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=is_gap_direct&page=10370",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10368",
"results": [
{
"id": "mp-19928",
"created_at": "2022-09-04T14:41:34.274806Z",
"structure_string": "Hf2 Cu1 Sb3\n1.0\n3.913674 0.000000 0.000000\n0.000000 3.913674 0.000000\n0.000000 0.000000 8.585317\nHf Cu Sb\n2 1 3\ndirect\n0.000000 0.500000 0.737232 Hf\n0.500000 0.000000 0.262768 Hf\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.377400 Sb\n0.500000 0.000000 0.622600 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Hf",
"Cu",
"Sb"
],
"chemical_system": "Cu-Hf-Sb",
"density": 9.922904424279498,
"density_atomic": 0.04562738936456734,
"volume": 131.49996271010397,
"volume_molar": 13.198521422916622,
"formula_full": "Hf2 Cu1 Sb3",
"formula_reduced": "Hf2CuSb3",
"formula_anonymous": "AB2C3",
"energy": -39.09692406,
"energy_per_atom": -6.51615401,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.52092406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.575000Z",
"spacegroup": 115
},
{
"id": "mp-1666930",
"created_at": "2022-09-04T14:41:34.129970Z",
"structure_string": "Li10 Cr4 Co6 O20\n1.0\n-1.024904 4.969549 -0.146168\n-2.723644 2.283104 6.948223\n10.152077 0.391035 0.077657\nLi Cr Co O\n10 4 6 20\ndirect\n0.006180 0.504245 0.250136 Li\n0.998993 0.502325 0.751099 Li\n0.501472 0.417095 0.104972 Li\n0.495723 0.413982 0.602508 Li\n0.490729 0.588526 0.392266 Li\n0.500190 0.585889 0.899377 Li\n0.511727 0.782297 0.203379 Li\n0.513990 0.787641 0.698304 Li\n0.492354 0.212477 0.302255 Li\n0.484841 0.213104 0.798128 Li\n0.005326 0.694598 0.055334 Cr\n0.999853 0.696345 0.547068 Cr\n0.999282 0.303133 0.449844 Cr\n0.000724 0.303925 0.949275 Cr\n0.499711 0.998672 0.497437 Co\n0.502104 0.998295 0.000945 Co\n0.999252 0.898756 0.350438 Co\n0.009550 0.888592 0.845444 Co\n0.993513 0.109725 0.156595 Co\n0.987334 0.114396 0.655401 Co\n0.233321 0.859392 0.026830 O\n0.232219 0.866494 0.517637 O\n0.757037 0.132643 0.472756 O\n0.771073 0.137845 0.972846 O\n0.770908 0.945864 0.178956 O\n0.750450 0.947876 0.661437 O\n0.237831 0.043955 0.335194 O\n0.240394 0.050672 0.828020 O\n0.770772 0.544507 0.070060 O\n0.767352 0.548368 0.567269 O\n0.231969 0.450073 0.430137 O\n0.232279 0.452773 0.930674 O\n0.260021 0.229775 0.112155 O\n0.252110 0.229527 0.610070 O\n0.757310 0.773139 0.384941 O\n0.744274 0.768846 0.890299 O\n0.229256 0.667512 0.229784 O\n0.225437 0.669100 0.725410 O\n0.774096 0.331800 0.272357 O\n0.769046 0.335824 0.772963 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.414166019631061,
"density_atomic": 0.11181175306021376,
"volume": 357.74414500467475,
"volume_molar": 5.385963993210004,
"formula_full": "Li10 Cr4 Co6 O20",
"formula_reduced": "Li5Cr2Co3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -275.89365594000003,
"energy_per_atom": -6.897341398500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.32965594,
"band_gap": 0.4173,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.945000Z",
"spacegroup": 1
},
{
"id": "mp-559577",
"created_at": "2022-09-04T14:41:34.135757Z",
