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{
"id": "mp-1211368",
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{
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"structure_string": "Na1 La1 Hf1 Nb1 O6\n1.0\n0.000000 -4.082689 -4.082689\n4.082689 0.000000 -4.082689\n4.082689 -4.082689 -0.000000\nNa La Hf Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 La\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748038 0.251962 0.251962 O\n0.251962 0.748038 0.748038 O\n0.748038 0.251962 0.748038 O\n0.251962 0.748038 0.251962 O\n0.748038 0.748038 0.251962 O\n0.251962 0.251962 0.748038 O\n",
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{
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"structure_string": "Si6 O12\n1.0\n-4.508545 4.508545 4.508545\n4.508545 -4.508545 4.508545\n4.508545 4.508545 -4.508545\nSi O\n6 12\ndirect\n0.500000 0.250000 0.750000 Si\n0.500000 0.750000 0.250000 Si\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.500000 0.750000 Si\n0.750000 0.500000 0.250000 Si\n0.352379 0.000000 0.647621 O\n0.647621 0.647621 0.295242 O\n0.352379 0.647621 0.000000 O\n0.352379 0.704758 0.352379 O\n0.647621 0.295242 0.647621 O\n0.000000 0.352379 0.647621 O\n0.704758 0.352379 0.352379 O\n0.647621 0.352379 0.000000 O\n0.000000 0.647621 0.352379 O\n0.295242 0.647621 0.647621 O\n0.352379 0.352379 0.704758 O\n0.647621 0.000000 0.352379 O\n",
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},
{
"id": "mp-571502",
"created_at": "2022-09-04T14:45:12.761857Z",
"structure_string": "Ga8 Bi32 Br32\n1.0\n10.562186 0.000000 0.000000\n0.000000 14.188286 0.000000\n0.000000 0.000000 19.015420\nGa Bi Br\n8 32 32\ndirect\n0.478302 0.797147 0.174947 Ga\n0.993912 0.984868 0.001863 Ga\n0.493912 0.484868 0.498137 Ga\n0.978302 0.297147 0.325053 Ga\n0.021698 0.797147 0.674947 Ga\n0.506088 0.984868 0.501863 Ga\n0.521698 0.297147 0.825053 Ga\n0.006088 0.484868 0.998137 Ga\n0.041987 0.370128 0.567799 Bi\n0.037631 0.727095 0.203074 Bi\n0.612483 0.086121 0.179057 Bi\n0.709386 0.247731 0.083781 Bi\n0.290614 0.747731 0.916219 Bi\n0.458013 0.370128 0.067799 Bi\n0.462369 0.727095 0.703074 Bi\n0.887517 0.086121 0.679057 Bi\n0.958013 0.870128 0.432201 Bi\n0.661490 0.854109 0.784072 Bi\n0.537631 0.227095 0.296926 Bi\n0.636572 0.388106 0.201349 Bi\n0.363428 0.888106 0.798651 Bi\n0.136572 0.888106 0.298651 Bi\n0.112483 0.586121 0.320943 Bi\n0.941200 0.652771 0.448418 Bi\n0.441200 0.152771 0.051582 Bi\n0.790614 0.247731 0.583781 Bi\n0.177604 0.137685 0.699799 Bi\n0.161490 0.354109 0.715928 Bi\n0.322396 0.137685 0.199799 Bi\n0.541987 0.870128 0.932201 Bi\n0.962369 0.227095 0.796926 Bi\n0.863428 0.388106 0.701349 Bi\n0.558800 0.652771 0.948418 Bi\n0.338510 0.354109 0.215928 Bi\n0.838510 0.854109 0.284072 Bi\n0.209386 0.747731 0.416219 Bi\n0.387517 0.586121 0.820943 Bi\n0.058800 0.152771 0.551582 Bi\n0.822396 0.637685 0.300201 Bi\n0.677604 0.637685 0.800201 Bi\n0.831022 0.817684 0.610906 Br\n0.687777 0.376106 0.884158 Br\n0.814138 0.051297 0.944836 Br\n0.685862 0.051297 0.444836 Br\n0.668978 0.817684 0.110906 Br\n0.939749 0.134395 0.313700 Br\n0.996832 0.040961 0.119332 Br\n0.498403 0.364888 0.711428 Br\n0.519896 0.818819 0.499017 Br\n0.331022 0.317684 0.889094 Br\n0.060251 0.634395 0.686300 Br\n0.439749 0.634395 0.186300 Br\n0.480104 0.318819 0.500983 Br\n0.187777 0.876106 0.615842 Br\n0.496832 0.540961 0.380668 Br\n0.185862 0.551297 0.055164 Br\n0.812223 0.376106 0.384158 Br\n0.980104 0.818819 0.999017 Br\n0.679365 0.535119 0.558424 Br\n0.998403 0.864888 0.788572 Br\n0.820635 0.535119 0.058424 Br\n0.003168 0.540961 0.880668 Br\n0.168978 0.317684 0.389094 Br\n0.560251 0.134395 0.813700 Br\n0.503168 0.040961 0.619332 Br\n0.320635 0.035119 0.441576 Br\n0.019896 0.318819 0.000983 Br\n0.501597 0.864888 0.288572 Br\n0.179365 0.035119 0.941576 Br\n0.314138 0.551297 0.555164 Br\n0.312223 0.876106 0.115842 Br\n0.001597 0.364888 0.211428 Br\n",
