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{
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{
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"structure_string": "Al44 Mo10\n1.0\n0.000000 4.594467 36.956260\n2.472704 0.000000 36.956260\n2.472704 4.594467 0.000000\nAl Mo\n44 10\ndirect\n0.939233 0.769422 0.603464 Al\n0.400305 0.267289 0.049403 Al\n0.546975 0.935592 0.408722 Al\n0.723040 0.405405 0.441469 Al\n0.391706 0.552706 0.256229 Al\n0.697294 0.858294 0.450640 Al\n0.283003 0.049403 0.267289 Al\n0.993771 0.450640 0.858294 Al\n0.408000 0.997706 0.346569 Al\n0.799360 0.256229 0.552706 Al\n0.439561 0.022766 0.980896 Al\n0.120751 0.123671 0.792392 Al\n0.846620 0.836233 0.160131 Al\n0.646536 0.562119 0.310767 Al\n0.142509 0.430886 0.567910 Al\n0.556777 0.980896 0.022766 Al\n0.682090 0.391306 0.107491 Al\n0.844595 0.526960 0.819914 Al\n0.687881 0.603464 0.769422 Al\n0.480578 0.310767 0.562119 Al\n0.963186 0.792392 0.123671 Al\n0.108710 0.408722 0.935592 Al\n0.269104 0.693223 0.810439 Al\n0.841278 0.141290 0.703025 Al\n0.413767 0.403380 0.092984 Al\n0.157016 0.160131 0.836233 Al\n0.633797 0.514899 0.999928 Al\n0.227234 0.810439 0.693223 Al\n0.858694 0.567910 0.430886 Al\n0.982711 0.849695 0.966997 Al\n0.819114 0.107491 0.391306 Al\n0.314408 0.703025 0.141290 Al\n0.250072 0.398624 0.616203 Al\n0.126329 0.129249 0.286814 Al\n0.808531 0.819914 0.526960 Al\n0.851376 0.999928 0.514899 Al\n0.252294 0.842000 0.002275 Al\n0.903431 0.002275 0.842000 Al\n0.200597 0.966997 0.849695 Al\n0.247725 0.346569 0.997706 Al\n0.457608 0.286814 0.129249 Al\n0.089869 0.092984 0.403380 Al\n0.735101 0.616203 0.398624 Al\n0.430086 0.441469 0.405405 Al\n0.942264 0.839705 0.632085 Mo\n0.301762 0.088532 0.909622 Mo\n0.340378 0.549916 0.948238 Mo\n0.617915 0.664054 0.307736 Mo\n0.585946 0.632085 0.839705 Mo\n0.000433 0.499567 0.499567 Mo\n0.410295 0.307736 0.664054 Mo\n0.161468 0.948238 0.549916 Mo\n0.700084 0.909622 0.088532 Mo\n0.750433 0.249567 0.249567 Mo\n",
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{
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"structure_string": "K4 Nd8 Ge8 O34\n1.0\n18.461800 0.000000 0.000000\n0.000000 6.885112 0.000000\n0.000000 3.020882 6.429719\nK Nd Ge O\n4 8 8 34\ndirect\n0.250000 0.726752 0.002750 K\n0.750000 0.273248 0.997250 K\n0.250000 0.720778 0.554695 K\n0.750000 0.279222 0.445305 K\n0.037241 0.713044 0.729218 Nd\n0.537241 0.286956 0.270782 Nd\n0.462759 0.713044 0.729218 Nd\n0.962759 0.286956 0.270782 Nd\n0.876757 0.776037 0.334933 Nd\n0.376757 0.223963 0.665067 Nd\n0.623243 0.776037 0.334933 Nd\n0.123243 0.223963 0.665067 Nd\n0.440267 0.779722 0.235708 Ge\n0.940267 0.220278 0.764292 Ge\n0.059733 0.779722 0.235708 Ge\n0.559733 0.220278 0.764292 Ge\n0.156853 0.204609 0.132048 Ge\n0.656853 0.795391 0.867952 Ge\n0.343147 0.204609 0.132048 Ge\n0.843147 