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{
"id": "mp-725456",
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"structure_string": "Li2 Sn1 O2 F6\n1.0\n3.423732 4.566572 0.000000\n-3.423732 4.566572 0.000000\n0.000000 0.215372 4.688869\nLi Sn O F\n2 1 2 6\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sn\n0.348713 0.348713 0.296109 O\n0.651287 0.651287 0.703891 O\n0.305701 0.889120 0.220232 F\n0.889120 0.305701 0.220232 F\n0.694299 0.110880 0.779768 F\n0.110880 0.694299 0.779768 F\n0.825419 0.825419 0.284829 F\n0.174581 0.174581 0.715171 F\n",
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{
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{
"id": "mp-1196951",
"created_at": "2022-09-04T14:42:57.918405Z",
"structure_string": "Ce4 Te14 Br4 O34\n1.0\n5.506945 0.000000 0.000000\n0.000000 9.935752 0.000000\n0.000000 7.466754 19.219246\nCe Te Br O\n4 14 4 34\ndirect\n0.864640 0.495461 0.908460 Ce\n0.135360 0.504539 0.091540 Ce\n0.864640 0.504539 0.591540 Ce\n0.135360 0.495461 0.408460 Ce\n0.396457 0.214588 0.910555 Te\n0.603543 0.785412 0.089445 Te\n0.396457 0.785412 0.589445 Te\n0.603543 0.214588 0.410555 Te\n0.559796 0.500000 0.750000 Te\n0.440204 0.500000 0.250000 Te\n0.674180 0.236801 0.079672 Te\n0.325820 0.763199 0.920328 Te\n0.674180 0.763199 0.420328 Te\n0.325820 0.236801 0.579672 Te\n0.017904 0.826017 0.743843 Te\n0.982096 0.173983 0.256157 Te\n0.017904 0.173983 0.756157 Te\n0.982096 0.826017 0.243843 Te\n0.833044 0.969854 0.921011 Br\n0.166956 0.030146 0.078989 Br\n0.833044 0.030146 0.578989 Br\n0.166956 0.969854 0.421011 Br\n0.635612 0.343054 0.849810 O\n0.364388 0.656946 0.150190 O\n0.635612 0.656946 0.650190 O\n0.364388 0.343054 0.349810 O\n0.428770 0.362320 0.088879 O\n0.571230 0.637680 0.911121 O\n0.428770 0.637680 0.411121 O\n0.571230 0.362320 0.588879 O\n0.121428 0.712427 0.837086 O\n0.878572 0.287573 0.162914 O\n0.121428 0.287573 0.662914 O\n0.878572 0.712427 0.337086 O\n0.595894 0.276856 0.977374 O\n0.404106 0.723144 0.022626 O\n0.595894 0.723144 0.522626 O\n0.404106 0.276856 0.477374 O\n0.162156 0.360011 0.900499 O\n0.837844 0.639989 0.099501 O\n0.162156 0.639989 0.599501 O\n0.837844 0.360011 0.400499 O\n0.900880 0.386012 0.032371 O\n0.099120 0.613988 0.967629 O\n0.900880 0.613988 0.467629 O\n0.099120 0.386012 0.532371 O\n0.789226 0.598780 0.785975 O\n0.210774 0.401220 0.214025 O\n0.789226 0.401220 0.714025 O\n0.210774 0.598780 0.285975 O\n0.189173 0.000000 0.750000 O\n0.810827 0.000000 0.250000 O\n0.277403 0.775469 0.697932 O\n0.722597 0.224531 0.302068 O\n0.277403 0.224531 0.802068 O\n0.722597 0.775469 0.197932 O\n",
"nsites": 56,
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"elements": [
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],
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"formula_full": "Ce4 Te14 Br4 O34",
"formula_reduced": "Ce2Te7Br2O17",
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"energy": -352.80646461000003,
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"spacegroup": 13
},
{
"id": "mp-556507",
"created_at": "2022-09-04T14:42:58.254302Z",
"structure_string": "Sr8 Fe4 Br4 O12\n1.0\n-3.975120 3.973467 -0.001277\n-3.975039 -3.973386 0.000244\n-3.973065 -0.002914 15.603861\nSr Fe Br O\n8 4 4 12\ndirect\n0.158605 0.408946 0.681963 Sr\n0.658612 0.908911 0.681963 Sr\n0.341392 0.091052 0.318036 Sr\n0.841388 0.591084 0.318035 Sr\n0.455672 0.205792 0.088544 Sr\n0.955671 0.705820 0.088538 Sr\n0.044329 0.294213 0.911456 Sr\n0.544335 0.794182 0.911460 Sr\n0.095984 0.846071 0.807876 Fe\n0.404024 0.653940 0.192127 Fe\n0.595923 0.345933 0.807926 Fe\n0.904066 0.154060 0.192090 Fe\n0.296022 0.545436 0.409121 Br\n0.796025 0.045436 0.409125 Br\n0.203975 0.954560 0.590872 Br\n0.703973 0.454562 0.590873 Br\n0.465428 0.715477 0.069137 O\n0.965425 0.215486 0.069142 O\n0.034575 0.784527 0.930862 O\n0.534574 0.284513 0.930860 O\n0.856547 0.606616 0.786531 O\n0.356578 0.106650 0.786531 O\n0.356567 0.606626 0.786499 O\n0.856538 0.106655 0.786499 O\n0.143434 0.893375 0.213499 O\n0.643464 0.393345 0.213500 O\n0.643453 0.893383 0.213468 O\n0.143422 0.393350 0.213467 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Br-Fe-O-Sr",
