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{
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"results": [
{
"id": "mp-1102855",
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"structure_string": "Sc4 Ge4 Ir4\n1.0\n4.148696 0.000000 0.000000\n0.000000 6.510354 0.000000\n0.000000 0.000000 7.523816\nSc Ge Ir\n4 4 4\ndirect\n0.250000 0.014007 0.312692 Sc\n0.250000 0.514007 0.187308 Sc\n0.750000 0.985993 0.687308 Sc\n0.750000 0.485993 0.812692 Sc\n0.250000 0.284341 0.623124 Ge\n0.250000 0.784341 0.876876 Ge\n0.750000 0.715659 0.376876 Ge\n0.750000 0.215659 0.123124 Ge\n0.250000 0.163852 0.942450 Ir\n0.250000 0.663852 0.557550 Ir\n0.750000 0.836148 0.057550 Ir\n0.750000 0.336148 0.442450 Ir\n",
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{
"id": "mp-30607",
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{
"id": "mp-867326",
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"structure_string": "Al2 Ru1 Rh1\n1.0\n0.000000 3.003291 3.003291\n3.003291 0.000000 3.003291\n3.003291 3.003291 0.000000\nAl Ru Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Rh\n",
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"spacegroup": 225
},
{
"id": "mp-1204724",
"created_at": "2022-09-04T14:44:29.391001Z",
"structure_string": "Th2 H16 C8 O24\n1.0\n0.000000 -8.098541 0.000000\n6.176617 -4.049270 -3.276362\n6.185375 -4.049270 7.608949\nTh H C O\n2 16 8 24\ndirect\n0.230534 0.250000 0.750000 Th\n0.769466 0.750000 0.250000 Th\n0.400518 0.557966 0.618486 H\n0.576970 0.942034 0.881514 H\n0.599482 0.442034 0.381514 H\n0.423030 0.057966 0.118486 H\n0.459468 0.471142 0.761744 H\n0.692354 0.028858 0.738256 H\n0.540532 0.528858 0.238256 H\n0.307646 0.971142 0.261744 H\n0.005812 0.830071 0.656649 H\n0.492532 0.669929 0.843351 H\n0.994188 0.169929 0.343351 H\n0.507468 0.330071 0.156649 H\n0.986773 0.047033 0.624569 H\n0.658376 0.452967 0.875431 H\n0.013227 0.952967 0.375431 H\n0.341624 0.547033 0.124569 H\n0.538395 0.078591 0.457141 C\n0.074128 0.421409 0.042859 C\n0.461605 0.921409 0.542859 C\n0.925872 0.578591 0.957141 C\n0.028297 0.582732 0.489008 C\n0.100037 0.917268 0.010992 C\n0.971703 0.417268 0.510992 C\n0.899963 0.082732 0.989008 C\n0.130346 0.559141 0.563851 O\n0.253338 0.940859 0.936149 O\n0.869654 0.440859 0.436149 O\n0.746662 0.059141 0.063851 O\n0.396271 0.456927 0.702035 O\n0.555234 0.043073 0.797965 O\n0.603729 0.543073 0.297965 O\n0.444766 0.956927 0.202035 O\n0.482017 0.218849 0.514695 O\n0.215560 0.281151 0.985305 O\n0.517983 0.781151 0.485305 O\n0.784440 0.718849 0.014695 O\n0.035162 0.268468 0.602935 O\n0.906565 0.231532 0.897065 O\n0.964838 0.731532 0.397065 O\n0.093435 0.768468 0.102935 O\n0.349718 0.944198 0.662889 O\n0.956805 0.555802 0.837111 O\n0.650282 0.055802 0.337111 O\n0.043195 0.444198 0.162889 O\n0.915726 0.964022 0.667767 O\n0.547515 0.535978 0.832233 O\n0.084274 0.035978 0.332233 O\n0.452485 0.464022 0.167767 O\n",
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"elements": [
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"formula_full": "Th2 H16 C8 O24",
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"spacegroup": 15
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{
"id": "mp-1093927",
"created_at": "2022-09-04T14:44:30.345246Z",
"structure_string": "Ba1 Sr1 Ag2\n1.0\n-6.490749 6.706106 9.508083\n6.490749 -6.706106 9.508083\n6.490749 6.706106 -9.508083\nBa Sr Ag\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.244612 0.244612 Ag\n0.000000 0.755388 0.755388 Ag\n",
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"formula_full": "Ba1 Sr1 Ag2",
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{
"id": "mp-567593",
"created_at": "2022-09-04T14:44:52.470180Z",
