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{
"id": "mp-1197189",
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"structure_string": "Gd2 H4 I6 O20\n1.0\n6.692138 0.000000 0.000000\n0.000000 7.391273 0.000000\n0.000000 3.440681 9.511802\nGd H I O\n2 4 6 20\ndirect\n0.655141 0.260692 0.309232 Gd\n0.155141 0.739308 0.690768 Gd\n0.970102 0.289280 0.916919 H\n0.470102 0.710720 0.083081 H\n0.872660 0.098028 0.018017 H\n0.372660 0.901972 0.981983 H\n0.634177 0.661604 0.464917 I\n0.134177 0.338396 0.535083 I\n0.496521 0.359755 0.913062 I\n0.996521 0.640245 0.086938 I\n0.183263 0.025554 0.280063 I\n0.683263 0.974446 0.719937 I\n0.522743 0.537756 0.352844 O\n0.022743 0.462244 0.647156 O\n0.439953 0.590295 0.602305 O\n0.939953 0.409705 0.397695 O\n0.561544 0.908916 0.362851 O\n0.061544 0.091084 0.637149 O\n0.482612 0.236776 0.104309 O\n0.982612 0.763224 0.895691 O\n0.441296 0.160482 0.852164 O\n0.941296 0.839518 0.147836 O\n0.301945 0.199616 0.352324 O\n0.801945 0.800384 0.647676 O\n0.611335 0.161503 0.556733 O\n0.111335 0.838497 0.443267 O\n0.743346 0.532841 0.105205 O\n0.243346 0.467159 0.894795 O\n0.948042 0.157448 0.231650 O\n0.448042 0.842552 0.768350 O\n0.851559 0.207354 0.930442 O\n0.351559 0.792646 0.069558 O\n",
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{
"id": "mp-1225073",
"created_at": "2022-09-04T14:47:45.011592Z",
"structure_string": "Ga6 Ag1 Sb7 Te8 Cl24\n1.0\n11.976259 0.000000 0.000000\n-2.332587 12.232931 0.000000\n-4.667769 -5.794593 10.289377\nGa Ag Sb Te Cl\n6 1 7 8 24\ndirect\n0.970793 0.791727 0.210882 Ga\n0.029811 0.207797 0.786769 Ga\n0.621704 0.335936 0.759394 Ga\n0.379975 0.666195 0.240448 Ga\n0.080624 0.285776 0.387562 Ga\n0.919549 0.714086 0.612650 Ga\n0.020434 0.475584 0.026296 Ag\n0.647102 0.729041 0.908310 Sb\n0.354330 0.270409 0.092439 Sb\n0.500024 0.999771 0.999923 Sb\n0.645223 0.960243 0.745036 Sb\n0.354437 0.039482 0.255151 Sb\n0.293896 0.698646 0.636663 Sb\n0.706155 0.301734 0.363967 Sb\n0.398091 0.966205 0.724778 Te\n0.601772 0.033895 0.275167 Te\n0.536409 0.690418 0.638908 Te\n0.463779 0.309592 0.361512 Te\n0.757037 0.995863 0.007195 Te\n0.242708 0.003833 0.992860 Te\n0.607720 0.285132 0.111584 Te\n0.392636 0.715023 0.888728 Te\n0.121929 0.163098 0.239117 Cl\n0.878058 0.837174 0.760859 Cl\n0.271367 0.414706 0.563362 Cl\n0.728623 0.585300 0.436662 Cl\n0.967374 0.793644 0.036979 Cl\n0.032167 0.209339 0.963390 Cl\n0.955781 0.176535 0.430188 Cl\n0.044100 0.823512 0.569909 Cl\n0.523148 0.425898 0.859905 Cl\n0.477114 0.573653 0.140393 Cl\n0.942520 0.597464 0.181131 Cl\n0.056261 0.403989 0.827134 Cl\n0.150069 0.930042 0.385921 Cl\n0.849743 0.069358 0.614004 Cl\n0.751546 0.276422 0.884408 Cl\n0.247806 0.722880 0.115889 Cl\n0.730541 0.465444 0.721646 Cl\n0.266289 0.534085 0.274602 Cl\n0.978839 0.392902 0.314677 Cl\n0.021365 0.606977 0.685179 Cl\n0.485127 0.159117 0.576099 Cl\n0.515376 0.840930 0.425019 Cl\n0.791525 0.818981 0.209474 Cl\n0.208621 0.180065 0.790330 Cl\n",
"nsites": 46,
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"elements": [
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],
