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{
"id": "oqmd-1558091",
"created_at": "2022-09-04T15:55:42.520679Z",
"updated_at": "2022-09-04T15:55:42.520702Z",
"structure_string": "Nd2 Ho4 Se2 S2 N2 O2\n1.0\n7.829235 -1.931895 0.000000\n7.829235 1.931895 0.000000\n-1.651286 0.000000 9.581909\nHo N Nd O S Se\n4 2 2 2 2 2\ndirect\n0.051608 0.051608 0.266301 Ho\n0.810497 0.810497 0.340253 Ho\n0.189503 0.189503 0.659747 Ho\n0.948392 0.948392 0.733699 Ho\n0.908284 0.908284 0.209069 N\n0.091716 0.091716 0.790931 N\n0.389855 0.389855 0.059423 Nd\n0.610145 0.610145 0.940577 Nd\n0.539814 0.539814 0.145100 O\n0.460186 0.460186 0.854900 O\n0.635140 0.635140 0.466321 S\n0.364860 0.364860 0.533679 S\n0.216213 0.216213 0.161365 Se\n0.783787 0.783787 0.838635 Se\n",
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"density_atomic": 0.04829955735035207,
"volume": 289.8577288907173,
"volume_molar": 12.46831459824156,
"formula_full": "Nd2 Ho4 Se2 S2 N2 O2",
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"formula_anonymous": "ABCDEF2",
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{
"id": "oqmd-1493290",
"created_at": "2022-09-04T15:53:53.311363Z",
"updated_at": "2022-09-04T15:53:53.311383Z",
"structure_string": "K2 Hf2 Te2 Pd2 Se2 S2\n1.0\n8.774479 0.000000 0.000000\n0.000000 3.929966 0.000000\n-3.543805 0.000000 9.029749\nHf K Pd S Se Te\n2 2 2 2 2 2\ndirect\n0.185491 0.750000 0.173017 Hf\n0.814509 0.250000 0.826983 Hf\n0.768332 0.750000 0.295236 K\n0.231668 0.250000 0.704764 K\n0.395149 0.250000 0.415391 Pd\n0.604851 0.750000 0.584609 Pd\n0.250389 0.750000 0.442846 S\n0.749611 0.250000 0.557154 S\n0.960647 0.250000 0.137945 Se\n0.039353 0.750000 0.862055 Se\n0.411964 0.250000 0.136640 Te\n0.588036 0.750000 0.863360 Te\n",
"nsites": 12,
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"elements": [
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"S",
"Se",
"Te"
],
"chemical_system": "Hf-K-Pd-S-Se-Te",
"density": 6.0009321367551145,
"density_atomic": 0.03853855578534249,
"volume": 311.37648402911884,
"volume_molar": 15.62627513481038,
"formula_full": "K2 Hf2 Te2 Pd2 Se2 S2",
"formula_reduced": "KHfTePdSeS",
"formula_anonymous": "ABCDEF",
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"spacegroup": 11
},
{
"id": "oqmd-1493294",
"created_at": "2022-09-04T15:53:53.506763Z",
"updated_at": "2022-09-04T15:53:53.506789Z",
"structure_string": "K2 Hf2 Te2 Pd2 Se2 S2\n1.0\n8.526410 0.000000 0.000000\n0.000000 3.753242 0.000000\n-3.929759 0.000000 9.538332\nHf K Pd S Se Te\n2 2 2 2 2 2\ndirect\n0.818363 0.250000 0.346596 Hf\n0.181637 0.750000 0.653404 Hf\n0.261507 0.250000 0.264926 K\n0.738493 0.750000 0.735074 K\n0.591781 0.750000 0.115509 Pd\n0.408219 0.250000 0.884491 Pd\n0.040447 0.750000 0.379467 S\n0.959553 0.250000 0.620533 S\n0.605505 0.750000 0.368385 Se\n0.394495 0.250000 0.631615 Se\n0.770271 0.250000 0.049635 Te\n0.229729 0.750000 0.950365 Te\n",
"nsites": 12,
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"elements": [
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"Te"
],
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"density_atomic": 0.03931298597209047,
"volume": 305.24264955399667,
"volume_molar": 15.318451679745994,
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"spacegroup": 11
},
{
"id": "oqmd-1493298",
"created_at": "2022-09-04T15:53:53.502247Z",
"updated_at": "2022-09-04T15:53:53.502284Z",
