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{
"id": "oqmd-1339330",
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"updated_at": "2022-09-04T15:46:04.960778Z",
"structure_string": "Na42 Zn50\n1.0\n13.306853 7.682715 2.996814\n-13.306853 7.682715 2.996814\n0.000000 -15.365430 2.996814\nNa Zn\n42 50\ndirect\n0.270982 0.814340 0.043527 Na\n0.141199 0.560552 0.046904 Na\n0.819659 0.936726 0.052230 Na\n0.446336 0.750000 0.053664 Na\n0.641200 0.546905 0.060552 Na\n0.947770 0.180341 0.063274 Na\n0.560552 0.046904 0.141199 Na\n0.063274 0.947770 0.180341 Na\n0.956472 0.729018 0.185660 Na\n0.456472 0.685660 0.229018 Na\n0.946336 0.553664 0.249999 Na\n0.814340 0.043528 0.270982 Na\n0.770982 0.543528 0.314340 Na\n0.552230 0.436725 0.319658 Na\n0.453095 0.939448 0.358800 Na\n0.319658 0.552229 0.436725 Na\n0.953096 0.858801 0.439448 Na\n0.750000 0.053664 0.446336 Na\n0.563275 0.680341 0.447771 Na\n0.939448 0.358800 0.453095 Na\n0.685660 0.229018 0.456472 Na\n0.314340 0.770982 0.543528 Na\n0.060552 0.641199 0.546905 Na\n0.436725 0.319659 0.552229 Na\n0.250000 0.946335 0.553664 Na\n0.046904 0.141199 0.560552 Na\n0.680342 0.447770 0.563274 Na\n0.546905 0.060552 0.641200 Na\n0.447770 0.563275 0.680341 Na\n0.229018 0.456472 0.685660 Na\n0.185660 0.956472 0.729018 Na\n0.053664 0.446336 0.750001 Na\n0.543528 0.314340 0.770982 Na\n0.043528 0.270982 0.814339 Na\n0.936726 0.052230 0.819659 Na\n0.439448 0.953096 0.858800 Na\n0.052230 0.819659 0.936726 Na\n0.358800 0.453095 0.939448 Na\n0.553663 0.250000 0.946336 Na\n0.180341 0.063274 0.947770 Na\n0.858801 0.439448 0.953096 Na\n0.729018 0.185660 0.956472 Na\n0.000000 0.000000 0.000000 Zn\n0.421424 0.312176 0.014788 Zn\n0.305507 0.366248 0.073837 Zn\n0.485212 0.187824 0.078576 Zn\n0.764846 0.115368 0.114716 Zn\n0.114716 0.764846 0.115368 Zn\n0.194493 0.426163 0.133751 Zn\n0.078576 0.485212 0.187824 Zn\n0.250000 0.308891 0.191109 Zn\n0.426163 0.133751 0.194493 Zn\n0.750000 0.300247 0.199753 Zn\n0.884632 0.885284 0.235154 Zn\n0.699753 0.800247 0.249999 Zn\n0.308891 0.191109 0.250000 Zn\n0.614717 0.615368 0.264846 Zn\n0.199753 0.750000 0.300248 Zn\n0.366249 0.073837 0.305507 Zn\n0.191109 0.250000 0.308891 Zn\n0.014788 0.421424 0.312176 Zn\n0.073837 0.305507 0.366249 Zn\n0.735154 0.385283 0.384631 Zn\n0.384632 0.735153 0.385283 Zn\n0.312176 0.014788 0.421424 Zn\n0.133752 0.194493 0.426163 Zn\n0.187824 0.078576 0.485212 Zn\n0.500000 0.500000 0.500000 Zn\n0.812176 0.921424 0.514788 Zn\n0.866248 0.805507 0.573837 Zn\n0.687824 0.985212 0.578576 Zn\n0.615368 0.264846 0.614717 Zn\n0.264846 0.614716 0.615368 Zn\n0.926163 0.694493 0.633751 Zn\n0.985212 0.578576 0.687824 Zn\n0.808891 0.750000 0.691109 Zn\n0.633751 0.926163 0.694493 Zn\n0.800247 0.250000 0.699752 Zn\n0.385283 0.384632 0.735154 Zn\n0.691109 0.808891 0.750000 Zn\n0.300247 0.199753 0.750001 Zn\n0.115368 0.114716 0.764846 Zn\n0.249999 0.699753 0.800247 Zn\n0.573837 0.866248 0.805506 Zn\n0.750000 0.691109 0.808891 Zn\n0.921424 0.514788 0.812176 Zn\n0.805507 0.573837 0.866248 Zn\n0.885284 0.235154 0.884632 Zn\n0.235154 0.884632 0.885284 Zn\n0.514788 0.812176 0.921424 Zn\n0.694493 0.633751 0.926163 Zn\n0.578576 0.687823 0.985212 Zn\n",
