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{
"id": "jvasp-22462",
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{
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"structure_string": "Na4 Cr4 F24\n1.0\n5.892071 -0.000000 0.000000\n0.000000 7.600092 0.000000\n0.000000 0.000000 9.442375\nNa Cr F\n4 4 24\ndirect\n0.250000 0.169241 0.502685 Na\n0.750000 0.669241 0.997314 Na\n0.750000 0.830759 0.497314 Na\n0.250000 0.330759 0.002686 Na\n0.750000 0.115514 0.769840 Cr\n0.750000 0.384486 0.269840 Cr\n0.250000 0.615514 0.730159 Cr\n0.250000 0.884486 0.230159 Cr\n0.532533 0.169531 0.893536 F\n0.538058 0.448564 0.139360 F\n0.538058 0.051436 0.639360 F\n0.250000 0.670948 0.299788 F\n0.967467 0.169531 0.893536 F\n0.461942 0.948564 0.360640 F\n0.032533 0.669531 0.606463 F\n0.961942 0.448564 0.139360 F\n0.750000 0.329052 0.700212 F\n0.467467 0.669531 0.606463 F\n0.250000 0.392010 0.669227 F\n0.750000 0.892010 0.830773 F\n0.532533 0.330469 0.393536 F\n0.750000 0.607990 0.330773 F\n0.250000 0.107990 0.169227 F\n0.032533 0.830469 0.106463 F\n0.961942 0.051436 0.639360 F\n0.250000 0.829052 0.799787 F\n0.467467 0.830469 0.106463 F\n0.038058 0.551436 0.860640 F\n0.750000 0.170948 0.200212 F\n0.038058 0.948564 0.360640 F\n0.461942 0.551436 0.860640 F\n0.967467 0.330469 0.393536 F\n",
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{
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"created_at": "2022-09-04T14:38:54.469069Z",
"updated_at": "2022-09-04T14:38:54.469093Z",
"structure_string": "Rb1 In1 S1\n1.0\n6.833771 0.000000 0.000000\n0.000000 6.833771 -0.000000\n0.000000 -0.000000 9.054114\nRb In S\n1 1 1\ndirect\n0.000000 0.000000 0.457105 Rb\n0.000000 0.000000 0.044168 In\n0.000000 0.000000 0.786674 S\n",
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{
"id": "jvasp-97383",
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"updated_at": "2022-09-04T14:35:55.253918Z",
"structure_string": "Ba6 Ir6 O18\n1.0\n5.773806 0.010566 -0.079714\n-2.868772 5.010698 -0.079714\n-0.028128 -0.048618 14.601136\nBa Ir O\n6 6 18\ndirect\n0.655668 0.324239 0.404100 Ba\n0.675763 0.344333 0.095901 Ba\n0.344333 0.675762 0.595901 Ba\n0.324239 0.655667 0.904100 Ba\n0.002552 0.997449 0.250000 Ba\n0.997449 0.002552 0.750001 Ba\n0.675759 0.345168 0.653475 Ir\n0.324242 0.654833 0.346526 Ir\n0.345168 0.675759 0.153475 Ir\n-0.000000 -0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.654833 0.324242 0.846526 Ir\n0.040159 0.512351 0.241948 O\n0.487651 0.959842 0.258053 O\n0.959843 0.487650 0.758053 O\n0.110158 0.291776 0.407483 O\n0.513247 0.486754 0.750000 O\n0.814958 0.620797 0.946478 O\n0.379204 0.185043 0.553523 O\n0.185044 0.379204 0.053523 O\n0.620797 0.814958 0.446477 O\n0.899460 0.199936 0.592858 O\n0.800065 0.100542 0.907143 O\n0.100542 0.800065 0.407143 O\n0.199936 0.899459 0.092858 O\n0.291776 0.110158 0.907483 O\n0.889843 0.708224 0.592518 O\n0.708225 0.889843 0.092518 O\n0.486754 0.513247 0.250000 O\n0.512351 0.040159 0.741948 O\n",
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{
"id": "jvasp-97846",
"created_at": "2022-09-04T14:36:04.651692Z",
"updated_at": "2022-09-04T14:36:04.651734Z",
