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{
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{
"id": "mp-973561",
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{
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"structure_string": "Ga4 Cu4 O8\n1.0\n5.370198 0.000000 0.000000\n0.000000 5.513302 0.000000\n0.000000 0.000000 6.659926\nGa Cu O\n4 4 8\ndirect\n0.002371 0.579732 0.376310 Ga\n0.502371 0.420268 0.623690 Ga\n0.502371 0.920268 0.876310 Ga\n0.002371 0.079732 0.123690 Ga\n0.504109 0.944220 0.367537 Cu\n0.004109 0.055780 0.632463 Cu\n0.004109 0.555780 0.867537 Cu\n0.504109 0.444220 0.132463 Cu\n0.904605 0.907355 0.356235 O\n0.404605 0.092645 0.643765 O\n0.404605 0.592645 0.856235 O\n0.904605 0.407355 0.143765 O\n0.851715 0.942312 0.896758 O\n0.351715 0.057688 0.103242 O\n0.351715 0.557688 0.396758 O\n0.851715 0.442312 0.603242 O\n",
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"formula_full": "Ga4 Cu4 O8",
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},
{
"id": "mp-759229",
"created_at": "2022-09-04T14:42:05.069249Z",
"structure_string": "Li16 Fe8 P8 O32 F8\n1.0\n5.124178 0.000000 0.000000\n0.000000 13.094160 0.000000\n0.000000 6.370499 11.448589\nLi Fe P O F\n16 8 8 32 8\ndirect\n0.733904 0.348092 0.826814 Li\n0.730249 0.577588 0.597305 Li\n0.230249 0.422412 0.902695 Li\n0.722643 0.850709 0.324346 Li\n0.233904 0.651908 0.673186 Li\n0.274106 0.920731 0.171279 Li\n0.774106 0.079269 0.328721 Li\n0.777357 0.850709 0.824346 Li\n0.222643 0.149291 0.175654 Li\n0.225894 0.920731 0.671279 Li\n0.725894 0.079269 0.828721 Li\n0.766096 0.348092 0.326814 Li\n0.277357 0.149291 0.675654 Li\n0.769751 0.577588 0.097305 Li\n0.269751 0.422412 0.402695 Li\n0.266096 0.651908 0.173186 Li\n0.275191 0.422219 0.673085 Fe\n0.775191 0.577781 0.826915 Fe\n0.227781 0.923744 0.402802 Fe\n0.727781 0.076256 0.097198 Fe\n0.272219 0.923744 0.902802 Fe\n0.772219 0.076256 0.597198 Fe\n0.224809 0.422219 0.173085 Fe\n0.724809 0.577781 0.326915 Fe\n0.217058 0.165535 0.919180 P\n0.213558 0.666572 0.417640 P\n0.286442 0.666572 0.917640 P\n0.717058 0.834465 0.580820 P\n0.282942 0.165535 0.419180 P\n0.713558 0.333428 0.082360 P\n0.786442 0.333428 0.582360 P\n0.782942 0.834465 0.080820 P\n0.911016 0.155795 0.925064 O\n0.667621 0.394522 0.647827 O\n0.300967 0.295419 0.853352 O\n0.908057 0.661268 0.412992 O\n0.307445 0.604092 0.546194 O\n0.807445 0.395908 0.953806 O\n0.311484 0.794964 0.357928 O\n0.670737 0.897779 0.145911 O\n0.800967 0.704581 0.646648 O\n0.167621 0.605478 0.852173 O\n0.591943 0.661268 0.912992 O\n0.829095 0.891747 0.455146 O\n0.411016 0.844205 0.574936 O\n0.329095 0.108253 0.044854 O\n0.188516 0.794964 0.857928 O\n0.829263 0.897779 0.645911 O\n0.170737 0.102221 0.354089 O\n0.811484 0.205036 0.142072 O\n0.670905 0.891747 0.955146 O\n0.588984 0.155795 0.425064 O\n0.170905 0.108253 0.544854 O\n0.408057 0.338732 0.087008 O\n0.832379 0.394522 0.147827 O\n0.199033 0.295419 0.353352 O\n0.329263 0.102221 0.854089 O\n0.688516 0.205036 0.642072 O\n0.192555 0.604092 0.046194 O\n0.692555 0.395908 0.453806 O\n0.091943 0.338732 0.587008 O\n0.699033 0.704581 0.146648 O\n0.332379 0.605478 0.352173 O\n0.088984 0.844205 0.074936 O\n0.986892 0.489337 0.736159 F\n0.486892 0.510663 0.763841 F\n0.020310 0.989629 0.232352 F\n0.520310 0.010371 0.267648 F\n0.479690 0.989629 0.732352 F\n0.979690 0.010371 0.767648 F\n0.513108 0.489337 0.236159 F\n0.013108 0.510663 0.263841 F\n",
"nsites": 72,
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"elements": [
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"formula_full": "Li16 Fe8 P8 O32 F8",
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"formula_anonymous": "ABCD2E4",
