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{
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{
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{
"id": "mp-1200765",
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"structure_string": "Sc8 Nb12 Si16\n1.0\n6.723798 0.000000 0.000000\n0.000000 6.903681 0.000000\n0.000000 0.000000 13.195163\nSc Nb Si\n8 12 16\ndirect\n0.498732 0.674974 0.595106 Sc\n0.998732 0.825026 0.904894 Sc\n0.501268 0.325026 0.095106 Sc\n0.001268 0.174974 0.404894 Sc\n0.501268 0.325026 0.404894 Sc\n0.001268 0.174974 0.095106 Sc\n0.498732 0.674974 0.904894 Sc\n0.998732 0.825026 0.595106 Sc\n0.660487 0.175009 0.625156 Nb\n0.160487 0.324991 0.874844 Nb\n0.339513 0.824991 0.125156 Nb\n0.839513 0.675009 0.374844 Nb\n0.339513 0.824991 0.374844 Nb\n0.839513 0.675009 0.125156 Nb\n0.660487 0.175009 0.874844 Nb\n0.160487 0.324991 0.625156 Nb\n0.835428 0.494187 0.750000 Nb\n0.335428 0.005813 0.750000 Nb\n0.164572 0.505813 0.250000 Nb\n0.664572 0.994187 0.250000 Nb\n0.670195 0.966778 0.461134 Si\n0.170195 0.533222 0.038866 Si\n0.329805 0.033222 0.961134 Si\n0.829805 0.466778 0.538866 Si\n0.329805 0.033222 0.538866 Si\n0.829805 0.466778 0.961134 Si\n0.670195 0.966778 0.038866 Si\n0.170195 0.533222 0.461134 Si\n0.456857 0.386602 0.750000 Si\n0.956857 0.113398 0.750000 Si\n0.543143 0.613398 0.250000 Si\n0.043143 0.886602 0.250000 Si\n0.702380 0.861551 0.750000 Si\n0.202380 0.638449 0.750000 Si\n0.297620 0.138449 0.250000 Si\n0.797620 0.361551 0.250000 Si\n",
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{
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"created_at": "2022-09-04T14:45:42.432230Z",
"structure_string": "K4 In4 Br16\n1.0\n8.056698 0.000000 0.000000\n0.000000 10.828146 0.000000\n0.000000 0.000000 10.880457\nK In Br\n4 4 16\ndirect\n0.178353 0.750000 0.250000 K\n0.321647 0.750000 0.750000 K\n0.821647 0.250000 0.750000 K\n0.678353 0.250000 0.250000 K\n0.750000 0.679664 0.500000 In\n0.750000 0.820336 0.000000 In\n0.250000 0.320336 0.500000 In\n0.250000 0.179664 0.000000 In\n0.344099 0.051211 0.183799 Br\n0.344099 0.448789 0.316201 Br\n0.155901 0.448789 0.683799 Br\n0.155901 0.051211 0.816201 Br\n0.655901 0.948789 0.816201 Br\n0.655901 0.551211 0.683799 Br\n0.844099 0.551211 0.316201 Br\n0.844099 0.948789 0.183799 Br\n0.997281 0.316407 0.041601 Br\n0.997281 0.183593 0.458399 Br\n0.502719 0.183593 0.541601 Br\n0.502719 0.316407 0.958399 Br\n0.002719 0.683593 0.958399 Br\n0.002719 0.816407 0.541601 Br\n0.497281 0.816407 0.458399 Br\n0.497281 0.683593 0.041601 Br\n",
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{
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"structure_string": "Sr1 O1\n1.0\n3.141704 0.000000 0.000000\n0.000000 3.141704 0.000000\n0.000000 0.000000 3.141704\nSr O\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Rb2 Li1 Nd1 I6\n1.0\n0.000000 6.087212 6.087212\n6.087212 0.000000 6.087212\n6.087212 6.087212 0.000000\nRb Li Nd I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.745062 0.254938 0.254938 I\n0.254938 0.254938 0.745062 I\n0.254938 0.745062 0.745062 I\n0.254938 0.745062 0.254938 I\n0.745062 0.254938 0.745062 I\n0.745062 0.745062 0.254938 I\n",
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{
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"created_at": "2022-09-04T14:45:51.812432Z",
"structure_string": "Ca1 As2 O6\n1.0\n2.459498 -4.259975 0.000000\n2.459498 4.259975 0.000000\n0.000000 0.000000 5.154706\nCa As O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 As\n0.666667 0.333333 0.500000 As\n0.377225 0.377225 0.703835 O\n0.622775 0.000000 0.703835 O\n0.000000 0.622775 0.703835 O\n0.377225 0.000000 0.296165 O\n0.000000 0.377225 0.296165 O\n0.622775 0.622775 0.296165 O\n",
