reduced": "Be3Fe4Si3TeO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -363.81934118,
"energy_per_atom": -7.909116112608695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.43934118,
"band_gap": 3.2723,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.999819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.846000Z",
"spacegroup": 9
},
{
"id": "mp-768078",
"created_at": "2022-09-04T14:40:35.818785Z",
"structure_string": "Cr8 Si8 O26\n1.0\n6.978757 0.000000 0.000000\n1.426275 7.646843 0.000000\n1.279244 3.635379 9.176351\nCr Si O\n8 8 26\ndirect\n0.571850 0.197947 0.992582 Cr\n0.925438 0.806866 0.008683 Cr\n0.062262 0.559125 0.620091 Cr\n0.562255 0.548732 0.628123 Cr\n0.437745 0.451268 0.371877 Cr\n0.937738 0.440875 0.379909 Cr\n0.074562 0.193134 0.991317 Cr\n0.428150 0.802053 0.007418 Cr\n0.262414 0.579652 0.833083 Si\n0.716722 0.855488 0.718500 Si\n0.369343 0.147285 0.711033 Si\n0.927738 0.165544 0.701496 Si\n0.072262 0.834456 0.298504 Si\n0.630657 0.852715 0.288967 Si\n0.283278 0.144512 0.281500 Si\n0.737586 0.420348 0.166917 Si\n0.090716 0.449767 0.846866 O\n0.197055 0.722115 0.922443 O\n0.490152 0.464143 0.850381 O\n0.742827 0.767984 0.893415 O\n0.354797 0.103271 0.889131 O\n0.897759 0.102008 0.879929 O\n0.448353 0.342765 0.602515 O\n0.843291 0.388013 0.607262 O\n0.285833 0.679512 0.651119 O\n0.750756 0.705607 0.640264 O\n0.157156 0.164094 0.658472 O\n0.492698 0.961392 0.690174 O\n0.856258 0.020825 0.644735 O\n0.143742 0.979175 0.355265 O\n0.507302 0.038608 0.309826 O\n0.842844 0.835906 0.341528 O\n0.249244 0.294393 0.359736 O\n0.714167 0.320488 0.348881 O\n0.156709 0.611987 0.392738 O\n0.551647 0.657235 0.397485 O\n0.102241 0.897992 0.120071 O\n0.645203 0.896729 0.110869 O\n0.257173 0.232016 0.106585 O\n0.509848 0.535857 0.149619 O\n0.802945 0.277885 0.077557 O\n0.909284 0.550233 0.153134 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-O-Si",
"density": 3.582982826564168,
"density_atomic": 0.08576676375267937,
"volume": 489.7001841075986,
"volume_molar": 7.021531997366366,
"formula_full": "Cr8 Si8 O26",
"formula_reduced": "Cr4Si4O13",
"formula_anonymous": "A4B4C13",
"energy": -363.81032559,
"energy_per_atom": -8.662150609285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.95632559,
"band_gap": 1.1174000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.999728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.204000Z",
"spacegroup": 2
},
{
"id": "mp-1176765",
"created_at": "2022-09-04T14:47:14.255153Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.702686 0.000000 0.000000\n0.000000 10.389590 0.000000\n0.000000 5.177042 9.155931\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.250000 0.905014 0.175366 Na\n0.009986 0.262261 0.990961 Na\n0.490014 0.262261 0.990961 Na\n0.999171 0.737598 0.504341 Na\n0.500829 0.737598 0.504341 Na\n0.509986 0.737739 0.009039 Na\n0.990014 0.737739 0.009039 Na\n0.499171 0.262402 0.495659 Na\n0.000829 0.262402 0.495659 Na\n0.750000 0.094986 0.824634 Na\n0.750000 0.538031 0.820355 Mn\n0.750000 0.039530 0.317169 Mn\n0.250000 0.461969 0.179645 Mn\n0.250000 0.960470 0.682831 Mn\n0.250000 0.609235 0.810652 P\n0.250000 0.108909 0.310454 P\n0.750000 0.390765 0.189348 P\n0.750000 0.891091 0.689546 P\n0.750000 0.414591 0.654564 C\n0.750000 0.924687 0.141623 C\n0.250000 0.585409 