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{
"id": "mp-1517150",
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{
"id": "mp-1176179",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.997444 0.000000 0.000000\n1.462875 6.263611 0.000000\n0.902093 0.091818 15.456606\nLi Mn Co O\n9 2 5 16\ndirect\n0.927868 0.132883 0.812251 Li\n0.192444 0.607972 0.562997 Li\n0.429299 0.126029 0.309864 Li\n0.570818 0.878049 0.688763 Li\n0.825768 0.377622 0.443371 Li\n0.064061 0.878096 0.188153 Li\n0.692867 0.617967 0.062863 Li\n0.308547 0.378185 0.937095 Li\n0.857524 0.259030 0.619900 Li\n0.993784 0.999443 0.000794 Mn\n0.502432 0.005737 0.503078 Mn\n0.250965 0.492082 0.743846 Co\n0.748035 0.500277 0.250483 Co\n0.136646 0.744816 0.376322 Co\n0.380153 0.252918 0.126433 Co\n0.620310 0.746514 0.872986 Co\n0.436079 0.046501 0.906607 O\n0.692192 0.561003 0.664208 O\n0.005399 0.038242 0.415845 O\n0.109924 0.789026 0.781626 O\n0.351476 0.291579 0.526999 O\n0.564394 0.800188 0.285288 O\n0.240555 0.545551 0.158895 O\n0.811773 0.299092 0.034955 O\n0.393623 0.218585 0.724022 O\n0.690410 0.700903 0.463966 O\n0.944533 0.202154 0.217434 O\n0.010470 0.944080 0.580813 O\n0.260022 0.453080 0.339599 O\n0.549078 0.956502 0.094441 O\n0.134213 0.700863 0.965759 O\n0.804340 0.455031 0.840341 O\n",
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"volume": 290.195045081015,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-26388",
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"structure_string": "Ni4 P4 O16\n1.0\n4.974903 0.000000 0.000000\n0.000000 6.818080 0.000000\n0.000000 0.000000 10.125050\nNi P O\n4 4 16\ndirect\n0.183208 0.291176 0.343040 Ni\n0.683208 0.791176 0.156960 Ni\n0.816792 0.791176 0.656960 Ni\n0.316792 0.291176 0.843040 Ni\n0.818277 0.037405 0.906487 P\n0.318277 0.537405 0.593513 P\n0.681723 0.037405 0.406487 P\n0.181723 0.537405 0.093513 P\n0.250462 0.507141 0.445768 O\n0.624436 0.568566 0.612005 O\n0.875564 0.568566 0.112005 O\n0.675448 0.224497 0.855465 O\n0.229377 0.351091 0.670099 O\n0.324552 0.724497 0.144535 O\n0.749538 0.007141 0.554232 O\n0.750462 0.007141 0.054232 O\n0.729377 0.851091 0.829901 O\n0.270623 0.351091 0.170099 O\n0.249538 0.507141 0.945768 O\n0.175448 0.724497 0.644535 O\n0.375564 0.068566 0.387995 O\n0.124436 0.068566 0.887995 O\n0.770623 0.851091 0.329901 O\n0.824552 0.224497 0.355465 O\n",
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"spacegroup": 33
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{
"id": "mp-1048457",
"created_at": "2022-09-04T14:47:11.891415Z",
"structure_string": "Ba2 Mn2 Al1 Tl1 O7\n1.0\n3.764353 0.000000 0.000000\n0.000000 3.764353 0.000000\n0.000000 0.000000 13.987508\nBa Mn Al Tl O\n2 2 1 1 7\ndirect\n0.500000 0.500000 0.194610 Ba\n0.500000 0.500000 0.805390 Ba\n0.000000 0.000000 0.371782 Mn\n0.000000 0.000000 0.628218 Mn\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.224229 O\n0.000000 0.500000 0.412817 O\n0.500000 0.000000 0.412817 O\n0.500000 0.000000 0.587183 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.587183 O\n0.000000 0.000000 0.775771 O\n",
