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_stable&page=1773",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=1771",
"results": [
{
"id": "mp-1217344",
"created_at": "2022-09-04T14:39:08.776219Z",
"structure_string": "Th4 Si2 Ge2\n1.0\n4.260163 0.000000 0.000000\n0.000000 5.945084 0.000000\n0.000000 0.000000 7.929249\nTh Si Ge\n4 2 2\ndirect\n0.000000 0.119343 0.681384 Th\n0.000000 0.880657 0.181384 Th\n0.500000 0.375630 0.320329 Th\n0.500000 0.624370 0.820329 Th\n0.500000 0.893011 0.456752 Si\n0.500000 0.106989 0.956752 Si\n0.000000 0.609976 0.541535 Ge\n0.000000 0.390024 0.041535 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Th",
"Si",
"Ge"
],
"chemical_system": "Ge-Si-Th",
"density": 9.34025556275715,
"density_atomic": 0.03983581615982956,
"volume": 200.82430263013416,
"volume_molar": 15.117402730843827,
"formula_full": "Th4 Si2 Ge2",
"formula_reduced": "Th2SiGe",
"formula_anonymous": "ABC2",
"energy": -55.42326666,
"energy_per_atom": -6.9279083325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.42326666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.130000Z",
"spacegroup": 26
},
{
"id": "mp-1183000",
"created_at": "2022-09-04T14:39:08.777775Z",
"structure_string": "Ag1 C8 S4 N4 Cl1\n1.0\n-6.806679 6.806679 2.779571\n6.806679 -6.806679 2.779571\n6.806679 6.806679 -2.779571\nAg C S N Cl\n1 8 4 4 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.856045 0.526135 0.810143 C\n0.715991 0.045901 0.189857 C\n0.954099 0.143955 0.670090 C\n0.473865 0.284009 0.329910 C\n0.840375 0.506302 0.938787 C\n0.567516 0.901588 0.061213 C\n0.098412 0.159625 0.665928 C\n0.493698 0.432484 0.334072 C\n0.826864 0.504086 0.091796 S\n0.412291 0.735067 0.908204 S\n0.264933 0.173136 0.677224 S\n0.495914 0.587709 0.322776 S\n0.878551 0.564949 0.696872 N\n0.868077 0.181679 0.303128 N\n0.818321 0.121449 0.686399 N\n0.435051 0.131923 0.313601 N\n0.750000 0.250000 0.500000 Cl\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ag",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Ag-C-Cl-N-S",
"density": 1.3658175794819418,
"density_atomic": 0.03494332294407402,
"volume": 515.1198707921563,
"volume_molar": 17.234024278796547,
"formula_full": "Ag1 C8 S4 N4 Cl1",
"formula_reduced": "AgC8S4N4Cl",
"formula_anonymous": "ABC4D4E8",
"energy": -114.55933147,
"energy_per_atom": -6.364407303888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.48933147,
"band_gap": 0.0003999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0007296,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.955000Z",
"spacegroup": 82
},
{
"id": "mp-758463",
"created_at": "2022-09-04T14:39:08.789441Z",
"structure_string": "Li1 Ni1 Sn1 O4\n1.0\n-5.186732 -0.052995 -0.032889\n0.000091 -1.610383 2.584269\n-1.643951 4.300877 2.680259\nLi Ni Sn O\n1 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Sn\n0.699117 0.000002 0.797934 O\n0.728515 0.500013 0.267919 O\n0.271485 0.499987 0.732081 O\n0.300883 0.999998 0.202066 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.132444776088881,
