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{
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{
"id": "mp-3980",
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"structure_string": "Li1 Sb1 F6\n1.0\n4.861978 -2.659839 0.000000\n4.861978 2.659839 0.000000\n3.406862 0.000000 4.371140\nLi Sb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.861366 0.659088 0.239398 F\n0.239398 0.861366 0.659088 F\n0.340912 0.760602 0.138634 F\n0.659088 0.239398 0.861366 F\n0.760602 0.138634 0.340912 F\n0.138634 0.340912 0.760602 F\n",
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{
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"structure_string": "Na1 W2 Br6 O2\n1.0\n1.937122 9.006063 0.000000\n-1.937122 9.006063 0.000000\n0.000000 6.929523 8.888499\nNa W Br O\n1 2 6 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000673 0.000673 0.174139 W\n0.999327 0.999327 0.825861 W\n0.874447 0.874447 0.462435 Br\n0.128506 0.128506 0.870429 Br\n0.130606 0.130606 0.201622 Br\n0.125553 0.125553 0.537565 Br\n0.869394 0.869394 0.798378 Br\n0.871494 0.871494 0.129571 Br\n0.501252 0.501252 0.828554 O\n0.498748 0.498748 0.171446 O\n",
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"formula_full": "Na1 W2 Br6 O2",
"formula_reduced": "NaW2(Br3O)2",
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"spacegroup": 12
},
{
"id": "mp-1224912",
"created_at": "2022-09-04T14:39:11.900811Z",
"structure_string": "Fe4 Si4 W4\n1.0\n2.409757 -4.140393 0.000000\n2.409757 4.140393 0.000000\n0.000000 0.000000 7.549379\nFe Si W\n4 4 4\ndirect\n0.998173 0.001827 0.258522 Fe\n0.998173 0.001827 0.741478 Fe\n0.830092 0.653683 0.000000 Fe\n0.346317 0.169908 0.000000 Fe\n0.835354 0.164646 0.000000 Si\n0.167351 0.338206 0.500000 Si\n0.661794 0.832649 0.500000 Si\n0.167276 0.832724 0.500000 Si\n0.332036 0.667964 0.189075 W\n0.665640 0.334360 0.319600 W\n0.665640 0.334360 0.680400 W\n0.332036 0.667964 0.810925 W\n",
"nsites": 12,
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"elements": [
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"Si",
"W"
],
"chemical_system": "Fe-Si-W",
"density": 11.80635337104333,
"density_atomic": 0.07965723097274785,
"volume": 150.6454574614251,
"volume_molar": 7.560067914060785,
"formula_full": "Fe4 Si4 W4",
"formula_reduced": "FeSiW",
"formula_anonymous": "ABC",
"energy": -110.01223146,
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"updated_at": "2021-11-28T01:34:33.753000Z",
"spacegroup": 38
},
{
"id": "mp-1197327",
"created_at": "2022-09-04T14:39:11.906077Z",
"structure_string": "Sc4 P8 N4 O32\n1.0\n5.461757 0.000000 0.000000\n0.000000 8.369771 0.000000\n-0.272564 0.000000 17.244420\nSc P N O\n4 8 4 32\ndirect\n0.274844 0.473028 0.640188 Sc\n0.725156 0.973028 0.859812 Sc\n0.725156 0.526972 0.359812 Sc\n0.274844 0.026972 0.140188 Sc\n0.757662 0.662649 0.553899 P\n0.242338 0.162649 0.946101 P\n0.242338 0.337351 0.446101 P\n0.757662 0.837351 0.053899 P\n0.212163 0.724706 0.805644 P\n0.787837 0.224706 0.694356 P\n0.787837 0.275294 0.194356 P\n0.212163 0.775294 0.305644 P\n0.778623 0.949595 0.615992 N\n0.221377 0.449595 0.884008 N\n0.221377 0.050405 0.384008 N\n0.778623 0.550405 0.115992 N\n0.994609 0.617173 0.593067 O\n0.005391 0.117173 0.906933 O\n0.005391 0.382827 0.406933 O\n0.994609 0.882827 0.093067 O\n0.734477 0.640384 0.467688 O\n0.265523 0.140384 0.032312 O\n0.265523 0.359616 0.532312 O\n0.734477 0.859616 0.967688 O\n0.529348 0.639533 0.600103 O\n0.470652 0.139533 0.899897 O\n0.470652 0.360467 0.399897 O\n0.529348 0.860467 0.100103 O\n0.218473 0.380226 0.950492 O\n0.781527 0.880226 0.549508 O\n0.781527 0.619774 0.049508 O\n0.218473 0.119774 0.450492 O\n0.244602 0.602882 0.743051 O\n0.755398 0.102882 0.756949 O\n0.755398 0.397118 0.256949 O\n0.244602 0.897118 0.243051 O\n0.428519 0.827965 0.825395 O\n0.571481 0.327965 0.674605 O\n0.571481 0.172035 0.174605 O\n0.428519 0.672035 0.325395 O\n0.963011 0.798047 0.813724 O\n0.036989 0.298047 0.686276 O\n0.036989 0.201953 0.186276 O\n0.963011 0.701953 0.313724 O\n0.211000 0.600215 0.894456 O\n0.789000 0.100215 0.605544 O\n0.789000 0.399785 0.105544 O\n0.211000 0.899785 0.394456 O\n",
