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{
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"structure_string": "Ca1 Mg14 Sn1 O16\n1.0\n8.745196 0.000000 0.000000\n0.000000 8.745196 0.000000\n0.000000 0.000000 4.414856\nCa Mg Sn O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.255133 0.000000 0.500000 Mg\n0.744867 0.000000 0.500000 Mg\n0.241500 0.500000 0.500000 Mg\n0.758500 0.500000 0.500000 Mg\n0.000000 0.255133 0.500000 Mg\n0.500000 0.241500 0.500000 Mg\n0.000000 0.744867 0.500000 Mg\n0.500000 0.758500 0.500000 Mg\n0.248891 0.248891 0.000000 Mg\n0.751109 0.248891 0.000000 Mg\n0.248891 0.751109 0.000000 Mg\n0.751109 0.751109 0.000000 Mg\n0.500000 0.500000 0.000000 Sn\n0.000000 0.260322 0.000000 O\n0.500000 0.230085 0.000000 O\n0.000000 0.739678 0.000000 O\n0.500000 0.769915 0.000000 O\n0.250297 0.250297 0.500000 O\n0.749703 0.250297 0.500000 O\n0.250297 0.749703 0.500000 O\n0.749703 0.749703 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.260322 0.000000 0.000000 O\n0.739678 0.000000 0.000000 O\n0.230085 0.500000 0.000000 O\n0.769915 0.500000 0.000000 O\n",
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{
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"structure_string": "Nb4 V3 Fe1 Se20\n1.0\n3.491557 0.000000 0.000000\n0.000000 9.476560 0.000000\n0.000000 1.126724 18.743518\nNb V Fe Se\n4 3 1 20\ndirect\n0.500000 0.598928 0.679056 Nb\n0.500000 0.094206 0.182854 Nb\n0.000000 0.908015 0.816091 Nb\n0.000000 0.402673 0.319165 Nb\n0.000000 0.392470 0.047907 V\n0.500000 0.608541 0.951273 V\n0.500000 0.089147 0.458479 V\n0.000000 0.900276 0.549295 Fe\n0.000000 0.427732 0.618164 Se\n0.000000 0.923056 0.122225 Se\n0.500000 0.076267 0.877941 Se\n0.500000 0.574648 0.379492 Se\n0.000000 0.808983 0.676040 Se\n0.000000 0.304732 0.182985 Se\n0.500000 0.698064 0.814855 Se\n0.500000 0.191099 0.320982 Se\n0.000000 0.422263 0.744449 Se\n0.000000 0.917901 0.247976 Se\n0.500000 0.084990 0.751398 Se\n0.500000 0.581040 0.253810 Se\n0.500000 0.721321 0.543533 Se\n0.500000 0.198406 0.044650 Se\n0.000000 0.802533 0.954671 Se\n0.000000 0.290909 0.456853 Se\n0.500000 0.059186 0.582797 Se\n0.500000 0.570803 0.080094 Se\n0.000000 0.429862 0.919143 Se\n0.000000 0.921950 0.423822 Se\n",
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{
"id": "mp-757617",
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"structure_string": "Li3 Mn2 V5 O12\n1.0\n4.498396 2.670318 0.000000\n-4.498396 2.670318 0.000000\n0.000000 1.545441 9.715188\nLi Mn V O\n3 2 5 12\ndirect\n0.681984 0.850925 0.746863 Li\n0.149075 0.318016 0.253137 Li\n0.077546 0.922454 0.500000 Li\n0.745815 0.254185 0.500000 Mn\n0.240433 0.759567 0.000000 Mn\n0.916474 0.083526 0.000000 V\n0.577011 0.422989 0.000000 V\n0.418710 0.581290 0.500000 V\n0.500861 0.001141 0.253286 V\n0.998859 0.499139 0.746714 V\n0.841996 0.340862 0.123217 O\n0.659138 0.158004 0.876783 O\n0.918352 0.761440 0.879692 O\n0.733018 0.544589 0.606856 O\n0.455411 0.266982 0.393144 O\n0.759615 0.960601 0.390345 O\n0.557186 0.740959 0.114581 O\n0.238560 0.081648 0.120308 O\n0.376414 0.810567 0.625954 O\n0.259041 0.442814 0.885419 O\n0.039399 0.240385 0.609655 O\n0.189433 0.623586 0.374046 O\n",
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{
"id": "mp-1233715",
