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{
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{
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{
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"structure_string": "Cs1 Mg30 Sb1 O32\n1.0\n8.727786 0.000000 0.000000\n0.000000 8.727786 0.000000\n0.000000 0.000000 8.720234\nCs Mg Sb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247506 0.247506 0.000000 Mg\n0.752494 0.247506 0.000000 Mg\n0.247506 0.752494 0.000000 Mg\n0.752494 0.752494 0.000000 Mg\n0.248911 0.248911 0.500000 Mg\n0.751089 0.248911 0.500000 Mg\n0.248911 0.751089 0.500000 Mg\n0.751089 0.751089 0.500000 Mg\n0.253483 0.000000 0.255127 Mg\n0.746517 0.000000 0.255127 Mg\n0.243068 0.500000 0.256228 Mg\n0.756932 0.500000 0.256228 Mg\n0.253483 0.000000 0.744873 Mg\n0.746517 0.000000 0.744873 Mg\n0.243068 0.500000 0.743772 Mg\n0.756932 0.500000 0.743772 Mg\n0.000000 0.253483 0.255127 Mg\n0.500000 0.243068 0.256228 Mg\n0.000000 0.746517 0.255127 Mg\n0.500000 0.756932 0.256228 Mg\n0.000000 0.253483 0.744873 Mg\n0.500000 0.243068 0.743772 Mg\n0.000000 0.746517 0.744873 Mg\n0.500000 0.756932 0.743772 Mg\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.285134 O\n0.500000 0.000000 0.258697 O\n0.000000 0.500000 0.258697 O\n0.500000 0.500000 0.262663 O\n0.000000 0.000000 0.714866 O\n0.500000 0.000000 0.741303 O\n0.000000 0.500000 0.741303 O\n0.500000 0.500000 0.737337 O\n0.250560 0.250560 0.248649 O\n0.749440 0.250560 0.248649 O\n0.250560 0.749440 0.248649 O\n0.749440 0.749440 0.248649 O\n0.250560 0.250560 0.751351 O\n0.749440 0.250560 0.751351 O\n0.250560 0.749440 0.751351 O\n0.749440 0.749440 0.751351 O\n0.284431 0.000000 0.000000 O\n0.715569 0.000000 0.000000 O\n0.243423 0.500000 0.000000 O\n0.756577 0.500000 0.000000 O\n0.257449 0.000000 0.500000 O\n0.742551 0.000000 0.500000 O\n0.250653 0.500000 0.500000 O\n0.749347 0.500000 0.500000 O\n0.000000 0.284431 0.000000 O\n0.500000 0.243423 0.000000 O\n0.000000 0.715569 0.000000 O\n0.500000 0.756577 0.000000 O\n0.000000 0.257449 0.500000 O\n0.500000 0.250653 0.500000 O\n0.000000 0.742551 0.500000 O\n0.500000 0.749347 0.500000 O\n",
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{
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{
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"structure_string": "Ga1 Cu1 Sn1 Se4\n1.0\n-2.839577 2.839577 5.654585\n2.839577 -2.839577 5.654585\n2.839577 2.839577 -5.654585\nGa Cu Sn Se\n1 1 1 4\ndirect\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.640616 0.644896 0.538360 Se\n0.106536 0.102256 0.461640 Se\n0.897744 0.359384 0.004280 Se\n0.355104 0.893464 0.995720 Se\n",
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{
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{
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{
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{
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],
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"volume": 382.6905211064153,
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"formula_full": "Nd2 Nb6 O18",
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"updated_at": "2021-11-28T01:36:50.959000Z",
"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:45:03.610281Z",
