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{
"id": "mp-1104413",
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"structure_string": "Eu10 Pt4\n1.0\n3.397575 8.408559 0.000000\n-3.397575 8.408559 0.000000\n0.000000 1.025993 7.764740\nEu Pt\n10 4\ndirect\n0.019030 0.798368 0.420204 Eu\n0.201632 0.980970 0.079796 Eu\n0.980970 0.201632 0.579796 Eu\n0.798368 0.019030 0.920204 Eu\n0.361101 0.203518 0.318220 Eu\n0.796482 0.638899 0.181780 Eu\n0.638899 0.796482 0.681780 Eu\n0.203518 0.361101 0.818220 Eu\n0.578876 0.421124 0.250000 Eu\n0.421124 0.578876 0.750000 Eu\n0.183402 0.597692 0.080708 Pt\n0.402308 0.816598 0.419292 Pt\n0.816598 0.402308 0.919292 Pt\n0.597692 0.183402 0.580708 Pt\n",
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{
"id": "mp-1104417",
"created_at": "2022-09-04T14:44:09.137611Z",
"structure_string": "La10 Ru4\n1.0\n3.360922 8.458929 0.000000\n-3.360922 8.458929 0.000000\n0.000000 0.665925 7.320136\nLa Ru\n10 4\ndirect\n0.019386 0.795704 0.907685 La\n0.204296 0.980614 0.592315 La\n0.980614 0.204296 0.092315 La\n0.795704 0.019386 0.407685 La\n0.361337 0.207702 0.816406 La\n0.792298 0.638663 0.683594 La\n0.638663 0.792298 0.183594 La\n0.207702 0.361337 0.316406 La\n0.578368 0.421632 0.750000 La\n0.421632 0.578368 0.250000 La\n0.175578 0.602666 0.579647 Ru\n0.397334 0.824422 0.920353 Ru\n0.824422 0.397334 0.420353 Ru\n0.602666 0.175578 0.079647 Ru\n",
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{
"id": "mp-1104418",
"created_at": "2022-09-04T14:40:33.920810Z",
"structure_string": "H12 W2\n1.0\n1.508090 5.814264 0.000000\n-1.508090 5.814264 0.000000\n0.000000 3.931318 5.890148\nH W\n12 2\ndirect\n0.462911 0.462911 0.017090 H\n0.537089 0.537089 0.982910 H\n0.446153 0.446153 0.664788 H\n0.553847 0.553847 0.335212 H\n0.809279 0.809279 0.700556 H\n0.190721 0.190721 0.299444 H\n0.038625 0.038625 0.631514 H\n0.961375 0.961375 0.368486 H\n0.257069 0.257069 0.805864 H\n0.742931 0.742931 0.194136 H\n0.832825 0.832825 0.343835 H\n0.167175 0.167175 0.656165 H\n0.647248 0.647248 0.479399 W\n0.352752 0.352752 0.520601 W\n",
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"spacegroup": 12
},
{
"id": "mp-1104420",
"created_at": "2022-09-04T14:46:38.147024Z",
"structure_string": "Tb10 Ru4\n1.0\n0.000000 6.381871 0.000000\n0.009502 0.000000 7.310350\n7.867213 -3.190936 -0.982081\nTb Ru\n10 4\ndirect\n0.977577 0.915752 0.186674 Tb\n0.790903 0.584248 0.813326 Tb\n0.022423 0.084248 0.813326 Tb\n0.209097 0.415752 0.186674 Tb\n0.641139 0.814106 0.435165 Tb\n0.205974 0.685894 0.564835 Tb\n0.358861 0.185894 0.564835 Tb\n0.794026 0.314106 0.435165 Tb\n0.418799 0.750000 0.000000 Tb\n0.581201 0.250000 0.000000 Tb\n0.822517 0.575689 0.220110 Ru\n0.602407 0.924311 0.779890 Ru\n0.177483 0.424311 0.779890 Ru\n0.397593 0.075689 0.220110 Ru\n",
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"elements": [
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"volume": 367.09423296118376,
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"formula_full": "Tb10 Ru4",
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{
"id": "mp-1104423",
"created_at": "2022-09-04T14:41:20.638716Z",
"structure_string": "Ba2 Y1 Ag5 S6\n1.0\n0.000000 -4.230721 0.000000\n-7.038352 2.115361 0.000000\n0.987772 0.000000 -11.225872\nBa Y Ag S\n2 1 5 6\ndirect\n0.251402 0.502804 0.703601 Ba\n0.748598 0.497196 0.296399 Ba\n0.500000 0.000000 0.500000 Y\n0.018722 0.037444 0.256353 Ag\n0.981278 0.962556 0.743647 Ag\n0.351553 0.703107 0.037626 Ag\n0.648447 0.296893 0.962374 Ag\n0.000000 0.000000 0.000000 Ag\n0.125293 0.250585 0.454412 S\n0.874707 0.749415 0.545588 S\n0.158103 0.316206 0.102174 S\n0.841897 0.683794 0.897826 S\n0.413422 0.826844 0.265245 S\n0.586578 0.173156 0.734755 S\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Ag-Ba-S-Y",
