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{
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"structure_string": "Bi4 S4 O24\n1.0\n-5.933922 0.000000 2.025380\n-0.307371 0.000000 -6.343848\n0.000000 -16.416552 0.000000\nBi S O\n4 4 24\ndirect\n0.740351 0.843298 0.179211 Bi\n0.240351 0.343298 0.320789 Bi\n0.259649 0.156702 0.820789 Bi\n0.759649 0.656702 0.679211 Bi\n0.306995 0.884530 0.327481 S\n0.806995 0.384530 0.172519 S\n0.693005 0.115470 0.672519 S\n0.193005 0.615470 0.827481 S\n0.180302 0.972653 0.264013 O\n0.680302 0.472653 0.235987 O\n0.819698 0.027347 0.735987 O\n0.319698 0.527347 0.764013 O\n0.164479 0.680608 0.365017 O\n0.664479 0.180608 0.134983 O\n0.835521 0.319392 0.634983 O\n0.335521 0.819392 0.865017 O\n0.499482 0.823002 0.289161 O\n0.999482 0.323002 0.210839 O\n0.500518 0.176998 0.710839 O\n0.000518 0.676998 0.789161 O\n0.385135 0.062694 0.388270 O\n0.885135 0.562694 0.111730 O\n0.614865 0.937306 0.611730 O\n0.114865 0.437306 0.888270 O\n0.927045 0.963868 0.974332 O\n0.427045 0.463868 0.525668 O\n0.072955 0.036132 0.025668 O\n0.572955 0.536132 0.474332 O\n0.476442 0.708162 0.098201 O\n0.976442 0.208162 0.401799 O\n0.523558 0.291838 0.901799 O\n0.023558 0.791838 0.598201 O\n",
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{
"id": "mp-867193",
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"structure_string": "Sr2 Bi1 Au1\n1.0\n0.000000 4.010835 4.010835\n4.010835 0.000000 4.010835\n4.010835 4.010835 0.000000\nSr Bi Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Au\n",
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"formula_full": "Sr2 Bi1 Au1",
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"updated_at": "2021-11-28T01:34:23.896000Z",
"spacegroup": 225
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{
"id": "mp-1016680",
"created_at": "2022-09-04T14:39:47.494525Z",
"structure_string": "Mg12 Nb2 Ga2\n1.0\n4.968521 0.000000 0.000000\n0.000000 5.951379 0.000000\n0.000000 0.000000 10.994739\nMg Nb Ga\n12 2 2\ndirect\n0.500000 0.249055 0.421803 Mg\n0.500000 0.750945 0.421803 Mg\n0.000000 0.757770 0.082754 Mg\n0.000000 0.242230 0.082754 Mg\n0.000000 0.000000 0.324948 Mg\n0.000000 0.500000 0.324930 Mg\n0.500000 0.749055 0.921803 Mg\n0.500000 0.250945 0.921803 Mg\n0.000000 0.257770 0.582754 Mg\n0.000000 0.742230 0.582754 Mg\n0.000000 0.500000 0.824948 Mg\n0.000000 0.000000 0.824930 Mg\n0.500000 0.000000 0.173064 Nb\n0.500000 0.500000 0.673064 Nb\n0.500000 0.500000 0.167940 Ga\n0.500000 0.000000 0.667940 Ga\n",
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"chemical_system": "Ga-Mg-Nb",
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"formula_full": "Mg12 Nb2 Ga2",
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{
"id": "mp-1246755",
"created_at": "2022-09-04T14:39:43.508017Z",
"structure_string": "Mn12 Fe8 N16\n1.0\n4.691899 0.000000 0.000000\n0.000000 7.146906 0.000000\n0.000000 0.000000 10.172833\nMn Fe N\n12 8 16\ndirect\n0.584931 0.139842 0.452365 Mn\n0.915069 0.860158 0.452365 Mn\n0.584931 0.360158 0.047635 Mn\n0.915069 0.639842 0.047635 Mn\n0.415069 0.860158 0.547635 Mn\n0.084931 0.139842 0.547635 Mn\n0.415069 0.639842 0.952365 Mn\n0.084931 0.360158 0.952365 Mn\n0.750000 0.500000 0.499859 Mn\n0.750000 0.000000 0.000141 Mn\n0.250000 0.500000 0.500141 Mn\n0.250000 0.000000 0.999859 Mn\n0.750000 0.500000 0.747182 Fe\n0.750000 0.000000 0.752818 Fe\n0.250000 0.500000 0.252818 Fe\n0.250000 0.000000 0.247182 Fe\n0.298117 0.250000 0.750000 Fe\n0.201883 0.750000 0.750000 Fe\n0.701883 0.750000 0.250000 Fe\n0.798117 0.250000 0.250000 Fe\n0.005568 0.379600 0.621889 N\n0.494432 0.620400 0.621889 N\n0.005568 0.120400 0.878111 N\n0.494432 0.879600 0.878111 N\n0.994432 0.620400 0.378111 N\n0.505568 0.379600 0.378111 N\n0.994432 0.879600 0.121889 N\n0.505568 0.120400 0.121889 N\n0.482285 0.404657 0.872981 N\n0.017715 0.595343 0.872981 N\n0.482285 0.095343 0.627019 N\n0.017715 0.904657 0.627019 N\n0.517715 0.595343 0.127019 N\n0.982285 0.404657 0.127019 N\n0.517715 0.904657 0.372981 N\n0.982285 0.095343 0.372981 N\n",
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"density": 6.4748916058655785,
"density_atomic": 0.10553435518041653,
"volume": 341.1211442800414,
"volume_molar": 5.706332075185218,
"formula_full": "Mn12 Fe8 N16",
"formula_reduced": "Mn3(FeN2)2",
"formula_anonymous": "A2B3C4",
"energy": -316.93356781,