"structure_string": "Na20 U16 W10 O88\n1.0\n11.937802 12.517687 0.000000\n-11.937802 12.517687 0.000000\n0.000000 0.560765 6.815896\nNa U W O\n20 16 10 88\ndirect\n0.872121 0.627466 0.316974 Na\n0.957706 0.546822 0.793990 Na\n0.952856 0.047144 0.250000 Na\n0.127879 0.372534 0.683026 Na\n0.788996 0.704895 0.827338 Na\n0.627466 0.872121 0.816974 Na\n0.392611 0.607389 0.250000 Na\n0.546822 0.957706 0.293990 Na\n0.893796 0.106204 0.750000 Na\n0.704895 0.788996 0.327338 Na\n0.106204 0.893796 0.250000 Na\n0.042294 0.453178 0.206010 Na\n0.372534 0.127879 0.183026 Na\n0.547416 0.452584 0.250000 Na\n0.211004 0.295105 0.172662 Na\n0.047144 0.952856 0.750000 Na\n0.453178 0.042294 0.706010 Na\n0.607389 0.392611 0.750000 Na\n0.452584 0.547416 0.750000 Na\n0.295105 0.211004 0.672662 Na\n0.502137 0.250679 0.484185 U\n0.592518 0.661154 0.045255 U\n0.250687 0.998278 0.904958 U\n0.001722 0.749313 0.595042 U\n0.998278 0.250687 0.404958 U\n0.749313 0.001722 0.095042 U\n0.838590 0.906321 0.626335 U\n0.661154 0.592518 0.545255 U\n0.407482 0.338846 0.954745 U\n0.749321 0.497863 0.015815 U\n0.906321 0.838590 0.126335 U\n0.497863 0.749321 0.515815 U\n0.093679 0.161410 0.873665 U\n0.161410 0.093679 0.373665 U\n0.338846 0.407482 0.454745 U\n0.250679 0.502137 0.984185 U\n0.662411 0.067373 0.622136 W\n0.569541 0.168988 0.963819 W\n0.932627 0.337589 0.877864 W\n0.430459 0.831012 0.036181 W\n0.337589 0.932627 0.377864 W\n0.168988 0.569541 0.463819 W\n0.831012 0.430459 0.536181 W\n0.246384 0.753616 0.250000 W\n0.067373 0.662411 0.122136 W\n0.753616 0.246384 0.750000 W\n0.667578 0.250643 0.914379 O\n0.742634 0.000164 0.723282 O\n0.670887 0.930291 0.125874 O\n0.999836 0.257366 0.776718 O\n0.805743 0.431156 0.280451 O\n0.654650 0.090211 0.932930 O\n0.159039 0.592251 0.147264 O\n0.928122 0.172182 0.442946 O\n0.593525 0.680295 0.365160 O\n0.981681 0.915008 0.109254 O\n0.814206 0.935522 0.320029 O\n0.069709 0.329113 0.374126 O\n0.086257 0.173341 0.550503 O\n0.570010 0.331195 0.475572 O\n0.064478 0.185794 0.179971 O\n0.156476 0.754061 0.125119 O\n0.749357 0.332422 0.585621 O\n0.689895 0.065786 0.359610 O\n0.754061 0.156476 0.625119 O\n0.407749 0.840961 0.352736 O\n0.245939 0.843524 0.374881 O\n0.406475 0.319705 0.634840 O\n0.897712 0.507029 0.513970 O\n0.511867 0.256340 0.855099 O\n0.418785 0.478480 0.421066 O\n0.492971 0.102288 0.986030 O\n0.934214 0.310105 0.140390 O\n0.438550 0.317296 0.258991 O\n0.592251 0.159039 0.647264 O\n0.682704 0.561450 0.241009 O\n0.826659 0.913743 0.949497 O\n0.317296 0.438550 0.758991 O\n0.760077 0.833190 0.646131 O\n0.102288 0.492971 0.486030 O\n0.071878 0.827818 0.557054 O\n0.172182 0.928122 0.942946 O\n0.090211 0.654650 0.432930 O\n0.830474 0.566834 0.000221 O\n0.331195 0.570010 0.975572 O\n0.744218 0.660197 0.512475 O\n0.239923 0.166810 0.353869 O\n0.840961 0.407749 0.852736 O\n0.843524 0.245939 0.874881 O\n0.935522 0.814206 0.820029 O\n0.310105 0.934214 0.640390 O\n0.431156 0.805743 0.780451 O\n0.827818 0.071878 0.057054 O\n0.930291 0.670887 0.625874 O\n0.668805 0.429990 0.024428 O\n0.478480 0.418785 0.921066 O\n0.909789 0.345350 0.567070 O\n0.000164 0.742634 