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{
"id": "mp-1219657",
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{
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"structure_string": "Ho4 Si12\n1.0\n-3.601168 3.601168 5.383406\n3.601168 -3.601168 5.383406\n3.601168 3.601168 -5.383406\nHo Si\n4 12\ndirect\n0.829571 0.829571 0.000000 Ho\n0.170429 0.170429 0.000000 Ho\n0.250000 0.750000 0.500000 Ho\n0.750000 0.250000 0.500000 Ho\n0.327974 0.000000 0.327974 Si\n0.672026 0.000000 0.672026 Si\n0.000000 0.672026 0.672026 Si\n0.000000 0.327974 0.327974 Si\n0.199862 0.199862 0.627433 Si\n0.572429 0.572429 0.372567 Si\n0.199862 0.572429 0.000000 Si\n0.572429 0.199862 0.000000 Si\n0.800138 0.800138 0.372567 Si\n0.427571 0.427571 0.627433 Si\n0.800138 0.427571 0.000000 Si\n0.427571 0.800138 0.000000 Si\n",
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},
{
"id": "mp-1221351",
"created_at": "2022-09-04T14:40:12.245419Z",
"structure_string": "Na2 Mg1 Zn5 As6 O24\n1.0\n6.187541 6.117789 0.000000\n-6.187541 6.117789 0.000000\n0.000000 2.701547 6.349420\nNa Mg Zn As O\n2 1 5 6 24\ndirect\n0.009411 0.990589 0.500000 Na\n0.990658 0.009342 0.000000 Na\n0.717223 0.282777 0.500000 Mg\n0.049941 0.367225 0.628184 Zn\n0.632775 0.950059 0.371816 Zn\n0.949178 0.632436 0.872191 Zn\n0.367564 0.050822 0.127809 Zn\n0.283562 0.716438 0.000000 Zn\n0.889507 0.662183 0.364970 As\n0.337817 0.110493 0.635030 As\n0.110412 0.338735 0.135490 As\n0.661265 0.889588 0.864510 As\n0.311355 0.688645 0.500000 As\n0.689255 0.310745 0.000000 As\n0.978826 0.599974 0.566229 O\n0.400026 0.021174 0.433771 O\n0.021765 0.400228 0.933826 O\n0.599772 0.978235 0.066174 O\n0.197814 0.732215 0.725398 O\n0.267785 0.802186 0.274602 O\n0.801264 0.268101 0.774127 O\n0.731899 0.198736 0.225873 O\n0.277050 0.487429 0.516564 O\n0.512571 0.722950 0.483436 O\n0.723179 0.512267 0.983589 O\n0.487733 0.276821 0.016411 O\n0.142265 0.150979 0.654248 O\n0.849021 0.857735 0.345752 O\n0.856804 0.848576 0.845550 O\n0.151424 0.143196 0.154450 O\n0.973452 0.328158 0.376417 O\n0.671842 0.026548 0.623583 O\n0.025627 0.671433 0.123141 O\n0.328567 0.974373 0.876859 O\n0.723688 0.533089 0.413869 O\n0.466911 0.276312 0.586131 O\n0.278329 0.467538 0.084276 O\n0.532462 0.721671 0.915724 O\n",
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],
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"formula_full": "Na2 Mg1 Zn5 As6 O24",
"formula_reduced": "Na2MgZn5(AsO4)6",
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"spacegroup": 5
},
{
"id": "mp-19335",
"created_at": "2022-09-04T14:39:58.854531Z",
"structure_string": "K2 Cr6 O16\n1.0\n5.220520 0.055439 0.342562\n2.237510 4.717038 0.342563\n-0.176595 -0.113001 15.727025\nK Cr O\n2 6 16\ndirect\n0.000002 0.000003 0.000005 K\n0.000005 0.000002 0.499995 K\n0.999994 0.999999 0.250001 Cr\n0.999996 0.999993 0.750000 Cr\n0.366734 0.366740 0.647568 Cr\n0.633266 0.633266 0.352419 Cr\n0.633266 0.633262 0.852453 Cr\n0.366740 0.366737 0.147564 Cr\n0.220469 0.220464 0.218833 O\n0.220476 0.220478 0.718833 O\n0.779525 0.779525 0.281160 O\n0.779525 0.779522 0.781173 O\n0.688159 0.688158 0.448937 O\n0.688154 0.688153 0.948940 O\n0.311846 0.311845 0.051065 O\n0.311843 0.311844 0.551058 O\n0.778765 0.276557 0.340019 O\n0.778769 0.276548 0.840026 O\n0.723451 0.221236 0.159972 O\n0.723446 0.221231 0.659981 O\n0.221232 0.723457 0.159972 O\n0.221234 0.723444 0.659981 O\n0.276557 0.778767 0.340019 O\n0.276547 0.778767 0.840026 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cr-K-O",
