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{
"id": "mp-977581",
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{
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"formula_full": "Sr2 Nd2 Eu2 Sb2 O12",
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{
"id": "mp-569873",
"created_at": "2022-09-04T14:44:24.152296Z",
"structure_string": "La4 C2 Br5\n1.0\n-2.024627 4.183362 9.304598\n2.024627 -4.183362 9.304598\n2.024627 4.183362 -9.304598\nLa C Br\n4 2 5\ndirect\n0.704154 0.500000 0.204154 La\n0.338034 0.838034 0.500000 La\n0.295846 0.500000 0.795846 La\n0.661966 0.161966 0.500000 La\n0.538059 0.038059 0.500000 C\n0.461941 0.961941 0.500000 C\n0.938856 0.664518 0.274338 Br\n0.390179 0.664518 0.725662 Br\n0.609821 0.335482 0.274338 Br\n0.061144 0.335482 0.725662 Br\n0.000000 0.000000 0.000000 Br\n",
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"formula_full": "La4 C2 Br5",
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},
{
"id": "mp-1176243",
"created_at": "2022-09-04T14:44:24.155218Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.028199 0.000000 0.000000\n-0.232747 5.918048 0.000000\n-1.702306 -2.676909 9.646286\nLi Mn Co O\n9 2 5 16\ndirect\n0.258441 0.865922 0.729785 Li\n0.255767 0.393762 0.263955 Li\n0.751547 0.619086 0.733939 Li\n0.755817 0.137641 0.264400 Li\n0.246304 0.355562 0.734089 Li\n0.258357 0.876655 0.265954 Li\n0.742004 0.114571 0.736920 Li\n0.738181 0.637950 0.270086 Li\n0.501491 0.748343 0.501175 Li\n0.000706 0.002433 0.999653 Mn\n0.501666 0.749197 0.001703 Mn\n0.005903 0.505123 0.501510 Co\n0.494760 0.252086 0.501003 Co\n0.001671 0.498045 0.000246 Co\n0.986235 0.991102 0.496623 Co\n0.498236 0.246435 0.998192 Co\n0.139430 0.181733 0.886395 O\n0.105087 0.680290 0.385781 O\n0.642635 0.924277 0.884743 O\n0.644924 0.431795 0.389813 O\n0.124752 0.708613 0.897825 O\n0.122188 0.215697 0.387246 O\n0.644386 0.421752 0.888394 O\n0.637110 0.947147 0.381196 O\n0.347046 0.549237 0.613744 O\n0.355681 0.082102 0.113783 O\n0.879539 0.317322 0.614413 O\n0.868041 0.824122 0.114732 O\n0.368942 0.070821 0.612679 O\n0.359169 0.568559 0.114533 O\n0.894540 0.790930 0.613266 O\n0.869442 0.291688 0.102222 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-31279",
"created_at": "2022-09-04T14:44:24.158516Z",
"structure_string": "Rb8 P42 I2\n1.0\n6.985025 -11.054125 0.000000\n6.985025 11.054125 0.000000\n0.000000 0.000000 9.949466\nRb P I\n8 42 2\ndirect\n0.240264 0.064636 0.250000 Rb\n0.759736 0.935364 0.750000 Rb\n0.064636 0.240264 0.250000 Rb\n0.935364 0.759736 0.750000 Rb\n0.380173 0.619827 0.500000 Rb\n0.619827 0.380173 0.000000 Rb\n0.619827 0.380173 0.500000 Rb\n0.380173 0.619827 0.000000 Rb\n0.950414 0.950414 0.250000 P\n0.049586 0.049586 0.750000 P\n0.659986 0.200541 0.250000 P\n0.340014 0.799459 0.750000 P\n0.200541 0.659986 0.250000 P\n0.799459 0.340014 0.750000 P\n0.315348 0.013715 0.923001 P\n0.684652 0.986285 0.423001 P\n0.013715 0.315348 0.576999 P\n0.986285 0.684652 0.076999 P\n0.057416 0.500401 0.914951 P\n0.942584 0.499599 0.414951 P\n0.500401 0.057416 0.585049 P\n0.499599 0.942584 0.085049 P\n0.942584 0.499599 0.085049 P\n0.057416 0.500401 0.585049 P\n0.499599 0.942584 0.414951 P\n0.500401 0.057416 0.914951 P\n0.151201 0.151201 0.912097 P\n0.848799 0.848799 0.412097 P\n0.151201 0.151201 0.587903 P\n0.848799 0.848799 0.087903 P\n0.942848 0.503832 0.750000 P\n0.057152 0.496168 0.250000 P\n0.503832 0.942848 0.750000 P\n0.496168 0.057152 0.250000 P\n0.892907 0.239278 0.750000 P\n0.107093 0.760722 0.250000 P\n0.239278 0.892907 0.750000 P\n0.760722 0.107093 0.250000 P\n0.181688 0.329654 0.864064 P\n0.818312 0.670346 0.364064 P\n0.329654 0.181688 0.635936 P\n0.670346 0.818312 0.135936 P\n0.818312 0.670346 0.135936 P\n0.181688 0.329654 0.635936 P\n0.670346 0.818312 0.364064 P\n0.329654 0.181688 0.864064 P\n0.013715 0.315348 0.923001 P\n0.986285 0.684652 0.423001 P\n0.315348 0.013715 0.576999 P\n0.684652 0.986285 0.076999 P\n0.397973 0.397973 0.250000 I\n0.602027 0.602027 0.750000 I\n",
