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{
"id": "mp-971853",
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"structure_string": "Zn3 B1\n1.0\n3.700246 0.000000 0.000000\n0.000000 3.700246 0.000000\n0.000000 0.000000 3.700246\nZn B\n3 1\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 B\n",
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{
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"formula_full": "Ca4 Al6 Mo1 O16",
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"updated_at": "2021-11-28T01:34:26.762000Z",
"spacegroup": 82
},
{
"id": "mp-632480",
"created_at": "2022-09-04T14:39:38.112901Z",
"structure_string": "Ag3 S1 I1\n1.0\n4.892054 0.000000 0.000000\n0.110090 4.923947 0.000000\n0.053314 0.003852 5.120505\nAg S I\n3 1 1\ndirect\n0.976820 0.924257 0.069694 Ag\n0.966898 0.427006 0.723156 Ag\n0.539671 0.802641 0.493761 Ag\n0.034169 0.925762 0.567133 S\n0.482443 0.386334 0.078256 I\n",
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"formula_full": "Ag3 S1 I1",
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"updated_at": "2021-11-28T01:34:42.370000Z",
"spacegroup": 1
},
{
"id": "mp-573030",
"created_at": "2022-09-04T14:39:35.753511Z",
"structure_string": "Cs4 Li2 Nb2 S8\n1.0\n7.027654 0.000000 0.000000\n-0.172827 7.455615 0.000000\n-0.447487 -1.227678 9.878537\nCs Li Nb S\n4 2 2 8\ndirect\n0.301443 0.754138 0.006262 Cs\n0.129142 0.201371 0.656876 Cs\n0.870858 0.798629 0.343124 Cs\n0.698557 0.245862 0.993738 Cs\n0.403479 0.677482 0.571485 Li\n0.596521 0.322518 0.428515 Li\n0.783387 0.707690 0.749941 Nb\n0.216613 0.292310 0.250059 Nb\n0.378854 0.062801 0.330534 S\n0.394894 0.553170 0.325179 S\n0.801564 0.747559 0.981099 S\n0.916201 0.299577 0.331236 S\n0.083799 0.700423 0.668764 S\n0.605106 0.446830 0.674821 S\n0.621146 0.937199 0.669466 S\n0.198436 0.252441 0.018901 S\n",
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"elements": [
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"formula_full": "Cs4 Li2 Nb2 S8",
"formula_reduced": "Cs2LiNbS4",
"formula_anonymous": "ABC2D4",
"energy": -84.62345794,
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},
{
"id": "mp-1179504",
"created_at": "2022-09-04T14:39:37.948446Z",
"structure_string": "Si32 C12\n1.0\n5.120482 -0.602226 -0.423763\n-3.303790 12.315009 -2.182750\n0.359678 -1.945269 11.422476\nSi C\n32 12\ndirect\n0.823160 0.946943 0.301798 Si\n0.176840 0.053057 0.698202 Si\n0.422736 0.906363 0.412520 Si\n0.577264 0.093637 0.587480 Si\n0.262195 0.775557 0.624384 Si\n0.737805 0.224443 0.375616 Si\n0.769420 0.751125 0.611208 Si\n0.230580 0.248875 0.388792 Si\n0.227341 0.534655 0.669659 Si\n0.772659 0.465345 0.330341 Si\n0.240235 0.611006 0.422777 Si\n0.759765 0.388994 0.577223 Si\n0.899941 0.757789 0.407987 Si\n0.100059 0.242211 0.592013 Si\n0.059448 0.759591 0.168135 Si\n0.940552 0.240409 0.831865 Si\n0.303055 0.089388 0.912899 Si\n0.696945 0.910612 0.087101 Si\n0.188268 0.864749 0.029933 Si\n0.811732 0.135250 0.970067 Si\n0.703897 0.638919 0.991908 Si\n0.296103 0.361081 0.008092 Si\n0.700296 0.362829 0.931760 Si\n0.299704 0.637171 0.068240 Si\n0.465259 0.426876 0.719360 Si\n0.534741 0.573124 0.280640 Si\n0.054620 0.595677 0.861417 Si\n0.945380 0.404323 0.138583 Si\n0.861307 0.823540 0.831869 Si\n0.138693 0.176460 0.168131 Si\n0.524607 0.920798 0.819617 Si\n0.475393 0.079202 0.180383 Si\n0.051868 0.866200 0.325433 C\n0.948132 0.133800 0.674567 C\n0.265102 0.771192 0.459817 C\n0.734898 0.228808 0.540183 C\n0.380791 0.643996 0.590827 C\n0.619209 0.356004 0.409173 C\n0.217886 0.935121 0.906639 C\n0.782114 0.064879 0.093361 C\n0.919948 0.718510 0.899150 C\n0.080052 0.281490 0.100850 C\n0.701308 0.486507 0.878094 C\n0.298692 0.513493 0.121906 C\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "C-Si",
