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{
"id": "mp-1182806",
"created_at": "2022-09-04T14:45:23.282095Z",
"structure_string": "K16 Fe4\n1.0\n-6.428810 6.428822 24.936320\n6.428810 -6.428822 24.936320\n6.428822 6.428810 -24.936320\nK Fe\n16 4\ndirect\n0.773093 0.120274 0.009822 K\n0.110452 0.763272 0.990178 K\n0.639548 0.486728 0.509822 K\n0.976907 0.129726 0.490178 K\n0.879726 0.889548 0.652820 K\n0.236728 0.226907 0.347180 K\n0.513272 0.023093 0.152820 K\n0.870274 0.360452 0.847180 K\n0.609176 0.637768 0.354025 K\n0.283742 0.255151 0.645975 K\n0.466258 0.994849 0.854025 K\n0.140824 0.612232 0.145975 K\n0.362232 0.716258 0.971409 K\n0.744849 0.390824 0.028591 K\n0.005151 0.859176 0.471409 K\n0.387768 0.533742 0.528591 K\n0.993234 0.493234 0.500000 Fe\n0.756766 0.756766 0.000000 Fe\n0.506766 0.006766 0.500000 Fe\n0.243234 0.243234 0.000000 Fe\n",
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"elements": [
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"density": 0.3419623530735992,
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"formula_full": "K16 Fe4",
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"updated_at": "2021-11-28T01:36:59.926000Z",
"spacegroup": 88
},
{
"id": "mp-683970",
"created_at": "2022-09-04T14:43:21.346027Z",
"structure_string": "Si64 O128\n1.0\n9.748698 0.000000 0.000000\n0.000000 20.486218 0.000000\n0.000000 0.000000 20.598196\nSi O\n64 128\ndirect\n0.500000 0.422434 0.322691 Si\n0.163494 0.427251 0.104119 Si\n0.352580 0.392583 0.208019 Si\n0.646020 0.312366 0.901617 Si\n0.836506 0.427251 0.895881 Si\n0.836506 0.427251 0.104119 Si\n0.353980 0.687634 0.098383 Si\n0.646020 0.687634 0.098383 Si\n0.647198 0.209801 0.605958 Si\n0.500000 0.925102 0.188294 Si\n0.500000 0.325856 0.422992 Si\n0.163494 0.572749 0.104119 Si\n0.500000 0.674144 0.422992 Si\n0.352580 0.607417 0.791981 Si\n0.500000 0.812946 0.073880 Si\n0.500000 0.422434 0.677309 Si\n0.352802 0.209801 0.605958 Si\n0.646020 0.100063 0.686825 Si\n0.500000 0.325856 0.577008 Si\n0.646020 0.899937 0.686825 Si\n0.352802 0.209801 0.394042 Si\n0.352580 0.392583 0.791981 Si\n0.836505 0.894965 0.572407 Si\n0.647198 0.790199 0.394042 Si\n0.836505 0.105035 0.572407 Si\n0.163495 0.894965 0.427593 Si\n0.163495 0.105035 0.572407 Si\n0.353980 0.100063 0.686825 Si\n0.500000 0.577566 0.677309 Si\n0.647420 0.392583 0.791981 Si\n0.500000 0.674144 0.577008 Si\n0.500000 0.074898 0.811706 Si\n0.500000 0.925102 0.811706 Si\n0.353980 0.899937 0.686825 Si\n0.500000 0.187054 0.073880 Si\n0.163494 0.572749 0.895881 Si\n0.500000 0.812946 0.926120 Si\n0.646020 0.312366 0.098383 Si\n0.647198 0.790199 0.605958 Si\n0.500000 0.187054 0.926120 Si\n0.500000 0.074898 0.188294 Si\n0.647420 0.607417 0.791981 Si\n0.352802 0.790199 0.605958 Si\n0.353980 0.312366 0.098383 Si\n0.352802 0.790199 0.394042 Si\n0.353980 0.687634 0.901617 Si\n0.647420 0.392583 0.208019 Si\n0.647420 0.607417 0.208019 Si\n0.163494 0.427251 0.895881 Si\n0.836505 0.105035 0.427593 Si\n0.352580 0.607417 0.208019 Si\n0.646020 0.899937 0.313175 Si\n0.353980 0.100063 0.313175 Si\n0.647198 0.209801 0.394042 Si\n0.836505 