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"formula_full": "Rb8 P42 I2",
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{
"id": "mp-721861",
"created_at": "2022-09-04T14:44:24.161562Z",
"structure_string": "Mn2 C4 O12\n1.0\n0.000000 -5.421238 0.000000\n-5.690067 -2.710619 0.000000\n-0.063666 -2.710619 -8.260459\nMn C O\n2 4 12\ndirect\n0.672852 0.250000 0.750000 Mn\n0.327148 0.750000 0.250000 Mn\n0.126194 0.249830 0.843079 C\n0.219103 0.250170 0.656921 C\n0.873806 0.750170 0.156921 C\n0.780897 0.749830 0.343079 C\n0.298083 0.249681 0.913851 O\n0.461616 0.250319 0.586149 O\n0.701917 0.750319 0.086149 O\n0.538384 0.749681 0.413851 O\n0.884355 0.249592 0.913898 O\n0.047846 0.250408 0.586102 O\n0.115645 0.750408 0.086102 O\n0.952154 0.749592 0.413898 O\n0.826352 0.946895 0.750783 O\n0.524030 0.553105 0.749217 O\n0.173648 0.053105 0.249217 O\n0.475970 0.446895 0.250783 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:44:24.184871Z",
"structure_string": "Li6 Mn2 Fe4 B6 O18\n1.0\n3.148980 0.000000 0.000000\n0.000000 8.260208 0.000000\n0.000000 0.028071 14.304092\nLi Mn Fe B O\n6 2 4 6 18\ndirect\n0.500000 0.707292 0.992662 Li\n0.500000 0.660592 0.357944 Li\n0.500000 0.634975 0.649838 Li\n0.500000 0.206914 0.490148 Li\n0.500000 0.156770 0.856831 Li\n0.500000 0.132026 0.151664 Li\n0.000000 0.366466 0.005966 Mn\n0.000000 0.307948 0.679879 Mn\n0.000000 0.863346 0.503755 Fe\n0.000000 0.824014 0.816594 Fe\n0.000000 0.812171 0.180162 Fe\n0.000000 0.324649 0.316511 Fe\n0.500000 0.997175 0.665919 B\n0.000000 0.998773 0.999292 B\n0.500000 0.000178 0.333334 B\n0.500000 0.500696 0.168566 B\n0.000000 0.502069 0.499812 B\n0.500000 0.502554 0.833185 B\n0.500000 0.987712 0.430378 O\n0.500000 0.981200 0.762660 O\n0.500000 0.861480 0.608351 O\n0.500000 0.861117 0.278438 O\n0.000000 0.845710 0.958231 O\n0.500000 0.654100 0.127999 O\n0.500000 0.652600 0.789363 O\n0.000000 0.640497 0.443702 O\n0.000000 0.516396 0.596194 O\n0.500000 0.492582 0.930385 O\n0.500000 0.483117 0.265389 O\n0.500000 0.362526 0.112049 O\n0.500000 0.360840 0.780440 O\n0.000000 0.348949 0.457809 O\n0.500000 0.151569 0.625135 O\n0.500000 0.152460 0.291037 O\n0.000000 0.136437 0.943551 O\n0.000000 0.012101 0.096827 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.247988489603337,
"density_atomic": 0.09675676070635858,
"volume": 372.0670239184039,
"volume_molar": 6.223999972752542,
"formula_full": "Li6 Mn2 Fe4 B6 O18",
"formula_reduced": "Li3MnFe2(BO3)3",
"formula_anonymous": "AB2C3D3E9",
"energy": -278.72386258,
"energy_per_atom": -7.742329516111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.99786258,
"band_gap": 2.7431,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0003155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.850000Z",
"spacegroup": 6
},
{
"id": "mp-3296",
"created_at": "2022-09-04T14:44:24.282949Z",
"structure_string": "Yb1 Ge2 Pd2\n1.0\n-2.170950 2.170950 5.043757\n2.170950 -2.170950 5.043757\n2.170950 2.170950 -5.043757\nYb Ge Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.623538 0.623538 0.000000 Ge\n0.376462 0.376462 0.000000 Ge\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Ge",
"Pd"
],
"chemical_system": "Ge-Pd-Yb",
"density": 9.275998532037933,
"density_atomic": 0.05258431439565319,
"volume": 95.08538919760677,
"volume_molar": 11.452351959347428,
"formula_full": "Yb1 Ge2 Pd2",
"formula_reduced": "Yb(GePd)2",
"formula_anonymous": "AB2C2",
"energy": -24.9398161,
"energy_per_atom": -4.98796322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.9398161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.962000Z",
"spacegroup": 139
}
]
}