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{
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{
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{
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"structure_string": "Ba8 Sm4 V4 O24\n1.0\n8.437307 0.000000 0.000000\n0.000000 8.437307 0.000000\n0.000000 0.000000 8.437307\nBa Sm V O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Sm\n0.750000 0.250000 0.250000 Sm\n0.250000 0.750000 0.250000 Sm\n0.250000 0.250000 0.750000 Sm\n0.250000 0.250000 0.250000 V\n0.250000 0.750000 0.750000 V\n0.750000 0.250000 0.750000 V\n0.750000 0.750000 0.250000 V\n0.242090 0.258177 0.477320 O\n0.242090 0.741823 0.522680 O\n0.757910 0.258177 0.522680 O\n0.757910 0.741823 0.477320 O\n0.258177 0.477320 0.242090 O\n0.741823 0.522680 0.242090 O\n0.258177 0.522680 0.757910 O\n0.741823 0.477320 0.757910 O\n0.477320 0.242090 0.258177 O\n0.522680 0.242090 0.741823 O\n0.522680 0.757910 0.258177 O\n0.477320 0.757910 0.741823 O\n0.257910 0.241823 0.022680 O\n0.257910 0.758177 0.977320 O\n0.742090 0.241823 0.977320 O\n0.742090 0.758177 0.022680 O\n0.241823 0.022680 0.257910 O\n0.758177 0.977320 0.257910 O\n0.241823 0.977320 0.742090 O\n0.758177 0.022680 0.742090 O\n0.022680 0.257910 0.241823 O\n0.977320 0.257910 0.758177 O\n0.977320 0.742090 0.241823 O\n0.022680 0.742090 0.758177 O\n",
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{
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"created_at": "2022-09-04T14:40:54.817086Z",
"structure_string": "Cd8 Ru2 N8\n1.0\n6.454560 0.283260 -0.584685\n2.676891 5.899471 0.340786\n1.032555 3.420035 8.477764\nCd Ru N\n8 2 8\ndirect\n0.863735 0.625686 0.240564 Cd\n0.136265 0.374314 0.759436 Cd\n0.746733 0.253594 0.999740 Cd\n0.253267 0.746406 0.000260 Cd\n0.647702 0.528696 0.624936 Cd\n0.352298 0.471304 0.375064 Cd\n0.152756 0.020913 0.625978 Cd\n0.847244 0.979087 0.374022 Cd\n0.696968 0.913950 0.781613 Ru\n0.303032 0.086050 0.218387 Ru\n0.918533 0.812559 0.657938 N\n0.081467 0.187441 0.342062 N\n0.841361 0.876767 0.964233 N\n0.158639 0.123233 0.035767 N\n0.538849 0.717591 0.820676 N\n0.461151 0.282409 0.179324 N\n0.525129 0.741280 0.341523 N\n0.474871 0.258720 0.658477 N\n",
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{
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"structure_string": "Li2 Fe2 P8 O24\n1.0\n13.718215 0.000000 0.000000\n0.000000 5.242604 0.000000\n0.000000 1.043524 7.279091\nLi Fe P O\n2 2 8 24\ndirect\n0.507839 0.362181 0.113792 Li\n0.007839 0.637819 0.886208 Li\n0.234995 0.506716 0.496009 Fe\n0.734995 0.493284 0.503991 Fe\n0.175822 0.856481 0.103901 P\n0.597066 0.977942 0.556332 P\n0.874713 0.006783 0.446124 P\n0.097066 0.022058 0.443668 P\n0.675822 0.143519 0.896099 P\n0.374713 0.993217 0.553876 P\n0.819342 0.780373 0.115785 P\n0.319342 0.219627 0.884215 P\n0.217159 0.626981 0.227780 O\n0.360958 0.995869 0.769810 O\n0.860958 0.004131 0.230190 O\n0.266307 0.046979 0.052097 O\n0.109378 0.027139 0.226225 O\n0.486918 0.074246 0.516887 O\n0.617663 0.184977 0.059044 O\n0.657609 0.190311 0.452096 O\n0.318109 0.209531 0.443466 O\n0.860229 0.275742 0.489510 O\n0.108501 0.290618 0.489398 O\n0.717159 0.373019 0.772220 O\n0.244697 0.376459 0.765044 O\n0.401849 0.352416 0.961329 O\n0.609378 0.972861 0.773775 O\n0.744697 0.623541 0.234956 O\n0.901849 0.647584 0.038671 O\n0.608501 0.709382 0.510602 O\n0.360229 0.724258 0.510490 O\n0.818109 0.790469 0.556534 O\n0.157609 0.809689 0.547904 O\n0.117663 0.815023 0.940956 O\n0.986918 0.925754 0.483113 O\n0.766307 0.953021 0.947903 O\n",