0.894965 0.427593 Si\n0.353980 0.899937 0.313175 Si\n0.163495 0.105035 0.427593 Si\n0.163495 0.894965 0.572407 Si\n0.646020 0.100063 0.313175 Si\n0.353980 0.312366 0.901617 Si\n0.646020 0.687634 0.901617 Si\n0.836506 0.572749 0.104119 Si\n0.836506 0.572749 0.895881 Si\n0.500000 0.577566 0.322691 Si\n0.360274 0.083092 0.234846 O\n0.655167 0.180147 0.680190 O\n0.236006 0.637223 0.069845 O\n0.220033 0.431042 0.820868 O\n0.500000 0.843210 0.000000 O\n0.220033 0.431042 0.179132 O\n0.360188 0.233839 0.081007 O\n0.500000 0.425166 0.816115 O\n0.779967 0.568958 0.179132 O\n0.235782 0.929002 0.636910 O\n0.359900 0.605196 0.286893 O\n0.500000 0.072991 0.657930 O\n0.500000 0.658051 0.928024 O\n0.500000 0.599888 0.602608 O\n0.344048 0.681829 0.821891 O\n0.639726 0.083092 0.234846 O\n0.000000 0.103919 0.414070 O\n0.764218 0.929002 0.363090 O\n0.500000 0.599888 0.397392 O\n0.500000 0.127950 0.128139 O\n0.500000 0.328883 0.500000 O\n0.360188 0.766161 0.918993 O\n0.359900 0.394804 0.286893 O\n0.655952 0.681829 0.178109 O\n0.500000 0.156790 0.000000 O\n0.779744 0.819658 0.431938 O\n0.220033 0.568958 0.179132 O\n0.763994 0.637223 0.069845 O\n0.500000 0.814936 0.573890 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O\n0.806959 0.072711 0.500000 O\n0.500000 0.872050 0.871861 O\n0.344833 0.180147 0.319810 O\n0.220256 0.180342 0.568062 O\n0.640079 0.289018 0.603151 O\n0.235782 0.070998 0.363090 O\n0.640100 0.394804 0.713107 O\n0.500000 0.185064 0.573890 O\n0.806967 0.500000 0.072010 O\n0.779967 0.431042 0.179132 O\n0.500000 0.425166 0.183885 O\n0.000000 0.896081 0.585930 O\n0.640079 0.710982 0.603151 O\n0.236006 0.362777 0.930155 O\n0.193041 0.072711 0.500000 O\n0.000000 0.896081 0.414070 O\n0.500000 0.400112 0.602608 O\n0.220033 0.568958 0.820868 O\n0.500000 0.341949 0.071976 O\n0.779967 0.431042 0.820868 O\n0.235782 0.070998 0.636910 O\n0.359921 0.289018 0.396849 O\n0.639726 0.083092 0.765154 O\n0.500000 0.658051 0.071976 O\n0.359921 0.289018 0.603151 O\n0.763994 0.362777 0.930155 O\n0.639726 0.916908 0.765154 O\n0.235782 0.929002 0.363090 O\n0.360274 0.916908 0.765154 O\n0.193041 0.927289 0.500000 O\n0.500000 0.127950 0.871861 O\n0.640100 0.394804 0.286893 O\n0.500000 0.872050 0.128139 O\n",
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"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.5522171743730009,
"density_atomic": 0.046672776336217775,
"volume": 4113.747136379569,
"volume_molar": 12.902898076210773,
"formula_full": "Si64 O128",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1582.72440006,
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"updated_at": "2021-11-28T01:36:21.544000Z",
"spacegroup": 47
},
{
"id": "mp-1199188",
"created_at": "2022-09-04T14:44:04.044407Z",