0.345436 C\n0.250000 0.075313 0.858377 C\n0.250000 0.663010 0.409058 O\n0.250000 0.137842 0.937627 O\n0.750000 0.345105 0.799652 O\n0.750000 0.849796 0.284234 O\n0.750000 0.556749 0.590455 O\n0.750000 0.068844 0.080701 O\n0.061411 0.524386 0.806368 O\n0.438589 0.524386 0.806368 O\n0.065289 0.023483 0.300374 O\n0.434711 0.023483 0.300374 O\n0.250000 0.269154 0.172961 O\n0.750000 0.374305 0.050627 O\n0.250000 0.767415 0.671450 O\n0.750000 0.876783 0.550118 O\n0.250000 0.625695 0.949373 O\n0.750000 0.730846 0.827039 O\n0.250000 0.123217 0.449882 O\n0.750000 0.232585 0.328550 O\n0.561411 0.475614 0.193632 O\n0.938589 0.475614 0.193632 O\n0.565289 0.976517 0.699626 O\n0.934711 0.976517 0.699626 O\n0.250000 0.443251 0.409545 O\n0.250000 0.931156 0.919299 O\n0.250000 0.654895 0.200348 O\n0.250000 0.150204 0.715766 O\n0.750000 0.336990 0.590942 O\n0.750000 0.862158 0.062373 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.785536728750477,
"density_atomic": 0.07841880305578686,
"volume": 637.6021827881023,
"volume_molar": 7.679460187266402,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -363.80520234,
"energy_per_atom": -7.2761040468,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.89720234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0054213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.924000Z",
"spacegroup": 11
},
{
"id": "mp-1245307",
"created_at": "2022-09-04T14:40:11.239257Z",
"structure_string": "Al100\n1.0\n12.153519 0.100314 0.547480\n0.104362 12.174805 -0.268294\n0.555563 -0.275799 11.972385\nAl\n100\ndirect\n0.188257 0.892714 0.249337 Al\n0.245212 0.099107 0.173538 Al\n0.860240 0.458646 0.507826 Al\n0.704840 0.777073 0.812432 Al\n0.040338 0.300769 0.766166 Al\n0.797774 0.490674 0.044276 Al\n0.990660 0.471922 0.174093 Al\n0.435545 0.304283 0.632529 Al\n0.942220 0.677847 0.089502 Al\n0.234667 0.165153 0.951660 Al\n0.417502 0.271735 0.869739 Al\n0.520074 0.619094 0.315107 Al\n0.660223 0.935370 0.638127 Al\n0.081389 0.483431 0.416264 Al\n0.091117 0.016523 0.024185 Al\n0.816707 0.295863 0.910998 Al\n0.105778 0.672513 0.256325 Al\n0.368855 0.279310 0.095403 Al\n0.770887 0.075281 0.217687 Al\n0.151968 0.282093 0.298721 Al\n0.734232 0.655370 0.202167 Al\n0.556505 0.893752 0.958253 Al\n0.148568 0.878710 0.842379 Al\n0.307096 0.410794 0.413592 Al\n0.926254 0.323782 0.332043 Al\n0.999460 0.512900 0.683625 Al\n0.774415 0.857734 0.281677 Al\n0.112195 0.070087 0.396348 Al\n0.721609 0.256291 0.408864 Al\n0.231919 0.419766 0.851493 Al\n0.191612 0.625137 0.602846 Al\n0.377413 0.911627 0.120899 Al\n0.603731 0.240531 0.218661 Al\n0.006164 0.766216 0.703781 Al\n0.350158 0.681820 0.138854 Al\n0.580036 0.572239 0.079595 Al\n0.445799 0.085299 0.998799 Al\n0.631056 0.277509 0.796084 Al\n0.003683 0.458409 0.934404 Al\n0.995567 0.133573 0.209059 Al\n0.220188 0.017675 0.605201 Al\n0.388699 0.221423 0.301654 Al\n0.334940 0.799887 0.925399 Al\n0.940605 0.846045 0.918772 Al\n0.285071 0.819064 0.673123 Al\n0.866417 0.063890 0.924717 Al\n0.288384 0.631495 0.381162 Al\n0.533583 0.384438 0.419087 Al\n0.816940 0.816361 0.505744 Al\n0.105643 0.650658 0.852396 Al\n0.891964 0.103050 0.435975 Al\n0.331572 0.024027 0.378352 Al\n0.015054 0.692558 0.492513 Al\n0.241407 0.479213 0.220682 Al\n0.492744 0.830266 0.742302 Al\n0.587920 0.631616 