"nsites": 48,
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"elements": [
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"P",
"N",
"O"
],
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"density": 2.097243003914052,
"density_atomic": 0.060890101199888816,
"volume": 788.305472550071,
"volume_molar": 9.89018024494759,
"formula_full": "Sc4 P8 N4 O32",
"formula_reduced": "ScP2NO8",
"formula_anonymous": "ABC2D8",
"energy": -377.74047999,
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"updated_at": "2021-11-28T01:34:39.070000Z",
"spacegroup": 14
},
{
"id": "mp-1179922",
"created_at": "2022-09-04T14:39:11.907926Z",
"structure_string": "Pt4 N8 O16\n1.0\n4.929741 0.000000 0.000000\n0.000000 8.729685 0.000000\n0.000000 4.144204 15.603594\nPt N O\n4 8 16\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.766832 0.879347 0.562087 N\n0.266832 0.620653 0.437913 N\n0.233168 0.120653 0.437913 N\n0.733168 0.379347 0.562087 N\n0.234089 0.554854 0.064993 N\n0.734089 0.945146 0.935007 N\n0.765911 0.445146 0.935007 N\n0.265911 0.054854 0.064993 N\n0.441545 0.699357 0.398196 O\n0.941545 0.800643 0.601804 O\n0.558455 0.300643 0.601804 O\n0.058455 0.199357 0.398196 O\n0.560723 0.907169 0.893669 O\n0.060723 0.592831 0.106331 O\n0.439277 0.092831 0.106331 O\n0.939277 0.407169 0.893669 O\n0.890050 0.877972 0.260270 O\n0.390050 0.622028 0.739730 O\n0.109950 0.122028 0.739730 O\n0.609950 0.377972 0.260270 O\n0.254967 0.711223 0.771591 O\n0.754967 0.788777 0.228409 O\n0.745033 0.288777 0.228409 O\n0.245033 0.211223 0.771591 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density_atomic": 0.04169756688066846,
"volume": 671.5020106600313,
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"formula_full": "Pt4 N8 O16",
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"energy": -167.11632269999998,
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},
{
"id": "mp-532802",
"created_at": "2022-09-04T14:39:11.920731Z",
"structure_string": "Na8 Sr4 Nd8 Ti20 O60\n1.0\n5.565160 0.012280 0.000000\n0.012258 5.494740 0.000000\n0.000000 0.000000 38.711929\nNa Sr Nd Ti O\n8 4 8 20 60\ndirect\n0.520433 0.995654 0.650000 Na\n0.522584 0.996028 0.451211 Na\n0.522584 0.996028 0.848789 Na\n0.974200 0.503716 0.150000 Na\n0.978342 0.496852 0.550609 Na\n0.978342 0.496852 0.749391 Na\n0.976281 0.500800 0.351239 Na\n0.976281 0.500800 0.948761 Na\n0.008190 0.493488 0.049251 Sr\n0.008190 0.493488 0.250749 Sr\n0.502656 0.998267 0.049169 Sr\n0.502656 0.998267 0.250831 Sr\n0.055247 0.486965 0.451125 Nd\n0.054520 0.487649 0.650000 Nd\n0.055247 0.486965 0.848875 Nd\n0.453969 0.991951 0.351626 Nd\n0.462587 0.995724 0.150000 Nd\n0.444712 0.987711 0.550618 Nd\n0.444712 0.987711 0.749382 Nd\n0.453969 0.991951 0.948374 Nd\n0.981188 0.000902 0.997762 Ti\n0.984684 0.000567 0.199590 Ti\n0.989944 0.982798 0.400971 Ti\n0.981188 0.000902 0.302238 Ti\n0.984854 0.982369 0.501562 Ti\n0.984854 0.982369 0.798438 Ti\n0.984576 0.982609 0.599701 Ti\n0.984576 0.982609 0.700299 Ti\n0.989944 0.982798 0.899029 Ti\n0.491188 0.494813 0.100174 Ti\n0.490133 0.493129 0.302058 Ti\n0.513717 0.482235 0.500388 Ti\n0.515118 0.484519 0.897814 Ti\n0.490133 0.493129 0.997942 