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{
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"results": [
{
"id": "mp-1350284",
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"structure_string": "Mn2 Fe8 Bi10 O30\n1.0\n-5.647012 0.000000 0.000000\n2.822856 4.964079 0.000000\n-0.105838 -2.868414 -23.073343\nMn Fe Bi O\n2 8 10 30\ndirect\n0.008480 0.873906 0.143389 Mn\n0.405957 0.463704 0.344527 Mn\n0.813036 0.082116 0.544961 Fe\n0.211369 0.679070 0.744961 Fe\n0.611063 0.280679 0.944647 Fe\n0.113979 0.781116 0.444382 Fe\n0.513653 0.380588 0.644997 Fe\n0.913048 0.980044 0.844449 Fe\n0.308445 0.577913 0.043924 Fe\n0.718225 0.185501 0.246174 Fe\n0.103968 0.898007 0.298771 Bi\n0.503910 0.505371 0.500647 Bi\n0.902572 0.103172 0.700754 Bi\n0.301722 0.703061 0.900138 Bi\n0.701714 0.304672 0.101610 Bi\n0.996584 0.000818 0.000098 Bi\n0.409460 0.615762 0.200922 Bi\n0.802901 0.201176 0.400315 Bi\n0.202970 0.805213 0.601066 Bi\n0.601151 0.403171 0.800393 Bi\n0.609964 0.778055 0.292616 O\n0.012640 0.393244 0.486609 O\n0.415540 0.991714 0.687051 O\n0.815720 0.592793 0.886731 O\n0.210490 0.188997 0.087849 O\n0.320013 0.957759 0.212050 O\n0.703350 0.554833 0.406769 O\n0.106142 0.149918 0.607816 O\n0.506531 0.750382 0.807304 O\n0.902288 0.348579 0.008039 O\n0.200557 0.612769 0.377082 O\n0.595451 0.215289 0.577854 O\n0.995240 0.814792 0.777229 O\n0.388805 0.410427 0.976255 O\n0.800978 0.015342 0.178036 O\n0.107356 0.316848 0.282003 O\n0.495448 0.912516 0.477583 O\n0.896468 0.514239 0.677689 O\n0.296204 0.113788 0.876412 O\n0.684156 0.704420 0.073325 O\n0.547640 0.258742 0.312053 O\n0.951738 0.848778 0.507475 O\n0.350315 0.448145 0.707677 O\n0.752918 0.050241 0.907437 O\n0.157380 0.655508 0.107731 O\n0.170950 0.100280 0.389799 O\n0.562608 0.692065 0.587468 O\n0.962934 0.292317 0.787059 O\n0.359390 0.890110 0.986159 O\n0.775779 0.514849 0.185315 O\n",
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},
{
"id": "mp-1408395",
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"structure_string": "Ca2 Co3 O8\n1.0\n2.908259 5.493248 0.000000\n-2.908259 5.493248 0.000000\n0.000000 1.672315 4.650202\nCa Co O\n2 3 8\ndirect\n0.723709 0.723709 0.330843 Ca\n0.276291 0.276291 0.669157 Ca\n0.000000 0.000000 0.500000 Co\n0.744044 0.255956 0.000000 Co\n0.255956 0.744044 0.000000 Co\n0.396988 0.396988 0.962695 O\n0.603012 0.603012 0.037305 O\n0.903544 0.903544 0.903958 O\n0.096456 0.096456 0.096042 O\n0.317395 0.878522 0.612198 O\n0.878522 0.317395 0.612198 O\n0.121478 0.682605 0.387802 O\n0.682605 0.121478 0.387802 O\n",
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"density": 4.302196134921445,
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"volume": 148.58128201598348,
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"formula_full": "Ca2 Co3 O8",
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{
"id": "mp-974739",
"created_at": "2022-09-04T14:47:10.850296Z",
"structure_string": "Rb3 Tl1\n1.0\n0.000000 4.912318 4.912318\n4.912318 0.000000 4.912318\n4.912318 4.912318 0.000000\nRb Tl\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n",
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},
{
"id": "mp-1215625",
"created_at": "2022-09-04T14:47:10.854275Z",
"structure_string": "Zr3 Ge1 Mo8\n1.0\n8.828066 -2.678498 0.000000\n8.828066 2.678498 0.000000\n8.015391 0.000000 4.567561\nZr Ge Mo\n3 1 8\ndirect\n0.625147 0.625147 0.625147 Zr\n0.001730 0.001730 0.001730 Zr\n0.498650 0.498650 0.498650 Zr\n0.125210 0.125210 0.125210 Ge\n0.563010 0.064759 0.563010 Mo\n0.061974 0.559573 0.061974 Mo\n0.064759 0.563010 0.563010 Mo\n0.559573 0.061974 0.061974 Mo\n0.812981 0.812981 0.812981 Mo\n0.311982 0.311982 0.311982 Mo\n0.563010 0.563010 0.064759 Mo\n0.061974 0.061974 0.559573 Mo\n",
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"spacegroup": 160
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{
"id": "mp-1105438",
"created_at": "2022-09-04T14:47:10.854869Z",
"structure_string": "Zn2 As2 Pb1 O10\n1.0\n3.355278 4.275594 0.000000\n-3.355278 4.275594 0.000000\n0.000000 2.779825 7.128098\nZn As Pb O\n2 2 1 10\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.567759 0.567759 0.224031 As\n0.432241 0.432241 0.775969 As\n0.000000 0.000000 0.000000 Pb\n0.921263 0.921263 0.550442 O\n0.078737 0.078737 0.449558 O\n0.284869 0.284869 0.996987 O\n0.715131 0.715131 0.003013 O\n0.656213 0.231052 0.259136 O\n0.343787 0.768948 0.740864 O\n0.768948 0.343787 0.740864 O\n0.231052 0.656213 0.259136 O\n0.677779 0.677779 0.379594 O\n0.322221 0.322221 0.620406 O\n",
