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"structure_string": "Sr2 Cd2 Cu1 S2 O2\n1.0\n3.940164 -0.000000 -0.869246\n-0.191766 3.935495 -0.869246\n0.302848 0.317965 10.737475\nSr Cd Cu S O\n2 2 1 2 2\ndirect\n0.579079 0.579080 0.158158 Sr\n0.420920 0.420922 0.841841 Sr\n0.749999 0.250001 0.499999 Cd\n0.249999 0.750002 0.500000 Cd\n0.000000 0.000000 0.000000 Cu\n0.859151 0.859154 0.718302 S\n0.140848 0.140848 0.281697 S\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500001 -0.000000 O\n",
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{
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"structure_string": "Ca2 Fe1 P2 H8 O12\n1.0\n5.901683 0.033183 -0.010990\n1.583158 6.240589 0.035912\n1.403988 2.030254 6.404784\nCa Fe P H O\n2 1 2 8 12\ndirect\n0.703658 0.664517 0.791178 Ca\n0.296343 0.335482 0.208821 Ca\n0.000000 0.000000 0.000000 Fe\n0.774176 0.562140 0.284564 P\n0.225825 0.437859 0.715435 P\n0.770104 0.171259 0.291829 H\n0.821640 0.143992 0.623559 H\n0.624904 0.167772 0.809993 H\n0.322468 0.061277 0.672994 H\n0.178360 0.856008 0.376440 H\n0.229896 0.828740 0.708170 H\n0.677533 0.938723 0.327005 H\n0.375096 0.832227 0.190006 H\n0.759854 0.053530 0.768651 O\n0.309328 0.905864 0.775354 O\n0.240147 0.946469 0.231348 O\n0.680953 0.681315 0.452509 O\n0.979941 0.668471 0.127537 O\n0.113181 0.690710 0.622422 O\n0.425940 0.407732 0.845966 O\n0.574060 0.592267 0.154033 O\n0.886820 0.309289 0.377577 O\n0.020059 0.331528 0.872462 O\n0.319048 0.318684 0.547490 O\n0.690672 0.094135 0.224645 O\n",
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"structure_string": "Na1 Ga1 H8 N2 F6\n1.0\n-0.000000 -4.267926 4.267926\n-4.267926 4.267926 -0.000000\n-0.000000 -4.267926 -4.267926\nNa Ga H N F\n1 1 8 2 6\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.459242 0.639496 0.819748 H\n0.180253 0.360505 0.819748 H\n0.180253 0.360505 0.540758 H\n0.180253 0.639496 0.819748 H\n0.819748 0.639496 0.180253 H\n0.819748 0.360505 0.180253 H\n0.540758 0.360505 0.180253 H\n0.819748 0.639496 0.459242 H\n0.750001 0.500000 0.250000 N\n0.250000 0.500000 0.750001 N\n0.774569 0.549138 0.774569 F\n0.225431 0.000000 0.225431 F\n0.225431 0.450863 0.225431 F\n0.774569 0.000000 0.225431 F\n0.225431 0.000000 0.774569 F\n0.774570 0.000000 0.774570 F\n",
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"structure_string": "Ba1 Na2 Mg1 P2 O8\n1.0\n2.663495 -4.613308 -0.000000\n2.663495 4.613308 -0.000000\n-0.000000 0.000000 7.009164\nBa Na Mg P O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333332 0.666666 0.819014 Na\n0.666666 0.333332 0.180986 Na\n0.000000 0.000000 0.000000 Mg\n0.666666 0.333332 0.744202 P\n0.333332 0.666666 0.255798 P\n0.874764 0.231385 0.822295 O\n0.356620 0.125234 0.822295 O\n0.768612 0.643378 0.822295 O\n0.666666 0.333332 0.524884 O\n0.333332 0.666666 0.475116 O\n0.231386 0.356620 0.177704 O\n0.643378 0.874764 0.177704 O\n0.125234 0.768613 0.177704 O\n",
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"structure_string": "Li4 H20 S4 N8 O16\n1.0\n9.974600 0.000000 0.000000\n0.000000 8.871640 0.000000\n0.000000 0.000000 5.096617\nLi H S N O\n4 20 4 8 16\ndirect\n0.671125 0.563760 0.752038 Li\n0.328875 0.436240 0.252038 Li\n0.828875 0.063760 0.252038 Li\n0.171125 0.936240 0.752038 Li\n0.969230 0.209254 0.590528 H\n0.030770 0.790746 0.090528 H\n0.530770 0.709254 0.090528 H\n0.469230 0.290746 0.590528 H\n0.951834 0.233340 0.920375 H\n0.048166 0.766660 0.420374 H\n0.548166 0.733340 0.420374 H\n0.451834 0.266660 0.920375 H\n0.842091 0.313209 0.704435 H\n0.157909 0.686791 0.204435 H\n0.342091 0.186791 0.704435 H\n0.010874 0.468924 0.551616 H\n0.989126 0.531076 0.051615 H\n0.489126 0.968924 0.051615 H\n0.510874 0.031076 0.551616 H\n0.378939 0.885346 0.249974 H\n0.621061 0.114654 0.749975 H\n0.121061 0.385346 0.749975 