"structure_string": "Ca2 Cr4 Cu6 Sb4 O24\n1.0\n7.505579 -0.000000 -0.000000\n0.000000 7.505579 -0.000000\n0.000000 -0.000000 7.505579\nCa Cr Cu Sb O\n2 4 6 4 24\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.750000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.250000 0.250000 0.750000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.948394 0.253278 0.073044 O\n0.948394 0.246722 0.426956 O\n0.073044 0.551606 0.246722 O\n0.551606 0.246722 0.073044 O\n0.753278 0.926956 0.448394 O\n0.551606 0.253278 0.426956 O\n0.753278 0.573044 0.051606 O\n0.746722 0.926956 0.051606 O\n0.573044 0.051606 0.753278 O\n0.051606 0.746722 0.926956 O\n0.051606 0.753278 0.573044 O\n0.926956 0.448394 0.753278 O\n0.448394 0.753278 0.926956 O\n0.426956 0.551606 0.253278 O\n0.926956 0.051606 0.746722 O\n0.448394 0.746722 0.573044 O\n0.746722 0.573044 0.448394 O\n0.246722 0.073044 0.551606 O\n0.246722 0.426956 0.948394 O\n0.253278 0.073044 0.948394 O\n0.426956 0.948394 0.246722 O\n0.253278 0.426956 0.551606 O\n0.573044 0.448394 0.746722 O\n0.073044 0.948394 0.253278 O\n",
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{
"id": "jvasp-91334",
"created_at": "2022-09-04T14:36:17.959308Z",
"updated_at": "2022-09-04T14:36:17.959339Z",
"structure_string": "Cu4 Bi5 S10\n1.0\n3.903982 -0.000000 -0.000000\n-1.951991 8.366186 -2.713180\n-0.000000 0.024426 12.935025\nCu Bi S\n4 5 10\ndirect\n0.711494 0.422987 0.057341 Cu\n0.288507 0.577014 0.942659 Cu\n0.902970 0.805941 0.485405 Cu\n0.097030 0.194060 0.514595 Cu\n0.000000 0.000000 0.000000 Bi\n0.804084 0.608168 0.663995 Bi\n0.410885 0.821770 0.224196 Bi\n0.589115 0.178231 0.775804 Bi\n0.195916 0.391833 0.336005 Bi\n0.021963 0.043925 0.633719 S\n0.760246 0.520491 0.241462 S\n0.239754 0.479510 0.758538 S\n0.335180 0.670361 0.497142 S\n0.664820 0.329640 0.502858 S\n0.846805 0.693612 0.028178 S\n0.153195 0.306389 0.971822 S\n0.978037 0.956076 0.366281 S\n0.455932 0.911864 0.832283 S\n0.544068 0.088137 0.167717 S\n",
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"formula_full": "Cu4 Bi5 S10",
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{
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"created_at": "2022-09-04T14:38:39.880989Z",
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"structure_string": "Rb1 Ag1 S1\n1.0\n7.107321 0.000000 0.000000\n0.000000 7.107321 0.000000\n0.000000 0.000000 8.368401\nRb Ag S\n1 1 1\ndirect\n0.000000 -0.000000 0.666580 Rb\n0.000000 -0.000000 0.277853 Ag\n0.000000 -0.000000 0.006993 S\n",
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{
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"created_at": "2022-09-04T14:38:08.442855Z",
"updated_at": "2022-09-04T14:38:08.442881Z",
"structure_string": "Li4 In4 Se8\n1.0\n6.883777 0.000000 0.000000\n0.000000 7.273111 0.000000\n0.000000 0.000000 8.442552\nLi In Se\n4 4 8\ndirect\n0.999093 0.587471 0.876304 Li\n0.499093 0.412529 0.123696 Li\n0.499093 0.912528 0.376304 Li\n0.999093 0.087471 0.623696 Li\n0.997839 0.580956 0.374507 In\n0.497839 0.419043 0.625492 In\n0.497839 0.919043 0.874507 In\n0.997839 0.080956 0.125492 In\n0.616149 0.083247 0.132683 Se\n0.116149 0.916753 0.867317 Se\n0.116149 0.416753 0.632682 Se\n0.616149 0.583247 0.367317 Se\n0.129721 0.419164 0.118635 Se\n0.629721 0.580836 0.881365 Se\n0.629721 0.080836 0.618634 Se\n0.129721 0.919164 0.381365 Se\n",
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{
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"structure_string": "Li24 Al8 N16\n1.0\n7.719011 0.000000 -2.729083\n-3.859506 6.684860 -2.729083\n0.000000 0.000000 8.187248\nLi Al N\n24 8 16\ndirect\n0.988387 0.460180 0.225160 Li\n0.960179 0.971794 0.235021 Li\n0.725159 0.264979 0.236773 Li\n0.539819 0.774841 0.011613 Li\n0.488387 0.263227 0.528206 Li\n0.236773 0.725159 0.264979 Li\n0.774840 0.011613 0.539820 Li\n0.528206 0.488387 0.263227 Li\n0.263227 0.528206 0.488388 Li\n0.235020 0.960180 0.971794 Li\n0.264979 0.236773 0.725160 Li\n0.011612 0.539820 0.774841 Li\n0.971794 0.235021 0.960181 Li\n0.039820 