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{
"id": "mp-1013762",
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"structure_string": "Li4 Ti8 P8 O36\n1.0\n6.410525 0.000000 0.000000\n0.000000 7.642321 0.000000\n0.000000 0.000000 14.060627\nLi Ti P O\n4 8 8 36\ndirect\n0.750000 0.952306 0.773611 Li\n0.750000 0.547694 0.273611 Li\n0.250000 0.452306 0.726389 Li\n0.250000 0.047694 0.226389 Li\n0.750000 0.353128 0.879549 Ti\n0.250000 0.646872 0.120451 Ti\n0.250000 0.853128 0.620451 Ti\n0.750000 0.146872 0.379549 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.358226 0.931978 P\n0.750000 0.641774 0.068022 P\n0.750000 0.858226 0.568022 P\n0.250000 0.141774 0.431978 P\n0.750000 0.377044 0.689955 P\n0.750000 0.122956 0.189955 P\n0.250000 0.877044 0.810045 P\n0.250000 0.622956 0.310045 P\n0.050313 0.608136 0.372590 O\n0.550313 0.391864 0.627410 O\n0.949687 0.108136 0.127410 O\n0.449687 0.891864 0.872590 O\n0.949687 0.391864 0.627410 O\n0.449687 0.608136 0.372590 O\n0.050313 0.891864 0.872590 O\n0.550313 0.108136 0.127410 O\n0.250000 0.329779 0.478227 O\n0.750000 0.670221 0.521773 O\n0.750000 0.829779 0.021773 O\n0.250000 0.170221 0.978227 O\n0.750000 0.133172 0.941468 O\n0.250000 0.866828 0.058532 O\n0.250000 0.633172 0.558532 O\n0.750000 0.366828 0.441468 O\n0.750000 0.207131 0.750715 O\n0.250000 0.792869 0.249285 O\n0.250000 0.707131 0.749285 O\n0.750000 0.292869 0.250715 O\n0.441112 0.125374 0.367092 O\n0.941112 0.874626 0.632908 O\n0.558888 0.625374 0.132908 O\n0.058888 0.374626 0.867092 O\n0.558888 0.874626 0.632908 O\n0.058888 0.125374 0.367092 O\n0.441112 0.374626 0.867092 O\n0.941112 0.625374 0.132908 O\n0.750000 0.505706 0.988199 O\n0.250000 0.020946 0.732181 O\n0.250000 0.479054 0.232181 O\n0.750000 0.520946 0.767819 O\n0.750000 0.994294 0.488199 O\n0.250000 0.005706 0.511801 O\n0.250000 0.494294 0.011801 O\n0.750000 0.979054 0.267819 O\n",
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{
"id": "mp-1102713",
"created_at": "2022-09-04T14:46:55.640770Z",
"structure_string": "Cs2 V1 Br5 O4\n1.0\n2.956155 9.219727 0.000000\n-2.956155 9.219727 0.000000\n0.000000 2.504266 6.798163\nCs V Br O\n2 1 5 4\ndirect\n0.296561 0.296561 0.731148 Cs\n0.703439 0.703439 0.268852 Cs\n0.000000 0.000000 0.000000 V\n0.105109 0.105109 0.162574 Br\n0.894891 0.894891 0.837426 Br\n0.329923 0.329923 0.207853 Br\n0.670077 0.670077 0.792147 Br\n0.500000 0.500000 0.500000 Br\n0.831658 0.266410 0.819411 O\n0.266410 0.831658 0.819411 O\n0.168342 0.733590 0.180589 O\n0.733590 0.168342 0.180589 O\n",
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"formula_full": "Cs2 V1 Br5 O4",
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{
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},
{
"id": "mp-1177246",
"created_at": "2022-09-04T14:46:55.659658Z",
"structure_string": "Li4 V3 O8\n1.0\n5.403084 -2.923945 0.000000\n5.403084 2.923945 0.000000\n3.820756 0.000000 4.810883\nLi V O\n4 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.641374 0.641374 0.641374 Li\n0.500000 0.500000 0.500000 Li\n0.358626 0.358626 0.358626 Li\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.764198 0.764198 0.764198 O\n0.257974 0.780331 0.257974 O\n0.257974 0.257974 0.780331 O\n0.780331 0.257974 0.257974 O\n0.235802 0.235802 0.235802 O\n0.742026 0.219669 0.742026 O\n0.742026 0.742026 0.219669 O\n0.219669 0.742026 0.742026 O\n",