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"density_atomic": 0.030515257994466555,
"volume": 1507.442604887737,
"volume_molar": 19.73485120490221,
"formula_full": "Ga6 Ag1 Sb7 Te8 Cl24",
"formula_reduced": "Ga6AgSb7(TeCl3)8",
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"energy": -173.31135845,
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"updated_at": "2021-11-28T01:38:22.265000Z",
"spacegroup": 1
},
{
"id": "mp-1208585",
"created_at": "2022-09-04T14:47:45.014683Z",
"structure_string": "U2 Mn2 O6 F12\n1.0\n3.669827 5.520580 0.000000\n-3.669827 5.520580 0.000000\n0.000000 2.246642 8.391460\nU Mn O F\n2 2 6 12\ndirect\n0.123438 0.876562 0.250000 U\n0.876562 0.123438 0.750000 U\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.370094 0.629906 0.250000 O\n0.629906 0.370094 0.750000 O\n0.722065 0.607488 0.012108 O\n0.392512 0.277935 0.487892 O\n0.277935 0.392512 0.987892 O\n0.607488 0.722065 0.512108 O\n0.225566 0.929079 0.010390 F\n0.070921 0.774434 0.489610 F\n0.981573 0.254741 0.165479 F\n0.745259 0.018427 0.334521 F\n0.981912 0.659976 0.166297 F\n0.340024 0.018088 0.333703 F\n0.018427 0.745259 0.834521 F\n0.254741 0.981573 0.665479 F\n0.774434 0.070921 0.989610 F\n0.929079 0.225566 0.510390 F\n0.018088 0.340024 0.833703 F\n0.659976 0.981912 0.666297 F\n",
"nsites": 22,
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"elements": [
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"O",
"F"
],
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"density": 4.443756567028023,
"density_atomic": 0.06470306549542579,
"volume": 340.0148019502306,
"volume_molar": 9.307349990126415,
"formula_full": "U2 Mn2 O6 F12",
"formula_reduced": "UMn(OF2)3",
"formula_anonymous": "ABC3D6",
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"updated_at": "2021-11-28T01:38:23.649000Z",
"spacegroup": 15
},
{
"id": "mp-680301",
"created_at": "2022-09-04T14:47:45.017139Z",
"structure_string": "K24 As8 O32\n1.0\n5.494554 -6.035929 0.000000\n5.494554 6.035929 0.000000\n0.000000 0.000000 18.221602\nK As O\n24 8 32\ndirect\n0.000000 0.000000 0.600994 K\n0.000000 0.500000 0.845929 K\n0.000000 0.000000 0.399006 K\n0.500000 0.000000 0.891737 K\n0.695560 0.193275 0.500000 K\n0.500000 0.000000 0.345929 K\n0.203712 0.203712 0.750000 K\n0.796288 0.796288 0.750000 K\n0.000000 0.500000 0.154071 K\n0.806725 0.304440 0.000000 K\n0.500000 0.000000 0.108263 K\n0.500000 0.500000 0.363528 K\n0.000000 0.500000 0.391737 K\n0.500000 0.500000 0.136472 K\n0.500000 0.000000 0.654071 K\n0.000000 0.000000 0.899006 K\n0.203712 0.203712 0.250000 K\n0.000000 0.500000 0.608263 K\n0.500000 0.500000 0.863528 K\n0.796288 0.796288 0.250000 K\n0.304440 0.806725 0.500000 K\n0.500000 0.500000 0.636472 K\n0.000000 0.000000 0.100994 K\n0.193275 0.695560 0.000000 K\n0.255077 0.279928 0.500000 As\n0.744923 0.720072 0.500000 As\n0.262640 0.737360 0.250000 As\n0.262640 0.737360 0.750000 As\n0.737360 0.262640 0.750000 As\n0.737360 0.262640 0.250000 As\n0.720072 0.744923 0.000000 As\n0.279928 0.255077 0.000000 As\n0.221151 0.528155 0.264528 O\n0.803888 0.159567 0.674041 O\n0.197722 0.340330 0.077112 O\n0.528155 0.221151 0.235472 O\n0.491872 