"nsites": 72,
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"elements": [
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"Bi",
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],
"chemical_system": "Bi-Br-Ga",
"density": 5.711864354621019,
"density_atomic": 0.025266368674302656,
"volume": 2849.637829959638,
"volume_molar": 23.834611287552615,
"formula_full": "Ga8 Bi32 Br32",
"formula_reduced": "Ga(BiBr)4",
"formula_anonymous": "AB4C4",
"energy": -253.01951856,
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"updated_at": "2021-11-28T01:36:54.961000Z",
"spacegroup": 33
},
{
"id": "mp-12990",
"created_at": "2022-09-04T14:45:12.765074Z",
"structure_string": "Ti4 Al2 C2\n1.0\n1.534544 -2.657907 0.000000\n1.534544 2.657907 0.000000\n0.000000 0.000000 13.736366\nTi Al C\n4 2 2\ndirect\n0.333333 0.666667 0.083486 Ti\n0.666667 0.333333 0.583486 Ti\n0.666667 0.333333 0.916514 Ti\n0.333333 0.666667 0.416514 Ti\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Ti4 Al2 C2",
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"formula_anonymous": "ABC2",
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{
"id": "mp-1074925",
"created_at": "2022-09-04T14:45:22.161519Z",
"structure_string": "Mg14 Si8\n1.0\n5.555955 0.000000 0.000000\n-1.079047 5.796336 0.000000\n-1.566347 -1.363110 13.441255\nMg Si\n14 8\ndirect\n0.297042 0.934397 0.194308 Mg\n0.156363 0.483863 0.278842 Mg\n0.904329 0.934557 0.354168 Mg\n0.646726 0.368913 0.327600 Mg\n0.976152 0.497751 0.039946 Mg\n0.144857 0.798100 0.549475 Mg\n0.219176 0.395979 0.863434 Mg\n0.392586 0.302057 0.667007 Mg\n0.454327 0.325055 0.076344 Mg\n0.514767 0.828219 0.999718 Mg\n0.024053 0.984028 0.965049 Mg\n0.343329 0.855644 0.768037 Mg\n0.804124 0.200425 0.530239 Mg\n0.622551 0.682736 0.547838 Mg\n0.669194 0.211329 0.877325 Si\n0.820963 0.107556 0.163598 Si\n0.758963 0.690024 0.180339 Si\n0.938287 0.502757 0.695993 Si\n0.725249 0.609615 0.836872 Si\n0.414735 0.926400 0.401096 Si\n0.280457 0.292568 0.456696 Si\n0.888109 0.060580 0.722348 Si\n",
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{
"id": "mp-557086",
"created_at": "2022-09-04T14:45:12.778003Z",
"structure_string": "Tm4 Mo4 O16 F4\n1.0\n12.323802 0.000000 0.000000\n0.000000 5.214838 0.000000\n0.000000 2.634044 6.104423\nTm Mo O F\n4 4 16 4\ndirect\n0.050467 0.360765 0.800576 Tm\n0.949533 0.639235 0.199424 Tm\n0.550467 0.639235 0.699424 Tm\n0.449533 0.360765 0.300577 Tm\n0.856281 0.920856 0.630314 Mo\n0.643719 0.920856 0.130314 Mo\n0.356281 0.079144 0.869686 Mo\n0.143719 0.079144 0.369686 Mo\n0.068668 0.001208 0.160397 O\n0.564345 0.689127 0.037064 O\n0.346817 0.757952 0.096237 O\n0.279316 0.193756 0.295215 O\n0.653183 0.242048 0.903763 O\n0.779316 0.806244 0.204785 O\n0.568668 0.998792 0.339603 O\n0.435655 0.310873 0.962936 O\n0.931332 0.998792 0.839603 O\n0.720684 0.806244 0.704785 O\n0.064345 0.310873 0.462936 O\n0.220684 0.193756 0.795215 O\n0.153183 0.757952 0.596237 O\n0.935655 0.689127 0.537064 O\n0.431332 0.001208 0.660397 O\n0.846817 0.242048 0.403763 O\n0.097282 0.542887 0.035949 F\n0.402718 0.542887 0.535949 F\n0.597282 0.457113 0.464051 F\n0.902718 0.457113 0.964051 F\n",
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{
