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=-density&page=10267",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10265",
"results": [
{
"id": "mp-1094270",
"created_at": "2022-09-04T14:45:02.891531Z",
"structure_string": "Sr3 Mg1\n1.0\n0.000000 4.445928 4.445928\n4.445928 0.000000 4.445928\n4.445928 4.445928 0.000000\nSr Mg\n3 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.7130845778641652,
"density_atomic": 0.022758452077836017,
"volume": 175.75887790257568,
"volume_molar": 26.461117563724105,
"formula_full": "Sr3 Mg1",
"formula_reduced": "Sr3Mg",
"formula_anonymous": "AB3",
"energy": -6.37802363,
"energy_per_atom": -1.5945059075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.37802363,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0141515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.696000Z",
"spacegroup": 225
},
{
"id": "mp-18876",
"created_at": "2022-09-04T14:42:49.549156Z",
"structure_string": "K3 Cr1 O8\n1.0\n-3.409718 3.409718 3.912650\n3.409718 -3.409718 3.912650\n3.409718 3.409718 -3.912650\nK Cr O\n3 1 8\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Cr\n0.222562 0.809934 0.000000 O\n0.190066 0.190066 0.412628 O\n0.777438 0.777438 0.587372 O\n0.809934 0.222562 0.000000 O\n0.044850 0.313222 0.000000 O\n0.686778 0.686778 0.731628 O\n0.955150 0.955150 0.268372 O\n0.313222 0.044850 0.000000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Cr",
"O"
],
"chemical_system": "Cr-K-O",
"density": 2.7130383384645347,
"density_atomic": 0.06594977674909679,
"volume": 181.9566432446543,
"volume_molar": 9.131404315303426,
"formula_full": "K3 Cr1 O8",
"formula_reduced": "K3CrO8",
"formula_anonymous": "AB3C8",
"energy": -66.24718727,
"energy_per_atom": -5.520598939166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.960187270000006,
"band_gap": 1.4556,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0001209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.121000Z",
"spacegroup": 121
},
{
"id": "mp-1199356",
"created_at": "2022-09-04T14:44:53.239452Z",
"structure_string": "La4 H24 C8 S4 N4 O36\n1.0\n9.085300 0.000000 0.000000\n0.000000 6.732020 0.000000\n0.000000 5.651208 14.371866\nLa H C S N O\n4 24 8 4 4 36\ndirect\n0.235777 0.338016 0.409308 La\n0.264223 0.338016 0.909308 La\n0.764223 0.661984 0.590692 La\n0.735777 0.661984 0.090692 La\n0.188521 0.918363 0.662428 H\n0.311479 0.918363 0.162428 H\n0.811479 0.081637 0.337572 H\n0.688521 0.081637 0.837572 H\n0.052982 0.094375 0.657766 H\n0.447018 0.094375 0.157766 H\n0.947018 0.905625 0.342234 H\n0.552982 0.905625 0.842234 H\n0.132153 0.958067 0.759865 H\n0.367847 0.958067 0.259865 H\n0.867847 0.041933 0.240135 H\n0.632153 0.041933 0.740135 H\n0.468474 0.279824 0.577102 H\n0.031526 0.279824 0.077102 H\n0.531526 0.720176 0.422898 H\n0.968474 0.720176 0.922898 H\n0.465393 0.051596 0.573342 H\n0.034607 0.051596 0.073342 H\n0.534607 0.948404 0.426658 H\n0.965393 0.948404 0.926658 H\n0.225165 0.153046 0.679791 H\n0.274835 0.153046 0.179791 H\n0.774835 0.846954 0.320209 H\n0.725165 0.846954 0.820209 H\n0.532459 0.580997 0.282225 C\n0.967541 0.580997 0.782225 C\n0.467541 0.419003 0.717775 C\n0.032459 0.419003 0.217775 C\n0.525886 0.361874 0.270463 C\n0.974114 0.361874 0.770463 C\n0.474114 0.638126 0.729537 C\n0.025886 0.638126 0.229537 C\n0.164957 0.742752 0.523555 S\n0.335043 0.742752 0.023555 S\n0.835043 0.257248 0.476445 S\n0.664957 0.257248 0.976445 S\n0.150881 0.031546 0.689676 N\n0.349119 0.031546 0.189676 N\n0.849119 