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{
"id": "mp-686268",
"created_at": "2022-09-04T14:46:58.767272Z",
"structure_string": "Cu8 H16 C16 N12 O4\n1.0\n8.405226 0.000000 0.000000\n0.000000 8.173026 0.000000\n0.000000 0.969091 8.804699\nCu H C N O\n8 16 16 12 4\ndirect\n0.238457 0.240403 0.583776 Cu\n0.203011 0.270218 0.878775 Cu\n0.738457 0.759597 0.416224 Cu\n0.703011 0.729782 0.121225 Cu\n0.317146 0.863575 0.414874 Cu\n0.265622 0.955074 0.138922 Cu\n0.817146 0.136425 0.585126 Cu\n0.765622 0.044926 0.861078 Cu\n0.384495 0.722277 0.656878 H\n0.156804 0.702332 0.852207 H\n0.310965 0.330871 0.726325 H\n0.722517 0.371068 0.872551 H\n0.686010 0.952147 0.640467 H\n0.986125 0.882474 0.042790 H\n0.280427 0.875224 0.863438 H\n0.173890 0.785885 0.588972 H\n0.673890 0.214115 0.411028 H\n0.780427 0.124776 0.136562 H\n0.186010 0.047853 0.359533 H\n0.486125 0.117526 0.957210 H\n0.222517 0.628932 0.127449 H\n0.810965 0.669129 0.273675 H\n0.884495 0.277723 0.343122 H\n0.656804 0.297668 0.147793 H\n0.761302 0.252939 0.085541 C\n0.589651 0.256544 0.496070 C\n0.082690 0.431442 0.557455 C\n0.487800 0.564641 0.984025 C\n0.582690 0.568558 0.442545 C\n0.987800 0.435359 0.015975 C\n0.089651 0.743456 0.503930 C\n0.261302 0.747061 0.914459 C\n0.399641 0.648433 0.871293 C\n0.627347 0.916134 0.533235 C\n0.959018 0.848641 0.467715 C\n0.540190 0.910650 0.110097 C\n0.459018 0.151359 0.532285 C\n0.040190 0.089350 0.889903 C\n0.127347 0.083866 0.466765 C\n0.899641 0.351567 0.128707 C\n0.724890 0.255068 0.927277 N\n0.578639 0.425237 0.479712 N\n0.065363 0.473879 0.905133 N\n0.078639 0.574763 0.520288 N\n0.565363 0.526121 0.094867 N\n0.224890 0.744932 0.072723 N\n0.770545 0.808547 0.895912 N\n0.489830 0.992656 0.504162 N\n0.036619 0.994348 0.006643 N\n0.989830 0.007344 0.495838 N\n0.536619 0.005652 0.993357 N\n0.270545 0.191453 0.104088 N\n0.288324 0.295047 0.192610 O\n0.945479 0.357022 0.274671 O\n0.445479 0.642978 0.725329 O\n0.788324 0.704953 0.807390 O\n",
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"formula_full": "Cu8 H16 C16 N12 O4",
"formula_reduced": "Cu2H4C4N3O",
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"energy": -337.89759303,
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"updated_at": "2021-11-28T01:37:46.702000Z",
"spacegroup": 4
},
{
"id": "mp-1021397",
"created_at": "2022-09-04T14:46:58.771953Z",
"structure_string": "Mg12 Nb2 Sn2\n1.0\n4.988995 0.000000 0.000000\n0.000000 6.351768 0.000000\n0.000000 0.000000 10.817070\nMg Nb Sn\n12 2 2\ndirect\n0.000000 0.255327 0.084520 Mg\n0.000000 0.744673 0.084520 Mg\n0.000000 0.500000 0.833549 Mg\n0.500000 0.253881 0.918670 Mg\n0.500000 0.746119 0.918670 Mg\n0.500000 0.500000 0.665709 Mg\n0.000000 0.755327 0.584520 Mg\n0.000000 0.244673 0.584520 Mg\n0.000000 0.000000 0.333549 Mg\n0.500000 0.753881 0.418670 Mg\n0.500000 0.246119 0.418670 Mg\n0.500000 0.000000 0.165709 Mg\n0.500000 0.500000 0.167455 Nb\n0.500000 0.000000 0.667455 Nb\n0.000000 0.500000 0.326907 Sn\n0.000000 0.000000 0.826907 Sn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Nb-Sn",
"density": 3.4631608276508876,
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"volume": 342.7814691513272,
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"formula_full": "Mg12 Nb2 Sn2",
"formula_reduced": "Mg6NbSn",
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"spacegroup": 38
},
{
"id": "mp-1100684",
