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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 0.821065 0.514064 P\n0.178935 0.939340 0.985936 P\n0.151475 0.373104 0.437808 P\n0.626896 0.848525 0.062192 P\n0.848525 0.626896 0.562192 P\n0.373104 0.151475 0.937808 P\n0.249672 0.415745 0.734643 H\n0.584255 0.750328 0.765357 H\n0.750328 0.584255 0.265357 H\n0.415745 0.249672 0.234643 H\n0.564234 0.235877 0.696621 H\n0.764123 0.435766 0.803379 H\n0.435766 0.764123 0.303379 H\n0.235877 0.564234 0.196621 H\n0.262315 0.581289 0.647564 H\n0.418711 0.737685 0.852436 H\n0.737685 0.418711 0.352436 H\n0.581289 0.262315 0.147564 H\n0.457934 0.187532 0.687708 H\n0.812468 0.542066 0.812292 H\n0.542066 0.812468 0.312292 H\n0.187532 0.457934 0.187708 H\n0.662886 0.522969 0.597954 H\n0.477031 0.337114 0.902046 H\n0.337114 0.477031 0.402046 H\n0.522969 0.662886 0.097954 H\n0.510622 0.707374 0.597644 H\n0.292626 0.489378 0.902356 H\n0.489378 0.292626 0.402356 H\n0.707374 0.510622 0.097644 H\n0.622278 0.353184 0.622452 H\n0.646816 0.377722 0.877548 H\n0.377722 0.646816 0.377548 H\n0.353184 0.622278 0.122452 H\n0.530841 0.221508 0.583391 H\n0.778492 0.469159 0.916609 H\n0.469159 0.778492 0.416609 H\n0.221508 0.530841 0.083391 H\n0.284912 0.297246 0.668409 H\n0.702754 0.715088 0.831591 H\n0.715088 0.702754 0.331591 H\n0.297246 0.284912 0.168409 H\n0.318297 0.740470 0.617696 H\n0.259530 0.681703 0.882304 H\n0.681703 0.259530 0.382304 H\n0.740470 0.318297 0.117696 H\n0.241037 0.435419 0.609853 H\n0.564581 0.758963 0.890147 H\n0.758963 0.564581 0.390147 H\n0.435419 0.241037 0.109853 H\n0.381510 0.653192 0.621093 C\n0.346808 0.618490 0.878907 C\n0.618490 0.346808 0.378907 C\n0.653192 0.381510 0.121093 C\n0.576200 0.530012 0.608850 C\n0.469988 0.423800 0.891150 C\n0.423800 0.469988 0.391150 C\n0.530012 0.576200 0.108850 C\n0.289239 0.379096 0.667442 C\n0.620904 0.710761 0.832558 C\n0.710761 0.620904 0.332558 C\n0.379096 0.289239 0.167442 C\n0.436656 0.449924 0.638237 C\n0.550076 0.563344 0.861763 C\n0.563344 0.550076 0.361763 C\n0.449924 0.436656 0.138237 C\n0.495464 0.245376 0.655097 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 O\n0.147865 0.494165 0.423717 O\n0.505835 0.852135 0.076283 O\n0.839080 0.146740 0.489173 O\n0.853260 0.160920 0.010827 O\n0.160920 0.853260 0.510827 O\n0.146740 0.839080 0.989173 O\n0.903938 0.282125 0.545083 O\n0.717875 0.096062 0.954917 O\n0.096062 0.717875 0.454917 O\n0.282125 0.903938 0.045083 O\n0.966620 0.217786 0.382335 O\n0.782214 0.033380 0.117665 O\n0.033380 0.782214 0.617665 O\n0.217786 0.966620 0.882335 O\n0.505918 0.855200 0.594009 O\n0.144800 0.494082 0.905991 O\n0.494082 0.144800 0.405991 O\n0.855200 0.505918 0.094009 O\n0.300883 0.925193 0.565456 O\n0.074807 0.699117 0.934544 O\n0.699117 0.074807 0.434544 O\n0.925193 0.300883 0.065456 O\n0.093813 0.357218 0.357031 O\n0.642782 0.906187 0.142969 O\n0.906187 0.642782 0.642969 O\n0.357218 0.093813 0.857031 O\n0.226105 0.971927 0.367032 O\n0.028073 0.773895 0.132968 O\n0.773895 0.028073 0.632968 O\n0.971927 0.226105 0.867032 O\n0.174094 0.155409 0.259826 O\n0.844591 0.825906 0.240174 O\n0.825906 0.844591 0.740174 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",
