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{
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"structure_string": "Pr2 Mn2 Ge2\n1.0\n4.283943 0.000000 0.000000\n0.000000 4.283943 0.000000\n0.000000 0.000000 7.166429\nPr Mn Ge\n2 2 2\ndirect\n0.000000 0.500000 0.329395 Pr\n0.500000 0.000000 0.670605 Pr\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.207640 Ge\n0.000000 0.500000 0.792360 Ge\n",
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{
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},
{
"id": "mp-1305316",
"created_at": "2022-09-04T14:47:57.567415Z",
"structure_string": "Li1 Fe1 P3 O9\n1.0\n5.180218 3.006449 2.339978\n-5.184589 2.987678 2.392666\n-0.018486 -5.973932 2.332211\nLi Fe P O\n1 1 3 9\ndirect\n0.349101 0.348987 0.349545 Li\n0.980476 0.983565 0.981020 Fe\n0.049946 0.912398 0.486834 P\n0.912251 0.488003 0.046991 P\n0.488757 0.049167 0.915745 P\n0.287653 0.887747 0.640649 O\n0.079279 0.375864 0.125300 O\n0.640118 0.917837 0.969760 O\n0.918280 0.964513 0.637163 O\n0.125113 0.076415 0.371474 O\n0.888948 0.640579 0.284885 O\n0.371571 0.122662 0.077853 O\n0.956106 0.633401 0.908803 O\n0.638393 0.284850 0.889966 O\n",
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"volume": 218.96290341615293,
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"formula_full": "Li1 Fe1 P3 O9",
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{
"id": "mp-29129",
"created_at": "2022-09-04T14:47:57.580543Z",
"structure_string": "K8 Te8 O20\n1.0\n15.485722 0.000000 0.000000\n0.000000 5.610081 0.000000\n0.000000 0.524104 7.893198\nK Te O\n8 8 20\ndirect\n0.432866 0.266136 0.625728 K\n0.932866 0.233864 0.374272 K\n0.567134 0.733864 0.374272 K\n0.067134 0.766136 0.625728 K\n0.319200 0.736689 0.881676 K\n0.819200 0.763311 0.118324 K\n0.680800 0.263311 0.118324 K\n0.180800 0.236689 0.881676 K\n0.315775 0.800427 0.418078 Te\n0.815775 0.699573 0.581922 Te\n0.684225 0.199573 0.581922 Te\n0.184225 0.300427 0.418078 Te\n0.433997 0.250919 0.119533 Te\n0.933997 0.249081 0.880467 Te\n0.566003 0.749081 0.880467 Te\n0.066003 0.750919 0.119533 Te\n0.353097 0.225763 0.944836 O\n0.853097 0.274237 0.055164 O\n0.646903 0.774237 0.055164 O\n0.146903 0.725763 0.944836 O\n0.361657 0.156377 0.313414 O\n0.861657 0.343623 0.686586 O\n0.638343 0.843623 0.686586 O\n0.138343 0.656377 0.313414 O\n0.433874 0.581880 0.145383 O\n0.933874 0.918120 0.854617 O\n0.566126 0.418120 0.854617 O\n0.066126 0.081880 0.145383 O\n0.256011 0.498898 0.554722 O\n0.756011 0.001102 0.445278 O\n0.743989 0.501102 0.445278 O\n0.243989 0.998898 0.554722 O\n0.091373 0.267313 0.567298 O\n0.591373 0.232687 0.432702 O\n0.908627 0.732687 0.432702 O\n0.408627 0.767313 0.567298 O\n",
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"formula_full": "K8 Te8 O20",
"formula_reduced": "K2Te2O5",
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"spacegroup": 14
},
{
"id": "mp-1209140",
"created_at": "2022-09-04T14:47:57.587409Z",
"structure_string": "Rb1 Ga1 Se2 O8\n1.0\n-2.574777 -4.459645 0.000000\n-2.574777 4.459645 0.000000\n0.000000 0.000000 -9.072241\nRb Ga Se O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.666667 0.333333 0.800131 Se\n0.333333 0.666667 0.199869 Se\n0.931756 0.258074 0.858355 O\n0.326317 0.068244 0.858355 O\n0.673683 0.741926 0.141645 O\n0.741926 0.673683 0.858355 O\n0.258074 0.931756 0.141645 O\n0.068244 0.326317 0.141645 O\n0.666667 0.333333 0.618913 O\n0.333333 0.666667 0.381087 O\n",
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"density_atomic": 0.05759658866872323,
"volume": 208.34567250189212,
"volume_molar": 10.455724721193798,
"formula_full": "Rb1 Ga1 Se2 O8",
"formula_reduced": "RbGa(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -68.75210344,
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"spacegroup": 150
},
{
"id": "mp-867124",