0.795391 0.867952 Ge\n0.017725 0.660104 0.088280 O\n0.517725 0.339896 0.911720 O\n0.093890 0.592703 0.473285 O\n0.593890 0.407297 0.526715 O\n0.504509 0.909593 0.330873 O\n0.004509 0.090407 0.669127 O\n0.250000 0.320541 0.545432 O\n0.750000 0.679459 0.454568 O\n0.103890 0.229873 0.321927 O\n0.603890 0.770127 0.678073 O\n0.144178 0.883345 0.697933 O\n0.644178 0.116655 0.302067 O\n0.750000 0.820207 0.247520 O\n0.250000 0.179793 0.752480 O\n0.995491 0.909593 0.330873 O\n0.495491 0.090407 0.669127 O\n0.482275 0.660104 0.088280 O\n0.982275 0.339896 0.911720 O\n0.852029 0.581898 0.111055 O\n0.352029 0.418102 0.888945 O\n0.647971 0.581898 0.111055 O\n0.147971 0.418102 0.888945 O\n0.355822 0.883345 0.697933 O\n0.855822 0.116655 0.302067 O\n0.406110 0.592703 0.473285 O\n0.906110 0.407297 0.526715 O\n0.396110 0.229873 0.321927 O\n0.896110 0.770127 0.678073 O\n0.371286 0.971151 0.083060 O\n0.871286 0.028849 0.916940 O\n0.250000 0.131267 0.216978 O\n0.750000 0.868733 0.783022 O\n0.128714 0.971151 0.083060 O\n0.628714 0.028849 0.916940 O\n",
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{
"id": "mp-534870",
"created_at": "2022-09-04T14:48:09.900533Z",
"structure_string": "Na8 Ga6 Si6 B2 H8 O24\n1.0\n9.040778 0.000000 0.000000\n0.000000 9.040778 0.000000\n0.000000 0.000000 9.040778\nNa Ga Si B H O\n8 6 6 2 8 24\ndirect\n0.827881 0.827881 0.172119 Na\n0.827881 0.172119 0.827881 Na\n0.172119 0.827881 0.827881 Na\n0.172119 0.172119 0.172119 Na\n0.327881 0.327881 0.672119 Na\n0.327881 0.672119 0.327881 Na\n0.672119 0.327881 0.327881 Na\n0.672119 0.672119 0.672119 Na\n0.750000 0.000000 0.500000 Ga\n0.000000 0.500000 0.750000 Ga\n0.250000 0.000000 0.500000 Ga\n0.500000 0.250000 0.000000 Ga\n0.500000 0.750000 0.000000 Ga\n0.000000 0.500000 0.250000 Ga\n0.750000 0.500000 0.000000 Si\n0.000000 0.750000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.578513 0.578513 0.421487 H\n0.578513 0.421487 0.578513 H\n0.078513 0.078513 0.921487 H\n0.078513 0.921487 0.078513 H\n0.421487 0.578513 0.578513 H\n0.421487 0.421487 0.421487 H\n0.921487 0.921487 0.921487 H\n0.921487 0.078513 0.078513 H\n0.573603 0.866018 0.151203 O\n0.573603 0.133982 0.848797 O\n0.848797 0.573603 0.133982 O\n0.848797 0.426397 0.866018 O\n0.866018 0.151203 0.573603 O\n0.866018 0.848797 0.426397 O\n0.073603 0.348797 0.633982 O\n0.073603 0.651203 0.366018 O\n0.133982 0.848797 0.573603 O\n0.133982 0.151203 0.426397 O\n0.151203 0.573603 0.866018 O\n0.151203 0.426397 0.133982 O\n0.348797 0.366018 0.926397 O\n0.348797 0.633982 0.073603 O\n0.366018 0.073603 0.651203 O\n0.366018 0.926397 0.348797 O\n0.426397 0.866018 0.848797 O\n0.426397 0.133982 0.151203 O\n0.633982 0.073603 0.348797 O\n0.633982 0.926397 0.651203 O\n0.651203 0.366018 0.073603 O\n0.651203 0.633982 0.926397 O\n0.926397 0.348797 0.366018 O\n0.926397 0.651203 0.633982 O\n",