0.672907 Al\n0.598585 0.346179 0.017217 Al\n0.486083 0.461711 0.788145 Al\n0.197386 0.829393 0.468881 Al\n0.450471 0.943770 0.542714 Al\n0.936124 0.914682 0.140892 Al\n0.824136 0.280410 0.136686 Al\n0.386445 0.483007 0.005573 Al\n0.834610 0.347119 0.694861 Al\n0.513613 0.662523 0.902352 Al\n0.505469 0.106219 0.708510 Al\n0.437580 0.715042 0.532854 Al\n0.562959 0.794890 0.168573 Al\n0.009630 0.946455 0.566560 Al\n0.080237 0.081106 0.800893 Al\n0.257639 0.205349 0.729106 Al\n0.160919 0.349043 0.066022 Al\n0.648576 0.408541 0.604440 Al\n0.849510 0.933691 0.736180 Al\n0.750733 0.828128 0.042453 Al\n0.536626 0.023599 0.241892 Al\n0.677704 0.019121 0.424113 Al\n0.873617 0.635279 0.870597 Al\n0.407118 0.512305 0.583920 Al\n0.174150 0.574335 0.038573 Al\n0.254719 0.212058 0.499306 Al\n0.134839 0.795033 0.054816 Al\n0.502831 0.154288 0.471984 Al\n0.324942 0.619475 0.784380 Al\n0.816279 0.641757 0.646227 Al\n0.711644 0.158038 0.609831 Al\n0.917244 0.135843 0.671863 Al\n0.339710 0.999364 0.813568 Al\n0.716681 0.442044 0.270561 Al\n0.682007 0.589266 0.458880 Al\n0.888514 0.616738 0.338861 Al\n0.007127 0.224516 0.988341 Al\n0.028299 0.281862 0.526605 Al\n0.609988 0.803398 0.424836 Al\n0.663982 0.112619 0.021149 Al\n0.468954 0.429257 0.215426 Al\n0.696224 0.506226 0.841830 Al\n0.984892 0.868047 0.353800 Al\n0.200551 0.401122 0.624559 Al\n0.398487 0.818831 0.331264 Al\n",
"nsites": 100,
"nelements": 1,
"elements": [
"Al"
],
"chemical_system": "Al",
"density": 2.5359413021109067,
"density_atomic": 0.05660090668694175,
"volume": 1766.7561502697754,
"volume_molar": 10.6396542255203,
"formula_full": "Al100",
"formula_reduced": "Al",
"formula_anonymous": "A",
"energy": -363.80262889,
"energy_per_atom": -3.6380262889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.80262889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.663000Z",
"spacegroup": 1
},
{
"id": "mp-768003",
"created_at": "2022-09-04T14:47:02.893166Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.617766 0.000000 0.000000\n0.000000 9.073570 0.000000\n0.000000 0.138506 10.589597\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.250000 0.078505 0.380882 Na\n0.006509 0.255801 0.631458 Na\n0.493491 0.255801 0.631458 Na\n0.999376 0.237580 0.113817 Na\n0.500624 0.237580 0.113817 Na\n0.499376 0.762420 0.886183 Na\n0.000624 0.762420 0.886183 Na\n0.506509 0.744199 0.368542 Na\n0.993491 0.744199 0.368542 Na\n0.750000 0.921495 0.619118 Na\n0.750000 0.358027 0.889311 Mn\n0.750000 0.355104 0.388058 Mn\n0.250000 0.644896 0.611942 Mn\n0.250000 0.641973 0.110689 Mn\n0.250000 0.423926 0.851533 P\n0.250000 0.419502 0.349932 P\n0.750000 0.580498 0.650068 P\n0.750000 0.576074 0.148467 P\n0.750000 0.070176 0.858768 C\n0.750000 0.065865 0.370081 C\n0.250000 0.934135 0.629919 C\n0.250000 0.929824 0.141232 C\n0.250000 0.075473 0.625229 O\n0.250000 0.070109 0.145505 O\n0.750000 0.142103 0.965920 O\n0.750000 0.137487 0.478067 O\n0.750000 0.150964 0.756031 O\n0.750000 0.144042 0.266993 O\n0.060412 0.332916 0.890696 O\n0.439588 0.332916 0.890696 O\n0.065061 0.323716 0.386548 O\n0.434939 0.323716 0.386548 O\n0.250000 0.442368 0.704402 O\n0.750000 0.429904 0.584189 O\n0.250000 0.445107 0.202056 O\n0.750000 0.422220 0.086915 O\n0.250000 0.577780 0.913085 O\n0.750000 0.554893 0.797944 O\n0.250000 0.570096 0.415811 O\n0.750000 0.557632 0.295598 O\n0.565061 0.676284 0.613452 O\n0.934939 0.676284 0.613452 O\n0.560412 0.667084 0.109304 O\n0.939588 0.667084 0.109304 O\n0.250000 0.855958 0.733007 O\n0.250000 0.849036 0.243969 O\n0.250000 0.862513 0.521933 O\n0.250000 0.857897 0.034080 O\n0.750000 0.929891 0.854495 O\n0.750000 0.924527 0.374771 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.7931203618438913,