"density_atomic": 0.08712104044684596,
"volume": 80.34798441452062,
"volume_molar": 6.912383884664705,
"formula_full": "Li1 Ni1 Sn1 O4",
"formula_reduced": "LiNiSnO4",
"formula_anonymous": "ABCD4",
"energy": -43.32370848,
"energy_per_atom": -6.1891012114285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.03470848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9987643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.676000Z",
"spacegroup": 10
},
{
"id": "mp-1199199",
"created_at": "2022-09-04T14:39:08.793770Z",
"structure_string": "Rb12 Fe4 Mo16 O60\n1.0\n14.047119 0.000000 0.000000\n0.000000 10.018508 0.000000\n0.000000 0.633567 11.856454\nRb Fe Mo O\n12 4 16 60\ndirect\n0.051943 0.181602 0.739584 Rb\n0.551943 0.318398 0.260416 Rb\n0.948057 0.818398 0.260416 Rb\n0.448057 0.681602 0.739584 Rb\n0.814993 0.106296 0.500900 Rb\n0.314993 0.393704 0.499100 Rb\n0.185007 0.893704 0.499100 Rb\n0.685007 0.606296 0.500900 Rb\n0.685903 0.618491 0.007905 Rb\n0.185903 0.881509 0.992095 Rb\n0.314097 0.381509 0.992095 Rb\n0.814097 0.118491 0.007905 Rb\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.559503 0.277330 0.601161 Mo\n0.059503 0.222670 0.398839 Mo\n0.440497 0.722670 0.398839 Mo\n0.940497 0.777330 0.601161 Mo\n0.568976 0.301434 0.901971 Mo\n0.068976 0.198566 0.098029 Mo\n0.431024 0.698566 0.098029 Mo\n0.931024 0.801434 0.901971 Mo\n0.633820 0.942634 0.264178 Mo\n0.133820 0.557366 0.735822 Mo\n0.366180 0.057366 0.735822 Mo\n0.866180 0.442634 0.264178 Mo\n0.647591 0.991262 0.768059 Mo\n0.147591 0.508738 0.231941 Mo\n0.352409 0.008738 0.231941 Mo\n0.852409 0.491262 0.768059 Mo\n0.513352 0.438309 0.612106 O\n0.013352 0.061691 0.387894 O\n0.486648 0.561691 0.387894 O\n0.986648 0.938309 0.612106 O\n0.666176 0.307050 0.526719 O\n0.166176 0.192950 0.473281 O\n0.333824 0.692950 0.473281 O\n0.833824 0.807050 0.526719 O\n0.482730 0.201789 0.493388 O\n0.982730 0.298211 0.506612 O\n0.517270 0.798211 0.506612 O\n0.017270 0.701789 0.493388 O\n0.610341 0.247410 0.759231 O\n0.110341 0.252590 0.240769 O\n0.389659 0.752590 0.240769 O\n0.889659 0.747410 0.759231 O\n0.576898 0.050305 0.636118 O\n0.076898 0.449695 0.363882 O\n0.423102 0.949695 0.363882 O\n0.923102 0.550305 0.636118 O\n0.407168 0.225420 0.717218 O\n0.907168 0.274580 0.282782 O\n0.592832 0.774580 0.282782 O\n0.092832 0.725420 0.717218 O\n0.517781 0.459679 0.880937 O\n0.017781 0.040321 0.119063 O\n0.482219 0.540321 0.119063 O\n0.982219 0.959679 0.880937 O\n0.666123 0.323206 0.992683 O\n0.166123 0.176794 0.007317 O\n0.333877 0.676794 0.007317 O\n0.833877 0.823206 0.992683 O\n0.477720 0.199843 0.976341 O\n0.977720 0.300157 0.023659 O\n0.522280 0.800157 0.023659 O\n0.022280 0.699844 0.976341 O\n0.755754 0.945106 0.229361 O\n0.255754 0.554894 0.770639 O\n0.244246 0.054894 0.770639 O\n0.744246 0.445106 0.229361 O\n0.564752 0.031648 0.152601 O\n0.064752 0.468352 0.847399 O\n0.435248 0.968352 