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"formula_full": "Ba2 Mn2 Al1 Tl1 O7",
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{
"id": "mp-775269",
"created_at": "2022-09-04T14:47:11.862842Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n9.072756 0.000000 0.000000\n0.000000 5.265936 0.000000\n0.000000 0.236444 10.216900\nLi Fe B O\n4 8 8 24\ndirect\n0.995687 0.355318 0.085157 Li\n0.513805 0.147174 0.333472 Li\n0.486195 0.147174 0.833472 Li\n0.004313 0.355318 0.585157 Li\n0.825610 0.839317 0.126412 Fe\n0.847917 0.157569 0.372190 Fe\n0.675576 0.659236 0.864854 Fe\n0.657327 0.344411 0.615234 Fe\n0.324424 0.659236 0.364854 Fe\n0.174390 0.839317 0.626412 Fe\n0.342673 0.344411 0.115234 Fe\n0.152083 0.157569 0.872190 Fe\n0.845108 0.846699 0.627369 B\n0.654898 0.655045 0.364569 B\n0.819754 0.173900 0.879562 B\n0.679262 0.332540 0.123093 B\n0.345102 0.655045 0.864569 B\n0.320738 0.332540 0.623093 B\n0.154892 0.846699 0.127369 B\n0.180246 0.173900 0.379562 B\n0.977583 0.716133 0.621622 O\n0.807625 0.922390 0.924942 O\n0.950723 0.298374 0.885885 O\n0.777456 0.793044 0.318592 O\n0.721954 0.712351 0.673140 O\n0.812930 0.207220 0.156563 O\n0.836303 0.100715 0.587396 O\n0.693628 0.575267 0.066675 O\n0.521943 0.781177 0.368527 O\n0.666430 0.400574 0.404404 O\n0.688988 0.291928 0.836144 O\n0.478057 0.781177 0.868527 O\n0.547171 0.223190 0.144960 O\n0.278046 0.712351 0.173140 O\n0.306372 0.575267 0.566675 O\n0.452829 0.223190 0.644960 O\n0.333570 0.400574 0.904404 O\n0.192375 0.922390 0.424942 O\n0.222544 0.793044 0.818592 O\n0.311012 0.291928 0.336144 O\n0.187070 0.207220 0.656563 O\n0.022417 0.716133 0.121622 O\n0.163697 0.100715 0.087396 O\n0.049277 0.298374 0.385885 O\n",
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{
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"structure_string": "La8 Sn2 Bi4\n1.0\n-4.919808 4.919808 4.944088\n4.919808 -4.919808 4.944088\n4.919808 4.919808 -4.944088\nLa Sn Bi\n8 2 4\ndirect\n0.979541 0.370899 0.249833 La\n0.121066 0.729708 0.750167 La\n0.628934 0.879101 0.108642 La\n0.770459 0.520292 0.891358 La\n0.120899 0.229541 0.749833 La\n0.479708 0.371066 0.250167 La\n0.629101 0.878934 0.608642 La\n0.270292 0.020459 0.391358 La\n0.750000 0.250000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.375000 0.500932 0.625932 Bi\n0.875000 0.749068 0.374068 Bi\n0.499068 0.125000 0.874068 Bi\n0.250932 0.625000 0.125932 Bi\n",
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"formula_full": "La8 Sn2 Bi4",
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{
"id": "mp-1031319",
"created_at": "2022-09-04T14:47:11.885011Z",
"structure_string": "Mg6 Ti1 B1 O8\n1.0\n8.737019 0.000000 -0.000000\n0.000000 4.229771 0.000000\n0.000000 0.000000 4.229771\nMg Ti B O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250303 0.000000 0.500000 Mg\n0.749697 0.000000 0.500000 Mg\n0.250303 0.500000 0.000000 Mg\n0.749697 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Ti\n0.000000 0.500000 0.500000 B\n0.244779 0.000000 0.000000 O\n0.755221 0.000000 -0.000000 O\n0.263753 0.500000 0.500000 O\n0.736247 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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"formula_full": "Mg6 Ti1 B1 O8",