"nsites": 182,
"nelements": 7,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O-P",
"density": 1.9324868563722095,
"density_atomic": 0.08299809889591009,
"volume": 2192.8213106212297,
"volume_molar": 7.255757469279521,
"formula_full": "Al16 P16 H44 C28 N8 O66 F4",
"formula_reduced": "Al8P8H22C14N4O33F2",
"formula_anonymous": "A2B4C8D8E14F22G33",
"energy": -1272.33528819,
"energy_per_atom": -6.990853231813187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1225.14528819,
"band_gap": 0.6758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0371031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.270000Z",
"spacegroup": 15
},
{
"id": "mp-1235631",
"created_at": "2022-09-04T14:46:42.834909Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.894985 0.000000 0.000000\n0.000000 4.022411 0.133837\n0.000000 0.440627 13.047663\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.428506 0.758995 Ba\n0.500000 0.570140 0.219629 Sr\n0.500000 0.860675 0.928276 Li\n0.500000 0.497391 0.485141 Nd\n0.000000 0.192155 0.024409 Tl\n0.000000 0.971184 0.607745 Cu\n0.000000 0.023597 0.359520 Cu\n0.500000 0.970553 0.613643 O\n0.000000 0.470650 0.609442 O\n0.500000 0.020778 0.376281 O\n0.000000 0.520563 0.369103 O\n0.000000 0.976424 0.863929 O\n0.000000 0.013302 0.185328 O\n0.500000 0.481751 0.015226 O\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.665226800481723,
"density_atomic": 0.06856324083163767,
"volume": 204.19104800454343,
"volume_molar": 8.783337378680555,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -84.91931696,
"energy_per_atom": -6.065665497142858,
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"total_magnetization": 1.09e-05,
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"updated_at": "2021-11-28T01:37:50.294000Z",
"spacegroup": 6
},
{
"id": "mp-1198643",
"created_at": "2022-09-04T14:46:38.264274Z",
"structure_string": "Zn4 H48 C12 Se4 S12 N24 O16\n1.0\n7.985730 0.000000 0.000000\n0.000000 11.453378 0.000000\n0.000000 0.000000 15.984837\nZn H C Se S N O\n4 48 12 4 12 24 16\ndirect\n0.661095 0.937380 0.921226 Zn\n0.338905 0.062620 0.421226 Zn\n0.661095 0.562620 0.421226 Zn\n0.338905 0.437380 0.921226 Zn\n0.306048 0.149669 0.721452 H\n0.693952 0.850331 0.221452 H\n0.306048 0.350331 0.221452 H\n0.693952 0.649669 0.721452 H\n0.163706 0.034801 0.708983 H\n0.836294 0.965199 0.208983 H\n0.163706 0.465199 0.208983 H\n0.836294 0.534801 0.708983 H\n0.203056 0.857700 0.778260 H\n0.796944 0.142300 0.278260 H\n0.203056 0.642300 0.278260 H\n0.796944 0.357700 0.778260 H\n0.351211 0.853944 0.860975 H\n0.648789 0.146056 0.360975 H\n0.351211 0.646056 0.360975 H\n0.648789 0.353944 0.860975 H\n0.920801 0.087226 0.856732 H\n0.079199 0.912774 0.356732 H\n0.920801 0.412774 0.356732 H\n0.079199 0.587226 0.856732 H\n0.024808 0.218661 0.876262 H\n0.975192 0.781339 0.376262 H\n0.024808 0.281339 0.376262 H\n0.975192 0.718661 0.876262 H\n0.977174 0.215349 0.095793 H\n0.022826 0.784651 0.595793 H\n0.977174 0.284651 0.595793 H\n0.022826 0.715349 0.095793 H\n0.061406 0.288779 0.009691 H\n0.938594 0.711221 0.509691 