0.283784 0.000000 O\n0.159567 0.803888 0.174041 O\n0.196112 0.840433 0.325959 O\n0.196112 0.840433 0.674041 O\n0.778849 0.471845 0.735472 O\n0.043228 0.229361 0.500000 O\n0.508128 0.716216 0.000000 O\n0.840433 0.196112 0.174041 O\n0.716216 0.508128 0.500000 O\n0.802278 0.659670 0.922888 O\n0.956772 0.770639 0.500000 O\n0.659670 0.802278 0.577112 O\n0.340330 0.197722 0.422888 O\n0.840433 0.196112 0.825959 O\n0.197722 0.340330 0.922888 O\n0.283784 0.491872 0.500000 O\n0.221151 0.528155 0.735472 O\n0.340330 0.197722 0.577112 O\n0.528155 0.221151 0.764528 O\n0.802278 0.659670 0.077112 O\n0.770639 0.956772 0.000000 O\n0.778849 0.471845 0.264528 O\n0.159567 0.803888 0.825959 O\n0.471845 0.778849 0.235472 O\n0.229361 0.043228 0.000000 O\n0.803888 0.159567 0.325959 O\n0.471845 0.778849 0.764528 O\n0.659670 0.802278 0.422888 O\n",
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"volume": 1208.6293063694784,
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"formula_full": "K24 As8 O32",
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"spacegroup": 66
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{
"id": "mp-1212101",
"created_at": "2022-09-04T14:47:45.021024Z",
"structure_string": "Ho4 Sb4 Ir4\n1.0\n4.473504 0.000000 0.000000\n0.000000 7.155663 0.000000\n0.000000 0.000000 7.983661\nHo Sb Ir\n4 4 4\ndirect\n0.250000 0.514495 0.187936 Ho\n0.750000 0.485505 0.812064 Ho\n0.750000 0.985505 0.687936 Ho\n0.250000 0.014495 0.312064 Ho\n0.250000 0.672890 0.586729 Sb\n0.750000 0.327110 0.413271 Sb\n0.750000 0.827110 0.086729 Sb\n0.250000 0.172890 0.913271 Sb\n0.250000 0.786657 0.906655 Ir\n0.750000 0.213343 0.093345 Ir\n0.750000 0.713343 0.406655 Ir\n0.250000 0.286657 0.593345 Ir\n",
"nsites": 12,
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],
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{
"id": "mp-559150",
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"structure_string": "Na9 Zr1 P4 Cl1 O16\n1.0\n5.440397 0.000000 0.000000\n-0.048754 9.167618 0.000000\n-0.303634 -3.334197 8.639936\nNa Zr P Cl O\n9 1 4 1 16\ndirect\n0.534877 0.646083 0.396261 Na\n0.418231 0.982326 0.364034 Na\n0.514495 0.504667 0.986771 Na\n0.050546 0.830535 0.572364 Na\n0.454443 0.363563 0.590450 Na\n0.920802 0.178743 0.409745 Na\n0.969043 0.574811 0.827639 Na\n0.053452 0.440284 0.157939 Na\n0.525333 0.083641 0.765884 Na\n0.011669 0.001980 0.996670 Zr\n0.531240 0.244975 0.183008 P\n0.962742 0.791033 0.240322 P\n0.484580 0.765747 0.797316 P\n0.032112 0.213372 0.740587 P\n0.003084 0.501501 0.495049 Cl\n0.773180 0.852537 0.368122 O\n0.797936 0.199018 0.118954 O\n0.514678 0.215325 0.335022 O\n0.031487 0.938451 0.192059 O\n0.224023 0.808830 0.871480 O\n0.687586 0.874709 0.911460 O\n0.202421 0.749037 0.308993 O\n0.867674 0.652039 0.098082 O\n0.535113 0.596968 0.780171 O\n0.480455 0.804241 0.649267 O\n0.774752 0.255180 0.693725 O\n0.199627 0.147360 0.599168 O\n0.158879 0.353080 0.869586 O\n0.338304 0.136252 0.060485 O\n0.992237 0.071337 0.800007 O\n0.487999 0.413374 0.194380 O\n",
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{
"id": "mp-1194610",
"created_at": "2022-09-04T14:47:45.003829Z",
