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=10170",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10168",
"results": [
{
"id": "mp-1209498",
"created_at": "2022-09-04T14:48:08.658184Z",
"structure_string": "Rb4 P44\n1.0\n9.796475 0.000000 0.000000\n0.000000 6.868002 0.000000\n0.000000 1.260552 18.721642\nRb P\n4 44\ndirect\n0.474779 0.930053 0.672427 Rb\n0.525221 0.069947 0.327573 Rb\n0.974779 0.069947 0.327573 Rb\n0.025221 0.930053 0.672427 Rb\n0.403946 0.844342 0.086430 P\n0.596054 0.155658 0.913570 P\n0.903946 0.155658 0.913570 P\n0.096054 0.844342 0.086430 P\n0.750000 0.796286 0.220437 P\n0.250000 0.203714 0.779563 P\n0.910671 0.681433 0.060936 P\n0.089329 0.318567 0.939064 P\n0.410671 0.318567 0.939064 P\n0.589329 0.681433 0.060936 P\n0.750000 0.751055 0.464200 P\n0.250000 0.248945 0.535800 P\n0.750000 0.352629 0.956943 P\n0.250000 0.647371 0.043057 P\n0.367335 0.776648 0.203037 P\n0.632665 0.223352 0.796963 P\n0.867335 0.223352 0.796963 P\n0.132665 0.776648 0.203037 P\n0.750000 0.737585 0.579623 P\n0.250000 0.262415 0.420377 P\n0.750000 0.869932 0.106755 P\n0.250000 0.130068 0.893245 P\n0.909575 0.543534 0.430113 P\n0.090425 0.456466 0.569887 P\n0.409575 0.456466 0.569887 P\n0.590425 0.543534 0.430113 P\n0.750000 0.482270 0.217049 P\n0.250000 0.517730 0.782951 P\n0.750000 0.623106 0.875718 P\n0.250000 0.376894 0.124282 P\n0.404509 0.454326 0.203350 P\n0.595491 0.545674 0.796650 P\n0.904509 0.545674 0.796650 P\n0.095491 0.454326 0.203350 P\n0.409925 0.686717 0.477045 P\n0.590075 0.313283 0.522955 P\n0.909925 0.313283 0.522955 P\n0.090075 0.686717 0.477045 P\n0.912590 0.414585 0.137848 P\n0.087410 0.585415 0.862152 P\n0.412590 0.585415 0.862152 P\n0.587410 0.414585 0.137848 P\n0.750000 0.422791 0.594910 P\n0.250000 0.577209 0.405090 P\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Rb",
"P"
],
"chemical_system": "P-Rb",
"density": 2.247279739995578,
"density_atomic": 0.03810632381201511,
"volume": 1259.633446584668,
"volume_molar": 15.803520669451693,
"formula_full": "Rb4 P44",
"formula_reduced": "RbP11",
"formula_anonymous": "AB11",
"energy": -248.08365414,
"energy_per_atom": -5.16840946125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.08365414,
"band_gap": 0.6557000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.033000Z",
"spacegroup": 11
},
{
"id": "mp-1979194",
"created_at": "2022-09-04T14:48:03.274211Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n4.999063 -0.211491 -0.302801\n-2.262317 4.463100 -0.300825\n2.354628 3.666375 18.993119\nLi Mn Co O\n14 4 6 24\ndirect\n0.588345 0.920138 0.250001 Li\n0.079130 0.412233 0.749889 Li\n0.956958 0.284386 0.137326 Li\n0.449730 0.791998 0.637637 Li\n0.208118 0.548754 0.362536 Li\n0.716989 0.045244 0.862615 Li\n0.291601 0.942706 0.134773 Li\n0.803190 0.461301 0.636434 Li\n0.538236 0.195595 0.363528 Li\n0.057424 0.708586 0.865157 Li\n0.631651 0.640399 0.136727 Li\n0.114057 0.131329 0.635807 Li\n0.867576 0.883682 0.364207 Li\n0.361418 0.369707 0.863344 Li\n0.498420 0.500510 0.500036 Mn\n0.668537 0.331905 0.000004 Mn\n0.161965 0.836991 0.500034 Mn\n0.005159 0.995438 0.999955 Mn\n0.334188 0.666476 0.999955 Co\n0.833030 0.165838 0.500025 Co\n0.254234 0.249287 0.250036 Co\n0.750457 0.746040 0.750038 Co\n0.912094 0.582516 0.249964 Co\n0.416822 0.088558 0.750025 Co\n0.646008 0.971380 0.053075 O\n0.138353 0.478506 0.553199 