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{
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"structure_string": "Rb6 Mg6 F18\n1.0\n2.964706 -5.135022 0.000000\n2.964706 5.135022 0.000000\n0.000000 0.000000 14.438235\nRb Mg F\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.098201 Rb\n0.666667 0.333333 0.598201 Rb\n0.666667 0.333333 0.901799 Rb\n0.333333 0.666667 0.401799 Rb\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.847622 Mg\n0.666667 0.333333 0.347622 Mg\n0.666667 0.333333 0.152378 Mg\n0.333333 0.666667 0.652378 Mg\n0.520939 0.041879 0.250000 F\n0.479061 0.520939 0.750000 F\n0.041879 0.520939 0.750000 F\n0.958121 0.479061 0.250000 F\n0.520939 0.479061 0.250000 F\n0.479061 0.958121 0.750000 F\n0.834023 0.668046 0.079864 F\n0.165977 0.834023 0.579864 F\n0.668046 0.834023 0.579864 F\n0.331954 0.165977 0.079864 F\n0.834023 0.165977 0.079864 F\n0.165977 0.331954 0.920136 F\n0.165977 0.834023 0.920136 F\n0.165977 0.331954 0.579864 F\n0.668046 0.834023 0.920136 F\n0.331954 0.165977 0.420136 F\n0.834023 0.668046 0.420136 F\n0.834023 0.165977 0.420136 F\n",
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{
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"structure_string": "Ga3 Si1\n1.0\n4.132619 0.000000 0.000000\n0.000000 4.132619 0.000000\n0.000000 0.000000 4.132619\nGa Si\n3 1\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Si\n",
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{
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"structure_string": "Si6 O12\n1.0\n4.127393 0.000000 0.000000\n0.000000 5.075276 0.000000\n0.000000 1.414967 6.811266\nSi O\n6 12\ndirect\n0.997049 0.199617 0.334581 Si\n0.000000 0.000000 0.000000 Si\n0.502951 0.699617 0.334581 Si\n0.500000 0.500000 0.000000 Si\n0.497049 0.300383 0.665419 Si\n0.002951 0.800383 0.665419 Si\n0.786611 0.765794 0.889267 O\n0.771771 0.959745 0.222230 O\n0.767912 0.101412 0.554050 O\n0.732088 0.601412 0.554050 O\n0.728229 0.459745 0.222230 O\n0.713389 0.265794 0.889267 O\n0.286611 0.734206 0.110733 O\n0.271771 0.540255 0.777770 O\n0.267912 0.398588 0.445950 O\n0.232088 0.898588 0.445950 O\n0.228229 0.040255 0.777770 O\n0.213389 0.234206 0.110733 O\n",
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"formula_full": "Si6 O12",
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{
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"structure_string": "Cs1 Sc1 S2 O8\n1.0\n2.623387 -4.543840 0.000000\n2.623387 4.543840 0.000000\n0.000000 0.000000 8.871640\nCs Sc S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.202459 S\n0.666667 0.333333 0.797541 S\n0.137682 0.362353 0.144190 O\n0.637647 0.775328 0.144190 O\n0.362353 0.137682 0.855810 O\n0.224672 0.862318 0.144190 O\n0.775328 0.637647 0.855810 O\n0.862318 0.224672 0.855810 O\n0.333333 0.666667 0.366838 O\n0.666667 0.333333 0.633162 O\n",
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{
"id": "mp-546898",
"created_at": "2022-09-04T14:45:52.928289Z",
"structure_string": "Sr2 Cu1 Br2 O2\n1.0\n-1.997002 1.997002 9.466084\n1.997002 -1.997002 9.466084\n1.997002 1.997002 -9.466084\nSr Cu Br O\n2 1 2 2\ndirect\n0.589913 0.589913 0.000000 Sr\n0.410087 0.410087 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.832108 0.832108 0.000000 Br\n0.167892 0.167892 0.000000 Br\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.21802345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048319,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.601000Z",
"spacegroup": 139
}
]
}