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"spacegroup": 52
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{
"id": "mp-685250",
"created_at": "2022-09-04T14:39:47.508846Z",
"structure_string": "Li1 Mn16 O32\n1.0\n2.893361 5.129505 0.000000\n-2.893361 5.129505 0.000000\n0.000000 2.806512 18.974424\nLi Mn O\n1 16 32\ndirect\n0.154470 0.154470 0.027139 Li\n0.495510 0.495510 0.994848 Mn\n0.870493 0.376010 0.876120 Mn\n0.376010 0.870493 0.876120 Mn\n0.620186 0.127596 0.622985 Mn\n0.241065 0.241065 0.744739 Mn\n0.127596 0.620186 0.622985 Mn\n0.877455 0.877455 0.377331 Mn\n0.625704 0.625704 0.623487 Mn\n0.011804 0.011804 0.504721 Mn\n0.376475 0.876778 0.376234 Mn\n0.893780 0.893780 0.780897 Mn\n0.876778 0.376475 0.376234 Mn\n0.623987 0.623987 0.125611 Mn\n0.750271 0.750271 0.251435 Mn\n0.123860 0.625096 0.125551 Mn\n0.625096 0.123860 0.125551 Mn\n0.700811 0.224244 0.938557 O\n0.570668 0.570668 0.823417 O\n0.224244 0.700811 0.938557 O\n0.667029 0.667029 0.936467 O\n0.456967 0.955357 0.679378 O\n0.071894 0.071894 0.813871 O\n0.522163 0.057709 0.810800 O\n0.323993 0.323993 0.569834 O\n0.179230 0.179230 0.926589 O\n0.955357 0.456967 0.679378 O\n0.057709 0.522163 0.810800 O\n0.422801 0.422801 0.682317 O\n0.176291 0.735475 0.434738 O\n0.829651 0.829651 0.565272 O\n0.932219 0.932219 0.679836 O\n0.292499 0.794559 0.568128 O\n0.735475 0.176291 0.434738 O\n0.056425 0.056425 0.325045 O\n0.794559 0.292499 0.568128 O\n0.172443 0.172443 0.435985 O\n0.584290 0.584290 0.315486 O\n0.925155 0.478667 0.183228 O\n0.021191 0.577682 0.317970 O\n0.696103 0.696103 0.427573 O\n0.804424 0.804424 0.074253 O\n0.478667 0.925155 0.183228 O\n0.916900 0.916900 0.185502 O\n0.577682 0.021191 0.317970 O\n0.328870 0.328870 0.064858 O\n0.443839 0.443839 0.176437 O\n0.774535 0.322877 0.068586 O\n0.322877 0.774535 0.068586 O\n",
"nsites": 49,
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"volume": 563.2181963145815,
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"formula_full": "Li1 Mn16 O32",
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{
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"structure_string": "Mg1 Fe8 O12\n1.0\n0.000000 5.387921 0.000000\n0.840573 0.000000 5.226494\n9.239927 0.000000 1.201223\nMg Fe O\n1 8 12\ndirect\n0.311006 0.250000 0.500000 Mg\n0.254875 0.486762 0.088977 Fe\n0.192914 0.907127 0.300975 Fe\n0.192914 0.592873 0.699025 Fe\n0.254876 0.013238 0.911023 Fe\n0.736528 0.513454 0.911401 Fe\n0.785828 0.088754 0.697459 Fe\n0.785828 0.411246 0.302541 Fe\n0.736527 0.986546 0.088599 Fe\n0.384108 0.674707 0.864985 O\n0.161472 0.216943 0.700864 O\n0.161472 0.283057 0.299136 O\n0.384108 0.825293 0.135015 O\n0.603350 0.334813 0.123668 O\n0.865001 0.806289 0.283260 O\n0.865001 0.693711 0.716740 O\n0.603350 0.165187 0.876332 O\n0.951455 0.750000 0.000000 O\n0.661463 0.250000 0.500000 O\n0.051676 0.250000 0.000000 O\n0.293750 0.750000 0.500000 O\n",
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{
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{
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{
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"structure_string": "Ca1 Mg6 Ni1\n1.0\n3.087009 -5.921797 0.000000\n3.087009 5.921797 0.000000\n0.000000 0.000000 5.082264\nCa Mg Ni\n1 6 1\ndirect\n0.816885 0.183115 0.500000 Ca\n0.319533 0.187782 0.500000 Mg\n0.812218 0.680467 0.500000 Mg\n0.177911 0.342451 0.000000 Mg\n0.657549 0.822089 0.000000 Mg\n0.656303 0.343697 0.000000 Mg\n0.191873 0.808127 0.000000 Mg\n0.367737 0.632263 0.500000 Ni\n",
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{
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"structure_string": "Mn2 N2 F6\n1.0\n5.694890 0.000000 0.000000\n0.000000 5.694890 0.000000\n0.000000 0.000000 3.957069\nMn N F\n2 2 6\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.765395 0.265395 0.000000 F\n0.734605 0.765395 0.000000 F\n0.234605 0.734605 0.000000 F\n0.265395 0.234605 0.000000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n",
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{
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"updated_at": "2021-11-28T01:34:35.405000Z",
"spacegroup": 36
},
{
"id": "mp-1079050",
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"updated_at": "2021-11-28T01:34:27.423000Z",
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}
]
}