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"formula_full": "Na8 Ga6 Si6 B2 H8 O24",
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{
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"formula_full": "Sr2 H32 O20",
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},
{
"id": "mp-1209666",
"created_at": "2022-09-04T14:48:08.732327Z",
"structure_string": "Rb4 La2 Ta12 Br30 O6\n1.0\n4.816766 -8.342883 0.000000\n4.816766 8.342883 0.000000\n0.000000 0.000000 18.260991\nRb La Ta Br O\n4 2 12 30 6\ndirect\n0.666667 0.333333 0.546133 Rb\n0.333333 0.666667 0.453867 Rb\n0.666667 0.333333 0.953867 Rb\n0.333333 0.666667 0.046133 Rb\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.172255 0.189115 0.686354 Ta\n0.827745 0.810885 0.313646 Ta\n0.810885 0.983141 0.686354 Ta\n0.172255 0.983141 0.813646 Ta\n0.189115 0.016859 0.313646 Ta\n0.827745 0.016859 0.186354 Ta\n0.016859 0.827745 0.686354 Ta\n0.810885 0.827745 0.813646 Ta\n0.983141 0.172255 0.313646 Ta\n0.189115 0.172255 0.186354 Ta\n0.016859 0.189115 0.813646 Ta\n0.983141 0.810885 0.186354 Ta\n0.426525 0.213263 0.750000 Br\n0.573475 0.786737 0.250000 Br\n0.786737 0.213263 0.750000 Br\n0.213263 0.786737 0.250000 Br\n0.786737 0.573475 0.750000 Br\n0.213263 0.426525 0.250000 Br\n0.981154 0.203304 0.586848 Br\n0.018846 0.796696 0.413152 Br\n0.796696 0.777850 0.586848 Br\n0.981154 0.777850 0.913152 Br\n0.203304 0.222150 0.413152 Br\n0.018846 0.222150 0.086848 Br\n0.222150 0.018846 0.586848 Br\n0.796696 0.018846 0.913152 Br\n0.777850 0.981154 0.413152 Br\n0.203304 0.981154 0.086848 Br\n0.222150 0.203304 0.913152 Br\n0.777850 0.796696 0.086848 Br\n0.395988 0.469116 0.615865 Br\n0.604012 0.530884 0.384135 Br\n0.530884 0.926872 0.615865 Br\n0.395988 0.926872 0.884135 Br\n0.469116 0.073128 0.384135 Br\n0.604012 0.073128 0.115865 Br\n0.073128 0.604012 0.615865 Br\n0.530884 0.604012 0.884135 Br\n0.926872 0.395988 0.384135 Br\n0.469116 0.395988 0.115865 Br\n0.073128 0.469116 0.884135 Br\n0.926872 0.530884 0.115865 Br\n0.639030 0.819515 0.750000 O\n0.360970 0.180485 0.250000 O\n0.180485 0.819515 0.750000 O\n0.819515 0.180485 0.250000 O\n0.180485 0.360970 0.750000 O\n0.819515 0.639030 0.250000 O\n",
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"elements": [
"K",
"La",
"Ta",
"Br",
"O"
],
"chemical_system": "Br-K-La-O-Ta",
"density": 5.871127063407028,
"density_atomic": 0.0374461437167847,
"volume": 1442.0710556584033,
"volume_molar": 16.082138672401296,
"formula_full": "K4 La2 Ta12 Br30 O6",
"formula_reduced": "K2LaTa6(Br5O)3",
"formula_anonymous": "AB2C3D6E15",
"energy": -335.52652559,
"energy_per_atom": -6.213454177592593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.38452559,
"band_gap": 1.1473,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1368314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.052000Z",
"spacegroup": 163
}
]
}