0.968454 0.310324 N\n0.650881 0.968454 0.810324 N\n0.233136 0.568702 0.499270 O\n0.266864 0.568702 0.999270 O\n0.766864 0.431298 0.500730 O\n0.733136 0.431298 0.000730 O\n0.228832 0.950356 0.461563 O\n0.271168 0.950356 0.961563 O\n0.771168 0.049644 0.538437 O\n0.728832 0.049644 0.038437 O\n0.444747 0.219699 0.327082 O\n0.055253 0.219699 0.827082 O\n0.555253 0.780301 0.672918 O\n0.944747 0.780301 0.172918 O\n0.415837 0.190564 0.548509 O\n0.084163 0.190564 0.048509 O\n0.584163 0.809436 0.451491 O\n0.915837 0.809436 0.951491 O\n0.446778 0.606543 0.342737 O\n0.053222 0.606543 0.842737 O\n0.553222 0.393457 0.657263 O\n0.946778 0.393457 0.157263 O\n0.120318 0.280456 0.269240 O\n0.379682 0.280456 0.769240 O\n0.879682 0.719544 0.730760 O\n0.620318 0.719544 0.230760 O\n0.997585 0.253975 0.493252 O\n0.502415 0.253975 0.993252 O\n0.002415 0.746025 0.506748 O\n0.497585 0.746025 0.006748 O\n0.100058 0.657575 0.295465 O\n0.399942 0.657575 0.795465 O\n0.899942 0.342425 0.704535 O\n0.600058 0.342425 0.204535 O\n0.195716 0.707131 0.622195 O\n0.304284 0.707131 0.122195 O\n0.804284 0.292869 0.377805 O\n0.695716 0.292869 0.877805 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"La",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-La-N-O-S",
"density": 2.7130329887056437,
"density_atomic": 0.09101063776095555,
"volume": 879.0181232453771,
"volume_molar": 6.61696358596836,
"formula_full": "La4 H24 C8 S4 N4 O36",
"formula_reduced": "LaH6C2SNO9",
"formula_anonymous": "ABCD2E6F9",
"energy": -540.5652286300001,
"energy_per_atom": -6.7570653578750015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.38922863,
"band_gap": 3.3487,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014708,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.666000Z",
"spacegroup": 14
},
{
"id": "mp-504406",
"created_at": "2022-09-04T14:39:41.274558Z",
"structure_string": "Cr8 P18 O64\n1.0\n13.943498 0.000000 0.000000\n0.000000 13.943498 0.000000\n0.000000 0.000000 6.288323\nCr P O\n8 18 64\ndirect\n0.117308 0.195211 0.121660 Cr\n0.195211 0.882692 0.878340 Cr\n0.617308 0.304789 0.378340 Cr\n0.695211 0.617308 0.621660 Cr\n0.304789 0.382692 0.621660 Cr\n0.382692 0.695211 0.378340 Cr\n0.882692 0.804789 0.121660 Cr\n0.804789 0.117308 0.878340 Cr\n0.108143 0.249439 0.632415 P\n0.560626 0.800216 0.613735 P\n0.800216 0.439374 0.386265 P\n0.750561 0.108143 0.367585 P\n0.439374 0.199784 0.613735 P\n0.300216 0.060626 0.113735 P\n0.199784 0.560626 0.386265 P\n0.250561 0.391857 0.132415 P\n0.699784 0.939374 0.113735 P\n0.608143 0.250561 0.867585 P\n0.249439 0.891857 0.367585 P\n0.000000 0.000000 0.000000 P\n0.391857 0.749439 0.867585 P\n0.891857 0.750561 0.632415 P\n0.939374 0.300216 0.886265 P\n0.500000 0.500000 0.500000 P\n0.060626 0.699784 0.886265 P\n0.749439 0.608143 0.132415 P\n0.633907 0.317931 0.681507 O\n0.682069 0.633907 0.318493 O\n0.219093 0.500980 0.170001 O\n0.750080 0.342703 0.354484 O\n0.250078 0.006180 0.930187 O\n0.929656 0.406795 0.921974 O\n0.493820 0.249922 0.430187 O\n0.565254 0.564309 0.639772 O\n0.934746 0.064309 0.860228 O\n0.435691 0.565254 0.360228 O\n0.993820 0.250078 0.069813 O\n0.330374 0.839340 0.877228 O\n0.570344 0.906795 0.578026 O\n0.429656 0.093205 0.578026 O\n0.182069 0.866093 0.181507 O\n0.193135 0.894054 0.574897 O\n0.935691 0.934746 0.139772 O\n0.749922 0.993820 0.930187 O\n0.065254 0.935691 0.860228 O\n0.306865 0.394054 0.925103 O\n0.839340 0.669626 0.122772 O\n0.093205 0.570344 0.421974 O\n0.500980 0.780907 0.829999 O\n0.750078 