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{
"id": "mp-1179716",
"created_at": "2022-09-04T14:46:05.638243Z",
"structure_string": "Rb4 H4 C4 O12\n1.0\n3.435413 4.668937 0.000000\n-3.435413 4.668937 0.000000\n0.000000 3.297989 10.805400\nRb H C O\n4 4 4 12\ndirect\n0.974806 0.303929 0.864556 Rb\n0.696071 0.025194 0.635444 Rb\n0.025194 0.696071 0.135444 Rb\n0.303929 0.974806 0.364556 Rb\n0.371001 0.579569 0.649254 H\n0.420431 0.628999 0.850746 H\n0.628999 0.420431 0.350746 H\n0.579569 0.371001 0.149254 H\n0.087870 0.455660 0.549879 C\n0.544340 0.912130 0.950121 C\n0.912130 0.544340 0.450121 C\n0.455660 0.087870 0.049879 C\n0.165149 0.228021 0.587157 O\n0.771979 0.834851 0.912843 O\n0.834851 0.771979 0.412843 O\n0.228021 0.165149 0.087157 O\n0.136362 0.625771 0.586323 O\n0.374229 0.863638 0.913677 O\n0.863638 0.374229 0.413677 O\n0.625771 0.136362 0.086323 O\n0.526977 0.554452 0.683462 O\n0.445548 0.473023 0.816538 O\n0.473023 0.445548 0.316538 O\n0.554452 0.526977 0.183462 O\n",
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},
{
"id": "mp-1078706",
"created_at": "2022-09-04T14:46:05.651095Z",
"structure_string": "Ba2 Co1 Cu2 S2 O2\n1.0\n-2.003227 2.003227 9.882984\n2.003227 -2.003227 9.882984\n2.003227 2.003227 -9.882984\nBa Co Cu S O\n2 1 2 2 2\ndirect\n0.597142 0.597142 0.000000 Ba\n0.402858 0.402858 0.000000 Ba\n0.000000 0.000000 0.000000 Co\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.818794 0.818794 0.000000 S\n0.181206 0.181206 0.000000 S\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 9,
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],
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"density": 5.8283570102180455,
"density_atomic": 0.05673278397246401,
"volume": 158.63843389684996,
"volume_molar": 10.614921987475398,
"formula_full": "Ba2 Co1 Cu2 S2 O2",
"formula_reduced": "Ba2CoCu2(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -50.71730318,
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"updated_at": "2021-11-28T01:37:15.934000Z",
"spacegroup": 139
},
{
"id": "mp-1045695",
"created_at": "2022-09-04T14:46:05.680422Z",
"structure_string": "Ba4 Mg2 Cu2 Sb4 F28\n1.0\n5.352124 0.000000 0.000000\n-2.590318 -7.265348 0.000000\n-0.189895 0.031954 -16.222547\nBa Mg Cu Sb F\n4 2 2 4 28\ndirect\n0.735802 0.646026 0.372800 Ba\n0.909404 0.648204 0.872590 Ba\n0.264198 0.353974 0.627200 Ba\n0.090596 0.351796 0.127410 Ba\n0.450177 0.001142 0.252567 Mg\n0.549823 0.998858 0.747433 Mg\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.845641 0.773417 0.124771 Sb\n0.154359 0.226583 0.875229 Sb\n0.932325 0.774330 0.623126 Sb\n0.067675 0.225670 0.376874 Sb\n0.845327 0.021675 0.671267 F\n0.586968 0.699135 0.548957 F\n0.413032 0.300865 0.451043 F\n0.119096 0.503327 0.395227 F\n0.593590 0.939546 0.391880 F\n0.662702 0.064140 0.106484 F\n0.112002 0.696812 0.051818 F\n0.810204 0.976055 0.829953 F\n0.991512 0.645917 0.217627 F\n0.880904 0.496673 0.604773 F\n0.562364 0.787520 0.238364 F\n0.616347 0.498223 0.104057 F\n0.227135 0.787533 0.736548 F\n0.437636 0.212480 0.761636 F\n0.337298 0.935860 0.893516 F\n0.008488 0.354083 0.782373 F\n0.291539 0.163546 0.012094 F\n0.154673 0.978325 0.328733 F\n0.708461 0.836454 0.987906 F\n0.866909 0.158074 0.513977 F\n0.887998 0.303188 0.948182 F\n0.772865 0.212467 0.263452 F\n0.664990 0.651989 0.715006 F\n0.133091 0.841926 0.486023 F\n0.406410 0.060454 0.608120 F\n0.189796 0.023945 0.170047 F\n0.335010 0.348011 0.284994 F\n0.383653 0.501777 0.895943 F\n",