"density": 4.837273342753482,
"density_atomic": 0.056802912979367806,
"volume": 492.9324665122417,
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"formula_full": "Sr8 Fe4 Br4 O12",
"formula_reduced": "Sr2FeBrO3",
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"energy": -185.17589049,
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"updated_at": "2021-11-28T01:35:59.084000Z",
"spacegroup": 129
},
{
"id": "mp-1079969",
"created_at": "2022-09-04T14:42:58.465268Z",
"structure_string": "Mn3 As3 Ru3\n1.0\n3.072292 -5.321365 0.000000\n3.072292 5.321365 0.000000\n0.000000 0.000000 3.833943\nMn As Ru\n3 3 3\ndirect\n0.000000 0.750181 0.000000 Mn\n0.249819 0.249819 0.000000 Mn\n0.750181 0.000000 0.000000 Mn\n0.333333 0.666667 0.000000 As\n0.666667 0.333333 0.000000 As\n0.000000 0.000000 0.500000 As\n0.000000 0.400147 0.500000 Ru\n0.599853 0.599853 0.500000 Ru\n0.400147 0.000000 0.500000 Ru\n",
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"formula_full": "Mn3 As3 Ru3",
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"updated_at": "2021-11-28T01:36:01.952000Z",
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},
{
"id": "mp-555506",
"created_at": "2022-09-04T14:42:58.280275Z",
"structure_string": "Zr1 Cr1 F6\n1.0\n0.000000 4.158821 4.158821\n4.158821 0.000000 4.158821\n4.158821 4.158821 0.000000\nZr Cr F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cr\n0.745651 0.254349 0.745651 F\n0.254349 0.254349 0.745651 F\n0.254349 0.745651 0.254349 F\n0.254349 0.745651 0.745651 F\n0.745651 0.254349 0.254349 F\n0.745651 0.745651 0.254349 F\n",
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"elements": [
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"volume": 143.86020687774558,
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{
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"created_at": "2022-09-04T14:42:57.941044Z",
"structure_string": "Ca2 Al4 Si6 O20\n1.0\n8.284379 3.292949 0.000000\n-8.284379 3.292949 0.000000\n0.000000 2.612375 8.798923\nCa Al Si O\n2 4 6 20\ndirect\n0.084109 0.317389 0.349630 Ca\n0.317389 0.084109 0.849630 Ca\n0.783550 0.586849 0.705617 Al\n0.586849 0.783550 0.205617 Al\n0.987245 0.680837 0.282565 Al\n0.680837 0.987245 0.782565 Al\n0.244838 0.017906 0.502932 Si\n0.017906 0.244838 0.002932 Si\n0.504890 0.532548 0.948374 Si\n0.532548 0.504890 0.448374 Si\n0.270053 0.736468 0.038749 Si\n0.736468 0.270053 0.538749 Si\n0.060853 0.866254 0.672640 O\n0.866254 0.060853 0.172640 O\n0.167663 0.889502 0.373415 O\n0.889502 0.167663 0.873415 O\n0.235669 0.290711 0.954718 O\n0.290711 0.235669 0.454718 O\n0.109460 0.473040 0.036931 O\n0.473040 0.109460 0.536931 O\n0.913656 0.436084 0.369869 O\n0.436084 0.913656 0.869869 O\n0.579092 0.510494 0.614161 O\n0.510494 0.579092 0.114161 O\n0.396984 0.783293 0.170182 O\n0.783293 0.396984 0.670182 O\n0.609358 0.744298 0.817654 O\n0.744298 0.609358 0.317654 O\n0.623823 0.460384 0.898385 O\n0.460384 0.623823 0.398385 O\n0.117249 0.774051 0.083378 O\n0.774051 0.117249 0.583378 O\n",
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"formula_full": "Ca2 Al4 Si6 O20",
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{
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{
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"created_at": "2022-09-04T14:42:57.966760Z",
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}