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{
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{
"id": "mp-1232135",
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"structure_string": "Tm8 Mg4 Se16\n1.0\n8.065022 0.000000 0.000000\n0.000000 7.724805 0.000000\n0.000000 0.000000 11.945413\nTm Mg Se\n8 4 16\ndirect\n0.059638 0.750000 0.309670 Tm\n0.940362 0.250000 0.690330 Tm\n0.440362 0.250000 0.809670 Tm\n0.559638 0.750000 0.190330 Tm\n0.050821 0.250000 0.016512 Tm\n0.949179 0.750000 0.983488 Tm\n0.449179 0.750000 0.516512 Tm\n0.550821 0.250000 0.483488 Tm\n0.171896 0.250000 0.400902 Mg\n0.828104 0.750000 0.599098 Mg\n0.328104 0.750000 0.900902 Mg\n0.671896 0.250000 0.099098 Mg\n0.120622 0.505204 0.840991 Se\n0.879378 0.494796 0.159009 Se\n0.379378 0.494796 0.340991 Se\n0.620622 0.505204 0.659009 Se\n0.620622 0.994796 0.659009 Se\n0.379378 0.005204 0.340991 Se\n0.879378 0.005204 0.159009 Se\n0.120622 0.994796 0.840991 Se\n0.879594 0.250000 0.460095 Se\n0.120406 0.750000 0.539905 Se\n0.620406 0.750000 0.960095 Se\n0.379594 0.250000 0.039905 Se\n0.237372 0.750000 0.113229 Se\n0.762628 0.250000 0.886771 Se\n0.262628 0.250000 0.613229 Se\n0.737372 0.750000 0.386771 Se\n",
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{
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"structure_string": "Pa6 H2\n1.0\n3.455218 -5.984613 0.000000\n3.455218 5.984613 0.000000\n0.000000 0.000000 3.844944\nPa H\n6 2\ndirect\n0.189248 0.378495 0.250000 Pa\n0.621505 0.810752 0.250000 Pa\n0.189248 0.810752 0.250000 Pa\n0.810752 0.621505 0.750000 Pa\n0.378495 0.189248 0.750000 Pa\n0.810752 0.189248 0.750000 Pa\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n",
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"spacegroup": 194
},
{
"id": "mp-775268",
"created_at": "2022-09-04T14:39:16.768129Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.244915 0.000000 0.000000\n-2.609607 4.556214 0.000000\n-0.350013 -0.640687 20.992388\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.348353 0.321972 0.665911 Li\n0.320911 0.348693 0.915890 Li\n0.349106 0.321016 0.166076 Li\n0.321115 0.349125 0.416093 Li\n0.661763 0.653112 0.791543 Li\n0.650847 0.661966 0.541334 Li\n0.661809 0.651469 0.291162 Li\n0.651376 0.661804 0.041172 Li\n0.993292 0.326177 0.559138 Mn\n0.996264 0.329426 0.058453 Mn\n0.997489 0.676838 0.933366 Mn\n0.997564 0.676663 0.433709 Mn\n0.677035 0.997260 0.183475 Mn\n0.330586 0.995821 0.807560 Mn\n0.329030 0.996211 0.308477 Mn\n0.681833 0.994468 0.683802 Fe\n0.658397 0.002830 0.937007 B\n0.658524 0.002907 0.437122 B\n0.996274 0.334308 0.811436 B\n0.995625 0.334421 0.312097 B\n0.003649 0.661409 0.686852 B\n0.002591 0.658521 0.187100 B\n0.333749 0.994179 0.562906 B\n0.334394 0.995428 0.062085 B\n0.753518 0.070656 0.790287 O\n0.752670 0.069980 0.290975 O\n0.929963 0.253686 0.952094 O\n0.420796 0.033133 0.916284 O\n0.929895 0.253529 0.452267 O\n0.420764 0.033283 0.416443 O\n0.963136 0.577906 0.826795 O\n0.357688 0.267971 0.569862 O\n0.962174 0.577751 0.327361 O\n0.358862 0.269061 0.069418 O\n0.269554 0.358095 0.819064 O\n0.269174 0.358829 0.319467 O\n0.730301 0.640652 0.693732 O\n0.727753 0.629148 0.194357 O\n0.629291 0.727976 0.944223 O\n0.021923 0.414819 0.667975 O\n0.629202 0.728038 0.444467 O\n0.033500 0.420972 0.166433 O\n0.577217 0.961811 0.578379 O\n0.577887 0.962336 0.077356 O\n0.069882 0.751226 0.541452 O\n0.069918 0.752597 0.040954 O\n0.258666 0.929291 0.700658 O\n0.253494 0.930025 0.202134 O\n",
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],
