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{
"id": "mp-1017475",
"created_at": "2022-09-04T14:46:28.963295Z",
"structure_string": "La2 Mg12 Bi2\n1.0\n5.084686 0.000000 0.000000\n0.000000 6.621551 0.000000\n0.000000 0.000000 12.621075\nLa Mg Bi\n2 12 2\ndirect\n0.000000 0.500000 0.314836 La\n0.000000 0.000000 0.814836 La\n0.000000 0.228663 0.069329 Mg\n0.000000 0.771337 0.069329 Mg\n0.000000 0.000000 0.348182 Mg\n0.500000 0.754274 0.430497 Mg\n0.500000 0.245726 0.430497 Mg\n0.500000 0.000000 0.195504 Mg\n0.000000 0.728663 0.569329 Mg\n0.000000 0.271337 0.569329 Mg\n0.000000 0.500000 0.848182 Mg\n0.500000 0.254274 0.930497 Mg\n0.500000 0.745726 0.930497 Mg\n0.500000 0.500000 0.695504 Mg\n0.500000 0.500000 0.141826 Bi\n0.500000 0.000000 0.641826 Bi\n",
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{
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{
"id": "mp-1227142",
"created_at": "2022-09-04T14:46:33.171677Z",
"structure_string": "Ca2 Nd2 Fe2 O8\n1.0\n2.730507 -6.000127 0.000000\n2.730507 6.000127 0.000000\n0.000000 0.000000 5.669096\nCa Nd Fe O\n2 2 2 8\ndirect\n0.603667 0.396333 0.519605 Ca\n0.396333 0.603667 0.019605 Ca\n0.889467 0.110533 0.480992 Nd\n0.110533 0.889467 0.980992 Nd\n0.252872 0.747128 0.496970 Fe\n0.747128 0.252872 0.996970 Fe\n0.420236 0.579764 0.430936 O\n0.075027 0.924973 0.570280 O\n0.579764 0.420236 0.930936 O\n0.924973 0.075027 0.070280 O\n0.520214 0.976987 0.750609 O\n0.479786 0.023013 0.250609 O\n0.976987 0.520214 0.250609 O\n0.023013 0.479786 0.750609 O\n",
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"elements": [
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"density": 5.437976931404904,
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"formula_full": "Ca2 Nd2 Fe2 O8",
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{
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"structure_string": "Ca2 Au4\n1.0\n-2.343963 3.568741 4.152530\n2.343963 -3.568741 4.152530\n2.343963 3.568741 -4.152530\nCa Au\n2 4\ndirect\n0.710637 0.460637 0.250000 Ca\n0.289363 0.539363 0.750000 Ca\n0.299613 0.838105 0.461508 Au\n0.700387 0.161895 0.538492 Au\n0.876597 0.838105 0.038492 Au\n0.123403 0.161895 0.961508 Au\n",
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{
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"created_at": "2022-09-04T14:46:28.959218Z",
"structure_string": "Sr10 Mn4 N12\n1.0\n6.115964 -0.079455 -0.077301\n-3.519430 5.617445 0.000000\n-2.199020 -1.377726 13.165760\nSr Mn N\n10 4 12\ndirect\n0.132133 0.802889 0.996479 Sr\n0.867867 0.670757 0.503521 Sr\n0.867867 0.197111 0.003521 Sr\n0.132133 0.329243 0.496479 Sr\n0.316648 0.066514 0.719811 Sr\n0.683352 0.749866 0.780189 Sr\n0.683352 0.933486 0.280189 Sr\n0.316648 0.250134 0.219811 Sr\n0.000000 0.383188 0.750000 Sr\n0.000000 0.616812 0.250000 Sr\n0.548006 0.906302 0.569468 Mn\n0.451994 0.358296 0.930532 Mn\n0.451994 0.093698 0.430532 Mn\n0.548006 0.641704 0.069468 Mn\n0.876836 0.987080 0.625266 N\n0.123164 0.110244 0.874734 N\n0.123164 0.012920 0.374734 N\n0.876836 0.889756 0.125266 N\n0.302266 0.696725 0.639716 N\n0.697734 0.394458 0.860284 N\n0.697734 0.303275 0.360284 N\n0.302266 0.605542 0.139716 N\n0.559951 0.206944 0.567640 N\n0.440049 0.646992 0.932360 N\n0.440049 0.793056 0.432360 N\n0.559951 0.353008 0.067640 N\n",
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"spacegroup": 15
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{
"id": "mp-1185529",
"created_at": "2022-09-04T14:46:32.930891Z",
"structure_string": "Lu1 Re1 O3\n1.0\n3.956277 0.000000 0.000000\n0.000000 3.956277 0.000000\n0.000000 0.000000 3.956277\nLu Re O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Re\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1021728",
"created_at": "2022-09-04T14:46:32.397399Z",