"structure_string": "K4 B4 H16 C8 N32\n1.0\n17.364084 0.000000 0.000000\n0.000000 5.444295 0.000000\n0.000000 2.882260 9.199157\nK B H C N\n4 4 16 8 32\ndirect\n0.470430 0.439880 0.794162 K\n0.029570 0.439880 0.294162 K\n0.529570 0.560120 0.205838 K\n0.970430 0.560120 0.705838 K\n0.708106 0.179952 0.359558 B\n0.291894 0.820048 0.640442 B\n0.791894 0.179952 0.859558 B\n0.208106 0.820048 0.140442 B\n0.804354 0.396364 0.782107 H\n0.637474 0.691159 0.540801 H\n0.791326 0.018643 0.796381 H\n0.687073 0.576443 0.916417 H\n0.187073 0.423557 0.583583 H\n0.195646 0.603636 0.217893 H\n0.291326 0.981357 0.703619 H\n0.312927 0.423557 0.083583 H\n0.362526 0.308841 0.459199 H\n0.304354 0.603636 0.717893 H\n0.812927 0.576443 0.416417 H\n0.137474 0.308841 0.959199 H\n0.208674 0.981357 0.203619 H\n0.862526 0.691159 0.040801 H\n0.708674 0.018643 0.296381 H\n0.695646 0.396364 0.282107 H\n0.881311 0.871051 0.056932 C\n0.618689 0.871051 0.556932 C\n0.169416 0.624054 0.550449 C\n0.381311 0.128949 0.443068 C\n0.830584 0.375946 0.449551 C\n0.118689 0.128949 0.943068 C\n0.669416 0.375946 0.949551 C\n0.330584 0.624054 0.050449 C\n0.605877 0.278693 0.528534 N\n0.058798 0.848628 0.869253 N\n0.393664 0.972716 0.959584 N\n0.558798 0.151372 0.630747 N\n0.941202 0.151372 0.130747 N\n0.211741 0.819891 0.566990 N\n0.603246 0.287073 0.015598 N\n0.329304 0.037748 0.008701 N\n0.934659 0.894118 0.151459 N\n0.565341 0.894118 0.651459 N\n0.894123 0.278693 0.028534 N\n0.441202 0.848628 0.369253 N\n0.670696 0.962252 0.991299 N\n0.106336 0.972716 0.459584 N\n0.606336 0.027284 0.040416 N\n0.103246 0.712927 0.484402 N\n0.394123 0.721307 0.471466 N\n0.170696 0.037748 0.508701 N\n0.644651 0.104539 0.480155 N\n0.065341 0.105882 0.848541 N\n0.855349 0.104539 0.980155 N\n0.788259 0.180109 0.433010 N\n0.355349 0.895461 0.519845 N\n0.893664 0.027284 0.540416 N\n0.896754 0.287073 0.515598 N\n0.144651 0.895461 0.019845 N\n0.288259 0.819891 0.066990 N\n0.829304 0.962252 0.491299 N\n0.711741 0.180109 0.933010 N\n0.396754 0.712927 0.984402 N\n0.105877 0.721307 0.971466 N\n0.434659 0.105882 0.348541 N\n",
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{
"id": "mp-1093781",
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"structure_string": "Nb2 Re1 Tc1\n1.0\n-4.488077 5.540572 7.577194\n4.488077 -5.540572 7.577194\n4.488077 5.540572 -7.577194\nNb Re Tc\n2 1 1\ndirect\n0.000000 0.246934 0.246934 Nb\n0.000000 0.753066 0.753066 Nb\n0.000000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Tc\n",
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{
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{
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{
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"structure_string": "Ga2 Pd1 Br8\n1.0\n4.415064 6.661274 0.000000\n-4.415064 6.661274 0.000000\n0.000000 1.188118 7.671076\nGa Pd Br\n2 1 8\ndirect\n0.211998 0.211998 0.669928 Ga\n0.788002 0.788002 0.330072 Ga\n0.000000 0.000000 0.000000 Pd\n0.692645 0.084705 0.155477 Br\n0.084705 0.692645 0.155477 Br\n0.307355 0.915295 0.844523 Br\n0.621134 0.621134 0.288481 Br\n0.915295 0.307355 0.844523 Br\n0.180125 0.180125 0.385874 Br\n0.819875 0.819875 0.614126 Br\n0.378866 0.378866 0.711519 Br\n",
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{
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"id": "mp-569557",
"created_at": "2022-09-04T14:44:29.521772Z",
"structure_string": "Dy6 Cu2 Si2 Se14\n1.0\n5.171337 -8.957018 0.000000\n5.171337 8.957018 0.000000\n0.000000 0.000000 6.017092\nDy Cu Si Se\n6 2 2 14\ndirect\n0.355600 0.223811 0.240392 Dy\n0.131789 0.355600 0.740392 Dy\n0.223811 0.868211 0.740392 Dy\n0.868211 0.644400 0.240392 Dy\n0.644400 0.776189 0.740392 Dy\n0.776189 0.131789 0.240392 Dy\n0.000000 0.000000 0.689623 Cu\n0.000000 0.000000 0.189623 Cu\n0.333333 0.666667 0.329108 Si\n0.666667 0.333333 0.829108 Si\n0.666667 0.333333 0.451285 Se\n0.899569 0.420442 0.984634 Se\n0.333333 0.666667 0.951285 Se\n0.901333 0.738462 0.710730 Se\n0.261538 0.162872 0.710730 Se\n0.162872 0.901333 0.210730 Se\n0.098667 0.261538 0.210730 Se\n0.100431 0.579558 0.484634 Se\n0.579558 0.479127 0.984634 Se\n0.420442 0.520873 0.484634 Se\n0.837128 0.098667 0.710730 Se\n0.738462 0.837128 0.210730 Se\n0.520873 0.100431 0.984634 Se\n0.479127 0.899569 0.484634 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Dy",
"Cu",
"Si",
"Se"
],
"chemical_system": "Cu-Dy-Se-Si",
"density": 6.743503839362457,
"density_atomic": 0.04305546727669685,
"volume": 557.4204977445373,
"volume_molar": 13.986936249695276,
"formula_full": "Dy6 Cu2 Si2 Se14",
"formula_reduced": "Dy3CuSiSe7",
"formula_anonymous": "ABC3D7",
"energy": -133.60713531,
"energy_per_atom": -5.56696397125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.99913531,
"band_gap": 1.5196000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006485,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.424000Z",
"spacegroup": 173
}
]
}