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{
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{
"id": "mp-29772",
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{
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"formula_full": "Na2 Li1 La3 Ti6 O18",
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"total_magnetization": 7.85e-05,
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"updated_at": "2021-11-28T01:36:52.204000Z",
"spacegroup": 1
},
{
"id": "mp-1213370",
"created_at": "2022-09-04T14:44:58.585479Z",
"structure_string": "Ga8 Ru4\n1.0\n-4.617979 -4.662133 0.000000\n-4.617979 4.662133 0.000000\n4.617979 0.000000 -4.663747\nGa Ru\n8 4\ndirect\n0.395232 0.180061 0.785200 Ga\n0.389968 0.605139 0.785200 Ga\n0.819939 0.604768 0.214800 Ga\n0.854768 0.569939 0.714800 Ga\n0.394861 0.610032 0.214800 Ga\n0.860032 0.144861 0.714800 Ga\n0.430061 0.145232 0.285200 Ga\n0.855139 0.139968 0.285200 Ga\n0.625000 0.875000 0.750000 Ru\n0.125000 0.875000 0.750000 Ru\n0.125000 0.375000 0.250000 Ru\n0.125000 0.875000 0.250000 Ru\n",
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"elements": [
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"density": 7.955206738894112,
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"formula_full": "Ga8 Ru4",
"formula_reduced": "Ga2Ru",
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"energy": -61.41632432,
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{
"id": "mp-1184584",
"created_at": "2022-09-04T14:44:58.586277Z",
"structure_string": "Ge1 Au3\n1.0\n0.000000 3.330898 3.330898\n3.330898 0.000000 3.330898\n3.330898 3.330898 0.000000\nGe Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Ge\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n0.500000 0.500000 0.500000 Au\n",
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"elements": [
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"formula_full": "Ge1 Au3",
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"energy": -14.19451115,
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"updated_at": "2021-11-28T01:36:47.381000Z",
"spacegroup": 225
},
{
"id": "mp-850280",
"created_at": "2022-09-04T14:44:57.245679Z",
"structure_string": "Na8 Sn1 O6\n1.0\n5.981775 -3.175936 0.000000\n5.981775 3.175936 0.000000\n4.295559 0.000000 5.236065\nNa Sn O\n8 1 6\ndirect\n0.341074 0.341074 0.341074 Na\n0.754433 0.093005 0.497947 Na\n0.502053 0.245567 0.906995 Na\n0.906995 0.502053 0.245567 Na\n0.093005 0.497947 0.754433 Na\n0.497947 0.754433 0.093005 Na\n0.245567 0.906995 0.502053 Na\n0.658926 0.658926 0.658926 Na\n0.000000 0.000000 0.000000 Sn\n0.913336 0.220715 0.648014 O\n0.779285 0.351986 0.086664 O\n0.351986 0.086664 0.779285 O\n0.648014 0.913336 0.220715 O\n0.220715 0.648014 0.913336 O\n0.086664 0.779285 0.351986 O\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Na-O-Sn",
"density": 3.327180053195096,
"density_atomic": 0.07539706124976647,
"volume": 198.94674608483442,
"volume_molar": 7.987235391112346,
"formula_full": "Na8 Sn1 O6",
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"energy": -68.88752933,
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"spacegroup": 148
},
{
"id": "mp-625272",
"created_at": "2022-09-04T14:44:57.248540Z",
"structure_string": "Zn6 H12 O12\n1.0\n3.322148 0.000000 0.000000\n0.000829 8.150729 0.000000\n-1.594343 -3.741917 11.741034\nZn H O\n6 12 12\ndirect\n0.932685 0.695041 0.828941 Zn\n0.097969 0.321309 0.182626 Zn\n0.110063 0.860182 0.182449 Zn\n0.925444 0.131637 0.819224 Zn\n0.811520 0.795622 0.562975 Zn\n0.249384 0.205790 0.440823 Zn\n0.495718 0.603237 0.647071 H\n0.879608 0.411611 0.369242 H\n0.196702 0.886990 0.389035 H\n0.809809 0.116020 0.614089 H\n0.443719 0.480340 0.871365 H\n0.564953 0.520451 0.130560 H\n0.528818 0.688814 0.033914 H\n0.486497 0.307548 0.959685 H\n0.245444 0.622427 0.419894 H\n0.810505 0.386549 0.582312 H\n0.974201 0.986702 0.968744 H\n0.699366 0.051366 0.104706 H\n0.790556 0.624363 0.654572 O\n0.160546 0.387852 0.354611 O\n0.146313 0.969939 0.344999 O\n0.798420 0.030975 0.655793 O\n0.452196 0.607664 0.881666 O\n0.566011 0.396630 0.127438 O\n0.571911 0.728956 0.119340 O\n0.447567 0.275090 0.875932 O\n0.259466 0.744291 0.468763 O\n0.787274 0.265161 0.533294 O\n0.914876 0.943033 0.885373 O\n0.995992 0.065368 0.122878 O\n",