"created_at": "2022-09-04T14:47:57.592393Z",
"structure_string": "La2 Zn1 Ir1\n1.0\n0.000000 3.664616 3.664616\n3.664616 0.000000 3.664616\n3.664616 3.664616 0.000000\nLa Zn Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ir\n",
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"formula_full": "La2 Zn1 Ir1",
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{
"id": "mp-1173998",
"created_at": "2022-09-04T14:47:57.596909Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n5.087242 0.000000 0.000000\n1.690826 4.840203 0.000000\n2.416914 0.115270 7.239352\nLi Mn Co O\n6 2 2 10\ndirect\n0.000000 0.500000 0.500000 Li\n0.594293 0.497179 0.304822 Li\n0.190616 0.504608 0.103465 Li\n0.809384 0.495392 0.896535 Li\n0.405707 0.502821 0.695178 Li\n0.500000 0.000000 0.500000 Li\n0.903794 0.992526 0.697760 Mn\n0.096206 0.007474 0.302240 Mn\n0.692316 0.002094 0.110838 Co\n0.307684 0.997906 0.889162 Co\n0.662485 0.767837 0.707872 O\n0.218726 0.776126 0.500329 O\n0.857137 0.779222 0.286774 O\n0.418730 0.782569 0.109738 O\n0.047423 0.766374 0.889219 O\n0.337515 0.232163 0.292128 O\n0.952577 0.233626 0.110781 O\n0.581270 0.217431 0.890262 O\n0.142863 0.220778 0.713226 O\n0.781274 0.223874 0.499671 O\n",
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"volume": 178.25662020048662,
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"formula_full": "Li6 Mn2 Co2 O10",
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{
"id": "mp-541667",
"created_at": "2022-09-04T14:47:57.605724Z",
"structure_string": "Nb2 Se4 Br4\n1.0\n6.818329 0.000000 0.000000\n3.404995 5.919679 0.000000\n2.896828 1.689579 7.176300\nNb Se Br\n2 4 4\ndirect\n0.874562 0.252059 0.999825 Nb\n0.125438 0.747941 0.000175 Nb\n0.745294 0.036096 0.875038 Se\n0.254706 0.963904 0.124962 Se\n0.076766 0.086992 0.693640 Se\n0.923234 0.913008 0.306360 Se\n0.575799 0.643735 0.784916 Br\n0.424201 0.356265 0.215084 Br\n0.839873 0.522214 0.214405 Br\n0.160127 0.477786 0.785595 Br\n",
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"volume": 289.6521098138008,
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"formula_full": "Nb2 Se4 Br4",
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{
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"created_at": "2022-09-04T14:47:57.633471Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.652002 -2.861351 0.000000\n1.652002 2.861351 0.000000\n0.000000 0.000000 37.661541\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.333333 0.666667 0.332538 Te\n0.333333 0.666667 0.231041 Te\n0.666667 0.333333 0.281804 Mo\n0.333333 0.666667 0.093906 W\n0.333333 0.666667 0.469689 W\n0.666667 0.333333 0.657532 W\n0.333333 0.666667 0.702367 Se\n0.333333 0.666667 0.612705 Se\n0.666667 0.333333 0.053164 S\n0.666667 0.333333 0.428941 S\n0.666667 0.333333 0.134653 S\n0.666667 0.333333 0.510407 S\n",
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"spacegroup": 156
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{
"id": "mp-1029573",
"created_at": "2022-09-04T14:47:57.636168Z",
"structure_string": "Ba6 Ga2 N6\n1.0\n4.077455 -7.062359 0.000000\n4.077455 7.062359 0.000000\n0.000000 0.000000 5.798153\nBa Ga N\n6 2 6\ndirect\n0.934174 0.638227 0.250000 Ba\n0.704054 0.065826 0.250000 Ba\n0.361773 0.295946 0.250000 Ba\n0.065826 0.361773 0.750000 Ba\n0.295946 0.934174 0.750000 Ba\n0.638227 0.704054 0.750000 Ba\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.890393 0.581482 0.750000 N\n0.691090 0.109607 0.750000 N\n0.418518 0.308910 0.750000 N\n0.109607 0.418518 0.250000 N\n0.308910 0.890393 0.250000 N\n0.581482 0.691090 0.250000 N\n",
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"volume": 333.93245769954757,
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"formula_full": "Ba6 Ga2 N6",
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{