0.493820 0.569813 O\n0.169626 0.339340 0.622772 O\n0.749920 0.842703 0.145516 O\n0.366093 0.682069 0.681507 O\n0.160660 0.330374 0.122772 O\n0.806865 0.105946 0.574897 O\n0.564309 0.434746 0.360228 O\n0.406795 0.070344 0.078026 O\n0.249922 0.506180 0.569813 O\n0.070344 0.593205 0.921974 O\n0.693135 0.605946 0.925103 O\n0.342703 0.249920 0.645516 O\n0.249920 0.657297 0.354484 O\n0.499020 0.219093 0.829999 O\n0.817931 0.133907 0.181507 O\n0.157297 0.749920 0.854484 O\n0.250080 0.157297 0.145516 O\n0.660660 0.169626 0.377228 O\n0.830374 0.660660 0.622772 O\n0.719093 0.999020 0.329999 O\n0.669626 0.160660 0.877228 O\n0.906795 0.429656 0.421974 O\n0.894054 0.806865 0.425103 O\n0.064309 0.065254 0.139772 O\n0.317931 0.366093 0.318493 O\n0.842703 0.250080 0.854484 O\n0.657297 0.750080 0.645516 O\n0.999020 0.280907 0.670001 O\n0.593205 0.929656 0.078026 O\n0.605946 0.306865 0.074897 O\n0.780907 0.499020 0.170001 O\n0.280907 0.000980 0.329999 O\n0.506180 0.750078 0.430187 O\n0.006180 0.749922 0.069813 O\n0.866093 0.817931 0.818493 O\n0.133907 0.182069 0.818493 O\n0.000980 0.719093 0.670001 O\n0.434746 0.435691 0.639772 O\n0.339340 0.830374 0.377228 O\n0.394054 0.693135 0.074897 O\n0.105946 0.193135 0.425103 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.7129916704647976,
"density_atomic": 0.07361463970393137,
"volume": 1222.5829041881948,
"volume_molar": 8.180629266434336,
"formula_full": "Cr8 P18 O64",
"formula_reduced": "Cr4P9O32",
"formula_anonymous": "A4B9C32",
"energy": -698.597179,
"energy_per_atom": -7.762190877777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -638.637179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9849201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.689000Z",
"spacegroup": 114
},
{
"id": "mp-1666497",
"created_at": "2022-09-04T14:47:14.339808Z",
"structure_string": "Na8 Co4 Si4 C4 O28\n1.0\n0.007787 -0.001574 5.133442\n9.780686 6.270157 -0.239880\n-9.775998 6.264533 0.235903\nNa Co Si C O\n8 4 4 4 28\ndirect\n0.248083 0.121546 0.879156 Na\n0.248064 0.620707 0.377936 Na\n0.244108 0.371839 0.129332 Na\n0.245842 0.871021 0.627885 Na\n0.756193 0.629339 0.870236 Na\n0.752951 0.128290 0.372114 Na\n0.753566 0.879302 0.120293 Na\n0.750769 0.378701 0.621993 Na\n0.811602 0.069642 0.680748 Co\n0.187119 0.927220 0.322627 Co\n0.813323 0.574707 0.175838 Co\n0.187475 0.425320 0.824045 Co\n0.679370 0.337898 0.913318 Si\n0.677969 0.837594 0.411793 Si\n0.320574 0.662559 0.086964 Si\n0.322838 0.160862 0.589134 Si\n0.738076 0.405048 0.345100 C\n0.734280 0.907617 0.842217 C\n0.261792 0.594846 0.654492 C\n0.264200 0.094727 0.155902 C\n0.249167 0.159862 0.090737 O\n0.256670 0.660456 0.589437 O\n0.764763 0.842937 0.906949 O\n0.750541 0.339521 0.410037 O\n0.946828 0.442679 0.308799 O\n0.934947 0.948236 0.801773 O\n0.049661 0.558405 0.689126 O\n0.056400 0.057537 0.193806 O\n0.516182 0.433044 0.316305 O\n0.506331 0.932177 0.817472 O\n0.480578 0.565478 0.685156 O\n0.486512 0.066334 0.183551 O\n0.185809 0.586067 0.164815 O\n0.183880 0.084441 0.665804 O\n0.815028 0.413795 0.835091 O\n0.814915 0.914813 0.335233 O\n0.357050 0.340811 0.910671 O\n0.355530 0.840735 0.407915 O\n0.643034 0.659821 0.089664 O\n0.645286 0.156475 0.594035 O\n0.755652 0.186263 0.848312 O\n0.754942 0.685913 0.345299 O\n0.760591 0.404428 0.064332 O\n0.756082 0.901910 0.563191 O\n0.239157 0.596002 0.935867 O\n0.245787 0.095913 0.437301 O\n0.242680 0.814123 0.153342 O\n0.247806 0.313037 0.654854 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Co",