0.847399 O\n0.935248 0.531648 0.152601 O\n0.618490 0.025250 0.396837 O\n0.118490 0.474750 0.603163 O\n0.381510 0.974750 0.603163 O\n0.881510 0.525250 0.396837 O\n0.636035 0.817979 0.770751 O\n0.136035 0.682021 0.229249 O\n0.363965 0.182021 0.229249 O\n0.863965 0.317979 0.770751 O\n0.768024 0.024793 0.744387 O\n0.268024 0.475207 0.255613 O\n0.231976 0.975207 0.255613 O\n0.731976 0.524793 0.744387 O\n0.621670 0.036924 0.915366 O\n0.121670 0.463076 0.084634 O\n0.378330 0.963076 0.084634 O\n0.878330 0.536924 0.915366 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Rb",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O-Rb",
"density": 3.7259714907887522,
"density_atomic": 0.05513694455784007,
"volume": 1668.5726918271585,
"volume_molar": 10.922151759212227,
"formula_full": "Rb12 Fe4 Mo16 O60",
"formula_reduced": "Rb3FeMo4O15",
"formula_anonymous": "AB3C4D15",
"energy": -694.23614561,
"energy_per_atom": -7.546045060978261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -592.76014561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0054371,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.740000Z",
"spacegroup": 14
},
{
"id": "mp-1212439",
"created_at": "2022-09-04T14:39:08.800163Z",
"structure_string": "Hf10 Al6 C2\n1.0\n4.079379 -7.065691 0.000000\n4.079379 7.065691 0.000000\n0.000000 0.000000 5.688055\nHf Al C\n10 6 2\ndirect\n0.224082 0.000000 0.250000 Hf\n0.775918 0.000000 0.750000 Hf\n0.000000 0.224082 0.250000 Hf\n0.000000 0.775918 0.750000 Hf\n0.775918 0.775918 0.250000 Hf\n0.224082 0.224082 0.750000 Hf\n0.333333 0.666667 0.000000 Hf\n0.666667 0.333333 0.000000 Hf\n0.666667 0.333333 0.500000 Hf\n0.333333 0.666667 0.500000 Hf\n0.597371 0.000000 0.250000 Al\n0.402629 0.000000 0.750000 Al\n0.000000 0.597371 0.250000 Al\n0.000000 0.402629 0.750000 Al\n0.402629 0.402629 0.250000 Al\n0.597371 0.597371 0.750000 Al\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Hf",
"Al",
"C"
],
"chemical_system": "Al-C-Hf",
"density": 9.980481971558358,
"density_atomic": 0.05489465066626711,
"volume": 327.9008023829368,
"volume_molar": 10.970359929261049,
"formula_full": "Hf10 Al6 C2",
"formula_reduced": "Hf5Al3C",
"formula_anonymous": "AB3C5",
"energy": -148.89932653,
"energy_per_atom": -8.272184807222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.89932653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0821252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.002000Z",
"spacegroup": 193
},
{
"id": "mp-1175194",
"created_at": "2022-09-04T14:39:08.815738Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.045340 0.000000 0.000000\n0.756478 6.437314 0.000000\n1.129960 0.560588 6.703956\nLi Mn Co O\n7 4 1 12\ndirect\n0.753687 0.749745 0.742585 Li\n0.763064 0.422081 0.102107 Li\n0.248387 0.907177 0.582136 Li\n0.245367 0.588166 0.914771 Li\n0.746235 0.078465 0.407018 Li\n0.239835 0.254863 0.252345 Li\n0.999490 0.666383 0.334312 Li\n0.004064 0.994030 0.010296 Mn\n0.501199 0.505740 0.487931 