O\n0.520240 0.860644 0.446837 O\n0.029070 0.354680 0.946850 O\n0.904892 0.260715 0.307463 O\n0.418026 0.755796 0.805880 O\n0.245904 0.582875 0.194066 O\n0.738753 0.095202 0.692504 O\n0.010362 0.675343 0.056040 O\n0.475456 0.139624 0.551864 O\n0.307186 0.309630 0.052790 O\n0.842098 0.841737 0.556847 O\n0.859199 0.523603 0.448198 O\n0.325232 0.990472 0.943890 O\n0.157032 0.156869 0.443206 O\n0.690836 0.693435 0.947124 O\n0.201827 0.889247 0.305901 O\n0.700597 0.378368 0.807693 O\n0.577088 0.551808 0.307671 O\n0.082227 0.051167 0.807300 O\n0.623516 0.300765 0.192401 O\n0.109280 0.797474 0.694070 O\n0.950207 0.918948 0.192653 O\n0.447283 0.422093 0.692427 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1101601843301205,
"density_atomic": 0.11266779475996808,
"volume": 426.031237251613,
"volume_molar": 5.345041831012852,
"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -313.51391104,
"energy_per_atom": -6.531539813333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.52591104,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8849022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.062000Z",
"spacegroup": 5
},
{
"id": "mp-510",
"created_at": "2022-09-04T14:48:01.693907Z",
"structure_string": "Ta16 O32\n1.0\n-6.911324 6.911324 3.011815\n6.911324 -6.911324 3.011815\n6.911324 6.911324 -3.011815\nTa O\n16 32\ndirect\n0.783402 0.275852 0.757183 Ta\n0.525852 0.268669 0.992450 Ta\n0.276219 0.533402 0.007550 Ta\n0.518669 0.026219 0.242817 Ta\n0.466598 0.474148 0.742817 Ta\n0.724148 0.481331 0.507550 Ta\n0.973781 0.216598 0.492450 Ta\n0.731331 0.723781 0.257183 Ta\n0.214486 0.726420 0.741161 Ta\n0.976420 0.735259 0.011934 Ta\n0.723325 0.964486 0.988066 Ta\n0.985259 0.473325 0.258839 Ta\n0.035514 0.023580 0.758839 Ta\n0.273580 0.014741 0.488066 Ta\n0.526675 0.785514 0.511934 Ta\n0.264741 0.276675 0.241161 Ta\n0.393611 0.756862 0.887845 O\n0.006862 0.619018 0.863251 O\n0.755767 0.143611 0.136749 O\n0.869018 0.505767 0.112155 O\n0.856389 0.993138 0.612155 O\n0.243138 0.130982 0.636749 O\n0.494233 0.606389 0.363251 O\n0.380982 0.244233 0.387845 O\n0.898522 0.248982 0.899060 O\n0.498982 0.099922 0.850460 O\n0.249462 0.648522 0.149540 O\n0.349922 0.999462 0.100940 O\n0.351478 0.501018 0.600940 O\n0.751018 0.650078 0.649540 O\n0.000538 0.101478 0.350460 O\n0.900078 0.750538 0.399060 O\n0.627675 0.763810 0.110607 O\n0.013810 0.403203 0.636136 O\n0.767068 0.377675 0.363864 O\n0.653203 0.517068 0.889393 O\n0.622325 0.986190 0.389393 O\n0.236190 0.346797 0.863864 O\n0.482932 0.372325 0.136136 O\n0.596797 0.232932 0.610607 O\n0.091870 0.245545 0.099104 O\n0.495545 0.896441 0.653674 O\n0.242767 0.841870 0.346326 O\n0.146441 0.992767 0.900896 O\n0.158130 0.504455 0.400896 O\n0.754455 0.853559 0.846326 O\n0.007233 0.908130 0.153674 O\n0.103559 0.757233 0.599104 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ta",
"O"
],
"chemical_system": "O-Ta",
"density": 9.831712364160078,
"density_atomic": 0.08341236753153236,
"volume": 575.4542332329144,
"volume_molar": 7.219721653055167,
"formula_full": "Ta16 O32",
"formula_reduced": "TaO2",
"formula_anonymous": "AB2",
"energy": -494.82968327,
"energy_per_atom": -10.308951734791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.84568327,
"band_gap": 0.3475000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.120000Z",
"spacegroup": 88
},
{
"id": "mp-1176840",
