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{
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{
"id": "mp-23803",
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"structure_string": "Ga2 H2 O4\n1.0\n3.003951 0.000000 0.000000\n0.000000 4.391044 0.000000\n0.000000 0.000000 4.988456\nGa H O\n2 2 4\ndirect\n0.500000 0.221997 0.501880 Ga\n0.000000 0.778003 0.001880 Ga\n0.500000 0.308808 0.018899 H\n0.000000 0.691192 0.518899 H\n0.000000 0.502394 0.641362 O\n0.500000 0.497606 0.141362 O\n0.000000 0.991136 0.351159 O\n0.500000 0.008864 0.851159 O\n",
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{
"id": "mp-744317",
"created_at": "2022-09-04T14:47:09.892279Z",
"structure_string": "K8 Mo4 H8 S8 O36\n1.0\n5.160614 8.720220 0.000000\n-5.160614 8.720220 0.000000\n0.000000 0.892102 10.187634\nK Mo H S O\n8 4 8 8 36\ndirect\n0.347868 0.652132 0.750000 K\n0.652132 0.347868 0.250000 K\n0.216667 0.494099 0.090349 K\n0.505901 0.783333 0.409651 K\n0.783333 0.505901 0.909651 K\n0.494099 0.216667 0.590349 K\n0.069537 0.930463 0.250000 K\n0.930463 0.069537 0.750000 K\n0.044486 0.458819 0.598759 Mo\n0.541181 0.955514 0.901241 Mo\n0.955514 0.541181 0.401241 Mo\n0.458819 0.044486 0.098759 Mo\n0.022072 0.792991 0.933621 H\n0.207009 0.977928 0.566379 H\n0.977928 0.207009 0.066379 H\n0.792991 0.022072 0.433621 H\n0.004693 0.716340 0.813051 H\n0.283660 0.995307 0.686949 H\n0.995307 0.283660 0.186949 H\n0.716340 0.004693 0.313051 H\n0.750290 0.420205 0.567111 S\n0.579795 0.249710 0.932889 S\n0.249710 0.579795 0.432889 S\n0.420205 0.750290 0.067111 S\n0.215427 0.192634 0.395210 S\n0.807366 0.784573 0.104790 S\n0.784573 0.807366 0.604790 S\n0.192634 0.215427 0.895210 S\n0.889276 0.368963 0.648427 O\n0.631037 0.110724 0.851573 O\n0.110724 0.631037 0.351573 O\n0.368963 0.889276 0.148427 O\n0.788498 0.464209 0.428288 O\n0.535791 0.211502 0.071712 O\n0.211502 0.535791 0.571712 O\n0.464209 0.788498 0.928288 O\n0.722049 0.291522 0.559805 O\n0.708478 0.277951 0.940195 O\n0.277951 0.708478 0.440195 O\n0.291522 0.722049 0.059805 O\n0.622502 0.552029 0.624797 O\n0.447971 0.377498 0.875203 O\n0.377498 0.447971 0.375203 O\n0.552029 0.622502 0.124797 O\n0.216369 0.244041 0.531032 O\n0.755959 0.783631 0.968968 O\n0.783631 0.755959 0.468968 O\n0.244041 0.216369 0.031032 O\n0.119184 0.332572 0.309852 O\n0.667428 0.880816 0.190148 O\n0.880816 0.667428 0.690148 O\n0.332572 0.119184 0.809852 O\n0.149477 0.090105 0.405756 O\n0.909895 0.850523 0.094244 O\n0.850523 0.909895 0.594244 O\n0.090105 0.149477 0.905756 O\n0.372222 0.118561 0.341227 O\n0.881439 0.627778 0.158773 O\n0.627778 0.881439 0.658773 O\n0.118561 0.372222 0.841227 O\n0.069754 0.750622 0.848511 O\n0.249378 0.930246 0.651489 O\n0.930246 0.249378 0.151489 O\n0.750622 0.069754 0.348511 O\n",
"nsites": 64,
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"elements": [
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"S",
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],
"chemical_system": "H-K-Mo-O-S",
"density": 2.7836935487595986,
"density_atomic": 0.06979877910648197,