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"spacegroup": 123
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{
"id": "mp-1220711",
"created_at": "2022-09-04T14:47:12.013747Z",
"structure_string": "Nb3 Fe1 Se10\n1.0\n3.531677 0.000000 0.000000\n0.000000 9.406647 0.000000\n0.000000 4.016975 9.388383\nNb Fe Se\n3 1 10\ndirect\n0.000000 0.276934 0.631833 Nb\n0.500000 0.721604 0.359931 Nb\n0.500000 0.455284 0.916783 Nb\n0.000000 0.546902 0.099729 Fe\n0.500000 0.046022 0.755051 Se\n0.000000 0.953959 0.239422 Se\n0.500000 0.488660 0.630075 Se\n0.000000 0.514771 0.352699 Se\n0.500000 0.161312 0.502970 Se\n0.000000 0.834642 0.490848 Se\n0.000000 0.242822 0.912507 Se\n0.500000 0.733390 0.088723 Se\n0.000000 0.669426 0.843823 Se\n0.500000 0.354272 0.175607 Se\n",
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{
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{
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"structure_string": "Re6 Br18 O4\n1.0\n5.305518 7.679917 0.000000\n-5.305518 7.679917 0.000000\n0.000000 2.732889 10.501199\nRe Br O\n6 18 4\ndirect\n0.710460 0.710460 0.132420 Re\n0.289540 0.289540 0.867580 Re\n0.697066 0.915399 0.359666 Re\n0.302934 0.084601 0.640334 Re\n0.084601 0.302934 0.640334 Re\n0.915399 0.697066 0.359666 Re\n0.497303 0.182494 0.476524 Br\n0.502697 0.817506 0.523476 Br\n0.817506 0.502697 0.523476 Br\n0.182494 0.497303 0.476524 Br\n0.118310 0.792865 0.231262 Br\n0.881690 0.207135 0.768738 Br\n0.207135 0.881690 0.768738 Br\n0.792865 0.118310 0.231262 Br\n0.515015 0.959621 0.196263 Br\n0.484985 0.040379 0.803737 Br\n0.040379 0.484985 0.803737 Br\n0.959621 0.515015 0.196263 Br\n0.566777 0.566777 0.298689 Br\n0.433223 0.433223 0.701311 Br\n0.865881 0.865881 0.997998 Br\n0.134119 0.134119 0.002002 Br\n0.868897 0.868897 0.530700 Br\n0.131103 0.131103 0.469300 Br\n0.752784 0.247216 0.000000 O\n0.247216 0.752784 0.000000 O\n0.660609 0.660609 0.010071 O\n0.339391 0.339391 0.989929 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Br",
"O"
],
"chemical_system": "Br-O-Re",
"density": 5.082954480648946,
"density_atomic": 0.03271936212659372,
"volume": 855.7624042811669,
"volume_molar": 18.405434484632906,
"formula_full": "Re6 Br18 O4",
"formula_reduced": "Re3Br9O2",
"formula_anonymous": "A2B3C9",
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"energy_per_atom": -4.965464948571429,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:54.819000Z",
"spacegroup": 12
},
{
"id": "mp-760957",
"created_at": "2022-09-04T14:47:11.947772Z",