"created_at": "2022-09-04T14:48:09.671935Z",
"structure_string": "Li8 Mn5 Fe3 B8 O24\n1.0\n5.233264 0.000000 0.000000\n0.060081 6.012863 0.000000\n0.335683 2.253710 16.046122\nLi Mn Fe B O\n8 5 3 8 24\ndirect\n0.847742 0.061294 0.390640 Li\n0.149590 0.437129 0.109470 Li\n0.650337 0.187559 0.858958 Li\n0.349243 0.312738 0.639668 Li\n0.650951 0.688287 0.359334 Li\n0.349452 0.812321 0.141269 Li\n0.849462 0.562571 0.891008 Li\n0.149949 0.939199 0.608447 Li\n0.667063 0.274369 0.040713 Mn\n0.166384 0.026273 0.789700 Mn\n0.166002 0.523455 0.290335 Mn\n0.832669 0.476822 0.709359 Mn\n0.333413 0.723731 0.960153 Mn\n0.341065 0.224207 0.459874 Fe\n0.660983 0.776184 0.539278 Fe\n0.840162 0.972999 0.209602 Fe\n0.330806 0.036736 0.298548 B\n0.829458 0.287761 0.546710 B\n0.669736 0.463283 0.202422 B\n0.168903 0.214505 0.951942 B\n0.831538 0.785408 0.049411 B\n0.330834 0.535261 0.798025 B\n0.171310 0.712263 0.453303 B\n0.667917 0.964828 0.700616 B\n0.589673 0.014886 0.309698 O\n0.181678 0.168085 0.346828 O\n0.709265 0.168942 0.490071 O\n0.283428 0.334675 0.008680 O\n0.783120 0.082947 0.757846 O\n0.822232 0.327212 0.157249 O\n0.322273 0.079920 0.906426 O\n0.088215 0.264723 0.559157 O\n0.410844 0.483946 0.187838 O\n0.910255 0.233600 0.937625 O\n0.679389 0.422191 0.593044 O\n0.216565 0.415380 0.741157 O\n0.783859 0.584551 0.258848 O\n0.320405 0.578518 0.406321 O\n0.090323 0.766656 0.063006 O\n0.589355 0.516252 0.812589 O\n0.912092 0.735092 0.440717 O\n0.679446 0.918972 0.096139 O\n0.177304 0.669812 0.843589 O\n0.208571 0.921643 0.241256 O\n0.716564 0.666973 0.992328 O\n0.291616 0.830289 0.509863 O\n0.819554 0.831281 0.653872 O\n0.409006 0.984269 0.687070 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1842133997730686,
"density_atomic": 0.09506424312061784,
"volume": 504.9217079348902,
"volume_molar": 6.334811662423996,
"formula_full": "Li8 Mn5 Fe3 B8 O24",
"formula_reduced": "Li8Mn5Fe3(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -376.14809154,
"energy_per_atom": -7.83641857375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.55209154,
"band_gap": 2.9490000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 37.0089983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.670000Z",
"spacegroup": 1
},
{
"id": "mp-768077",
"created_at": "2022-09-04T14:48:08.718678Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n5.245455 0.000000 0.000000\n-0.018940 6.550789 0.000000\n-0.144837 -0.222770 17.902052\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.762227 0.719578 0.959292 Na\n0.251090 0.988860 0.868220 Na\n0.748638 0.013052 0.632109 Na\n0.237249 0.257737 0.540919 Na\n0.763721 0.758998 0.458907 Na\n0.252388 0.512886 0.368159 Na\n0.750491 0.010368 0.131592 Na\n0.238008 0.280550 0.040062 Na\n0.783721 0.263214 0.827186 Fe\n0.216212 0.738522 0.672808 Fe\n0.783519 0.236930 0.327342 Fe\n0.215756 0.733238 0.172757 Fe\n0.710642 0.754894 0.787696 P\n0.289242 0.247033 0.712370 P\n0.710609 0.746591 0.287717 P\n0.288886 0.244467 0.212189 P\n0.729838 0.237299 0.967509 C\n0.270408 0.752540 0.532541 C\n0.729810 0.254996 0.467668 C\n0.270124 0.763187 0.032412 C\n0.299080 0.769630 0.962401 O\n0.956061 0.244296 0.936201 O\n0.536468 0.245915 0.920571 O\n0.773513 0.939291 0.840353 O\n0.762802 0.563501 0.835261 O\n0.127638 0.242342 0.784091 O\n0.423829 0.765799 0.764679 O\n0.576054 0.235074 0.735372 O\n0.872423 0.759482 0.716016 