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{
"id": "mp-1229326",
"created_at": "2022-09-04T14:46:03.597379Z",
"structure_string": "Al16 P16 H44 C28 N8 O66 F4\n1.0\n10.878961 7.010084 -1.683873\n10.878961 -7.010084 -1.683873\n-0.009952 0.000000 -14.375272\nAl P H C N O F\n16 16 44 28 8 66 4\ndirect\n0.958051 0.365125 0.590676 Al\n0.634875 0.041949 0.909324 Al\n0.041949 0.634875 0.409324 Al\n0.365125 0.958051 0.090676 Al\n0.352577 0.137329 0.440837 Al\n0.862671 0.647423 0.059163 Al\n0.647423 0.862671 0.559163 Al\n0.137329 0.352577 0.940837 Al\n0.184509 0.984430 0.491036 Al\n0.015570 0.815491 0.008964 Al\n0.815491 0.015570 0.508964 Al\n0.984430 0.184509 0.991036 Al\n0.052104 0.267893 0.303418 Al\n0.732107 0.947896 0.196582 Al\n0.947896 0.732107 0.696582 Al\n0.267893 0.052104 0.803418 Al\n0.271950 0.043760 0.294692 P\n0.956240 0.728050 0.205308 P\n0.728050 0.956240 0.705308 P\n0.043760 0.271950 0.794692 P\n0.387296 0.956072 0.606060 P\n0.043928 0.612704 0.893940 P\n0.612704 0.043928 0.393940 P\n0.956072 0.387296 0.106060 P\n0.939340 0.178935 0.485936 P\n0.821065 0.060660 0.014064 P\n0.060660 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C\n0.754624 0.504536 0.844903 C\n0.504536 0.754624 0.344903 C\n0.245376 0.495464 0.155097 C\n0.551896 0.436671 0.623215 C\n0.563329 0.448104 0.876785 C\n0.448104 0.563329 0.376785 C\n0.436671 0.551896 0.123215 C\n0.351982 0.563471 0.636548 C\n0.436529 0.648018 0.863452 C\n0.648018 0.436529 0.363452 C\n0.563471 0.351982 0.136548 C\n0.408315 0.361253 0.653353 N\n0.638747 0.591685 0.846647 N\n0.591685 0.638747 0.346647 N\n0.361253 0.408315 0.153353 N\n0.492181 0.636899 0.607480 N\n0.363101 0.507819 0.892520 N\n0.507819 0.363101 0.392520 N\n0.636899 0.492181 0.107480 N\n0.392955 0.065476 0.555311 O\n0.934524 0.607045 0.944689 O\n0.607045 0.934524 0.444689 O\n0.065476 0.392955 0.055311 O\n0.278046 0.290436 0.436527 O\n0.709564 0.721954 0.063473 O\n0.721954 0.709564 0.563473 O\n0.290436 0.278046 0.936527 O\n0.087937 0.359487 0.533557 O\n0.640513 0.912063 0.966443 O\n0.912063 0.640513 0.466443 O\n0.359487 0.087937 0.033557 O\n0.852135 0.505835 0.576283 O\n0.494165 0.147865 0.923717 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O\n0.155409 0.174094 0.759826 O\n0.970789 0.353333 0.212104 O\n0.646667 0.029211 0.287896 O\n0.029211 0.646667 0.787896 O\n0.353333 0.970789 0.712104 O\n0.042870 0.079416 0.525374 O\n0.920584 0.957130 0.974626 O\n0.957130 0.920584 0.474626 O\n0.079416 0.042870 0.025374 O\n0.361273 0.070533 0.335497 O\n0.929467 0.638727 0.164503 O\n0.638727 0.929467 0.664503 O\n0.070533 0.361273 0.835497 O\n0.973253 0.330625 0.710317 O\n0.669375 0.026747 0.789683 O\n0.026747 0.669375 0.289683 O\n0.330625 0.973253 0.210317 O\n0.912717 0.087283 0.750000 O\n0.087283 0.912717 0.250000 O\n0.213187 0.123538 0.473367 F\n0.876462 0.786813 0.026633 F\n0.786813 0.876462 0.526633 F\n0.123538 0.213187 0.973367 F\n",
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"nelements": 7,
"elements": [
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"P",
"H",
"C",
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],
"chemical_system": "Al-C-F-H-N-O-P",
