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{
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{
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{
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"structure_string": "Li4 Nb3 Cr2 Fe3 O16\n1.0\n3.034922 5.259764 0.000000\n-3.034922 5.259764 0.000000\n0.000000 0.271479 9.758070\nLi Nb Cr Fe O\n4 3 2 3 16\ndirect\n0.333921 0.333921 0.097510 Li\n0.990507 0.990507 0.999476 Li\n0.983471 0.983471 0.512817 Li\n0.664874 0.664874 0.615360 Li\n0.173143 0.173143 0.789485 Nb\n0.339190 0.838527 0.287932 Nb\n0.838527 0.339190 0.287932 Nb\n0.343286 0.343286 0.523006 Cr\n0.672637 0.672637 0.009442 Cr\n0.166508 0.663427 0.786163 Fe\n0.663427 0.166508 0.786163 Fe\n0.830170 0.830170 0.282790 Fe\n0.177520 0.674590 0.401340 O\n0.477992 0.477992 0.658289 O\n0.332102 0.332102 0.899011 O\n0.004896 0.004896 0.693821 O\n0.007971 0.007971 0.184252 O\n0.674590 0.177520 0.401340 O\n0.044459 0.474322 0.650745 O\n0.474322 0.044459 0.650745 O\n0.834597 0.834597 0.898895 O\n0.169328 0.169328 0.397148 O\n0.518661 0.959955 0.154354 O\n0.959955 0.518661 0.154354 O\n0.659925 0.659925 0.403948 O\n0.339085 0.847206 0.901683 O\n0.522272 0.522272 0.161711 O\n0.847206 0.339085 0.901683 O\n",
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{
"id": "mp-1271166",
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"structure_string": "Co4 F12\n1.0\n-2.745342 -1.581510 -2.229164\n5.454507 -0.004072 -6.637302\n-0.010058 -6.247116 4.412352\nCo F\n4 12\ndirect\n0.999626 0.000072 0.499955 Co\n0.000370 0.499923 0.750035 Co\n0.998813 0.999472 0.999722 Co\n0.001210 0.500516 0.250266 Co\n0.499766 0.007593 0.003972 F\n0.500236 0.492435 0.246046 F\n0.499670 0.989622 0.494609 F\n0.500331 0.510362 0.755384 F\n0.999974 0.249999 0.625015 F\n0.001925 0.760423 0.880219 F\n0.000021 0.250015 0.125032 F\n0.998053 0.739573 0.369756 F\n0.999223 0.502425 0.507622 F\n0.000782 0.997637 0.742408 F\n0.001281 0.502527 0.994899 F\n0.998720 0.997405 0.255061 F\n",
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{
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"structure_string": "Ga3 Ni2\n1.0\n2.044506 -3.541188 0.000000\n2.044506 3.541188 0.000000\n0.000000 0.000000 4.874597\nGa Ni\n3 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.666667 0.333333 0.361744 Ga\n0.333333 0.666667 0.638256 Ga\n0.666667 0.333333 0.863631 Ni\n0.333333 0.666667 0.136369 Ni\n",
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{
"id": "mp-1910",
"created_at": "2022-09-04T14:40:54.096760Z",
"structure_string": "Ce1 Ni5\n1.0\n2.434578 -4.216813 0.000000\n2.434578 4.216813 0.000000\n0.000000 0.000000 3.988774\nCe Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Ni\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n",
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{
"id": "mp-1226351",
"created_at": "2022-09-04T14:40:53.881136Z",
