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{
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{
"id": "oqmd-677246",
"created_at": "2022-09-04T15:38:59.943905Z",
"updated_at": "2022-09-04T15:38:59.943925Z",
"structure_string": "Ho8 Ni60 B36\n1.0\n9.841346 0.000000 0.000000\n2.977431 9.380138 0.000000\n0.000000 0.000000 11.267884\nB Ho Ni\n36 8 60\ndirect\n0.135013 0.135013 0.000000 B\n0.864988 0.864988 0.000000 B\n0.297776 0.405914 0.050760 B\n0.594086 0.702224 0.050760 B\n0.550297 0.049617 0.099558 B\n0.950383 0.449703 0.099558 B\n0.956043 0.043956 0.172687 B\n0.558337 0.441662 0.199382 B\n0.621376 0.120410 0.243551 B\n0.879591 0.378625 0.243551 B\n0.121376 0.620410 0.256449 B\n0.379591 0.878624 0.256449 B\n0.058336 0.941663 0.300618 B\n0.456044 0.543955 0.327312 B\n0.050296 0.549617 0.400443 B\n0.450382 0.949703 0.400443 B\n0.094087 0.202225 0.449241 B\n0.797776 0.905914 0.449241 B\n0.364987 0.364987 0.500000 B\n0.635012 0.635012 0.500000 B\n0.202225 0.094087 0.550760 B\n0.905914 0.797776 0.550760 B\n0.549617 0.050296 0.599557 B\n0.949703 0.450382 0.599557 B\n0.543955 0.456044 0.672687 B\n0.941663 0.058336 0.699382 B\n0.620410 0.121376 0.743552 B\n0.878624 0.379591 0.743552 B\n0.120410 0.621376 0.756449 B\n0.378625 0.879591 0.756449 B\n0.441662 0.558337 0.800618 B\n0.043956 0.956043 0.827312 B\n0.049617 0.550297 0.900443 B\n0.449703 0.950383 0.900443 B\n0.405914 0.297776 0.949241 B\n0.702224 0.594086 0.949241 B\n0.260984 0.739015 0.040831 Ho\n0.192433 0.307568 0.250000 Ho\n0.692433 0.807567 0.250000 Ho\n0.760983 0.239016 0.459168 Ho\n0.239016 0.760983 0.540831 Ho\n0.307568 0.192433 0.750000 Ho\n0.807567 0.692433 0.750000 Ho\n0.739015 0.260984 0.959168 Ho\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.337568 0.135718 0.029690 Ni\n0.864283 0.662432 0.029690 Ni\n0.107445 0.552571 0.085509 Ni\n0.447428 0.892554 0.085509 Ni\n0.757993 0.028556 0.097493 Ni\n0.971445 0.242008 0.097493 Ni\n0.495329 0.272089 0.117903 Ni\n0.727911 0.504670 0.117903 Ni\n0.184231 0.007976 0.160062 Ni\n0.992024 0.815769 0.160062 Ni\n0.332005 0.509984 0.193410 Ni\n0.490015 0.667995 0.193410 Ni\n0.734857 0.265142 0.211831 Ni\n0.431789 0.068211 0.250000 Ni\n0.931789 0.568211 0.250000 Ni\n0.234856 0.765143 0.288169 Ni\n0.832005 0.009985 0.306589 Ni\n0.990015 0.167995 0.306589 Ni\n0.492023 0.315768 0.339937 Ni\n0.684231 0.507976 0.339937 Ni\n0.227911 0.004671 0.382098 Ni\n0.995330 0.772090 0.382098 Ni\n0.257993 0.528555 0.402507 Ni\n0.471445 0.742008 0.402507 Ni\n0.607444 0.052572 0.414492 Ni\n0.947427 0.392555 0.414492 Ni\n0.364282 0.162432 0.470311 Ni\n0.837569 0.635718 0.470311 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.162432 0.364282 0.529690 Ni\n0.635718 0.837569 0.529690 Ni\n0.052572 0.607444 0.585509 Ni\n0.392555 0.947427 0.585509 Ni\n0.528555 0.257993 0.597493 Ni\n0.742008 0.471445 0.597493 Ni\n0.004671 0.227911 0.617903 Ni\n0.772090 0.995330 0.617903 Ni\n0.315768 0.492023 0.660062 Ni\n0.507976 0.684231 0.660062 Ni\n0.009985 0.832005 0.693411 Ni\n0.167995 0.990015 0.693411 Ni\n0.765143 0.234856 0.711831 Ni\n0.068211 0.431789 0.750000 Ni\n0.568211 0.931789 0.750000 Ni\n0.265142 0.734857 0.788170 Ni\n0.509984 0.332005 0.806589 Ni\n0.667995 0.490015 0.806589 Ni\n0.007976 0.184231 0.839938 Ni\n0.815769 0.992024 0.839938 Ni\n0.272089 0.495329 0.882098 Ni\n0.504670 0.727911 0.882098 Ni\n0.028556 0.757993 0.902507 Ni\n0.242008 0.971445 0.902507 Ni\n0.552571 0.107445 0.914491 Ni\n0.892554 0.447428 0.914491 Ni\n0.135718 0.337568 0.970310 Ni\n0.662432 0.864283 0.970310 Ni\n",