"Si",
"C",
"O"
],
"chemical_system": "C-Co-Na-O-Si",
"density": 2.7129812479010464,
"density_atomic": 0.07628476596567761,
"volume": 629.2213050977489,
"volume_molar": 7.89429014268656,
"formula_full": "Na8 Co4 Si4 C4 O28",
"formula_reduced": "Na2CoSiCO7",
"formula_anonymous": "ABCD2E7",
"energy": -334.3899186,
"energy_per_atom": -6.966456637499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.6019186,
"band_gap": 0.2274999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.8568973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01Z",
"spacegroup": 8
},
{
"id": "mp-769300",
"created_at": "2022-09-04T14:39:32.380274Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n8.180055 0.000000 0.000000\n-1.913029 7.990032 0.000000\n-0.403010 -0.433333 8.513384\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.011059 0.756303 0.902002 Li\n0.152765 0.138523 0.750240 Li\n0.623309 0.610173 0.755813 Li\n0.861390 0.382806 0.750737 Li\n0.383228 0.893134 0.752089 Li\n0.138610 0.617194 0.249263 Li\n0.616772 0.106866 0.247911 Li\n0.376691 0.389827 0.244187 Li\n0.847235 0.861477 0.249760 Li\n0.988941 0.243697 0.097998 Li\n0.770739 0.021274 0.654476 Mn\n0.271449 0.522605 0.656130 Mn\n0.728551 0.477395 0.343870 Mn\n0.229261 0.978726 0.345524 Mn\n0.489499 0.236672 0.579189 P\n0.985489 0.739682 0.587789 P\n0.014511 0.260318 0.412211 P\n0.510501 0.763328 0.420811 P\n0.225580 0.470890 0.952632 C\n0.738741 0.995550 0.956256 C\n0.261259 0.004450 0.043744 C\n0.774420 0.529110 0.047368 C\n0.342833 0.592460 0.915669 O\n0.863049 0.114003 0.918666 O\n0.292392 0.039204 0.902673 O\n0.131859 0.373361 0.838928 O\n0.809765 0.561213 0.901979 O\n0.644347 0.906859 0.836883 O\n0.460283 0.392435 0.668549 O\n0.133154 0.705712 0.691271 O\n0.645148 0.196589 0.669702 O\n0.935245 0.881967 0.688723 O\n0.332305 0.085603 0.578230 O\n0.470994 0.729853 0.594663 O\n0.964130 0.202097 0.577973 O\n0.838130 0.581542 0.569124 O\n0.161870 0.418458 0.430876 O\n0.529006 0.270147 0.405337 O\n0.035870 0.797903 0.422027 O\n0.667695 0.914397 0.421770 O\n0.064755 0.118033 0.311277 O\n0.354852 0.803411 0.330298 O\n0.539717 0.607565 0.331451 O\n0.866846 0.294288 0.308729 O\n0.355653 0.093141 0.163117 O\n0.190235 0.438787 0.098021 O\n0.868141 0.626639 0.161072 O\n0.707608 0.960796 0.097327 O\n0.657167 0.407540 0.084331 O\n0.136951 0.885997 0.081334 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7129749113257455,
"density_atomic": 0.08985930163920149,
"volume": 556.4254238337782,
"volume_molar": 6.7017444495393415,
"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -371.42142052,
"energy_per_atom": -7.4284284104000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.51342052,
"band_gap": 0.3433999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0010085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.639000Z",
"spacegroup": 2
},
{
"id": "mp-557252",
"created_at": "2022-09-04T14:42:00.687827Z",
"structure_string": "K16 V12 S20 O92\n1.0\n16.389893 0.000000 0.000000\n0.000000 8.908795 0.000000\n0.000000 4.737701 14.043349\nK V S O\n16 12 20 92\ndirect\n0.202283 0.285331 0.238300 K\n0.023548 0.623546 0.622791 K\n0.252329 0.754119 0.486550 K\n0.474280 0.864700 0.356000 K\n0.752329 0.245881 0.013450 K\n0.525720 0.135300 0.644000 K\n0.297717 0.285331 0.738300 K\n0.974280 0.135300 0.144000 K\n0.476452 0.623546 0.122791 K\n0.523548 0.376454 0.877209 K\n0.702283 0.714669 0.261700 K\n0.747671 0.245881 0.513450 K\n0.976452 0.376454 0.377209 K\n0.247671 