0.223282 O\n0.084992 0.018319 0.390746 O\n0.065786 0.689895 0.859610 O\n0.257366 0.999836 0.276718 O\n0.488133 0.743660 0.144901 O\n0.329113 0.069709 0.874126 O\n0.256340 0.511867 0.355099 O\n0.185794 0.064478 0.679971 O\n0.586415 0.999049 0.631956 O\n0.561450 0.682704 0.741009 O\n0.339803 0.255782 0.987525 O\n0.018319 0.084992 0.890746 O\n0.000951 0.413585 0.868044 O\n0.999049 0.586415 0.131956 O\n0.194257 0.568844 0.719549 O\n0.521520 0.581215 0.078934 O\n0.433166 0.169526 0.499779 O\n0.166810 0.239923 0.853869 O\n0.743660 0.488133 0.644901 O\n0.581215 0.521520 0.578934 O\n0.169526 0.433166 0.999779 O\n0.913743 0.826659 0.449497 O\n0.429990 0.668805 0.524428 O\n0.680295 0.593525 0.865160 O\n0.915008 0.981681 0.609254 O\n0.332422 0.749357 0.085621 O\n0.568844 0.194257 0.219549 O\n0.255782 0.339803 0.487525 O\n0.566834 0.830474 0.500221 O\n0.833190 0.760077 0.146131 O\n0.413585 0.000951 0.368044 O\n0.319705 0.406475 0.134840 O\n0.250643 0.667578 0.414379 O\n0.173341 0.086257 0.050503 O\n0.507029 0.897712 0.013970 O\n0.345350 0.909789 0.067070 O\n0.660197 0.744218 0.012475 O\n",
"nsites": 134,
"nelements": 4,
"elements": [
"Na",
"U",
"W",
"O"
],
"chemical_system": "Na-O-U-W",
"density": 6.125673608851541,
"density_atomic": 0.06578144180195135,
"volume": 2037.0486922958416,
"volume_molar": 9.154771611924991,
"formula_full": "Na20 U16 W10 O88",
"formula_reduced": "Na10U8W5O44",
"formula_anonymous": "A5B8C10D44",
"energy": -1162.85987261,
"energy_per_atom": -8.678058750820895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1058.02387261,
"band_gap": 1.7426,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4531689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.207000Z",
"spacegroup": 15
},
{
"id": "mp-569704",
"created_at": "2022-09-04T14:41:34.138061Z",
"structure_string": "Tl4 Ni2 C8 N8\n1.0\n7.384986 0.000000 0.000000\n0.000000 6.313242 0.000000\n0.000000 3.746277 9.127981\nTl Ni C N\n4 2 8 8\ndirect\n0.347297 0.697927 0.579787 Tl\n0.152703 0.697927 0.079787 Tl\n0.847297 0.302073 0.920213 Tl\n0.652703 0.302073 0.420213 Tl\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.154187 0.249373 0.440943 C\n0.501109 0.005027 0.811620 C\n0.498891 0.994973 0.188380 C\n0.845813 0.750627 0.559057 C\n0.001109 0.994973 0.688380 C\n0.654187 0.750627 0.059057 C\n0.998891 0.005027 0.311620 C\n0.345813 0.249373 0.940943 C\n0.498230 0.990820 0.308498 N\n0.745167 0.594029 0.597530 N\n0.501770 0.009180 0.691502 N\n0.998230 0.009180 0.191502 N\n0.754833 0.594029 0.097530 N\n0.001770 0.990820 0.808498 N\n0.245167 0.405971 0.902470 N\n0.254833 0.405971 0.402470 N\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Tl",
"Ni",
"C",
"N"
],
"chemical_system": "C-N-Ni-Tl",
"density": 4.460062864009378,
"density_atomic": 0.051694678652294934,
"volume": 425.5757183050664,
"volume_molar": 11.649440362141902,
"formula_full": "Tl4 Ni2 C8 N8",
"formula_reduced": "Tl2Ni(CN)4",
"formula_anonymous": "AB2C4D4",
"energy": -159.14717736,
"energy_per_atom": -7.233962607272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.25917736,