"density_atomic": 0.07863229851031155,
"volume": 635.8710217970188,
"volume_molar": 7.65860959693335,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -363.79941663,
"energy_per_atom": -7.2759883326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.89141663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0008139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.772000Z",
"spacegroup": 11
},
{
"id": "mp-556968",
"created_at": "2022-09-04T14:41:05.305421Z",
"structure_string": "Rb8 Na24 Sn8 O32\n1.0\n-6.483256 6.483256 7.630935\n6.483256 -6.483256 7.630935\n6.483256 6.483256 -7.630935\nRb Na Sn O\n8 24 8 32\ndirect\n0.944972 0.939328 0.467070 Rb\n0.227902 0.194972 0.505644 Rb\n0.472258 0.477902 0.532930 Rb\n0.060672 0.527742 0.005644 Rb\n0.805028 0.310672 0.032930 Rb\n0.522098 0.055028 0.994356 Rb\n0.277742 0.772098 0.967070 Rb\n0.689328 0.722258 0.494356 Rb\n0.029782 0.658843 0.310397 Na\n0.667308 0.800593 0.860040 Na\n0.557268 0.917308 0.366715 Na\n0.408843 0.598446 0.129060 Na\n0.809447 0.442732 0.360040 Na\n0.840172 0.159991 0.363885 Na\n0.401554 0.530615 0.810397 Na\n0.909828 0.090009 0.136115 Na\n0.280615 0.970218 0.629060 Na\n0.192732 0.332692 0.133285 Na\n0.082692 0.449407 0.639960 Na\n0.840009 0.203894 0.680181 Na\n0.909991 0.046106 0.819819 Na\n0.796106 0.476287 0.636115 Na\n0.940553 0.807268 0.139960 Na\n0.953894 0.773713 0.863885 Na\n0.469385 0.279782 0.870940 Na\n0.199407 0.059447 0.866715 Na\n0.550593 0.190553 0.633285 Na\n0.720218 0.591157 0.189603 Na\n0.341157 0.651554 0.370940 Na\n0.348446 0.719385 0.689603 Na\n0.523713 0.159828 0.319819 Na\n0.226287 0.090172 0.180181 Na\n0.642614 0.856213 0.139488 Sn\n0.253126 0.892614 0.286402 Sn\n0.716725 0.503126 0.860512 Sn\n0.143787 0.283275 0.786402 Sn\n0.107386 0.393787 0.360512 Sn\n0.606213 0.966725 0.713598 Sn\n0.033275 0.746874 0.639488 Sn\n0.496874 0.357386 0.213598 Sn\n0.830437 0.941176 0.190273 O\n0.600088 0.372018 0.120610 O\n0.235954 0.162391 0.745122 O\n0.332731 0.759168 0.245122 O\n0.359836 0.169563 0.110740 O\n0.058824 0.249096 0.889260 O\n0.837609 0.582731 0.073563 O\n0.520522 0.399912 0.771931 O\n0.691176 0.000904 0.610740 O\n0.149912 0.877982 0.379390 O\n0.764473 0.019364 0.903799 O\n0.498591 0.770522 0.620610 O\n0.251409 0.479478 0.879390 O\n0.999096 0.609836 0.690273 O\n0.240832 0.485954 0.573563 O\n0.769364 0.365565 0.754891 O\n0.750904 0.640164 0.809727 O\n0.980636 0.884435 0.745109 O\n0.115565 0.860674 0.096201 O\n0.919563 0.308824 0.309727 O\n0.912391 0.667269 0.426437 O\n0.634435 0.389326 0.403799 O\n0.610674 0.014473 0.245109 O\n0.139326 0.235527 0.254891 O\n0.229478 0.850088 0.728069 O\n0.627982 0.748591 0.228069 O\n0.509168 0.764046 0.926437 O\n0.985527 0.230636 0.596201 O\n0.417269 0.490832 0.254878 O\n0.122018 0.501409 0.271931 O\n0.390164 0.080437 0.389260 O\n0.514046 0.087609 0.754878 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Sn",
