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{
"id": "mp-971787",
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{
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"structure_string": "Sr8 Ag8\n1.0\n4.864516 0.000000 0.000000\n0.000000 6.405693 0.000000\n0.000000 0.000000 16.617142\nSr Ag\n8 8\ndirect\n0.250000 0.754098 0.534779 Sr\n0.750000 0.245902 0.465221 Sr\n0.750000 0.254098 0.965221 Sr\n0.250000 0.745902 0.034779 Sr\n0.250000 0.987474 0.785047 Sr\n0.750000 0.012526 0.214953 Sr\n0.750000 0.487474 0.714953 Sr\n0.250000 0.512526 0.285047 Sr\n0.250000 0.243573 0.607622 Ag\n0.750000 0.756427 0.392378 Ag\n0.750000 0.743573 0.892378 Ag\n0.250000 0.256427 0.107622 Ag\n0.250000 0.496695 0.857076 Ag\n0.750000 0.503305 0.142924 Ag\n0.750000 0.996695 0.642924 Ag\n0.250000 0.003305 0.357076 Ag\n",
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{
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"structure_string": "Li4 C2 O6\n1.0\n2.522176 4.209100 0.000000\n-2.522176 4.209100 0.000000\n0.000000 2.605767 5.788302\nLi C O\n4 2 6\ndirect\n0.749758 0.647945 0.161044 Li\n0.352055 0.250242 0.338956 Li\n0.250242 0.352055 0.838956 Li\n0.647945 0.749758 0.661044 Li\n0.934963 0.065037 0.750000 C\n0.065037 0.934963 0.250000 C\n0.680146 0.319854 0.750000 O\n0.319854 0.680146 0.250000 O\n0.211668 0.082082 0.685253 O\n0.917918 0.788332 0.814747 O\n0.788333 0.917918 0.314747 O\n0.082082 0.211667 0.185253 O\n",
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{
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{
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"structure_string": "Al16 Br48 N16\n1.0\n12.081360 0.000000 0.000000\n0.000000 12.809219 0.000000\n0.000000 0.000000 19.269713\nAl Br N\n16 48 16\ndirect\n0.697644 0.462384 0.290925 Al\n0.197644 0.037616 0.709075 Al\n0.302356 0.962384 0.209075 Al\n0.802356 0.537616 0.790925 Al\n0.302356 0.537616 0.709075 Al\n0.802356 0.962384 0.290925 Al\n0.697644 0.037616 0.790925 Al\n0.197644 0.462384 0.209075 Al\n0.715784 0.244654 0.034634 Al\n0.215784 0.255346 0.965366 Al\n0.284216 0.744654 0.465366 Al\n0.784216 0.755346 0.534634 Al\n0.284216 0.755346 0.965366 Al\n0.784216 0.744654 0.034634 Al\n0.715784 0.255346 0.534634 Al\n0.215784 0.244654 0.465366 Al\n0.639502 0.294012 0.275297 Br\n0.139502 0.205988 0.724703 Br\n0.360498 0.794012 0.224703 Br\n0.860498 0.705988 0.775297 Br\n0.360498 0.705988 0.724703 Br\n0.860498 0.794012 0.275297 Br\n0.639502 0.205988 0.775297 Br\n0.139502 0.294012 0.224703 Br\n0.858324 0.487857 0.349410 Br\n0.358324 0.012143 0.650590 Br\n0.141676 0.987857 0.150590 Br\n0.641676 0.512143 0.849410 Br\n0.141676 0.512143 0.650590 Br\n0.641676 0.987857 0.349410 Br\n0.858324 0.012143 0.849410 Br\n0.358324 0.487857 0.150590 Br\n0.934406 0.089096 0.303511 Br\n0.434406 0.410904 0.696489 Br\n0.065594 0.589096 0.196489 Br\n0.565594 0.910904 0.803511 Br\n0.065594 0.910904 0.696489 Br\n0.565594 0.589096 0.303511 Br\n0.934406 0.410904 0.803511 Br\n0.434406 0.089096 0.196489 Br\n0.865017 0.238487 0.106009 Br\n0.365017 0.261513 0.893991 Br\n0.134983 0.738487 0.393991 Br\n0.634983 0.761513 0.606009 Br\n0.134983 0.761513 0.893991 Br\n0.634983 0.738487 0.106009 Br\n0.865017 0.261513 0.606009 Br\n0.365017 0.238487 0.393991 Br\n0.602899 0.387742 0.042163 Br\n0.102899 0.112258 0.957837 Br\n0.397101 0.887742 0.457837 Br\n0.897101 0.612258 0.542163 Br\n0.397101 0.612258 0.957837 Br\n0.897101 0.887742 0.042163 Br\n0.602899 0.112258 0.542163 Br\n0.102899 0.387742 0.457837 Br\n0.631383 0.089173 0.008759 Br\n0.131383 0.410827 0.991241 Br\n0.368617 0.589173 0.491241 Br\n0.868617 0.910827 0.508759 Br\n0.368617 0.910827 0.991241 Br\n0.868617 0.589173 0.008759 Br\n0.631383 0.410827 0.508759 Br\n0.131383 0.089173 0.491241 Br\n0.756199 0.496693 0.195483 N\n0.256199 0.003307 0.804517 N\n0.243801 0.996693 0.304517 N\n0.743801 0.503307 0.695483 N\n0.243801 0.503307 0.804517 N\n0.743801 0.996693 0.195483 N\n0.756199 0.003307 0.695483 N\n0.256199 0.496693 0.304517 N\n0.799668 0.222372 0.446429 N\n0.299668 0.277628 0.553571 N\n0.200332 0.722372 0.053571 N\n0.700332 0.777628 0.946429 N\n0.200332 0.777628 0.553571 N\n0.700332 0.722372 0.446429 N\n0.799668 0.277628 0.946429 N\n0.299668 0.222372 0.053571 N\n",
