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{
"id": "oqmd-21573",
"created_at": "2022-09-04T14:49:16.100318Z",
"updated_at": "2022-09-04T14:49:16.100336Z",
"structure_string": "K4 Sc4 B16 H64\n1.0\n11.767903 0.000000 0.000000\n0.000000 7.866755 0.000000\n0.000000 0.000000 9.020924\nB H K Sc\n16 64 4 4\ndirect\n0.818382 0.750000 0.022368 B\n0.877381 0.250000 0.078456 B\n0.580212 0.013382 0.178732 B\n0.580212 0.486619 0.178732 B\n0.080212 0.013382 0.321268 B\n0.080212 0.486619 0.321268 B\n0.377380 0.250000 0.421543 B\n0.318382 0.750000 0.477632 B\n0.681618 0.250000 0.522368 B\n0.622620 0.750000 0.578457 B\n0.919787 0.513381 0.678732 B\n0.919787 0.986619 0.678732 B\n0.419788 0.513381 0.821267 B\n0.419788 0.986619 0.821267 B\n0.122619 0.750000 0.921543 B\n0.181619 0.250000 0.977632 B\n0.881195 0.623533 0.019533 H\n0.881195 0.876467 0.019533 H\n0.785107 0.250000 0.023091 H\n0.933851 0.124154 0.041931 H\n0.933851 0.375845 0.041931 H\n0.592517 0.604051 0.095221 H\n0.592517 0.895949 0.095221 H\n0.235296 0.250000 0.095751 H\n0.756764 0.750000 0.128229 H\n0.504312 0.110929 0.134842 H\n0.504312 0.389071 0.134842 H\n0.668777 0.096683 0.190668 H\n0.668777 0.403318 0.190668 H\n0.052556 0.531011 0.194688 H\n0.052556 0.968989 0.194688 H\n0.874227 0.250000 0.215937 H\n0.374227 0.250000 0.284063 H\n0.552555 0.531011 0.305311 H\n0.552555 0.968989 0.305311 H\n0.168778 0.096683 0.309333 H\n0.168778 0.403318 0.309333 H\n0.004313 0.110929 0.365158 H\n0.004313 0.389071 0.365158 H\n0.256764 0.750000 0.371771 H\n0.735296 0.250000 0.404249 H\n0.092516 0.604051 0.404779 H\n0.092516 0.895949 0.404779 H\n0.433850 0.124154 0.458068 H\n0.433850 0.375845 0.458068 H\n0.285108 0.250000 0.476909 H\n0.381196 0.623533 0.480466 H\n0.381196 0.876467 0.480466 H\n0.618804 0.123533 0.519534 H\n0.618804 0.376467 0.519534 H\n0.714892 0.750000 0.523091 H\n0.566149 0.624154 0.541931 H\n0.566149 0.875845 0.541931 H\n0.907484 0.104051 0.595222 H\n0.907484 0.395950 0.595222 H\n0.264705 0.750000 0.595751 H\n0.743237 0.250000 0.628228 H\n0.995688 0.610928 0.634842 H\n0.995688 0.889072 0.634842 H\n0.831223 0.596682 0.690668 H\n0.831223 0.903318 0.690668 H\n0.447445 0.031012 0.694688 H\n0.447445 0.468989 0.694688 H\n0.625773 0.750000 0.715937 H\n0.125773 0.750000 0.784063 H\n0.947445 0.031012 0.805311 H\n0.947445 0.468989 0.805311 H\n0.331223 0.596682 0.809333 H\n0.331223 0.903318 0.809333 H\n0.495687 0.610928 0.865157 H\n0.495687 0.889072 0.865157 H\n0.243236 0.250000 0.871771 H\n0.764704 0.750000 0.904249 H\n0.407483 0.104051 0.904779 H\n0.407483 0.395950 0.904779 H\n0.066149 0.624154 0.958068 H\n0.066149 0.875845 0.958068 H\n0.214893 0.750000 0.976909 H\n0.118805 0.123533 0.980466 H\n0.118805 0.376467 0.980466 H\n0.387481 0.750000 0.137593 K\n0.887480 0.750000 0.362407 K\n0.112520 0.250000 0.637593 K\n0.612519 0.250000 0.862407 K\n0.056422 0.250000 0.172214 Sc\n0.556421 0.250000 0.327786 Sc\n0.443579 0.750000 0.672214 Sc\n0.943578 0.750000 0.827785 Sc\n",
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],
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"density": 1.1407460710642712,
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"volume": 835.113931572003,
"volume_molar": 5.714970052913194,
"formula_full": "K4 Sc4 B16 H64",
"formula_reduced": "KSc(BH4)4",
"formula_anonymous": "ABC4D16",