H\n0.061406 0.211221 0.509691 H\n0.938594 0.788779 0.009691 H\n0.281403 0.880544 0.183884 H\n0.718597 0.119456 0.683884 H\n0.281403 0.619456 0.683884 H\n0.718597 0.380544 0.183884 H\n0.398230 0.755142 0.155637 H\n0.601770 0.244858 0.655637 H\n0.398230 0.744858 0.655637 H\n0.601770 0.255142 0.155637 H\n0.400750 0.035276 0.002271 H\n0.599250 0.964724 0.502271 H\n0.400750 0.464724 0.502271 H\n0.599250 0.535276 0.002271 H\n0.314814 0.048647 0.101727 H\n0.685186 0.951353 0.601727 H\n0.314814 0.451353 0.601727 H\n0.685186 0.548647 0.101727 H\n0.349132 0.005357 0.794757 C\n0.650868 0.994643 0.294757 C\n0.349132 0.494643 0.294757 C\n0.650868 0.505357 0.794757 C\n0.932756 0.138223 0.980892 C\n0.067244 0.861777 0.480892 C\n0.932756 0.361777 0.480892 C\n0.067244 0.638223 0.980892 C\n0.398981 0.884624 0.069296 C\n0.601019 0.115376 0.569296 C\n0.398981 0.615376 0.569296 C\n0.601019 0.384624 0.069296 C\n0.851311 0.873533 0.747351 Se\n0.148689 0.126467 0.247351 Se\n0.851311 0.626467 0.247351 Se\n0.148689 0.373533 0.747351 Se\n0.503258 0.077181 0.851347 S\n0.496742 0.922819 0.351347 S\n0.503258 0.422819 0.351347 S\n0.496742 0.577181 0.851347 S\n0.827475 0.021578 0.025182 S\n0.172525 0.978422 0.525182 S\n0.827475 0.478422 0.525182 S\n0.172525 0.521578 0.025182 S\n0.509576 0.799505 0.998376 S\n0.490424 0.200495 0.498376 S\n0.509576 0.700495 0.498376 S\n0.490424 0.299505 0.998376 S\n0.273390 0.065124 0.733868 N\n0.726610 0.934876 0.233868 N\n0.273390 0.434876 0.233868 N\n0.726610 0.565124 0.733868 N\n0.301776 0.895949 0.810547 N\n0.698224 0.104051 0.310547 N\n0.301776 0.604051 0.310547 N\n0.698224 0.395949 0.810547 N\n0.954075 0.150418 0.898737 N\n0.045925 0.849582 0.398737 N\n0.954075 0.349582 0.398737 N\n0.045925 0.650418 0.898737 N\n0.995168 0.219702 0.032422 N\n0.004832 0.780298 0.532422 N\n0.995168 0.280298 0.532422 N\n0.004832 0.719702 0.032422 N\n0.351946 0.834800 0.140975 N\n0.648054 0.165200 0.640975 N\n0.351946 0.665200 0.640975 N\n0.648054 0.334800 0.140975 N\n0.354111 0.994900 0.053960 N\n0.645889 0.005100 0.553960 N\n0.354111 0.505100 0.553960 N\n0.645889 0.494900 0.053960 N\n0.820075 0.841008 0.851185 O\n0.179925 0.158992 0.351185 O\n0.820075 0.658992 0.351185 O\n0.179925 0.341008 0.851185 O\n0.024682 0.800995 0.719627 O\n0.975318 0.199005 0.219627 O\n0.024682 0.699005 0.219627 O\n0.975318 0.300995 0.719627 O\n0.881896 0.017370 0.739085 O\n0.118104 0.982630 0.239085 O\n0.881896 0.482630 0.239085 O\n0.118104 0.517370 0.739085 O\n0.687086 0.828813 0.691671 O\n0.312914 0.171187 0.191671 O\n0.687086 0.671187 0.191671 O\n0.312914 0.328813 0.691671 O\n",
"nsites": 120,
"nelements": 7,
"elements": [
"Zn",
"H",
"C",
"Se",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Se-Zn",
"density": 1.9841059995861605,
"density_atomic": 0.08207763183855173,
"volume": 1462.030486406361,
"volume_molar": 7.337127820458644,
"formula_full": "Zn4 H48 C12 Se4 S12 N24 O16",
"formula_reduced": "ZnH12C3SeS3(N3O2)2",
"formula_anonymous": "ABC3D3E4F6G12",
"energy": -694.70576109,
"energy_per_atom": -5.78921467575,
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"energy_uncorrected": -669.01376109,