"density": 2.563814282833018,
"density_atomic": 0.06514218166411645,
"volume": 675.4456003157994,
"volume_molar": 9.24461018369192,
"formula_full": "Si32 C12",
"formula_reduced": "Si8C3",
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},
{
"id": "mp-1247535",
"created_at": "2022-09-04T14:39:37.972372Z",
"structure_string": "Ca10 Zn2 N8\n1.0\n7.821096 0.000000 0.000000\n0.000000 7.524103 0.000000\n0.000000 0.000000 5.902400\nCa Zn N\n10 2 8\ndirect\n0.547122 0.505647 0.243974 Ca\n0.952878 0.505647 0.243974 Ca\n0.547122 0.994353 0.243974 Ca\n0.952878 0.994353 0.243974 Ca\n0.452878 0.494353 0.756026 Ca\n0.047122 0.494353 0.756026 Ca\n0.452878 0.005647 0.756026 Ca\n0.047122 0.005647 0.756026 Ca\n0.750000 0.750000 0.698003 Ca\n0.250000 0.250000 0.301997 Ca\n0.750000 0.250000 0.710335 Zn\n0.250000 0.750000 0.289665 Zn\n0.750000 0.009518 0.921640 N\n0.750000 0.490482 0.921640 N\n0.250000 0.990482 0.078360 N\n0.250000 0.509518 0.078360 N\n0.491676 0.750000 0.490379 N\n0.008324 0.750000 0.490379 N\n0.508324 0.250000 0.509621 N\n0.991676 0.250000 0.509621 N\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ca-N-Zn",
"density": 3.0771521036601754,
"density_atomic": 0.05758097428663464,
"volume": 347.3369502301437,
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"formula_full": "Ca10 Zn2 N8",
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},
{
"id": "mp-1218319",
"created_at": "2022-09-04T14:39:38.053879Z",
"structure_string": "Sr1 Ca3 Zr16 P24 O96\n1.0\n8.933878 0.000091 -0.000042\n-4.466950 2.578978 7.687361\n4.466615 -28.369768 7.687499\nSr Ca Zr P O\n1 3 16 24 96\ndirect\n0.750000 0.250000 0.750000 Sr\n0.999973 -0.000017 0.000001 Ca\n0.250000 0.750000 0.250000 Ca\n0.500027 0.500017 0.499999 Ca\n0.699538 0.738971 0.339908 Zr\n0.949540 0.488994 0.589854 Zr\n0.199448 0.238769 0.839941 Zr\n0.449541 0.988964 0.089906 Zr\n0.050458 0.511035 0.410093 Zr\n0.300551 0.261230 0.660059 Zr\n0.550460 0.011005 0.910145 Zr\n0.800461 0.761028 0.160091 Zr\n0.063597 0.339932 0.212721 Zr\n0.313615 0.089941 0.462717 Zr\n0.563327 0.838695 0.712459 Zr\n0.813411 0.590158 0.962892 Zr\n0.686589 0.909842 0.537108 Zr\n0.936673 0.661305 0.787541 Zr\n0.186385 0.410059 0.037283 Zr\n0.436403 0.160068 0.287279 Zr\n0.394844 0.878419 0.363498 P\n0.644879 0.628235 0.613428 P\n0.895821 0.379545 0.863974 P\n0.144867 0.128437 0.113503 P\n0.014404 0.984071 0.257834 P\n0.264414 0.734084 0.507840 P\n0.513658 0.485215 0.757986 P\n0.764413 0.234123 0.007849 P\n0.893173 0.802758 0.439124 P\n0.144440 0.554334 0.688957 P\n0.393136 0.302773 0.939143 P\n0.643124 0.052759 0.189144 P\n0.355133 0.371563 0.386497 P\n0.604179 0.120455 0.636026 P\n0.855121 0.871765 0.886572 P\n0.105156 0.621581 0.136502 P\n0.735587 0.265877 0.492151 P\n0.986342 0.014785 0.742014 P\n0.235586 0.765916 0.992160 P\n0.485596 0.515929 0.242166 P\n0.856876 