"nsites": 104,
"nelements": 3,
"elements": [
"B",
"Ho",
"Ni"
],
"chemical_system": "B-Ho-Ni",
"density": 8.349583876107399,
"density_atomic": 0.09998324854553313,
"volume": 1040.1742443149126,
"volume_molar": 6.023149725183686,
"formula_full": "Ho8 Ni60 B36",
"formula_reduced": "Ho2(Ni5B3)3",
"formula_anonymous": "A2B9C15",
"formation_energy": -0.42128459948718,
"spacegroup": 64
},
{
"id": "oqmd-1338939",
"created_at": "2022-09-04T15:45:55.155448Z",
"updated_at": "2022-09-04T15:45:55.155476Z",
"structure_string": "Li84 Cd20\n1.0\n6.765788 3.906229 11.054165\n-6.765788 3.906229 11.054165\n0.000000 -7.812459 11.054165\nCd Li\n20 84\ndirect\n0.823405 0.176623 0.176622 Cd\n0.176623 0.823405 0.176622 Cd\n0.823368 0.823368 0.176651 Cd\n0.588088 0.588088 0.235739 Cd\n0.981634 0.339465 0.339465 Cd\n0.339465 0.981634 0.339465 Cd\n0.339480 0.339480 0.339480 Cd\n0.927844 0.572120 0.572120 Cd\n0.572120 0.927844 0.572120 Cd\n0.927870 0.927870 0.572139 Cd\n0.588088 0.588088 0.588088 Cd\n0.588088 0.235739 0.588088 Cd\n0.235739 0.588088 0.588088 Cd\n0.823368 0.176651 0.823367 Cd\n0.176651 0.823368 0.823367 Cd\n0.176623 0.176623 0.823404 Cd\n0.572120 0.572120 0.927844 Cd\n0.927870 0.572139 0.927870 Cd\n0.572139 0.927870 0.927870 Cd\n0.339465 0.339465 0.981634 Cd\n0.424464 0.424464 0.075528 Li\n0.424558 0.075532 0.075533 Li\n0.075532 0.424558 0.075533 Li\n0.738962 0.442871 0.079231 Li\n0.442871 0.738962 0.079231 Li\n0.738909 0.738909 0.079259 Li\n0.087576 0.087576 0.087576 Li\n0.737164 0.087614 0.087614 Li\n0.087614 0.737164 0.087614 Li\n0.942698 0.942698 0.171948 Li\n0.488988 0.488988 0.188258 Li\n0.833691 0.488958 0.188327 Li\n0.488958 0.833691 0.188327 Li\n0.193473 0.193473 0.193473 Li\n0.419624 0.193481 0.193481 Li\n0.193481 0.419624 0.193481 Li\n0.943775 0.580845 0.237639 Li\n0.580845 0.943775 0.237639 Li\n0.943834 0.237662 0.237662 Li\n0.237662 0.943834 0.237662 Li\n0.580820 0.237719 0.237719 Li\n0.237719 0.580820 0.237719 Li\n0.676157 0.676157 0.323834 Li\n0.676164 0.323849 0.323848 Li\n0.323849 0.676164 0.323848 Li\n0.987140 0.987140 0.326451 Li\n0.987105 0.699297 0.326475 Li\n0.699297 0.987105 0.326475 Li\n0.193481 0.193481 0.419624 Li\n0.424463 0.075528 0.424463 Li\n0.075528 0.424463 0.424463 Li\n0.075532 0.075532 0.424558 Li\n0.440297 0.440297 0.440297 Li\n0.678991 0.440332 0.440332 Li\n0.440332 0.678991 0.440332 Li\n0.738962 0.079231 0.442871 Li\n0.079231 0.738962 0.442871 Li\n0.738912 0.738912 0.442916 Li\n0.833692 0.188326 0.488958 Li\n0.188326 0.833692 0.488958 Li\n0.833728 0.488976 0.488976 Li\n0.488976 0.833728 0.488976 Li\n0.488988 0.188258 0.488988 Li\n0.188258 0.488988 0.488988 Li\n0.835624 0.835624 