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{
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{
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{
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{
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{
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"structure_string": "Rb2 Ta2 Cu4 Se8\n1.0\n2.875113 -9.841249 0.000000\n2.875113 9.841249 0.000000\n0.000000 0.000000 7.863221\nRb Ta Cu Se\n2 2 4 8\ndirect\n0.485630 0.117946 0.750000 Rb\n0.117946 0.485630 0.250000 Rb\n0.438596 0.650651 0.750000 Ta\n0.650651 0.438596 0.250000 Ta\n0.558992 0.558992 0.500000 Cu\n0.558992 0.558992 0.000000 Cu\n0.148331 0.939835 0.250000 Cu\n0.939835 0.148331 0.750000 Cu\n0.090336 0.501018 0.750000 Se\n0.302247 0.296175 0.250000 Se\n0.895947 0.686439 0.997229 Se\n0.686439 0.895947 0.002771 Se\n0.895947 0.686439 0.502771 Se\n0.686439 0.895947 0.497229 Se\n0.296175 0.302247 0.750000 Se\n0.501018 0.090336 0.250000 Se\n",
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"elements": [
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"Se"
],
"chemical_system": "Cu-Rb-Se-Ta",
"density": 5.294227865294078,
"density_atomic": 0.03595707586590902,
"volume": 444.97500463238816,
"volume_molar": 16.748138203611834,
"formula_full": "Rb2 Ta2 Cu4 Se8",
"formula_reduced": "RbTa(CuSe2)2",
"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:34:42.092000Z",
"spacegroup": 40
},
{
"id": "mp-720815",
"created_at": "2022-09-04T14:39:41.949275Z",
"structure_string": "K8 Te4 H24 O24 F8\n1.0\n8.312732 0.000000 0.000000\n0.000000 10.035386 0.000000\n0.000000 0.000000 11.166024\nK Te H O F\n8 4 24 24 8\ndirect\n0.213098 0.761385 0.744117 K\n0.286902 0.261385 0.255883 K\n0.713098 0.238615 0.755883 K\n0.786902 0.738615 0.244117 K\n0.786902 0.238615 0.255883 K\n0.713098 0.738615 0.744117 K\n0.286902 0.761385 0.244117 K\n0.213098 0.261385 0.755883 K\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.040355 0.728523 0.435520 H\n0.459645 0.228523 0.564480 H\n0.540355 0.271477 0.064480 H\n0.959645 0.771477 0.935520 H\n0.959645 0.271477 0.564480 H\n0.540355 0.771477 0.435520 H\n0.459645 0.728523 0.935520 H\n0.040355 0.228523 0.064480 H\n0.762216 0.614371 0.003964 H\n0.737784 0.114371 0.996036 H\n0.262216 0.385629 0.496036 H\n0.237784 0.885629 0.503964 H\n0.237784 0.385629 0.996036 H\n0.262216 0.885629 0.003964 H\n0.737784 0.614371 0.503964 H\n0.762216 0.114371 0.496036 H\n0.348113 0.553963 0.491404 H\n0.151887 0.053963 0.508596 H\n0.848113 0.446037 0.008596 H\n0.651887 0.946037 0.991404 H\n0.651887 0.446037 0.508596 H\n0.848113 0.946037 0.491404 H\n0.151887 0.553963 0.991404 H\n0.348113 0.053963 0.008596 H\n0.979619 0.624187 0.622184 O\n0.520381 0.124187 0.377816 O\n0.479619 0.375813 0.877816 O\n0.020381 0.875813 0.122184 O\n0.020381 0.375813 0.377816 O\n0.479619 0.875813 0.622184 O\n0.520381 0.624187 0.122184 O\n0.979619 0.124187 0.877816 O\n0.242810 0.466338 0.542262 O\n0.257190 0.966338 0.457738 O\n0.742810 0.533662 0.957738 O\n0.757190 0.033662 0.042262 O\n0.757190 0.533662 0.457738 O\n0.742810 0.033662 0.542262 O\n0.257190 0.466338 0.042262 O\n0.242810 0.966338 0.957738 O\n0.063615 0.647460 0.387924 O\n0.436385 0.147460 0.612076 O\n0.563615 0.352540 0.112076 O\n0.936385 0.852540 0.887924 O\n0.936385 0.352540 0.612076 O\n0.563615 0.852540 0.387924 O\n0.436385 0.647460 0.887924 O\n0.063615 0.147460 0.112076 O\n0.574412 0.879298 0.948648 F\n0.925588 0.379298 0.051352 F\n0.074412 0.120702 0.551352 F\n0.425588 0.620702 0.448648 F\n0.425588 0.120702 0.051352 F\n0.074412 0.620702 0.948648 F\n0.925588 0.879298 0.448648 F\n0.574412 0.379298 0.551352 F\n",
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],
"chemical_system": "F-H-K-O-Te",
"density": 2.4660659491243817,
"density_atomic": 0.07300161948611868,
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"volume_molar": 8.249324881272141,
"formula_full": "K8 Te4 H24 O24 F8",
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"updated_at": "2021-11-28T01:34:28.396000Z",
"spacegroup": 61
},
{
"id": "mp-1262335",
"created_at": "2022-09-04T14:39:35.900753Z",
"structure_string": "Mg8 Si12\n1.0\n6.452821 0.979176 0.699011\n2.162472 4.410382 2.761431\n-2.228678 -0.750932 13.604232\nMg Si\n8 12\ndirect\n0.937088 0.167254 0.231448 Mg\n0.108391 0.192511 0.773796 Mg\n0.982577 0.030259 0.000459 Mg\n0.894055 0.603088 0.988365 Mg\n0.593484 0.796820 0.738132 Mg\n0.373006 0.322335 0.226489 Mg\n0.634852 0.537304 0.553893 Mg\n0.441480 0.232449 0.480850 Mg\n0.512733 0.519239 0.020598 Si\n0.352583 0.085692 0.978553 Si\n0.713236 0.906893 0.131575 Si\n0.375721 0.512432 0.855115 Si\n0.982772 0.826415 0.702057 Si\n0.987932 0.545825 0.325166 Si\n0.140468 0.045241 0.565086 Si\n0.878760 0.795389 0.444175 Si\n0.255043 0.509807 0.613907 Si\n0.755880 0.339961 0.389044 Si\n0.383223 0.852874 0.187522 Si\n0.696700 0.178026 0.793691 Si\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mg-Si",
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"volume": 371.45259279864246,
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"formula_full": "Mg8 Si12",
"formula_reduced": "Mg2Si3",
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"updated_at": "2021-11-28T01:34:40.447000Z",
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}
]
}