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{
"id": "mp-1202498",
"created_at": "2022-09-04T14:42:58.084192Z",
"structure_string": "Ba18 Ge46 O114\n1.0\n-5.943354 -10.294191 -0.000000\n-5.915836 10.278304 0.000000\n0.000000 0.000000 -19.511141\nBa Ge O\n18 46 114\ndirect\n0.000532 0.678617 0.762022 Ba\n0.677832 0.000000 0.762186 Ba\n0.321914 0.321383 0.762022 Ba\n0.999468 0.321383 0.262022 Ba\n0.322168 1.000000 0.262186 Ba\n0.678086 0.678617 0.262022 Ba\n0.000028 0.683479 0.551738 Ba\n0.683722 0.000000 0.551701 Ba\n0.316549 0.316521 0.551738 Ba\n0.999972 0.316521 0.051738 Ba\n0.316278 1.000000 0.051701 Ba\n0.683451 0.683479 0.051738 Ba\n0.000399 0.695494 0.970435 Ba\n0.694603 0.000000 0.969763 Ba\n0.304905 0.304506 0.970435 Ba\n0.999601 0.304506 0.470435 Ba\n0.305397 1.000000 0.469763 Ba\n0.695095 0.695494 0.470435 Ba\n0.000204 0.000000 0.498137 Ge\n0.999796 1.000000 0.998137 Ge\n0.666775 0.333374 0.772638 Ge\n0.333401 0.666626 0.772638 Ge\n0.333225 0.666626 0.272638 Ge\n0.666599 0.333374 0.272638 Ge\n0.666831 0.333347 0.522886 Ge\n0.333484 0.666653 0.522886 Ge\n0.333169 0.666653 0.022886 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O\n0.424101 0.817268 0.831026 O\n0.183009 0.607204 0.831082 O\n0.182781 0.575777 0.331113 O\n0.393167 0.817268 0.331026 O\n0.424194 0.607204 0.331082 O\n0.607004 0.424223 0.331113 O\n0.575899 0.182732 0.331026 O\n0.816991 0.392796 0.331082 O\n0.819948 0.414886 0.579075 O\n0.594914 0.179839 0.578792 O\n0.585303 0.405426 0.578775 O\n0.405062 0.585114 0.579075 O\n0.415075 0.820161 0.578792 O\n0.179878 0.594574 0.578775 O\n0.180052 0.585114 0.079075 O\n0.405086 0.820161 0.078792 O\n0.414697 0.594574 0.078775 O\n0.594938 0.414886 0.079075 O\n0.584925 0.179839 0.078792 O\n0.820122 0.405426 0.078775 O\n",
"nsites": 178,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O",
"density": 5.328348851538915,
"density_atomic": 0.07478700067406964,
"volume": 2380.092775424228,
"volume_molar": 8.052389727788634,
"formula_full": "Ba18 Ge46 O114",
"formula_reduced": "Ba9Ge23O57",
"formula_anonymous": "A9B23C57",
"energy": -1226.10512646,
"energy_per_atom": -6.88823104752809,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0209999999999999,
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"total_magnetization": 8.0007371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.435000Z",
"spacegroup": 36
},
{
"id": "mp-24198",
"created_at": "2022-09-04T14:47:21.474868Z",
"structure_string": "Cr8 Hg8 H144 N48 Cl40\n1.0\n14.120443 -0.000000 8.152441\n4.706814 13.312881 8.152441\n0.000000 0.000000 16.304883\nH N Cl Cr Hg\n144 48 40 8 8\ndirect\n0.997433 0.927359 0.187090 H\n0.572641 0.312910 0.111882 H\n0.111882 0.502567 0.572641 H\n0.572641 0.111882 0.502567 H\n0.312910 0.502567 0.111882 H\n0.312910 0.111882 0.572641 H\n0.111882 0.312910 0.502567 H\n0.187090 0.997433 0.927359 H\n0.927359 0.187090 0.997433 H\n0.388118 0.997433 0.187090 H\n0.927359 0.388118 0.187090 H\n0.388118 0.927359 0.997433 H\n0.187090 0.927359 0.388118 H\n0.997433 0.187090 0.388118 H\n0.997433 0.388118 0.927359 H\n0.111882 0.572641 0.312910 H\n0.502567 0.111882 0.312910 H\n0.502567 0.572641 0.111882 