"energy": -502.4968359,
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"updated_at": "2021-11-28T01:35:38.661000Z",
"spacegroup": 14
},
{
"id": "mp-1103730",
"created_at": "2022-09-04T14:42:05.072156Z",
"structure_string": "Na4 Mg1 Ge2 Se6\n1.0\n6.038518 3.910301 0.000000\n-6.038518 3.910301 0.000000\n0.000000 2.056535 6.850959\nNa Mg Ge Se\n4 1 2 6\ndirect\n0.519304 0.480696 0.000000 Na\n0.672309 0.327691 0.500000 Na\n0.981165 0.018835 0.500000 Na\n0.347865 0.652135 0.500000 Na\n0.156631 0.843369 0.000000 Mg\n0.669487 0.002916 0.057094 Ge\n0.997084 0.330513 0.942906 Ge\n0.771798 0.763232 0.236295 Se\n0.236768 0.228202 0.763705 Se\n0.550128 0.905867 0.778392 Se\n0.094133 0.449872 0.221608 Se\n0.400074 0.050245 0.251301 Se\n0.949755 0.599926 0.748699 Se\n",
"nsites": 13,
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"elements": [
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"Ge",
"Se"
],
"chemical_system": "Ge-Mg-Na-Se",
"density": 3.773932717271349,
"density_atomic": 0.040181064112635195,
"volume": 323.53548336994055,
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"formula_full": "Na4 Mg1 Ge2 Se6",
"formula_reduced": "Na4Mg(GeSe3)2",
"formula_anonymous": "AB2C4D6",
"energy": -51.39764092,
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"spacegroup": 5
},
{
"id": "mp-1096185",
"created_at": "2022-09-04T14:42:05.073073Z",
"structure_string": "Ti2 Cu1 Os1\n1.0\n-4.767375 5.204576 7.437358\n4.767375 -5.204576 7.437358\n4.767375 5.204576 -7.437358\nTi Cu Os\n2 1 1\ndirect\n0.000000 0.272045 0.272045 Ti\n0.000000 0.727955 0.727955 Ti\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
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],
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"formula_full": "Ti2 Cu1 Os1",
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"spacegroup": 71
},
{
"id": "mp-760306",
"created_at": "2022-09-04T14:42:05.074452Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.881581 0.000000 0.000000\n-0.338945 5.839489 0.000000\n-0.003354 -0.172689 15.931841\nMn O F\n12 5 19\ndirect\n0.989018 0.147568 0.577782 Mn\n0.005776 0.851358 0.754118 Mn\n0.023960 0.164787 0.915299 Mn\n0.980811 0.151595 0.248631 Mn\n0.975296 0.833441 0.417411 Mn\n0.995267 0.827939 0.092286 Mn\n0.505496 0.357412 0.413914 Mn\n0.493226 0.329867 0.075444 Mn\n0.485094 0.321255 0.750976 Mn\n0.478895 0.645011 0.917743 Mn\n0.512965 0.675395 0.581608 Mn\n0.529685 0.668421 0.253618 Mn\n0.784615 0.882416 0.520431 O\n0.778362 0.881623 0.198618 O\n0.714700 0.628530 0.358723 O\n0.278047 0.381133 0.968135 O\n0.209956 0.112787 0.812805 O\n0.761943 0.101734 0.691480 F\n0.768189 0.131331 0.358653 F\n0.799940 0.122304 0.022260 F\n0.758316 0.889836 0.869511 F\n0.734258 0.398264 0.859217 F\n0.732711 0.611942 0.697291 F\n0.726275 0.386041 0.529017 F\n0.734375 0.381325 0.185587 F\n0.726195 0.617172 0.024807 F\n0.272314 0.616480 0.803643 F\n0.265091 0.388587 0.634968 F\n0.259006 0.603036 0.473597 F\n0.297917 0.623849 0.147259 F\n0.271378 0.390949 0.297533 F\n0.232315 0.105402 0.465479 F\n0.237444 0.897811 0.640969 F\n0.235504 0.874843 0.982393 F\n0.230906 0.117529 0.143941 F\n0.214753 0.881028 0.314853 F\n",
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{
"id": "mp-1236003",
"created_at": "2022-09-04T14:42:05.082091Z",
"structure_string": "Li1 Bi3 Pb1 W1 Cl1 O8\n1.0\n4.126545 0.000000 0.000000\n0.000000 4.084258 0.000000\n0.000000 0.000000 14.988879\nLi Bi Pb W Cl O\n1 3 1 1 1 8\ndirect\n0.500000 0.000000 0.443238 Li\n0.500000 0.500000 0.145100 Bi\n0.000000 0.000000 0.296536 Bi\n0.000000 0.000000 0.672643 Bi\n0.500000 0.500000 0.830910 Pb\n0.000000 0.000000 0.011661 W\n0.500000 0.500000 0.504349 Cl\n0.000000 0.000000 0.144297 O\n0.500000 0.000000 0.029341 O\n0.000000 0.500000 0.028092 O\n0.000000 0.000000 0.888247 O\n0.500000 0.000000 0.732340 O\n0.000000 0.500000 0.734315 O\n0.500000 0.000000 0.251471 O\n0.000000 0.500000 0.246406 O\n",
