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{
"id": "mp-1185674",
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"structure_string": "Mg16 Al12 N1\n1.0\n7.531899 -4.232388 3.115950\n0.092727 8.635094 3.109750\n-7.445192 -4.298796 2.819616\nMg Al N\n16 12 1\ndirect\n0.299722 0.597983 0.000000 Mg\n0.004150 0.994118 0.000000 Mg\n0.984929 0.320639 0.999999 Mg\n0.375352 0.036314 0.000000 Mg\n0.661800 0.669286 0.274521 Mg\n0.968211 0.573388 0.285373 Mg\n0.588961 0.997281 0.320790 Mg\n0.989137 0.988987 0.346708 Mg\n0.707305 0.394036 0.397973 Mg\n0.384950 0.708441 0.398466 Mg\n0.986484 0.309976 0.601534 Mg\n0.309332 0.996063 0.602027 Mg\n0.642428 0.642278 0.653290 Mg\n0.268170 0.676491 0.679209 Mg\n0.682837 0.288014 0.714626 Mg\n0.387279 0.394766 0.725480 Mg\n0.618498 0.790352 0.000000 Al\n0.830585 0.649117 0.000000 Al\n0.802819 0.161327 0.185948 Al\n0.355444 0.365777 0.186965 Al\n0.196692 0.842409 0.192835 Al\n0.164711 0.354381 0.366931 Al\n0.375688 0.196402 0.386027 Al\n0.989661 0.810375 0.613973 Al\n0.797781 0.987449 0.633069 Al\n0.003857 0.649575 0.807165 Al\n0.168477 0.178809 0.813034 Al\n0.616872 0.975380 0.814051 Al\n0.837869 0.450582 0.000000 N\n",
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{
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"structure_string": "Sb8 Br4 O10\n1.0\n5.247277 0.000000 0.000000\n0.000000 6.734887 0.000000\n0.000000 1.465251 13.737882\nSb Br O\n8 4 10\ndirect\n0.606900 0.808005 0.296155 Sb\n0.106900 0.191995 0.203845 Sb\n0.393100 0.191995 0.703845 Sb\n0.893100 0.808005 0.796155 Sb\n0.722363 0.173129 0.450530 Sb\n0.222363 0.826871 0.049470 Sb\n0.277637 0.826871 0.549470 Sb\n0.777637 0.173129 0.950530 Sb\n0.287229 0.508640 0.881529 Br\n0.212771 0.508640 0.381529 Br\n0.712771 0.491360 0.118471 Br\n0.787229 0.491360 0.618471 Br\n0.171258 0.929595 0.709337 O\n0.328742 0.929595 0.209337 O\n0.828742 0.070405 0.290663 O\n0.671258 0.070405 0.790663 O\n0.507136 0.067673 0.581649 O\n0.007136 0.932327 0.918351 O\n0.492864 0.932327 0.418351 O\n0.992864 0.067673 0.081649 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Sb8 Br4 O10",
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"updated_at": "2021-11-28T01:36:24.963000Z",
"spacegroup": 14
},
{
"id": "mp-1194621",
"created_at": "2022-09-04T14:43:56.561857Z",
"structure_string": "Co4 I6 N12 O6\n1.0\n-6.119458 0.000000 0.000000\n0.000000 0.000000 -9.045018\n0.000000 -9.077593 0.000000\nCo I N O\n4 6 12 6\ndirect\n0.500000 0.811677 0.779783 Co\n0.000000 0.188323 0.279783 Co\n0.500000 0.486500 0.595217 Co\n0.000000 0.513500 0.095217 Co\n0.500000 0.103483 0.574247 I\n0.000000 0.896517 0.074247 I\n0.500000 0.117634 0.123791 I\n0.000000 0.882366 0.623791 I\n0.500000 0.681203 0.148032 I\n0.000000 0.318797 0.648032 I\n0.500000 0.821859 0.987651 N\n0.000000 0.178141 0.487651 N\n0.279219 0.967503 0.712757 N\n0.720781 0.967503 0.712757 N\n0.220781 0.032497 0.212757 N\n0.779219 0.032497 0.212757 N\n0.255027 0.484525 0.469905 N\n0.744973 0.484525 0.469905 N\n0.244973 0.515475 0.969905 N\n0.755027 0.515475 0.969905 N\n0.500000 0.288637 0.666219 N\n0.000000 0.711363 0.166219 N\n0.500000 0.683939 0.630245 O\n0.000000 0.316061 0.130245 O\n0.232192 0.590042 0.860246 O\n0.767808 0.590042 0.860246 O\n0.267808 0.409958 0.360246 O\n0.732192 0.409958 0.360246 O\n",
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"formula_full": "Co4 I6 N12 O6",
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},
{
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"created_at": "2022-09-04T14:43:56.562265Z",
