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{
"id": "mp-766567",
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"structure_string": "Li12 Co3 Ni1 P4 C4 O28\n1.0\n6.436535 0.000000 0.000000\n0.000000 8.399615 0.000000\n0.000000 0.868110 9.947832\nLi Co Ni P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.902602 0.617192 Li\n0.000000 0.901850 0.117428 Li\n0.228688 0.722733 0.874828 Li\n0.771312 0.722733 0.874828 Li\n0.229896 0.723069 0.375732 Li\n0.770104 0.723069 0.375732 Li\n0.728654 0.277257 0.622968 Li\n0.271346 0.277257 0.622968 Li\n0.729411 0.277197 0.124667 Li\n0.270589 0.277197 0.124667 Li\n0.500000 0.097903 0.882869 Li\n0.500000 0.098099 0.382810 Li\n0.500000 0.668311 0.604552 Co\n0.500000 0.668359 0.105163 Co\n0.000000 0.330842 0.894774 Co\n0.000000 0.332047 0.396668 Ni\n0.000000 0.585752 0.638368 P\n0.000000 0.585131 0.140221 P\n0.500000 0.412898 0.860355 P\n0.500000 0.412581 0.360711 P\n0.500000 0.962916 0.649378 C\n0.500000 0.963439 0.149288 C\n0.000000 0.036759 0.850906 C\n0.000000 0.039902 0.351007 C\n0.500000 0.927038 0.526013 O\n0.000000 0.889818 0.819937 O\n0.500000 0.926874 0.026100 O\n0.500000 0.845358 0.744289 O\n0.000000 0.892602 0.320431 O\n0.500000 0.845836 0.244299 O\n0.187311 0.691788 0.586966 O\n0.812689 0.691788 0.586966 O\n0.187543 0.691473 0.088976 O\n0.812457 0.691473 0.088976 O\n0.500000 0.580334 0.914291 O\n0.000000 0.565323 0.795064 O\n0.500000 0.580313 0.413553 O\n0.000000 0.562979 0.296705 O\n0.500000 0.433664 0.703816 O\n0.000000 0.419080 0.584844 O\n0.500000 0.433932 0.203438 O\n0.000000 0.419745 0.085016 O\n0.312686 0.307861 0.912242 O\n0.687314 0.307861 0.912242 O\n0.687228 0.308272 0.413004 O\n0.312772 0.308272 0.413004 O\n0.000000 0.153898 0.756097 O\n0.500000 0.109430 0.680415 O\n0.000000 0.156959 0.256333 O\n0.000000 0.072414 0.974302 O\n0.500000 0.109828 0.180017 O\n0.000000 0.075885 0.474584 O\n",
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},
{
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"structure_string": "Ba4 V8 Cu8 O32\n1.0\n-6.550921 6.550921 4.103638\n6.550921 -6.550921 4.103638\n6.550921 6.550921 -4.103638\nBa V Cu O\n4 8 8 32\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.024910 0.375000 0.149910 V\n0.125000 0.975090 0.350090 V\n0.625000 0.326447 0.201447 V\n0.673553 0.875000 0.298553 V\n0.125000 0.423553 0.798553 V\n0.576447 0.375000 0.701447 V\n0.625000 0.774910 0.649910 V\n0.225090 0.875000 0.850090 V\n0.330586 0.850740 0.166655 Cu\n0.100740 0.080586 0.666655 Cu\n0.149260 0.315915 0.479845 Cu\n0.919414 0.586069 0.020155 Cu\n0.565915 0.899260 0.979845 Cu\n0.836069 0.669414 0.520155 Cu\n0.413931 0.434085 0.333345 Cu\n0.684085 0.163931 0.833345 Cu\n0.552329 0.183358 0.685169 O\n0.057868 0.696469 0.684513 O\n0.816642 0.501811 0.368972 O\n0.623356 0.761956 0.815487 O\n0.498189 0.867161 0.314831 O\n0.329263 0.637462 0.941271 O\n0.132839 0.447671 