"O"
],
"chemical_system": "Na-O-Rb-Sn",
"density": 3.490851259747979,
"density_atomic": 0.05611880435655688,
"volume": 1282.9924091493508,
"volume_molar": 10.73105678042903,
"formula_full": "Rb8 Na24 Sn8 O32",
"formula_reduced": "RbNa3SnO4",
"formula_anonymous": "ABC3D4",
"energy": -363.79190055,
"energy_per_atom": -5.0526652854166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.80790055,
"band_gap": 2.5699,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.200000Z",
"spacegroup": 88
},
{
"id": "mp-560407",
"created_at": "2022-09-04T14:42:50.728437Z",
"structure_string": "K4 Nb4 Si8 O28\n1.0\n8.877389 0.000000 0.000000\n0.000000 8.877389 0.000000\n0.000000 0.000000 8.274388\nK Nb Si O\n4 4 8 28\ndirect\n0.178073 0.678073 0.991883 K\n0.678073 0.821927 0.991883 K\n0.821927 0.321927 0.991883 K\n0.321927 0.178073 0.991883 K\n0.500000 0.500000 0.720473 Nb\n0.500000 0.500000 0.217738 Nb\n0.000000 0.000000 0.720473 Nb\n0.000000 0.000000 0.217738 Nb\n0.123855 0.376145 0.693030 Si\n0.876504 0.623496 0.302819 Si\n0.376504 0.876504 0.302819 Si\n0.623496 0.123496 0.302819 Si\n0.623855 0.123855 0.693030 Si\n0.376145 0.876145 0.693030 Si\n0.876145 0.623855 0.693030 Si\n0.123496 0.376504 0.302819 Si\n0.423488 0.711977 0.762928 O\n0.923632 0.787212 0.232695 O\n0.076512 0.211977 0.762928 O\n0.288023 0.423488 0.762928 O\n0.576368 0.287212 0.232695 O\n0.788023 0.076512 0.762928 O\n0.287212 0.423632 0.232695 O\n0.619781 0.119781 0.497847 O\n0.787212 0.076368 0.232695 O\n0.119781 0.380219 0.497847 O\n0.000000 0.500000 0.763844 O\n0.000000 0.500000 0.231564 O\n0.380219 0.880219 0.497847 O\n0.500000 0.000000 0.763844 O\n0.880219 0.619781 0.497847 O\n0.923488 0.788023 0.762928 O\n0.076368 0.212788 0.232695 O\n0.423632 0.712788 0.232695 O\n0.212788 0.923632 0.232695 O\n0.500000 0.000000 0.231564 O\n0.500000 0.500000 0.502632 O\n0.500000 0.500000 0.998900 O\n0.712788 0.576368 0.232695 O\n0.211977 0.923488 0.762928 O\n0.000000 0.000000 0.502632 O\n0.711977 0.576512 0.762928 O\n0.000000 0.000000 0.998900 O\n0.576512 0.288023 0.762928 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Nb",
"Si",
"O"
],
"chemical_system": "K-Nb-O-Si",
"density": 3.057539891969966,
"density_atomic": 0.06747552824350132,
"volume": 652.0882628916315,
"volume_molar": 8.924925697902932,
"formula_full": "K4 Nb4 Si8 O28",
"formula_reduced": "KNbSi2O7",
"formula_anonymous": "ABC2D7",
"energy": -363.7782506599999,
"energy_per_atom": -8.267687514999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.54225066,
"band_gap": 3.431,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007487,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.209000Z",
"spacegroup": 100
},
{
"id": "mp-707311",
"created_at": "2022-09-04T14:42:57.355398Z",
"structure_string": "Zn6 P6 H18 O30\n1.0\n6.510114 0.000000 0.000000\n1.123378 7.708679 0.000000\n1.735698 3.111007 11.835022\nZn P H O\n6 6 18 30\ndirect\n0.025406 0.062489 0.799949 Zn\n0.139033 0.670515 0.449524 Zn\n0.352052 0.885450 0.590776 Zn\n0.647948 0.114550 0.409224 Zn\n0.860967 0.329485 0.550476 Zn\n0.974594 0.937511 0.200051 Zn\n0.145551 0.130931 0.365368 P\n0.351658 0.290948 0.612200 P\n0.330665 0.690092 0.865037 P\n0.669335 0.309908 0.134963 P\n0.648342 0.709052 0.387800 P\n0.854449 0.869069 0.634632 P\n0.990764 0.214827 0.974055 H\n0.165658 