"structure_string": "Sm12 Ga2 Co4\n1.0\n-4.713122 4.893941 5.013744\n4.713122 -4.893941 5.013744\n4.713122 4.893941 -5.013744\nSm Ga Co\n12 2 4\ndirect\n0.566469 0.262501 0.303967 Sm\n0.180132 0.218807 0.398939 Sm\n0.180132 0.781193 0.961325 Sm\n0.674515 0.487624 0.813109 Sm\n0.674515 0.861406 0.186891 Sm\n0.958534 0.262501 0.696033 Sm\n0.041466 0.737499 0.303967 Sm\n0.325485 0.512376 0.186891 Sm\n0.325485 0.138594 0.813109 Sm\n0.819868 0.218807 0.038675 Sm\n0.819868 0.781193 0.601061 Sm\n0.433531 0.737499 0.696033 Sm\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.886826 0.886826 0.000000 Co\n0.334645 0.500000 0.834645 Co\n0.665355 0.500000 0.165355 Co\n0.113174 0.113174 0.000000 Co\n",
"nsites": 18,
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"formula_full": "Sm12 Ga2 Co4",
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"energy": -95.05906359,
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},
{
"id": "mp-973391",
"created_at": "2022-09-04T14:43:56.563430Z",
"structure_string": "Li4 Si4 B24\n1.0\n3.055552 -5.501515 0.000000\n3.055553 5.501515 0.000000\n0.000000 0.000000 8.430525\nLi Si B\n4 4 24\ndirect\n0.324441 0.675559 0.660149 Li\n0.824441 0.175559 0.839851 Li\n0.175559 0.824441 0.160149 Li\n0.675559 0.324441 0.339851 Li\n0.665662 0.334338 0.620404 Si\n0.165662 0.834338 0.879597 Si\n0.834338 0.165662 0.120404 Si\n0.334338 0.665662 0.379597 Si\n0.313443 0.155177 0.531450 B\n0.844823 0.686557 0.531450 B\n0.848128 0.151872 0.556094 B\n0.100407 0.899593 0.650406 B\n0.119678 0.198409 0.665707 B\n0.801591 0.880323 0.665707 B\n0.301591 0.380323 0.834293 B\n0.619677 0.698409 0.834293 B\n0.600407 0.399593 0.849595 B\n0.348128 0.651872 0.943906 B\n0.344822 0.186557 0.968550 B\n0.813443 0.655177 0.968550 B\n0.186557 0.344823 0.031451 B\n0.655177 0.813443 0.031451 B\n0.651872 0.348128 0.056094 B\n0.399593 0.600407 0.150405 B\n0.380322 0.301592 0.165707 B\n0.698409 0.619677 0.165707 B\n0.198408 0.119678 0.334293 B\n0.880322 0.801592 0.334293 B\n0.899593 0.100407 0.349595 B\n0.151872 0.848128 0.443906 B\n0.155177 0.313443 0.468550 B\n0.686557 0.844823 0.468550 B\n",
"nsites": 32,
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"elements": [
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],
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"density": 2.3409131611305263,
"density_atomic": 0.11289983586864935,
"volume": 283.43708167325985,
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"formula_full": "Li4 Si4 B24",
"formula_reduced": "LiSiB6",
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"spacegroup": 64
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{
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"created_at": "2022-09-04T14:43:56.652322Z",
"structure_string": "Ge4 H24 C4 I12 N4\n1.0\n8.618630 0.000000 0.000000\n0.012876 8.626262 0.000000\n0.080411 0.078822 12.380398\nGe H C I N\n4 24 4 12 4\ndirect\n0.996204 0.997539 0.020277 Ge\n0.503341 0.501748 0.520270 Ge\n0.996794 0.002254 0.520251 Ge\n0.495684 0.497205 0.020274 Ge\n0.583011 0.080803 0.702177 H\n0.379723 0.036039 0.705654 H\n0.605391 0.967804 0.883053 H\n0.419307 0.917526 0.884752 H\n0.466034 0.104408 0.885696 H\n0.079071 0.584724 0.700448 H\n0.878196 0.529928 0.705198 H\n0.109392 0.477134 0.880962 H\n0.925454 0.417161 0.886042 H\n0.964720 0.606189 0.883608 H\n0.115982 0.509854 0.201463 H\n0.929928 0.604101 0.204512 H\n0.067760 0.409919 0.382423 H\n0.890596 0.488893 0.385603 H\n0.047724 0.601624 0.383541 H\n0.578364 0.084825 0.201179 H\n0.378905 