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"total_magnetization": 0.000984,
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"updated_at": "2021-11-28T01:37:40.405000Z",
"spacegroup": 29
},
{
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},
{
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"structure_string": "H32 Os2 C8 S8 Br16 N16 O6\n1.0\n6.187998 -7.190590 0.000000\n6.187998 7.190590 0.000000\n0.000000 0.000000 17.368112\nH Os C S Br N O\n32 2 8 8 16 16 6\ndirect\n0.380796 0.107115 0.168017 H\n0.107115 0.380796 0.831983 H\n0.380796 0.107115 0.331983 H\n0.107115 0.380796 0.668017 H\n0.619204 0.892885 0.831983 H\n0.892885 0.619204 0.168017 H\n0.619204 0.892885 0.668017 H\n0.892885 0.619204 0.331983 H\n0.365978 0.934319 0.120652 H\n0.934319 0.365978 0.879348 H\n0.365978 0.934319 0.379348 H\n0.934319 0.365978 0.620652 H\n0.634022 0.065681 0.879348 H\n0.065681 0.634022 0.120652 H\n0.634022 0.065681 0.620652 H\n0.065681 0.634022 0.379348 H\n0.283152 0.066672 0.938524 H\n0.066672 0.283152 0.061476 H\n0.283152 0.066672 0.561476 H\n0.066672 0.283152 0.438524 H\n0.716848 0.933328 0.061476 H\n0.933328 0.716848 0.938524 H\n0.716848 0.933328 0.438524 H\n0.933328 0.716848 0.561476 H\n0.313046 0.914637 0.991069 H\n0.914637 0.313046 0.008931 H\n0.313046 0.914637 0.508931 H\n0.914637 0.313046 0.491069 H\n0.686954 0.085363 0.008931 H\n0.085363 0.686954 0.991069 H\n0.686954 0.085363 0.491069 H\n0.085363 0.686954 0.508931 H\n0.154089 0.845911 0.750000 Os\n0.845911 0.154089 0.250000 Os\n0.336138 0.098940 0.052128 C\n0.098940 0.336138 0.947872 C\n0.336138 0.098940 0.447872 C\n0.098940 0.336138 0.552128 C\n0.663862 0.901060 0.947872 C\n0.901060 0.663862 0.052128 C\n0.663862 0.901060 0.552128 C\n0.901060 0.663862 0.447872 C\n0.332466 0.286583 0.055393 S\n0.286583 0.332466 0.944607 S\n0.332466 0.286583 0.444607 S\n0.286583 0.332466 0.555393 S\n0.667534 0.713417 0.944607 S\n0.713417 0.667534 0.055393 S\n0.667534 0.713417 0.555393 S\n0.713417 0.667534 0.444607 S\n0.029416 0.970584 0.649289 Br\n0.970584 0.029416 0.350711 Br\n0.029416 0.970584 0.850711 Br\n0.970584 0.029416 0.149289 Br\n0.350525 0.049994 0.750000 Br\n0.049994 0.350525 0.250000 Br\n0.649475 0.950006 0.250000 Br\n0.950006 0.649475 0.750000 Br\n0.275689 0.724311 0.850742 Br\n0.724311 0.275689 0.149258 Br\n0.275689 0.724311 0.649258 Br\n0.724311 0.275689 0.350742 Br\n0.307284 0.692716 0.078456 Br\n0.692716 0.307284 0.921544 Br\n0.307284 0.692716 0.421544 Br\n0.692716 0.307284 0.578456 Br\n0.368115 0.043624 0.118172 N\n0.043624 0.368115 0.881828 N\n0.368115 0.043624 0.381828 N\n0.043624 0.368115 0.618172 N\n0.631885 0.956376 0.881828 N\n0.956376 0.631885 0.118172 N\n0.631885 0.956376 0.618172 N\n0.956376 0.631885 0.381828 N\n0.313110 0.022873 0.988424 N\n0.022873 0.313110 0.011576 N\n0.313110 0.022873 0.511576 N\n0.022873 0.313110 0.488424 N\n0.686890 0.977127 0.011576 N\n0.977127 0.686890 0.988424 N\n0.686890 0.977127 0.488424 N\n0.977127 0.686890 0.511576 N\n0.385239 0.213526 0.250000 O\n0.213526 0.385239 0.750000 O\n0.614761 0.786474 0.750000 O\n0.786474 0.614761 0.250000 O\n0.472402 0.527598 0.250000 O\n0.527598 0.472402 0.750000 O\n",