"volume": 916.9214822850181,
"volume_molar": 8.627859737794104,
"formula_full": "K8 Mo4 H8 S8 O36",
"formula_reduced": "K2MoH2S2O9",
"formula_anonymous": "AB2C2D2E9",
"energy": -407.22865899,
"energy_per_atom": -6.36294779671875,
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"energy_uncorrected": -369.68865899,
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"updated_at": "2021-11-28T01:37:53.789000Z",
"spacegroup": 15
},
{
"id": "mp-1079292",
"created_at": "2022-09-04T14:47:09.893483Z",
"structure_string": "Cu1 Pb2 Cl2 O4\n1.0\n5.598399 0.000000 0.000000\n0.000000 5.598399 0.000000\n0.000000 0.000000 5.772192\nCu Pb Cl O\n1 2 2 4\ndirect\n0.000000 0.000000 0.296345 Cu\n0.000000 0.500000 0.068192 Pb\n0.500000 0.000000 0.068192 Pb\n0.000000 0.000000 0.759608 Cl\n0.500000 0.500000 0.820219 Cl\n0.230415 0.769585 0.257611 O\n0.769585 0.230415 0.257611 O\n0.769585 0.769585 0.257611 O\n0.230415 0.230415 0.257611 O\n",
"nsites": 9,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-Cu-O-Pb",
"density": 5.625155607465515,
"density_atomic": 0.0497478190229553,
"volume": 180.9124535860979,
"volume_molar": 12.105336230360539,
"formula_full": "Cu1 Pb2 Cl2 O4",
"formula_reduced": "CuPb2(ClO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -43.93944502,
"energy_per_atom": -4.882160557777778,
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"updated_at": "2021-11-28T01:37:54.763000Z",
"spacegroup": 99
},
{
"id": "mp-863260",
"created_at": "2022-09-04T14:47:09.923697Z",
"structure_string": "Sr1 Mg2 As2\n1.0\n2.221272 -3.847357 0.000000\n2.221272 3.847357 0.000000\n0.000000 0.000000 7.449172\nSr Mg As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.371578 Mg\n0.333333 0.666667 0.628422 Mg\n0.333333 0.666667 0.260884 As\n0.666667 0.333333 0.739116 As\n",
"nsites": 5,
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"elements": [
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"Mg",
"As"
],
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"density": 3.7309896532121165,
"density_atomic": 0.03927062177357333,
"volume": 127.32164081406745,
"volume_molar": 15.334976855529503,
"formula_full": "Sr1 Mg2 As2",
"formula_reduced": "Sr(MgAs)2",
"formula_anonymous": "AB2C2",
"energy": -19.0119094,
"energy_per_atom": -3.80238188,
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"updated_at": "2021-11-28T01:37:54.881000Z",
"spacegroup": 164
},
{
"id": "mp-1208375",
"created_at": "2022-09-04T14:47:10.149942Z",
"structure_string": "Tb4 Ga4 Ge8 O28\n1.0\n6.618082 0.000000 0.000000\n0.000000 7.278895 0.000000\n0.000000 6.034947 11.375253\nTb Ga Ge O\n4 4 8 28\ndirect\n0.356906 0.744031 0.527871 Tb\n0.643094 0.255969 0.472129 Tb\n0.856906 0.255969 0.972129 Tb\n0.143094 0.744031 0.027871 Tb\n0.400528 0.712504 0.270059 Ga\n0.599472 0.287496 0.729941 Ga\n0.900528 0.287496 0.229941 Ga\n0.099472 0.712504 0.770059 Ga\n0.657553 0.716000 0.043699 Ge\n0.342447 0.284000 0.956301 Ge\n0.157553 0.284000 0.456301 Ge\n0.842447 0.716000 0.543699 Ge\n0.911105 0.799660 0.278886 Ge\n0.088895 0.200340 0.721114 Ge\n0.411105 0.200340 0.221114 Ge\n0.588895 0.799660 