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{
"id": "mp-759682",
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"structure_string": "Li12 Co8 P8 O32 F8\n1.0\n5.148804 0.000000 0.000000\n0.000000 11.320954 0.000000\n0.000000 0.000000 13.038661\nLi Co P O F\n12 8 8 32 8\ndirect\n0.526121 0.817333 0.508747 Li\n0.526121 0.317333 0.991253 Li\n0.473879 0.317333 0.491253 Li\n0.473879 0.817333 0.008747 Li\n0.045351 0.173275 0.488440 Li\n0.045351 0.673275 0.011560 Li\n0.015279 0.893622 0.617519 Li\n0.015279 0.393622 0.882481 Li\n0.984721 0.893622 0.117519 Li\n0.984721 0.393622 0.382481 Li\n0.954649 0.173275 0.988440 Li\n0.954649 0.673275 0.511560 Li\n0.532234 0.830452 0.237229 Co\n0.532234 0.330452 0.262771 Co\n0.467766 0.330452 0.762771 Co\n0.467766 0.830452 0.737229 Co\n0.037223 0.165594 0.768094 Co\n0.037223 0.665594 0.731906 Co\n0.962777 0.665594 0.231906 Co\n0.962777 0.165594 0.268094 Co\n0.538179 0.092840 0.626678 P\n0.538179 0.592840 0.873322 P\n0.461821 0.592840 0.373322 P\n0.461821 0.092840 0.126678 P\n0.045443 0.908005 0.375320 P\n0.045443 0.408005 0.124680 P\n0.954557 0.408005 0.624680 P\n0.954557 0.908005 0.875320 P\n0.661088 0.377168 0.633180 O\n0.661088 0.877168 0.866820 O\n0.598265 0.651332 0.278093 O\n0.598265 0.151332 0.221907 O\n0.563667 0.648320 0.470716 O\n0.563667 0.148320 0.029284 O\n0.520905 0.957931 0.129604 O\n0.520905 0.457931 0.370396 O\n0.479095 0.957931 0.629604 O\n0.479095 0.457931 0.870396 O\n0.436333 0.148320 0.529284 O\n0.436333 0.648320 0.970716 O\n0.401735 0.651332 0.778093 O\n0.401735 0.151332 0.721907 O\n0.338912 0.877168 0.366820 O\n0.338912 0.377168 0.133180 O\n0.157810 0.109541 0.141571 O\n0.157810 0.609541 0.358429 O\n0.094410 0.352503 0.719913 O\n0.094410 0.852503 0.780087 O\n0.073898 0.361820 0.525489 O\n0.073898 0.861820 0.974511 O\n0.990095 0.544874 0.631027 O\n0.990095 0.044874 0.868973 O\n0.009905 0.044874 0.368973 O\n0.009905 0.544874 0.131027 O\n0.926102 0.861820 0.474511 O\n0.926102 0.361820 0.025489 O\n0.905590 0.852503 0.280087 O\n0.905590 0.352503 0.219913 O\n0.842190 0.109541 0.641571 O\n0.842190 0.609541 0.858429 O\n0.762454 0.759600 0.657406 F\n0.759648 0.755656 0.112540 F\n0.759648 0.255656 0.387460 F\n0.762454 0.259600 0.842594 F\n0.237546 0.759600 0.157406 F\n0.240352 0.755656 0.612540 F\n0.237546 0.259600 0.342594 F\n0.240352 0.255656 0.887460 F\n",
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"formula_full": "Li12 Co8 P8 O32 F8",
"formula_reduced": "Li3Co2P2(O4F)2",
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"spacegroup": 29
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{
"id": "mp-1220470",
"created_at": "2022-09-04T14:43:09.746613Z",
"structure_string": "Nb6 Zn1 Te8\n1.0\n5.398317 -9.350160 0.000000\n5.398317 9.350160 0.000000\n0.000000 0.000000 3.664088\nNb Zn Te\n6 1 8\ndirect\n0.102936 0.488938 0.749999 Nb\n0.511062 0.613998 0.749999 Nb\n0.386002 0.897064 0.749999 Nb\n0.897064 0.511062 0.250001 Nb\n0.488938 0.386002 0.250001 Nb\n0.613998 0.102936 0.250001 Nb\n0.000000 0.000000 0.500000 Zn\n0.271591 0.335403 0.750065 Te\n0.664597 0.936188 0.750065 Te\n0.063812 0.728409 0.750065 Te\n0.728409 0.664597 0.249935 Te\n0.335403 0.063812 0.249935 Te\n0.936188 0.271591 0.249935 Te\n0.666667 0.333333 0.749811 Te\n0.333333 0.666667 0.250189 Te\n",
"nsites": 15,
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"elements": [
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],
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"density": 7.378777341153006,
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"formula_full": "Nb6 Zn1 Te8",
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"energy": -96.09115533,