0.754119 0.986550 K\n0.797717 0.714669 0.761700 K\n0.025720 0.864700 0.856000 K\n0.638623 0.597257 0.579829 V\n0.141059 0.076060 0.587990 V\n0.890883 0.262138 0.746359 V\n0.358941 0.076060 0.087990 V\n0.858941 0.923940 0.412010 V\n0.861377 0.597257 0.079829 V\n0.609117 0.262138 0.246359 V\n0.138623 0.402743 0.920171 V\n0.390883 0.737862 0.753641 V\n0.641059 0.923940 0.912010 V\n0.109117 0.737862 0.253641 V\n0.361377 0.402743 0.420171 V\n0.655788 0.962230 0.441030 S\n0.562860 0.441817 0.399073 S\n0.937140 0.441817 0.899073 S\n0.321634 0.717912 0.235493 S\n0.178366 0.717912 0.735493 S\n0.935248 0.057403 0.601314 S\n0.155788 0.037770 0.058970 S\n0.838575 0.564873 0.555724 S\n0.435248 0.942597 0.898686 S\n0.344212 0.037770 0.558970 S\n0.661425 0.564873 0.055724 S\n0.678366 0.282088 0.764507 S\n0.161425 0.435127 0.444276 S\n0.564752 0.057403 0.101314 S\n0.844212 0.962230 0.941030 S\n0.338575 0.435127 0.944276 S\n0.437140 0.558183 0.600927 S\n0.821634 0.282088 0.264507 S\n0.064752 0.942597 0.398686 S\n0.062860 0.558183 0.100927 S\n0.150574 0.261048 0.460892 O\n0.123618 0.859878 0.690895 O\n0.254844 0.999376 0.560419 O\n0.381740 0.836409 0.862233 O\n0.449022 0.399939 0.668904 O\n0.879698 0.037738 0.843000 O\n0.390044 0.495673 0.004189 O\n0.370387 0.626730 0.322291 O\n0.328275 0.313146 0.347625 O\n0.623618 0.140122 0.809105 O\n0.620302 0.037738 0.343000 O\n0.650574 0.738952 0.039108 O\n0.515931 0.648494 0.577375 O\n0.050978 0.399939 0.168904 O\n0.249302 0.468743 0.459733 O\n0.827520 0.829686 0.340916 O\n0.118260 0.836409 0.362233 O\n0.121933 0.652055 0.140473 O\n0.883634 0.015997 0.012972 O\n0.981507 0.868079 0.417976 O\n0.870387 0.373270 0.177709 O\n0.255871 0.771234 0.766197 O\n0.609956 0.504327 0.995811 O\n0.949022 0.600061 0.831096 O\n0.376382 0.859878 0.190895 O\n0.250698 0.468743 0.959733 O\n0.102132 0.935838 0.491783 O\n0.828275 0.686854 0.152375 O\n0.379698 0.962262 0.657000 O\n0.855777 0.788442 0.955907 O\n0.171725 0.313146 0.847625 O\n0.749302 0.531257 0.040267 O\n0.750698 0.531257 0.540267 O\n0.618260 0.163591 0.137767 O\n0.245156 0.999376 0.060419 O\n0.640732 0.490648 0.160075 O\n0.359268 0.509352 0.839925 O\n0.140732 0.509352 0.339925 O\n0.327520 0.170314 0.159084 O\n0.397868 0.935838 0.991783 O\n0.100687 0.555380 0.010049 O\n0.355777 0.211558 0.544093 O\n0.672480 0.829686 0.840916 O\n0.744129 0.228766 0.233803 O\n0.010663 0.716216 0.262476 O\n0.899313 0.444620 0.989951 O\n0.399313 0.555380 0.510049 O\n0.644223 0.788442 0.455907 O\n0.938603 0.897461 0.669362 O\n0.378067 0.652055 0.640473 O\n0.189506 0.625993 0.670641 O\n0.859268 0.490648 0.660075 O\n0.018493 0.131921 0.582024 O\n0.984069 0.648494 0.077375 O\n0.120302 0.962262 0.157000 O\n0.510663 0.283784 0.237524 O\n0.600687 0.444620 0.489951 O\n0.890044 0.504327 0.495811 O\n0.109956 0.495673 0.504189 O\n0.484069 0.351506 0.422625 O\n0.881740 0.163591 0.637767 O\n0.129613 0.626730 0.822291 O\n0.621933 0.347945 0.359527 O\n0.489337 0.716216 0.762476 O\n0.561397 0.897461 0.169362 O\n0.897868 0.064162 0.508217 O\n0.878067 0.347945 0.859527 O\n0.810494 0.374007 0.329359 O\n0.310494 0.625993 0.170641 O\n0.745156 0.000624 0.439581 O\n0.172480 0.170314 0.659084 O\n0.244129 0.771234 0.266197 O\n0.116366 0.984003 0.987028 O\n0.550978 0.600061 0.331096 O\n0.602132 0.064162 0.008217 O\n0.671725 0.686854 0.652375 O\n0.015931 0.351506 0.922625 O\n0.438603 0.102539 0.830638 O\n0.755871 0.228766 0.733803 O\n0.629613 0.373270 0.677709 O\n0.061397 0.102539 0.330638 O\n0.754844 0.000624 0.939581 O\n0.349426 0.261048 0.960892 O\n0.481507 0.131921 0.082024 O\n0.689506 0.374007 0.829359 O\n0.616366 0.015997 0.512972 O\n0.383634 0.984003 0.487028 O\n0.876382 0.140122 0.309105 O\n0.989337 0.283784 0.737524 O\n0.849426 0.738952 0.539108 O\n0.518493 0.868079 0.917976 O\n0.144223 0.211558 0.044093 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"K",