Mn\n0.999539 0.339506 0.655957 Mn\n0.497638 0.165902 0.836501 Mn\n0.509470 0.828201 0.177190 Co\n0.862597 0.729552 0.039419 O\n0.846073 0.379820 0.381516 O\n0.359013 0.891673 0.879069 O\n0.395642 0.554894 0.228333 O\n0.873407 0.054043 0.736069 O\n0.358024 0.228876 0.536829 O\n0.612128 0.779145 0.459737 O\n0.622379 0.446713 0.765950 O\n0.138410 0.952368 0.258550 O\n0.139119 0.607339 0.623721 O\n0.647514 0.102276 0.126436 O\n0.137718 0.273045 0.961221 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9601533864409095,
"density_atomic": 0.11022623020731277,
"volume": 217.7340180722951,
"volume_molar": 5.463437104465605,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.85002056,
"energy_per_atom": -6.910417523333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.29602056,
"band_gap": 0.8353999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.511000Z",
"spacegroup": 1
},
{
"id": "mp-1238646",
"created_at": "2022-09-04T14:39:08.803903Z",
"structure_string": "Na2 Ga2 B2 P4 H6 O20\n1.0\n6.959690 4.357209 -2.426169\n6.959690 -4.357209 -2.426169\n1.340747 0.000000 -7.863865\nNa Ga B P H O\n2 2 2 4 6 20\ndirect\n0.071139 0.928861 0.250000 Na\n0.928861 0.071139 0.750000 Na\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.605883 0.394117 0.750000 B\n0.394117 0.605883 0.250000 B\n0.261897 0.138884 0.824571 P\n0.861116 0.738103 0.675429 P\n0.738103 0.861116 0.175429 P\n0.138884 0.261897 0.324571 P\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.270077 0.485147 0.130655 H\n0.514853 0.729923 0.369345 H\n0.729923 0.514853 0.869345 H\n0.485147 0.270077 0.630655 H\n0.205541 0.401269 0.120316 O\n0.598731 0.794459 0.379684 O\n0.794459 0.598731 0.879684 O\n0.401269 0.205541 0.620316 O\n0.573319 0.342638 0.646131 O\n0.657362 0.426681 0.853869 O\n0.426681 0.657362 0.353869 O\n0.342638 0.573319 0.146131 O\n0.210655 0.018037 0.777267 O\n0.981963 0.789345 0.722733 O\n0.789345 0.981963 0.222733 O\n0.018037 0.210655 0.277267 O\n0.354440 0.026278 0.988629 O\n0.973722 0.645560 0.511371 O\n0.645560 0.973722 0.011371 O\n0.026278 0.354440 0.488629 O\n0.104818 0.322046 0.864271 O\n0.677954 0.895182 0.635729 O\n0.895182 0.677954 0.135729 O\n0.322046 0.104818 0.364271 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Ga",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Ga-H-Na-O-P",
"density": 2.4319066859524288,
"density_atomic": 0.0802507931732365,
"volume": 448.5936970403171,
"volume_molar": 7.504151076737736,
"formula_full": "Na2 Ga2 B2 P4 H6 O20",
"formula_reduced": "NaGaBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -238.54298772,
"energy_per_atom": -6.626194103333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.80298772,
"band_gap": 3.1513,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.608000Z",
"spacegroup": 15
},
{
"id": "mp-685218",
"created_at": "2022-09-04T14:39:08.820323Z",