"density": 1.9324868563722095,
"density_atomic": 0.08299809889591009,
"volume": 2192.8213106212297,
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"formula_full": "Al16 P16 H44 C28 N8 O66 F4",
"formula_reduced": "Al8P8H22C14N4O33F2",
"formula_anonymous": "A2B4C8D8E14F22G33",
"energy": -1272.33528819,
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"updated_at": "2021-11-28T01:37:20.270000Z",
"spacegroup": 15
},
{
"id": "mp-700127",
"created_at": "2022-09-04T14:44:06.907951Z",
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"formula_full": "Pr10 Mo64 O108",
"formula_reduced": "Pr5(Mo16O27)2",
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"updated_at": "2021-11-28T01:36:28.395000Z",
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},
{
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0.605084 Cu\n0.895129 0.006454 0.894918 Cu\n0.604872 0.493547 0.894918 Cu\n0.604871 0.006454 0.605084 Cu\n0.895129 0.894918 0.006454 Cu\n0.895130 0.605084 0.493546 Cu\n0.604872 0.894918 0.493547 Cu\n0.604871 0.605084 0.006454 Cu\n0.006740 0.894963 0.894963 Cu\n0.493249 0.894921 0.605079 Cu\n0.493249 0.605079 0.894921 Cu\n0.006743 0.605045 0.605045 Cu\n0.044032 0.635556 0.456058 Cu\n0.044032 0.864442 0.043942 Cu\n0.455972 0.635549 0.043941 Cu\n0.455969 0.864447 0.456061 Cu\n0.044032 0.043942 0.864442 Cu\n0.044032 0.456058 0.635556 Cu\n0.455972 0.043941 0.635549 Cu\n0.455969 0.456061 0.864447 Cu\n0.864497 0.043977 0.043977 Cu\n0.635505 0.043977 0.456021 Cu\n0.635505 0.456021 0.043977 Cu\n0.864495 0.456023 0.456023 Cu\n0.956179 0.364588 0.543790 Cu\n0.956180 0.135413 0.956210 Cu\n0.543820 0.364587 0.956210 Cu\n0.543824 0.135409 0.543793 Cu\n0.956180 0.956210 0.135413 Cu\n0.956179 0.543790 0.364588 Cu\n0.543820 0.956210 0.364587 Cu\n0.543824 0.543793 0.135409 Cu\n0.135407 0.956065 0.956065 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"elements": [
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"updated_at": "2021-11-28T01:38:45.985000Z",
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},
{
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{
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"created_at": "2022-09-04T14:43:18.033995Z",
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0.294795 0.498773 Mo\n0.214821 0.205418 0.001350 Mo\n0.217013 0.205205 0.501227 Mo\n0.782987 0.705205 0.998773 Mo\n0.214135 0.306915 0.248626 Mo\n0.714135 0.193085 0.751374 Mo\n0.285179 0.794582 0.501350 Mo\n0.785179 0.705418 0.498650 Mo\n0.715439 0.220362 0.251309 Mo\n0.285865 0.693085 0.748626 Mo\n0.187638 0.995146 0.557777 P\n0.029152 0.774445 0.376863 P\n0.461605 0.246385 0.374592 P\n0.687638 0.504854 0.442223 P\n0.812362 0.495146 0.942223 P\n0.464253 0.241167 0.625533 P\n0.467240 0.270907 0.124687 P\n0.178563 0.491580 0.730953 P\n0.964253 0.258833 0.374467 P\n0.321437 0.508420 0.230953 P\n0.529152 0.725555 0.623137 P\n0.038395 0.753615 0.874592 P\n0.678563 0.008420 0.269047 P\n0.470848 0.225555 0.876863 P\n0.967240 0.229093 0.875313 P\n0.035747 0.758833 0.125533 P\n0.312362 0.004854 0.057777 P\n0.532760 0.770907 0.375313 P\n0.032760 0.729093 0.624687 P\n0.535747 0.741167 0.874467 P\n0.821437 0.991580 0.769047 P\n0.970848 0.274445 0.123137 P\n0.538395 0.746385 0.125408 P\n0.961605 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"elements": [