Ti\n0.513354 0.482303 0.699091 Ti\n0.491188 0.494813 0.199826 Ti\n0.513354 0.482303 0.600909 Ti\n0.515118 0.484519 0.402186 Ti\n0.513717 0.482235 0.799612 Ti\n0.984684 0.000567 0.100410 Ti\n0.998855 0.951523 0.049104 O\n0.998855 0.951523 0.250896 O\n0.985196 0.925939 0.451191 O\n0.984019 0.926099 0.650000 O\n0.985196 0.925939 0.848809 O\n0.244890 0.740654 0.194192 O\n0.244890 0.740654 0.105808 O\n0.241322 0.739212 0.307793 O\n0.214552 0.726957 0.507930 O\n0.214071 0.726915 0.593271 O\n0.214071 0.726915 0.706730 O\n0.218332 0.727213 0.394555 O\n0.214552 0.726957 0.792070 O\n0.241322 0.739212 0.992207 O\n0.218332 0.727213 0.905445 O\n0.276081 0.230697 0.095156 O\n0.274879 0.231049 0.296759 O\n0.274879 0.231049 0.003241 O\n0.289059 0.227214 0.493885 O\n0.288535 0.227144 0.692739 O\n0.276081 0.230697 0.204845 O\n0.290926 0.226482 0.408393 O\n0.290926 0.226482 0.891607 O\n0.288535 0.227144 0.607261 O\n0.289059 0.227214 0.806115 O\n0.515177 0.430019 0.351987 O\n0.510801 0.434014 0.150000 O\n0.518415 0.425861 0.550598 O\n0.518415 0.425861 0.749402 O\n0.515177 0.430019 0.948013 O\n0.503191 0.544287 0.049088 O\n0.503191 0.544287 0.250912 O\n0.485412 0.572262 0.650000 O\n0.486845 0.572357 0.451214 O\n0.486845 0.572357 0.848786 O\n0.728388 0.777950 0.106899 O\n0.728388 0.777950 0.193101 O\n0.725322 0.779745 0.308608 O\n0.710356 0.798124 0.393404 O\n0.706902 0.798292 0.508883 O\n0.706546 0.798164 0.592341 O\n0.706546 0.798164 0.707659 O\n0.706902 0.798292 0.791117 O\n0.725322 0.779745 0.991392 O\n0.710356 0.798124 0.906596 O\n0.770497 0.266955 0.094765 O\n0.769247 0.268061 0.004128 O\n0.770497 0.266955 0.205235 O\n0.769247 0.268061 0.295872 O\n0.798010 0.298708 0.409063 O\n0.795579 0.298151 0.691698 O\n0.796124 0.298003 0.492848 O\n0.795579 0.298151 0.608302 O\n0.798010 0.298708 0.890937 O\n0.796124 0.298003 0.807152 O\n0.023007 0.057723 0.150000 O\n0.019339 0.066877 0.351751 O\n0.015137 0.072720 0.550597 O\n0.015137 0.072720 0.749403 O\n0.019339 0.066877 0.948249 O\n",
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"volume_molar": 7.128831987354222,
"formula_full": "Na8 Sr4 Nd8 Ti20 O60",
"formula_reduced": "Na2SrNd2Ti5O15",
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"energy": -853.9380530099999,
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"spacegroup": 6
},
{
"id": "mp-9741",
"created_at": "2022-09-04T14:39:11.926373Z",
"structure_string": "Na3 Cd2 Ir1 O6\n1.0\n4.997902 2.897318 0.000000\n-4.997902 2.897318 0.000000\n0.000000 1.993904 5.382370\nNa Cd Ir O\n3 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.164420 0.835580 0.500000 Na\n0.835580 0.164420 0.500000 Na\n0.332600 0.667400 0.000000 Cd\n0.667400 0.332600 0.000000 Cd\n0.000000 0.000000 0.000000 Ir\n0.218707 0.218707 0.204779 O\n0.781293 0.781293 0.795221 O\n0.640935 0.929754 0.214669 O\n0.070246 0.359065 0.785331 O\n0.929754 0.640935 0.214669 O\n0.359065 0.070246 0.785331 O\n",
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],
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"volume": 155.87894057691855,
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"formula_full": "Na3 Cd2 Ir1 O6",
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{
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"structure_string": "Zr2 Se1 N2\n1.0\n1.838498 -3.184372 0.000000\n1.838498 3.184372 0.000000\n0.000000 0.000000 6.706933\nZr Se N\n2 1 2\ndirect\n0.666667 0.333333 0.695655 Zr\n0.333333 0.666667 0.304345 Zr\n0.000000 0.000000 0.000000 Se\n0.666667 0.333333 0.368203 N\n0.333333 0.666667 0.631797 N\n",
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{
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