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"formula_full": "Li4 V3 O8",
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{
"id": "mp-1198788",
"created_at": "2022-09-04T14:46:55.666513Z",
"structure_string": "Ba12 Li4 Si8 Cl2 O30\n1.0\n2.887683 -5.001614 0.000000\n2.887683 5.001614 0.000000\n0.000000 0.000000 29.756666\nBa Li Si Cl O\n12 4 8 2 30\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.852655 Ba\n0.000000 0.000000 0.647345 Ba\n0.000000 0.000000 0.352655 Ba\n0.000000 0.000000 0.147345 Ba\n0.666667 0.333333 0.915492 Ba\n0.666667 0.333333 0.584508 Ba\n0.333333 0.666667 0.415492 Ba\n0.333333 0.666667 0.084508 Ba\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.854132 Li\n0.333333 0.666667 0.645868 Li\n0.666667 0.333333 0.354132 Li\n0.666667 0.333333 0.145868 Li\n0.333333 0.666667 0.943968 Si\n0.333333 0.666667 0.556032 Si\n0.666667 0.333333 0.443968 Si\n0.666667 0.333333 0.056032 Si\n0.666667 0.333333 0.806362 Si\n0.666667 0.333333 0.693638 Si\n0.333333 0.666667 0.306362 Si\n0.333333 0.666667 0.193638 Si\n0.000000 0.000000 0.750000 Cl\n0.000000 0.000000 0.250000 Cl\n0.512594 0.025187 0.825815 O\n0.974813 0.487406 0.825815 O\n0.512594 0.487406 0.825815 O\n0.512594 0.025187 0.674185 O\n0.974813 0.487406 0.674185 O\n0.512594 0.487406 0.674185 O\n0.025187 0.512594 0.325815 O\n0.487406 0.974813 0.325815 O\n0.487406 0.512594 0.325815 O\n0.025187 0.512594 0.174185 O\n0.487406 0.974813 0.174185 O\n0.487406 0.512594 0.174185 O\n0.641799 0.820900 0.923903 O\n0.179100 0.820900 0.923903 O\n0.179100 0.358201 0.923903 O\n0.641799 0.820900 0.576097 O\n0.179100 0.820900 0.576097 O\n0.179100 0.358201 0.576097 O\n0.820900 0.641799 0.423903 O\n0.820900 0.179100 0.423903 O\n0.358201 0.179100 0.423903 O\n0.820900 0.641799 0.076097 O\n0.820900 0.179100 0.076097 O\n0.358201 0.179100 0.076097 O\n0.666667 0.333333 0.750000 O\n0.333333 0.666667 0.250000 O\n0.333333 0.666667 0.998906 O\n0.333333 0.666667 0.501094 O\n0.666667 0.333333 0.498906 O\n0.666667 0.333333 0.001094 O\n",
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"formula_full": "Ba12 Li4 Si8 Cl2 O30",
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{
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"structure_string": "Co4 P12 O36\n1.0\n9.460647 0.000000 0.000000\n-2.989908 8.979021 0.000000\n-2.529120 -4.177243 8.212451\nCo P O\n4 12 36\ndirect\n0.257898 0.776275 0.727681 Co\n0.892425 0.695927 0.793351 Co\n0.742102 0.223725 0.272319 Co\n0.107575 0.304073 0.206649 Co\n0.997794 0.394242 0.647928 P\n0.063478 0.796945 0.169344 P\n0.814135 0.906873 0.078024 P\n0.509626 0.157745 0.902357 P\n0.431338 0.665684 0.304446 P\n0.298077 0.436483 0.593179 P\n0.568662 0.334316 0.695554 P\n0.701923 0.563517 0.406821 P\n0.936522 0.203055 0.830656 P\n0.490374 0.842255 0.097643 P\n0.185865 0.093127 0.921976 P\n0.002206 0.605758 0.352072 P\n0.435298 0.983861 0.766978 O\n0.429861 0.404567 0.699527 O\n0.356570 0.804196 0.942345 O\n0.645919 0.378898 0.351557 O\n0.966661 0.276687 0.010305 O\n0.845357 0.633582 0.352263 O\n0.154643 0.366418 0.647737 O\n0.584347 0.301257 0.857307 O\n0.032546 0.574949 0.686638 O\n0.728155 0.486935 0.759480 O\n0.873747 0.092634 0.183933 O\n0.091814 0.164534 0.820872 O\n0.487108 0.815861 0.454007 