H\n0.572641 0.502567 0.312910 H\n0.312910 0.572641 0.502567 H\n0.502567 0.312910 0.572641 H\n0.187090 0.388118 0.997433 H\n0.388118 0.187090 0.927359 H\n0.927359 0.997433 0.388118 H\n0.002567 0.072641 0.812910 H\n0.427359 0.687090 0.888118 H\n0.888118 0.497433 0.427359 H\n0.427359 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Cl\n0.313018 0.313018 0.560946 Cl\n0.560946 0.313018 0.313018 Cl\n0.313018 0.560946 0.313018 Cl\n0.939054 0.186982 0.186982 Cl\n0.186982 0.939054 0.186982 Cl\n0.186982 0.186982 0.939054 Cl\n0.313018 0.313018 0.313018 Cl\n0.813018 0.813018 0.813018 Cl\n0.686982 0.686982 0.439054 Cl\n0.439054 0.686982 0.686982 Cl\n0.686982 0.439054 0.686982 Cl\n0.060946 0.813018 0.813018 Cl\n0.813018 0.060946 0.813018 Cl\n0.813018 0.813018 0.060946 Cl\n0.686982 0.686982 0.686982 Cl\n0.250000 0.419383 0.080617 Cl\n0.080617 0.419383 0.750000 Cl\n0.750000 0.250000 0.080617 Cl\n0.080617 0.750000 0.250000 Cl\n0.419383 0.250000 0.750000 Cl\n0.419383 0.750000 0.080617 Cl\n0.750000 0.419383 0.250000 Cl\n0.080617 0.250000 0.419383 Cl\n0.419383 0.080617 0.250000 Cl\n0.250000 0.080617 0.750000 Cl\n0.250000 0.750000 0.419383 Cl\n0.750000 0.080617 0.419383 Cl\n0.750000 0.580617 0.919383 Cl\n0.919383 0.580617 0.250000 Cl\n0.250000 0.750000 0.919383 Cl\n0.919383 0.250000 0.750000 Cl\n0.580617 0.750000 0.250000 Cl\n0.580617 0.250000 0.919383 Cl\n0.250000 0.580617 0.750000 Cl\n0.919383 0.750000 0.580617 Cl\n0.580617 0.919383 0.750000 Cl\n0.750000 0.919383 0.250000 Cl\n0.750000 0.250000 0.580617 Cl\n0.250000 0.919383 0.580617 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Hg\n0.250000 0.250000 0.750000 Hg\n0.750000 0.250000 0.250000 Hg\n0.250000 0.750000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.750000 0.750000 0.250000 Hg\n0.250000 0.750000 0.750000 Hg\n0.750000 0.250000 0.750000 Hg\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Cr",
"Hg"
],
"chemical_system": "Cl-Cr-H-Hg-N",
"density": 2.305900653181307,
"density_atomic": 0.08091212776159619,
"volume": 3065.0534952030976,
"volume_molar": 7.442815961710902,
"formula_full": "Cr8 Hg8 H144 N48 Cl40",
"formula_reduced": "CrHgH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1226.03622768,
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"elements": [
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"formula_full": "Rb14 Na3 Al17 Si31 O96",
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"updated_at": "2021-11-28T01:37:04.289000Z",
"spacegroup": 1
},
{
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"updated_at": "2021-11-28T01:34:52.343000Z",
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},
{
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"updated_at": "2021-11-28T01:34:53.974000Z",
"spacegroup": 14
},
{
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},
{