"density": 5.440929542592396,
"density_atomic": 0.041881534037173686,
"volume": 334.2761988511147,
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"formula_full": "Ba2 Y1 Ag5 S6",
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"formula_anonymous": "AB2C5D6",
"energy": -66.75936345,
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"updated_at": "2021-11-28T01:35:17.151000Z",
"spacegroup": 12
},
{
"id": "mp-1104424",
"created_at": "2022-09-04T14:45:18.161135Z",
"structure_string": "Ba8 Sb4 H2 O1\n1.0\n-2.631337 2.631337 18.974631\n2.631337 -2.631337 18.974631\n2.631337 2.631337 -18.974631\nBa Sb H O\n8 4 2 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.914933 0.914933 0.000000 Ba\n0.085067 0.085067 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.659316 0.659316 0.000000 Ba\n0.340684 0.340684 0.000000 Ba\n0.567078 0.567078 0.000000 Sb\n0.432922 0.432922 0.000000 Sb\n0.819852 0.819852 0.000000 Sb\n0.180148 0.180148 0.000000 Sb\n0.728550 0.728550 0.000000 H\n0.271450 0.271450 0.000000 H\n0.000000 0.000000 0.000000 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 5.067318167932068,
"density_atomic": 0.028543352687782075,
"volume": 525.5164018073013,
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"formula_full": "Ba8 Sb4 H2 O1",
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"updated_at": "2021-11-28T01:37:00.948000Z",
"spacegroup": 139
},
{
"id": "mp-1104426",
"created_at": "2022-09-04T14:40:53.165402Z",
"structure_string": "Nd3 Ga10 Ni1\n1.0\n4.256990 0.000000 0.000000\n0.000000 4.284775 0.000000\n0.000000 0.000000 15.387498\nNd Ga Ni\n3 10 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.245420 Nd\n0.000000 0.000000 0.754580 Nd\n0.500000 0.500000 0.184569 Ga\n0.500000 0.500000 0.815431 Ga\n0.500000 0.500000 0.341577 Ga\n0.500000 0.500000 0.658423 Ga\n0.500000 0.000000 0.420356 Ga\n0.500000 0.000000 0.579644 Ga\n0.500000 0.000000 0.084637 Ga\n0.500000 0.000000 0.915363 Ga\n0.000000 0.500000 0.084093 Ga\n0.000000 0.500000 0.915907 Ga\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 14,
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"elements": [
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"Ni"
],
"chemical_system": "Ga-Nd-Ni",
"density": 7.032410473540114,
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"volume": 280.6717231050707,
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"formula_full": "Nd3 Ga10 Ni1",
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"formula_anonymous": "AB3C10",
"energy": -58.08466727,
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"updated_at": "2021-11-28T01:35:00.207000Z",
"spacegroup": 47
},
{
"id": "mp-1104428",
"created_at": "2022-09-04T14:46:56.911087Z",
"structure_string": "Hf1 Ni1 O6 F6\n1.0\n4.315549 2.491583 3.174725\n-4.315549 2.491583 3.174725\n0.000000 -4.983167 3.174725\nHf Ni O F\n1 1 6 6\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ni\n0.806392 0.592450 0.434858 O\n0.592450 0.434858 0.806392 O\n0.434858 0.806392 0.592450 O\n0.193608 0.407550 0.565142 O\n0.407550 0.565142 0.193608 O\n0.565142 0.193608 0.407550 O\n0.728706 0.083050 0.809456 F\n0.083050 0.809456 0.728706 F\n0.809456 0.728706 0.083050 F\n0.271294 0.916950 0.190544 F\n0.916950 0.190544 0.271294 F\n0.190544 0.271294 0.916950 F\n",
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"volume": 204.81833507977422,
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"formula_full": "Hf1 Ni1 O6 F6",
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"updated_at": "2021-11-28T01:37:48.275000Z",
"spacegroup": 148
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{