"structure_string": "Cs2 Mn4 P12 O36\n1.0\n-2.632591 8.871360 -1.196827\n-4.913009 -0.124178 7.888102\n10.221245 -0.144484 2.758810\nCs Mn P O\n2 4 12 36\ndirect\n0.992383 0.489708 0.993620 Cs\n0.992150 0.489125 0.492906 Cs\n0.499462 0.499623 0.999856 Mn\n0.999509 0.998634 0.499645 Mn\n0.499471 0.499532 0.499857 Mn\n0.999605 0.998720 0.999411 Mn\n0.452486 0.708261 0.799732 P\n0.451361 0.708948 0.301012 P\n0.547721 0.289633 0.698003 P\n0.546585 0.290424 0.199154 P\n0.740843 0.750107 0.746352 P\n0.739512 0.750794 0.248292 P\n0.258648 0.248891 0.252871 P\n0.259880 0.248357 0.750953 P\n0.772067 0.048808 0.698318 P\n0.771492 0.049210 0.199483 P\n0.227474 0.950066 0.799601 P\n0.226731 0.950351 0.300710 P\n0.441294 0.671429 0.927193 O\n0.439267 0.670651 0.427625 O\n0.560820 0.328190 0.571836 O\n0.558614 0.327780 0.072203 O\n0.627189 0.759590 0.834465 O\n0.626451 0.759665 0.336830 O\n0.372314 0.240585 0.661947 O\n0.371605 0.240634 0.164227 O\n0.697519 0.884494 0.180304 O\n0.699209 0.883321 0.677636 O\n0.301255 0.115073 0.320563 O\n0.302847 0.114095 0.817988 O\n0.700514 0.604591 0.128396 O\n0.701834 0.603979 0.626529 O\n0.297686 0.394594 0.373139 O\n0.298890 0.394229 0.871172 O\n0.890307 0.108213 0.839068 O\n0.891182 0.108346 0.339421 O\n0.106682 0.891748 0.660419 O\n0.107649 0.891743 0.160567 O\n0.898565 0.771902 0.847376 O\n0.897467 0.772257 0.348830 O\n0.101606 0.226797 0.650895 O\n0.100571 0.227207 0.152409 O\n0.392470 0.591173 0.660341 O\n0.390913 0.593713 0.160600 O\n0.609158 0.404136 0.838861 O\n0.607669 0.406628 0.339075 O\n0.617093 0.132173 0.697043 O\n0.617659 0.134168 0.200518 O\n0.380176 0.863710 0.797388 O\n0.380731 0.865597 0.301376 O\n0.806674 0.045424 0.569447 O\n0.804923 0.044396 0.069768 O\n0.195004 0.956381 0.930090 O\n0.192810 0.955394 0.430284 O\n",
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{
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{
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{
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{
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"structure_string": "Rb2 Ce1 Cu1 F6\n1.0\n0.000000 4.565483 4.565483\n4.565483 0.000000 4.565483\n4.565483 4.565483 0.000000\nRb Ce Cu F\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 Ce\n0.000000 0.000000 0.000000 Cu\n0.751419 0.248581 0.248581 F\n0.248581 0.248581 0.751419 F\n0.248581 0.751419 0.751419 F\n0.248581 0.751419 0.248581 F\n0.751419 0.248581 0.751419 F\n0.751419 0.751419 0.248581 F\n",
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{
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"structure_string": "La1 Mg14 C1\n1.0\n6.617683 0.366277 0.000000\n-2.991637 5.181667 0.000000\n0.000000 0.000000 10.392412\nLa Mg C\n1 14 1\ndirect\n0.102696 0.301348 0.125000 La\n0.154659 0.327329 0.625000 Mg\n0.137046 0.818522 0.625000 Mg\n0.573508 0.267616 0.125000 Mg\n0.652317 0.329436 0.625000 Mg\n0.573508 0.805891 0.125000 Mg\n0.652317 0.822880 0.625000 Mg\n0.346640 0.175134 0.382781 Mg\n0.346640 0.175134 0.867219 Mg\n0.346640 0.671507 0.382781 Mg\n0.346640 0.671507 0.867219 Mg\n0.826034 0.163017 0.386759 Mg\n0.826034 0.163017 0.863241 Mg\n0.932625 0.716313 0.278624 Mg\n0.932625 0.716313 0.971376 Mg\n0.250073 0.875036 0.125000 C\n",
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"density_atomic": 0.0435078152764379,
"volume": 367.7500214235065,
"volume_molar": 13.841514959408572,
"formula_full": "La1 Mg14 C1",
"formula_reduced": "LaMg14C",
"formula_anonymous": "ABC14",
"energy": -33.5327639,
"energy_per_atom": -2.09579774375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.5327639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.58e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.454000Z",
"spacegroup": 38
}
]
}