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"structure_string": "Mg1 V12 Zn6 O24\n1.0\n6.152368 -0.019528 0.078237\n3.059112 5.285278 -0.002734\n9.400435 5.149254 15.170478\nMg V Zn O\n1 12 6 24\ndirect\n0.680220 0.088297 0.548361 Mg\n0.993169 0.507945 0.163555 V\n0.492468 0.506839 0.163411 V\n0.989919 0.506005 0.499098 V\n0.492185 0.009655 0.163513 V\n0.473481 0.518971 0.328927 V\n0.461942 0.576431 0.485016 V\n0.008631 0.486110 0.839416 V\n0.464493 0.006105 0.484995 V\n0.498996 0.996157 0.838916 V\n0.532861 0.482241 0.668677 V\n0.500175 0.489039 0.838359 V\n0.873726 0.875558 0.958013 V\n0.115081 0.119656 0.048481 Zn\n0.106651 0.151521 0.363188 Zn\n0.495027 0.497754 0.002849 Zn\n0.135329 0.120561 0.708355 Zn\n0.869726 0.889541 0.283271 Zn\n0.935770 0.808049 0.651464 Zn\n0.248769 0.256806 0.090219 O\n0.247070 0.275047 0.234284 O\n0.249504 0.723285 0.090199 O\n0.715706 0.256412 0.089759 O\n0.273788 0.754067 0.239251 O\n0.241590 0.280744 0.409618 O\n0.723551 0.297217 0.242771 O\n0.743089 0.747544 0.086956 O\n0.240352 0.747879 0.409427 O\n0.284765 0.250836 0.571466 O\n0.723005 0.749295 0.243143 O\n0.698699 0.268327 0.421371 O\n0.306653 0.722485 0.583713 O\n0.266568 0.261436 0.756029 O\n0.770450 0.233511 0.594391 O\n0.741519 0.752710 0.417155 O\n0.255709 0.255806 0.910797 O\n0.280269 0.705579 0.756634 O\n0.771217 0.714313 0.593806 O\n0.728253 0.238158 0.761343 O\n0.268940 0.751670 0.912205 O\n0.742242 0.718823 0.774214 O\n0.741564 0.266429 0.913369 O\n0.752282 0.739354 0.913584 O\n",
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{
"id": "mp-1046185",
"created_at": "2022-09-04T14:42:45.581594Z",
"structure_string": "Ca8 Ta8 V4 O32\n1.0\n5.526234 -0.016098 -0.079566\n-0.115678 5.831191 8.208240\n0.018254 -12.114813 3.718080\nCa Ta V O\n8 8 4 32\ndirect\n0.755459 0.582987 0.555823 Ca\n0.755459 0.582982 0.055820 Ca\n0.742187 0.416520 0.264149 Ca\n0.742184 0.416515 0.764147 Ca\n0.242246 0.416801 0.444811 Ca\n0.242245 0.416800 0.944807 Ca\n0.255411 0.583153 0.736458 Ca\n0.255406 0.583147 0.236456 Ca\n0.757935 0.224398 0.481804 Ta\n0.757940 0.224390 0.981798 Ta\n0.739683 0.775263 0.869574 Ta\n0.739691 0.775265 0.369575 Ta\n0.239682 0.775401 0.518887 Ta\n0.239688 0.775396 0.018883 Ta\n0.257901 0.224393 0.131114 Ta\n0.257911 0.224394 0.631117 Ta\n0.748797 0.999885 0.683453 V\n0.248750 0.999873 0.817335 V\n0.748792 0.999890 0.183441 V\n0.248758 0.999868 0.317345 V\n0.090623 0.141687 0.473089 O\n0.090617 0.141685 0.973089 O\n0.406872 0.857906 0.902072 O\n0.406868 0.857906 0.402073 O\n0.906833 0.857899 0.527701 O\n0.906828 0.857898 0.027700 O\n0.590749 0.141920 0.098748 O\n0.590751 0.141921 0.598750 O\n0.595866 0.114791 0.352230 O\n0.595878 0.114793 0.852237 O\n0.901612 0.884922 0.794769 O\n0.901619 0.884925 0.294767 O\n0.401574 0.884976 0.648512 O\n0.401589 0.884977 0.148519 O\n0.095910 0.114881 0.206032 O\n0.095918 0.114884 0.706028 O\n0.501166 0.362078 0.559883 O\n0.501162 0.362080 0.059886 O\n0.996484 0.637630 0.378890 O\n0.996487 0.637630 0.878890 O\n0.001153 0.362112 0.621754 O\n0.001153 0.362112 0.121756 O\n0.496455 0.637646 0.440752 O\n0.496455 0.637648 0.940756 O\n0.343898 0.370304 0.266801 O\n0.343895 0.370307 0.766797 O\n0.153675 0.629515 0.581662 O\n0.153669 0.629517 0.081665 O\n0.653744 0.629463 0.733845 O\n0.653740 0.629462 0.233841 O\n0.844036 0.370156 0.418954 O\n0.844033 0.370155 0.918957 O\n",
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{
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{