"V",
"S",
"O"
],
"chemical_system": "K-O-S-V",
"density": 2.7129582967962764,
"density_atomic": 0.06827508711325736,
"volume": 2050.5283247425605,
"volume_molar": 8.820407288547635,
"formula_full": "K16 V12 S20 O92",
"formula_reduced": "K4V3S5O23",
"formula_anonymous": "A3B4C5D23",
"energy": -961.95023376,
"energy_per_atom": -6.871073098285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -878.34623376,
"band_gap": 2.8128,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8664342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.056000Z",
"spacegroup": 14
},
{
"id": "mp-1185753",
"created_at": "2022-09-04T14:46:17.219482Z",
"structure_string": "Mg16 U1 Al12\n1.0\n-5.259303 5.259303 5.259303\n5.259303 -5.259303 5.259303\n5.259303 5.259303 -5.259303\nMg U Al\n16 1 12\ndirect\n0.283936 0.605542 0.605542 Mg\n0.640268 0.000000 0.000000 Mg\n0.716064 0.321606 0.321606 Mg\n0.359732 0.359732 0.359732 Mg\n0.000000 0.678394 0.394458 Mg\n0.605542 0.605542 0.283936 Mg\n0.394458 0.000000 0.678394 Mg\n0.000000 0.000000 0.640268 Mg\n0.321606 0.716064 0.321606 Mg\n0.678394 0.394458 0.000000 Mg\n0.678394 0.000000 0.394458 Mg\n0.321606 0.321606 0.716064 Mg\n0.000000 0.640268 0.000000 Mg\n0.605542 0.283936 0.605542 Mg\n0.394458 0.678394 0.000000 Mg\n0.000000 0.394458 0.678394 Mg\n0.000000 0.000000 0.000000 U\n0.179870 0.815759 0.815759 Al\n0.820130 0.635889 0.635889 Al\n0.000000 0.364111 0.184241 Al\n0.364111 0.184241 0.000000 Al\n0.635889 0.820130 0.635889 Al\n0.815759 0.179870 0.815759 Al\n0.184241 0.364111 0.000000 Al\n0.815759 0.815759 0.179870 Al\n0.184241 0.000000 0.364111 Al\n0.635889 0.635889 0.820130 Al\n0.364111 0.000000 0.184241 Al\n0.000000 0.184241 0.364111 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"U",
"Al"
],
"chemical_system": "Al-Mg-U",
"density": 2.712952908357333,
"density_atomic": 0.04983717654321441,
"volume": 581.8949228565097,
"volume_molar": 12.083631493004285,
"formula_full": "Mg16 U1 Al12",
"formula_reduced": "Mg16UAl12",
"formula_anonymous": "AB12C16",
"energy": -82.25643628,
"energy_per_atom": -2.8364288372413795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.25643628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.01192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.123000Z",
"spacegroup": 217
},
{
"id": "mp-12209",
"created_at": "2022-09-04T14:40:53.445350Z",
"structure_string": "Mn8 B32 O56\n1.0\n8.233951 0.000000 0.000000\n0.000000 8.810244 0.000000\n0.000000 0.000000 14.186910\nMn B O\n8 32 56\ndirect\n0.618606 0.107842 0.386743 Mn\n0.118606 0.392157 0.613257 Mn\n0.381393 0.607842 0.113257 Mn\n0.881394 0.892157 0.886743 Mn\n0.381393 0.892157 0.613257 Mn\n0.881394 0.607842 0.386743 Mn\n0.618606 0.392157 0.886743 Mn\n0.118606 0.107842 0.113257 Mn\n0.187051 0.139857 0.461612 B\n0.687052 0.360143 0.538388 B\n0.812948 0.639856 0.038388 B\n0.312948 0.860144 0.961612 B\n0.812948 0.860144 0.538388 B\n0.312948 0.639856 0.461612 B\n0.187051 0.360143 0.961612 B\n0.687052 0.139857 0.038388 B\n0.993719 0.072677 0.335738 B\n0.493719 0.427324 0.664263 B\n0.006281 0.572677 0.164263 B\n0.506281 0.927323 0.835738 B\n0.006281 