"structure_string": "Fe24 Co12 O48\n1.0\n5.232719 -0.008007 2.993964\n1.736690 4.936124 2.993964\n-0.045701 -0.032315 36.022311\nFe Co O\n24 12 48\ndirect\n0.123720 0.123720 0.019867 Fe\n0.000998 0.502870 0.082183 Fe\n0.502978 0.502978 -0.000974 Fe\n0.122867 0.122867 0.188041 Fe\n0.502870 0.000998 0.082183 Fe\n0.994034 0.501143 0.250536 Fe\n0.119241 0.119241 0.355442 Fe\n0.502652 0.502652 0.165011 Fe\n0.998597 0.498732 0.417393 Fe\n0.498732 0.998597 0.417393 Fe\n0.118469 0.118469 0.522164 Fe\n0.501143 0.994034 0.250536 Fe\n-0.000522 0.498906 0.583662 Fe\n0.878970 0.878970 0.312742 Fe\n0.119235 0.119235 0.688900 Fe\n-0.000122 0.499737 0.750201 Fe\n0.879819 0.879819 0.478429 Fe\n0.119417 0.119417 0.854958 Fe\n0.498906 -0.000522 0.583662 Fe\n0.002818 0.498437 0.916255 Fe\n0.499737 -0.000122 0.750201 Fe\n0.880766 0.880766 0.644951 Fe\n0.880718 0.880718 0.811508 Fe\n0.498437 0.002818 0.916255 Fe\n0.497679 0.497679 0.084391 Co\n0.499799 0.499799 0.250006 Co\n0.498963 0.498963 0.333690 Co\n0.878749 0.878749 0.144720 Co\n0.499612 0.499612 0.416538 Co\n0.499409 0.499409 0.500375 Co\n0.499854 0.499854 0.583326 Co\n0.500561 0.500561 0.666732 Co\n0.500367 0.500367 0.749914 Co\n0.500036 0.500036 0.833410 Co\n0.502413 0.502413 0.916242 Co\n0.877677 0.877677 0.978056 Co\n0.260504 0.260504 0.044713 O\n0.265637 0.707003 0.046890 O\n0.262100 0.262100 0.122542 O\n0.707003 0.265637 0.046890 O\n0.285457 0.733533 0.122148 O\n0.257251 0.257251 0.209842 O\n0.249982 0.730718 0.208203 O\n0.253389 0.253389 0.288427 O\n0.733533 0.285457 0.122148 O\n0.729740 0.729740 0.047990 O\n0.730718 0.249982 0.208203 O\n0.738335 0.738335 0.123487 O\n0.266389 0.755463 0.289557 O\n0.253222 0.253222 0.377086 O\n0.246156 0.731337 0.377109 O\n0.755463 0.266389 0.289557 O\n0.249862 0.249862 0.455525 O\n0.743549 0.743549 0.213152 O\n0.731337 0.246156 0.377109 O\n0.748383 0.748383 0.289696 O\n0.268848 0.753321 0.456056 O\n0.250788 0.250788 0.544057 O\n0.748201 0.748201 0.378460 O\n0.253311 0.253311 0.621809 O\n0.753321 0.268848 0.456056 O\n0.245790 0.730698 0.543167 O\n0.730698 0.245790 0.543167 O\n0.749248 0.749248 0.455739 O\n0.269655 0.754491 0.623022 O\n0.251738 0.251738 0.710693 O\n0.254128 0.254128 0.788156 O\n0.246941 0.731680 0.709723 O\n0.747135 0.747135 0.544622 O\n0.754491 0.269655 0.623022 O\n0.731680 0.246941 0.709723 O\n0.750891 0.750891 0.621973 O\n0.269898 0.755033 0.789580 O\n0.249570 0.249570 0.877258 O\n0.755033 0.269898 0.789580 O\n0.747820 0.747820 0.711142 O\n0.246486 0.733279 0.876303 O\n0.260702 0.260702 0.952127 O\n0.750831 0.750831 0.788563 O\n0.733279 0.246486 0.876303 O\n0.277576 0.746412 0.958387 O\n0.746412 0.277576 0.958387 O\n0.748440 0.748440 0.877326 O\n0.739480 0.739480 0.956429 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 5.016547430942951,
"density_atomic": 0.09013373404585226,
"volume": 931.9485194884754,
"volume_molar": 6.681339482658574,
"formula_full": "Fe24 Co12 O48",
"formula_reduced": "Fe2CoO4",
"formula_anonymous": "AB2C4",
"energy": -652.5997860499999,