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"elements": [
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"density": 3.826537817487703,
"density_atomic": 0.050047997574572,
"volume": 1838.2353832022773,
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"formula_full": "Na42 Zn50",
"formula_reduced": "Na21Zn25",
"formula_anonymous": "A21B25",
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{
"id": "oqmd-1338496",
"created_at": "2022-09-04T15:45:52.928611Z",
"updated_at": "2022-09-04T15:45:52.928627Z",
"structure_string": "Na42 Ag50\n1.0\n13.698186 7.908652 3.099791\n-13.698186 7.908652 3.099791\n0.000000 -15.817303 3.099791\nAg Na\n50 42\ndirect\n0.000000 0.000000 0.000000 Ag\n0.431890 0.314616 0.018877 Ag\n0.481123 0.185384 0.068110 Ag\n0.310661 0.371896 0.074610 Ag\n0.765740 0.121046 0.120746 Ag\n0.120746 0.765740 0.121046 Ag\n0.189339 0.425390 0.128105 Ag\n0.068110 0.481123 0.185384 Ag\n0.425390 0.128105 0.189339 Ag\n0.250000 0.310027 0.189973 Ag\n0.750000 0.307514 0.192486 Ag\n0.878954 0.879253 0.234260 Ag\n0.692485 0.807514 0.250000 Ag\n0.310027 0.189973 0.250000 Ag\n0.620747 0.621046 0.265740 Ag\n0.192486 0.750000 0.307514 Ag\n0.189973 0.250000 0.310027 Ag\n0.371895 0.074611 0.310661 Ag\n0.018877 0.431890 0.314616 Ag\n0.074610 0.310661 0.371895 Ag\n0.734260 0.379254 0.378954 Ag\n0.378954 0.734260 0.379254 Ag\n0.128105 0.189339 0.425390 Ag\n0.314616 0.018877 0.431890 Ag\n0.185384 0.068110 0.481123 Ag\n0.500000 0.500000 0.500000 Ag\n0.814617 0.931891 0.518877 Ag\n0.685383 0.981123 0.568109 Ag\n0.871896 0.810662 0.574611 Ag\n0.621046 0.265740 0.620747 Ag\n0.265740 0.620747 0.621046 Ag\n0.925389 0.689338 0.628104 Ag\n0.981122 0.568109 0.685383 Ag\n0.628104 0.925389 0.689339 Ag\n0.810027 0.750000 0.689973 Ag\n0.807514 0.250000 0.692485 Ag\n0.379254 0.378954 0.734261 Ag\n0.689973 0.810027 0.750000 Ag\n0.307514 0.192486 0.750000 Ag\n0.121046 0.120747 0.765740 Ag\n0.249999 0.692486 0.807514 Ag\n0.750000 0.689973 0.810027 Ag\n0.574611 0.871896 0.810661 Ag\n0.931891 0.518878 0.814617 Ag\n0.810662 0.574611 0.871896 Ag\n0.879253 0.234260 0.878954 Ag\n0.234260 0.878953 0.879253 Ag\n0.689338 0.628104 0.925389 Ag\n0.518877 0.814617 0.931891 Ag\n0.568109 0.685383 0.981123 Ag\n0.270302 0.817268 0.044015 Na\n0.138422 0.560666 0.049275 Na\n0.818314 0.935418 0.051387 Na\n0.444260 0.750000 0.055740 Na\n0.638421 0.549275 0.060665 Na\n0.948613 0.181686 0.064582 Na\n0.560666 