"band_gap": 2.2866,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025671,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.579000Z",
"spacegroup": 14
},
{
"id": "mp-1037209",
"created_at": "2022-09-04T14:41:34.142758Z",
"structure_string": "Y1 Mg30 Nb1 O32\n1.0\n8.644093 0.000000 0.000000\n0.000000 8.644093 0.000000\n0.000000 0.000000 8.641822\nY Mg Nb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254597 0.254597 0.000000 Mg\n0.745403 0.254597 0.000000 Mg\n0.254597 0.745403 0.000000 Mg\n0.745403 0.745403 0.000000 Mg\n0.250858 0.250858 0.500000 Mg\n0.749142 0.250858 0.500000 Mg\n0.250858 0.749142 0.500000 Mg\n0.749142 0.749142 0.500000 Mg\n0.256342 0.000000 0.256510 Mg\n0.743658 0.000000 0.256510 Mg\n0.249204 0.500000 0.252617 Mg\n0.750796 0.500000 0.252617 Mg\n0.256342 0.000000 0.743490 Mg\n0.743658 0.000000 0.743490 Mg\n0.249204 0.500000 0.747383 Mg\n0.750796 0.500000 0.747383 Mg\n0.000000 0.256342 0.256510 Mg\n0.500000 0.249204 0.252617 Mg\n0.000000 0.743658 0.256510 Mg\n0.500000 0.750796 0.252617 Mg\n0.000000 0.256342 0.743490 Mg\n0.500000 0.249204 0.747383 Mg\n0.000000 0.743658 0.743490 Mg\n0.500000 0.750796 0.747383 Mg\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.259101 O\n0.500000 0.000000 0.252410 O\n0.000000 0.500000 0.252410 O\n0.500000 0.500000 0.262161 O\n0.000000 0.000000 0.740899 O\n0.500000 0.000000 0.747590 O\n0.000000 0.500000 0.747590 O\n0.500000 0.500000 0.737839 O\n0.249468 0.249468 0.249195 O\n0.750532 0.249468 0.249195 O\n0.249468 0.750532 0.249195 O\n0.750532 0.750532 0.249195 O\n0.249468 0.249468 0.750805 O\n0.750532 0.249468 0.750805 O\n0.249468 0.750532 0.750805 O\n0.750532 0.750532 0.750805 O\n0.258100 0.000000 0.000000 O\n0.741900 0.000000 0.000000 O\n0.238654 0.500000 0.000000 O\n0.761346 0.500000 0.000000 O\n0.250790 0.000000 0.500000 O\n0.749210 0.000000 0.500000 O\n0.248409 0.500000 0.500000 O\n0.751591 0.500000 0.500000 O\n0.000000 0.258100 0.000000 O\n0.500000 0.238654 0.000000 O\n0.000000 0.741900 0.000000 O\n0.500000 0.761346 0.000000 O\n0.000000 0.250790 0.500000 O\n0.500000 0.248409 0.500000 O\n0.000000 0.749210 0.500000 O\n0.500000 0.751591 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Nb",
"O"
],
"chemical_system": "Mg-Nb-O-Y",
"density": 3.659252953507579,
"density_atomic": 0.0991141808175805,
"volume": 645.7199108348774,
"volume_molar": 6.075962804034814,
"formula_full": "Y1 Mg30 Nb1 O32",
"formula_reduced": "YMg30NbO32",
"formula_anonymous": "ABC30D32",
"energy": -411.67321891,
"energy_per_atom": -6.43239404546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.68921891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1199869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.028000Z",
"spacegroup": 123
},
{
"id": "mp-679962",
"created_at": "2022-09-04T14:41:34.144930Z",