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"spacegroup": 62
},
{
"id": "oqmd-22224",
"created_at": "2022-09-04T14:49:17.117533Z",
"updated_at": "2022-09-04T14:49:17.117559Z",
"structure_string": "K4 Si8 H56 C16 N4\n1.0\n5.633702 0.000000 0.000000\n0.000000 14.492785 0.000000\n0.000000 0.000000 10.816713\nC H K N Si\n16 56 4 4 8\ndirect\n0.797683 0.631180 0.128362 C\n0.797683 0.868821 0.128362 C\n0.310808 0.058879 0.128416 C\n0.310808 0.441121 0.128416 C\n0.810808 0.058879 0.371584 C\n0.810808 0.441121 0.371584 C\n0.297683 0.631180 0.371638 C\n0.297683 0.868821 0.371638 C\n0.702316 0.131179 0.628363 C\n0.702316 0.368821 0.628363 C\n0.189192 0.558879 0.628416 C\n0.189192 0.941121 0.628416 C\n0.689192 0.558879 0.871584 C\n0.689192 0.941121 0.871584 C\n0.202316 0.131179 0.871637 C\n0.202316 0.368821 0.871637 C\n0.868601 0.104027 0.049797 H\n0.868601 0.395974 0.049797 H\n0.497809 0.061344 0.098253 H\n0.497809 0.438656 0.098253 H\n0.251534 0.512525 0.112811 H\n0.251534 0.987475 0.112811 H\n0.615485 0.656344 0.143445 H\n0.615485 0.843656 0.143445 H\n0.802920 0.558757 0.158335 H\n0.802920 0.941243 0.158335 H\n0.916616 0.670879 0.188685 H\n0.916616 0.829121 0.188685 H\n0.306786 0.070768 0.228934 H\n0.306786 0.429232 0.228934 H\n0.806786 0.070768 0.271066 H\n0.806786 0.429232 0.271066 H\n0.416616 0.670879 0.311315 H\n0.416616 0.829121 0.311315 H\n0.302920 0.558757 0.341665 H\n0.302920 0.941243 0.341665 H\n0.115484 0.656344 0.356556 H\n0.115484 0.843656 0.356556 H\n0.751534 0.512525 0.387190 H\n0.751534 0.987475 0.387190 H\n0.997809 0.061344 0.401748 H\n0.997809 0.438656 0.401748 H\n0.368600 0.104027 0.450203 H\n0.368600 0.395974 0.450203 H\n0.631400 0.604027 0.549796 H\n0.631400 0.895973 0.549796 H\n0.002190 0.561345 0.598253 H\n0.002190 0.938655 0.598253 H\n0.248465 0.012525 0.612811 H\n0.248465 0.487475 0.612811 H\n0.884516 0.156344 0.643444 H\n0.884516 0.343656 0.643444 H\n0.697082 0.058757 0.658335 H\n0.697082 0.441243 0.658335 H\n0.583385 0.170879 0.688685 H\n0.583385 0.329121 0.688685 H\n0.193214 0.570767 0.728934 H\n0.193214 0.929233 0.728934 H\n0.693214 0.570767 0.771066 H\n0.693214 0.929233 0.771066 H\n0.083386 0.170879 0.811315 H\n0.083386 0.329121 0.811315 H\n0.197080 0.058757 0.841665 H\n0.197080 0.441243 0.841665 H\n0.384516 0.156344 0.856556 H\n0.384516 0.343656 0.856556 H\n0.748465 0.012525 0.887189 H\n0.748465 0.487475 0.887189 H\n0.502190 0.561345 0.901748 H\n0.502190 0.938655 0.901748 H\n0.131400 0.604027 0.950204 H\n0.131400 0.895973 0.950204 H\n0.630820 0.250000 0.141158 K\n0.130820 0.250000 0.358842 K\n0.869182 0.750000 0.641158 K\n0.369180 0.750000 0.858842 K\n0.133672 0.250000 0.100598 N\n0.633672 0.250000 0.399401 N\n0.366328 0.750000 0.600598 N\n0.866327 0.750000 0.899402 N\n0.119793 0.142777 0.039274 Si\n0.119793 0.357223 0.039274 Si\n0.619793 0.142777 0.460726 Si\n0.619793 0.357223 0.460726 Si\n0.380208 0.642776 0.539274 Si\n0.380208 0.857223 0.539274 Si\n0.880208 0.642776 0.960726 Si\n0.880208 0.857223 0.960726 Si\n",
"nsites": 88,
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"elements": [
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"density": 1.2893023834873527,
"density_atomic": 0.09964181852544667,
"volume": 883.1633274288992,
"volume_molar": 6.043788490735,
"formula_full": "K4 Si8 H56 C16 N4",
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},
{