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"density": 3.675849729936488,
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"formula_full": "Ba12 Li8 Mo16 P24 Cl8 O112",
"formula_reduced": "Ba3Li2Mo4P6(ClO14)2",
"formula_anonymous": "A2B2C3D4E6F28",
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"updated_at": "2021-11-28T01:36:13.407000Z",
"spacegroup": 19
},
{
"id": "mp-1229316",
"created_at": "2022-09-04T14:39:26.911628Z",
"structure_string": "Ca33 In4 P28 Pb3 O112\n1.0\n-5.268202 -9.117500 0.004876\n10.571411 -0.020212 0.010733\n5.317344 -3.081033 25.235771\nCa In P Pb O\n33 4 28 3 112\ndirect\n0.809854 0.643856 0.100944 Ca\n0.309280 0.643109 0.600611 Ca\n0.832800 0.090075 0.101011 Ca\n0.333794 0.089815 0.600620 Ca\n0.257357 0.066144 0.101045 Ca\n0.758116 0.066519 0.600788 Ca\n0.507023 0.591244 0.349644 Ca\n0.007112 0.591152 0.849361 Ca\n0.083641 0.142790 0.350249 Ca\n0.583852 0.142967 0.850146 Ca\n0.059121 0.565910 0.350420 Ca\n0.559057 0.566056 0.849569 Ca\n0.681038 0.346219 0.400682 Ca\n0.180234 0.345388 0.900422 Ca\n0.665619 0.918670 0.400736 Ca\n0.166460 0.918593 0.900492 Ca\n0.251319 0.932764 0.400802 Ca\n0.752668 0.933895 0.900360 Ca\n0.001416 0.417302 0.152076 Ca\n0.501828 0.417213 0.651803 Ca\n0.416007 0.847480 0.151455 Ca\n0.916347 0.847482 0.651281 Ca\n0.430830 0.432536 0.152023 Ca\n0.931292 0.433205 0.651131 Ca\n0.309281 0.041599 0.242158 Ca\n0.809530 0.041956 0.741886 Ca\n0.732243 0.448449 0.242063 Ca\n0.232115 0.448284 0.741893 Ca\n0.716212 0.025472 0.242040 Ca\n0.216026 0.025493 0.741985 Ca\n0.966355 0.949417 0.492278 Ca\n0.466431 0.949377 0.992510 Ca\n0.982184 0.541439 0.492229 Ca\n0.249125 0.498554 0.252147 In\n0.749342 0.498718 0.751988 In\n0.999556 0.998806 0.002222 In\n0.499318 0.998443 0.502171 In\n0.389725 0.812271 0.299819 P\n0.889747 0.812677 0.799568 P\n0.422904 0.310595 0.299882 P\n0.922924 0.310709 0.799744 P\n0.887657 0.277308 0.300056 P\n0.387576 0.277412 0.799854 P\n0.639583 0.813982 0.051262 P\n0.137858 0.810414 0.550065 P\n0.167428 0.303698 0.052759 P\n0.674391 0.308966 0.551134 P\n0.141428 0.782550 0.051595 P\n0.641560 0.782605 0.551531 P\n0.321489 0.679696 0.453959 P\n0.828414 0.682900 0.952740 P\n0.350801 0.216299 0.453780 P\n0.850725 0.216293 0.953671 P\n0.867328 0.190597 0.454734 P\n0.366796 0.188356 0.953755 P\n0.617445 0.721985 0.204987 P\n0.117415 0.722098 0.704770 P\n0.104249 0.177253 0.205439 P\n0.604606 0.177817 0.705098 P\n0.072926 0.690328 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"elements": [
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],
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"formula_full": "Ca33 In4 P28 Pb3 O112",
"formula_reduced": "Ca33In4P28Pb3O112",
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"energy": -1361.61110505,
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"updated_at": "2021-11-28T01:34:23.786000Z",
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}
]
}