"energy_per_atom": -7.7690450720238085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.82378605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 89.7851869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.449000Z",
"spacegroup": 8
},
{
"id": "mp-1205000",
"created_at": "2022-09-04T14:39:08.827140Z",
"structure_string": "Nd22 Cd90\n1.0\n0.000000 11.040663 11.040663\n11.040663 0.000000 11.040663\n11.040663 11.040663 0.000000\nNd Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Nd\n0.013080 0.332294 0.641545 Nd\n0.013080 0.013080 0.641545 Nd\n0.332294 0.013080 0.641545 Nd\n0.013080 0.641545 0.332294 Nd\n0.332294 0.641545 0.013080 Nd\n0.013080 0.641545 0.013080 Nd\n0.641545 0.013080 0.013080 Nd\n0.641545 0.332294 0.013080 Nd\n0.641545 0.013080 0.332294 Nd\n0.332294 0.013080 0.013080 Nd\n0.013080 0.013080 0.332294 Nd\n0.013080 0.332294 0.013080 Nd\n0.250000 0.250000 0.250000 Nd\n0.406614 0.406614 0.780159 Nd\n0.406614 0.780159 0.406614 Nd\n0.780159 0.406614 0.406614 Nd\n0.406614 0.406614 0.406614 Nd\n0.663502 0.663502 0.009493 Nd\n0.663502 0.009493 0.663502 Nd\n0.009493 0.663502 0.663502 Nd\n0.663502 0.663502 0.663502 Nd\n0.083239 0.083239 0.750282 Cd\n0.083239 0.750282 0.083239 Cd\n0.750282 0.083239 0.083239 Cd\n0.083239 0.083239 0.083239 Cd\n0.913254 0.913254 0.260237 Cd\n0.913254 0.260237 0.913254 Cd\n0.260237 0.913254 0.913254 Cd\n0.913254 0.913254 0.913254 Cd\n0.156829 0.156829 0.843171 Cd\n0.843171 0.156829 0.843171 Cd\n0.156829 0.843171 0.843171 Cd\n0.843171 0.843171 0.156829 Cd\n0.156829 0.843171 0.156829 Cd\n0.843171 0.156829 0.156829 Cd\n0.390881 0.200659 0.017578 Cd\n0.390881 0.390881 0.017578 Cd\n0.200659 0.390881 0.017578 Cd\n0.390881 0.017578 0.200659 Cd\n0.200659 0.017578 0.390881 Cd\n0.390881 0.017578 0.390881 Cd\n0.017578 0.390881 0.390881 Cd\n0.017578 0.200659 0.390881 Cd\n0.017578 0.390881 0.200659 Cd\n0.200659 0.390881 0.390881 Cd\n0.390881 0.390881 0.200659 Cd\n0.390881 0.200659 0.390881 Cd\n0.163114 0.163114 0.510658 Cd\n0.163114 0.510658 0.163114 Cd\n0.510658 0.163114 0.163114 Cd\n0.163114 0.163114 0.163114 Cd\n0.263389 0.612298 0.860923 Cd\n0.263389 0.263389 0.860923 Cd\n0.612298 0.263389 0.860923 Cd\n0.263389 0.860923 0.612298 Cd\n0.612298 0.860923 0.263389 Cd\n0.263389 0.860923 0.263389 Cd\n0.860923 0.263389 0.263389 Cd\n0.860923 0.612298 0.263389 Cd\n0.860923 0.263389 0.612298 Cd\n0.612298 0.263389 0.263389 Cd\n0.263389 0.263389 0.612298 Cd\n0.263389 0.612298 0.263389 Cd\n0.500000 0.500000 0.500000 Cd\n0.640984 0.450278 0.267754 Cd\n0.640984 0.640984 0.267754 Cd\n0.450278 0.640984 0.267754 Cd\n0.640984 0.267754 0.450278 Cd\n0.450278 0.267754 0.640984 Cd\n0.640984 0.267754 0.640984 Cd\n0.267754 0.640984 0.640984 Cd\n0.267754 0.450278 0.640984 Cd\n0.267754 0.640984 0.450278 Cd\n0.450278 0.640984 0.640984 Cd\n0.640984 0.640984 0.450278 Cd\n0.640984 0.450278 0.640984 Cd\n0.512659 0.833070 0.141611 Cd\n0.512659 0.512659 0.141611 Cd\n0.833070 0.512659 0.141611 Cd\n0.512659 0.141611 0.833070 Cd\n0.833070 0.141611 0.512659 Cd\n0.512659 