"structure_string": "Ti32 Se12\n1.0\n1.720325 12.770973 0.000000\n-1.720325 12.770973 0.000000\n0.000000 10.526837 16.700308\nTi Se\n32 12\ndirect\n0.925525 0.925525 0.567112 Ti\n0.298106 0.298106 0.464257 Ti\n0.831521 0.831521 0.340955 Ti\n0.209611 0.209611 0.869979 Ti\n0.701894 0.701894 0.535743 Ti\n0.261700 0.261700 0.043587 Ti\n0.934702 0.934702 0.054338 Ti\n0.489808 0.489808 0.916793 Ti\n0.775545 0.775545 0.603949 Ti\n0.095393 0.095393 0.586701 Ti\n0.487976 0.487976 0.425208 Ti\n0.168479 0.168479 0.659045 Ti\n0.074475 0.074475 0.432888 Ti\n0.738300 0.738300 0.956413 Ti\n0.512024 0.512024 0.574792 Ti\n0.650705 0.650705 0.803754 Ti\n0.349295 0.349295 0.196246 Ti\n0.666362 0.666362 0.153196 Ti\n0.562035 0.562035 0.712908 Ti\n0.790389 0.790389 0.130021 Ti\n0.333638 0.333638 0.846804 Ti\n0.510192 0.510192 0.083207 Ti\n0.872284 0.872284 0.933200 Ti\n0.437964 0.437964 0.287092 Ti\n0.046019 0.046019 0.282674 Ti\n0.127716 0.127716 0.066800 Ti\n0.802531 0.802531 0.754330 Ti\n0.197469 0.197469 0.245670 Ti\n0.953981 0.953981 0.717326 Ti\n0.904607 0.904607 0.413299 Ti\n0.065298 0.065298 0.945662 Ti\n0.224455 0.224455 0.396051 Ti\n0.757982 0.757982 0.280751 Se\n0.392515 0.392515 0.683929 Se\n0.367460 0.367460 0.530585 Se\n0.630437 0.630437 0.964393 Se\n0.070201 0.070201 0.808637 Se\n0.369563 0.369563 0.035607 Se\n0.445367 0.445367 0.824004 Se\n0.607485 0.607485 0.316071 Se\n0.554633 0.554633 0.175996 Se\n0.929799 0.929799 0.191363 Se\n0.242018 0.242018 0.719249 Se\n0.632540 0.632540 0.469415 Se\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Ti",
"Se"
],
"chemical_system": "Se-Ti",
"density": 5.6102589591723975,
"density_atomic": 0.05996028834403952,
"volume": 733.8190194739768,
"volume_molar": 10.043548699176068,
"formula_full": "Ti32 Se12",
"formula_reduced": "Ti8Se3",
"formula_anonymous": "A3B8",
"energy": -329.95807928,
"energy_per_atom": -7.499047256363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.29407928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1474819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.452000Z",
"spacegroup": 12
},
{
"id": "mp-1194699",
"created_at": "2022-09-04T14:41:34.165622Z",
"structure_string": "Rb28 Zn2 Ge32\n1.0\n7.373321 0.000000 0.000000\n0.000000 14.726988 0.000000\n0.000000 0.000000 21.318267\nRb Zn Ge\n28 2 32\ndirect\n0.462600 0.890124 0.590416 Rb\n0.462600 0.890124 0.409584 Rb\n0.537400 0.390124 0.909584 Rb\n0.537400 0.390124 0.090416 Rb\n0.432445 0.634587 0.645166 Rb\n0.432445 0.634587 0.354834 Rb\n0.567555 0.134587 0.854834 Rb\n0.567555 0.134587 0.145166 Rb\n0.696746 0.135841 0.654780 Rb\n0.696746 0.135841 0.345220 Rb\n0.303254 0.635841 0.845220 Rb\n0.303254 0.635841 0.154780 Rb\n0.955383 0.815086 0.657825 Rb\n0.955383 0.815086 0.342175 Rb\n0.044617 0.315086 0.842175 Rb\n0.044617 0.315086 0.157825 Rb\n0.852263 0.544020 0.748427 Rb\n0.852263 0.544020 0.251573 Rb\n0.147737 0.044020 0.751573 Rb\n0.147737 0.044020 0.248427 Rb\n0.985208 0.867640 0.886445 Rb\n0.985208 0.867640 0.113555 Rb\n0.014792 0.367640 0.613555 Rb\n0.014792 0.367640 0.386445 Rb\n0.536238 0.504292 0.500000 Rb\n0.463762 0.004292 0.000000 Rb\n0.418326 0.213001 0.500000 Rb\n0.581674 0.713001 0.000000 Rb\n0.972994 0.885435 0.500000 Zn\n0.027006 0.385435 0.000000 Zn\n0.946275 0.168672 0.500000 Ge\n0.053725 0.668672 0.000000 Ge\n0.756138 0.025938 0.500000 Ge\n0.243862 0.525938 0.000000 Ge\n0.928010 0.534413 0.937005 Ge\n0.928010 0.534413 0.062995 