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"created_at": "2022-09-04T14:47:58.688113Z",
"structure_string": "Si56 O112\n1.0\n4.249876 -12.539065 0.000000\n4.249876 12.539065 0.000000\n0.000000 0.000000 29.168315\nSi O\n56 112\ndirect\n0.590686 0.043487 0.607971 Si\n0.171239 0.458005 0.539185 Si\n0.490404 0.144495 0.941707 Si\n0.090686 0.543487 0.892029 Si\n0.081943 0.537793 0.199649 Si\n0.037793 0.581943 0.699649 Si\n0.456513 0.909314 0.892029 Si\n0.385985 0.245707 0.607707 Si\n0.084082 0.295898 0.300230 Si\n0.956513 0.409314 0.607971 Si\n0.254293 0.114015 0.892293 Si\n0.462207 0.918057 0.199649 Si\n0.328761 0.041995 0.039185 Si\n0.918057 0.462207 0.800351 Si\n0.245707 0.385985 0.392293 Si\n0.795898 0.584082 0.800230 Si\n0.885985 0.745707 0.892293 Si\n0.297597 0.346544 0.948570 Si\n0.855505 0.509596 0.941707 Si\n0.009596 0.355505 0.441707 Si\n0.541995 0.828761 0.539185 Si\n0.754293 0.614015 0.607707 Si\n0.543487 0.090686 0.107971 Si\n0.614015 0.754293 0.392293 Si\n0.537793 0.081943 0.800351 Si\n0.043487 0.590686 0.392029 Si\n0.584082 0.795898 0.199770 Si\n0.355505 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O\n0.580804 0.014323 0.081480 O\n0.824328 0.594161 0.917907 O\n0.413385 0.586615 0.396014 O\n0.826425 0.826425 0.500000 O\n0.082376 0.416144 0.310351 O\n0.336580 0.167995 0.050316 O\n0.667995 0.836580 0.550316 O\n0.003193 0.496807 0.250000 O\n0.003035 0.468458 0.661378 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7972785073941469,
"density_atomic": 0.05404139264428783,
"volume": 3108.728176303902,
"volume_molar": 11.14357063230964,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1404.84700201,
"energy_per_atom": -8.36218453577381,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.90300201,
"band_gap": 5.3897,
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"is_magnetic": false,
"total_magnetization": 7.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.930000Z",
"spacegroup": 64
},
{
"id": "mp-1198558",
"created_at": "2022-09-04T14:47:57.434924Z",
"structure_string": "Cd8 C8 O24\n1.0\n5.987672 0.000000 0.000000\n0.000000 7.475772 0.000000\n0.000000 7.079194 12.578945\nCd C O\n8 8 24\ndirect\n0.755990 0.563155 0.662502 Cd\n0.744010 0.563155 0.162502 Cd\n0.244010 0.436845 0.337498 Cd\n0.255990 0.436845 0.837498 Cd\n0.729728 0.068104 0.411502 Cd\n0.770272 0.068104 0.911502 Cd\n0.270272 0.931896 0.588498 Cd\n0.229728 0.931896 0.088498 Cd\n0.926552 0.255842 0.582176 C\n0.573448 0.255842 0.082176 C\n0.073448 0.744158 0.417824 C\n0.426552 0.744158 0.917824 C\n0.093964 0.212862 0.676875 C\n0.406036 0.212862 0.176875 C\n0.906036 0.787138 0.323125 C\n0.593964 0.787138 0.823125 C\n0.042825 0.297686 0.731673 O\n0.457175 0.297686 0.231673 O\n0.957175 0.702314 0.268327 O\n0.542825 0.702314 0.768327 O\n0.774803 0.384667 0.562348 O\n0.725197 0.384667 0.062348 O\n0.225197 0.615333 0.437652 O\n0.274803 0.615333 0.937652 O\n0.260550 0.101720 0.690229 O\n0.239450 0.101720 0.190229 O\n0.739450 0.898280 0.309771 O\n0.760550 0.898280 0.809771 O\n0.964950 0.157972 0.532375 O\n0.535050 0.157972 0.032375 O\n0.035050 0.842028 0.467625 O\n0.464950 0.842028 0.967625 O\n0.541692 0.802882 0.536518 O\n0.958308 0.802882 0.036518 O\n0.458308 0.197118 0.463482 O\n0.041692 0.197118 0.963482 O\n0.942192 0.313562 0.294674 O\n0.557808 0.313562 0.794674 O\n0.057808 0.686438 0.705326 O\n0.442192 0.686438 0.205326 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"C",
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],
"chemical_system": "C-Cd-O",
"density": 4.067880679212037,
"density_atomic": 0.07103979892566073,
"volume": 563.0646567828524,
"volume_molar": 8.477136550318566,
"formula_full": "Cd8 C8 O24",
"formula_reduced": "CdCO3",
"formula_anonymous": "ABC3",
"energy": -247.79067634,
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"updated_at": "2021-11-28T01:38:17.090000Z",
"spacegroup": 14
}
]
}