0.493142 Li\n0.237719 0.237719 0.580820 Li\n0.943776 0.237639 0.580845 Li\n0.237639 0.943776 0.580845 Li\n0.676157 0.323834 0.676156 Li\n0.323834 0.676157 0.676156 Li\n0.323848 0.323848 0.676164 Li\n0.440332 0.440332 0.678991 Li\n0.933859 0.688708 0.688708 Li\n0.688708 0.933859 0.688708 Li\n0.688725 0.688725 0.688725 Li\n0.987106 0.326475 0.699297 Li\n0.326475 0.987106 0.699297 Li\n0.987027 0.987027 0.699515 Li\n0.087614 0.087614 0.737164 Li\n0.738909 0.079259 0.738908 Li\n0.079259 0.738909 0.738908 Li\n0.738912 0.442916 0.738912 Li\n0.442916 0.738912 0.738912 Li\n0.442871 0.079231 0.738962 Li\n0.079231 0.442871 0.738962 Li\n0.488958 0.188327 0.833691 Li\n0.188327 0.488958 0.833691 Li\n0.488976 0.488976 0.833728 Li\n0.835564 0.835564 0.835564 Li\n0.835625 0.493141 0.835625 Li\n0.493141 0.835625 0.835625 Li\n0.688708 0.688708 0.933859 Li\n0.942698 0.171948 0.942697 Li\n0.171948 0.942698 0.942697 Li\n0.942783 0.942783 0.942783 Li\n0.580844 0.237640 0.943775 Li\n0.237640 0.580844 0.943775 Li\n0.237662 0.237662 0.943834 Li\n0.987027 0.699515 0.987027 Li\n0.699515 0.987027 0.987027 Li\n0.699297 0.326475 0.987105 Li\n0.326475 0.699297 0.987105 Li\n0.987140 0.326450 0.987141 Li\n0.326450 0.987140 0.987141 Li\n",
"nsites": 104,
"nelements": 2,
"elements": [
"Cd",
"Li"
],
"chemical_system": "Cd-Li",
"density": 2.6821073034294662,
"density_atomic": 0.059330775332390034,
"volume": 1752.8845597813047,
"volume_molar": 10.150113033686203,
"formula_full": "Li84 Cd20",
"formula_reduced": "Li21Cd5",
"formula_anonymous": "A5B21",
"formation_energy": -0.120269185576923,
"spacegroup": 216
},
{
"id": "oqmd-19166",
"created_at": "2022-09-04T14:49:13.046544Z",
"updated_at": "2022-09-04T14:49:13.046569Z",
"structure_string": "Li4 B4 H60 C20 N4 O12\n1.0\n9.558799 0.000000 0.193898\n0.000000 9.318749 0.000000\n-2.519527 0.000000 8.383429\nB C H Li N O\n4 20 60 4 4 12\ndirect\n0.770539 0.840044 0.084919 B\n0.229461 0.340046 0.415082 B\n0.770539 0.659954 0.584919 B\n0.229461 0.159955 0.915081 B\n0.122926 0.789737 0.000197 C\n0.454839 0.266694 0.087658 C\n0.890678 0.440661 0.105365 C\n0.285027 0.616668 0.125419 C\n0.362760 0.052922 0.170129 C\n0.637240 0.552923 0.329870 C\n0.714974 0.116667 0.374582 C\n0.109323 0.940662 0.394635 C\n0.545160 0.766692 0.412341 C\n0.877073 0.289737 0.499802 C\n0.122927 0.710262 0.500198 C\n0.454840 0.233307 0.587659 C\n0.890677 0.059338 0.605364 C\n0.285027 0.883333 0.625420 C\n0.362760 0.447077 0.670129 C\n0.637239 0.947078 0.829871 C\n0.714973 0.383334 0.874581 C\n0.109322 0.559339 0.894634 C\n0.545160 0.733308 0.912341 C\n0.877074 0.210262 0.999803 C\n0.426494 0.366035 0.018714 H\n0.055299 0.878345 0.021202 H\n0.529741 0.204101 0.035176 H\n0.359188 0.648239 0.053860 H\n0.802836 0.176373 0.070316 H\n0.875515 0.914976 0.084195 H\n0.433254 0.983780 0.118349 H\n0.812849 0.724578 0.149395 H\n0.966761 0.524363 0.163009 H\n0.698599 0.902144 0.164131 H\n0.264273 0.992074 0.166447 H\n0.816004 0.408611 0.175478 H\n0.580222 0.572042 0.204538 H\n0.514325 0.296116 0.209717 H\n0.342807 0.573476 0.241173 H\n0.657193 0.073476 0.258825 H\n0.485676 0.796117 