0.024774 0.205447 H\n0.609079 0.980601 0.382951 H\n0.426335 0.916959 0.387294 H\n0.461797 0.106535 0.383132 H\n0.941885 0.396447 0.204068 H\n0.025915 0.383518 0.703679 H\n0.520312 0.882486 0.703835 H\n0.530341 0.882262 0.205350 H\n0.496296 0.997457 0.232421 C\n0.995129 0.499353 0.731573 C\n0.996930 0.502286 0.231840 C\n0.495367 0.999999 0.732369 C\n0.999019 0.999988 0.242890 I\n0.498307 0.499461 0.742756 I\n0.998637 0.999313 0.742733 I\n0.501180 0.499462 0.242822 I\n0.758700 0.256027 0.009390 I\n0.254911 0.754757 0.508625 I\n0.750842 0.763474 0.008047 I\n0.242514 0.255031 0.507937 I\n0.246617 0.744285 0.008041 I\n0.743623 0.243369 0.509426 I\n0.263357 0.250880 0.009230 I\n0.755434 0.742103 0.508982 I\n0.499228 0.000935 0.352882 N\n0.999612 0.500642 0.851970 N\n0.000246 0.500973 0.352256 N\n0.497474 0.998165 0.852829 N\n",
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{
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"structure_string": "Tm2 Te2\n1.0\n2.136153 -3.699926 0.000000\n2.136153 3.699926 0.000000\n0.000000 0.000000 7.236540\nTm Te\n2 2\ndirect\n0.000000 0.000000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
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"formula_full": "Tm2 Te2",
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{
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"structure_string": "Tl4 P4 H8 O16\n1.0\n4.629444 0.000000 0.000000\n0.000000 6.564784 0.000000\n0.000000 0.461966 14.633098\nTl P H O\n4 4 8 16\ndirect\n0.502167 0.735081 0.632227 Tl\n0.002167 0.264919 0.867773 Tl\n0.497833 0.264919 0.367773 Tl\n0.997833 0.735081 0.132227 Tl\n0.482537 0.760468 0.880882 P\n0.982537 0.239532 0.619118 P\n0.517463 0.239532 0.119118 P\n0.017463 0.760468 0.380882 P\n0.500000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.024575 0.760273 0.822965 H\n0.524575 0.239727 0.677035 H\n0.975425 0.239727 0.177035 H\n0.475425 0.760273 0.322965 H\n0.594478 0.957060 0.926410 O\n0.094478 0.042940 0.573590 O\n0.405522 0.042940 0.073590 O\n0.905522 0.957060 0.426410 O\n0.348522 0.610568 0.953696 O\n0.848522 0.389432 0.546304 O\n0.651478 0.389432 0.046304 O\n0.151478 0.610568 0.453696 O\n0.224905 0.828938 0.814576 O\n0.724905 0.171062 0.685424 O\n0.775095 0.171062 0.185424 O\n0.275095 0.828938 0.314576 O\n0.721682 0.668309 0.823221 O\n0.221682 0.331691 0.676779 O\n0.278318 0.331691 0.176779 O\n0.778318 0.668309 0.323221 O\n",
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{
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"structure_string": "Na2 Ca2 Be4 B4 O12 F2\n1.0\n4.054857 2.334676 0.000000\n-4.054857 2.334676 0.000000\n0.000000 0.013632 14.384697\nNa Ca Be B O F\n2 2 4 4 12 2\ndirect\n0.113181 0.116562 0.364530 Na\n0.116562 0.113181 0.864530 Na\n0.111559 0.096192 0.612245 Ca\n0.096192 0.111559 0.112245 Ca\n0.749310 0.427390 0.474447 Be\n0.427390 0.749310 0.974447 Be\n0.784043 0.423432 0.248952 Be\n0.423432 0.784043 0.748952 Be\n0.465684 0.771697 0.222151 B\n0.771697 0.465684 0.722151 B\n0.418588 0.775664 0.500492 B\n0.775664 0.418588 0.000492 B\n0.455127 0.501137 0.497095 O\n0.501137 0.455127 0.997095 O\n0.684039 0.084714 0.520789 O\n0.084714 0.684039 0.020789 O\n0.109399 0.743475 0.488166 O\n0.743475 0.109399 0.988166 O\n0.743454 0.737174 0.228263 O\n0.737174 0.743454 0.728263 O\n0.157065 0.497840 0.234498 O\n0.497840 0.157065 0.734498 O\n0.513331 0.080857 0.198858 O\n0.080857 0.513331 0.698858 O\n0.705220 0.330465 0.361112 F\n0.330465 0.705220 0.861112 F\n",
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