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],
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"formula_full": "Li1 Bi3 Pb1 W1 Cl1 O8",
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{
"id": "mp-570948",
"created_at": "2022-09-04T14:42:05.088322Z",
"structure_string": "Li4 Ca4 Ga4 N8\n1.0\n6.974227 0.000000 0.000000\n0.000000 5.820766 0.000000\n0.000000 0.007469 5.936603\nLi Ca Ga N\n4 4 4 8\ndirect\n0.105670 0.632450 0.409458 Li\n0.894330 0.367550 0.590542 Li\n0.394330 0.632450 0.909458 Li\n0.605670 0.367550 0.090542 Li\n0.626748 0.022470 0.757467 Ca\n0.373252 0.977530 0.242533 Ca\n0.873252 0.022470 0.257467 Ca\n0.126748 0.977530 0.742533 Ca\n0.359584 0.375857 0.578289 Ga\n0.140416 0.375857 0.078289 Ga\n0.640416 0.624143 0.421711 Ga\n0.859584 0.624143 0.921711 Ga\n0.137681 0.259466 0.402238 N\n0.637681 0.740534 0.097762 N\n0.111484 0.721824 0.069306 N\n0.862319 0.740534 0.597762 N\n0.388516 0.721824 0.569306 N\n0.888516 0.278176 0.930694 N\n0.611484 0.278176 0.430694 N\n0.362319 0.259466 0.902238 N\n",
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{
"id": "mp-556327",
"created_at": "2022-09-04T14:42:05.092811Z",
"structure_string": "K12 Hg6 C12 S12 Br12 N12\n1.0\n6.616253 -11.459687 0.000000\n6.616253 11.459687 0.000000\n0.000000 0.000000 11.701733\nK Hg C S Br N\n12 6 12 12 12 12\ndirect\n0.856624 0.531596 0.250000 K\n0.333333 0.666667 0.451938 K\n0.674972 0.143376 0.250000 K\n0.143376 0.468404 0.750000 K\n0.666667 0.333333 0.951938 K\n0.325028 0.856624 0.750000 K\n0.468404 0.325028 0.250000 K\n0.333333 0.666667 0.048062 K\n0.531596 0.674972 0.750000 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.548062 K\n0.000000 0.000000 0.000000 K\n0.862221 0.673391 0.750000 Hg\n0.811170 0.137779 0.750000 Hg\n0.673391 0.811170 0.250000 Hg\n0.137779 0.326609 0.250000 Hg\n0.326609 0.188830 0.750000 Hg\n0.188830 0.862221 0.250000 Hg\n0.066841 0.659968 0.587107 C\n0.406872 0.066841 0.087107 C\n0.340032 0.406872 0.587107 C\n0.933159 0.340032 0.412893 C\n0.659968 0.593128 0.412893 C\n0.593128 0.933159 0.912893 C\n0.659968 0.593128 0.087107 C\n0.593128 0.933159 0.587107 C\n0.066841 0.659968 0.912893 C\n0.933159 0.340032 0.087107 C\n0.340032 0.406872 0.912893 C\n0.406872 0.066841 0.412893 C\n0.947548 0.663376 0.946708 S\n0.284172 0.947548 0.053292 S\n0.052452 0.336624 0.053292 S\n0.284172 0.947548 0.446708 S\n0.715828 0.052452 0.946708 S\n0.052452 0.336624 0.446708 S\n0.663376 0.715828 0.446708 S\n0.336624 0.284172 0.946708 S\n0.715828 0.052452 0.553292 S\n0.336624 0.284172 0.553292 S\n0.663376 0.715828 0.053292 S\n0.947548 0.663376 0.553292 S\n0.858861 0.363409 0.750000 Br\n0.180023 0.148153 0.250000 Br\n0.851847 0.031870 0.250000 Br\n0.636591 0.495452 0.750000 Br\n0.141139 0.636591 0.250000 Br\n0.968130 0.819977 0.250000 Br\n0.495452 0.858861 0.250000 Br\n0.819977 0.851847 0.750000 Br\n0.031870 0.180023 0.750000 Br\n0.363409 0.504548 0.250000 Br\n0.504548 0.141139 0.750000 Br\n0.148153 0.968130 0.750000 Br\n0.846092 0.341578 0.393826 N\n0.341578 0.495486 0.893826 N\n0.153908 0.658422 0.893826 N\n0.495486 0.153908 0.393826 N\n0.846092 0.341578 0.106174 N\n0.504514 0.846092 0.606174 N\n0.495486 0.153908 0.106174 N\n0.658422 0.504514 0.393826 N\n0.504514 0.846092 0.893826 N\n0.341578 0.495486 0.606174 N\n0.658422 0.504514 0.106174 N\n0.153908 0.658422 0.606174 N\n",
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