0.290283 H\n0.419778 0.072042 0.295463 H\n0.183995 0.908610 0.324520 H\n0.735728 0.492075 0.333553 H\n0.301401 0.402144 0.335868 H\n0.033238 0.024363 0.336990 H\n0.187151 0.224577 0.350605 H\n0.566746 0.483781 0.381649 H\n0.124485 0.414976 0.415806 H\n0.197164 0.676373 0.429683 H\n0.640812 0.148240 0.446141 H\n0.470258 0.704102 0.464823 H\n0.944702 0.378346 0.478799 H\n0.573507 0.866035 0.481286 H\n0.426494 0.133965 0.518713 H\n0.055299 0.621655 0.521203 H\n0.529741 0.295898 0.535177 H\n0.359188 0.851760 0.553860 H\n0.802837 0.323627 0.570317 H\n0.875515 0.585024 0.584194 H\n0.433253 0.516220 0.618350 H\n0.812850 0.775423 0.649395 H\n0.966761 0.975637 0.663009 H\n0.698600 0.597856 0.664132 H\n0.264272 0.507924 0.666447 H\n0.816006 0.091390 0.675479 H\n0.580221 0.927958 0.704537 H\n0.514324 0.203884 0.709716 H\n0.342806 0.926525 0.741174 H\n0.657193 0.426524 0.758826 H\n0.485675 0.703883 0.790283 H\n0.419779 0.427958 0.795463 H\n0.183995 0.591389 0.824521 H\n0.735728 0.007926 0.833552 H\n0.301401 0.097856 0.835869 H\n0.033238 0.475638 0.836990 H\n0.187150 0.275422 0.850606 H\n0.566746 0.016220 0.881650 H\n0.124485 0.085024 0.915806 H\n0.197164 0.823627 0.929684 H\n0.640813 0.351761 0.946140 H\n0.470259 0.795899 0.964823 H\n0.944701 0.121655 0.978798 H\n0.573506 0.633965 0.981286 H\n0.185413 0.315216 0.150336 Li\n0.814588 0.815217 0.349665 Li\n0.185412 0.184782 0.650335 Li\n0.814587 0.684783 0.849665 Li\n0.324401 0.186020 0.083826 N\n0.675599 0.686019 0.416174 N\n0.324401 0.313981 0.583825 N\n0.675599 0.813981 0.916173 N\n0.191138 0.506404 0.044408 O\n0.972194 0.318383 0.083091 O\n0.203121 0.736294 0.149658 O\n0.796879 0.236294 0.350343 O\n0.027806 0.818383 0.416909 O\n0.808862 0.006403 0.455592 O\n0.191138 0.993597 0.544407 O\n0.972193 0.181617 0.583090 O\n0.203121 0.763707 0.649657 O\n0.796878 0.263707 0.850343 O\n0.027805 0.681617 0.916909 O\n0.808862 0.493596 0.955591 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"B",
"C",
"H",
"Li",
"N",
"O"
],
"chemical_system": "B-C-H-Li-N-O",
"density": 1.3696859975122146,
"density_atomic": 0.13842392107288884,
"volume": 751.3152292892895,
"volume_molar": 4.350505832607477,
"formula_full": "Li4 B4 H60 C20 N4 O12",
"formula_reduced": "LiBH15C5NO3",
"formula_anonymous": "ABCD3E5F15",
"formation_energy": -0.393918878586245,
"spacegroup": 14
},
{
"id": "oqmd-11536",
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},
{
"id": "oqmd-7075",
"created_at": "2022-09-04T14:48:51.405842Z",
"updated_at": "2022-09-04T14:48:51.405868Z",
"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n-6.311015 6.311015 6.311015\n6.311015 -6.311015 6.311015\n6.311015 6.311015 -6.311015\nBe Ca F Li O Si\n12 12 8 8 48 12\ndirect\n0.458774 0.233889 0.034718 Be\n0.075943 0.775114 0.041226 Be\n0.775114 0.041226 0.075943 Be\n0.034718 0.458774 0.233889 Be\n0.724886 0.800830 0.266112 Be\n0.465282 0.699170 0.424056 Be\n0.233889 0.034718 0.458774 Be\n0.699170 0.424056 0.465282 Be\n0.424056 0.465282 0.699170 Be\n0.800830 0.266112 0.724886 Be\n0.041226 0.075943 0.775114 Be\n0.266112 0.724886 0.800830 Be\n0.249999 0.336336 