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{
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"structure_string": "Yb3 Tc1\n1.0\n-2.415111 2.415111 4.232235\n2.415111 -2.415111 4.232235\n2.415111 2.415111 -4.232235\nYb Tc\n3 1\ndirect\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Tc\n",
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{
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"spacegroup": 14
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{
"id": "mp-1110829",
"created_at": "2022-09-04T14:39:37.159650Z",
"structure_string": "K2 Na1 Sb1 F6\n1.0\n0.000000 4.475435 4.475435\n4.475435 0.000000 4.475435\n4.475435 4.475435 0.000000\nK Na Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.754522 0.245478 0.245478 F\n0.245478 0.245478 0.754522 F\n0.245478 0.754522 0.754522 F\n0.245478 0.754522 0.245478 F\n0.754522 0.245478 0.754522 F\n0.754522 0.754522 0.245478 F\n",
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"volume": 179.2816157121059,
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"formula_full": "K2 Na1 Sb1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -47.8458945,
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"spacegroup": 225
},
{
"id": "mp-1190848",
"created_at": "2022-09-04T14:39:37.163935Z",
"structure_string": "Na2 H8 C4 I2 N4 O4\n1.0\n10.434345 0.000000 0.000000\n0.000000 4.877055 0.000000\n-0.763708 0.000000 7.586064\nNa H C I N O\n2 8 4 2 4 4\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.338371 0.369568 0.178410 H\n0.661629 0.869568 0.321590 H\n0.661629 0.630432 0.821590 H\n0.338371 0.130432 0.678410 H\n0.351251 0.094076 0.284648 H\n0.648749 0.594076 0.215352 H\n0.648749 0.905924 0.715352 H\n0.351251 0.405924 0.784648 H\n0.192540 0.711758 0.475720 C\n0.807460 0.211758 0.024280 C\n0.807460 0.288242 0.524280 C\n0.192540 0.788242 0.975720 C\n0.000000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.294443 0.810258 0.463975 N\n0.705557 0.310258 0.036025 N\n0.705557 0.189742 0.536025 N\n0.294443 0.689742 0.963975 N\n0.401369 0.239069 0.233371 O\n0.598631 0.739069 0.266629 O\n0.598631 0.760931 0.766629 O\n0.401369 0.260931 0.733371 O\n",
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],
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"formula_full": "Na2 H8 C4 I2 N4 O4",
"formula_reduced": "NaH4C2I(NO)2",
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"updated_at": "2021-11-28T01:34:42.029000Z",
"spacegroup": 14
},
{
"id": "mp-1021277",
"created_at": "2022-09-04T14:39:37.167592Z",
"structure_string": "Li2 Mg12 Sb2\n1.0\n5.081773 0.000000 0.000000\n0.000000 6.429496 0.000000\n0.000000 0.000000 11.035660\nLi Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.334458 Li\n0.000000 0.000000 0.834458 Li\n0.000000 0.245147 0.080740 Mg\n0.000000 0.754853 0.080740 Mg\n0.000000 0.500000 0.834772 Mg\n0.500000 0.248600 0.915761 Mg\n0.500000 0.751400 0.915761 Mg\n0.500000 0.500000 0.667032 Mg\n0.000000 0.745147 0.580740 Mg\n0.000000 0.254853 0.580740 Mg\n0.000000 0.000000 0.334772 Mg\n0.500000 0.748600 0.415761 Mg\n0.500000 0.251400 0.415761 Mg\n0.500000 0.000000 0.167032 Mg\n0.500000 0.500000 0.170737 Sb\n0.500000 0.000000 0.670737 Sb\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Li-Mg-Sb",
"density": 2.528599114360673,
"density_atomic": 0.04437409195334192,
"volume": 360.5707586495187,
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"formula_full": "Li2 Mg12 Sb2",
"formula_reduced": "LiMg6Sb",
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"energy": -33.24742474,
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"spacegroup": 38
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{
"id": "mp-1101496",
"created_at": "2022-09-04T14:39:37.168800Z",
"structure_string": "Ni4 P12 O36\n1.0\n9.446466 0.000000 0.000000\n-3.019805 8.960280 0.000000\n-2.527491 -4.336388 8.402796\nNi P O\n4 12 36\ndirect\n0.744655 0.225153 0.276958 Ni\n0.907573 0.708828 0.788261 Ni\n0.255345 0.774847 0.723042 Ni\n0.092427 0.291172 0.211739 Ni\n0.300899 0.434061 0.592349 P\n0.049688 0.782930 0.162856 P\n0.570964 0.339676 0.709718 P\n0.997576 0.394752 0.644731 P\n0.511681 0.153912 0.902323 P\n0.812787 0.906850 0.076179 P\n0.187213 0.093150 0.923821 P\n0.002424 0.605248 0.355269 P\n0.699101 0.565939 0.407651 P\n0.488319 0.846088 0.097677 P\n0.429036 0.660324 0.290282 P\n0.950312 0.217070 0.837144 P\n0.360161 0.811011 0.948093 O\n0.784646 0.074799 0.718631 