O\n0.237744 0.437886 0.664541 O\n0.225697 0.062268 0.659891 O\n0.463919 0.757559 0.579534 O\n0.044165 0.757773 0.563878 O\n0.702119 0.233970 0.537423 O\n0.298743 0.739388 0.462478 O\n0.955728 0.264389 0.436330 O\n0.535944 0.263800 0.421004 O\n0.761104 0.935433 0.339030 O\n0.775852 0.559471 0.336750 O\n0.127521 0.257575 0.283880 O\n0.423398 0.735531 0.264939 O\n0.575853 0.234957 0.235125 O\n0.871435 0.756486 0.215916 O\n0.239265 0.431390 0.161540 O\n0.222919 0.055252 0.162703 O\n0.463323 0.756049 0.079454 O\n0.043754 0.755936 0.063657 O\n0.701063 0.229546 0.037528 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.772889962716151,
"density_atomic": 0.07803000708783264,
"volume": 615.147964115522,
"volume_molar": 7.7177242252731295,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.27513989,
"energy_per_atom": -7.276565414375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.01513989,
"band_gap": 2.1590000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9993092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.504000Z",
"spacegroup": 1
},
{
"id": "mp-505088",
"created_at": "2022-09-04T14:48:09.607168Z",
"structure_string": "Nb8 Te32 I8\n1.0\n16.137289 0.000000 0.000000\n0.000000 8.169770 0.000000\n0.000000 2.104597 13.307114\nNb Te I\n8 32 8\ndirect\n0.749269 0.246240 0.504465 Nb\n0.244151 0.754872 0.244372 Nb\n0.755849 0.245128 0.755628 Nb\n0.750731 0.246240 0.004465 Nb\n0.249269 0.753760 0.995535 Nb\n0.250731 0.753760 0.495535 Nb\n0.255849 0.754872 0.744372 Nb\n0.744151 0.245128 0.255628 Nb\n0.219252 0.474029 0.647207 Te\n0.780748 0.525971 0.352793 Te\n0.167633 0.989528 0.834904 Te\n0.890921 0.256767 0.375469 Te\n0.667633 0.010472 0.665096 Te\n0.109079 0.743233 0.624531 Te\n0.664518 0.477335 0.603120 Te\n0.719252 0.525971 0.852793 Te\n0.790567 0.967145 0.908743 Te\n0.340044 0.522928 0.885952 Te\n0.342720 0.982592 0.860087 Te\n0.835482 0.477335 0.103120 Te\n0.609079 0.256767 0.875469 Te\n0.709433 0.967145 0.408743 Te\n0.290567 0.032855 0.591257 Te\n0.164518 0.522665 0.896880 Te\n0.335482 0.522665 0.396880 Te\n0.840044 0.477072 0.614048 Te\n0.157280 0.982592 0.360087 Te\n0.899160 0.240017 0.885353 Te\n0.390921 0.743233 0.124531 Te\n0.842720 0.017408 0.639913 Te\n0.657280 0.017408 0.139913 Te\n0.209433 0.032855 0.091257 Te\n0.332367 0.989528 0.334904 Te\n0.159956 0.522928 0.385952 Te\n0.100840 0.759983 0.114647 Te\n0.280748 0.474029 0.147207 Te\n0.399160 0.759983 0.614647 Te\n0.600840 0.240017 0.385353 Te\n0.832367 0.010472 0.165096 Te\n0.659956 0.477072 0.114048 Te\n0.969430 0.620037 0.856224 I\n0.034662 0.125441 0.617324 I\n0.530570 0.620037 0.356224 I\n0.465338 0.125441 0.117324 I\n0.469430 0.379963 0.643776 I\n0.534662 0.874559 0.882676 I\n0.030570 0.379963 0.143776 I\n0.965338 0.874559 0.382676 I\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Nb",
"Te",
"I"
],
"chemical_system": "I-Nb-Te",
"density": 5.529209961395539,
"density_atomic": 0.0273600541739075,
"volume": 1754.3824911639329,
"volume_molar": 22.010704809726374,
"formula_full": "Nb8 Te32 I8",
"formula_reduced": "NbTe4I",
"formula_anonymous": "ABC4",
"energy": -226.38000108,
"energy_per_atom": -4.7162500225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.84400108,
"band_gap": 0.2818000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.889000Z",
"spacegroup": 14
},
{
"id": "mp-557882",
"created_at": "2022-09-04T14:48:01.994165Z",