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"structure_string": "Ti8 P16 S58\n1.0\n8.826752 10.151695 0.000000\n-8.826752 10.151695 0.000000\n0.000000 1.798314 12.768682\nTi P S\n8 16 58\ndirect\n0.745247 0.445318 0.925982 Ti\n0.813614 0.891124 0.849973 Ti\n0.108968 0.186062 0.649995 Ti\n0.555419 0.256678 0.574819 Ti\n0.445318 0.745247 0.425982 Ti\n0.891124 0.813614 0.349973 Ti\n0.186062 0.108968 0.149995 Ti\n0.256678 0.555419 0.074819 Ti\n0.598627 0.981906 0.940352 P\n0.807558 0.661913 0.884511 P\n0.250330 0.680516 0.859918 P\n0.975267 0.024728 0.750146 P\n0.654253 0.346363 0.750646 P\n0.334318 0.761473 0.649365 P\n0.339279 0.191958 0.614805 P\n0.017162 0.399762 0.558402 P\n0.981906 0.598627 0.440352 P\n0.661913 0.807558 0.384511 P\n0.680516 0.250330 0.359918 P\n0.346363 0.654253 0.250646 P\n0.024728 0.975267 0.250146 P\n0.761473 0.334318 0.149365 P\n0.191958 0.339279 0.114805 P\n0.399762 0.017162 0.058402 P\n0.815104 0.758707 0.995174 S\n0.160833 0.713286 0.989802 S\n0.731184 0.013159 0.979660 S\n0.985065 0.914544 0.872853 S\n0.897548 0.526961 0.907891 S\n0.477843 0.102523 0.933656 S\n0.667658 0.615579 0.888457 S\n0.584713 0.397139 0.887713 S\n0.330159 0.544597 0.889277 S\n0.631230 0.909863 0.809564 S\n0.988011 0.161890 0.799674 S\n0.329890 0.807610 0.803093 S\n0.840279 0.747426 0.747006 S\n0.800337 0.370076 0.762366 S\n0.626967 0.201190 0.740424 S\n0.253453 0.158950 0.752236 S\n0.195535 0.684277 0.690784 S\n0.837852 0.012282 0.700860 S\n0.088007 0.367217 0.690305 S\n0.227350 0.557684 0.631094 S\n0.460056 0.670394 0.611019 S\n0.606439 0.415496 0.611431 S\n0.384499 0.332207 0.611588 S\n0.894998 0.519018 0.562717 S\n0.474971 0.102700 0.591505 S\n0.084927 0.014802 0.627079 S\n0.758707 0.815104 0.495174 S\n0.986341 0.266842 0.519923 S\n0.299917 0.852423 0.520699 S\n0.713286 0.160833 0.489802 S\n0.013159 0.731184 0.479660 S\n0.241636 0.185317 0.504639 S\n0.914544 0.985065 0.372853 S\n0.526961 0.897548 0.407891 S\n0.102523 0.477843 0.433656 S\n0.615579 0.667658 0.388457 S\n0.397139 0.584713 0.387713 S\n0.544597 0.330159 0.389277 S\n0.909863 0.631230 0.309564 S\n0.161890 0.988011 0.299674 S\n0.807610 0.329890 0.303093 S\n0.747426 0.840279 0.247006 S\n0.370076 0.800337 0.262366 S\n0.201190 0.626967 0.240424 S\n0.158950 0.253453 0.252236 S\n0.684277 0.195535 0.190784 S\n0.012282 0.837852 0.200860 S\n0.367217 0.088007 0.190305 S\n0.557684 0.227350 0.131094 S\n0.670394 0.460056 0.111019 S\n0.415496 0.606439 0.111431 S\n0.332207 0.384499 0.111588 S\n0.519018 0.894998 0.062717 S\n0.102700 0.474971 0.091505 S\n0.014802 0.084927 0.127079 S\n0.266842 0.986341 0.019923 S\n0.852423 0.299917 0.020699 S\n0.185317 0.241636 0.004639 S\n",
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{
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{
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"formula_full": "Sb8 Te16 Se8 F48",
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{
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{
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"structure_string": "Sr2 Ta2 N2 O4\n1.0\n4.007502 0.000000 0.000000\n0.000000 5.824052 0.000000\n0.000000 0.000000 5.824082\nSr Ta N O\n2 2 2 4\ndirect\n0.500000 0.764841 0.518821 Sr\n0.500000 0.235159 0.018821 Sr\n0.000000 0.732955 0.017270 Ta\n0.000000 0.267045 0.517270 Ta\n0.000000 0.488399 0.758657 N\n0.000000 0.511601 0.258657 N\n0.500000 0.769528 0.988505 O\n0.000000 0.982741 0.716788 O\n0.000000 0.017259 0.216788 O\n0.500000 0.230472 0.488505 O\n",
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]
}