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"density_atomic": 0.09568344957012181,
"volume": 501.6541545653943,
"volume_molar": 6.293816524232503,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
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"energy": -379.69525953,
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"spacegroup": 1
},
{
"id": "mp-31173",
"created_at": "2022-09-04T14:39:17.980574Z",
"structure_string": "Ce1 Cd2 Ag1\n1.0\n0.000000 3.621896 3.621896\n3.621896 0.000000 3.621896\n3.621896 3.621896 0.000000\nCe Cd Ag\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"density": 8.262174012056702,
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"volume": 95.02500974743506,
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"formula_full": "Ce1 Cd2 Ag1",
"formula_reduced": "CeCd2Ag",
"formula_anonymous": "ABC2",
"energy": -11.24425667,
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"updated_at": "2021-11-28T01:34:39.863000Z",
"spacegroup": 225
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{
"id": "mp-769301",
"created_at": "2022-09-04T14:39:16.769548Z",
"structure_string": "Ca16 Ta8 O36\n1.0\n5.690767 0.000000 0.000000\n0.000000 9.833525 0.000000\n0.000000 0.000000 14.948478\nCa Ta O\n16 8 36\ndirect\n0.494220 0.836114 0.297356 Ca\n0.494220 0.163886 0.202644 Ca\n0.488437 0.164109 0.487555 Ca\n0.488437 0.835891 0.012445 Ca\n0.011563 0.664109 0.512445 Ca\n0.011563 0.335891 0.987555 Ca\n0.005780 0.336114 0.702644 Ca\n0.005780 0.663886 0.797356 Ca\n0.994220 0.336114 0.202644 Ca\n0.994220 0.663886 0.297356 Ca\n0.988437 0.664109 0.012445 Ca\n0.988437 0.335891 0.487555 Ca\n0.511563 0.835891 0.512445 Ca\n0.511563 0.164109 0.987555 Ca\n0.505780 0.163886 0.702644 Ca\n0.505780 0.836114 0.797356 Ca\n0.496753 0.505247 0.147328 Ta\n0.496753 0.494753 0.352672 Ta\n0.003247 0.994753 0.647328 Ta\n0.003247 0.005247 0.852672 Ta\n0.996753 0.005247 0.352672 Ta\n0.996753 0.994753 0.147328 Ta\n0.503247 0.505247 0.647328 Ta\n0.503247 0.494753 0.852672 Ta\n0.374324 0.631514 0.747051 O\n0.374324 0.368486 0.752949 O\n0.347929 0.352098 0.416019 O\n0.347929 0.647902 0.083981 O\n0.304720 0.987365 0.407500 O\n0.304720 0.012635 0.092500 O\n0.334353 0.657654 0.401789 O\n0.334353 0.342346 0.098211 O\n0.262854 0.000000 0.750000 O\n0.237146 0.500000 0.250000 O\n0.165647 0.842346 0.901789 O\n0.165647 0.157654 0.598211 O\n0.195280 0.487365 0.592500 O\n0.195280 0.512635 0.907500 O\n0.152071 0.852098 0.583981 O\n0.152071 0.147902 0.916019 O\n0.125676 0.868486 0.247051 O\n0.125676 0.131514 0.252949 O\n0.874324 0.131514 0.752949 O\n0.874324 0.868486 0.747051 O\n0.847929 0.147902 0.416019 O\n0.847929 0.852098 0.083981 O\n0.804720 0.512635 0.407500 O\n0.804720 0.487365 0.092500 O\n0.834353 0.842346 0.401789 O\n0.834353 0.157654 0.098211 O\n0.762854 0.500000 0.750000 O\n0.737146 0.000000 0.250000 O\n0.665647 0.657654 0.901789 O\n0.665647 0.342346 0.598211 O\n0.695280 0.987365 0.907500 O\n0.695280 0.012635 0.592500 O\n0.652071 0.647902 0.583981 O\n0.652071 0.352098 0.916019 O\n0.625676 0.631514 0.247051 O\n0.625676 0.368486 0.252949 O\n",
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{
"id": "mp-1192446",
"created_at": "2022-09-04T14:39:16.771581Z",