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{
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"updated_at": "2021-11-28T01:35:45.026000Z",
"spacegroup": 148
},
{
"id": "mp-1197294",
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"structure_string": "Al8 Si8 P8 H72 C24 N8 Cl48\n1.0\n0.000000 -13.321522 0.000000\n-14.560164 0.000000 7.095609\n-0.040760 0.000000 -16.889159\nAl Si P H C N Cl\n8 8 8 72 24 8 48\ndirect\n0.410224 0.376455 0.114335 Al\n0.910224 0.623545 0.385665 Al\n0.589776 0.623545 0.885665 Al\n0.089776 0.376455 0.614335 Al\n0.406815 0.861947 0.626373 Al\n0.906815 0.138053 0.873627 Al\n0.593185 0.138053 0.373627 Al\n0.093185 0.861947 0.126373 Al\n0.341985 0.157601 0.021068 Si\n0.841985 0.842399 0.478932 Si\n0.658015 0.842399 0.978932 Si\n0.158015 0.157601 0.521068 Si\n0.344338 0.780479 0.415584 Si\n0.844338 0.219521 0.084416 Si\n0.655662 0.219521 0.584416 Si\n0.155662 0.780479 0.915584 Si\n0.438098 0.250181 0.919546 P\n0.938098 0.749819 0.580454 P\n0.561902 0.749819 0.080454 P\n0.061902 0.250181 0.419546 P\n0.438049 0.663364 0.492678 P\n0.938049 0.336636 0.007322 P\n0.561951 0.336636 0.507322 P\n0.061951 0.663364 0.992678 P\n0.287909 0.005018 0.919283 H\n0.787909 0.994982 0.580717 H\n0.712091 0.994982 0.080717 H\n0.212091 0.005018 0.419283 H\n0.309621 0.067381 0.857792 H\n0.809621 0.932619 0.642208 H\n0.690379 0.932619 0.142208 H\n0.190379 0.067381 0.357792 H\n0.412788 0.020767 0.892488 H\n0.912788 0.979233 0.607512 H\n0.587212 0.979233 0.107512 H\n0.087212 0.020767 0.392488 H\n0.205415 0.250199 0.123083 H\n0.705415 0.749801 0.376917 H\n0.794585 0.749801 0.876917 H\n0.294585 0.250199 0.623083 H\n0.171261 0.214565 0.010293 H\n0.671261 0.785435 0.489707 H\n0.828739 0.785435 0.989707 H\n0.328739 0.214565 0.510293 H\n0.169084 0.134395 0.055730 H\n0.669084 0.865605 0.444270 H\n0.830916 0.865605 0.944270 H\n0.330916 0.134395 0.555730 H\n0.427088 0.189959 0.163900 H\n0.927088 0.810041 0.336100 H\n0.572912 0.810041 0.836100 H\n0.072912 0.189959 0.663900 H\n0.373398 0.078528 0.113000 H\n0.873398 0.921472 0.387000 H\n0.626602 0.921472 0.887000 H\n0.126602 0.078528 0.613000 H\n0.489258 0.100891 0.073182 H\n0.989258 0.899109 0.426818 H\n0.510742 0.899109 0.926818 H\n0.010742 0.100891 0.573182 H\n0.317211 0.613302 0.313428 H\n0.817211 0.386698 0.186572 H\n0.682789 0.386698 0.686572 H\n0.182789 0.613302 0.813428 H\n0.306021 0.686859 0.261802 H\n0.806021 0.313141 0.238198 H\n0.693979 0.313141 0.738198 H\n0.193979 0.686859 0.761802 H\n0.427183 0.656407 0.283741 H\n0.927183 0.343593 0.216259 H\n0.572817 0.343593 0.716259 H\n0.072817 0.656407 0.783741 H\n0.490312 0.852415 0.377963 H\n0.990312 0.147585 0.122037 H\n0.509688 0.147585 0.622037 H\n0.009688 0.852415 0.877963 H\n0.373555 0.890461 0.354977 H\n0.873555 0.109539 0.145023 H\n0.626445 0.109539 0.645023 H\n0.126445 0.890461 0.854977 H\n0.418875 0.936964 0.465205 H\n0.918875 0.063036 0.034795 H\n0.581125 0.063036 0.534795 H\n0.081125 0.936964 0.965205 H\n0.200959 0.874246 0.505589 H\n0.700959 0.125754 0.994411 H\n0.799041 0.125754 0.494411 H\n0.299041 0.874246 0.005589 H\n0.168619 0.809083 0.392210 H\n0.668619 