Ge\n0.071990 0.034413 0.562995 Ge\n0.071990 0.034413 0.437005 Ge\n0.780769 0.729738 0.500000 Ge\n0.219231 0.229738 0.000000 Ge\n0.153318 0.728788 0.500000 Ge\n0.846682 0.228788 0.000000 Ge\n0.966235 0.610239 0.561775 Ge\n0.966235 0.610239 0.438225 Ge\n0.033765 0.110239 0.938225 Ge\n0.033765 0.110239 0.061775 Ge\n0.485283 0.873375 0.858899 Ge\n0.485283 0.873375 0.141101 Ge\n0.514717 0.373375 0.641101 Ge\n0.514717 0.373375 0.358899 Ge\n0.644614 0.937710 0.759276 Ge\n0.644614 0.937710 0.240724 Ge\n0.355386 0.437710 0.740724 Ge\n0.355386 0.437710 0.259276 Ge\n0.358407 0.833057 0.748929 Ge\n0.358407 0.833057 0.251071 Ge\n0.641593 0.333057 0.751071 Ge\n0.641593 0.333057 0.248929 Ge\n0.666677 0.766088 0.785057 Ge\n0.666677 0.766088 0.214943 Ge\n0.333323 0.266088 0.714943 Ge\n0.333323 0.266088 0.285057 Ge\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"Ge"
],
"chemical_system": "Ge-Rb-Zn",
"density": 3.4779092521618464,
"density_atomic": 0.026783215634024932,
"volume": 2314.8826058524605,
"volume_molar": 22.484756282772764,
"formula_full": "Rb28 Zn2 Ge32",
"formula_reduced": "Rb14ZnGe16",
"formula_anonymous": "AB14C16",
"energy": -185.90144084,
"energy_per_atom": -2.998410336129032,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.90144084,
"band_gap": 1.0649,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0304213,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.993000Z",
"spacegroup": 31
},
{
"id": "mp-29124",
"created_at": "2022-09-04T14:41:34.171038Z",
"structure_string": "Se16 N8 Cl40\n1.0\n13.121530 0.000000 0.000000\n0.000000 8.793743 0.000000\n0.000000 7.203022 16.978718\nSe N Cl\n16 8 40\ndirect\n0.754126 0.455401 0.459627 Se\n0.254126 0.544599 0.040373 Se\n0.245874 0.544599 0.540373 Se\n0.745874 0.455401 0.959627 Se\n0.883497 0.598934 0.553658 Se\n0.383497 0.401066 0.946342 Se\n0.116503 0.401066 0.446342 Se\n0.616503 0.598934 0.053658 Se\n0.037235 0.754616 0.189902 Se\n0.537235 0.245384 0.310098 Se\n0.962765 0.245384 0.810098 Se\n0.462765 0.754616 0.689902 Se\n0.918577 0.893373 0.289787 Se\n0.418577 0.106627 0.210213 Se\n0.081423 0.106627 0.710213 Se\n0.581423 0.893373 0.789787 Se\n0.785531 0.632378 0.480974 N\n0.285531 0.367622 0.019026 N\n0.214469 0.367622 0.519026 N\n0.714469 0.632378 0.980974 N\n0.013599 0.928614 0.214997 N\n0.513599 0.071386 0.285003 N\n0.986401 0.071386 0.785003 N\n0.486401 0.928614 0.714997 N\n0.925983 0.780859 0.094934 Cl\n0.090100 0.427355 0.691520 Cl\n0.409900 0.427355 0.191520 Cl\n0.909900 0.572645 0.308480 Cl\n0.728771 0.946235 0.725560 Cl\n0.228771 0.053765 0.774440 Cl\n0.271229 0.053765 0.274440 Cl\n0.771229 0.946235 0.225560 Cl\n0.797888 0.489737 0.669427 Cl\n0.056773 0.854174 0.710537 Cl\n0.443227 0.854174 0.210537 Cl\n0.943227 0.145826 0.289463 Cl\n0.574017 0.780859 0.594934 Cl\n0.074017 0.219141 0.905066 Cl\n0.425983 0.219141 0.405066 Cl\n0.590100 0.572645 0.808480 Cl\n0.331643 0.883833 0.612444 Cl\n0.831643 0.116167 0.887556 Cl\n0.668357 0.116167 0.387556 Cl\n0.168357 0.883833 0.112444 Cl\n0.863931 0.594398 0.872104 Cl\n0.363931 0.405602 0.627896 Cl\n0.136069 0.405602 0.127896 Cl\n0.636069 