"nsites": 30,
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"elements": [
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"H",
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],
"chemical_system": "H-O-Zn",
"density": 3.1157916281942475,
"density_atomic": 0.09436250886257525,
"volume": 317.92287383637154,
"volume_molar": 6.381920990221169,
"formula_full": "Zn6 H12 O12",
"formula_reduced": "Zn(HO)2",
"formula_anonymous": "AB2C2",
"energy": -151.18745702,
"energy_per_atom": -5.039581900666667,
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"updated_at": "2021-11-28T01:36:46.199000Z",
"spacegroup": 1
},
{
"id": "mp-1182135",
"created_at": "2022-09-04T14:44:57.261024Z",
"structure_string": "Cu2 H16 C4 N4 Cl8\n1.0\n5.303345 0.000000 -2.603180\n0.000000 6.154857 0.000000\n1.908395 0.000000 16.014713\nCu H C N Cl\n2 16 4 4 8\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.297077 0.907181 0.178749 H\n0.202923 0.407182 0.821251 H\n0.702923 0.092819 0.821251 H\n0.797077 0.592819 0.178749 H\n0.202522 0.439290 0.370662 H\n0.297478 0.939290 0.629338 H\n0.797478 0.560710 0.629338 H\n0.702522 0.060710 0.370662 H\n0.167735 0.754376 0.368728 H\n0.332265 0.254376 0.631272 H\n0.832265 0.245624 0.631272 H\n0.667735 0.745624 0.368728 H\n0.058972 0.495820 0.518389 H\n0.441028 0.995820 0.481611 H\n0.941028 0.504180 0.481611 H\n0.558972 0.004180 0.518389 H\n0.309609 0.586251 0.369910 C\n0.190391 0.086251 0.630090 C\n0.690391 0.413749 0.630090 C\n0.809609 0.913749 0.369910 C\n0.017186 0.923022 0.370442 N\n0.482814 0.423022 0.629558 N\n0.982814 0.076978 0.629558 N\n0.517186 0.576978 0.370442 N\n0.754320 0.415657 0.214611 Cl\n0.745680 0.915657 0.785389 Cl\n0.245680 0.584343 0.785389 Cl\n0.254320 0.084343 0.214611 Cl\n0.763663 0.302258 0.955706 Cl\n0.736337 0.802258 0.044294 Cl\n0.236337 0.697742 0.044294 Cl\n0.263663 0.197742 0.955706 Cl\n",
"nsites": 34,
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],
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"formula_full": "Cu2 H16 C4 N4 Cl8",
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"energy": -152.84672865,
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{
"id": "mp-1223337",
"created_at": "2022-09-04T14:44:57.278494Z",
"structure_string": "La6 Mn1 Sb15\n1.0\n10.003580 8.052540 0.000000\n-10.003580 8.052540 0.000000\n0.000000 1.157040 4.169167\nLa Mn Sb\n6 1 15\ndirect\n0.003746 0.270170 0.948887 La\n0.995669 0.725547 0.220207 La\n0.725547 0.995669 0.220207 La\n0.270170 0.003746 0.948887 La\n0.679590 0.323428 0.085296 La\n0.323428 0.679590 0.085296 La\n0.283542 0.283542 0.803765 Mn\n0.396873 0.396873 0.193118 Sb\n0.590024 0.590024 0.996840 Sb\n0.911555 0.512853 0.873734 Sb\n0.075777 0.485963 0.307414 Sb\n0.485963 0.075777 0.307414 Sb\n0.512853 0.911555 0.873734 Sb\n0.238240 0.475778 0.729178 Sb\n0.749581 0.542689 0.444683 Sb\n0.542689 0.749581 0.444683 Sb\n0.475778 0.238240 0.729178 Sb\n0.170420 0.170420 0.415232 Sb\n0.855958 0.855958 0.718867 Sb\n0.800884 0.198320 0.584575 Sb\n0.198320 0.800884 0.584575 Sb\n0.990592 0.990592 0.084430 Sb\n",
"nsites": 22,
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"elements": [
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],
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"volume": 671.6880589532847,
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"formula_full": "La6 Mn1 Sb15",