"created_at": "2022-09-04T14:46:58.776844Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.907808 5.166020 0.000000\n-2.907808 5.166020 0.000000\n0.000000 1.649905 9.572058\nLi Mn Co O\n9 2 5 16\ndirect\n0.499435 0.000438 0.000178 Li\n0.000438 0.499435 0.000178 Li\n0.125781 0.125781 0.246547 Li\n0.625807 0.625807 0.237596 Li\n0.749161 0.250495 0.500639 Li\n0.250495 0.749161 0.500639 Li\n0.377169 0.377169 0.757353 Li\n0.871878 0.871878 0.755094 Li\n0.499654 0.499654 0.000639 Li\n0.000969 0.000969 0.999949 Mn\n0.251329 0.251329 0.501366 Mn\n0.626007 0.133929 0.243826 Co\n0.133929 0.626007 0.243826 Co\n0.746220 0.746220 0.498395 Co\n0.862124 0.377576 0.757074 Co\n0.377576 0.862124 0.757074 Co\n0.713951 0.180056 0.876676 O\n0.180056 0.713951 0.876676 O\n0.316501 0.316501 0.141265 O\n0.825387 0.825387 0.117265 O\n0.953569 0.436554 0.385832 O\n0.436554 0.953569 0.385832 O\n0.567888 0.567888 0.627451 O\n0.080946 0.080946 0.626118 O\n0.289996 0.818097 0.121403 O\n0.818097 0.289996 0.121403 O\n0.925355 0.925355 0.366554 O\n0.424896 0.424896 0.380339 O\n0.546683 0.061605 0.615901 O\n0.061605 0.546683 0.615901 O\n0.173895 0.173895 0.883382 O\n0.686649 0.686649 0.857629 O\n",
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"density": 4.1747564789681695,
"density_atomic": 0.11127378244526893,
"volume": 287.578972304096,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"updated_at": "2021-11-28T01:37:48.314000Z",
"spacegroup": 8
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{
"id": "mp-1187078",
"created_at": "2022-09-04T14:46:58.785309Z",
"structure_string": "Sm1 Gd1 Ag2\n1.0\n0.000000 3.689293 3.689293\n3.689293 0.000000 3.689293\n3.689293 3.689293 0.000000\nSm Gd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Gd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
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"chemical_system": "Ag-Gd-Sm",
"density": 8.653242993164502,
"density_atomic": 0.039829105428701765,
"volume": 100.42906956975008,
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"formula_full": "Sm1 Gd1 Ag2",
"formula_reduced": "SmGdAg2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:45.090000Z",
"spacegroup": 225
},
{
"id": "mp-1008806",
"created_at": "2022-09-04T14:46:58.787767Z",
"structure_string": "Re1 C2\n1.0\n-1.390427 1.390427 3.368838\n1.390427 -1.390427 3.368838\n1.390427 1.390427 -3.368838\nRe C\n1 2\ndirect\n0.000000 0.000000 0.000000 Re\n0.666529 0.666529 0.000000 C\n0.333471 0.333471 0.000000 C\n",
"nsites": 3,
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"elements": [
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"density": 13.399974714474334,
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"volume": 26.051726107492577,
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},
{
"id": "mp-26467",
"created_at": "2022-09-04T14:46:58.792667Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n9.714329 0.000000 0.000000\n0.000000 5.018134 0.000000\n0.000000 5.022325 6.905683\nLi Cu P O\n4 4 4 16\ndirect\n0.330210 0.218045 0.484402 Li\n0.669790 0.781955 0.515598 Li\n0.169790 0.218045 0.984402 Li\n0.830210 0.781955 0.015598 Li\n0.130251 0.743210 0.488936 Cu\n0.369749 0.743210 0.988936 Cu\n0.869749 0.256790 0.511064 Cu\n0.630251 0.256790 0.011064 Cu\n0.905472 0.054592 0.246755 P\n0.094528 0.945408 0.753245 P\n0.405472 0.945408 0.253245 P\n0.594528 0.054592 0.746755 P\n0.326431 0.896009 0.425899 O\n0.622218 0.355815 0.752370 O\n0.377782 0.644185 0.247630 O\n0.438189 0.020051 0.720833 O\n0.173569 0.896009 0.925899 O\n0.938189 0.979949 0.779167 O\n0.561811 0.979949 0.279167 O\n0.636539 0.735841 0.947212 O\n0.863461 0.735841 0.447212 O\n0.363461 0.264159 0.052788 O\n0.122218 0.644185 0.747630 O\n0.826431 0.103991 0.074101 O\n0.061811 0.020051 0.220833 O\n0.136539 0.264159 0.552788 O\n0.877782 0.355815 0.252370 O\n0.673569 0.103991 0.574101 O\n",