0.049276 0.138422 Na\n0.064582 0.948613 0.181686 Na\n0.955985 0.729697 0.182731 Na\n0.455985 0.682732 0.229698 Na\n0.944260 0.555739 0.250000 Na\n0.817268 0.044015 0.270303 Na\n0.770303 0.544016 0.317268 Na\n0.551388 0.435418 0.318314 Na\n0.450725 0.939334 0.361579 Na\n0.318314 0.551388 0.435418 Na\n0.950724 0.861578 0.439333 Na\n0.750000 0.055740 0.444260 Na\n0.564583 0.681686 0.448613 Na\n0.939334 0.361579 0.450725 Na\n0.682732 0.229698 0.455985 Na\n0.317269 0.770303 0.544016 Na\n0.060666 0.638421 0.549275 Na\n0.435418 0.318314 0.551388 Na\n0.250000 0.944259 0.555739 Na\n0.049275 0.138422 0.560666 Na\n0.681686 0.448613 0.564583 Na\n0.549275 0.060666 0.638421 Na\n0.448613 0.564582 0.681686 Na\n0.229697 0.455985 0.682732 Na\n0.182732 0.955984 0.729697 Na\n0.055740 0.444260 0.750000 Na\n0.544016 0.317269 0.770303 Na\n0.044015 0.270303 0.817268 Na\n0.935417 0.051387 0.818314 Na\n0.439334 0.950724 0.861578 Na\n0.051387 0.818314 0.935417 Na\n0.361579 0.450725 0.939334 Na\n0.555739 0.250000 0.944260 Na\n0.181686 0.064582 0.948613 Na\n0.861578 0.439333 0.950724 Na\n0.729697 0.182731 0.955984 Na\n",
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"elements": [
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"density": 5.240677170939716,
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{
"id": "oqmd-687446",
"created_at": "2022-09-04T15:52:22.126756Z",
"updated_at": "2022-09-04T15:52:22.126787Z",
"structure_string": "H56 C20 Br4 N12\n1.0\n7.069542 0.000000 0.000000\n0.000000 12.897578 0.000000\n-4.701148 0.000000 8.874210\nBr C H N\n4 20 56 12\ndirect\n0.590909 0.915760 0.246369 Br\n0.409091 0.415760 0.253631 Br\n0.590909 0.584240 0.746369 Br\n0.409091 0.084240 0.753631 Br\n0.113357 0.742446 0.038067 C\n0.234824 0.170705 0.041990 C\n0.636895 0.630297 0.142022 C\n0.998512 0.116894 0.146698 C\n0.858609 0.478825 0.162822 C\n0.141391 0.978825 0.337178 C\n0.001488 0.616894 0.353302 C\n0.363105 0.130297 0.357978 C\n0.765176 0.670705 0.458010 C\n0.886643 0.242446 0.461933 C\n0.113357 0.757554 0.538067 C\n0.234824 0.329295 0.541990 C\n0.636895 0.869703 0.642022 C\n0.998512 0.383106 0.646698 C\n0.858609 0.021175 0.662822 C\n0.141391 0.521175 0.837178 C\n0.001488 0.883106 0.853302 C\n0.363105 0.369703 0.857978 C\n0.765176 0.829295 0.958010 C\n0.886643 0.257554 0.961933 C\n0.769066 0.272454 0.001788 H\n0.320461 0.902963 0.003882 H\n0.602104 0.629248 0.023104 H\n0.029111 0.669970 0.033864 H\n0.847165 0.492391 0.051007 H\n0.811611 0.829947 0.078882 H\n0.314287 0.097023 0.090382 H\n0.346340 0.235333 0.095656 H\n0.725505 0.428520 0.150206 H\n0.507440 0.589761 0.152360 H\n0.199337 0.770255 0.155250 H\n0.754597 0.049964 0.176435 H\n0.648029 0.710817 0.179708 H\n0.010975 0.440535 0.234784 H\n0.989025 0.940535 0.265216 H\n0.351971 0.210817 0.320292 H\n0.245403 