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"structure_string": "K2 Ta2 Ge6 O18\n1.0\n3.542094 -6.135086 0.000000\n3.542094 6.135086 0.000000\n0.000000 0.000000 10.292232\nK Ta Ge O\n2 2 6 18\ndirect\n0.666667 0.333333 0.000000 K\n0.666667 0.333333 0.500000 K\n0.333333 0.666667 0.000000 Ta\n0.333333 0.666667 0.500000 Ta\n0.072798 0.289703 0.250000 Ge\n0.216906 0.927202 0.250000 Ge\n0.710297 0.783094 0.250000 Ge\n0.710297 0.927202 0.750000 Ge\n0.216906 0.289703 0.750000 Ge\n0.072798 0.783094 0.750000 Ge\n0.266091 0.199447 0.250000 O\n0.933356 0.733909 0.250000 O\n0.800553 0.066644 0.250000 O\n0.800553 0.733909 0.750000 O\n0.933356 0.199447 0.750000 O\n0.266091 0.066644 0.750000 O\n0.096854 0.439881 0.109761 O\n0.343027 0.903146 0.390239 O\n0.560119 0.656973 0.390239 O\n0.560119 0.656973 0.109761 O\n0.343027 0.903146 0.109761 O\n0.560119 0.903146 0.890239 O\n0.343027 0.439881 0.890239 O\n0.096854 0.656973 0.890239 O\n0.343027 0.439881 0.609761 O\n0.096854 0.656973 0.609761 O\n0.096854 0.439881 0.390239 O\n0.560119 0.903146 0.609761 O\n",
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{
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"structure_string": "Ag8 Te2 P4 O28\n1.0\n18.793978 0.000000 0.000000\n0.000000 5.596478 0.000000\n0.000000 3.742186 5.551821\nAg Te P O\n8 2 4 28\ndirect\n0.321456 0.954843 0.425602 Ag\n0.178544 0.954843 0.925602 Ag\n0.678544 0.045157 0.574398 Ag\n0.821456 0.045157 0.074398 Ag\n0.064814 0.765280 0.614102 Ag\n0.435186 0.765280 0.114102 Ag\n0.935186 0.234720 0.385898 Ag\n0.564814 0.234720 0.885898 Ag\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.168481 0.275600 0.406518 P\n0.331519 0.275600 0.906518 P\n0.831519 0.724400 0.593482 P\n0.668481 0.724400 0.093482 P\n0.449060 0.763917 0.806728 O\n0.050940 0.763917 0.306728 O\n0.550940 0.236083 0.193272 O\n0.949060 0.236083 0.693272 O\n0.577427 0.158474 0.610522 O\n0.922573 0.158474 0.110522 O\n0.422573 0.841526 0.389478 O\n0.077427 0.841526 0.889478 O\n0.442574 0.333857 0.405146 O\n0.057426 0.333857 0.905146 O\n0.557426 0.666143 0.594854 O\n0.942574 0.666143 0.094854 O\n0.285424 0.009475 0.972092 O\n0.214576 0.009475 0.472092 O\n0.714576 0.990525 0.027908 O\n0.785424 0.990525 0.527908 O\n0.198545 0.538652 0.177642 O\n0.301455 0.538652 0.677642 O\n0.801455 0.461348 0.822358 O\n0.698545 0.461348 0.322358 O\n0.172606 0.339731 0.606704 O\n0.327394 0.339731 0.106704 O\n0.827394 0.660269 0.393296 O\n0.672606 0.660269 0.893296 O\n0.091175 0.196092 0.376817 O\n0.408825 0.196092 0.876817 O\n0.908825 0.803908 0.623183 O\n0.591175 0.803908 0.123183 O\n",
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O\n0.930011 0.130696 0.879207 O\n0.930011 0.120794 0.251489 O\n0.930012 0.748511 0.869305 O\n0.644317 0.661155 0.099326 O\n0.644317 0.900670 0.561826 O\n0.644318 0.438170 0.338844 O\n0.355683 0.338845 0.900674 O\n0.355683 0.099330 0.438174 O\n0.355682 0.561830 0.661156 O\n0.552414 0.810519 0.223584 O\n0.552413 0.776416 0.586937 O\n0.552413 0.413060 0.189478 O\n0.447586 0.189481 0.776416 O\n0.447587 0.223584 0.413063 O\n0.447587 0.586940 0.810522 O\n0.186985 0.756666 0.978575 O\n0.186985 0.021426 0.778091 O\n0.186985 0.221909 0.243334 O\n0.813015 0.243334 0.021425 O\n0.813015 0.978574 0.221909 O\n0.813015 0.778091 0.756666 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Si",
"Ag",
"S",
"O"
],
"chemical_system": "Ag-O-S-Si",
"density": 3.1292286009336463,
"density_atomic": 0.0732116246863443,
"volume": 2458.625945963664,
"volume_molar": 8.225661957100742,
"formula_full": "Si6 Ag12 S36 O126",
"formula_reduced": "SiAg2(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1143.7968969,
"energy_per_atom": -6.354427205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.2348969,
"band_gap": 3.5310999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.137000Z",
"spacegroup": 147
}
]
}