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N\n0.323297 0.225733 0.822780 N\n0.176703 0.225733 0.322780 N\n0.823297 0.725733 0.677220 N\n0.888195 0.193307 0.552457 N\n0.111805 0.693307 0.447543 N\n0.388195 0.693307 0.947543 N\n0.611805 0.193307 0.052457 N\n0.351906 0.731892 0.352868 N\n0.648094 0.231892 0.647132 N\n0.851906 0.231892 0.147132 N\n0.148094 0.731892 0.852868 N\n0.571082 0.109823 0.520818 N\n0.428918 0.609823 0.479182 N\n0.071082 0.609823 0.979182 N\n0.928918 0.109823 0.020818 N\n0.774315 0.692999 0.539035 N\n0.225685 0.192999 0.460965 N\n0.274315 0.192999 0.960965 N\n0.725685 0.692999 0.039035 N\n0.357362 0.893260 0.485601 N\n0.642638 0.393260 0.514399 N\n0.857362 0.393260 0.014399 N\n0.142638 0.893260 0.985601 N\n",
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"elements": [
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"H",
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],
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"density": 1.6714571053581952,
"density_atomic": 0.08140082649111402,
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"volume_molar": 7.3981322052760685,
"formula_full": "Li12 As28 H156 N52",
"formula_reduced": "Li3As7(H3N)13",
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"updated_at": "2021-11-28T01:38:17.406000Z",
"spacegroup": 33
},
{
"id": "mp-1247663",
"created_at": "2022-09-04T14:46:00.157885Z",
"structure_string": "Ca32 Ti12 Mn20 O88\n1.0\n10.932562 -0.037064 -0.135601\n-0.051009 15.602211 0.035711\n-0.131854 0.025351 10.946598\nCa Ti Mn O\n32 12 20 88\ndirect\n0.979835 0.116206 0.519399 Ca\n0.982014 0.117494 0.019139 Ca\n0.012143 0.625496 0.506493 Ca\n0.004633 0.624592 0.991445 Ca\n0.542191 0.119567 0.487079 Ca\n0.541702 0.122669 0.986474 Ca\n0.524706 0.623847 0.504152 Ca\n0.528242 0.623713 0.001525 Ca\n0.498496 0.390287 0.001200 Ca\n0.496058 0.391966 0.504568 Ca\n0.504948 0.855779 0.992747 Ca\n0.500175 0.854806 0.494714 Ca\n0.966178 0.389621 0.997869 Ca\n0.963141 0.388241 0.507625 Ca\n0.967336 0.866119 0.007435 Ca\n0.968206 0.866759 0.507968 Ca\n0.239023 0.398433 0.260562 Ca\n0.235264 0.399014 0.756113 Ca\n0.233725 0.858725 0.261147 Ca\n0.230883 0.859222 0.758592 Ca\n0.726357 0.388427 0.254831 Ca\n0.729049 0.389127 0.755951 Ca\n0.725159 0.863090 0.243767 Ca\n0.727313 0.861599 0.745210 Ca\n0.223358 0.118483 0.219734 Ca\n0.225851 0.117894 0.721357 Ca\n0.275609 0.627687 0.270950 Ca\n0.267391 0.627278 0.754156 Ca\n0.773694 0.120328 0.253994 Ca\n0.772952 0.122848 0.754082 Ca\n0.757019 0.624293 0.254965 Ca\n0.767993 0.623322 0.756268 Ca\n0.991060 0.989995 0.260191 Ti\n0.989868 0.992485 0.759874 Ti\n0.998492 0.502195 0.254894 Ti\n0.237306 0.989339 0.006075 Ti\n0.236104 0.991981 0.505194 Ti\n0.249541 0.509506 0.010647 Ti\n0.264775 0.240025 0.930373 Ti\n0.262728 0.235257 0.432811 Ti\n0.251759 0.744374 0.009425 Ti\n0.985045 0.256744 0.272977 Ti\n0.989381 0.256899 0.770755 Ti\n0.000107 0.743504 0.251836 Ti\n0.001395 0.502284 0.749742 Mn\n0.502324 0.993098 0.228324 Mn\n0.503326 0.992396 0.728430 Mn\n0.497716 0.502644 0.256399 Mn\n0.496413 0.504009 0.754675 Mn\n0.250879 0.506899 0.506597 Mn\n0.744112 0.996405 0.991995 Mn\n0.744779 0.994920 0.492257 Mn\n0.748012 0.501610 0.004367 Mn\n0.747188 0.502749 0.506441 Mn\n0.250629 0.748896 0.508401 Mn\n0.746332 0.251851 0.008237 Mn\n0.744661 0.251182 0.506203 Mn\n0.751494 0.746426 0.999770 Mn\n0.750737 0.746470 0.501224 Mn\n0.001081 0.748484 0.751402 Mn\n0.510342 0.253103 0.255660 Mn\n0.514184 0.254310 0.754157 Mn\n0.498443 