0.510584 0.279998 H\n0.356740 0.051309 0.103856 H\n0.293952 0.289257 0.196603 H\n0.261798 0.989125 0.014278 H\n0.163078 0.312925 0.880639 H\n0.318522 0.662319 0.252582 H\n0.348747 0.423403 0.996119 H\n0.636921 0.498421 0.290937 H\n0.363079 0.501579 0.709063 H\n0.651253 0.576597 0.003881 H\n0.681478 0.337681 0.747418 H\n0.836922 0.687075 0.119361 H\n0.738202 0.010875 0.985722 H\n0.706048 0.710743 0.803397 H\n0.643260 0.948691 0.896144 H\n0.834342 0.489416 0.720002 H\n0.009236 0.785173 0.025945 H\n0.176133 0.301580 0.261668 O\n0.061898 0.815126 0.567962 O\n0.092175 0.203425 0.906892 O\n0.176585 0.635387 0.285239 O\n0.166901 0.408875 0.552436 O\n0.131478 0.967402 0.320599 O\n0.328102 0.095112 0.438053 O\n0.282954 0.955082 0.094923 O\n0.289296 0.100808 0.672946 O\n0.456730 0.287630 0.099914 O\n0.157061 0.830483 0.896512 O\n0.264105 0.498083 0.932906 O\n0.390309 0.367946 0.714540 O\n0.349578 0.690966 0.739018 O\n0.443675 0.711574 0.466971 O\n0.556325 0.288426 0.533029 O\n0.650422 0.309034 0.260982 O\n0.609691 0.632054 0.285460 O\n0.735895 0.501917 0.067094 O\n0.842939 0.169517 0.103488 O\n0.543270 0.712370 0.900086 O\n0.710704 0.899192 0.327054 O\n0.717046 0.044918 0.905077 O\n0.671898 0.904888 0.561947 O\n0.868522 0.032598 0.679401 O\n0.833099 0.591125 0.447564 O\n0.823415 0.364613 0.714761 O\n0.907825 0.796575 0.093108 O\n0.938102 0.184874 0.432038 O\n0.823867 0.698420 0.738332 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 3.0094964348200395,
"density_atomic": 0.10102145649169691,
"volume": 593.9332304611098,
"volume_molar": 5.961249193130539,
"formula_full": "Zn6 P6 H18 O30",
"formula_reduced": "ZnPH3O5",
"formula_anonymous": "ABC3D5",
"energy": -363.77600226,
"energy_per_atom": -6.062933371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.16600226,
"band_gap": 4.088,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001587,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.717000Z",
"spacegroup": 2
},
{
"id": "mp-1284693",
"created_at": "2022-09-04T14:43:57.012239Z",
"structure_string": "Sr12 Nb4 Co4 O28\n1.0\n-3.978992 3.979636 0.000005\n-3.979256 -3.979549 -0.000049\n0.000461 3.979998 21.480074\nSr Nb Co O\n12 4 4 28\ndirect\n0.654378 0.345446 0.691326 Sr\n0.403637 0.096358 0.192264 Sr\n0.154500 0.845389 0.691314 Sr\n0.904130 0.596119 0.191927 Sr\n0.591566 0.908386 0.816803 Sr\n0.341346 0.658922 0.317269 Sr\n0.091608 0.408509 0.816770 Sr\n0.841282 0.158707 0.317270 Sr\n0.509426 0.990489 0.980831 Sr\n0.259815 0.739886 0.480852 Sr\n0.009713 0.490669 0.980791 Sr\n0.759590 0.240211 0.480856 Sr\n0.701434 0.798362 0.597360 Nb\n0.450840 0.549399 0.098130 Nb\n0.201452 0.298336 0.597315 Nb\n0.950755 0.049312 0.098127 Nb\n0.302759 0.197081 0.394435 Co\n0.053019 0.946894 0.893745 Co\n0.553238 0.446918 0.893775 Co\n0.803015 0.696998 0.394125 Co\n0.745952 0.753594 0.507982 O\n0.495409 0.504612 0.008519 O\n0.246089 0.254493 0.507812 O\n0.995926 0.004170 0.008525 O\n0.599597 0.400169 0.801165 O\n0.349086 0.150637 0.301929 O\n0.099656 0.900037 0.801123 O\n0.849518 0.650748 0.301572 O\n0.652206 0.847896 0.695350 O\n0.401823 0.598067 0.196061 O\n0.152423 0.347554 0.695241 O\n0.902000 0.098289 0.196061 O\n0.311378 0.216093 0.903573 O\n0.061940 0.965020 0.403865 O\n0.784861 0.687557 0.903543 O\n0.534515 0.438347 0.403765 O\n0.811708 0.187502 0.903490 O\n0.562118 0.938137 0.403956 O\n0.284980 0.716089 0.903432 O\n0.034052 0.465331 0.403954 O\n0.948677 0.051273 0.602415 O\n0.698310 0.801860 0.103498 O\n0.448462 0.551658 0.602500 O\n0.197952 0.301977 0.103453 O\n0.448960 0.051576 0.602416 O\n0.198226 0.801946 0.103527 O\n0.948794 0.551218 0.602551 O\n0.697884 0.301756 0.103438 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Nb-O-Sr",