"structure_string": "Ba4 Cr16 S28\n1.0\n22.942386 0.000000 0.000000\n0.000000 6.012993 0.000000\n0.000000 0.004272 6.824378\nBa Cr S\n4 16 28\ndirect\n0.172742 0.890392 0.627067 Ba\n0.327258 0.390392 0.627067 Ba\n0.827258 0.109608 0.372933 Ba\n0.672742 0.609608 0.372933 Ba\n0.374523 0.744525 0.128429 Cr\n0.746446 0.883633 0.871184 Cr\n0.625477 0.255475 0.871571 Cr\n0.998949 0.264328 0.624559 Cr\n0.992637 0.254021 0.124244 Cr\n0.501051 0.764328 0.624559 Cr\n0.507363 0.754021 0.124244 Cr\n0.498949 0.235672 0.375441 Cr\n0.492637 0.245979 0.875756 Cr\n0.125477 0.244525 0.128429 Cr\n0.246446 0.616367 0.128816 Cr\n0.874523 0.755475 0.871571 Cr\n0.001051 0.735672 0.375441 Cr\n0.007363 0.745979 0.875756 Cr\n0.753554 0.383633 0.871184 Cr\n0.253554 0.116367 0.128816 Cr\n0.940512 0.436527 0.872128 S\n0.559914 0.919370 0.377798 S\n0.559488 0.936527 0.872128 S\n0.169691 0.885357 0.127568 S\n0.944098 0.914549 0.627833 S\n0.200720 0.364224 0.899075 S\n0.941051 0.905275 0.122985 S\n0.799367 0.636807 0.640483 S\n0.444098 0.585451 0.372167 S\n0.055902 0.085451 0.372167 S\n0.059914 0.580630 0.622202 S\n0.200633 0.363193 0.359517 S\n0.555902 0.414549 0.627833 S\n0.700720 0.135776 0.100925 S\n0.330309 0.385357 0.127568 S\n0.830309 0.114643 0.872432 S\n0.299367 0.863193 0.359517 S\n0.440086 0.080630 0.622202 S\n0.440512 0.063473 0.127872 S\n0.669691 0.614643 0.872432 S\n0.558949 0.405275 0.122985 S\n0.441051 0.594725 0.877015 S\n0.299280 0.864224 0.899075 S\n0.058949 0.094725 0.877015 S\n0.940086 0.419370 0.377798 S\n0.059488 0.563473 0.127872 S\n0.700633 0.136807 0.640483 S\n0.799280 0.635776 0.100925 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"S"
],
"chemical_system": "Ba-Cr-S",
"density": 4.019884439803108,
"density_atomic": 0.05098575825558111,
"volume": 941.4393674285647,
"volume_molar": 11.811417474292032,
"formula_full": "Ba4 Cr16 S28",
"formula_reduced": "BaCr4S7",
"formula_anonymous": "AB4C7",
"energy": -336.95625158,
"energy_per_atom": -7.019921907916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.87225158,
"band_gap": 0.0303000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9998954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.659000Z",
"spacegroup": 14
},
{
"id": "mp-1195958",
"created_at": "2022-09-04T14:48:01.999551Z",
"structure_string": "Cu4 Ag4 As8 O32\n1.0\n7.558112 0.000000 0.000000\n0.000000 9.147678 0.000000\n0.000000 2.504782 9.239617\nCu Ag As O\n4 4 8 32\ndirect\n0.319613 0.609752 0.995725 Cu\n0.819613 0.390248 0.504275 Cu\n0.680387 0.390248 0.004275 Cu\n0.180387 0.609752 0.495725 Cu\n0.750262 0.796492 0.490115 Ag\n0.250262 0.203508 0.009885 Ag\n0.249738 0.203508 0.509885 Ag\n0.749738 0.796492 0.990115 Ag\n0.207802 0.943606 0.332002 As\n0.707802 0.056394 0.167998 As\n0.792198 0.056394 0.667998 As\n0.292198 0.943606 0.832002 As\n0.008593 0.514777 0.809699 As\n0.508593 0.485223 0.690301 As\n0.991407 0.485223 0.190301 As\n0.491407 0.514777 0.309699 As\n0.405726 0.913414 0.421869 O\n0.905726 0.086586 0.078131 O\n0.594274 0.086586 0.578131 O\n0.094274 0.913414 0.921869 O\n0.062083 0.789233 0.395348 O\n0.562083 0.210767 0.104652 O\n0.937917 0.210767 0.604652 O\n0.437917 0.789233 0.895348 O\n0.260690 0.973366 0.150148 O\n0.760690 0.026634 0.349852 O\n0.739310 0.026634 0.849852 O\n0.239310 0.973366 0.650148 O\n0.113901 0.110241 0.352705 O\n0.613901 0.889759 0.147295 