0.086336 Ca\n0.413664 0.750000 0.163663 Ca\n0.336336 0.086336 0.249999 Ca\n0.907142 0.657142 0.249999 Ca\n0.086336 0.249999 0.336336 Ca\n0.750000 0.163663 0.413664 Ca\n0.842858 0.750000 0.592857 Ca\n0.249999 0.907142 0.657142 Ca\n0.163663 0.413664 0.750000 Ca\n0.592857 0.842858 0.750000 Ca\n0.750000 0.592857 0.842858 Ca\n0.657142 0.249999 0.907142 Ca\n0.210916 0.500000 0.000000 F\n0.711500 0.500000 0.000000 F\n0.500000 0.000000 0.210916 F\n0.289083 0.289083 0.289083 F\n0.000000 0.210916 0.500000 F\n0.000000 0.711500 0.500000 F\n0.500000 0.000000 0.711500 F\n0.788499 0.788499 0.788499 F\n0.042210 0.500000 0.000000 Li\n0.545939 0.500000 0.000000 Li\n0.500000 0.000000 0.042210 Li\n0.457790 0.457790 0.457790 Li\n0.000000 0.042210 0.500000 Li\n0.000000 0.545939 0.500000 Li\n0.500000 0.000000 0.545939 Li\n0.954062 0.954062 0.954062 Li\n0.110920 0.906573 0.000844 O\n0.322382 0.143807 0.053381 O\n0.593485 0.203735 0.090138 O\n0.948686 0.767678 0.091027 O\n0.593427 0.704347 0.094270 O\n0.499157 0.405730 0.110077 O\n0.906573 0.000844 0.110920 O\n0.053381 0.322382 0.143807 O\n0.857659 0.408973 0.176651 O\n0.230999 0.821425 0.177618 O\n0.090138 0.593485 0.203735 O\n0.821425 0.177618 0.230999 O\n0.446619 0.590426 0.269001 O\n0.889749 0.886403 0.296265 O\n0.143807 0.053381 0.322382 O\n0.732323 0.681009 0.323350 O\n0.678574 0.909573 0.356193 O\n0.389923 0.795653 0.389080 O\n0.795653 0.389080 0.389923 O\n0.110077 0.499157 0.405730 O\n0.176651 0.857659 0.408973 O\n0.613597 0.503346 0.409862 O\n0.590426 0.269001 0.446619 O\n0.405730 0.110077 0.499157 O\n0.409862 0.613597 0.503346 O\n0.642341 0.818990 0.551313 O\n0.269001 0.446619 0.590426 O\n0.704347 0.094270 0.593427 O\n0.203735 0.090138 0.593485 O\n0.906516 0.996653 0.610250 O\n0.503346 0.409862 0.613597 O\n0.818990 0.551313 0.642341 O\n0.909573 0.356193 0.678574 O\n0.323350 0.732323 0.681009 O\n0.094270 0.593427 0.704347 O\n0.681009 0.323350 0.732323 O\n0.091027 0.948686 0.767678 O\n0.389080 0.389923 0.795653 O\n0.551313 0.642341 0.818990 O\n0.177618 0.230999 0.821425 O\n0.408973 0.176651 0.857659 O\n0.296265 0.889749 0.886403 O\n0.886403 0.296265 0.889749 O\n0.996653 0.610250 0.906516 O\n0.000844 0.110920 0.906573 O\n0.356193 0.678574 0.909573 O\n0.767678 0.091027 0.948686 O\n0.610250 0.906516 0.996653 O\n0.968225 0.923958 0.201642 Si\n0.766584 0.298359 0.222317 Si\n0.576041 0.544267 0.277683 Si\n0.222317 0.766584 0.298359 Si\n0.733416 0.955734 0.531775 Si\n0.277683 0.576041 0.544267 Si\n0.544267 0.277683 0.576041 Si\n0.955734 0.531775 0.733416 Si\n0.298359 0.222317 0.766584 Si\n0.201642 0.968225 0.923958 Si\n0.531775 0.733416 0.955734 Si\n0.923958 0.201642 0.968225 Si\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Be",
"Ca",
"F",
"Li",
"O",
"Si"
],
"chemical_system": "Be-Ca-F-Li-O-Si",
"density": 3.140576716150888,
"density_atomic": 0.0994586068097526,
"volume": 1005.4434021108198,
"volume_molar": 6.054921693724639,
"formula_full": "Li8 Ca12 Be12 Si12 O48 F8",
"formula_reduced": "Li2Ca3Be3Si3(O6F)2",
"formula_anonymous": "A2B2C3D3E3F12",
"formation_energy": -3.19517022395229,
"spacegroup": 199
}
]
}