0.778886 Ge\n0.374284 0.928464 0.311171 O\n0.625716 0.071536 0.688829 O\n0.874284 0.071536 0.188829 O\n0.125716 0.928464 0.811171 O\n0.827674 0.911821 0.020722 O\n0.172326 0.088179 0.979278 O\n0.327674 0.088179 0.479278 O\n0.672326 0.911821 0.520722 O\n0.609838 0.280157 0.281710 O\n0.390162 0.719843 0.718290 O\n0.109838 0.719843 0.218290 O\n0.890162 0.280157 0.781710 O\n0.002340 0.753929 0.422663 O\n0.997660 0.246071 0.577337 O\n0.502340 0.246071 0.077337 O\n0.497660 0.753929 0.922663 O\n0.444375 0.707515 0.127440 O\n0.555625 0.292485 0.872560 O\n0.944375 0.292485 0.372560 O\n0.055625 0.707515 0.627440 O\n0.844413 0.516068 0.076699 O\n0.155587 0.483932 0.923301 O\n0.344413 0.483932 0.423301 O\n0.655587 0.516068 0.576699 O\n0.688762 0.649282 0.315710 O\n0.311238 0.350718 0.684290 O\n0.188762 0.350718 0.184290 O\n0.811238 0.649282 0.815710 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Ga",
"Ge",
"O"
],
"chemical_system": "Ga-Ge-O-Tb",
"density": 5.890049020265881,
"density_atomic": 0.08029601888516769,
"volume": 547.9723728635281,
"volume_molar": 7.499924459034933,
"formula_full": "Tb4 Ga4 Ge8 O28",
"formula_reduced": "TbGaGe2O7",
"formula_anonymous": "ABC2D7",
"energy": -320.80986468,
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"spacegroup": 14
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{
"id": "mp-757896",
"created_at": "2022-09-04T14:47:08.061225Z",
"structure_string": "Li7 Mn14 O32\n1.0\n19.096301 -2.916416 0.000000\n19.096301 2.916416 0.000000\n18.650901 0.000000 5.031706\nLi Mn O\n7 14 32\ndirect\n0.403968 0.403968 0.403968 Li\n0.094349 0.094349 0.094349 Li\n0.845313 0.845313 0.845313 Li\n0.905889 0.905889 0.905889 Li\n0.154731 0.154731 0.154731 Li\n0.595473 0.595473 0.595473 Li\n0.655243 0.655243 0.655243 Li\n0.873235 0.873235 0.380264 Mn\n0.380264 0.873235 0.873235 Mn\n0.117666 0.627590 0.627590 Mn\n0.000554 0.000554 0.000554 Mn\n0.627590 0.117666 0.627590 Mn\n0.873235 0.380264 0.873235 Mn\n0.627590 0.627590 0.117666 Mn\n0.499976 0.499976 0.499976 Mn\n0.372326 0.882371 0.372326 Mn\n0.372326 0.372326 0.882371 Mn\n0.127765 0.617943 0.127765 Mn\n0.617943 0.127765 0.127765 Mn\n0.882371 0.372326 0.372326 Mn\n0.127765 0.127765 0.617943 Mn\n0.167446 0.731615 0.167446 O\n0.731615 0.167446 0.167446 O\n0.040459 0.567339 0.567339 O\n0.690677 0.690677 0.690677 O\n0.567339 0.040459 0.567339 O\n0.567339 0.567339 0.040459 O\n0.932719 0.932719 0.459738 O\n0.167446 0.167446 0.731615 O\n0.226961 0.668890 0.668890 O\n0.459738 0.932719 0.932719 O\n0.809527 0.809527 0.809527 O\n0.059837 0.059837 0.059837 O\n0.440497 0.440497 0.440497 O\n0.331024 0.331025 0.773029 O\n0.331025 0.773029 0.331024 O\n0.067138 0.540410 0.067138 O\n0.668890 0.226961 0.668890 O\n0.932719 0.459738 0.932719 O\n0.668890 0.668890 0.226961 O\n0.559446 0.559446 0.559446 O\n0.940449 0.940449 0.940449 O\n0.190438 0.190438 0.190438 O\n0.773029 0.331025 0.331025 O\n0.540410 0.067138 0.067138 O\n0.067138 0.067138 0.540410 O\n0.830920 0.830920 0.272645 O\n0.433136 0.433136 0.958633 O\n0.433136 0.958633 0.433136 O\n0.958633 0.433136 0.433136 O\n0.308895 0.308895 0.308895 O\n0.272645 0.830920 0.830920 O\n0.830920 0.272645 0.830920 O\n",