0.631028 O\n0.553809 0.112538 0.191801 O\n0.198491 0.195208 0.352043 O\n0.804792 0.156835 0.003282 O\n0.637992 0.446191 0.558729 O\n0.011956 0.373356 0.315487 O\n0.887462 0.079263 0.441271 O\n0.406835 0.554792 0.503282 O\n0.192132 0.376644 0.138600 O\n0.612008 0.670737 0.308199 O\n0.445208 0.948491 0.852043 O\n0.238044 0.053531 0.861400 O\n0.362538 0.303809 0.691801 O\n0.051509 0.903552 0.496718 O\n0.153552 0.801509 0.996718 O\n0.920737 0.362008 0.808199 O\n0.696191 0.387992 0.058729 O\n0.843165 0.846448 0.647957 O\n0.946469 0.807868 0.184513 O\n0.303531 0.988044 0.361400 O\n0.433358 0.302329 0.185169 O\n0.096448 0.593165 0.147957 O\n0.626644 0.942132 0.638600 O\n0.117161 0.248189 0.814831 O\n0.751811 0.566642 0.868972 O\n0.697671 0.882839 0.131028 O\n",
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{
"id": "mp-1212715",
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"structure_string": "Ga2 P4 H22 O24\n1.0\n7.328539 0.000000 -2.086764\n0.000000 7.574494 0.000000\n-0.008712 0.000000 8.581638\nGa P H O\n2 4 22 24\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.183537 0.156192 0.365278 P\n0.816463 0.843808 0.634722 P\n0.816463 0.656192 0.134722 P\n0.183537 0.343808 0.865278 P\n0.723770 0.106313 0.109086 H\n0.276230 0.893687 0.890914 H\n0.276230 0.606313 0.390914 H\n0.723770 0.393687 0.609086 H\n0.816272 0.277748 0.049645 H\n0.183728 0.722252 0.950355 H\n0.183728 0.777748 0.450355 H\n0.816272 0.222252 0.549645 H\n0.448578 0.049623 0.190755 H\n0.551422 0.950377 0.809245 H\n0.551422 0.549623 0.309245 H\n0.448578 0.450377 0.690755 H\n0.431019 0.307272 0.400699 H\n0.568981 0.692728 0.599301 H\n0.568981 0.807272 0.099301 H\n0.431019 0.192728 0.900699 H\n0.372551 0.484101 0.182446 H\n0.627449 0.515899 0.817554 H\n0.627449 0.984101 0.317554 H\n0.372551 0.015899 0.682446 H\n0.000000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.180384 0.099334 0.193049 O\n0.819616 0.900666 0.806951 O\n0.819616 0.599334 0.306951 O\n0.180384 0.400666 0.693049 O\n0.792128 0.148985 0.033055 O\n0.207872 0.851015 0.966945 O\n0.207872 0.648985 0.466945 O\n0.792128 0.351015 0.533055 O\n0.391586 0.202044 0.453483 O\n0.608414 0.797956 0.546517 O\n0.608414 0.702044 0.046517 O\n0.391586 0.297956 0.953483 O\n0.145896 0.001247 0.470955 O\n0.854104 0.998753 0.529045 O\n0.854104 0.501247 0.029045 O\n0.145896 0.498753 0.970955 O\n0.571434 0.001484 0.201130 O\n0.428566 0.998516 0.798870 O\n0.428566 0.501484 0.298870 O\n0.571434 0.498516 0.701130 O\n0.057718 0.313181 0.363967 O\n0.942282 0.686819 0.636033 O\n0.942282 0.813181 0.136033 O\n0.057718 0.186819 0.863967 O\n",
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"formula_full": "Ga2 P4 H22 O24",
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{
"id": "mp-1196826",
"created_at": "2022-09-04T14:45:24.339590Z",