"density": 2.781680977060557,
"density_atomic": 0.062219565691643525,
"volume": 385.7307541962375,
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"formula_full": "K2 Cr6 O16",
"formula_reduced": "KCr3O8",
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"energy": -185.97555663,
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"updated_at": "2021-11-28T01:34:52.342000Z",
"spacegroup": 12
},
{
"id": "mp-720800",
"created_at": "2022-09-04T14:40:18.369034Z",
"structure_string": "Mo24 P2 H48 C12 N6 O80\n1.0\n9.794909 -8.387792 0.000000\n9.794909 8.387792 0.000000\n2.612090 0.000000 12.628234\nMo P H C N O\n24 2 48 12 6 80\ndirect\n0.698168 0.921458 0.921458 Mo\n0.921458 0.698168 0.921458 Mo\n0.921458 0.921458 0.698168 Mo\n0.301832 0.078542 0.078542 Mo\n0.078542 0.301832 0.078542 Mo\n0.078542 0.078542 0.301832 Mo\n0.518783 0.950126 0.742508 Mo\n0.742508 0.518783 0.950126 Mo\n0.950126 0.742508 0.518783 Mo\n0.742508 0.950126 0.518783 Mo\n0.518783 0.742508 0.950126 Mo\n0.950126 0.518783 0.742508 Mo\n0.481217 0.049874 0.257492 Mo\n0.257492 0.481217 0.049874 Mo\n0.049874 0.257492 0.481217 Mo\n0.257492 0.049874 0.481217 Mo\n0.481217 0.257492 0.049874 Mo\n0.049874 0.481217 0.257492 Mo\n0.547945 0.754712 0.547945 Mo\n0.547945 0.547945 0.754712 Mo\n0.754712 0.547945 0.547945 Mo\n0.452055 0.245288 0.452055 Mo\n0.452055 0.452055 0.245288 Mo\n0.245288 0.452055 0.452055 Mo\n0.734565 0.734565 0.734565 P\n0.265435 0.265435 0.265435 P\n0.290887 0.192108 0.668674 H\n0.668674 0.290887 0.192108 H\n0.192108 0.668674 0.290887 H\n0.668674 0.192108 0.290887 H\n0.290887 0.668674 0.192108 H\n0.192108 0.290887 0.668674 H\n0.709113 0.807892 0.331326 H\n0.331326 0.709113 0.807892 H\n0.807892 0.331326 0.709113 H\n0.331326 0.807892 0.709113 H\n0.709113 0.331326 0.807892 H\n0.807892 0.709113 0.331326 H\n0.127511 0.127511 0.740431 H\n0.740431 0.127511 0.127511 H\n0.127511 0.740431 0.127511 H\n0.872489 0.872489 0.259569 H\n0.259569 0.872489 0.872489 H\n0.872489 0.259569 0.872489 H\n0.216260 0.108987 0.838836 H\n0.838836 0.216260 0.108987 H\n0.108987 0.838836 0.216260 H\n0.838836 0.108987 0.216260 H\n0.216260 0.838836 0.108987 H\n0.108987 0.216260 0.838836 H\n0.783740 0.891013 0.161164 H\n0.161164 0.783740 0.891013 H\n0.891013 0.161164 0.783740 H\n0.161164 0.891013 0.783740 H\n0.783740 0.161164 0.891013 H\n0.891013 0.783740 0.161164 H\n0.346007 0.346007 0.714847 H\n0.714847 0.346007 0.346007 H\n0.346007 0.714847 0.346007 H\n0.653993 0.653993 0.285153 H\n0.285153 0.653993 0.653993 H\n0.653993 0.285153 0.653993 H\n0.240210 0.347389 0.823476 H\n0.823476 0.240210 0.347389 H\n0.347389 0.823476 0.240210 H\n0.823476 0.347389 0.240210 H\n0.240210 0.823476 0.347389 H\n0.347389 0.240210 0.823476 H\n0.759790 0.652611 0.176524 H\n0.176524 0.759790 0.652611 H\n0.652611 0.176524 0.759790 H\n0.176524 0.652611 0.759790 H\n0.759790 0.176524 0.652611 H\n0.652611 0.759790 0.176524 H\n0.167223 0.167223 0.789393 C\n0.789393 0.167223 0.167223 C\n0.167223 0.789393 0.167223 C\n0.832777 0.832777 0.210607 C\n0.210607 0.832777 0.832777 