0.141611 0.512659 Cd\n0.141611 0.512659 0.512659 Cd\n0.141611 0.833070 0.512659 Cd\n0.141611 0.512659 0.833070 Cd\n0.833070 0.512659 0.512659 Cd\n0.512659 0.512659 0.833070 Cd\n0.512659 0.833070 0.512659 Cd\n0.750000 0.750000 0.750000 Cd\n0.830094 0.830094 0.509718 Cd\n0.830094 0.509718 0.830094 Cd\n0.509718 0.830094 0.830094 Cd\n0.830094 0.830094 0.830094 Cd\n0.913078 0.913078 0.586922 Cd\n0.586922 0.913078 0.586922 Cd\n0.913078 0.586922 0.586922 Cd\n0.586922 0.586922 0.913078 Cd\n0.913078 0.586922 0.913078 Cd\n0.586922 0.913078 0.913078 Cd\n0.763450 0.069156 0.403945 Cd\n0.763450 0.763450 0.403945 Cd\n0.069156 0.763450 0.403945 Cd\n0.763450 0.403945 0.069156 Cd\n0.069156 0.403945 0.763450 Cd\n0.763450 0.403945 0.763450 Cd\n0.403945 0.763450 0.763450 Cd\n0.403945 0.069156 0.763450 Cd\n0.403945 0.763450 0.069156 Cd\n0.069156 0.763450 0.763450 Cd\n0.763450 0.763450 0.069156 Cd\n0.763450 0.069156 0.763450 Cd\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Nd",
"Cd"
],
"chemical_system": "Cd-Nd",
"density": 8.199150948491503,
"density_atomic": 0.041610464642393555,
"volume": 2691.6306021224336,
"volume_molar": 14.472659249915043,
"formula_full": "Nd22 Cd90",
"formula_reduced": "Nd11Cd45",
"formula_anonymous": "A11B45",
"energy": -218.60012741,
"energy_per_atom": -1.951786851875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.60012741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4260602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.782000Z",
"spacegroup": 216
},
{
"id": "mp-1239060",
"created_at": "2022-09-04T14:39:08.827554Z",
"structure_string": "Li1 Mn1 O1\n1.0\n8.704628 0.000000 0.000000\n0.000000 8.704628 0.000000\n0.000000 0.000000 6.633036\nLi Mn O\n1 1 1\ndirect\n0.000000 0.000000 0.033572 Li\n0.000000 0.000000 0.563251 Mn\n0.000000 0.000000 0.291178 O\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 0.25730817391330796,
"density_atomic": 0.005969094693172125,
"volume": 502.5887767254913,
"volume_molar": 100.88867859457069,
"formula_full": "Li1 Mn1 O1",
"formula_reduced": "LiMnO",
"formula_anonymous": "ABC",
"energy": -17.06801394,
"energy_per_atom": -5.68933798,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.71301394,
"band_gap": 1.3847,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.484000Z",
"spacegroup": 99
},
{
"id": "mp-680676",
"created_at": "2022-09-04T14:39:08.828819Z",
"structure_string": "K2 Dy4 Cu4 S9\n1.0\n3.950739 0.000000 0.000000\n-1.970599 6.887161 0.000000\n-1.943387 -1.510514 14.988219\nK Dy Cu S\n2 4 4 9\ndirect\n0.743609 0.709074 0.767937 K\n0.259263 0.283363 0.229236 K\n0.400307 0.743136 0.055100 Dy\n0.603177 0.253554 0.945209 Dy\n0.628072 0.861917 0.396078 Dy\n0.367697 0.139349 0.604806 Dy\n0.986947 0.735982 0.229174 Cu\n0.021565 0.261874 0.772265 Cu\n0.884320 0.321920 0.461128 Cu\n0.108225 0.680336 0.539338 Cu\n0.283270 0.150429 0.424699 S\n0.710825 0.850310 0.576428 S\n0.431901 0.079343 0.778361 S\n0.983194 0.592569 0.374062 S\n0.199669 0.495484 0.896836 S\n0.801490 0.502108 0.103831 S\n0.571200 0.920517 0.221979 S\n0.013291 0.409090 0.626913 S\n0.000858 0.997208 0.999591 S\n",