"nsites": 40,
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],
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"density": 4.59087286703936,
"density_atomic": 0.06341008892804671,
"volume": 630.8144441397831,
"volume_molar": 9.497133440127326,
"formula_full": "Ba4 Mg2 Cu2 Sb4 F28",
"formula_reduced": "Ba2MgCuSb2F14",
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"updated_at": "2021-11-28T01:37:25.248000Z",
"spacegroup": 2
},
{
"id": "mp-1228098",
"created_at": "2022-09-04T14:46:05.014038Z",
"structure_string": "Ho12 Ge22\n1.0\n0.000106 -0.013310 4.003478\n4.017749 -0.554538 0.000270\n-6.407707 46.970959 -0.104915\nHo Ge\n12 22\ndirect\n0.236205 0.105904 0.047086 Ho\n0.233455 0.958045 0.383698 Ho\n0.236736 0.109853 0.716397 Ho\n0.732658 0.042972 0.282992 Ho\n0.731118 0.930141 0.638401 Ho\n0.732251 0.923585 0.970102 Ho\n0.244493 0.791623 0.118980 Ho\n0.246290 0.714017 0.456878 Ho\n0.248015 0.790931 0.789907 Ho\n0.740437 0.273577 0.209003 Ho\n0.745184 0.241384 0.553071 Ho\n0.747423 0.233795 0.880479 Ho\n0.234978 0.491608 0.269700 Ge\n0.229604 0.393810 0.610415 Ge\n0.231519 0.385144 0.942078 Ge\n0.734851 0.575222 0.037243 Ge\n0.735964 0.509710 0.396900 Ge\n0.734429 0.573241 0.704413 Ge\n0.239046 0.853688 0.232215 Ge\n0.246098 0.794725 0.575528 Ge\n0.246273 0.786083 0.906496 Ge\n0.741087 0.228393 0.093932 Ge\n0.744340 0.145457 0.434750 Ge\n0.743364 0.221443 0.764260 Ge\n0.247055 0.657428 0.176704 Ge\n0.254958 0.650576 0.518305 Ge\n0.252386 0.653904 0.848695 Ge\n0.745948 0.333599 0.147740 Ge\n0.753104 0.306943 0.490829 Ge\n0.750767 0.339895 0.819053 Ge\n0.231560 0.476024 0.998086 Ge\n0.210317 0.273923 0.333648 Ge\n0.230619 0.481652 0.666372 Ge\n0.703467 0.730704 0.332980 Ge\n",
"nsites": 34,
"nelements": 2,
"elements": [
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"Ge"
],
"chemical_system": "Ge-Ho",
"density": 8.01320821936718,
"density_atomic": 0.04586566586968854,
"volume": 741.2952446084455,
"volume_molar": 13.12995384632556,
"formula_full": "Ho12 Ge22",
"formula_reduced": "Ho6Ge11",
"formula_anonymous": "A6B11",
"energy": -174.86770721,
"energy_per_atom": -5.143167859117646,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.714000Z",
"spacegroup": 1
},
{
"id": "mp-20872",
"created_at": "2022-09-04T14:46:05.017282Z",
"structure_string": "Sr1 Al2 Pb2\n1.0\n-2.277601 2.277601 7.070003\n2.277601 -2.277601 7.070003\n2.277601 2.277601 -7.070003\nSr Al Pb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.378620 0.378620 0.000000 Pb\n0.621380 0.621380 0.000000 Pb\n",
"nsites": 5,
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"elements": [
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"Al",
"Pb"
],
"chemical_system": "Al-Pb-Sr",
"density": 6.293261691557148,
"density_atomic": 0.03408278894929097,