"structure_string": "Ta12 Ga3 Te8 Se16\n1.0\n-7.627842 0.000000 0.000000\n3.806947 6.710494 0.000000\n-0.003031 -0.233149 -18.786853\nTa Ga Te Se\n12 3 8 16\ndirect\n0.208574 0.798241 0.197014 Ta\n0.544123 0.471172 0.866979 Ta\n0.873803 0.131213 0.532073 Ta\n0.593274 0.805717 0.198288 Ta\n0.926264 0.472040 0.866391 Ta\n0.259074 0.138670 0.532533 Ta\n0.340423 0.681462 0.065939 Ta\n0.669037 0.345371 0.737090 Ta\n0.001494 0.011864 0.401487 Ta\n0.191104 0.396939 0.202513 Ta\n0.528046 0.059036 0.872212 Ta\n0.856521 0.729240 0.537193 Ta\n0.681062 0.327819 0.330087 Ga\n0.990397 0.983550 0.993596 Ga\n0.348532 0.661528 0.664003 Ga\n0.971839 0.482913 0.622188 Te\n0.304763 0.149187 0.287198 Te\n0.333803 0.663846 0.803295 Te\n0.666234 0.330257 0.469331 Te\n0.997666 0.995722 0.133844 Te\n0.180115 0.360745 0.954125 Te\n0.515605 0.031173 0.621806 Te\n0.849666 0.696959 0.286812 Te\n0.497930 0.490734 0.124050 Se\n0.831831 0.156192 0.792415 Se\n0.162686 0.823304 0.458327 Se\n0.986422 0.489279 0.120195 Se\n0.318604 0.154931 0.793291 Se\n0.648079 0.820268 0.455932 Se\n0.332608 0.664459 0.299002 Se\n0.666170 0.331262 0.967178 Se\n0.999483 0.997624 0.633439 Se\n0.515508 0.030825 0.120659 Se\n0.847777 0.698737 0.789322 Se\n0.179709 0.362804 0.455074 Se\n0.180724 0.813839 0.953644 Se\n0.517826 0.480063 0.621129 Se\n0.851493 0.147531 0.286588 Se\n0.631732 0.813486 0.953756 Se\n",
"nsites": 39,
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"elements": [
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],
"chemical_system": "Ga-Se-Ta-Te",
"density": 8.054951483741029,
"density_atomic": 0.04055593224033477,
"volume": 961.6349038381289,
"volume_molar": 14.848976283698144,
"formula_full": "Ta12 Ga3 Te8 Se16",
"formula_reduced": "Ta12Ga3(TeSe2)8",
"formula_anonymous": "A3B8C12D16",
"energy": -268.21414801,
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"energy_uncorrected": -257.28614801,
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"updated_at": "2021-11-28T01:36:45.552000Z",
"spacegroup": 1
},
{
"id": "mp-1219616",
"created_at": "2022-09-04T14:45:03.623464Z",
"structure_string": "Rb4 Tl1 Sb1 Cl12\n1.0\n7.499541 0.000000 0.000000\n0.000000 7.499541 0.000000\n0.000000 0.000000 10.386217\nRb Tl Sb Cl\n4 1 1 12\ndirect\n0.500000 0.000000 0.786437 Rb\n0.000000 0.500000 0.213563 Rb\n0.500000 0.000000 0.213563 Rb\n0.000000 0.500000 0.786437 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.748786 Cl\n0.500000 0.500000 0.266358 Cl\n0.727967 0.727967 0.500000 Cl\n0.249330 0.249330 0.000000 Cl\n0.727967 0.272033 0.500000 Cl\n0.249330 0.750670 0.000000 Cl\n0.000000 0.000000 0.251214 Cl\n0.500000 0.500000 0.733642 Cl\n0.272033 0.272033 0.500000 Cl\n0.750670 0.750670 0.000000 Cl\n0.272033 0.727967 0.500000 Cl\n0.750670 0.249330 0.000000 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Sb",
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],
"chemical_system": "Cl-Rb-Sb-Tl",
"density": 3.1082895286938577,
"density_atomic": 0.03081383448814095,
"volume": 584.1531993341335,
"volume_molar": 19.543626621080502,
"formula_full": "Rb4 Tl1 Sb1 Cl12",
"formula_reduced": "Rb4TlSbCl12",
"formula_anonymous": "ABC4D12",
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"updated_at": "2021-11-28T01:36:52.975000Z",
"spacegroup": 123
}
]
}