O\n0.270267 0.515952 0.245041 O\n0.589933 0.303982 0.860685 O\n0.004686 0.625951 0.199101 O\n0.848436 0.258959 0.500933 O\n0.995314 0.374049 0.800899 O\n0.572974 0.604341 0.297084 O\n0.364536 0.620599 0.655272 O\n0.819282 0.854978 0.916821 O\n0.746910 0.671915 0.580714 O\n0.427026 0.395659 0.702916 O\n0.215354 0.925201 0.281369 O\n0.151564 0.741041 0.499067 O\n0.635464 0.379401 0.344728 O\n0.960566 0.280252 0.004882 O\n0.561764 0.014086 0.239930 O\n0.880250 0.092850 0.186342 O\n0.639839 0.188989 0.051907 O\n0.964490 0.423619 0.314607 O\n0.438236 0.985914 0.760070 O\n0.035510 0.576381 0.685393 O\n0.153011 0.362570 0.640081 O\n0.180718 0.145022 0.083179 O\n0.902750 0.829295 0.174696 O\n0.729733 0.484048 0.754959 O\n0.480323 0.813216 0.443205 O\n0.368132 0.193739 0.941195 O\n0.410067 0.696018 0.139315 O\n0.846989 0.637430 0.359919 O\n0.631868 0.806261 0.058805 O\n0.253090 0.328085 0.419286 O\n0.097250 0.170705 0.825304 O\n0.119750 0.907150 0.813658 O\n0.519677 0.186784 0.556795 O\n0.039434 0.719748 0.995118 O\n",
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{
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"structure_string": "Sc2 Al1 Pt1\n1.0\n-5.205466 5.595926 7.936585\n5.205466 -5.595926 7.936585\n5.205466 5.595926 -7.936585\nSc Al Pt\n2 1 1\ndirect\n0.000000 0.269326 0.269326 Sc\n0.000000 0.730674 0.730674 Sc\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Pt\n",
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{
"id": "mp-1195172",
"created_at": "2022-09-04T14:39:37.181927Z",
"structure_string": "Rb2 Sb4 P2 S4 O24\n1.0\n5.245708 0.000000 0.000000\n0.461179 8.190047 0.000000\n0.510390 1.794833 12.981606\nRb Sb P S O\n2 4 2 4 24\ndirect\n0.724372 0.335029 0.647160 Rb\n0.275628 0.664971 0.352840 Rb\n0.780344 0.239096 0.963381 Sb\n0.219656 0.760904 0.036619 Sb\n0.187560 0.803748 0.675983 Sb\n0.812440 0.196252 0.324017 Sb\n0.265877 0.468879 0.860374 P\n0.734123 0.531121 0.139626 P\n0.741000 0.790377 0.528063 S\n0.259000 0.209623 0.471937 S\n0.708897 0.891370 0.843154 S\n0.291103 0.108630 0.156846 S\n0.768364 0.788829 0.416768 O\n0.231636 0.211171 0.583232 O\n0.746361 0.952560 0.562249 O\n0.253639 0.047440 0.437751 O\n0.504950 0.701526 0.568533 O\n0.495050 0.298474 0.431467 O\n0.968423 0.680121 0.578698 O\n0.031577 0.319879 0.421302 O\n0.435615 0.895290 0.817251 O\n0.564385 0.104710 0.182749 O\n0.818655 0.055613 0.816125 O\n0.181345 0.944387 0.183875 O\n0.734573 0.831824 0.955142 O\n0.265427 0.168176 0.044858 O\n0.855259 0.768408 0.783151 O\n0.144741 0.231592 0.216849 O\n0.249283 0.567208 0.951636 O\n0.750717 0.432792 0.048364 O\n0.512304 0.354633 0.864056 O\n0.487696 0.645367 0.135944 O\n0.972871 0.634657 0.140012 O\n0.027129 0.365343 0.859988 O\n0.285785 0.574489 0.752710 O\n0.714215 0.425511 0.247290 O\n",
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{
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"structure_string": "Sb4 Te4 I12 F24\n1.0\n10.910174 0.000000 0.000000\n0.000000 8.706612 0.000000\n0.000000 2.270638 13.229993\nSb Te I F\n4 4 12 24\ndirect\n0.223505 0.684013 0.422162 Sb\n0.776495 0.315987 0.577838 Sb\n0.276495 0.684013 0.922162 Sb\n0.723505 0.315987 0.077838 Sb\n0.323771 0.317653 0.195765 Te\n0.823771 0.682347 0.304235 Te\n0.176229 0.317653 0.695765 Te\n0.676229 0.682347 0.804235 Te\n0.046639 0.220617 0.866263 I\n0.336365 0.064772 0.103178 I\n0.953361 0.779383 0.133737 I\n0.163635 0.064772 0.603178 I\n0.590138 0.719627 0.237758 I\n0.453361 0.220617 0.366263 I\n0.836365 0.935228 0.396822 I\n0.546639 0.779383 0.633737 I\n0.909862 0.719627 0.737758 I\n0.663635 0.935228 0.896822 I\n0.090138 0.280373 0.262242 I\n0.409862 0.280373 0.762242 I\n0.938038 0.389255 0.606665 F\n0.239205 0.479691 0.997073 F\n0.838428 0.260024 0.454290 F\n0.214775 0.619365 0.801199 F\n0.438038 0.610745 0.893335 F\n0.383539 0.757268 0.450876 F\n0.785225 0.380635 0.198801 F\n0.682851 0.113910 0.149872 F\n0.714775 0.380635 0.698801 F\n0.760795 0.520309 0.002927 F\n0.116461 0.757268 0.950876 F\n0.317149 0.886090 0.850128 F\n0.161572 0.739976 0.545710 F\n0.061962 0.610745 0.393335 F\n0.285225 0.619365 0.301199 F\n0.338428 0.739976 0.045710 F\n0.817149 0.113910 0.649872 F\n0.561962 0.389255 0.106665 F\n0.260795 0.479691 0.497073 F\n0.182851 0.886090 0.350128 F\n0.739205 0.520309 0.502927 F\n0.661572 0.260024 0.954290 F\n0.616461 0.242732 0.549124 F\n0.883539 0.242732 0.049124 F\n",
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