O\n0.777700 0.066540 0.709069 O\n0.512892 0.184139 0.545993 O\n0.985293 0.368248 0.799363 O\n0.222300 0.933460 0.290931 O\n0.369387 0.196900 0.949942 O\n0.271845 0.513065 0.240520 O\n0.146577 0.737782 0.509424 O\n0.570139 0.595433 0.300473 O\n0.908186 0.835466 0.179128 O\n0.415653 0.698743 0.142693 O\n0.033339 0.723313 0.989695 O\n0.174416 0.139906 0.084047 O\n0.630613 0.803100 0.050058 O\n0.236245 0.326827 0.412337 O\n0.014707 0.631752 0.200637 O\n0.853423 0.262218 0.490576 O\n0.763755 0.673173 0.587663 O\n0.967454 0.425051 0.313362 O\n0.825584 0.860094 0.915953 O\n0.643430 0.195804 0.057655 O\n0.354081 0.621102 0.648443 O\n0.126253 0.907366 0.816067 O\n0.564702 0.016139 0.233022 O\n",
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{
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{
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"structure_string": "V10 Si3 Ge3\n1.0\n0.000000 6.697309 6.727130\n2.405136 0.000000 6.727130\n2.405136 6.697309 0.000000\nV Si Ge\n10 3 3\ndirect\n0.769832 0.423948 0.576052 V\n0.228764 0.578819 0.421181 V\n0.729756 0.925261 0.074739 V\n0.268325 0.072347 0.927653 V\n0.925261 0.729756 0.270244 V\n0.072347 0.268325 0.731675 V\n0.423948 0.769832 0.230168 V\n0.578819 0.228764 0.771236 V\n0.754093 0.249864 0.245907 V\n0.249864 0.754093 0.750136 V\n0.665666 0.665666 0.334334 Si\n0.165391 0.833950 0.166050 Si\n0.833950 0.165391 0.834609 Si\n0.249971 0.249971 0.250029 Ge\n0.749971 0.749971 0.750029 Ge\n0.334042 0.334042 0.665958 Ge\n",
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{
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"structure_string": "V2 Zn2 P2 O10\n1.0\n4.102554 3.618901 0.000000\n-4.102554 3.618901 0.000000\n0.000000 3.281829 6.418359\nV Zn P O\n2 2 2 10\ndirect\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.180625 0.819375 0.250000 Zn\n0.819375 0.180625 0.750000 Zn\n0.849569 0.150431 0.250000 P\n0.150431 0.849569 0.750000 P\n0.699596 0.208410 0.096915 O\n0.791590 0.300404 0.403085 O\n0.300404 0.791590 0.903085 O\n0.208410 0.699596 0.596915 O\n0.202569 0.157380 0.632142 O\n0.842620 0.797431 0.867858 O\n0.797431 0.842620 0.367858 O\n0.157380 0.202569 0.132142 O\n0.589545 0.410455 0.750000 O\n0.410455 0.589545 0.250000 O\n",
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{
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{
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"structure_string": "K4 Zr6 Fe1 Br18\n1.0\n10.662176 0.000000 0.000000\n-2.567348 10.490267 0.000000\n-1.900361 -5.828250 9.022071\nK Zr Fe Br\n4 6 1 18\ndirect\n0.653603 0.310770 0.227879 K\n0.346397 0.689230 0.772120 K\n0.686935 0.660576 0.563344 K\n0.313065 0.339424 0.436656 K\n0.152443 0.822912 0.234387 Zr\n0.847557 0.177088 0.765613 Zr\n0.858516 0.993407 0.135010 Zr\n0.141484 0.006593 0.864990 Zr\n0.147642 0.196977 0.045990 Zr\n0.852358 0.803023 0.954010 Zr\n0.000000 0.000000 0.000000 Fe\n0.007076 0.211783 0.196721 Br\n0.992924 0.788217 0.803279 Br\n0.327616 0.022413 0.310605 Br\n0.672384 0.977587 0.689395 Br\n0.322080 0.423800 0.100397 Br\n0.677920 0.576200 0.899603 Br\n0.003909 0.587562 0.208724 Br\n0.996091 0.412438 0.791276 Br\n0.700916 0.987378 0.288916 Br\n0.299084 0.012622 0.711084 Br\n0.316433 0.223950 0.903365 Br\n0.683567 0.776050 0.096635 Br\n0.013597 0.796942 0.407372 Br\n0.986403 0.203058 0.592628 Br\n0.320120 0.813113 0.109843 Br\n0.679880 0.186887 0.890157 Br\n0.332876 0.617539 0.503557 Br\n0.667124 0.382461 0.496443 Br\n",