0.594398 0.372104 Cl\n0.645774 0.310397 0.553670 Cl\n0.145774 0.689603 0.946330 Cl\n0.354226 0.689603 0.446330 Cl\n0.854226 0.310397 0.053670 Cl\n0.874085 0.862977 0.539954 Cl\n0.374085 0.137023 0.960046 Cl\n0.125915 0.137023 0.460046 Cl\n0.625915 0.862977 0.039954 Cl\n0.581929 0.297179 0.052925 Cl\n0.081929 0.702821 0.447075 Cl\n0.418071 0.702821 0.947075 Cl\n0.918071 0.297179 0.552925 Cl\n0.702112 0.489737 0.169427 Cl\n0.202112 0.510263 0.330573 Cl\n0.297888 0.510263 0.830573 Cl\n0.556773 0.145826 0.789463 Cl\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Se",
"N",
"Cl"
],
"chemical_system": "Cl-N-Se",
"density": 2.3677718599213686,
"density_atomic": 0.03266757012366814,
"volume": 1959.1294901248577,
"volume_molar": 18.434614932185816,
"formula_full": "Se16 N8 Cl40",
"formula_reduced": "Se2NCl5",
"formula_anonymous": "AB2C5",
"energy": -227.82976545,
"energy_per_atom": -3.55984008515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.38176545,
"band_gap": 2.568,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016158,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.559000Z",
"spacegroup": 14
},
{
"id": "mp-758615",
"created_at": "2022-09-04T14:41:34.175760Z",
"structure_string": "Li8 Cr4 Si6 O20\n1.0\n2.790338 4.647605 0.000000\n-2.790338 4.647605 0.000000\n0.000000 2.740402 16.483902\nLi Cr Si O\n8 4 6 20\ndirect\n0.834619 0.670229 0.947651 Li\n0.584043 0.798446 0.770461 Li\n0.670230 0.834619 0.447651 Li\n0.798446 0.584043 0.270461 Li\n0.201554 0.415957 0.729539 Li\n0.329771 0.165381 0.552349 Li\n0.415957 0.201554 0.229539 Li\n0.165381 0.329771 0.052349 Li\n0.200652 0.978494 0.916816 Cr\n0.978494 0.200652 0.416816 Cr\n0.021507 0.799348 0.583184 Cr\n0.799348 0.021507 0.083184 Cr\n0.655823 0.466135 0.598674 Si\n0.888982 0.111018 0.750000 Si\n0.533865 0.344177 0.901326 Si\n0.466135 0.655823 0.098674 Si\n0.111018 0.888982 0.250000 Si\n0.344177 0.533865 0.401326 Si\n0.927450 0.840360 0.708450 O\n0.840360 0.927450 0.208450 O\n0.597533 0.781264 0.565251 O\n0.580235 0.627141 0.884017 O\n0.800957 0.400380 0.687164 O\n0.772027 0.095749 0.957928 O\n0.904251 0.227973 0.542072 O\n0.781264 0.597533 0.065251 O\n0.627141 0.580235 0.384017 O\n0.599620 0.199043 0.812836 O\n0.400380 0.800957 0.187164 O\n0.372859 0.419765 0.615983 O\n0.218736 0.402467 0.934749 O\n0.095749 0.772027 0.457928 O\n0.227973 0.904251 0.042072 O\n0.199043 0.599620 0.312836 O\n0.419765 0.372859 0.115983 O\n0.402467 0.218736 0.434749 O\n0.159640 0.072550 0.791550 O\n0.072550 0.159640 0.291550 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 2.9207785692624584,
"density_atomic": 0.08888071779050752,
"volume": 427.53930148906164,
"volume_molar": 6.7755311947347545,
"formula_full": "Li8 Cr4 Si6 O20",
"formula_reduced": "Li4Cr2Si3O10",
"formula_anonymous": "A2B3C4D10",
"energy": -289.05400261,
"energy_per_atom": -7.606684279210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.31800261,
"band_gap": 2.3486,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9994843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.098000Z",
"spacegroup": 15
},
{