0.745685 0.254455 Mn\n0.498181 0.745244 0.752318 Mn\n0.109567 0.777370 0.109819 O\n0.109563 0.777022 0.606652 O\n0.560001 0.253707 0.088308 O\n0.580362 0.253740 0.586869 O\n0.608032 0.761935 0.113720 O\n0.612155 0.761414 0.610473 O\n0.390948 0.177907 0.357218 O\n0.391164 0.180499 0.853253 O\n0.397382 0.728824 0.404172 O\n0.390360 0.728077 0.908922 O\n0.917067 0.241333 0.420900 O\n0.929939 0.243192 0.920377 O\n0.898602 0.729495 0.390233 O\n0.894202 0.733072 0.895466 O\n0.171275 0.253054 0.290315 O\n0.173809 0.252332 0.786053 O\n0.149739 0.736665 0.356718 O\n0.147002 0.734347 0.860249 O\n0.659218 0.225985 0.351816 O\n0.661880 0.225778 0.854164 O\n0.643734 0.728335 0.356803 O\n0.643610 0.726306 0.860968 O\n0.352191 0.762433 0.154078 O\n0.351473 0.767839 0.650723 O\n0.855565 0.272646 0.162539 O\n0.856709 0.270556 0.660773 O\n0.860509 0.771210 0.144156 O\n0.861785 0.772550 0.643928 O\n0.356312 0.486900 0.147446 O\n0.353640 0.486764 0.648855 O\n0.364011 0.035967 0.108103 O\n0.365678 0.035856 0.608128 O\n0.862131 0.479429 0.143484 O\n0.859895 0.478026 0.645939 O\n0.861430 0.979219 0.148954 O\n0.860472 0.979257 0.647733 O\n0.167733 0.014701 0.352008 O\n0.170407 0.016323 0.855055 O\n0.151214 0.516094 0.354975 O\n0.146920 0.516806 0.859020 O\n0.635728 0.028090 0.346510 O\n0.634241 0.030029 0.845420 O\n0.641899 0.519358 0.360477 O\n0.640002 0.521861 0.862982 O\n0.393410 0.518005 0.403978 O\n0.388245 0.517628 0.903508 O\n0.896012 0.013105 0.396181 O\n0.894286 0.014921 0.895748 O\n0.901094 0.518088 0.389307 O\n0.896395 0.514237 0.889362 O\n0.113469 0.468504 0.105239 O\n0.108628 0.476301 0.603295 O\n0.109179 0.984777 0.108586 O\n0.109618 0.983925 0.609005 O\n0.606287 0.486031 0.121186 O\n0.605372 0.488222 0.620885 O\n0.602164 0.982480 0.082325 O\n0.602602 0.981331 0.582016 O\n0.013283 0.376286 0.293065 O\n0.016410 0.376233 0.784589 O\n0.014622 0.876165 0.294602 O\n0.017515 0.879669 0.797474 O\n0.492300 0.377733 0.286967 O\n0.497150 0.379034 0.783645 O\n0.498097 0.870464 0.281506 O\n0.500712 0.869609 0.781449 O\n0.487511 0.624849 0.215549 O\n0.481868 0.625348 0.715714 O\n0.998590 0.130420 0.231719 O\n0.999748 0.128444 0.730833 O\n0.999513 0.624872 0.210059 O\n0.993626 0.622203 0.717005 O\n0.185222 0.167613 0.028989 O\n0.184053 0.158637 0.526684 O\n0.226698 0.624798 0.048507 O\n0.229828 0.631569 0.540545 O\n0.756723 0.127014 0.041444 O\n0.755370 0.125671 0.538046 O\n0.753403 0.623687 0.041530 O\n0.750761 0.624571 0.540439 O\n0.290488 0.340905 0.491932 O\n0.286203 0.350220 0.977964 O\n0.281290 0.882660 0.474296 O\n0.281790 0.879868 0.976084 O\n0.746300 0.376592 0.470180 O\n0.745176 0.376697 0.970576 O\n0.752003 0.869745 0.458763 O\n0.748854 0.870380 0.960600 O\n",
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],
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"density": 3.8813204095470413,
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"formula_full": "Ca32 Ti12 Mn20 O88",
"formula_reduced": "Ca8Ti3Mn5O22",
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"energy": -1222.26313622,
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"updated_at": "2021-11-28T01:37:20.764000Z",
"spacegroup": 1
}
]
}