0.549964 0.323565 H\n0.800663 0.270255 0.344750 H\n0.492560 0.089761 0.347640 H\n0.274495 0.928520 0.349794 H\n0.653660 0.735333 0.404344 H\n0.685713 0.597023 0.409618 H\n0.188389 0.329947 0.421118 H\n0.152835 0.992391 0.448993 H\n0.970889 0.169970 0.466136 H\n0.397896 0.129248 0.476896 H\n0.679539 0.402963 0.496118 H\n0.230934 0.772454 0.498212 H\n0.769066 0.227546 0.501788 H\n0.320461 0.597037 0.503882 H\n0.602104 0.870752 0.523104 H\n0.029111 0.830030 0.533864 H\n0.847165 0.007609 0.551007 H\n0.811611 0.670053 0.578882 H\n0.314287 0.402977 0.590382 H\n0.346340 0.264667 0.595656 H\n0.725505 0.071480 0.650206 H\n0.507440 0.910239 0.652360 H\n0.199337 0.729745 0.655250 H\n0.754597 0.450036 0.676435 H\n0.648029 0.789183 0.679708 H\n0.010975 0.059465 0.734784 H\n0.989025 0.559465 0.765216 H\n0.351971 0.289183 0.820292 H\n0.245403 0.950036 0.823565 H\n0.800663 0.229745 0.844750 H\n0.492560 0.410239 0.847640 H\n0.274495 0.571480 0.849794 H\n0.653660 0.764667 0.904344 H\n0.685713 0.902977 0.909618 H\n0.188389 0.170053 0.921118 H\n0.152835 0.507609 0.948993 H\n0.970889 0.330030 0.966136 H\n0.397896 0.370752 0.976896 H\n0.679539 0.097037 0.996118 H\n0.230934 0.727546 0.998212 H\n0.042984 0.182424 0.060107 N\n0.793711 0.095651 0.108670 N\n0.839680 0.576279 0.228321 N\n0.160320 0.076279 0.271679 N\n0.206289 0.595651 0.391330 N\n0.957016 0.682424 0.439893 N\n0.042984 0.317576 0.560107 N\n0.793711 0.404349 0.608670 N\n0.839680 0.923721 0.728321 N\n0.160320 0.423721 0.771679 N\n0.206289 0.904349 0.891330 N\n0.957016 0.817576 0.939893 N\n",
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"elements": [
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"density": 1.6096544158068717,
"density_atomic": 0.11369953372991504,
"volume": 809.1501959765227,
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"formula_full": "H56 C20 Br4 N12",
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"formula_anonymous": "AB3C5D14",
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{
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"created_at": "2022-09-04T15:52:21.945446Z",
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"structure_string": "Cu4 B8 P8 H24 O48\n1.0\n7.695484 0.000000 0.000000\n0.000000 13.155783 0.000000\n0.000000 0.000000 8.109769\nB Cu H O P\n8 4 24 48 8\ndirect\n0.252870 0.329927 0.068979 B\n0.247130 0.829927 0.068979 B\n0.752870 0.329927 0.431021 B\n0.747130 0.829927 0.431021 B\n0.252870 0.170073 0.568979 B\n0.247130 0.670073 0.568979 B\n0.752870 0.170073 0.931021 B\n0.747130 0.670073 0.931021 B\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.299376 0.482396 0.126954 H\n0.200624 0.982396 0.126954 H\n0.957757 0.065440 0.154940 H\n0.542243 0.565440 0.154940 H\n0.126575 0.122757 0.198561 H\n0.373425 0.622757 0.198561 H\n0.626575 