"density": 5.1425354442161755,
"density_atomic": 0.07055859714521592,
"volume": 680.2856340980206,
"volume_molar": 8.53494967821695,
"formula_full": "Sr12 Nb4 Co4 O28",
"formula_reduced": "Sr3NbCoO7",
"formula_anonymous": "ABC3D7",
"energy": -363.76333998,
"energy_per_atom": -7.57840291625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.97533998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1057378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.518000Z",
"spacegroup": 110
},
{
"id": "mp-765585",
"created_at": "2022-09-04T14:47:59.245824Z",
"structure_string": "Ca12 Tl16 O36\n1.0\n6.756692 0.000000 0.000000\n0.000000 11.287001 0.000000\n0.000000 2.713958 12.199762\nCa Tl O\n12 16 36\ndirect\n0.127758 0.198021 0.293312 Ca\n0.622579 0.199988 0.286360 Ca\n0.876253 0.014422 0.872158 Ca\n0.123747 0.985578 0.127842 Ca\n0.377421 0.800012 0.713640 Ca\n0.872242 0.801979 0.706688 Ca\n0.877421 0.699988 0.286360 Ca\n0.372242 0.698021 0.293312 Ca\n0.623747 0.514422 0.872158 Ca\n0.376253 0.485578 0.127842 Ca\n0.627758 0.301979 0.706688 Ca\n0.122579 0.300012 0.713640 Ca\n0.875288 0.101009 0.564872 Tl\n0.374535 0.098954 0.562674 Tl\n0.372250 0.010306 0.870823 Tl\n0.627750 0.989694 0.129177 Tl\n0.625465 0.901046 0.437326 Tl\n0.124712 0.898991 0.435128 Tl\n0.125635 0.747654 0.999519 Tl\n0.625635 0.752346 0.000481 Tl\n0.624712 0.601009 0.564872 Tl\n0.125465 0.598954 0.562674 Tl\n0.127750 0.510306 0.870823 Tl\n0.872250 0.489694 0.129177 Tl\n0.874535 0.401046 0.437326 Tl\n0.375288 0.398991 0.435128 Tl\n0.874365 0.252346 0.000481 Tl\n0.374365 0.247654 0.999519 Tl\n0.129180 0.121391 0.946462 O\n0.622568 0.117448 0.952700 O\n0.873802 0.159237 0.716634 O\n0.376466 0.154614 0.720220 O\n0.379264 0.124015 0.162793 O\n0.873922 0.125132 0.161729 O\n0.376776 0.055437 0.397101 O\n0.873314 0.057364 0.398746 O\n0.126686 0.942636 0.601254 O\n0.623224 0.944563 0.602899 O\n0.620736 0.875985 0.837207 O\n0.126078 0.874868 0.838271 O\n0.623534 0.845386 0.279780 O\n0.126198 0.840763 0.283366 O\n0.377432 0.882552 0.047300 O\n0.870820 0.878609 0.053538 O\n0.375044 0.748811 0.498557 O\n0.875044 0.751189 0.501443 O\n0.370820 0.621391 0.946462 O\n0.877432 0.617448 0.952700 O\n0.626198 0.659237 0.716634 O\n0.123534 0.654614 0.720220 O\n0.120736 0.624015 0.162793 O\n0.626078 0.625132 0.161729 O\n0.626686 0.557364 0.398746 O\n0.123224 0.555437 0.397101 O\n0.876776 0.444563 0.602899 O\n0.373314 0.442636 0.601254 O\n0.879264 0.375985 0.837207 O\n0.373922 0.374868 0.838271 O\n0.876466 0.345386 0.279780 O\n0.373802 0.340763 0.283366 O\n0.122568 0.382552 0.047300 O\n0.629180 0.378609 0.053538 O\n0.124956 0.248811 0.498557 O\n0.624956 0.251189 0.501443 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ca",
"Tl",
"O"
],
"chemical_system": "Ca-O-Tl",
"density": 7.722833751095685,
"density_atomic": 0.06878851433836793,
"volume": 930.3878796565745,
"volume_molar": 8.754573082327862,