"id": "mp-1104429",
"created_at": "2022-09-04T14:41:22.181007Z",
"structure_string": "Mg2 Al2 H10\n1.0\n2.253869 -6.505984 0.000000\n2.253869 6.505984 0.000000\n0.000000 0.000000 4.273191\nMg Al H\n2 2 10\ndirect\n0.679261 0.320739 0.750000 Mg\n0.320739 0.679261 0.250000 Mg\n0.090917 0.909083 0.250000 Al\n0.909083 0.090917 0.750000 Al\n0.217027 0.401210 0.529603 H\n0.598790 0.782973 0.970397 H\n0.782973 0.598790 0.029603 H\n0.401210 0.217027 0.470397 H\n0.960801 0.350170 0.970518 H\n0.649830 0.039199 0.529482 H\n0.039199 0.649830 0.470518 H\n0.350170 0.960801 0.029482 H\n0.164424 0.164424 0.000000 H\n0.835576 0.835576 0.500000 H\n",
"nsites": 14,
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"volume": 125.32103179163151,
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"formula_full": "Mg2 Al2 H10",
"formula_reduced": "MgAlH5",
"formula_anonymous": "ABC5",
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"spacegroup": 20
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{
"id": "mp-1104431",
"created_at": "2022-09-04T14:40:38.542077Z",
"structure_string": "Sm1 Mo6 Se8\n1.0\n4.851964 -4.771829 0.000000\n4.851964 4.771829 0.000000\n0.158945 0.000000 6.803429\nSm Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.764714 0.577166 0.440262 Mo\n0.440262 0.764714 0.577166 Mo\n0.577166 0.440262 0.764714 Mo\n0.235286 0.422834 0.559738 Mo\n0.559738 0.235286 0.422834 Mo\n0.422834 0.559738 0.235286 Mo\n0.760761 0.760761 0.760761 Se\n0.239239 0.239239 0.239239 Se\n0.244909 0.626040 0.877199 Se\n0.877199 0.244909 0.626040 Se\n0.626040 0.877199 0.244909 Se\n0.755091 0.373960 0.122801 Se\n0.122801 0.755091 0.373960 Se\n0.373960 0.122801 0.755091 Se\n",
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"formula_full": "Sm1 Mo6 Se8",
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"formula_anonymous": "AB6C8",
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{
"id": "mp-1104435",
"created_at": "2022-09-04T14:41:04.292119Z",
"structure_string": "La6 Pd8\n1.0\n4.491786 -6.999404 0.000000\n4.491786 6.999404 0.000000\n-6.415156 0.000000 5.292785\nLa Pd\n6 8\ndirect\n0.971260 0.594503 0.720150 La\n0.720150 0.971260 0.594503 La\n0.594503 0.720150 0.971260 La\n0.028740 0.405497 0.279850 La\n0.279850 0.028740 0.405497 La\n0.405497 0.279850 0.028740 La\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.941538 0.777939 0.446604 Pd\n0.446604 0.941538 0.777939 Pd\n0.777939 0.446604 0.941538 Pd\n0.058462 0.222061 0.553396 Pd\n0.553396 0.058462 0.222061 Pd\n0.222061 0.553396 0.058462 Pd\n",
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{
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"created_at": "2022-09-04T14:45:41.777177Z",
"structure_string": "Yb1 Ga6 Fe6\n1.0\n-2.502831 4.247440 4.331222\n2.502831 -4.247440 4.331222\n2.502831 4.247440 -4.331222\nYb Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.324869 0.000000 0.324869 Ga\n0.675131 0.000000 0.675131 Ga\n0.660016 0.660016 0.000000 Ga\n0.339984 0.339984 0.000000 Ga\n0.177181 0.677181 0.500000 Ga\n0.822819 0.322819 0.500000 Ga\n0.752791 0.500000 0.252791 Fe\n0.247209 0.500000 0.747209 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Yb",
"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Yb",
"density": 8.352970193481935,
"density_atomic": 0.07058527944644608,
"volume": 184.17437887829374,
"volume_molar": 8.531723338389659,
"formula_full": "Yb1 Ga6 Fe6",
"formula_reduced": "Yb(GaFe)6",
"formula_anonymous": "AB6C6",
"energy": -74.40506323,
"energy_per_atom": -5.723466402307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.40506323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.7095897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.260000Z",
"spacegroup": 71
}
]
}