0.122757 0.301439 H\n0.873425 0.622757 0.301439 H\n0.457757 0.065440 0.345060 H\n0.042243 0.565440 0.345060 H\n0.799376 0.482396 0.373046 H\n0.700624 0.982396 0.373046 H\n0.299376 0.017604 0.626954 H\n0.200624 0.517604 0.626954 H\n0.957757 0.434560 0.654940 H\n0.542243 0.934560 0.654940 H\n0.126575 0.377243 0.698561 H\n0.373425 0.877243 0.698561 H\n0.626575 0.377243 0.801439 H\n0.873425 0.877243 0.801439 H\n0.457757 0.434560 0.845060 H\n0.042243 0.934560 0.845060 H\n0.799376 0.017604 0.873046 H\n0.700624 0.517604 0.873046 H\n0.854798 0.380368 0.036923 O\n0.645202 0.880368 0.036923 O\n0.205072 0.434868 0.083459 O\n0.294928 0.934868 0.083459 O\n0.806509 0.193478 0.104166 O\n0.693491 0.693478 0.104166 O\n0.108415 0.261664 0.112256 O\n0.391585 0.761664 0.112256 O\n0.405093 0.308762 0.171165 O\n0.094907 0.808762 0.171165 O\n0.070584 0.055532 0.208207 O\n0.429416 0.555532 0.208207 O\n0.570584 0.055532 0.291793 O\n0.929416 0.555532 0.291793 O\n0.905093 0.308762 0.328835 O\n0.594907 0.808762 0.328835 O\n0.608415 0.261664 0.387744 O\n0.891585 0.761664 0.387744 O\n0.306509 0.193478 0.395834 O\n0.193491 0.693478 0.395834 O\n0.705072 0.434868 0.416541 O\n0.794928 0.934868 0.416541 O\n0.354798 0.380368 0.463077 O\n0.145202 0.880368 0.463077 O\n0.854798 0.119632 0.536923 O\n0.645202 0.619632 0.536923 O\n0.205072 0.065132 0.583459 O\n0.294928 0.565132 0.583459 O\n0.806509 0.306522 0.604166 O\n0.693491 0.806522 0.604166 O\n0.108415 0.238336 0.612256 O\n0.391585 0.738336 0.612256 O\n0.405093 0.191238 0.671165 O\n0.094907 0.691238 0.671165 O\n0.070584 0.444468 0.708207 O\n0.429416 0.944468 0.708207 O\n0.570584 0.444468 0.791793 O\n0.929416 0.944468 0.791793 O\n0.905093 0.191238 0.828835 O\n0.594907 0.691238 0.828835 O\n0.608415 0.238336 0.887744 O\n0.891585 0.738336 0.887744 O\n0.306509 0.306522 0.895834 O\n0.193491 0.806522 0.895834 O\n0.705072 0.065132 0.916541 O\n0.794928 0.565132 0.916541 O\n0.354798 0.119632 0.963077 O\n0.145202 0.619632 0.963077 O\n0.915130 0.291600 0.140362 P\n0.584870 0.791600 0.140362 P\n0.415130 0.291600 0.359638 P\n0.084870 0.791600 0.359638 P\n0.915130 0.208400 0.640362 P\n0.584870 0.708400 0.640362 P\n0.415130 0.208400 0.859638 P\n0.084870 0.708400 0.859638 P\n",
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"elements": [
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"O",
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"chemical_system": "B-Cu-H-O-P",
"density": 2.7923081637622644,
"density_atomic": 0.11205382929600671,
"volume": 821.033967138851,
"volume_molar": 5.374328390055843,
"formula_full": "Cu4 B8 P8 H24 O48",
"formula_reduced": "CuB2P2(HO2)6",
"formula_anonymous": "AB2C2D6E12",
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{
"id": "oqmd-683565",
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