"structure_string": "Na4 Cu4 P8 O28\n1.0\n13.806911 0.000000 0.000000\n0.000000 4.971628 0.000000\n0.000000 4.630915 8.869783\nNa Cu P O\n4 4 8 28\ndirect\n0.619681 0.083989 0.636317 Na\n0.119681 0.916011 0.863683 Na\n0.880319 0.083989 0.136317 Na\n0.380319 0.916011 0.363683 Na\n0.840649 0.061172 0.737575 Cu\n0.340649 0.938828 0.762425 Cu\n0.659351 0.061172 0.237575 Cu\n0.159351 0.938828 0.262425 Cu\n0.821102 0.728235 0.543690 P\n0.462698 0.477683 0.733010 P\n0.962698 0.522317 0.766990 P\n0.321102 0.271765 0.956310 P\n0.678898 0.728235 0.043690 P\n0.037302 0.477683 0.233010 P\n0.537302 0.522317 0.266990 P\n0.178898 0.271765 0.456310 P\n0.936032 0.673858 0.586879 O\n0.775100 0.408446 0.594875 O\n0.778918 0.851274 0.649228 O\n0.190725 0.072971 0.621521 O\n0.386888 0.740484 0.654771 O\n0.441264 0.231128 0.680092 O\n0.566310 0.568463 0.707852 O\n0.066310 0.431537 0.792148 O\n0.941264 0.768872 0.819908 O\n0.886888 0.259516 0.845229 O\n0.278918 0.148726 0.850772 O\n0.690725 0.927029 0.878479 O\n0.275100 0.591554 0.905125 O\n0.436032 0.326142 0.913121 O\n0.563968 0.673858 0.086879 O\n0.724900 0.408446 0.094875 O\n0.309275 0.072971 0.121521 O\n0.721082 0.851274 0.149228 O\n0.113112 0.740484 0.154771 O\n0.058736 0.231128 0.180092 O\n0.933690 0.568463 0.207852 O\n0.433690 0.431537 0.292148 O\n0.558736 0.768872 0.319908 O\n0.613112 0.259516 0.345229 O\n0.809275 0.927029 0.378479 O\n0.221082 0.148726 0.350772 O\n0.224900 0.591554 0.405125 O\n0.063968 0.326142 0.413121 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cu-Na-O-P",
"density": 2.8416711273204562,
"density_atomic": 0.07226774956889578,
"volume": 608.8469651051332,
"volume_molar": 8.333095739004365,
"formula_full": "Na4 Cu4 P8 O28",
"formula_reduced": "NaCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -301.00335627,
"energy_per_atom": -6.840985369772727,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -281.76735627,
"band_gap": 0.3153999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.284000Z",
"spacegroup": 14
},
{
"id": "mp-1218057",
"created_at": "2022-09-04T14:47:11.959535Z",
"structure_string": "Ta10 Ga4 Sn2\n1.0\n0.000000 0.000000 5.176594\n-5.265704 5.265704 2.588297\n-5.213776 -5.213776 -2.588297\nTa Ga Sn\n10 4 2\ndirect\n0.436656 0.840712 0.714025 Ta\n0.563344 0.159288 0.285975 Ta\n0.920721 0.296643 0.138085 Ta\n0.079279 0.703357 0.861915 Ta\n0.717364 0.703357 0.138085 Ta\n0.282636 0.296643 0.861915 Ta\n0.777368 0.159288 0.714025 Ta\n0.222632 0.840712 0.285975 Ta\n0.255377 0.500000 0.500000 Ta\n0.744623 0.500000 0.500000 Ta\n0.250000 0.000000 0.000000 Ga\n0.750000 0.000000 0.000000 Ga\n0.333513 0.500000 0.167026 Ga\n0.666487 0.500000 0.832974 Ga\n0.829889 0.840222 0.500000 Sn\n0.170111 0.159778 0.500000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ta",
"Ga",
"Sn"
],
"chemical_system": "Ga-Sn-Ta",
"density": 13.58741481423508,
"density_atomic": 0.056290754682913,
"volume": 284.23850577467533,
"volume_molar": 10.698276819919798,
"formula_full": "Ta10 Ga4 Sn2",
"formula_reduced": "Ta5Ga2Sn",
"formula_anonymous": "AB2C5",
"energy": -141.47947433,
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"updated_at": "2021-11-28T01:37:52.725000Z",
"spacegroup": 69
}
]
}