"structure_string": "Ti8 Si28 H168 C56 Cl24 O8\n1.0\n12.465276 0.000000 -3.559562\n0.000000 17.613396 0.000000\n0.028402 0.000000 18.719800\nTi Si H C Cl O\n8 28 168 56 24 8\ndirect\n0.416222 0.898735 0.948486 Ti\n0.916222 0.601265 0.448486 Ti\n0.583778 0.101265 0.051514 Ti\n0.083778 0.398735 0.551514 Ti\n0.418582 0.988458 0.158488 Ti\n0.918582 0.511542 0.658488 Ti\n0.581418 0.011542 0.841512 Ti\n0.081418 0.488458 0.341512 Ti\n0.556970 0.256461 0.157936 Si\n0.056970 0.243539 0.657936 Si\n0.443030 0.743539 0.842064 Si\n0.943030 0.756461 0.342064 Si\n0.301098 0.149458 0.203750 Si\n0.801098 0.350542 0.703750 Si\n0.698902 0.850542 0.796250 Si\n0.198902 0.649458 0.296250 Si\n0.369377 0.258906 0.153589 Si\n0.869377 0.241094 0.653589 Si\n0.630623 0.741094 0.846411 Si\n0.130623 0.758906 0.346411 Si\n0.116630 0.125248 0.134912 Si\n0.616630 0.374752 0.634912 Si\n0.883370 0.874752 0.865088 Si\n0.383370 0.625248 0.365088 Si\n0.311410 0.156071 0.334435 Si\n0.811410 0.343929 0.834435 Si\n0.688590 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"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Al",
"Sr"
],
"chemical_system": "Al-O-Sr",
"density": 4.016682390597946,
"density_atomic": 0.06445415223259401,
"volume": 4095.934720346799,
"volume_molar": 9.343293723371085,
"formula_full": "Sr72 Al48 O144",
"formula_reduced": "Sr3Al2O6",
"formula_anonymous": "A2B3C6",
"energy": -1896.49520365,
"energy_per_atom": -7.183693953219697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1797.56720365,
"band_gap": 4.2291,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.119000Z",
"spacegroup": 205
},
{
"id": "mp-1199402",
"created_at": "2022-09-04T14:45:18.757889Z",
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"elements": [
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"formula_full": "C216 F120",
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"updated_at": "2021-11-28T01:36:56.969000Z",
"spacegroup": 4
},
{
"id": "mp-31307",
"created_at": "2022-09-04T14:43:59.300663Z",
"structure_string": "Ba32 Sn16 Se80\n1.0\n12.571135 0.000000 0.000000\n0.000000 17.593366 0.000000\n0.000000 0.000000 18.447931\nBa Sn Se\n32 16 80\ndirect\n0.363367 0.177449 0.003208 Ba\n0.863367 0.322551 0.996792 Ba\n0.636633 0.677449 0.496792 Ba\n0.136633 0.822551 0.503208 Ba\n0.358425 0.177450 0.253829 Ba\n0.858425 0.322550 0.746171 Ba\n0.641575 0.677450 0.246171 Ba\n0.141575 0.822550 0.753829 Ba\n0.495464 0.427381 0.743451 Ba\n0.995464 0.072619 0.256549 Ba\n0.504536 0.927381 0.756549 Ba\n0.004536 0.572619 0.243451 Ba\n0.489023 0.434484 0.494184 Ba\n0.989023 0.065516 0.505816 Ba\n0.510977 0.934484 0.005816 Ba\n0.010977 0.565516 0.994184 Ba\n0.366314 0.176811 0.753482 Ba\n0.866314 0.323189 0.246518 Ba\n0.633686 0.676811 0.746518 Ba\n0.133686 0.823189 0.253482 Ba\n0.867180 0.317437 0.496488 Ba\n0.367180 0.182563 0.503512 Ba\n0.132820 0.817437 0.003512 Ba\n0.632820 0.682563 0.996488 Ba\n0.005591 0.566505 0.746136 Ba\n0.505591 0.933495 0.253864 Ba\n0.994409 0.066505 0.753864 Ba\n0.494409 0.433495 0.246136 Ba\n0.006946 0.568759 0.493849 Ba\n0.506946 0.931241 0.506151 Ba\n0.993054 0.068759 0.006151 Ba\n0.493054 0.431241 0.993849 Ba\n0.184736 0.371206 0.871383 Sn\n0.684736 0.128794 0.128617 Sn\n0.815264 0.871206 0.628617 Sn\n0.315264 0.628794 0.371383 Sn\n0.181479 0.367352 0.072814 Sn\n0.681479 0.132648 0.927186 Sn\n0.818521 0.867352 0.427186 Sn\n0.318521 0.632648 0.572814 Sn\n0.679371 0.130338 0.328686 Sn\n0.179371 0.369662 0.671314 Sn\n0.320629 0.630338 0.171314 