"formula_full": "Ca12 Tl16 O36",
"formula_reduced": "Ca3Tl4O9",
"formula_anonymous": "A3B4C9",
"energy": -363.76309928,
"energy_per_atom": -5.68379842625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.03109928,
"band_gap": 0.3713999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.351000Z",
"spacegroup": 14
},
{
"id": "mp-1223032",
"created_at": "2022-09-04T14:43:11.566500Z",
"structure_string": "Li18 Nd4 P10 S40\n1.0\n4.989358 7.544949 0.000000\n-4.989358 7.544949 0.000000\n0.000000 2.107610 21.036047\nLi Nd P S\n18 4 10 40\ndirect\n0.575830 0.523885 0.886186 Li\n0.476115 0.424170 0.613814 Li\n0.424170 0.476115 0.113814 Li\n0.523885 0.575830 0.386186 Li\n0.810691 0.634773 0.973915 Li\n0.365227 0.189309 0.526085 Li\n0.189309 0.365227 0.026085 Li\n0.634773 0.810691 0.473915 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.851941 0.235984 0.659366 Li\n0.764016 0.148059 0.840634 Li\n0.148059 0.764016 0.340634 Li\n0.235984 0.851941 0.159366 Li\n0.122341 0.810391 0.556014 Li\n0.189609 0.877659 0.943986 Li\n0.877659 0.189609 0.443986 Li\n0.810391 0.122341 0.056014 Li\n0.239447 0.290535 0.799757 Nd\n0.709465 0.760553 0.700243 Nd\n0.760553 0.709465 0.200243 Nd\n0.290535 0.239447 0.299757 Nd\n0.990553 0.255157 0.941416 P\n0.744843 0.009447 0.558584 P\n0.009447 0.744843 0.058584 P\n0.255157 0.990553 0.441416 P\n0.069064 0.432970 0.647002 P\n0.567030 0.930936 0.852998 P\n0.930936 0.567030 0.352998 P\n0.432970 0.069064 0.147002 P\n0.496318 0.503682 0.750000 P\n0.503682 0.496318 0.250000 P\n0.217919 0.468930 0.572431 S\n0.531070 0.782081 0.927569 S\n0.782081 0.531070 0.427569 S\n0.468930 0.217919 0.072431 S\n0.058484 0.444498 0.914347 S\n0.555502 0.941516 0.585653 S\n0.941516 0.555502 0.085653 S\n0.444498 0.058484 0.414347 S\n0.117968 0.120875 0.016079 S\n0.879125 0.882032 0.483921 S\n0.882032 0.879125 0.983921 S\n0.120875 0.117968 0.516079 S\n0.055523 0.574428 0.719756 S\n0.425572 0.944477 0.780244 S\n0.944477 0.425572 0.280244 S\n0.574428 0.055523 0.219756 S\n0.138728 0.201334 0.683407 S\n0.798666 0.861272 0.816593 S\n0.861272 0.798666 0.316593 S\n0.201334 0.138728 0.183407 S\n0.750028 0.343957 0.969854 S\n0.656043 0.249972 0.530146 S\n0.249972 0.656043 0.030146 S\n0.343957 0.750028 0.469854 S\n0.046078 0.113144 0.864022 S\n0.886856 0.953922 0.635978 S\n0.953922 0.886856 0.135978 S\n0.113144 0.046078 0.364022 S\n0.523291 0.283880 0.718656 S\n0.716120 0.476709 0.781344 S\n0.476709 0.716120 0.281344 S\n0.283880 0.523291 0.218656 S\n0.496942 0.152931 0.890816 S\n0.847069 0.503058 0.609184 S\n0.503058 0.847069 0.109184 S\n0.152931 0.496942 0.390816 S\n0.332522 0.557062 0.826259 S\n0.442938 0.667478 0.673741 S\n0.667478 0.442938 0.173741 S\n0.557062 0.332522 0.326259 S\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Nd",
"P",
"S"
],
"chemical_system": "Li-Nd-P-S",
"density": 2.40543445045414,
"density_atomic": 0.045460833384851,
"volume": 1583.7809085126166,
"volume_molar": 13.246877172310638,
"formula_full": "Li18 Nd4 P10 S40",
"formula_reduced": "Li9Nd2(PS4)5",
"formula_anonymous": "A2B5C9D20",
"energy": -363.76100725,
"energy_per_atom": -5.052236211805555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.64100725,
"band_gap": 2.6719,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.476000Z",
"spacegroup": 15
}
]
}