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{
"id": "mp-1079418",
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{
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{
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"structure_string": "S12 O36\n1.0\n5.508292 0.000000 0.000000\n0.000000 11.362201 0.000000\n0.000000 0.000000 12.921340\nS O\n12 36\ndirect\n0.200547 0.133556 0.081497 S\n0.700547 0.866444 0.918503 S\n0.700547 0.366444 0.581497 S\n0.200547 0.633556 0.418503 S\n0.040590 0.303696 0.928466 S\n0.540590 0.696304 0.071534 S\n0.540590 0.196304 0.428466 S\n0.040590 0.803696 0.571534 S\n0.998233 0.356946 0.146722 S\n0.498233 0.643053 0.853278 S\n0.498233 0.143054 0.646722 S\n0.998233 0.856947 0.353278 S\n0.130929 0.015508 0.100355 O\n0.630929 0.984492 0.899645 O\n0.630929 0.484492 0.600355 O\n0.130929 0.515508 0.399645 O\n0.442762 0.175965 0.082658 O\n0.942762 0.824035 0.917342 O\n0.942762 0.324035 0.582658 O\n0.442762 0.675965 0.417342 O\n0.067399 0.166846 0.970294 O\n0.567399 0.833154 0.029706 O\n0.567399 0.333154 0.470294 O\n0.067399 0.666846 0.529706 O\n0.868538 0.296913 0.847392 O\n0.368538 0.703087 0.152608 O\n0.368538 0.203087 0.347392 O\n0.868538 0.796913 0.652608 O\n0.272750 0.357260 0.920765 O\n0.772750 0.642740 0.079235 O\n0.772750 0.142740 0.420765 O\n0.272750 0.857260 0.579235 O\n0.887827 0.358908 0.027362 O\n0.387827 0.641092 0.972638 O\n0.387827 0.141092 0.527362 O\n0.887827 0.858908 0.472638 O\n0.228854 0.412399 0.149222 O\n0.728854 0.587601 0.850778 O\n0.728854 0.087601 0.649222 O\n0.228854 0.912399 0.350778 O\n0.798713 0.385392 0.210949 O\n0.298713 0.614608 0.789051 O\n0.298713 0.114608 0.710949 O\n0.798713 0.885392 0.289051 O\n0.027158 0.212316 0.159028 O\n0.527158 0.787684 0.840972 O\n0.527158 0.287684 0.659028 O\n0.027158 0.712316 0.340972 O\n",
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"formula_full": "S12 O36",
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},
{
"id": "mp-1205796",
"created_at": "2022-09-04T14:45:12.281160Z",
"structure_string": "Rb3 Eu1 F6\n1.0\n-4.907351 -4.907351 0.000000\n-4.907351 0.000000 -4.907351\n0.000000 -4.907351 -4.907351\nRb Eu F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Eu\n0.771942 0.771942 0.228058 F\n0.228058 0.228058 0.771942 F\n0.771942 0.228058 0.771942 F\n0.228058 0.771942 0.228058 F\n0.228058 0.771942 0.771942 F\n0.771942 0.228058 0.228058 F\n",
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"formula_full": "Rb3 Eu1 F6",
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"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:36:52.540000Z",
"spacegroup": 225
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{
"id": "mp-972300",
"created_at": "2022-09-04T14:45:12.286898Z",
"structure_string": "Sr3 Lu1\n1.0\n-2.845548 2.845548 5.744419\n2.845548 -2.845548 5.744419\n2.845548 2.845548 -5.744419\nSr Lu\n3 1\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Lu\n",
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"formula_full": "Sr3 Lu1",
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{
"id": "mp-776012",
"created_at": "2022-09-04T14:44:14.437935Z",