C\n0.832777 0.210607 0.832777 C\n0.297259 0.297259 0.774079 C\n0.774079 0.297259 0.297259 C\n0.297259 0.774079 0.297259 C\n0.702741 0.702741 0.225921 C\n0.225921 0.702741 0.702741 C\n0.702741 0.225921 0.702741 C\n0.237544 0.237544 0.717641 N\n0.717641 0.237544 0.237544 N\n0.237544 0.717641 0.237544 N\n0.762456 0.762456 0.282359 N\n0.282359 0.762456 0.762456 N\n0.762456 0.282359 0.762456 N\n0.712955 0.006522 0.006522 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O\n0.459029 0.459029 0.789679 O\n0.789679 0.459029 0.459029 O\n0.540971 0.210321 0.540971 O\n0.540971 0.540971 0.210321 O\n0.210321 0.540971 0.540971 O\n0.654184 0.804982 0.804982 O\n0.804982 0.654184 0.804982 O\n0.804982 0.804982 0.654184 O\n0.345816 0.195018 0.195018 O\n0.195018 0.345816 0.195018 O\n0.195018 0.195018 0.345816 O\n0.673968 0.673968 0.673968 O\n0.326032 0.326032 0.326032 O\n",
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"formula_full": "Mo24 P2 H48 C12 N6 O80",
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},
{
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"structure_string": "Al8 P10 H2 N4 O42\n1.0\n21.886081 0.000000 0.000000\n0.000000 5.153854 0.000000\n0.000000 0.212681 8.397711\nAl P H N O\n8 10 2 4 42\ndirect\n0.662065 0.022540 0.314283 Al\n0.162065 0.977460 0.685717 Al\n0.422879 0.966955 0.963396 Al\n0.922879 0.033045 0.036604 Al\n0.827732 0.468830 0.483616 Al\n0.327732 0.531170 0.516384 Al\n0.585552 0.524535 0.815709 Al\n0.085552 0.475465 0.184291 Al\n0.678248 0.506724 0.524538 P\n0.178248 0.493276 0.475462 P\n0.797858 0.968188 0.243158 P\n0.297858 0.031812 0.756842 P\n0.447179 0.475505 0.752893 P\n0.947179 0.524495 0.247107 P\n0.570278 0.003853 0.024421 P\n0.070278 0.996147 0.975579 P\n0.881975 0.969617 0.672913 P\n0.381975 0.030383 0.327087 P\n0.979718 0.933766 0.633366 H\n0.479718 0.066234 0.366634 H\n0.732783 0.989498 0.809741 N\n0.232783 0.010502 0.190259 N\n0.790017 0.499758 0.927839 N\n0.290017 0.500242 0.072161 N\n0.666923 0.791335 0.470141 O\n0.166923 0.208665 0.529859 O\n0.644553 0.457524 0.683611 O\n0.144553 0.542476 0.316389 O\n0.745968 0.450357 0.549052 O\n0.245968 0.549643 0.450948 O\n0.650981 0.327622 0.397312 O\n0.150981 0.672378 0.602688 O\n0.804286 0.688440 0.307688 O\n0.304286 0.311560 0.692312 O\n0.729970 0.016412 0.199771 O\n0.229970 0.983588 0.800229 O\n0.837667 0.012440 0.093853 O\n0.337667 0.987560 0.906147 O\n0.818619 0.166669 0.364405 O\n0.318619 0.833331 0.635595 O\n0.514721 0.540459 0.713742 O\n0.014721 0.459541 0.286258 O\n0.409127 0.521184 0.601508 O\n0.909127 0.478816 0.398492 O\n0.424298 0.641941 0.890841 O\n0.924298 0.358059 0.109159 O\n0.443866 0.188555 0.805856 O\n0.943866 0.811445 0.194144 O\n0.502546 0.941087 0.043252 O\n0.002546 0.058913 0.956748 O\n0.600230 0.960241 0.189330 O\n0.100230 0.039759 0.810670 O\n0.600496 0.825142 0.901818 O\n0.100496 0.174858 0.098182 O\n0.581079 0.289068 0.970164 O\n0.081079 0.710932 0.029836 O\n0.850540 0.234256 0.650652 O\n0.350540 0.765744 0.349348 O\n0.399181 0.079319 0.153342 O\n0.899181 0.920681 0.846658 O\n0.842101 0.749327 0.614542 O\n0.342101 0.250673 0.385458 O\n0.943677 0.977249 0.569997 O\n0.443677 0.022751 0.430003 O\n0.507835 0.510183 0.321066 O\n0.007835 0.489817 0.678934 O\n",
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