0.447241 0.310856 P\n0.106864 0.197227 0.560857 P\n0.355560 0.945666 0.811043 P\n0.606827 0.697242 0.060876 P\n0.080816 0.350748 0.565813 O\n0.331827 0.100669 0.815632 O\n0.580836 0.850798 0.065816 O\n0.830862 0.600818 0.315814 O\n0.766532 0.287101 0.629019 O\n0.017132 0.037972 0.878754 O\n0.267069 0.787856 0.128758 O\n0.517058 0.537845 0.378756 O\n0.797831 0.381965 0.534573 O\n0.046997 0.131957 0.784383 O\n0.297901 0.882064 0.034570 O\n0.547855 0.632079 0.284574 O\n0.669138 0.899182 0.184186 O\n0.919164 0.649202 0.434184 O\n0.168173 0.399331 0.684368 O\n0.419184 0.149252 0.934187 O\n0.982942 0.962155 0.121244 O\n0.232931 0.712144 0.371242 O\n0.482868 0.462028 0.621246 O\n0.733468 0.212899 0.870981 O\n0.952145 0.867921 0.215426 O\n0.202099 0.617936 0.465430 O\n0.453003 0.368043 0.715617 O\n0.702169 0.118035 0.965427 O\n0.845057 0.831964 0.394932 O\n0.095376 0.581875 0.644678 O\n0.345079 0.331902 0.894928 O\n0.595043 0.081919 0.144936 O\n0.559554 0.864338 0.362533 O\n0.809568 0.614081 0.612493 O\n0.059776 0.364087 0.862745 O\n0.309573 0.114361 0.112533 O\n0.878999 0.927628 0.299260 O\n0.129005 0.677654 0.549256 O\n0.377937 0.427290 0.799290 O\n0.628982 0.177583 0.049264 O\n0.904957 0.418081 0.355064 O\n0.154921 0.168098 0.605072 O\n0.404624 0.918125 0.855322 O\n0.654943 0.668036 0.105068 O\n0.190427 0.385639 0.387467 O\n0.440224 0.135913 0.637255 O\n0.690432 0.885919 0.887507 O\n0.940446 0.635662 0.137467 O\n0.871018 0.322417 0.450736 O\n0.122063 0.072710 0.700710 O\n0.370995 0.822346 0.950744 O\n0.621001 0.572372 0.200740 O\n0.359733 0.315042 0.433507 O\n0.605757 0.058912 0.682348 O\n0.859758 0.815272 0.933586 O\n0.109762 0.565063 0.183506 O\n0.569849 0.267010 0.481561 O\n0.819256 0.010573 0.730810 O\n0.069905 0.767075 0.981574 O\n0.319843 0.516992 0.231560 O\n0.006093 0.476511 0.272066 O\n0.256138 0.226498 0.522071 O\n0.501798 0.969270 0.772060 O\n0.756099 0.726615 0.022117 O\n0.390238 0.934937 0.316494 O\n0.640242 0.684728 0.566414 O\n0.894243 0.441088 0.817652 O\n0.140267 0.184958 0.066493 O\n0.180157 0.983008 0.268440 O\n0.430095 0.732925 0.518426 O\n0.680744 0.489427 0.769190 O\n0.930151 0.232990 0.018439 O\n0.743901 0.773385 0.477883 O\n0.998202 0.530730 0.727940 O\n0.243862 0.273502 0.977929 O\n0.493907 0.023489 0.227934 O\n0.146423 0.258615 0.151915 O\n0.396429 0.008594 0.401918 O\n0.646683 0.758225 0.651695 O\n0.896680 0.508561 0.902578 O\n0.056965 0.161874 0.248619 O\n0.306934 0.911880 0.498628 O\n0.555208 0.661874 0.748586 O\n0.806902 0.411858 0.998673 O\n0.809735 0.208420 0.202087 O\n0.059723 0.958431 0.452088 O\n0.311117 0.708876 0.701630 O\n0.559670 0.458464 0.952089 O\n0.603320 0.991439 0.597422 O\n0.853317 0.741775 0.848305 O\n0.103571 0.491406 0.098082 O\n0.353577 0.241385 0.348085 O\n0.693098 0.088142 0.501327 O\n0.944792 0.838126 0.751414 O\n0.193066 0.588120 0.001372 O\n0.443035 0.338126 0.251381 O\n0.940330 0.041536 0.547911 O\n0.188883 0.791124 0.798370 O\n0.440277 0.541569 0.047912 O\n0.690265 0.291580 0.297913 O\n",
"nsites": 140,
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"elements": [
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"volume_molar": 9.142903899599531,
"formula_full": "Sr1 Ca3 Zr16 P24 O96",
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},
{
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