"structure_string": "K2 Hf2 Te2 Pd2 Se2 S2\n1.0\n8.864109 0.000000 0.000000\n0.000000 3.932105 0.000000\n-3.767179 0.000000 9.353056\nHf K Pd S Se Te\n2 2 2 2 2 2\ndirect\n0.712001 0.750000 0.186198 Hf\n0.287999 0.250000 0.813802 Hf\n0.229491 0.750000 0.295508 K\n0.770509 0.250000 0.704492 K\n0.902552 0.250000 0.414394 Pd\n0.097448 0.750000 0.585606 Pd\n0.759624 0.750000 0.442113 S\n0.240376 0.250000 0.557887 S\n0.893982 0.250000 0.149830 Se\n0.106018 0.750000 0.850170 Se\n0.444134 0.250000 0.138028 Te\n0.555866 0.750000 0.861972 Te\n",
"nsites": 12,
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"elements": [
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"S",
"Se",
"Te"
],
"chemical_system": "Hf-K-Pd-S-Se-Te",
"density": 5.731796949609624,
"density_atomic": 0.03681014406742334,
"volume": 325.99709411677895,
"volume_molar": 16.36000323435176,
"formula_full": "K2 Hf2 Te2 Pd2 Se2 S2",
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"spacegroup": 11
},
{
"id": "oqmd-1493296",
"created_at": "2022-09-04T15:53:53.482870Z",
"updated_at": "2022-09-04T15:53:53.482901Z",
"structure_string": "K2 Hf2 Te2 Pd2 Se2 S2\n1.0\n8.674433 0.000000 0.000000\n0.000000 3.881114 0.000000\n-3.729490 0.000000 9.124471\nHf K Pd S Se Te\n2 2 2 2 2 2\ndirect\n0.823974 0.250000 0.339856 Hf\n0.176026 0.750000 0.660144 Hf\n0.223554 0.250000 0.222036 K\n0.776446 0.750000 0.777964 K\n0.604925 0.750000 0.092979 Pd\n0.395075 0.250000 0.907021 Pd\n0.032731 0.750000 0.372700 S\n0.967269 0.250000 0.627300 S\n0.768015 0.250000 0.056683 Se\n0.231985 0.750000 0.943317 Se\n0.586442 0.750000 0.364431 Te\n0.413558 0.250000 0.635569 Te\n",
"nsites": 12,
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"elements": [
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"Te"
],
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"density": 6.082741131831249,
"density_atomic": 0.039063940916957925,
"volume": 307.1886685859367,
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"formula_full": "K2 Hf2 Te2 Pd2 Se2 S2",
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"spacegroup": 11
},
{
"id": "oqmd-1493288",
"created_at": "2022-09-04T15:53:53.431781Z",
"updated_at": "2022-09-04T15:53:53.431811Z",
"structure_string": "K2 Hf2 Te2 Pd2 Se2 S2\n1.0\n8.452853 0.000000 0.000000\n0.000000 3.756725 0.000000\n-4.062405 0.000000 9.761984\nHf K Pd S Se Te\n2 2 2 2 2 2\ndirect\n0.692931 0.750000 0.160888 Hf\n0.307069 0.250000 0.839112 Hf\n0.219565 0.750000 0.244909 K\n0.780435 0.250000 0.755091 K\n0.912819 0.250000 0.385386 Pd\n0.087181 0.750000 0.614614 Pd\n0.886737 0.250000 0.146227 S\n0.113263 0.750000 0.853773 S\n0.441432 0.250000 0.121093 Se\n0.558568 0.750000 0.878907 Se\n0.727488 0.750000 0.446799 Te\n0.272512 0.250000 0.553201 Te\n",
"nsites": 12,
"nelements": 6,
"elements": [
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"Pd",
"S",
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"Te"
],
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"density": 6.027728920645903,
"density_atomic": 0.038710647275015844,
"volume": 309.99223326717384,
"volume_molar": 15.55680719368063,
"formula_full": "K2 Hf2 Te2 Pd2 Se2 S2",
"formula_reduced": "KHfTePdSeS",
"formula_anonymous": "ABCDEF",
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"spacegroup": 11
},
{
"id": "oqmd-652820",
"created_at": "2022-09-04T15:33:16.436203Z",
"updated_at": "2022-09-04T15:33:16.436235Z",