0.028206 0.764979 Li\n0.735020 0.763227 0.274841 Li\n0.736773 0.471794 0.511613 Li\n0.471794 0.511613 0.736774 Li\n0.225159 0.988387 0.460180 Li\n0.764979 0.039820 0.028206 Li\n0.028206 0.764979 0.039820 Li\n0.460180 0.225159 0.988388 Li\n0.274840 0.735021 0.763227 Li\n0.763227 0.274841 0.735021 Li\n0.511612 0.736773 0.471794 Li\n0.231712 0.231712 0.231712 Al\n-0.000000 0.731712 0.500000 Al\n0.768288 0.768288 0.768289 Al\n0.268288 0.500000 0.000000 Al\n0.500000 0.000000 0.268288 Al\n-0.000000 0.268288 0.500000 Al\n0.731711 0.500000 0.000000 Al\n0.500000 0.000000 0.731712 Al\n0.468702 0.218702 0.250000 N\n0.968702 0.718702 0.250000 N\n-0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.250000 0.468702 0.218703 N\n0.031297 0.281298 0.750000 N\n0.000000 0.000000 0.000000 N\n0.750000 0.531298 0.781298 N\n0.218702 0.250000 0.468703 N\n0.718702 0.250000 0.968703 N\n0.531297 0.781298 0.750000 N\n0.781297 0.750000 0.531298 N\n0.249999 0.968702 0.718703 N\n0.750000 0.031298 0.281298 N\n0.281297 0.750000 0.031298 N\n",
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"volume": 422.4661548859696,
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"formula_full": "Li24 Al8 N16",
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{
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"created_at": "2022-09-04T14:36:45.878985Z",
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"structure_string": "Ba2 Y2 Br10\n1.0\n2.940637 10.049113 0.011971\n-2.940637 10.049113 -0.011971\n-0.386336 0.000000 7.143737\nBa Y Br\n2 2 10\ndirect\n0.671231 0.671232 0.750000 Ba\n0.328768 0.328768 0.250000 Ba\n0.922448 0.922449 0.750000 Y\n0.077551 0.077551 0.250000 Y\n0.277038 0.784702 0.596027 Br\n0.215298 0.722961 0.096026 Br\n0.195977 0.181673 0.995438 Br\n0.369122 0.369123 0.750000 Br\n0.181672 0.195978 0.504563 Br\n0.818326 0.804022 0.495438 Br\n0.630877 0.630877 0.250000 Br\n0.804022 0.818326 0.004562 Br\n0.784701 0.277039 0.903974 Br\n0.722961 0.215299 0.403974 Br\n",
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{
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"created_at": "2022-09-04T14:36:36.008700Z",
"updated_at": "2022-09-04T14:36:36.008725Z",
"structure_string": "Tl4 Cu4 P4 O16\n1.0\n4.852992 -0.037372 -0.176983\n-0.183557 4.849663 -0.176983\n0.021164 0.021811 17.945638\nTl Cu P O\n4 4 4 16\ndirect\n0.187185 0.786233 0.063033 Tl\n0.213765 0.812813 0.436967 Tl\n0.812813 0.213766 0.936967 Tl\n0.786233 0.187186 0.563033 Tl\n0.166759 0.328849 0.249235 Cu\n0.671150 0.833241 0.250765 Cu\n0.833240 0.671151 0.750765 Cu\n0.328848 0.166759 0.749235 Cu\n0.306067 0.642022 0.644439 P\n0.357976 0.693931 0.855561 P\n0.693931 0.357978 0.355561 P\n0.642022 0.306068 0.144439 P\n0.753607 0.048666 0.342474 O\n0.951334 0.246392 0.157526 O\n0.616484 0.584560 0.659554 O\n0.415439 0.383514 0.840447 O\n0.383514 0.415440 0.340447 O\n0.584559 0.616485 0.159554 O\n0.782612 0.460740 0.434045 O\n0.862876 0.524486 0.295196 O\n0.217386 0.539260 0.565956 O\n0.460738 0.782613 0.934045 O\n0.137122 0.475514 0.704804 O\n0.524484 0.862876 0.795196 O\n0.048664 0.753607 0.842474 O\n0.475514 0.137123 0.204804 O\n0.539260 0.217387 0.065956 O\n0.246391 0.951334 0.657526 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Tl",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-Tl",
"density": 5.708271084117095,
"density_atomic": 0.06630797599280598,
"volume": 422.2719752905417,
"volume_molar": 9.082075979296015,
"formula_full": "Tl4 Cu4 P4 O16",
"formula_reduced": "TlCuPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.6542475071428573,
"spacegroup": 15
}
]
}