"structure_string": "Ti3 Fe1 Cu2 P6 O24\n1.0\n7.459342 -4.314064 0.000000\n7.459342 4.314064 0.000000\n4.964330 0.000000 7.043320\nTi Fe Cu P O\n3 1 2 6 24\ndirect\n0.142817 0.142817 0.142817 Ti\n0.356668 0.356668 0.356668 Ti\n0.643545 0.643545 0.643545 Ti\n0.856330 0.856330 0.856330 Fe\n0.998125 0.998125 0.998125 Cu\n0.499680 0.499680 0.499680 Cu\n0.543122 0.249167 0.958205 P\n0.958205 0.543122 0.249167 P\n0.249167 0.958205 0.543122 P\n0.751215 0.042029 0.458491 P\n0.042029 0.458491 0.751215 P\n0.458491 0.751215 0.042030 P\n0.312203 0.120823 0.494994 O\n0.494994 0.312203 0.120823 O\n0.915326 0.057340 0.264280 O\n0.120823 0.494994 0.312203 O\n0.807657 0.007253 0.616712 O\n0.584465 0.234006 0.437482 O\n0.057340 0.264280 0.915326 O\n0.234006 0.437482 0.584465 O\n0.378018 0.191326 0.001749 O\n0.437482 0.584465 0.234006 O\n0.734151 0.086672 0.945833 O\n0.001749 0.378018 0.191326 O\n0.007253 0.616712 0.807657 O\n0.264280 0.915326 0.057340 O\n0.555599 0.416500 0.766652 O\n0.616712 0.807657 0.007253 O\n0.766652 0.555599 0.416500 O\n0.945833 0.734151 0.086672 O\n0.416500 0.766652 0.555599 O\n0.191326 0.001749 0.378018 O\n0.877036 0.501809 0.692717 O\n0.086672 0.945833 0.734151 O\n0.501809 0.692717 0.877036 O\n0.692717 0.877036 0.501809 O\n",
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"formula_full": "Ti3 Fe1 Cu2 P6 O24",
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{
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"structure_string": "Ce6 Al24 Os8\n1.0\n4.455462 -7.717087 0.000000\n4.455462 7.717087 0.000000\n0.000000 0.000000 9.578267\nCe Al Os\n6 24 8\ndirect\n0.193222 0.386443 0.250000 Ce\n0.806778 0.613557 0.750000 Ce\n0.613557 0.806778 0.250000 Ce\n0.386443 0.193222 0.750000 Ce\n0.193222 0.806778 0.250000 Ce\n0.806778 0.193222 0.750000 Ce\n0.333333 0.666667 0.011377 Al\n0.666667 0.333333 0.988623 Al\n0.666667 0.333333 0.511377 Al\n0.333333 0.666667 0.488623 Al\n0.162375 0.324750 0.575849 Al\n0.837625 0.675250 0.424151 Al\n0.675250 0.837625 0.575849 Al\n0.837625 0.675250 0.075849 Al\n0.324750 0.162375 0.424151 Al\n0.162375 0.324750 0.924151 Al\n0.162375 0.837625 0.575849 Al\n0.324750 0.162375 0.075849 Al\n0.837625 0.162375 0.424151 Al\n0.675250 0.837625 0.924151 Al\n0.837625 0.162375 0.075849 Al\n0.162375 0.837625 0.924151 Al\n0.562770 0.125539 0.250000 Al\n0.437230 0.874461 0.750000 Al\n0.874461 0.437230 0.250000 Al\n0.125539 0.562770 0.750000 Al\n0.562770 0.437230 0.250000 Al\n0.437230 0.562770 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n",
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"volume": 658.6627076361677,
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"formula_full": "Ce6 Al24 Os8",
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{
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"structure_string": "Fe1 Ag2 Sn1 S4\n1.0\n-2.801548 2.801548 5.937536\n2.801548 -2.801548 5.937536\n2.801548 2.801548 -5.937536\nFe Ag Sn S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Sn\n0.879983 0.879983 0.531106 S\n0.120017 0.651123 0.000000 S\n0.651123 0.120017 0.000000 S\n0.348877 0.348877 0.468894 S\n",
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"formula_full": "Fe1 Ag2 Sn1 S4",
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"formula_anonymous": "ABC2D4",
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},
{
"id": "mp-567731",
"created_at": "2022-09-04T14:44:14.447574Z",