0.927323 0.664263 B\n0.506281 0.572677 0.335738 B\n0.993719 0.427324 0.835738 B\n0.493719 0.072677 0.164263 B\n0.028604 0.335386 0.265763 B\n0.528605 0.164613 0.734236 B\n0.971395 0.835386 0.234237 B\n0.471396 0.664614 0.765763 B\n0.971395 0.664614 0.734236 B\n0.471396 0.835386 0.265763 B\n0.028604 0.164613 0.765763 B\n0.528605 0.335386 0.234237 B\n0.935643 0.290815 0.433323 B\n0.435642 0.209184 0.566677 B\n0.064357 0.790816 0.066677 B\n0.564357 0.709184 0.933323 B\n0.064357 0.709184 0.566677 B\n0.564357 0.790816 0.433323 B\n0.935643 0.209184 0.933323 B\n0.435642 0.290815 0.066677 B\n0.145516 0.051070 0.387664 O\n0.645515 0.448931 0.612337 O\n0.854485 0.551070 0.112336 O\n0.354485 0.948930 0.887664 O\n0.854485 0.948930 0.612337 O\n0.354485 0.551070 0.387664 O\n0.145516 0.448931 0.887664 O\n0.645515 0.051070 0.112336 O\n0.084688 0.257048 0.491072 O\n0.584689 0.242951 0.508929 O\n0.915311 0.757049 0.008928 O\n0.415311 0.742951 0.991071 O\n0.915311 0.742951 0.508929 O\n0.415311 0.757049 0.491072 O\n0.084688 0.242951 0.991071 O\n0.584689 0.257048 0.008928 O\n0.033001 0.179088 0.251504 O\n0.533002 0.320913 0.748496 O\n0.966998 0.679088 0.248496 O\n0.466999 0.820912 0.751504 O\n0.966998 0.820912 0.748496 O\n0.466999 0.679088 0.251504 O\n0.033001 0.320913 0.751504 O\n0.533002 0.179088 0.248496 O\n0.982539 0.392976 0.352601 O\n0.482539 0.107023 0.647399 O\n0.017461 0.892976 0.147399 O\n0.517461 0.607024 0.852601 O\n0.017461 0.607024 0.647399 O\n0.517461 0.892976 0.352601 O\n0.982539 0.107023 0.852601 O\n0.482539 0.392976 0.147399 O\n0.832372 0.385331 0.492138 O\n0.332372 0.114669 0.507862 O\n0.167627 0.885331 0.007862 O\n0.667627 0.614669 0.992138 O\n0.167627 0.614669 0.507862 O\n0.667627 0.885331 0.492138 O\n0.832372 0.114669 0.992138 O\n0.332372 0.385331 0.007862 O\n0.869832 0.151322 0.394504 O\n0.369833 0.348678 0.605496 O\n0.130167 0.651323 0.105496 O\n0.630167 0.848677 0.894504 O\n0.130167 0.848677 0.605496 O\n0.630167 0.651323 0.394504 O\n0.869832 0.348678 0.894504 O\n0.369833 0.151322 0.105496 O\n0.571689 0.428157 0.306395 O\n0.071689 0.071842 0.693604 O\n0.428310 0.928158 0.193604 O\n0.928310 0.571842 0.806396 O\n0.428310 0.571842 0.693604 O\n0.928310 0.928158 0.306395 O\n0.571689 0.071842 0.806396 O\n0.071689 0.428157 0.193604 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Mn",
"B",
"O"
],
"chemical_system": "B-Mn-O",
"density": 2.712951257610736,
"density_atomic": 0.09327971378142273,
"volume": 1029.1626775887366,
"volume_molar": 6.456002613935281,
"formula_full": "Mn8 B32 O56",
"formula_reduced": "MnB4O7",
"formula_anonymous": "AB4C7",
"energy": -828.4796495200001,
"energy_per_atom": -8.629996349166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -776.66364952,
"band_gap": 4.7102,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9994253,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.364000Z",
"spacegroup": 61
},
{
"id": "mp-769322",
"created_at": "2022-09-04T14:44:28.283746Z",
"structure_string": "Mg8 S8 O24\n1.0\n11.991900 0.000000 0.000000\n0.000000 5.345052 0.000000\n0.000000 1.389809 7.973213\nMg S O\n8 8 24\ndirect\n0.421280 0.331336 0.881922 Mg\n0.756236 0.120519 0.846203 Mg\n0.256236 0.879481 0.653797 Mg\n0.921280 0.668664 0.618078 Mg\n0.078720 0.331336 0.381922 Mg\n0.743764 0.120519 0.346203 Mg\n0.243764 0.879481 0.153797 Mg\n0.578720 0.668664 0.118078 Mg\n0.173880 0.475385 0.984480 S\n0.521415 0.911661 0.742843 S\n0.021415 0.088339 0.757157 S\n0.673880 0.524615 0.515520 S\n0.326120 0.475385 