O\n0.886099 0.889759 0.647295 O\n0.386099 0.110241 0.852705 O\n0.047802 0.326319 0.865082 O\n0.547802 0.673681 0.634918 O\n0.952198 0.673681 0.134918 O\n0.452198 0.326319 0.365082 O\n0.171040 0.638898 0.836657 O\n0.671040 0.361102 0.663343 O\n0.828960 0.361102 0.163343 O\n0.328960 0.638898 0.336657 O\n0.980898 0.578247 0.621165 O\n0.480898 0.421753 0.878835 O\n0.019102 0.421753 0.378835 O\n0.519102 0.578247 0.121165 O\n0.807921 0.556950 0.886874 O\n0.307921 0.443050 0.613126 O\n0.192079 0.443050 0.113126 O\n0.692079 0.556950 0.386874 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cu",
"Ag",
"As",
"O"
],
"chemical_system": "Ag-As-Cu-O",
"density": 4.6711254017644235,
"density_atomic": 0.07513859602395116,
"volume": 638.8194954387959,
"volume_molar": 8.014710253676263,
"formula_full": "Cu4 Ag4 As8 O32",
"formula_reduced": "CuAg(AsO4)2",
"formula_anonymous": "ABC2D8",
"energy": -273.23979061,
"energy_per_atom": -5.692495637708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.25579061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0014683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.327000Z",
"spacegroup": 14
},
{
"id": "mp-1200957",
"created_at": "2022-09-04T14:48:10.383084Z",
"structure_string": "V4 In4 Te8 O32\n1.0\n0.000000 -5.265432 0.000000\n-8.068336 0.000000 0.625549\n0.071649 0.000000 -17.023746\nV In Te O\n4 4 8 32\ndirect\n0.202978 0.856588 0.574378 V\n0.297022 0.356588 0.074378 V\n0.797022 0.143412 0.425622 V\n0.702978 0.643412 0.925622 V\n0.722986 0.653808 0.674258 In\n0.777014 0.153808 0.174258 In\n0.277014 0.346192 0.325742 In\n0.222986 0.846192 0.825742 In\n0.245011 0.436161 0.777790 Te\n0.254989 0.936161 0.277790 Te\n0.754989 0.563839 0.222210 Te\n0.745011 0.063839 0.722210 Te\n0.140678 0.362184 0.569256 Te\n0.359322 0.862184 0.069256 Te\n0.859322 0.637816 0.430744 Te\n0.640678 0.137816 0.930744 Te\n0.532317 0.447415 0.712612 O\n0.967683 0.947415 0.212612 O\n0.467683 0.552585 0.287388 O\n0.032317 0.052585 0.787388 O\n0.895083 0.536609 0.569733 O\n0.604917 0.036609 0.069733 O\n0.104917 0.463391 0.430267 O\n0.395083 0.963391 0.930267 O\n0.931259 0.879700 0.641620 O\n0.568741 0.379700 0.141620 O\n0.068741 0.120300 0.358380 O\n0.431259 0.620300 0.858380 O\n0.566321 0.864265 0.748143 O\n0.933679 0.364265 0.248143 O\n0.433679 0.135735 0.251857 O\n0.066321 0.635735 0.751857 O\n0.397656 0.696199 0.596776 O\n0.102344 0.196199 0.096776 O\n0.602344 0.303801 0.403224 O\n0.897656 0.803801 0.903224 O\n0.061355 0.317318 0.676938 O\n0.438645 0.817318 0.176938 O\n0.938645 0.682682 0.323062 O\n0.561355 0.182682 0.823062 O\n0.912901 0.188188 0.527850 O\n0.587099 0.688188 0.027850 O\n0.087099 0.811812 0.472150 O\n0.412901 0.311812 0.972150 O\n0.368088 0.030033 0.583155 O\n0.131912 0.530033 0.083155 O\n0.631912 0.969967 0.416845 O\n0.868088 0.469967 0.916845 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"V",
"In",
"Te",
"O"
],
"chemical_system": "In-O-Te-V",
"density": 5.043293229237598,
"density_atomic": 0.0663910994424556,
"volume": 722.9884789241055,
"volume_molar": 9.070704974873452,
"formula_full": "V4 In4 Te8 O32",
"formula_reduced": "VIn(TeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -320.24765325,
"energy_per_atom": -6.671826109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.46365325,
"band_gap": 2.9841,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.540000Z",