"nsites": 29,
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],
"chemical_system": "Br-Fe-K-Zr",
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"volume_molar": 20.955186682912352,
"formula_full": "K4 Zr6 Fe1 Br18",
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},
{
"id": "mp-1173822",
"created_at": "2022-09-04T14:46:55.605405Z",
"structure_string": "Na6 Mg8 Cr2 Si16 O44 F4\n1.0\n10.532215 0.957250 1.758937\n0.704736 8.582749 4.783235\n-0.570596 -0.020854 10.249143\nNa Mg Cr Si O F\n6 8 2 16 44 4\ndirect\n0.000067 0.499811 0.999487 Na\n0.252243 0.276138 0.450808 Na\n0.247757 0.723862 0.549192 Na\n0.499933 0.500189 0.000513 Na\n0.747846 0.273406 0.450547 Na\n0.752154 0.726594 0.549453 Na\n0.999971 0.999406 0.001124 Mg\n0.251987 0.089252 0.820740 Mg\n0.248013 0.910748 0.179260 Mg\n0.500029 0.000594 0.998876 Mg\n0.499934 0.180723 0.638995 Mg\n0.747826 0.090474 0.820638 Mg\n0.752174 0.909526 0.179362 Mg\n0.000066 0.819277 0.361005 Mg\n0.999949 0.178387 0.643639 Cr\n0.500051 0.821613 0.356361 Cr\n0.101562 0.117938 0.341774 Si\n0.102174 0.459525 0.657176 Si\n0.143831 0.634004 0.169345 Si\n0.143541 0.802682 0.828125 Si\n0.356459 0.197318 0.171875 Si\n0.356169 0.365996 0.830655 Si\n0.397826 0.540475 0.342824 Si\n0.398438 0.882062 0.658226 Si\n0.602409 0.115878 0.343777 Si\n0.601210 0.459964 0.658620 Si\n0.643866 0.631020 0.171061 Si\n0.643757 0.804127 0.829817 Si\n0.856243 0.195873 0.170183 Si\n0.856134 0.368980 0.828939 Si\n0.898790 0.540036 0.341380 Si\n0.897591 0.884122 0.656223 Si\n0.035719 0.524217 0.249105 O\n0.098016 0.116461 0.500215 O\n0.034613 0.775113 0.748498 O\n0.101215 0.608631 0.499010 O\n0.131991 0.283754 0.665952 O\n0.106823 0.804032 0.166561 O\n0.148512 0.655917 0.998630 O\n0.214995 0.221936 0.244097 O\n0.136748 0.952468 0.335516 O\n0.104119 0.974720 0.825834 O\n0.213940 0.460435 0.759578 O\n0.286060 0.539565 0.240422 O\n0.351488 0.344083 0.001370 O\n0.395881 0.025280 0.174166 O\n0.363252 0.047532 0.664484 O\n0.285005 0.778064 0.755903 O\n0.393177 0.195968 0.833439 O\n0.368009 0.716246 0.334048 O\n0.398785 0.391369 0.500990 O\n0.465387 0.224887 0.251502 O\n0.401984 0.883539 0.499785 O\n0.464281 0.475783 0.750895 O\n0.534584 0.524322 0.250037 O\n0.601797 0.107177 0.501870 O\n0.535542 0.774115 0.750038 O\n0.597422 0.616551 0.500245 O\n0.636648 0.288387 0.664631 O\n0.604466 0.800421 0.173909 O\n0.649035 0.655079 0.000378 O\n0.714057 0.219121 0.241359 O\n0.632078 0.949003 0.334663 O\n0.606704 0.971073 0.833280 O\n0.714984 0.466311 0.756003 O\n0.785016 0.533689 0.243997 O\n0.850965 0.344921 0.999622 O\n0.893296 0.028927 0.166720 O\n0.867922 0.050997 0.665337 O\n0.785943 0.780879 0.758641 O\n0.895534 0.199579 0.826091 O\n0.863352 0.711613 0.335369 O\n0.902578 0.383449 0.499755 O\n0.964458 0.225885 0.249962 O\n0.898203 0.892823 0.498130 O\n0.965416 0.475678 0.749963 O\n0.147153 0.102557 0.999191 F\n0.352847 0.897443 0.000809 F\n0.647130 0.101519 0.001493 F\n0.852870 0.898481 0.998507 F\n",
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"formula_full": "Na6 Mg8 Cr2 Si16 O44 F4",
"formula_reduced": "Na3Mg4CrSi8(O11F)2",
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]
}