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{
"id": "mp-1204853",
"created_at": "2022-09-04T14:44:57.403510Z",
"structure_string": "Mg10 Si16 O60\n1.0\n5.281475 0.000000 0.000000\n0.000000 13.423375 0.000000\n0.000000 0.000000 18.470890\nMg Si O\n10 16 60\ndirect\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.601602 Mg\n0.500000 0.000000 0.898398 Mg\n0.500000 0.500000 0.398398 Mg\n0.500000 0.000000 0.101602 Mg\n0.000000 0.500000 0.666601 Mg\n0.000000 0.000000 0.833399 Mg\n0.000000 0.500000 0.333399 Mg\n0.000000 0.000000 0.166601 Mg\n0.825411 0.290663 0.584416 Si\n0.174589 0.709337 0.584416 Si\n0.825411 0.209337 0.915584 Si\n0.174589 0.790663 0.915584 Si\n0.174589 0.709337 0.415584 Si\n0.825411 0.290663 0.415584 Si\n0.174589 0.790663 0.084416 Si\n0.825411 0.209337 0.084416 Si\n0.316623 0.289269 0.667106 Si\n0.683377 0.710731 0.667106 Si\n0.316623 0.210731 0.832894 Si\n0.683377 0.789269 0.832894 Si\n0.683377 0.710731 0.332894 Si\n0.316623 0.289269 0.332894 Si\n0.683377 0.789269 0.167106 Si\n0.316623 0.210731 0.167106 Si\n0.409284 0.454667 0.500000 O\n0.590716 0.545333 0.500000 O\n0.409284 0.045333 0.000000 O\n0.590716 0.954667 0.000000 O\n0.840154 0.413285 0.588799 O\n0.159846 0.586715 0.588799 O\n0.840154 0.086715 0.911201 O\n0.159846 0.913285 0.911201 O\n0.159846 0.586715 0.411201 O\n0.840154 0.413285 0.411201 O\n0.159846 0.913285 0.088799 O\n0.840154 0.086715 0.088799 O\n0.298637 0.410339 0.665904 O\n0.701363 0.589661 0.665904 O\n0.298637 0.089661 0.834096 O\n0.701363 0.910339 0.834096 O\n0.701363 0.589661 0.334096 O\n0.298637 0.410339 0.334096 O\n0.701363 0.910339 0.165904 O\n0.298637 0.089661 0.165904 O\n0.685632 0.460597 0.778487 O\n0.314368 0.539403 0.778487 O\n0.685632 0.039403 0.721513 O\n0.314368 0.960597 0.721513 O\n0.314368 0.539403 0.221513 O\n0.685632 0.460597 0.221513 O\n0.314368 0.960597 0.278487 O\n0.685632 0.039403 0.278487 O\n0.830922 0.254702 0.500000 O\n0.169078 0.745298 0.500000 O\n0.830922 0.245298 0.000000 O\n0.169078 0.754702 0.000000 O\n0.326580 0.250000 0.750000 O\n0.673420 0.750000 0.750000 O\n0.673420 0.750000 0.250000 O\n0.326580 0.250000 0.250000 O\n0.569039 0.250878 0.624176 O\n0.430961 0.749122 0.624176 O\n0.569039 0.249122 0.875824 O\n0.430961 0.750878 0.875824 O\n0.430961 0.749122 0.375824 O\n0.569039 0.250878 0.375824 O\n0.430961 0.750878 0.124176 O\n0.569039 0.249122 0.124176 O\n0.067576 0.241708 0.626787 O\n0.932424 0.758292 0.626787 O\n0.067576 0.258292 0.873213 O\n0.932424 0.741708 0.873213 O\n0.932424 0.758292 0.373213 O\n0.067576 0.241708 0.373213 O\n0.932424 0.741708 0.126787 O\n0.067576 0.258292 0.126787 O\n0.500000 0.500000 0.814431 O\n0.500000 0.000000 0.685569 O\n0.500000 0.500000 0.185569 O\n0.500000 0.000000 0.314431 O\n0.000000 0.500000 0.902021 O\n0.000000 0.000000 0.597979 O\n0.000000 0.500000 0.097979 O\n0.000000 0.000000 0.402021 O\n",
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"volume": 1309.4978005063044,
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"formula_full": "Mg10 Si16 O60",
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{
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{
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{
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"created_at": "2022-09-04T14:45:00.726910Z",
"structure_string": "Nd6 Pa2\n1.0\n3.564490 -6.173877 0.000000\n3.564490 6.173877 0.000000\n0.000000 0.000000 5.856497\nNd Pa\n6 2\ndirect\n0.830389 0.169611 0.750000 Nd\n0.339222 0.169611 0.750000 Nd\n0.830389 0.660778 0.750000 Nd\n0.169611 0.830389 0.250000 Nd\n0.660778 0.830389 0.250000 Nd\n0.169611 0.339222 0.250000 Nd\n0.666667 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n",
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"formula_full": "Nd6 Pa2",
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]
}