Sn\n0.820629 0.869662 0.828686 Sn\n0.151519 0.314157 0.360044 Sn\n0.651519 0.185843 0.639956 Sn\n0.848481 0.814157 0.139956 Sn\n0.348481 0.685843 0.860044 Sn\n0.357570 0.325199 0.369831 Se\n0.857570 0.174801 0.630169 Se\n0.642430 0.825199 0.130169 Se\n0.142430 0.674801 0.869831 Se\n0.362148 0.324570 0.123623 Se\n0.862148 0.175430 0.876377 Se\n0.637852 0.824570 0.376377 Se\n0.137852 0.675430 0.623623 Se\n0.013918 0.422590 0.368513 Se\n0.513918 0.077410 0.631487 Se\n0.986082 0.922590 0.131487 Se\n0.486082 0.577410 0.868513 Se\n0.508102 0.074987 0.879408 Se\n0.008102 0.425013 0.120592 Se\n0.491898 0.574987 0.620592 Se\n0.991898 0.925013 0.379408 Se\n0.379889 0.315951 0.872877 Se\n0.879889 0.184049 0.127123 Se\n0.620111 0.815951 0.627123 Se\n0.120111 0.684049 0.372877 Se\n0.857486 0.173998 0.381014 Se\n0.357486 0.326002 0.618986 Se\n0.142514 0.673998 0.118986 Se\n0.642514 0.826002 0.881014 Se\n0.489842 0.075248 0.131492 Se\n0.989842 0.424752 0.868508 Se\n0.510158 0.575248 0.368508 Se\n0.010158 0.924752 0.631492 Se\n0.621118 0.238429 0.241861 Se\n0.121118 0.261571 0.758139 Se\n0.378882 0.738429 0.258139 Se\n0.878882 0.761571 0.741861 Se\n0.188247 0.101282 0.128324 Se\n0.688247 0.398718 0.871676 Se\n0.811753 0.601282 0.371676 Se\n0.311753 0.898718 0.628324 Se\n0.508268 0.076625 0.383098 Se\n0.008268 0.423375 0.616902 Se\n0.491732 0.576625 0.116902 Se\n0.991732 0.923375 0.883098 Se\n0.239028 0.474411 0.761799 Se\n0.739028 0.025589 0.238201 Se\n0.760972 0.974411 0.738201 Se\n0.260972 0.525589 0.261799 Se\n0.621392 0.237129 0.019866 Se\n0.121392 0.262871 0.980134 Se\n0.378608 0.737129 0.480134 Se\n0.878608 0.762871 0.519866 Se\n0.188741 0.103709 0.387401 Se\n0.688741 0.396291 0.612599 Se\n0.811259 0.603709 0.112599 Se\n0.311259 0.896291 0.887401 Se\n0.187610 0.107401 0.880374 Se\n0.687610 0.392599 0.119626 Se\n0.812390 0.607401 0.619626 Se\n0.312390 0.892599 0.380374 Se\n0.239386 0.472691 0.981239 Se\n0.739386 0.027309 0.018761 Se\n0.760614 0.972691 0.518761 Se\n0.260614 0.527309 0.481239 Se\n0.811068 0.608402 0.873585 Se\n0.311068 0.891598 0.126415 Se\n0.188932 0.108402 0.626415 Se\n0.688932 0.391598 0.373585 Se\n0.248743 0.996059 0.053229 Se\n0.748743 0.503941 0.946771 Se\n0.751257 0.496059 0.446771 Se\n0.251257 0.003941 0.553229 Se\n0.250381 0.997283 0.306701 Se\n0.750381 0.502717 0.693299 Se\n0.749619 0.497283 0.193299 Se\n0.249619 0.002717 0.806701 Se\n0.112451 0.234099 0.474077 Se\n0.612451 0.265901 0.525923 Se\n0.887549 0.734099 0.025923 Se\n0.387549 0.765901 0.974077 Se\n0.110357 0.248448 0.238674 Se\n0.610357 0.251552 0.761326 Se\n0.889643 0.748448 0.261326 Se\n0.389643 0.751552 0.738674 Se\n",
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"elements": [
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],
"chemical_system": "Ba-Se-Sn",
"density": 5.132330094499807,
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"volume": 4080.1026864279265,
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"formula_full": "Ba32 Sn16 Se80",
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"updated_at": "2021-11-28T01:36:09.051000Z",
"spacegroup": 19
}
]
}