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"elements": [
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"volume": 204.51662903011285,
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"formula_full": "Zn2 As2 Pb1 O10",
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{
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"created_at": "2022-09-04T14:47:10.879544Z",
"structure_string": "Ga1 Cu1 Pt2\n1.0\n0.000000 3.061295 3.061295\n3.061295 0.000000 3.061295\n3.061295 3.061295 0.000000\nGa Cu Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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"volume": 57.37801796652249,
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"formula_full": "Ga1 Cu1 Pt2",
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{
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"created_at": "2022-09-04T14:47:10.881824Z",
"structure_string": "Pa1 Ti1 Tc2\n1.0\n0.000000 3.282198 3.282198\n3.282198 0.000000 3.282198\n3.282198 3.282198 0.000000\nPa Ti Tc\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pa\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n",
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{
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"structure_string": "Ti2 Al1 Tc1\n1.0\n0.000000 3.144546 3.144546\n3.144546 0.000000 3.144546\n3.144546 3.144546 0.000000\nTi Al Tc\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Tc\n",
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{
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"structure_string": "Cu1 As2\n1.0\n0.000000 4.266764 0.000000\n3.033085 -2.133382 2.133382\n0.000000 0.000000 -4.266764\nCu As\n1 2\ndirect\n0.250000 0.500000 0.750000 Cu\n0.000000 0.000000 0.000000 As\n0.500000 0.000000 0.500000 As\n",
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{
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{
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{
"id": "mp-1351627",
"created_at": "2022-09-04T14:47:10.899118Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n8.386524 0.000000 0.000000\n-1.829311 8.212199 0.000000\n-3.151165 -4.150336 8.932967\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.196576 0.458308 0.081288 Na\n0.726677 0.986241 0.089883 Na\n0.248871 0.749753 0.256969 Na\n0.499647 0.496925 0.257353 Na\n0.511533 0.501495 0.737109 Na\n0.010460 0.001453 0.736766 Na\n0.800476 0.517810 0.919891 Na\n0.287562 0.031972 0.917173 Na\n0.344140 0.092999 0.345792 Fe\n0.842863 0.593117 0.345901 Fe\n0.146769 0.411456 0.657660 Fe\n0.651526 0.913796 0.651624 Fe\n0.020492 0.269773 0.425260 P\n0.515356 0.764583 0.423768 P\n0.978366 0.734484 0.575835 P\n0.480212 0.232167 0.576144 P\n0.455432 0.211867 0.063499 C\n0.958825 0.708931 0.063650 C\n0.045240 0.287757 0.935336 C\n0.544951 0.787887 0.936490 C\n0.984500 0.230227 0.075669 O\n0.487740 0.733048 0.079113 O\n0.532631 0.295969 0.127542 O\n0.050443 0.777707 0.127133 O\n0.323154 0.059098 0.156840 O\n0.813577 0.566841 0.157484 O\n0.685314 0.745810 0.319857 O\n0.008403 0.446489 0.329100 O\n0.198963 0.261161 0.322184 O\n0.492468 0.932706 0.327234 O\n0.974876 0.721076 0.431645 O\n0.471390 0.224836 0.431609 O\n0.348803 0.597977 0.466124 O\n0.855142 0.104025 0.473463 O\n0.641165 0.403772 0.530571 O\n0.139066 0.905775 0.530559 O\n0.527922 0.770902 0.566715 O\n0.032677 0.275286 0.569511 O\n0.499265 0.062113 0.672999 O\n0.800129 0.743962 0.676303 O\n0.999043 0.566606 0.675074 O\n0.304332 0.243313 0.679096 O\n0.188862 0.433001 0.841823 O\n0.687069 0.930865 0.843691 O\n0.965774 0.209576 0.868401 O\n0.461903 0.706207 0.875357 O\n0.505381 0.272537 0.923552 O\n0.006498 0.773882 0.923959 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.772522237554705,
"density_atomic": 0.07801965918461982,
"volume": 615.2295524185312,
"volume_molar": 7.718747842450402,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -79.16007322,
"energy_per_atom": -1.6491681920833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.11607322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2161928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.386000Z",
"spacegroup": 1
}
]
}