0.484480 S\n0.978585 0.911661 0.242843 S\n0.478585 0.088339 0.257157 S\n0.826120 0.524615 0.015520 S\n0.261447 0.255941 0.998568 O\n0.242187 0.721017 0.918622 O\n0.517654 0.661813 0.871849 O\n0.843935 0.474879 0.833664 O\n0.902147 0.973444 0.760432 O\n0.581729 0.097714 0.842843 O\n0.081729 0.902286 0.657157 O\n0.402147 0.026556 0.739568 O\n0.343935 0.525121 0.666336 O\n0.017654 0.338187 0.628151 O\n0.742187 0.278983 0.581378 O\n0.761447 0.744059 0.501432 O\n0.238553 0.255941 0.498568 O\n0.257813 0.721017 0.418622 O\n0.982346 0.661813 0.371849 O\n0.656065 0.474879 0.333664 O\n0.597853 0.973444 0.260432 O\n0.918271 0.097714 0.342843 O\n0.418271 0.902286 0.157157 O\n0.097853 0.026556 0.239568 O\n0.156065 0.525121 0.166336 O\n0.482346 0.338187 0.128151 O\n0.757813 0.278983 0.081378 O\n0.738553 0.744059 0.001432 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mg",
"S",
"O"
],
"chemical_system": "Mg-O-S",
"density": 2.712901206739214,
"density_atomic": 0.07826844259364102,
"volume": 511.06165747636624,
"volume_molar": 7.694213095903959,
"formula_full": "Mg8 S8 O24",
"formula_reduced": "MgSO3",
"formula_anonymous": "ABC3",
"energy": -255.86125948,
"energy_per_atom": -6.396531487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.37325948,
"band_gap": 4.665800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.734000Z",
"spacegroup": 14
},
{
"id": "mp-1214017",
"created_at": "2022-09-04T14:43:43.002654Z",
"structure_string": "Ca2 Si2 O10\n1.0\n-2.484787 -5.665106 1.601191\n-2.484787 5.665106 1.601191\n0.553461 0.000000 -6.799131\nCa Si O\n2 2 10\ndirect\n0.657303 0.342697 0.750000 Ca\n0.342697 0.657303 0.250000 Ca\n0.353666 0.646334 0.750000 Si\n0.646334 0.353666 0.250000 Si\n0.019452 0.980548 0.750000 O\n0.980548 0.019452 0.250000 O\n0.679578 0.755710 0.960157 O\n0.320422 0.244290 0.039843 O\n0.244290 0.320422 0.539843 O\n0.755710 0.679578 0.460157 O\n0.414189 0.845890 0.636019 O\n0.585811 0.154110 0.363981 O\n0.154110 0.585811 0.863981 O\n0.845890 0.414189 0.136019 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.712883294596901,
"density_atomic": 0.07718761444388111,
"volume": 181.37624929681735,
"volume_molar": 7.801952169902036,
"formula_full": "Ca2 Si2 O10",
"formula_reduced": "CaSiO5",
"formula_anonymous": "ABC5",
"energy": -93.77148963,
"energy_per_atom": -6.697963545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.90148963,
"band_gap": 0.1118000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.584000Z",
"spacegroup": 15
},
{
"id": "mp-1113900",
"created_at": "2022-09-04T14:41:20.920151Z",
"structure_string": "Na2 Li1 Sc1 F6\n1.0\n0.000000 4.017450 4.017450\n4.017450 0.000000 4.017450\n4.017450 4.017450 0.000000\nNa Li Sc F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sc\n0.250423 0.250423 0.749577 F\n0.250423 0.749577 0.749577 F\n0.749577 0.749577 0.250423 F\n0.250423 0.749577 0.250423 F\n0.749577 0.250423 0.749577 F\n0.749577 0.250423 0.250423 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Sc",
"F"
],
"chemical_system": "F-Li-Na-Sc",
"density": 2.7128807931583547,
"density_atomic": 0.0771113955931507,
"volume": 129.68251868713728,
"volume_molar": 7.80966381645271,
"formula_full": "Na2 Li1 Sc1 F6",
"formula_reduced": "Na2LiScF6",
"formula_anonymous": "ABC2D6",
"energy": -57.23474702,
"energy_per_atom": -5.723474702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.46274702,
"band_gap": 6.059800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.265000Z",
"spacegroup": 225
}
]
}