"volume": 146.70160964348008,
"volume_molar": 17.66915485983221,
"formula_full": "Sr1 Al2 Pb2",
"formula_reduced": "Sr(AlPb)2",
"formula_anonymous": "AB2C2",
"energy": -16.92403697,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:20.675000Z",
"spacegroup": 139
},
{
"id": "mp-1101389",
"created_at": "2022-09-04T14:46:05.018794Z",
"structure_string": "Ti3 Mn1 Cu2 P6 O24\n1.0\n7.464234 -4.307520 0.000000\n7.464234 4.307520 0.000000\n4.978416 0.000000 7.034551\nTi Mn Cu P O\n3 1 2 6 24\ndirect\n0.856959 0.856959 0.856959 Ti\n0.643523 0.643523 0.643523 Ti\n0.356178 0.356178 0.356178 Ti\n0.143544 0.143544 0.143544 Mn\n0.999625 0.999625 0.999625 Cu\n0.500082 0.500082 0.500082 Cu\n0.457036 0.041567 0.750926 P\n0.041567 0.750926 0.457036 P\n0.750926 0.457036 0.041567 P\n0.249439 0.542431 0.957283 P\n0.957283 0.249439 0.542431 P\n0.542431 0.957283 0.249439 P\n0.688782 0.505913 0.878760 O\n0.505913 0.878760 0.688782 O\n0.084750 0.737201 0.943485 O\n0.878760 0.688782 0.505913 O\n0.192794 0.387771 0.986058 O\n0.416798 0.564835 0.766394 O\n0.943485 0.084750 0.737201 O\n0.766394 0.416798 0.564835 O\n0.621888 0.997847 0.809297 O\n0.564835 0.766394 0.416798 O\n0.265127 0.051339 0.913021 O\n0.997847 0.809297 0.621888 O\n0.986058 0.192794 0.387771 O\n0.737201 0.943485 0.084750 O\n0.444895 0.233102 0.583732 O\n0.387771 0.986058 0.192794 O\n0.233102 0.583732 0.444895 O\n0.051339 0.913021 0.265127 O\n0.583732 0.444895 0.233102 O\n0.809297 0.621888 0.997847 O\n0.123496 0.306794 0.497328 O\n0.913021 0.265127 0.051339 O\n0.497328 0.123496 0.306794 O\n0.306794 0.497328 0.123496 O\n",
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],
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"formula_full": "Ti3 Mn1 Cu2 P6 O24",
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{
"id": "mp-570800",
"created_at": "2022-09-04T14:46:05.022093Z",
"structure_string": "U2 Mn1 N3\n1.0\n3.204462 -0.000038 -0.835209\n-0.275691 3.588563 -1.057960\n-0.003759 -0.028821 6.552403\nU Mn N\n2 1 3\ndirect\n0.355953 0.355923 0.711906 U\n0.644047 0.644077 0.288094 U\n0.000000 0.000000 0.000000 Mn\n0.168020 0.168016 0.336041 N\n0.831979 0.831984 0.663959 N\n0.000000 0.500000 0.000000 N\n",
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],
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"volume": 75.23311294787406,
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"formula_full": "U2 Mn1 N3",
"formula_reduced": "U2MnN3",
"formula_anonymous": "AB2C3",
"energy": -64.85627383,
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},
{
"id": "mp-1523340",
"created_at": "2022-09-04T14:46:05.027753Z",
"structure_string": "Ba1 Ca1 Zr4 O12\n1.0\n0.000000 -4.181630 -4.168811\n0.000000 -4.181630 4.168811\n-8.287055 0.000000 0.000000\nBa Ca Zr O\n1 1 4 12\ndirect\n0.520004 0.479996 0.500000 Ba\n0.976304 0.023696 0.000000 Ca\n0.487001 0.989598 0.243204 Zr\n0.487001 0.989598 0.756796 Zr\n0.010402 0.512999 0.756796 Zr\n0.010402 0.512999 0.243204 Zr\n0.278616 0.278406 0.251613 O\n0.721594 0.721384 0.251613 O\n0.721594 0.721384 0.748387 O\n0.278616 0.278406 0.748387 O\n0.202932 0.797068 0.193180 O\n0.769723 0.230277 0.262228 O\n0.769723 0.230277 0.737772 O\n0.202932 0.797068 0.806820 O\n0.578403 0.019252 0.000000 O\n0.484248 0.976941 0.500000 O\n0.980748 0.421597 0.000000 O\n0.023059 0.515752 0.500000 O\n",