"structure_string": "Na4 Tl2 P6 H14 N6 O16\n1.0\n7.827588 -0.004174 -0.019642\n1.681914 7.666682 -0.049482\n0.893161 1.728274 8.206508\nH N Na O P Tl\n14 6 4 16 6 2\ndirect\n0.542885 0.716173 0.107827 H\n0.244288 0.422957 0.124589 H\n0.506497 0.433804 0.236452 H\n0.279594 0.032983 0.339423 H\n0.009609 0.304955 0.381306 H\n0.258897 0.832440 0.406618 H\n0.065474 0.628653 0.455535 H\n0.934524 0.371347 0.544464 H\n0.741102 0.167561 0.593383 H\n0.990391 0.695045 0.618695 H\n0.720406 0.967016 0.660578 H\n0.493502 0.566195 0.763548 H\n0.755712 0.577042 0.875411 H\n0.457116 0.283828 0.892173 H\n0.425406 0.780369 0.056643 N\n0.205995 0.553536 0.064325 N\n0.611531 0.335537 0.216079 N\n0.388470 0.664462 0.783922 N\n0.794004 0.446463 0.935674 N\n0.574595 0.219631 0.943357 N\n0.151438 0.148394 0.000134 Na\n0.930617 0.990332 0.334893 Na\n0.069384 0.009670 0.665106 Na\n0.848561 0.851605 0.999867 Na\n0.094202 0.866592 0.130263 O\n0.764663 0.602934 0.178281 O\n0.358044 0.181324 0.193645 O\n0.950404 0.279817 0.199280 O\n0.681091 0.998883 0.205793 O\n0.295126 0.622076 0.328000 O\n0.226818 0.952936 0.431127 O\n0.038941 0.304300 0.493997 O\n0.961057 0.695700 0.506002 O\n0.773182 0.047063 0.568874 O\n0.704872 0.377924 0.671999 O\n0.318909 0.001118 0.794207 O\n0.049596 0.720184 0.800721 O\n0.641954 0.818676 0.806354 O\n0.235338 0.397066 0.821720 O\n0.905796 0.133409 0.869738 O\n0.792661 0.419223 0.139056 P\n0.552636 0.168861 0.147980 P\n0.245772 0.710840 0.154886 P\n0.754229 0.289160 0.845114 P\n0.447363 0.831139 0.852021 P\n0.207337 0.580776 0.860945 P\n0.625553 0.721625 0.448073 Tl\n0.374448 0.278376 0.551927 Tl\n",
"nsites": 48,
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"elements": [
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"Na",
"O",
"P",
"Tl"
],
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"density": 3.50328983011686,
"density_atomic": 0.09730574382081501,
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"volume_molar": 6.1888851814231565,
"formula_full": "Na4 Tl2 P6 H14 N6 O16",
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"spacegroup": 2
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{
"id": "oqmd-650715",
"created_at": "2022-09-04T15:51:34.661968Z",
"updated_at": "2022-09-04T15:51:34.661994Z",
"structure_string": "Na2 Mn2 P4 H20 N2 O20\n1.0\n4.974278 -7.910767 0.000000\n4.974278 7.910767 0.000000\n-1.353280 0.000000 5.325602\nH Mn N Na O P\n20 2 2 2 20 4\ndirect\n0.403660 0.221863 0.009695 H\n0.895649 0.680602 0.016346 H\n0.413095 0.393666 0.089563 H\n0.122080 0.512149 0.129616 H\n0.737821 0.679618 0.142088 H\n0.918116 0.853282 0.197143 H\n0.488488 0.652895 0.220947 H\n0.902450 0.692684 0.331101 H\n0.578650 0.229032 0.427188 H\n0.615507 0.485467 0.440161 H\n0.221863 0.403660 0.509695 H\n0.680602 0.895649 0.516346 H\n0.393666 0.413095 0.589563 H\n0.512149 0.122080 0.629616 H\n0.679618 0.737821 0.642088 H\n0.853282 0.918116 0.697143 H\n0.652895 0.488488 0.720947 H\n0.692684 0.902450 0.831101 H\n0.229032 0.578650 0.927188 H\n0.485467 0.615507 0.940161 H\n0.448330 0.936618 0.122113 Mn\n0.936618 0.448330 0.622113 Mn\n0.864722 0.726443 0.172398 N\n0.726443 0.864722 0.672398 N\n0.226023 0.101900 0.360840 Na\n0.101900 0.226023 0.860840 Na\n0.210097 0.910687 0.014187 O\n0.848502 0.227496 0.056505 O\n0.349555 0.277458 0.094161 O\n0.527168 0.595109 0.099676 O\n0.980699 0.058660 0.157172 O\n0.690214 0.963574 0.196723 O\n0.729355 0.381277 0.304618 O\n0.407393 0.760497 0.356347 O\n0.145796 0.547364 0.436792 O\n0.490705 0.126172 0.447873 O\n0.910687 0.210097 0.514187 O\n0.227496 0.848502 0.556505 O\n0.277458 0.349555 0.594161 O\n0.595109 0.527168 0.599676 O\n0.058660 0.980699 0.657172 O\n0.963574 0.690214 0.696723 O\n0.381277 0.729355 0.804618 O\n0.760497 0.407393 0.856347 O\n0.547364 0.145796 0.936792 O\n0.126172 0.490705 0.947873 O\n0.715133 0.294110 0.039111 P\n0.860409 0.108800 0.248872 P\n0.294110 0.715133 0.539111 P\n0.108800 0.860409 0.748872 P\n",
