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{
"id": "mp-1023508",
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{
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{
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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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"formula_full": "Li4 Ti8 P8 O36",
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"spacegroup": 62
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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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"O"
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"density": 3.4964488280507457,
"density_atomic": 0.032382801195570195,
"volume": 370.567077490552,
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"formula_full": "Cs2 V1 Br5 O4",
"formula_reduced": "Cs2VBr5O4",
"formula_anonymous": "AB2C4D5",
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"updated_at": "2021-11-28T01:37:50.642000Z",
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{
"id": "mp-603251",
"created_at": "2022-09-04T14:46:55.651271Z",
"structure_string": "Pd1 O1\n1.0\n2.815523 0.000000 0.000000\n0.000000 2.815523 0.000000\n0.000000 0.000000 2.815523\nPd O\n1 1\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 O\n",
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"spacegroup": 221
},
{
"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",
"nsites": 15,
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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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{
"id": "mp-1101586",
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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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"formula_anonymous": "AB3C9",
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{
"id": "mp-1210652",
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"structure_string": "Mg1 H6 Br2\n1.0\n-0.710962 0.000000 7.255370\n-3.152121 3.113155 0.847422\n-3.152121 -3.113155 0.847422\nMg H Br\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.214640 0.901210 0.574281 H\n0.785360 0.098790 0.425719 H\n0.785360 0.425719 0.098790 H\n0.214640 0.574281 0.901210 H\n0.226071 0.727052 0.727052 H\n0.773929 0.272948 0.272948 H\n0.783954 0.770912 0.770912 Br\n0.216046 0.229088 0.229088 Br\n",
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{
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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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},
{
"id": "mp-638141",
"created_at": "2022-09-04T14:46:55.763674Z",
"structure_string": "Li4 Sn20 Rh12\n1.0\n5.468859 0.000000 0.000000\n0.000000 9.911334 0.000000\n0.000000 0.000000 12.963889\nLi Sn Rh\n4 20 12\ndirect\n0.597833 0.108713 0.250000 Li\n0.597833 0.391287 0.750000 Li\n0.402167 0.608713 0.250000 Li\n0.402167 0.891287 0.750000 Li\n0.866423 0.126944 0.062959 Sn\n0.625859 0.826317 0.112840 Sn\n0.133577 0.873056 0.562959 Sn\n0.625859 0.673683 0.612840 Sn\n0.866423 0.126944 0.437041 Sn\n0.133577 0.626944 0.062959 Sn\n0.374141 0.326317 0.112840 Sn\n0.625859 0.826317 0.387160 Sn\n0.133577 0.873056 0.937041 Sn\n0.374141 0.173683 0.887160 Sn\n0.625859 0.673683 0.887160 Sn\n0.374141 0.326317 0.387160 Sn\n0.374141 0.173683 0.612840 Sn\n0.866423 0.373056 0.937041 Sn\n0.842800 0.424107 0.250000 Sn\n0.157200 0.575893 0.750000 Sn\n0.133577 0.626944 0.437041 Sn\n0.842800 0.075893 0.750000 Sn\n0.157200 0.924107 0.250000 Sn\n0.866423 0.373056 0.562959 Sn\n0.646774 0.552282 0.421644 Rh\n0.353226 0.447718 0.921644 Rh\n0.646774 0.552282 0.078356 Rh\n0.646774 0.947718 0.921644 Rh\n0.094646 0.305404 0.750000 Rh\n0.353226 0.052282 0.078356 Rh\n0.353226 0.052282 0.421644 Rh\n0.646774 0.947718 0.578356 Rh\n0.905354 0.805404 0.750000 Rh\n0.905354 0.694596 0.250000 Rh\n0.353226 0.447718 0.578356 Rh\n0.094646 0.194596 0.250000 Rh\n",
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"elements": [
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],
"chemical_system": "Li-Rh-Sn",
"density": 8.594249479526818,
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"volume": 702.690596540069,
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"formula_full": "Li4 Sn20 Rh12",
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"updated_at": "2021-11-28T01:37:50.476000Z",
"spacegroup": 57
}
]
}