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"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
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{
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"structure_string": "Tm1 Al1 Ag2\n1.0\n0.000000 3.394857 3.394857\n3.394857 0.000000 3.394857\n3.394857 3.394857 0.000000\nTm Al Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
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{
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"created_at": "2022-09-04T14:46:58.794248Z",
"structure_string": "Mo2 Pb2 O8\n1.0\n-2.762104 2.762104 6.169844\n2.762104 -2.762104 6.169844\n2.762104 2.762104 -6.169844\nMo Pb O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.750000 0.250000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.567480 0.966264 0.872485 O\n0.093779 0.694995 0.127515 O\n0.444995 0.817480 0.101217 O\n0.716264 0.343779 0.898783 O\n0.182520 0.283736 0.627515 O\n0.656221 0.555005 0.372485 O\n0.305005 0.432520 0.398783 O\n0.033736 0.906221 0.601217 O\n",
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"formula_full": "Mo2 Pb2 O8",
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{
"id": "mp-1201755",
"created_at": "2022-09-04T14:46:58.798155Z",
"structure_string": "Na4 Mg2 S4 O24\n1.0\n8.643994 0.000000 0.000000\n0.000000 5.177716 0.000000\n0.000000 1.399909 11.352305\nNa Mg S O\n4 2 4 24\ndirect\n0.433959 0.115477 0.139096 Na\n0.933959 0.884523 0.360904 Na\n0.566041 0.884523 0.860904 Na\n0.066041 0.115477 0.639096 Na\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.209399 0.368249 0.362639 S\n0.709399 0.631751 0.137361 S\n0.790601 0.631751 0.637361 S\n0.290601 0.368249 0.862639 S\n0.213575 0.322290 0.234377 O\n0.713575 0.677710 0.265623 O\n0.786425 0.677710 0.765623 O\n0.286425 0.322290 0.734377 O\n0.361678 0.298060 0.418204 O\n0.861678 0.701940 0.081796 O\n0.638322 0.701940 0.581796 O\n0.138322 0.298060 0.918204 O\n0.083514 0.222729 0.426584 O\n0.583514 0.777271 0.073416 O\n0.916486 0.777271 0.573416 O\n0.416486 0.222729 0.926584 O\n0.183150 0.653607 0.355068 O\n0.683150 0.346393 0.144932 O\n0.816850 0.346393 0.644932 O\n0.316850 0.653607 0.855068 O\n0.501938 0.908711 0.330283 O\n0.001938 0.091289 0.169717 O\n0.498062 0.091289 0.669717 O\n0.998062 0.908711 0.830283 O\n0.198091 0.892111 0.097712 O\n0.698091 0.107889 0.402288 O\n0.801909 0.107889 0.902288 O\n0.301909 0.892111 0.597712 O\n",
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"formula_full": "Na4 Mg2 S4 O24",
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{
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{
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"formula_full": "Li4 Fe3 O8",
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{
"id": "mp-1031311",
"created_at": "2022-09-04T14:46:58.814246Z",
"structure_string": "Mg6 Ti1 C1 O8\n1.0\n8.580093 0.000000 0.000000\n0.000000 4.254432 0.000000\n0.000000 0.000000 4.254432\nMg Ti C O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247812 0.000000 0.500000 Mg\n0.752188 0.000000 0.500000 Mg\n0.247812 0.500000 0.000000 Mg\n0.752188 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 C\n0.248918 0.000000 0.000000 O\n0.751082 0.000000 0.000000 O\n0.256581 0.500000 0.500000 O\n0.743419 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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]
}