"structure_string": "Pb4 Se2 N4 O18\n1.0\n5.581907 0.000000 0.000000\n0.000000 7.421547 0.000000\n0.000000 0.000000 10.515905\nPb Se N O\n4 2 4 18\ndirect\n0.500000 0.891288 0.155853 Pb\n0.000000 0.391288 0.844147 Pb\n0.500000 0.071339 0.522556 Pb\n0.000000 0.571339 0.477444 Pb\n0.500000 0.635556 0.679790 Se\n0.000000 0.135556 0.320210 Se\n0.500000 0.265089 0.000075 N\n0.000000 0.765089 0.999925 N\n0.000000 0.006750 0.718888 N\n0.500000 0.506750 0.281112 N\n0.500000 0.743506 0.533956 O\n0.000000 0.243506 0.466044 O\n0.257618 0.490155 0.657671 O\n0.742382 0.490155 0.657671 O\n0.242382 0.990155 0.342329 O\n0.757618 0.990155 0.342329 O\n0.500000 0.373183 0.906829 O\n0.000000 0.873183 0.093171 O\n0.302888 0.209870 0.046066 O\n0.697112 0.209870 0.046066 O\n0.197112 0.709870 0.953934 O\n0.802888 0.709870 0.953934 O\n0.500000 0.369149 0.349783 O\n0.000000 0.869149 0.650217 O\n0.196939 0.079070 0.753564 O\n0.803061 0.079070 0.753564 O\n0.303061 0.579070 0.246436 O\n0.696939 0.579070 0.246436 O\n",
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{
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{
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"structure_string": "Sr4 Ti2 Cu4 O14\n1.0\n-2.577260 2.638442 12.621982\n2.577260 -2.638442 12.621982\n2.577260 2.638442 -12.621982\nSr Ti Cu O\n4 2 4 14\ndirect\n0.632588 0.624304 0.969510 Sr\n0.367412 0.336922 0.991716 Sr\n0.154794 0.124304 0.991716 Sr\n0.845206 0.836922 0.969510 Sr\n0.179199 0.795139 0.474339 Ti\n0.820801 0.295139 0.615940 Ti\n0.562742 0.038333 0.480576 Cu\n0.437258 0.917835 0.475591 Cu\n0.057756 0.538333 0.475591 Cu\n0.942244 0.417835 0.480576 Cu\n0.849146 0.659872 0.009018 O\n0.150854 0.159872 0.810726 O\n0.325679 0.303298 0.479211 O\n0.674321 0.153532 0.977620 O\n0.324087 0.803298 0.977620 O\n0.675913 0.653532 0.479211 O\n0.827570 0.805241 0.478393 O\n0.172430 0.650824 0.977671 O\n0.826848 0.305241 0.977671 O\n0.173152 0.150824 0.478393 O\n0.230878 0.642120 0.501431 O\n0.769122 0.270554 0.411242 O\n0.640689 0.142120 0.411242 O\n0.359311 0.770554 0.501431 O\n",
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{
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{
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"volume": 204.76930205700552,
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"formula_full": "Sr1 Hf1 Mg6",
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{
"id": "mp-1080687",
"created_at": "2022-09-04T14:39:16.797190Z",
"structure_string": "Tc1 N2 F6\n1.0\n2.983717 -5.167949 0.000000\n2.983717 5.167949 0.000000\n0.000000 0.000000 4.921063\nTc N F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Tc\n0.333333 0.666667 0.702925 N\n0.666667 0.333333 0.297075 N\n0.294140 0.147070 0.786566 F\n0.852930 0.705860 0.786566 F\n0.852930 0.147070 0.786566 F\n0.705860 0.852930 0.213434 F\n0.147070 0.294140 0.213434 F\n0.147070 0.852930 0.213434 F\n",
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"volume": 151.7626035749317,
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"formula_full": "Tc1 N2 F6",
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{
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"structure_string": "Sr1 Si6 N8\n1.0\n-2.421480 3.967060 4.675163\n2.421480 -3.967060 4.675163\n2.421480 3.967060 -4.675163\nSr Si N\n1 6 8\ndirect\n0.500000 0.657190 0.157190 Sr\n0.363583 0.308424 0.351448 Si\n0.043023 0.987865 0.351448 Si\n0.956977 0.308424 0.944842 Si\n0.636417 0.987865 0.944842 Si\n0.127017 0.767174 0.640157 Si\n0.872983 0.513141 0.640157 Si\n0.291665 0.215394 0.507059 N\n0.379524 0.991128 0.975687 N\n0.183856 0.478529 0.294673 N\n0.620476 0.596163 0.611604 N\n0.708335 0.215394 0.923730 N\n0.015441 0.991128 0.611604 N\n0.984559 0.596163 0.975687 N\n0.816144 0.110817 0.294673 N\n",
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"formula_full": "Sr1 Si6 N8",
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}