"structure_string": "Cs4 Nb4 S8 O36\n1.0\n5.262034 0.000000 0.000000\n0.000000 9.186251 0.000000\n0.000000 0.000000 18.690419\nCs Nb S O\n4 4 8 36\ndirect\n0.250000 0.168091 0.071036 Cs\n0.250000 0.331909 0.571036 Cs\n0.750000 0.831909 0.928964 Cs\n0.750000 0.668091 0.428964 Cs\n0.250000 0.066971 0.314820 Nb\n0.250000 0.433029 0.814820 Nb\n0.750000 0.933029 0.685180 Nb\n0.750000 0.566971 0.185180 Nb\n0.250000 0.461999 0.295383 S\n0.250000 0.038001 0.795383 S\n0.750000 0.538001 0.704617 S\n0.750000 0.961999 0.204617 S\n0.750000 0.131752 0.428198 S\n0.750000 0.368248 0.928198 S\n0.250000 0.868248 0.571802 S\n0.250000 0.631752 0.071802 S\n0.980176 0.042721 0.234221 O\n0.519824 0.457279 0.734221 O\n0.480176 0.957279 0.765779 O\n0.019824 0.542721 0.265779 O\n0.019824 0.957279 0.765779 O\n0.480176 0.542721 0.265779 O\n0.519824 0.042721 0.234221 O\n0.980176 0.457279 0.734221 O\n0.976766 0.154346 0.377340 O\n0.523234 0.345654 0.877340 O\n0.476766 0.845654 0.622660 O\n0.023234 0.654346 0.122660 O\n0.023234 0.845654 0.622660 O\n0.476766 0.654346 0.122660 O\n0.523234 0.154346 0.377340 O\n0.976766 0.345654 0.877340 O\n0.250000 0.312706 0.267451 O\n0.250000 0.187294 0.767451 O\n0.750000 0.687294 0.732549 O\n0.750000 0.812706 0.232549 O\n0.750000 0.985793 0.456382 O\n0.750000 0.514207 0.956382 O\n0.250000 0.014207 0.543618 O\n0.250000 0.485793 0.043618 O\n0.750000 0.251042 0.478967 O\n0.750000 0.248958 0.978967 O\n0.250000 0.748958 0.521033 O\n0.250000 0.751042 0.021033 O\n0.250000 0.476270 0.372602 O\n0.250000 0.023730 0.872602 O\n0.750000 0.523730 0.627398 O\n0.750000 0.976270 0.127398 O\n0.750000 0.391030 0.151505 O\n0.750000 0.108970 0.651505 O\n0.250000 0.608970 0.848495 O\n0.250000 0.891030 0.348495 O\n",
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{
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"created_at": "2022-09-04T14:45:21.066233Z",
"structure_string": "Li12 V4 Si4 C4 O28\n1.0\n-0.000061 6.486829 0.000565\n0.395827 0.000877 10.113198\n8.387450 -0.000051 0.373105\nLi V Si C O\n12 4 4 4 28\ndirect\n0.250002 0.387560 0.108717 Li\n0.249960 0.887078 0.108704 Li\n0.750025 0.112924 0.891205 Li\n0.749911 0.613273 0.891135 Li\n0.036178 0.122240 0.291867 Li\n0.036712 0.621731 0.292073 Li\n0.463349 0.122012 0.292126 Li\n0.463403 0.621736 0.292037 Li\n0.536318 0.377473 0.707851 Li\n0.536410 0.877571 0.707952 Li\n0.963621 0.377532 0.707779 Li\n0.963584 0.877537 0.707982 Li\n0.749987 0.903247 0.319905 V\n0.250064 0.596605 0.680077 V\n0.750002 0.403364 0.319804 V\n0.249902 0.096683 0.680330 V\n0.250059 0.357012 0.420487 Si\n0.249997 0.857074 0.420485 Si\n0.749938 0.142904 0.579571 Si\n0.750071 0.642592 0.579628 Si\n0.750142 0.350228 0.029619 C\n0.749966 0.849960 0.029894 C\n0.250002 0.150348 0.970188 C\n0.249985 0.650170 0.970119 C\n0.250154 0.183409 0.114843 O\n0.249984 0.682979 0.114908 O\n0.749951 0.316675 0.885162 O\n0.749941 0.817051 0.885107 O\n0.749699 0.473070 0.064644 O\n0.749951 0.972737 0.065467 O\n0.249956 