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},
{
"id": "mp-1210658",
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"structure_string": "Lu10 Cu2 Pb6\n1.0\n4.508650 -7.809212 0.000000\n4.508650 7.809212 0.000000\n0.000000 0.000000 6.647097\nLu Cu Pb\n10 2 6\ndirect\n0.249075 0.000000 0.750000 Lu\n0.750925 0.000000 0.250000 Lu\n0.000000 0.249075 0.750000 Lu\n0.000000 0.750925 0.250000 Lu\n0.750925 0.750925 0.750000 Lu\n0.249075 0.249075 0.250000 Lu\n0.333333 0.666667 0.500000 Lu\n0.666667 0.333333 0.500000 Lu\n0.666667 0.333333 0.000000 Lu\n0.333333 0.666667 0.000000 Lu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.603891 0.000000 0.750000 Pb\n0.396109 0.000000 0.250000 Pb\n0.000000 0.603891 0.750000 Pb\n0.000000 0.396109 0.250000 Pb\n0.396109 0.396109 0.750000 Pb\n0.603891 0.603891 0.250000 Pb\n",
"nsites": 18,
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],
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"density": 11.06834414217694,
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"volume": 468.0753255191518,
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"formula_full": "Lu10 Cu2 Pb6",
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"spacegroup": 193
},
{
"id": "mp-1080200",
"created_at": "2022-09-04T14:43:09.764218Z",
"structure_string": "Cr2 N4\n1.0\n2.784170 0.000000 0.000000\n0.000000 3.901786 0.000000\n0.000000 0.000000 4.809512\nCr N\n2 4\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.633830 0.088775 N\n0.500000 0.366170 0.911225 N\n0.000000 0.133830 0.411225 N\n0.000000 0.866170 0.588775 N\n",
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"formula_full": "Cr2 N4",
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{
"id": "mp-1207398",
"created_at": "2022-09-04T14:43:09.779079Z",
"structure_string": "Zr6 Be15 Pd8\n1.0\n0.000000 5.738417 5.738417\n5.738417 0.000000 5.738417\n5.738417 5.738417 0.000000\nZr Be Pd\n6 15 8\ndirect\n0.697541 0.302459 0.302459 Zr\n0.302459 0.697541 0.697541 Zr\n0.302459 0.697541 0.302459 Zr\n0.697541 0.302459 0.697541 Zr\n0.302459 0.302459 0.697541 Zr\n0.697541 0.697541 0.302459 Zr\n0.325356 0.325356 0.325356 Be\n0.674644 0.674644 0.674644 Be\n0.325356 0.325356 0.023931 Be\n0.325356 0.023931 0.325356 Be\n0.674644 0.674644 0.976069 Be\n0.674644 0.976069 0.674644 Be\n0.023931 0.325356 0.325356 Be\n0.976069 0.674644 0.674644 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Be\n0.125151 0.125151 0.125151 Pd\n0.874849 0.874849 0.874849 Pd\n0.125151 0.125151 0.624547 Pd\n0.125151 0.624547 0.125151 Pd\n0.874849 0.874849 0.375453 Pd\n0.874849 0.375453 0.874849 Pd\n0.624547 0.125151 0.125151 Pd\n0.375453 0.874849 0.874849 Pd\n",
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{
"id": "mp-6803",
"created_at": "2022-09-04T14:43:09.781261Z",
"structure_string": "Sr12 Pr8 B16 O48\n1.0\n7.403187 0.000000 0.000000\n0.000000 8.903286 0.000000\n0.000000 0.000000 16.796004\nSr Pr B O\n12 8 16 48\ndirect\n0.320672 0.349560 0.927300 Sr\n0.679328 0.650440 0.427300 Sr\n0.179328 0.849560 0.427300 Sr\n0.820672 0.150440 0.927300 Sr\n0.036849 0.327560 0.722127 Sr\n0.963151 0.672440 0.222127 Sr\n0.463151 0.827560 0.222127 Sr\n0.536849 0.172440 0.722127 Sr\n0.306866 0.351810 0.175546 Sr\n0.693134 0.648190 0.675546 Sr\n0.806866 0.148190 0.175546 Sr\n0.193134 0.851810 0.675546 Sr\n0.031163 0.329255 0.383646 Pr\n0.968837 0.670745 0.883646 Pr\n0.468837 0.829255 0.883646 Pr\n0.531163 0.170745 0.383646 Pr\n0.315520 0.465710 0.554672 Pr\n0.684480 0.534290 0.054672 Pr\n0.184480 0.965710 0.054672 Pr\n0.815520 0.034290 0.554672 Pr\n0.162237 0.061963 0.261439 