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{
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"structure_string": "Ba8 Na8 Fe8 F48\n1.0\n5.660158 0.000000 0.000000\n0.000000 10.058068 0.000000\n0.000000 0.000000 19.495661\nBa Na Fe F\n8 8 8 48\ndirect\n0.758797 0.366665 0.111526 Ba\n0.241203 0.866665 0.888474 Ba\n0.741203 0.366665 0.611526 Ba\n0.258797 0.866665 0.388474 Ba\n0.257400 0.001653 0.137562 Ba\n0.742600 0.501653 0.862438 Ba\n0.242600 0.001653 0.637562 Ba\n0.757400 0.501653 0.362438 Ba\n0.256168 0.640402 0.064575 Na\n0.743832 0.140402 0.935425 Na\n0.243832 0.640402 0.564575 Na\n0.756168 0.140402 0.435425 Na\n0.263594 0.227246 0.312939 Na\n0.736406 0.727246 0.687061 Na\n0.236406 0.227246 0.812939 Na\n0.763594 0.727246 0.187061 Na\n0.264307 0.263340 0.492340 Fe\n0.735693 0.763340 0.507660 Fe\n0.235693 0.263340 0.992340 Fe\n0.764307 0.763340 0.007660 Fe\n0.250802 0.604515 0.243190 Fe\n0.749198 0.104515 0.756810 Fe\n0.249198 0.604515 0.743190 Fe\n0.750802 0.104515 0.256810 Fe\n0.028894 0.171781 0.059223 F\n0.971106 0.671781 0.940777 F\n0.471106 0.171781 0.559223 F\n0.528894 0.671781 0.440777 F\n0.345769 0.118430 0.427724 F\n0.654231 0.618430 0.572276 F\n0.154231 0.118430 0.927724 F\n0.845769 0.618430 0.072276 F\n0.497766 0.164159 0.034426 F\n0.502234 0.664159 0.965574 F\n0.002234 0.164159 0.534426 F\n0.997766 0.664159 0.465574 F\n0.478672 0.543436 0.176281 F\n0.521328 0.043436 0.823719 F\n0.021328 0.543436 0.676281 F\n0.978672 0.043436 0.323719 F\n0.533882 0.194953 0.191787 F\n0.466118 0.694953 0.808213 F\n0.966118 0.194953 0.691787 F\n0.033882 0.694953 0.308213 F\n0.301325 0.459837 0.308030 F\n0.698675 0.959837 0.691970 F\n0.198675 0.459837 0.808030 F\n0.801325 0.959837 0.191970 F\n0.047095 0.322619 0.421780 F\n0.952905 0.822619 0.578220 F\n0.452905 0.322619 0.921780 F\n0.547095 0.822619 0.078220 F\n0.008454 0.202129 0.212140 F\n0.991546 0.702129 0.787860 F\n0.491546 0.202129 0.712140 F\n0.508454 0.702129 0.287860 F\n0.555125 0.354555 0.464575 F\n0.444875 0.854555 0.535425 F\n0.944875 0.354555 0.964575 F\n0.055125 0.854555 0.035425 F\n0.180814 0.749705 0.178189 F\n0.819186 0.249705 0.821811 F\n0.319186 0.749705 0.678189 F\n0.680814 0.249705 0.321811 F\n0.297044 0.407514 0.056339 F\n0.702956 0.907514 0.943661 F\n0.202956 0.407514 0.556339 F\n0.797044 0.907514 0.443661 F\n0.468566 0.012659 0.289327 F\n0.531434 0.512659 0.710673 F\n0.031434 0.012659 0.789327 F\n0.968566 0.512659 0.210673 F\n",
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"volume_molar": 9.283238160057815,
"formula_full": "Ba8 Na8 Fe8 F48",
"formula_reduced": "BaNaFeF6",
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"energy_uncorrected": -381.22631218,
"band_gap": 4.059,
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"total_magnetization": 40.0000001,
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"updated_at": "2021-11-28T01:34:57.704000Z",
"spacegroup": 33
},
{
"id": "mp-1101945",
"created_at": "2022-09-04T14:40:54.845915Z",
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"formula_full": "Yb2 Ni8 B2",
"formula_reduced": "YbNi4B",
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"updated_at": "2021-11-28T01:34:58.799000Z",
"spacegroup": 191
}
]
}