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"elements": [
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"volume": 560.4591669283288,
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"formula_full": "Li7 Mn14 O32",
"formula_reduced": "Li7Mn14O32",
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"energy": -402.92339078,
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"spacegroup": 160
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{
"id": "mp-1186101",
"created_at": "2022-09-04T14:47:08.073259Z",
"structure_string": "Na1 Ag1 O3\n1.0\n4.112418 0.000000 0.000000\n0.000000 4.112418 0.000000\n0.000000 0.000000 4.112418\nNa Ag O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"density": 4.270328335252566,
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"volume": 69.5491383976443,
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"formula_full": "Na1 Ag1 O3",
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"spacegroup": 221
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{
"id": "mp-1216430",
"created_at": "2022-09-04T14:47:09.136470Z",
"structure_string": "V6 Si1 Sn1\n1.0\n4.842716 0.000000 0.000000\n0.000000 4.842716 0.000000\n0.000000 0.000000 4.842716\nV Si Sn\n6 1 1\ndirect\n0.000000 0.500000 0.734617 V\n0.500000 0.265383 0.000000 V\n0.734617 0.000000 0.500000 V\n0.000000 0.500000 0.265383 V\n0.500000 0.734617 0.000000 V\n0.265383 0.000000 0.500000 V\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "V6 Si1 Sn1",
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{
"id": "mp-1022594",
"created_at": "2022-09-04T14:47:09.161998Z",
"structure_string": "Mg12 Zn2 Ga2\n1.0\n4.935307 0.000000 0.000000\n0.000000 6.310967 0.000000\n0.000000 0.000000 10.638790\nMg Zn Ga\n12 2 2\ndirect\n0.500000 0.249956 0.583906 Mg\n0.500000 0.750044 0.583906 Mg\n0.000000 0.251050 0.413768 Mg\n0.000000 0.748950 0.413768 Mg\n0.000000 0.000000 0.669537 Mg\n0.000000 0.000000 0.168852 Mg\n0.500000 0.749956 0.083906 Mg\n0.500000 0.250044 0.083906 Mg\n0.000000 0.751050 0.913768 Mg\n0.000000 0.248950 0.913768 Mg\n0.000000 0.500000 0.169537 Mg\n0.000000 0.500000 0.668852 Mg\n0.500000 0.000000 0.833091 Zn\n0.500000 0.500000 0.333091 Zn\n0.500000 0.000000 0.333175 Ga\n0.500000 0.500000 0.833175 Ga\n",
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{
"id": "mp-1030565",
"created_at": "2022-09-04T14:47:09.841145Z",
"structure_string": "Mo2 W2 Se8\n1.0\n1.661614 -2.878001 0.000000\n1.661614 2.878001 0.000000\n0.000000 0.000000 37.846314\nMo W Se\n2 2 8\ndirect\n0.000000 0.000000 0.093918 Mo\n0.000000 0.000000 0.469660 Mo\n0.333333 0.666667 0.281798 W\n0.333333 0.666667 0.657539 W\n0.000000 0.000000 0.326308 Se\n0.000000 0.000000 0.702043 Se\n0.333333 0.666667 0.049642 Se\n0.333333 0.666667 0.425381 Se\n0.333333 0.666667 0.138205 Se\n0.333333 0.666667 0.513935 Se\n0.000000 0.000000 0.237288 Se\n0.000000 0.000000 0.613030 Se\n",
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{
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}