"id": "oqmd-1103099",
"created_at": "2022-09-04T15:35:01.368738Z",
"updated_at": "2022-09-04T15:35:01.368767Z",
"structure_string": "Nd16 Si16 O56\n1.0\n6.700614 0.000000 0.000000\n-0.000000 6.700614 0.000000\n0.000000 0.000000 24.376632\nNd O Si\n16 56 16\ndirect\n0.118380 0.758529 0.138638 Nd\n0.516287 0.160914 0.146544 Nd\n0.700125 0.742892 0.245705 Nd\n0.077817 0.325102 0.247883 Nd\n0.241470 0.118380 0.388638 Nd\n0.839086 0.516287 0.396544 Nd\n0.257108 0.700125 0.495705 Nd\n0.674898 0.077817 0.497883 Nd\n0.881621 0.241470 0.638638 Nd\n0.483714 0.839086 0.646544 Nd\n0.299874 0.257108 0.745706 Nd\n0.922184 0.674898 0.747883 Nd\n0.758529 0.881621 0.888638 Nd\n0.160914 0.483714 0.896544 Nd\n0.742892 0.299874 0.995706 Nd\n0.325102 0.922184 0.997883 Nd\n0.431043 0.234684 0.041823 O\n0.034412 0.846764 0.046501 O\n0.708787 0.616297 0.054823 O\n0.115048 0.442607 0.076173 O\n0.803410 0.199780 0.088517 O\n0.424518 0.860269 0.091864 O\n0.470508 0.516000 0.141055 O\n0.145061 0.129946 0.148517 O\n0.751522 0.816855 0.149446 O\n0.933780 0.452470 0.166966 O\n0.384953 0.886759 0.211476 O\n0.758354 0.107368 0.231664 O\n0.428092 0.324637 0.237934 O\n0.058156 0.705380 0.238768 O\n0.765315 0.431043 0.291823 O\n0.153235 0.034412 0.296501 O\n0.383702 0.708787 0.304823 O\n0.557394 0.115048 0.326173 O\n0.800221 0.803410 0.338517 O\n0.139732 0.424518 0.341863 O\n0.483999 0.470508 0.391054 O\n0.870053 0.145061 0.398517 O\n0.183144 0.751522 0.399446 O\n0.547530 0.933780 0.416967 O\n0.113242 0.384953 0.461476 O\n0.892633 0.758354 0.481663 O\n0.675363 0.428092 0.487934 O\n0.294619 0.058156 0.488768 O\n0.568957 0.765315 0.541823 O\n0.965588 0.153235 0.546501 O\n0.291214 0.383702 0.554823 O\n0.884953 0.557394 0.576173 O\n0.196589 0.800221 0.588517 O\n0.575482 0.139732 0.591864 O\n0.529492 0.483999 0.641055 O\n0.854940 0.870053 0.648517 O\n0.248479 0.183144 0.649446 O\n0.066219 0.547530 0.666966 O\n0.615047 0.113242 0.711476 O\n0.241645 0.892633 0.731664 O\n0.571909 0.675363 0.737934 O\n0.941845 0.294619 0.738768 O\n0.234684 0.568957 0.791823 O\n0.846764 0.965588 0.796501 O\n0.616297 0.291214 0.804823 O\n0.442607 0.884953 0.826173 O\n0.199780 0.196589 0.838517 O\n0.860269 0.575482 0.841864 O\n0.516000 0.529492 0.891055 O\n0.129946 0.854940 0.898517 O\n0.816855 0.248479 0.899446 O\n0.452470 0.066219 0.916966 O\n0.886759 0.615047 0.961477 O\n0.107368 0.241645 0.981664 O\n0.324637 0.571909 0.987934 O\n0.705380 0.941845 0.988768 O\n0.843894 0.763240 0.013586 Si\n0.248922 0.379473 0.021656 Si\n0.591249 0.693438 0.111705 Si\n0.993464 0.290848 0.119935 Si\n0.236759 0.843894 0.263586 Si\n0.620527 0.248922 0.271656 Si\n0.306561 0.591249 0.361705 Si\n0.709153 0.993464 0.369935 Si\n0.156107 0.236759 0.513586 Si\n0.751077 0.620527 0.521656 Si\n0.408751 0.306561 0.611706 Si\n0.006537 0.709153 0.619935 Si\n0.763240 0.156107 0.763586 Si\n0.379473 0.751077 0.771656 Si\n0.693438 0.408751 0.861705 Si\n0.290848 0.006537 0.869935 Si\n",
"nsites": 88,
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"elements": [
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"chemical_system": "Nd-O-Si",
"density": 5.542687651704243,
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"volume": 1094.467580847336,
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"formula_full": "Nd16 Si16 O56",
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{