"structure_string": "Nb12 Se40 Br12\n1.0\n19.578059 0.000000 0.000000\n0.000000 8.023140 0.000000\n0.000000 1.703675 12.804581\nNb Se Br\n12 40 12\ndirect\n0.851830 0.661951 0.331669 Nb\n0.999888 0.747758 0.250106 Nb\n0.499888 0.252242 0.749894 Nb\n0.147848 0.821871 0.164674 Nb\n0.500112 0.747758 0.250106 Nb\n0.352152 0.821871 0.164674 Nb\n0.000112 0.252242 0.749894 Nb\n0.648170 0.661951 0.331669 Nb\n0.351830 0.338049 0.668331 Nb\n0.148170 0.338049 0.668331 Nb\n0.852152 0.178129 0.835326 Nb\n0.647848 0.178129 0.835326 Nb\n0.586319 0.951381 0.340508 Se\n0.609340 0.715168 0.131546 Se\n0.250000 0.108506 0.718624 Se\n0.087971 0.981068 0.305647 Se\n0.750000 0.891494 0.281376 Se\n0.542397 0.967529 0.862822 Se\n0.750000 0.142273 0.695914 Se\n0.086319 0.048619 0.659492 Se\n0.413681 0.048619 0.659492 Se\n0.250000 0.236157 0.545102 Se\n0.607980 0.451536 0.708591 Se\n0.890660 0.715168 0.131546 Se\n0.541255 0.721402 0.449034 Se\n0.250000 0.056987 0.154436 Se\n0.571007 0.416317 0.886620 Se\n0.587971 0.018932 0.694353 Se\n0.926823 0.463624 0.237467 Se\n0.109340 0.284832 0.868454 Se\n0.426823 0.536376 0.762533 Se\n0.071007 0.583683 0.113380 Se\n0.041255 0.278598 0.550966 Se\n0.107980 0.548464 0.291409 Se\n0.750000 0.943013 0.845564 Se\n0.428993 0.583683 0.113380 Se\n0.250000 0.857727 0.304086 Se\n0.573177 0.463624 0.237467 Se\n0.912029 0.018932 0.694353 Se\n0.412029 0.981068 0.305647 Se\n0.928993 0.416317 0.886620 Se\n0.042397 0.032471 0.137178 Se\n0.958745 0.721402 0.449034 Se\n0.073177 0.536376 0.762533 Se\n0.892020 0.451536 0.708591 Se\n0.750000 0.763843 0.454898 Se\n0.457603 0.032471 0.137178 Se\n0.390660 0.284832 0.868454 Se\n0.957603 0.967529 0.862822 Se\n0.392020 0.548464 0.291409 Se\n0.458745 0.278598 0.550966 Se\n0.913681 0.951381 0.340508 Se\n0.646717 0.387842 0.481563 Br\n0.146717 0.612158 0.518437 Br\n0.250000 0.619171 0.106566 Br\n0.354326 0.909956 0.953318 Br\n0.353283 0.612158 0.518437 Br\n0.750000 0.474830 0.259471 Br\n0.645674 0.090044 0.046682 Br\n0.250000 0.525170 0.740529 Br\n0.750000 0.380829 0.893434 Br\n0.854326 0.090044 0.046682 Br\n0.853283 0.387842 0.481563 Br\n0.145674 0.909956 0.953318 Br\n",
"nsites": 64,
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"elements": [
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"density": 4.319642414313509,
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"volume_molar": 18.925628184142308,
"formula_full": "Nb12 Se40 Br12",
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"energy": -347.47648319,
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"spacegroup": 11
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{
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"updated_at": "2021-11-28T01:36:43.196000Z",
"spacegroup": 15
},
{
"id": "mp-1198196",
"created_at": "2022-09-04T14:45:12.236652Z",
"structure_string": "Nb12 Cr32 Si32\n1.0\n0.000000 0.000000 4.826039\n13.122131 0.000000 0.000000\n0.000000 15.712835 0.000000\nNb Cr Si\n12 32 32\ndirect\n0.250000 0.564989 0.305259 Nb\n0.250000 0.064989 0.194741 Nb\n0.750000 0.435011 0.694741 Nb\n0.750000 0.935011 0.805259 Nb\n0.250000 0.865500 0.457160 Nb\n0.250000 0.365500 0.042840 Nb\n0.750000 0.134500 0.542840 Nb\n0.750000 0.634500 0.957160 Nb\n0.250000 0.751503 0.028179 Nb\n0.250000 0.251503 0.471821 Nb\n0.750000 0.248497 0.971821 Nb\n0.750000 0.748497 0.528179 Nb\n0.991827 0.865811 0.172592 Cr\n0.508173 0.365811 0.327408 Cr\n0.491827 0.134189 0.827408 Cr\n0.008173 0.634189 0.672592 Cr\n0.008173 0.134189 0.827408 