"spacegroup": 14
},
{
"id": "mp-625174",
"created_at": "2022-09-04T14:48:01.693055Z",
"structure_string": "H20 I4 O24\n1.0\n18.678533 0.000000 0.000000\n0.000000 4.979868 0.000000\n0.000000 3.170495 5.083162\nH I O\n20 4 24\ndirect\n0.498825 0.333357 0.841137 H\n0.001175 0.333357 0.341137 H\n0.501175 0.666643 0.158863 H\n0.998825 0.666643 0.658863 H\n0.441291 0.833288 0.663037 H\n0.058709 0.833288 0.163037 H\n0.558709 0.166712 0.336963 H\n0.941291 0.166712 0.836963 H\n0.307175 0.652665 0.914661 H\n0.192825 0.652665 0.414661 H\n0.692825 0.347335 0.085339 H\n0.807175 0.347335 0.585339 H\n0.368381 0.582952 0.379827 H\n0.131619 0.582952 0.879827 H\n0.631619 0.417048 0.620173 H\n0.868381 0.417048 0.120173 H\n0.280590 0.101383 0.121780 H\n0.219410 0.101383 0.621780 H\n0.719410 0.898617 0.878220 H\n0.780590 0.898617 0.378220 H\n0.378637 0.124234 0.832056 I\n0.121363 0.124234 0.332056 I\n0.621363 0.875766 0.167944 I\n0.878637 0.875766 0.667944 I\n0.448480 0.424460 0.809510 O\n0.051520 0.424460 0.309510 O\n0.551520 0.575540 0.190490 O\n0.948480 0.575540 0.690490 O\n0.417832 0.784907 0.127044 O\n0.082168 0.784907 0.627044 O\n0.582168 0.215093 0.872956 O\n0.917832 0.215093 0.372956 O\n0.434555 0.064243 0.592602 O\n0.065445 0.064243 0.092602 O\n0.565445 0.935757 0.407398 O\n0.934555 0.935757 0.907398 O\n0.296367 0.883575 0.832382 O\n0.203633 0.883575 0.332382 O\n0.703633 0.116425 0.167618 O\n0.796367 0.116425 0.667618 O\n0.333441 0.470421 0.534693 O\n0.166559 0.470421 0.034693 O\n0.666559 0.529579 0.465307 O\n0.833441 0.529579 0.965307 O\n0.322522 0.245335 0.039388 O\n0.177478 0.245335 0.539388 O\n0.677478 0.754665 0.960612 O\n0.822522 0.754665 0.460612 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"H",
"I",
"O"
],
"chemical_system": "H-I-O",
"density": 3.2021094529839575,
"density_atomic": 0.10151885043435653,
"volume": 472.81859275029376,
"volume_molar": 5.9320419155987185,
"formula_full": "H20 I4 O24",
"formula_reduced": "H5IO6",
"formula_anonymous": "AB5C6",
"energy": -240.62185612,
"energy_per_atom": -5.012955335833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.13385612,
"band_gap": 2.3769,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.518000Z",
"spacegroup": 14
},
{
"id": "mp-1049234",
"created_at": "2022-09-04T14:48:10.422696Z",
"structure_string": "Ba6 Y3 Cr6 F33\n1.0\n3.954931 -6.850142 0.000000\n3.954931 6.850142 0.000000\n0.000000 0.000000 14.140209\nBa Y Cr F\n6 3 6 33\ndirect\n0.557005 0.199133 0.667223 Ba\n0.182115 0.514474 0.811014 Ba\n0.642129 0.442995 0.000556 Ba\n0.485526 0.667641 0.477681 Ba\n0.332359 0.817885 0.144348 Ba\n0.800867 0.357871 0.333889 Ba\n0.150354 0.002944 0.883484 Y\n0.852590 0.849646 0.216817 Y\n0.997056 0.147410 0.550150 Y\n0.639039 0.994431 0.889659 Cr\n0.770365 0.749174 0.724075 Cr\n0.250826 0.021192 0.390742 Cr\n0.355392 0.360961 0.222992 Cr\n0.978808 0.229635 0.057408 Cr\n0.005569 0.644608 0.556326 Cr\n0.690085 0.101656 0.025441 F\n0.507148 0.712209 0.926967 F\n0.411571 0.309915 0.358774 F\n0.095505 0.423616 0.475202 F\n0.541722 0.273555 0.179852 F\n0.923187 0.620819 0.184510 F\n0.576384 0.671889 0.141868 F\n0.379181 0.302367 0.851177 F\n0.731833 0.458278 0.513185 F\n0.262281 0.340533 0.086144 F\n0.328111 0.904495 0.808535 F\n0.898344 0.588429 0.692107 F\n0.331392 0.028113 0.001050 F\n0.035307 0.497051 0.020131 F\n0.696721 0.668608 0.334383 F\n0.287791 