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{
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{
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{
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"structure_string": "Ba2 Nd2 Fe4 O11\n1.0\n4.043068 -7.916409 0.000000\n4.043068 7.916409 0.000000\n0.000000 0.000000 3.961579\nBa Nd Fe O\n2 2 4 11\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.731936 0.731936 0.500000 Nd\n0.268064 0.268064 0.500000 Nd\n0.125531 0.874469 0.000000 Fe\n0.874469 0.125531 0.000000 Fe\n0.377218 0.622782 0.000000 Fe\n0.622782 0.377218 0.000000 Fe\n0.864125 0.655648 0.000000 O\n0.344352 0.135875 0.000000 O\n0.135875 0.344352 0.000000 O\n0.655648 0.864125 0.000000 O\n0.091336 0.908664 0.500000 O\n0.908664 0.091336 0.500000 O\n0.381516 0.618484 0.500000 O\n0.618484 0.381516 0.500000 O\n0.247580 0.752420 0.000000 O\n0.752420 0.247580 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n11.152826 0.440088 0.000000\n-5.213734 9.396207 0.000000\n0.000000 0.000000 7.786222\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.663274 0.334682 0.502255 Ba\n0.262647 0.639084 0.520207 Ba\n0.990341 0.245636 0.250000 Ba\n0.262647 0.639084 0.979793 Ba\n0.793805 0.751866 0.250000 Ba\n0.278261 0.987041 0.250000 Ba\n0.711745 0.984895 0.750000 Ba\n0.980547 0.752881 0.750000 Ba\n0.663274 0.334682 0.997745 Ba\n0.253896 0.251805 0.750000 Ba\n0.488075 0.719802 0.250000 Mg\n0.970024 0.570226 0.250000 As\n0.561691 0.616605 0.750000 As\n0.347837 0.953618 0.750000 As\n0.417842 0.385903 0.250000 As\n0.001863 0.383165 0.750000 As\n0.662602 0.057063 0.250000 As\n0.991662 0.000875 0.997414 Cl\n0.991662 0.000875 0.502586 Cl\n0.611818 0.721935 0.932035 O\n0.363024 0.515897 0.250000 O\n0.364303 0.281003 0.428326 O\n0.386939 0.528794 0.750000 O\n0.076294 0.349827 0.572367 O\n0.631520 0.501699 0.750000 O\n0.829825 0.302083 0.750000 O\n0.060714 0.562758 0.750000 O\n0.591889 0.473156 0.250000 O\n0.751199 0.125223 0.063800 O\n0.076294 0.349827 0.927633 O\n0.847219 0.393089 0.250000 O\n0.436687 0.856679 0.750000 O\n0.914766 0.635909 0.070123 O\n0.914766 0.635909 0.429877 O\n0.452326 0.130296 0.750000 O\n0.364303 0.281003 0.071674 O\n0.751199 0.125223 0.436200 O\n0.346248 0.774395 0.250000 O\n0.238827 0.896299 0.923394 O\n0.645371 0.889477 0.250000 O\n0.238827 0.896299 0.576606 O\n0.611818 0.721935 0.567965 O\n0.537630 0.110244 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:47:36.520739Z",
"structure_string": "Li4 V10 O20\n1.0\n-1.122606 4.997980 -0.407664\n-2.248669 1.800025 7.216274\n10.350346 -0.146133 0.586518\nLi V O\n4 10 20\ndirect\n0.544532 0.398318 0.107207 Li\n0.544502 0.398291 0.607174 Li\n0.456551 0.599455 0.396351 Li\n0.456682 0.599338 0.896277 Li\n0.498272 0.003886 0.001254 V\n0.016462 0.685825 0.568492 V\n0.986762 0.314856 0.435622 V\n0.956294 0.893441 0.345827 V\n0.040492 0.103725 0.652673 V\n0.498049 0.004040 0.501204 V\n0.016572 0.685803 0.068517 V\n0.986776 0.314866 0.935627 V\n0.956406 0.893474 0.845807 V\n0.040608 0.103704 0.152678 V\n0.215791 0.865096 0.024537 O\n0.215600 0.865092 0.524537 O\n0.781632 0.130220 0.467507 O\n0.781625 0.130218 0.967530 O\n0.779489 0.511532 0.033019 O\n0.779429 0.511525 0.532989 O\n0.219808 0.495964 0.469324 O\n0.219896 0.495951 0.969317 O\n0.785721 0.932680 0.160914 O\n0.785569 0.932737 0.660921 O\n0.207190 0.054032 0.340111 O\n0.207138 0.054084 0.840113 O\n0.272315 0.222958 0.090852 O\n0.272290 0.222963 0.590881 O\n0.733940 0.782944 0.399904 O\n0.734127 0.782955 0.899916 O\n0.170628 0.689585 0.243701 O\n0.170651 0.689592 0.743678 O\n0.834121 0.315411 0.262752 O\n0.834083 0.315439 0.762786 O\n",
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{
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{
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"energy_uncorrected": -75.28773065,
"band_gap": 0.4039000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.566000Z",
"spacegroup": 2
}
]
}