"structure_string": "Mg12 Ga2 Ni2\n1.0\n4.805527 0.000000 0.000000\n0.000000 6.210643 0.000000\n0.000000 0.000000 10.381671\nMg Ga Ni\n12 2 2\ndirect\n0.500000 0.250857 0.084600 Mg\n0.500000 0.749143 0.084600 Mg\n0.000000 0.241373 0.911715 Mg\n0.000000 0.758627 0.911715 Mg\n0.000000 0.500000 0.173714 Mg\n0.000000 0.500000 0.668567 Mg\n0.500000 0.750857 0.584600 Mg\n0.500000 0.249143 0.584600 Mg\n0.000000 0.741373 0.411715 Mg\n0.000000 0.258627 0.411715 Mg\n0.000000 0.000000 0.673714 Mg\n0.000000 0.000000 0.168567 Mg\n0.500000 0.500000 0.832110 Ga\n0.500000 0.000000 0.332110 Ga\n0.500000 0.500000 0.332985 Ni\n0.500000 0.000000 0.832985 Ni\n",
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{
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"structure_string": "Rb2 As1 Au1 I6\n1.0\n0.000000 5.865402 5.865402\n5.865402 0.000000 5.865402\n5.865402 5.865402 0.000000\nRb As Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Au\n0.752205 0.247795 0.247795 I\n0.247795 0.247795 0.752205 I\n0.247795 0.752205 0.752205 I\n0.247795 0.752205 0.247795 I\n0.752205 0.247795 0.752205 I\n0.752205 0.752205 0.247795 I\n",
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{
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"structure_string": "Y2 I6 O22\n1.0\n7.240746 0.000000 0.000000\n2.513219 7.115397 0.000000\n0.600066 1.371862 9.468875\nY I O\n2 6 22\ndirect\n0.738880 0.659952 0.167336 Y\n0.261120 0.340048 0.832664 Y\n0.675728 0.254900 0.482999 I\n0.324272 0.745100 0.517001 I\n0.736710 0.400420 0.853776 I\n0.263290 0.599580 0.146224 I\n0.118493 0.143914 0.200779 I\n0.881507 0.856086 0.799221 I\n0.597747 0.488406 0.356604 O\n0.402253 0.511594 0.643396 O\n0.839054 0.107719 0.361264 O\n0.160946 0.892281 0.638736 O\n0.841205 0.307622 0.591886 O\n0.158795 0.692378 0.408114 O\n0.606706 0.227641 0.859139 O\n0.393294 0.772359 0.140861 O\n0.988235 0.231243 0.872869 O\n0.011765 0.768757 0.127131 O\n0.712761 0.427450 0.042832 O\n0.287239 0.572550 0.957168 O\n0.290482 0.050084 0.347131 O\n0.709518 0.949916 0.652869 O\n0.021786 0.396531 0.228884 O\n0.978214 0.603469 0.771116 O\n0.294752 0.189113 0.064019 O\n0.705248 0.810887 0.935981 O\n0.734881 0.707428 0.404703 O\n0.265119 0.292572 0.595297 O\n0.634629 0.997556 0.200773 O\n0.365371 0.002444 0.799227 O\n",
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{
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"structure_string": "Mg2 Nb1 Fe1\n1.0\n0.000000 3.189650 3.189650\n3.189650 0.000000 3.189650\n3.189650 3.189650 0.000000\nMg Nb Fe\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n",
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{
"id": "mp-1094564",
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"structure_string": "Mg5 Sb1\n1.0\n5.460019 -2.775821 0.000000\n5.460019 2.775821 0.000000\n4.048819 0.000000 4.596091\nMg Sb\n5 1\ndirect\n0.000000 0.666708 0.333292 Mg\n0.833128 0.833128 0.833128 Mg\n0.666708 0.333292 0.000000 Mg\n0.333292 0.000000 0.666708 Mg\n0.166872 0.166872 0.166872 Mg\n0.500000 0.500000 0.500000 Sb\n",
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{
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"created_at": "2022-09-04T14:46:42.112302Z",
"structure_string": "Cs2 Mn2 Br6\n1.0\n3.929389 -6.805902 0.000000\n3.929389 6.805902 0.000000\n0.000000 0.000000 6.596405\nCs Mn Br\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.157286 0.842714 0.250000 Br\n0.842714 0.685427 0.750000 Br\n0.157286 0.314573 0.250000 Br\n0.842714 0.157286 0.750000 Br\n0.314573 0.157286 0.750000 Br\n0.685427 0.842714 0.250000 Br\n",
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"nelements": 3,
"elements": [
"Cs",
"Mn",
"Br"
],
"chemical_system": "Br-Cs-Mn",
"density": 4.024607788194977,
"density_atomic": 0.02834340195414071,
"volume": 352.8157987590862,
"volume_molar": 21.247064024790507,
"formula_full": "Cs2 Mn2 Br6",
"formula_reduced": "CsMnBr3",
"formula_anonymous": "ABC3",
"energy": -45.63924619,
"energy_per_atom": -4.563924619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.43524619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9992826,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.860000Z",
"spacegroup": 194
}
]
}