0.794939 0.593634 F\n0.996212 0.164762 0.899626 F\n0.078253 0.737719 0.419477 F\n0.008319 0.054668 0.398872 F\n0.971887 0.303279 0.667716 F\n0.046350 0.991681 0.732205 F\n0.502949 0.538257 0.686798 F\n0.461743 0.964693 0.353464 F\n0.168550 0.003788 0.232959 F\n0.659467 0.921747 0.752811 F\n0.726445 0.268167 0.846518 F\n0.205061 0.492852 0.260300 F\n0.916620 0.703066 0.884725 F\n0.786446 0.083380 0.218059 F\n0.945332 0.953650 0.065538 F\n0.697633 0.076813 0.517844 F\n0.835238 0.831450 0.566292 F\n0.296934 0.213554 0.551392 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Cr",
"F"
],
"chemical_system": "Ba-Cr-F-Y",
"density": 4.398817879100709,
"density_atomic": 0.06264940170048523,
"volume": 766.1685299003938,
"volume_molar": 9.61244736029675,
"formula_full": "Ba6 Y3 Cr6 F33",
"formula_reduced": "Ba2YCr2F11",
"formula_anonymous": "AB2C2D11",
"energy": -328.70343999,
"energy_per_atom": -6.8479883331249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.46343999,
"band_gap": 3.1167,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0023648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.082000Z",
"spacegroup": 145
},
{
"id": "mp-1237301",
"created_at": "2022-09-04T14:48:09.665368Z",
"structure_string": "Nd4 P8 H12 O24\n1.0\n9.942048 0.000000 0.000000\n0.000000 8.281222 0.000000\n0.000000 3.182233 8.022930\nNd P H O\n4 8 12 24\ndirect\n0.036057 0.744371 0.519132 Nd\n0.536057 0.255629 0.980868 Nd\n0.963943 0.255629 0.480868 Nd\n0.463943 0.744371 0.019132 Nd\n0.881936 0.444779 0.809562 P\n0.381936 0.555221 0.690438 P\n0.118064 0.555221 0.190438 P\n0.618064 0.444779 0.309562 P\n0.653396 0.904907 0.387359 P\n0.153396 0.095093 0.112641 P\n0.346604 0.095093 0.612641 P\n0.846604 0.904907 0.887359 P\n0.634981 0.869019 0.561222 H\n0.134981 0.130981 0.938778 H\n0.365019 0.130981 0.438778 H\n0.865019 0.869019 0.061222 H\n0.964898 0.348532 0.944538 H\n0.464898 0.651468 0.555462 H\n0.035102 0.651468 0.055462 H\n0.535102 0.348532 0.444538 H\n0.333824 0.466857 0.435423 H\n0.833824 0.533143 0.064577 H\n0.666176 0.533143 0.564577 H\n0.166176 0.466857 0.935423 H\n0.739435 0.373770 0.857143 O\n0.239435 0.626230 0.642857 O\n0.260565 0.626230 0.142857 O\n0.760565 0.373770 0.357143 O\n0.574263 0.064652 0.284576 O\n0.074263 0.935348 0.215424 O\n0.425737 0.935348 0.715424 O\n0.925737 0.064652 0.784576 O\n0.135333 0.031036 0.472980 O\n0.635333 0.968964 0.027020 O\n0.864667 0.968964 0.527020 O\n0.364667 0.031036 0.972980 O\n0.903779 0.639547 0.776130 O\n0.403779 0.360453 0.723870 O\n0.096221 0.360453 0.223870 O\n0.596221 0.639547 0.276130 O\n0.817110 0.924570 0.378502 O\n0.317110 0.075430 0.121498 O\n0.182890 0.075430 0.621498 O\n0.682890 0.924570 0.878502 O\n0.939458 0.426334 0.649081 O\n0.439458 0.573666 0.850919 O\n0.060542 0.573666 0.350919 O\n0.560542 0.426334 0.149081 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Nd",
"P",
"H",
"O"
],
"chemical_system": "H-Nd-O-P",
"density": 3.069051651786794,
"density_atomic": 0.07266712056148897,
"volume": 660.5463327721055,
"volume_molar": 8.287297905115459,
"formula_full": "Nd4 P8 H12 O24",
"formula_reduced": "NdP2(HO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -294.57214108,
"energy_per_atom": -6.1369196058333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.26414108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.058000Z",
"spacegroup": 14
}
]
}