B\n0.014985 0.370805 0.048933 B\n0.985015 0.629195 0.548933 B\n0.485015 0.870805 0.548933 B\n0.514985 0.129195 0.048933 B\n0.721692 0.355764 0.552440 B\n0.278308 0.644236 0.052440 B\n0.778308 0.855764 0.052440 B\n0.221692 0.144236 0.552440 B\n0.673478 0.451728 0.845602 B\n0.326522 0.548272 0.345602 B\n0.826522 0.951728 0.345602 B\n0.173478 0.048272 0.845602 B\n0.662237 0.438037 0.261439 B\n0.337763 0.561963 0.761439 B\n0.837763 0.938037 0.761439 B\n0.809497 0.491419 0.792758 O\n0.247596 0.719856 0.980798 O\n0.747596 0.780144 0.980798 O\n0.252404 0.219856 0.480798 O\n0.616663 0.259780 0.045585 O\n0.267870 0.218928 0.621302 O\n0.732130 0.781072 0.121302 O\n0.232130 0.718928 0.121302 O\n0.767870 0.281072 0.621302 O\n0.460948 0.055006 0.978858 O\n0.539052 0.944994 0.478858 O\n0.039052 0.555006 0.478858 O\n0.960948 0.444994 0.978858 O\n0.452560 0.073488 0.121280 O\n0.547440 0.926512 0.621280 O\n0.047440 0.573488 0.621280 O\n0.952560 0.426512 0.121280 O\n0.116663 0.240220 0.045585 O\n0.883337 0.759780 0.545585 O\n0.383337 0.740220 0.545585 O\n0.882815 0.060856 0.400570 O\n0.117185 0.939144 0.900570 O\n0.617185 0.560856 0.900570 O\n0.382815 0.439144 0.400570 O\n0.103559 0.191459 0.847828 O\n0.896441 0.808541 0.347828 O\n0.396441 0.691459 0.347828 O\n0.603559 0.308541 0.847828 O\n0.690503 0.991419 0.292758 O\n0.309497 0.008581 0.792758 O\n0.752404 0.280144 0.480798 O\n0.190503 0.508581 0.292758 O\n0.884163 0.038602 0.702362 O\n0.115837 0.961398 0.202362 O\n0.615837 0.538602 0.202362 O\n0.384163 0.461398 0.702362 O\n0.082611 0.204171 0.261059 O\n0.917389 0.795829 0.761059 O\n0.417389 0.704171 0.761059 O\n0.582611 0.295829 0.261059 O\n0.708819 0.971143 0.819220 O\n0.291181 0.028857 0.319220 O\n0.791181 0.471143 0.319220 O\n0.208819 0.528857 0.819220 O\n0.863327 0.992806 0.052675 O\n0.136673 0.007194 0.552675 O\n0.636673 0.492806 0.552675 O\n0.363327 0.507194 0.052675 O\n",
"nsites": 84,
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"density": 4.679287545574492,
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"volume": 1107.0698245837723,
"volume_molar": 7.936821803323793,
"formula_full": "Sr12 Pr8 B16 O48",
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{
"id": "mp-1211730",
"created_at": "2022-09-04T14:43:09.808374Z",
"structure_string": "K8 Sm4 Br20\n1.0\n8.558246 0.000000 0.000000\n0.000000 9.175661 0.000000\n0.000000 0.000000 13.609862\nK Sm Br\n8 4 20\ndirect\n0.948699 0.004767 0.828296 K\n0.051301 0.995233 0.171704 K\n0.448699 0.995233 0.671704 K\n0.051301 0.504767 0.171704 K\n0.551301 0.004767 0.328296 K\n0.948699 0.495233 0.828296 K\n0.551301 0.495233 0.328296 K\n0.448699 0.504767 0.671704 K\n0.922890 0.750000 0.505011 Sm\n0.077110 0.250000 0.494989 Sm\n0.422890 0.250000 0.994989 Sm\n0.577110 0.750000 0.005011 Sm\n0.125081 0.750000 0.678128 Br\n0.874919 0.250000 0.321872 Br\n0.625081 0.250000 0.821872 Br\n0.374919 0.750000 0.178128 Br\n0.836225 0.043390 0.576296 Br\n0.163775 0.956610 0.423704 Br\n0.336225 0.956610 0.923704 Br\n0.163775 0.543390 0.423704 Br\n0.663775 0.043390 0.076296 Br\n0.836225 0.456610 0.576296 Br\n0.663775 0.456610 0.076296 Br\n0.336225 0.543390 0.923704 Br\n0.577885 0.750000 0.508114 Br\n0.422115 0.250000 0.491886 Br\n0.077885 0.250000 0.991886 Br\n0.922115 0.750000 0.008114 Br\n0.662523 0.750000 0.797333 Br\n0.337477 0.250000 0.202667 Br\n0.162523 0.250000 0.702667 Br\n0.837477 0.750000 0.297333 Br\n",
"nsites": 32,
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],
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{
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{
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