"nsites": 18,
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"density_atomic": 0.06229948826007734,
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"formula_full": "Ba1 Ca1 Zr4 O12",
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"energy": -152.87887996,
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{
"id": "mp-1228535",
"created_at": "2022-09-04T14:46:05.030803Z",
"structure_string": "Ba4 Sr4 Mn6 O20\n1.0\n5.645337 0.000000 0.000000\n2.822669 6.519450 0.000000\n0.000000 0.000000 12.918148\nBa Sr Mn O\n4 4 6 20\ndirect\n0.761241 0.477518 0.888001 Ba\n0.238759 0.522482 0.111999 Ba\n0.738759 0.522482 0.388001 Ba\n0.261241 0.477518 0.611999 Ba\n0.970379 0.059243 0.644090 Sr\n0.029621 0.940757 0.355910 Sr\n0.529621 0.940757 0.144090 Sr\n0.470379 0.059243 0.855910 Sr\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.627917 0.744166 0.652380 Mn\n0.372083 0.255834 0.347620 Mn\n0.872083 0.255834 0.152380 Mn\n0.127917 0.744166 0.847620 Mn\n0.375221 0.794278 0.538381 O\n0.169498 0.205722 0.461619 O\n0.669498 0.205722 0.038381 O\n0.875221 0.794278 0.961619 O\n0.624779 0.205722 0.461619 O\n0.830502 0.794278 0.538381 O\n0.330502 0.794278 0.961619 O\n0.124779 0.205722 0.038381 O\n0.770174 0.459653 0.648214 O\n0.229826 0.540347 0.351786 O\n0.729826 0.540347 0.148214 O\n0.270174 0.459653 0.851786 O\n0.362930 0.774140 0.750000 O\n0.137070 0.225860 0.250000 O\n0.637070 0.225860 0.250000 O\n0.862930 0.774140 0.750000 O\n0.533294 0.933413 0.353114 O\n0.466706 0.066587 0.646886 O\n0.966706 0.066587 0.853114 O\n0.033294 0.933413 0.146886 O\n",
"nsites": 34,
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"formula_full": "Ba4 Sr4 Mn6 O20",
"formula_reduced": "Ba2Sr2Mn3O10",
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"energy": -255.60665155,
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{
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"elements": [
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"chemical_system": "Co-Ga-Y",
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{
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"formula_full": "Hf3 Ta1",
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{
"id": "mp-1096260",
"created_at": "2022-09-04T14:46:05.069323Z",
"structure_string": "Li2 In1 Pb1\n1.0\n-5.742488 5.819797 8.290064\n5.742488 -5.819797 8.290064\n5.742488 5.819797 -8.290064\nLi In Pb\n2 1 1\ndirect\n0.000000 0.256150 0.256150 Li\n0.000000 0.743850 0.743850 Li\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Pb\n",
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"chemical_system": "In-Li-Pb",
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"volume": 1108.219550211773,
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"formula_full": "Li2 In1 Pb1",
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"updated_at": "2021-11-28T01:37:25.249000Z",
"spacegroup": 71
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]
}