"nsites": 50,
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"elements": [
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],
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"density_atomic": 0.11929511363199664,
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"volume_molar": 5.048103460949114,
"formula_full": "Na2 Mn2 P4 H20 N2 O20",
"formula_reduced": "NaMnP2H10NO10",
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},
{
"id": "oqmd-6330",
"created_at": "2022-09-04T14:49:20.390899Z",
"updated_at": "2022-09-04T14:49:20.390930Z",
"structure_string": "Na6 Li2 Ti4 Si8 H8 O32\n1.0\n0.096840 0.000000 -5.184158\n0.000000 -8.522256 0.000000\n-14.139696 4.261127 0.010903\nH Li Na O Si Ti\n8 2 6 32 8 4\ndirect\n0.755432 0.725201 0.088073 H\n0.255432 0.362871 0.088073 H\n0.566126 0.667932 0.154929 H\n0.066126 0.486996 0.154929 H\n0.433872 0.332069 0.845072 H\n0.933875 0.513004 0.845072 H\n0.244569 0.274800 0.911927 H\n0.744571 0.637129 0.911927 H\n0.250000 0.009158 0.000000 Li\n0.750000 0.990842 0.000000 Li\n0.750000 0.361520 0.000000 Na\n0.250000 0.638480 0.000000 Na\n0.613361 0.977519 0.329534 Na\n0.113363 0.352014 0.329534 Na\n0.886638 0.647986 0.670466 Na\n0.386637 0.022480 0.670466 Na\n0.513533 0.166198 0.071084 O\n0.013535 0.904886 0.071084 O\n0.620169 0.644884 0.088410 O\n0.120169 0.443526 0.088410 O\n0.327202 0.074666 0.218163 O\n0.827204 0.143497 0.218163 O\n0.980802 0.872534 0.248104 O\n0.480804 0.375570 0.248105 O\n0.935148 0.559183 0.267302 O\n0.435148 0.708120 0.267302 O\n0.788779 0.791922 0.412385 O\n0.288779 0.620462 0.412385 O\n0.250056 0.949324 0.427409 O\n0.750058 0.478085 0.427409 O\n0.940017 0.197986 0.428751 O\n0.440016 0.230766 0.428751 O\n0.559983 0.769234 0.571249 O\n0.059984 0.802015 0.571249 O\n0.749943 0.050677 0.572591 O\n0.249943 0.521914 0.572591 O\n0.711220 0.379537 0.587615 O\n0.211222 0.208079 0.587616 O\n0.564853 0.291882 0.732698 O\n0.064853 0.440816 0.732698 O\n0.519199 0.624430 0.751895 O\n0.019198 0.127466 0.751895 O\n0.672797 0.925335 0.781837 O\n0.172798 0.856502 0.781837 O\n0.379830 0.355116 0.911591 O\n0.879832 0.556474 0.911591 O\n0.986466 0.095115 0.928915 O\n0.486466 0.833800 0.928915 O\n0.539710 0.190386 0.182018 Si\n0.039710 0.991632 0.182018 Si\n0.707849 0.329941 0.472696 Si\n0.207849 0.142755 0.472696 Si\n0.792150 0.857246 0.527304 Si\n0.292151 0.670060 0.527304 Si\n0.460288 0.809614 0.817983 Si\n0.960291 0.008368 0.817983 Si\n0.624598 0.570948 0.327883 Ti\n0.124598 0.756936 0.327883 Ti\n0.375401 0.429052 0.672117 Ti\n0.875403 0.243064 0.672117 Ti\n",
"nsites": 60,
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"elements": [
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],
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"volume": 624.6929745794221,
"volume_molar": 6.26998170783397,
"formula_full": "Na6 Li2 Ti4 Si8 H8 O32",
"formula_reduced": "Na3LiTi2Si4(HO4)4",
"formula_anonymous": "AB2C3D4E4F16",
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"spacegroup": 15
},
{
"id": "oqmd-16348",
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