"id": "oqmd-1103109",
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"structure_string": "Sm16 Si16 O56\n1.0\n6.662108 0.000000 0.000000\n-0.000000 6.662108 0.000000\n0.000000 0.000000 24.279640\nO Si Sm\n56 16 16\ndirect\n0.451076 0.231443 0.039362 O\n0.046910 0.837170 0.046357 O\n0.718867 0.607065 0.056035 O\n0.118266 0.424423 0.072521 O\n0.809035 0.189213 0.092550 O\n0.440215 0.861257 0.092870 O\n0.465023 0.510603 0.138518 O\n0.160605 0.112032 0.146528 O\n0.765563 0.798465 0.152505 O\n0.968857 0.448277 0.166843 O\n0.406256 0.892770 0.212651 O\n0.770543 0.127850 0.228477 O\n0.427663 0.329538 0.236697 O\n0.069571 0.717909 0.237976 O\n0.768557 0.451076 0.289362 O\n0.162828 0.046910 0.296357 O\n0.392936 0.718867 0.306035 O\n0.575576 0.118266 0.322521 O\n0.810787 0.809035 0.342550 O\n0.138743 0.440215 0.342870 O\n0.489396 0.465023 0.388518 O\n0.887968 0.160605 0.396528 O\n0.201535 0.765563 0.402505 O\n0.551723 0.968857 0.416843 O\n0.107230 0.406256 0.462651 O\n0.872150 0.770543 0.478477 O\n0.670462 0.427663 0.486697 O\n0.282091 0.069571 0.487976 O\n0.548924 0.768557 0.539362 O\n0.953090 0.162828 0.546357 O\n0.281133 0.392936 0.556035 O\n0.881734 0.575576 0.572521 O\n0.190965 0.810787 0.592550 O\n0.559785 0.138743 0.592870 O\n0.534976 0.489396 0.638518 O\n0.839395 0.887968 0.646528 O\n0.234438 0.201535 0.652505 O\n0.031143 0.551723 0.666843 O\n0.593745 0.107230 0.712651 O\n0.229457 0.872150 0.728477 O\n0.572337 0.670462 0.736697 O\n0.930429 0.282091 0.737976 O\n0.231443 0.548924 0.789362 O\n0.837170 0.953090 0.796357 O\n0.607065 0.281133 0.806035 O\n0.424423 0.881734 0.822521 O\n0.189213 0.190965 0.842550 O\n0.861257 0.559785 0.842870 O\n0.510603 0.534976 0.888518 O\n0.112032 0.839395 0.896528 O\n0.798465 0.234438 0.902505 O\n0.448277 0.031143 0.916843 O\n0.892770 0.593745 0.962651 O\n0.127850 0.229457 0.978477 O\n0.329538 0.572337 0.986697 O\n0.717909 0.930429 0.987976 O\n0.854779 0.749854 0.013610 Si\n0.264805 0.372604 0.019340 Si\n0.601509 0.687036 0.113026 Si\n0.009090 0.278070 0.120514 Si\n0.250146 0.854779 0.263610 Si\n0.627396 0.264805 0.269340 Si\n0.312963 0.601509 0.363026 Si\n0.721931 0.009090 0.370514 Si\n0.145221 0.250146 0.513610 Si\n0.735195 0.627396 0.519340 Si\n0.398490 0.312963 0.613026 Si\n0.990910 0.721931 0.620514 Si\n0.749854 0.145221 0.763610 Si\n0.372604 0.735195 0.769340 Si\n0.687036 0.398490 0.863026 Si\n0.278070 0.990910 0.870514 Si\n0.339525 0.916130 0.000213 Sm\n0.133033 0.748891 0.138065 Sm\n0.519553 0.160742 0.146988 Sm\n0.717232 0.772263 0.249535 Sm\n0.083870 0.339525 0.250213 Sm\n0.251110 0.133033 0.388065 Sm\n0.839258 0.519553 0.396988 Sm\n0.227737 0.717232 0.499535 Sm\n0.660476 0.083870 0.500213 Sm\n0.866967 0.251110 0.638065 Sm\n0.480447 0.839258 0.646988 Sm\n0.282768 0.227737 0.749535 Sm\n0.916130 0.660476 0.750213 Sm\n0.748891 0.866967 0.888065 Sm\n0.160742 0.480447 0.896988 Sm\n0.772263 0.282768 0.999535 Sm\n",
"nsites": 88,
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"elements": [
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],
"chemical_system": "O-Si-Sm",
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"formula_full": "Sm16 Si16 O56",
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"formation_energy": -3.44758418499103,
"spacegroup": 76
},
{
"id": "oqmd-33231",
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