Cr\n0.491827 0.634189 0.672592 Cr\n0.508173 0.865811 0.172592 Cr\n0.991827 0.365811 0.327408 Cr\n0.009183 0.560088 0.122973 Cr\n0.490817 0.060088 0.377027 Cr\n0.509183 0.439912 0.877027 Cr\n0.990817 0.939912 0.622973 Cr\n0.990817 0.439912 0.877027 Cr\n0.509183 0.939912 0.622973 Cr\n0.490817 0.560088 0.122973 Cr\n0.009183 0.060088 0.377027 Cr\n0.250000 0.636611 0.843837 Cr\n0.250000 0.136611 0.656163 Cr\n0.750000 0.363389 0.156163 Cr\n0.750000 0.863389 0.343837 Cr\n0.250000 0.957628 0.906139 Cr\n0.250000 0.457628 0.593861 Cr\n0.750000 0.042372 0.093861 Cr\n0.750000 0.542372 0.406139 Cr\n0.250000 0.622617 0.506819 Cr\n0.250000 0.122617 0.993181 Cr\n0.750000 0.377383 0.493181 Cr\n0.750000 0.877383 0.006819 Cr\n0.250000 0.811506 0.750285 Cr\n0.250000 0.311506 0.749715 Cr\n0.750000 0.188494 0.249715 Cr\n0.750000 0.688494 0.250285 Cr\n0.000351 0.711367 0.381916 Si\n0.499649 0.211367 0.118084 Si\n0.500351 0.288633 0.618084 Si\n0.999649 0.788633 0.881916 Si\n0.999649 0.288633 0.618084 Si\n0.500351 0.788633 0.881916 Si\n0.499649 0.711367 0.381916 Si\n0.000351 0.211367 0.118084 Si\n0.250000 0.709373 0.194754 Si\n0.250000 0.209373 0.305246 Si\n0.750000 0.290627 0.805246 Si\n0.750000 0.790627 0.694754 Si\n0.250000 0.910674 0.301067 Si\n0.250000 0.410674 0.198933 Si\n0.750000 0.089326 0.698933 Si\n0.750000 0.589326 0.801067 Si\n0.250000 0.550222 0.981811 Si\n0.250000 0.050222 0.518189 Si\n0.750000 0.449778 0.018190 Si\n0.750000 0.949778 0.481810 Si\n0.250000 0.952079 0.056977 Si\n0.250000 0.452079 0.443023 Si\n0.750000 0.047921 0.943023 Si\n0.750000 0.547921 0.556977 Si\n0.250000 0.774485 0.603411 Si\n0.250000 0.274485 0.896589 Si\n0.750000 0.225515 0.396589 Si\n0.750000 0.725515 0.103411 Si\n0.250000 0.996301 0.752239 Si\n0.250000 0.496301 0.747761 Si\n0.750000 0.003699 0.247761 Si\n0.750000 0.503699 0.252239 Si\n",
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],
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"formula_full": "Nb12 Cr32 Si32",
"formula_reduced": "Nb3(CrSi)8",
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"updated_at": "2021-11-28T01:36:57.043000Z",
"spacegroup": 62
},
{
"id": "mp-1194469",
"created_at": "2022-09-04T14:44:14.476415Z",
"structure_string": "Zr18 Re8 P2\n1.0\n4.298796 -7.445733 0.000000\n4.298796 7.445733 0.000000\n0.000000 0.000000 8.801637\nZr Re P\n18 8 2\ndirect\n0.197912 0.802088 0.451788 Zr\n0.197912 0.395824 0.451788 Zr\n0.604176 0.802088 0.451788 Zr\n0.802088 0.197912 0.548212 Zr\n0.802088 0.604176 0.548212 Zr\n0.395824 0.197912 0.548212 Zr\n0.802088 0.197912 0.951788 Zr\n0.802088 0.604176 0.951788 Zr\n0.395824 0.197912 0.951788 Zr\n0.197912 0.802088 0.048212 Zr\n0.197912 0.395824 0.048212 Zr\n0.604176 0.802088 0.048212 Zr\n0.536307 0.463693 0.250000 Zr\n0.536307 0.072614 0.250000 Zr\n0.927386 0.463693 0.250000 Zr\n0.463693 0.536307 0.750000 Zr\n0.463693 0.927386 0.750000 Zr\n0.072614 0.536307 0.750000 Zr\n0.893172 0.106828 0.250000 Re\n0.893172 0.786344 0.250000 Re\n0.213656 0.106828 0.250000 Re\n0.106828 0.893172 0.750000 Re\n0.106828 0.213656 0.750000 Re\n0.786344 0.893172 0.750000 Re\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
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],
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"formula_full": "Zr18 Re8 P2",
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}
]
}