"nsites": 19,
"nelements": 4,
"elements": [
"K",
"Dy",
"Cu",
"S"
],
"chemical_system": "Cu-Dy-K-S",
"density": 5.175046879160387,
"density_atomic": 0.046589172388047086,
"volume": 407.82007977618935,
"volume_molar": 12.926052237719166,
"formula_full": "K2 Dy4 Cu4 S9",
"formula_reduced": "K2Dy4Cu4S9",
"formula_anonymous": "A2B4C4D9",
"energy": -105.80843028,
"energy_per_atom": -5.568864751578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.28143028,
"band_gap": 0.7189999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.117000Z",
"spacegroup": 5
},
{
"id": "mp-1196622",
"created_at": "2022-09-04T14:39:08.829596Z",
"structure_string": "Yb8 C8 O32\n1.0\n9.797494 0.000000 0.000000\n0.000000 9.797494 0.000000\n0.000000 0.000000 7.836730\nYb C O\n8 8 32\ndirect\n0.743051 0.256949 0.000000 Yb\n0.743051 0.743051 0.000000 Yb\n0.256949 0.256949 0.000000 Yb\n0.256949 0.743051 0.000000 Yb\n0.756949 0.243051 0.500000 Yb\n0.756949 0.756949 0.500000 Yb\n0.243051 0.243051 0.500000 Yb\n0.243051 0.756949 0.500000 Yb\n0.748102 0.000000 0.169965 C\n0.251898 0.000000 0.169965 C\n0.500000 0.248102 0.669965 C\n0.500000 0.751898 0.669965 C\n0.751898 0.500000 0.330035 C\n0.248102 0.500000 0.330035 C\n0.000000 0.251898 0.830035 C\n0.000000 0.748102 0.830035 C\n0.500000 0.272683 0.043867 O\n0.500000 0.727317 0.043867 O\n0.772683 0.000000 0.543867 O\n0.227317 0.000000 0.543867 O\n0.000000 0.227317 0.456133 O\n0.000000 0.772683 0.456133 O\n0.727317 0.500000 0.956133 O\n0.272683 0.500000 0.956133 O\n0.736803 0.000000 0.006173 O\n0.263197 0.000000 0.006173 O\n0.500000 0.236803 0.506173 O\n0.500000 0.763197 0.506173 O\n0.763197 0.500000 0.493827 O\n0.236803 0.500000 0.493827 O\n0.000000 0.263197 0.993827 O\n0.000000 0.736803 0.993827 O\n0.746353 0.385206 0.249013 O\n0.746353 0.614794 0.249013 O\n0.253647 0.385206 0.249013 O\n0.253647 0.614794 0.249013 O\n0.885206 0.246353 0.749013 O\n0.885206 0.753647 0.749013 O\n0.114794 0.246353 0.749013 O\n0.114794 0.753647 0.749013 O\n0.753647 0.114794 0.250987 O\n0.753647 0.885206 0.250987 O\n0.246353 0.114794 0.250987 O\n0.246353 0.885206 0.250987 O\n0.614794 0.253647 0.750987 O\n0.614794 0.746353 0.750987 O\n0.385206 0.253647 0.750987 O\n0.385206 0.746353 0.750987 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Yb",
"C",
"O"
],
"chemical_system": "C-O-Yb",
"density": 4.398025766960343,
"density_atomic": 0.06380817755566685,
"volume": 752.2546770454986,
"volume_molar": 9.437882401117362,
"formula_full": "Yb8 C8 O32",
"formula_reduced": "YbCO4",
"formula_anonymous": "ABC4",
"energy": -341.9427218,
"energy_per_atom": -7.123806704166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.9587218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0005501,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.046000Z",
"spacegroup": 137
}
]
}