H\n0.878939 0.614654 0.249974 H\n0.657909 0.813209 0.204435 H\n0.157045 0.131837 0.252967 S\n0.842955 0.868163 0.752967 S\n0.342955 0.631837 0.752967 S\n0.657045 0.368163 0.252967 S\n0.523152 0.080204 0.735594 N\n0.476848 0.919796 0.235593 N\n0.976848 0.580204 0.235593 N\n0.023152 0.419796 0.735594 N\n0.441667 0.215887 0.737232 N\n0.558333 0.784113 0.237232 N\n0.058333 0.715887 0.237232 N\n0.941667 0.284113 0.737232 N\n0.302578 0.493437 0.609800 O\n0.697422 0.506563 0.109800 O\n0.225087 0.265646 0.143611 O\n0.774913 0.734354 0.643612 O\n0.274913 0.765646 0.643612 O\n0.725087 0.234354 0.143611 O\n0.007788 0.152871 0.229885 O\n0.189366 0.114624 0.538550 O\n0.492212 0.652871 0.729885 O\n0.507788 0.347129 0.229885 O\n0.802578 0.006563 0.609800 O\n0.810634 0.885376 0.038549 O\n0.310634 0.614624 0.038549 O\n0.689367 0.385376 0.538550 O\n0.992212 0.847129 0.729885 O\n0.197422 0.993437 0.109800 O\n",
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"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.409213 -0.000101 -0.000063\n-1.704693 2.952625 -0.000307\n-0.000650 -0.004015 34.959528\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333409 0.666801 0.710746 Te\n0.666574 0.333183 0.037549 Te\n0.666755 0.333477 0.144727 Te\n0.333239 0.666529 0.602967 Te\n0.333313 0.666668 0.091066 Mo\n0.333352 0.666724 0.467009 Mo\n0.666665 0.333279 0.287909 Mo\n0.666693 0.333333 0.656931 W\n0.333373 0.666751 0.335016 Se\n0.333204 0.666470 0.240827 Se\n0.666662 0.333321 0.424104 S\n0.666761 0.333466 0.509901 S\n",
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"created_at": "2022-09-04T14:37:08.153611Z",
"updated_at": "2022-09-04T14:37:08.153627Z",
"structure_string": "Na8 Dy4 Mo4 P4 O32\n1.0\n6.575846 0.000000 2.082795\n2.064097 10.071400 4.905283\n0.009843 0.000936 11.391018\nNa Dy Mo P O\n8 4 4 4 32\ndirect\n0.836033 0.205772 0.602326 Na\n0.336032 0.102326 0.705772 Na\n0.355870 0.705772 0.102326 Na\n0.855870 0.602326 0.205772 Na\n0.144130 0.397674 0.794228 Na\n0.644130 0.294228 0.897674 Na\n0.163968 0.794228 0.397674 Na\n0.663968 0.897674 0.294228 Na\n0.750000 0.320430 0.179570 Dy\n0.250000 0.679570 0.820430 Dy\n0.250000 0.179570 0.320430 Dy\n0.750000 0.820430 0.679570 Dy\n0.821193 0.928808 0.928808 Mo\n0.678808 0.571193 0.571193 Mo\n0.178808 0.071192 0.071193 Mo\n0.321193 0.428808 0.428808 Mo\n0.750000 0.567761 0.932239 P\n0.250000 0.432239 0.067761 P\n0.250000 0.932239 0.567761 P\n0.750000 0.067761 0.432239 P\n0.418305 0.860052 0.654406 O\n0.667390 0.893137 0.850847 O\n0.807987 0.423142 0.939300 O\n0.231463 0.602493 0.361789 O\n0.332610 0.106863 0.149153 O\n0.268537 0.138211 0.897507 O\n0.195744 0.897507 0.138210 O\n0.192013 0.576859 0.060700 O\n0.768537 0.397508 0.638211 O\n0.067237 0.360052 0.154406 O\n0.411375 0.606863 0.649153 O\n0.081696 0.845594 0.639948 O\n0.170427 0.076859 0.560701 O\n0.695744 0.638211 0.397507 O\n0.088625 0.850847 0.893137 O\n0.918305 0.154406 0.360052 O\n0.731464 0.861789 0.102493 O\n0.829574 0.923141 0.439299 O\n0.588626 0.393137 0.350847 O\n0.911375 0.149153 0.106863 O\n0.567237 0.654406 0.860052 O\n0.692013 0.560701 0.076859 O\n0.932764 0.639949 0.845594 O\n0.304256 0.361790 0.602493 O\n0.804256 0.102493 0.861790 O\n0.307987 0.439300 0.923141 O\n0.167390 0.350847 0.393137 O\n0.670427 0.060701 0.576859 O\n0.329573 0.939300 0.423141 O\n0.581696 0.139948 0.345594 O\n0.432764 0.345594 0.139948 O\n0.832611 0.649154 0.606863 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Dy",
"Mo",
"P",
"O"
],
"chemical_system": "Dy-Mo-Na-O-P",
"density": 4.081166107267426,
"density_atomic": 0.06894984179410349,
"volume": 754.1714186274896,
"volume_molar": 8.734089307968516,
"formula_full": "Na8 Dy4 Mo4 P4 O32",
"formula_reduced": "Na2DyMoPO8",
"formula_anonymous": "ABCD2E8",
"energy_above_hull": 2.463529530769231,
"spacegroup": 73
}
]
}