0.027534 0.934763 O\n0.249996 0.527410 0.934412 O\n0.750786 0.260288 0.151209 O\n0.750018 0.759823 0.151049 O\n0.249892 0.240371 0.848851 O\n0.249987 0.740357 0.849042 O\n0.249817 0.193773 0.449313 O\n0.249987 0.693879 0.449585 O\n0.750049 0.306115 0.550983 O\n0.750016 0.805788 0.550372 O\n0.749852 0.081724 0.405222 O\n0.750009 0.581140 0.405453 O\n0.250074 0.418424 0.594732 O\n0.250003 0.918144 0.594842 O\n0.055978 0.410495 0.304755 O\n0.055783 0.910061 0.304750 O\n0.444380 0.410196 0.304814 O\n0.444203 0.910002 0.304752 O\n0.555695 0.090043 0.695325 O\n0.555824 0.589870 0.695385 O\n0.944160 0.089941 0.695315 O\n0.944265 0.589847 0.695408 O\n",
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"elements": [
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"formula_full": "Li12 V4 Si4 C4 O28",
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{
"id": "mp-559902",
"created_at": "2022-09-04T14:45:21.895855Z",
"structure_string": "Te4 C16 Br8 F24\n1.0\n9.363847 0.000000 0.000000\n0.260601 11.057069 0.000000\n0.422224 5.197140 10.049063\nTe C Br F\n4 16 8 24\ndirect\n0.917668 0.110857 0.631058 Te\n0.082332 0.889143 0.368942 Te\n0.215038 0.330082 0.208177 Te\n0.784962 0.669918 0.791823 Te\n0.666019 0.116757 0.821270 C\n0.654154 0.526832 0.639065 C\n0.639932 0.549473 0.745363 C\n0.333981 0.883243 0.178730 C\n0.484395 0.797828 0.798786 C\n0.137587 0.220226 0.756737 C\n0.996361 0.767112 0.285428 C\n0.389346 0.243846 0.142950 C\n0.345846 0.473168 0.360935 C\n0.862413 0.779774 0.243263 C\n0.515605 0.202172 0.201214 C\n0.360068 0.450527 0.254637 C\n0.003639 0.232888 0.714572 C\n0.704421 0.126636 0.701909 C\n0.295579 0.873364 0.298091 C\n0.610654 0.756154 0.857050 C\n0.031055 0.125851 0.137791 Br\n0.205086 0.531196 0.966854 Br\n0.135337 0.661774 0.590080 Br\n0.968945 0.874149 0.862209 Br\n0.235431 0.102472 0.463133 Br\n0.864663 0.338226 0.409920 Br\n0.794914 0.468804 0.033146 Br\n0.764569 0.897528 0.536867 Br\n0.399153 0.852465 0.386062 F\n0.531466 0.126838 0.857735 F\n0.751254 0.586138 0.541599 F\n0.446744 0.790283 0.690884 F\n0.920056 0.334791 0.714253 F\n0.243838 0.902966 0.083891 F\n0.571837 0.442146 0.619025 F\n0.365718 0.231750 0.031796 F\n0.382363 0.852791 0.843756 F\n0.464695 0.516743 0.163102 F\n0.634282 0.768250 0.968204 F\n0.553256 0.209717 0.309116 F\n0.805092 0.698514 0.201379 F\n0.468534 0.873162 0.142265 F\n0.756162 0.097034 0.916109 F\n0.248746 0.413862 0.458401 F\n0.771858 0.875829 0.238704 F\n0.079944 0.665209 0.285747 F\n0.228142 0.124171 0.761296 F\n0.194908 0.301486 0.798621 F\n0.535305 0.483257 0.836898 F\n0.428163 0.557854 0.380975 F\n0.600847 0.147535 0.613938 F\n0.617637 0.147209 0.156244 F\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -357.39032514,
"band_gap": 1.715,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8444312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.204000Z",
"spacegroup": 14
}
]
}