"id": "mp-754913",
"created_at": "2022-09-04T14:41:34.200254Z",
"structure_string": "Li4 Cr2 O4\n1.0\n1.476012 -4.924545 0.000000\n1.476012 4.924545 0.000000\n0.000000 0.000000 7.206498\nLi Cr O\n4 2 4\ndirect\n0.886353 0.113647 0.634359 Li\n0.604993 0.395007 0.852734 Li\n0.113647 0.886353 0.134359 Li\n0.395007 0.604993 0.352734 Li\n0.857432 0.142568 0.011157 Cr\n0.142568 0.857432 0.511157 Cr\n0.767078 0.232922 0.415876 O\n0.513808 0.486192 0.600765 O\n0.232922 0.767078 0.915876 O\n0.486192 0.513808 0.100765 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.102766073432044,
"density_atomic": 0.09545303358615517,
"volume": 104.76356407231496,
"volume_molar": 6.309009293627596,
"formula_full": "Li4 Cr2 O4",
"formula_reduced": "Li2CrO2",
"formula_anonymous": "AB2C2",
"energy": -66.62522099,
"energy_per_atom": -6.662522099,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.87922099000001,
"band_gap": 1.4981,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.340000Z",
"spacegroup": 36
},
{
"id": "mp-1097647",
"created_at": "2022-09-04T14:41:34.231744Z",
"structure_string": "Y2 Pd1 Pt1\n1.0\n-5.173038 5.936416 8.395026\n5.173038 -5.936416 8.395026\n5.173038 5.936416 -8.395026\nY Pd Pt\n2 1 1\ndirect\n0.000000 0.251023 0.251023 Y\n0.000000 0.748977 0.748977 Y\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Pd",
"Pt"
],
"chemical_system": "Pd-Pt-Y",
"density": 0.771824783167133,
"density_atomic": 0.0038788944221065285,
"volume": 1031.22167419749,
"volume_molar": 155.2540519195036,
"formula_full": "Y2 Pd1 Pt1",
"formula_reduced": "Y2PdPt",
"formula_anonymous": "ABC2",
"energy": -18.37941761,
"energy_per_atom": -4.5948544025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.37941761,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9606839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.300000Z",
"spacegroup": 71
},
{
"id": "mp-1224489",
"created_at": "2022-09-04T14:41:34.240704Z",
"structure_string": "Hf10 V1 Sb5\n1.0\n0.000000 0.000000 5.583396\n-5.533214 5.533214 2.791698\n-5.533214 -5.533214 -2.791698\nHf V Sb\n10 1 5\ndirect\n0.937613 0.860281 0.707932 Hf\n0.089962 0.139719 0.292068 Hf\n0.410038 0.292068 0.139719 Hf\n0.562387 0.707932 0.860281 Hf\n0.229682 0.707932 0.139719 Hf\n0.797894 0.292068 0.860281 Hf\n0.270318 0.139719 0.707932 Hf\n0.702106 0.860281 0.292068 Hf\n0.250000 0.500000 0.500000 Hf\n0.750000 0.500000 0.500000 Hf\n0.250000 0.000000 0.000000 V\n0.335999 0.828003 0.500000 Sb\n0.664001 0.171997 0.500000 Sb\n0.835999 0.500000 0.171997 Sb\n0.164001 0.500000 0.828003 Sb\n0.750000 0.000000 0.000000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"V",
"Sb"
],
"chemical_system": "Hf-Sb-V",
"density": 11.873559052198255,
"density_atomic": 0.046799005226227514,
"volume": 341.8876089920206,
"volume_molar": 12.868095659061185,
"formula_full": "Hf10 V1 Sb5",
"formula_reduced": "Hf10VSb5",
"formula_anonymous": "AB5C10",
"energy": -137.12851923,
"energy_per_atom": -8.570532451875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.16851923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.602000Z",
"spacegroup": 97
}
]
}