0.190917 0.107790 H\n0.831381 0.190917 0.607790 H\n0.331381 0.809083 0.892210 H\n0.175593 0.753926 0.462560 H\n0.675593 0.246074 0.037440 H\n0.824407 0.246074 0.537440 H\n0.324407 0.753926 0.962560 H\n0.339414 0.054415 0.912007 C\n0.839414 0.945585 0.587993 C\n0.660586 0.945585 0.087993 C\n0.160586 0.054415 0.412007 C\n0.209807 0.193931 0.056440 C\n0.709807 0.806069 0.443560 C\n0.790193 0.806069 0.943560 C\n0.290193 0.193931 0.556440 C\n0.415596 0.130129 0.100410 C\n0.915596 0.869871 0.399590 C\n0.584404 0.869871 0.899590 C\n0.084404 0.130129 0.600410 C\n0.350676 0.673627 0.309940 C\n0.850676 0.326373 0.190060 C\n0.649324 0.326373 0.690060 C\n0.149324 0.673627 0.809940 C\n0.413980 0.874041 0.403206 C\n0.913980 0.125959 0.096794 C\n0.586020 0.125959 0.596794 C\n0.086020 0.874041 0.903206 C\n0.209832 0.807594 0.448075 C\n0.709832 0.192406 0.051925 C\n0.790168 0.192406 0.551925 C\n0.290168 0.807594 0.948075 C\n0.407691 0.255384 0.012225 N\n0.907691 0.744616 0.487775 N\n0.592309 0.744616 0.987775 N\n0.092309 0.255384 0.512225 N\n0.407704 0.762930 0.505914 N\n0.907704 0.237070 0.994086 N\n0.592296 0.237070 0.494086 N\n0.092296 0.762930 0.005914 N\n0.559037 0.431555 0.147246 Cl\n0.059037 0.568445 0.352754 Cl\n0.440963 0.568445 0.852754 Cl\n0.940963 0.431555 0.647246 Cl\n0.349827 0.367399 0.228219 Cl\n0.849827 0.632601 0.271781 Cl\n0.650173 0.632601 0.771781 Cl\n0.150173 0.367399 0.728219 Cl\n0.314813 0.463595 0.080823 Cl\n0.814813 0.536405 0.419177 Cl\n0.685187 0.536405 0.919177 Cl\n0.185187 0.463595 0.580823 Cl\n0.514897 0.358258 0.926208 Cl\n0.014897 0.641742 0.573792 Cl\n0.485103 0.641742 0.073792 Cl\n0.985103 0.358258 0.426208 Cl\n0.321467 0.241042 0.840770 Cl\n0.821467 0.758958 0.659230 Cl\n0.678533 0.758958 0.159230 Cl\n0.178533 0.241042 0.340770 Cl\n0.525539 0.144393 0.845639 Cl\n0.025539 0.855607 0.654361 Cl\n0.474461 0.855607 0.154361 Cl\n0.974461 0.144393 0.345639 Cl\n0.337596 0.983613 0.630640 Cl\n0.837596 0.016387 0.869360 Cl\n0.662404 0.016387 0.369360 Cl\n0.162404 0.983613 0.130640 Cl\n0.557273 0.896535 0.675065 Cl\n0.057273 0.103465 0.824935 Cl\n0.442727 0.103465 0.324935 Cl\n0.942727 0.896535 0.175065 Cl\n0.317022 0.815337 0.704748 Cl\n0.817022 0.184663 0.795252 Cl\n0.682978 0.184663 0.295252 Cl\n0.182978 0.815337 0.204748 Cl\n0.531028 0.594698 0.392583 Cl\n0.031028 0.405302 0.107417 Cl\n0.468972 0.405302 0.607417 Cl\n0.968972 0.594698 0.892583 Cl\n0.321731 0.577962 0.471945 Cl\n0.821731 0.422038 0.028055 Cl\n0.678269 0.422038 0.528055 Cl\n0.178269 0.577962 0.971945 Cl\n0.509836 0.660941 0.595107 Cl\n0.009836 0.339059 0.904893 Cl\n0.490164 0.339059 0.404893 Cl\n0.990164 0.660941 0.095107 Cl\n",
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"elements": [
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],
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"volume_molar": 11.222170217854213,
"formula_full": "Al8 Si8 P8 H72 C24 N8 Cl48",
"formula_reduced": "AlSiPH9C3NCl6",
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"energy": -871.0751025,
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"updated_at": "2021-11-28T01:36:44.031000Z",
"spacegroup": 14
}
]
}