"structure_string": "K8 Mg2 W6 O24\n1.0\n7.943446 0.000000 0.000000\n-2.808058 9.746148 0.000000\n-2.929147 -1.427033 9.729882\nK Mg W O\n8 2 6 24\ndirect\n0.647829 0.567088 0.886646 K\n0.352171 0.432912 0.113354 K\n0.000000 0.000000 0.000000 K\n0.779355 0.239155 0.775506 K\n0.220645 0.760845 0.224494 K\n0.744130 0.522091 0.474204 K\n0.255870 0.477909 0.525796 K\n0.500000 0.000000 0.000000 K\n0.161772 0.878116 0.551731 Mg\n0.838228 0.121884 0.448269 Mg\n0.121613 0.643892 0.813071 W\n0.878387 0.356108 0.186929 W\n0.235936 0.187424 0.742534 W\n0.764064 0.812576 0.257466 W\n0.618443 0.851405 0.610973 W\n0.381557 0.148595 0.389027 W\n0.243402 0.008078 0.729103 O\n0.756598 0.991922 0.270897 O\n0.446234 0.307057 0.732114 O\n0.553766 0.692943 0.267886 O\n0.609934 0.673955 0.630777 O\n0.390066 0.326045 0.369223 O\n0.905223 0.511385 0.790024 O\n0.094777 0.488615 0.209976 O\n0.032611 0.220192 0.625995 O\n0.967389 0.779808 0.374005 O\n0.386547 0.850250 0.509225 O\n0.613453 0.149750 0.490775 O\n0.112965 0.701788 0.644534 O\n0.887035 0.298212 0.355466 O\n0.157952 0.784804 0.945707 O\n0.842048 0.215196 0.054293 O\n0.680144 0.948975 0.779191 O\n0.319856 0.051025 0.220809 O\n0.203223 0.073520 0.468131 O\n0.796777 0.926480 0.531869 O\n0.222911 0.218087 0.913350 O\n0.777089 0.781913 0.086650 O\n0.304910 0.566453 0.864632 O\n0.695090 0.433547 0.135368 O\n",
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{
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{
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"structure_string": "Eu2 Ti1 Nb1 O6\n1.0\n-0.000000 -4.007158 -4.007158\n4.007158 0.000000 -4.007158\n4.007158 -4.007158 -0.000000\nEu Ti Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.000000 0.000000 Nb\n0.747246 0.252754 0.252754 O\n0.252754 0.747246 0.747246 O\n0.747246 0.252754 0.747246 O\n0.252754 0.747246 0.252754 O\n0.747246 0.747246 0.252754 O\n0.252754 0.252754 0.747246 O\n",
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"formula_full": "Eu2 Ti1 Nb1 O6",
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{
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{
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{
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.437333 6.628070 0.000000\n-1.437333 6.628070 0.000000\n0.000000 2.505656 11.489016\nLi Mn Co O\n7 4 1 12\ndirect\n0.663124 0.663124 0.077298 Li\n0.001668 0.001668 0.249664 Li\n0.333158 0.333158 0.418028 Li\n0.329729 0.329729 0.914255 Li\n0.003732 0.003732 0.751394 Li\n0.668543 0.668543 0.588883 Li\n0.667699 0.667699 0.832190 Li\n0.011587 0.011587 0.993451 Mn\n0.324513 0.324513 0.670760 Mn\n0.336254 0.336254 0.164592 Mn\n0.663550 0.663550 0.336268 Mn\n0.994915 0.994915 0.503490 Co\n0.504318 0.504318 0.109400 O\n0.839396 0.839396 0.278046 O\n0.165511 0.165511 0.449141 O\n0.152336 0.152336 0.962089 O\n0.836226 0.836226 0.777959 O\n0.488734 0.488734 0.616523 O\n0.843413 0.843413 0.047505 O\n0.163302 0.163302 0.221765 O\n0.493539 0.493539 0.392908 O\n0.499322 0.499322 0.886509 O\n0.183354 0.183354 0.702927 O\n0.832079 0.832079 0.554957 O\n",
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}