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"elements": [
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],
"chemical_system": "Al-Br-N",
"density": 2.5009104372714486,
"density_atomic": 0.026827256652368434,
"volume": 2982.0417732849783,
"volume_molar": 22.447844138652684,
"formula_full": "Al16 Br48 N16",
"formula_reduced": "AlBr3N",
"formula_anonymous": "ABC3",
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"energy_per_atom": -3.3143139946250004,
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"updated_at": "2021-11-28T01:36:19.223000Z",
"spacegroup": 61
},
{
"id": "mp-1062817",
"created_at": "2022-09-04T14:43:12.847217Z",
"structure_string": "Tc1 N2\n1.0\n0.000000 2.444549 2.444549\n2.444549 0.000000 2.444549\n2.444549 2.444549 0.000000\nTc N\n1 2\ndirect\n0.000000 0.000000 0.000000 Tc\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
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"elements": [
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"chemical_system": "N-Tc",
"density": 7.162086971780057,
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"volume": 29.2163686980592,
"volume_molar": 5.864836159859014,
"formula_full": "Tc1 N2",
"formula_reduced": "TcN2",
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"updated_at": "2021-11-28T01:36:04.943000Z",
"spacegroup": 225
},
{
"id": "mp-879",
"created_at": "2022-09-04T14:43:09.802140Z",
"structure_string": "La6 Te8\n1.0\n-4.843072 4.843072 4.843072\n4.843072 -4.843072 4.843072\n4.843072 4.843072 -4.843072\nLa Te\n6 8\ndirect\n0.875000 0.125000 0.750000 La\n0.375000 0.250000 0.625000 La\n0.125000 0.750000 0.875000 La\n0.750000 0.875000 0.125000 La\n0.250000 0.625000 0.375000 La\n0.625000 0.375000 0.250000 La\n0.652394 0.652394 0.652394 Te\n0.500000 0.000000 0.347606 Te\n0.000000 0.347606 0.500000 Te\n0.347606 0.500000 0.000000 Te\n0.000000 0.847606 0.500000 Te\n0.847606 0.500000 0.000000 Te\n0.152394 0.152394 0.152394 Te\n0.500000 0.000000 0.847606 Te\n",
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"elements": [
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"volume": 454.3837255460109,
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"formula_full": "La6 Te8",
"formula_reduced": "La3Te4",
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"energy": -80.59682487,
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{
"id": "mp-558215",
"created_at": "2022-09-04T14:43:15.855369Z",
"structure_string": "Bi10 Mo3 O24\n1.0\n2.871324 11.969424 0.000000\n-2.871324 11.969424 0.000000\n0.000000 0.886468 8.808548\nBi Mo O\n10 3 24\ndirect\n0.455731 0.471206 0.324307 Bi\n0.601353 0.786946 0.453310 Bi\n0.528794 0.544269 0.675693 Bi\n0.201305 0.275543 0.188455 Bi\n0.068778 0.082504 0.411930 Bi\n0.213054 0.398647 0.546690 Bi\n0.120065 0.176784 0.751428 Bi\n0.917496 0.931222 0.588070 Bi\n0.823216 0.879935 0.248572 Bi\n0.724457 0.798695 0.811545 Bi\n0.319210 0.428226 0.926410 Mo\n0.999579 0.000421 0.000000 Mo\n0.571774 0.680790 0.073590 Mo\n0.891150 0.761784 0.645215 O\n0.382172 0.963722 0.004950 O\n0.238216 0.108850 0.354785 O\n0.240445 0.879292 0.937277 O\n0.703463 0.296537 0.500000 O\n0.007978 0.544720 0.349011 O\n0.222176 0.777824 0.500000 O\n0.842587 0.184817 0.162018 O\n0.736124 0.480509 0.918994 O\n0.519491 0.263876 0.081006 O\n0.452237 0.199565 0.830849 O\n0.294984 0.557412 0.773282 O\n0.651432 0.140980 0.406251 O\n0.800435 0.547763 0.169151 O\n0.442588 0.705016 0.226718 O\n0.859020 0.348568 0.593749 O\n0.120708 0.759555 0.062723 O\n0.352588 0.864923 0.580857 O\n0.974204 0.474048 0.686989 O\n0.135077 0.647412 0.419143 O\n0.525952 0.025796 0.313011 O\n0.815183 0.157413 0.837982 O\n0.036278 0.617828 0.995050 O\n0.455280 0.992022 0.650989 O\n",
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"formula_full": "Bi10 Mo3 O24",
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"energy": -257.26554759,
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"updated_at": "2021-11-28T01:36:05.461000Z",
"spacegroup": 5
}
]
}