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{
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{
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{
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{
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"structure_string": "Zn6 P8 H56 C16 N4 O24\n1.0\n0.000000 8.144732 16.444400\n4.703327 0.000000 16.444400\n4.703327 8.144732 0.000000\nZn P H C N O\n6 8 56 16 4 24\ndirect\n0.614078 0.614078 0.885922 Zn\n0.885922 0.885922 0.614078 Zn\n0.635922 0.635922 0.364078 Zn\n0.364078 0.364078 0.635922 Zn\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.416011 0.718998 0.725685 P\n0.139306 0.725685 0.718998 P\n0.725685 0.139306 0.416011 P\n0.718998 0.416011 0.139306 P\n0.833989 0.531002 0.524315 P\n0.110694 0.524315 0.531002 P\n0.524315 0.110694 0.833989 P\n0.531002 0.833989 0.110694 P\n0.238069 0.866464 0.815658 H\n0.079808 0.815658 0.866464 H\n0.815658 0.079808 0.238069 H\n0.866464 0.238069 0.079808 H\n0.011931 0.383536 0.434342 H\n0.170192 0.434342 0.383536 H\n0.434342 0.170192 0.011931 H\n0.383536 0.011931 0.170192 H\n0.639647 0.341997 0.971082 H\n0.047274 0.971082 0.341997 H\n0.971082 0.047274 0.639647 H\n0.341997 0.639647 0.047274 H\n0.610353 0.908003 0.278918 H\n0.202726 0.278918 0.908003 H\n0.278918 0.202726 0.610353 H\n0.908003 0.610353 0.202726 H\n0.702572 0.192118 0.888603 H\n0.216708 0.888603 0.192118 H\n0.888603 0.216708 0.702572 H\n0.192118 0.702572 0.216708 H\n0.547428 0.057882 0.361397 H\n0.033292 0.361397 0.057882 H\n0.361397 0.033292 0.547428 H\n0.057882 0.547428 0.033292 H\n0.599463 0.354890 0.814041 H\n0.231606 0.814041 0.354890 H\n0.814041 0.231606 0.599463 H\n0.354890 0.599463 0.231606 H\n0.650537 0.895110 0.435959 H\n0.018394 0.435959 0.895110 H\n0.435959 0.018394 0.650537 H\n0.895110 0.650537 0.018394 H\n0.350911 0.467939 0.315378 H\n0.865772 0.315378 0.467939 H\n0.315378 0.865772 0.350911 H\n0.467939 0.350911 0.865772 H\n0.899089 0.782061 0.934622 H\n0.384228 0.934622 0.782061 H\n0.934622 0.384228 0.899089 H\n0.782061 0.899089 0.384228 H\n0.471146 0.295644 0.159759 H\n0.073451 0.159759 0.295644 H\n0.159759 0.073451 0.471146 H\n0.295644 0.471146 0.073451 H\n0.778854 0.954356 0.090241 H\n0.176549 0.090241 0.954356 H\n0.090241 0.176549 0.778854 H\n0.954356 0.778854 0.176549 H\n0.575328 0.280485 0.181776 H\n0.962411 0.181776 0.280485 H\n0.181776 0.962411 0.575328 H\n0.280485 0.575328 0.962411 H\n0.674672 0.969515 0.068224 H\n0.287589 0.068224 0.969515 H\n0.068224 0.287589 0.674672 H\n0.969515 0.674672 0.287589 H\n0.608609 0.322585 0.923003 C\n0.145804 0.923003 0.322585 C\n0.923003 0.145804 0.608609 C\n0.322585 0.608609 0.145804 C\n0.641391 0.927415 0.326997 C\n0.104196 0.326997 0.927415 C\n0.326997 0.104196 0.641391 C\n0.927415 0.641391 0.104196 C\n0.460585 0.365529 0.188943 C\n0.984943 0.188943 0.365529 C\n0.188943 0.984943 0.460585 C\n0.365529 0.460585 0.984943 C\n0.789415 0.884471 0.061057 C\n0.265057 0.061057 0.884471 C\n0.061057 0.265057 0.789415 C\n0.884471 0.789415 0.265057 C\n0.439124 0.439124 0.060876 N\n0.060876 0.060876 0.439124 N\n0.810876 0.810876 0.189124 N\n0.189124 0.189124 0.810876 N\n0.449366 0.707486 0.861025 O\n0.982123 0.861025 0.707486 O\n0.861025 0.982123 0.449366 O\n0.707486 0.449366 0.982123 O\n0.800634 0.542514 0.388975 O\n0.267877 0.388975 0.542514 O\n0.388975 0.267877 0.800634 O\n0.542514 0.800634 0.267877 O\n0.799875 0.491642 0.661225 O\n0.047258 0.661225 0.491642 O\n0.661225 0.047258 0.799875 O\n0.491642 0.799875 0.047258 O\n0.450125 0.758358 0.588775 O\n0.202742 0.588775 0.758358 O\n0.588775 0.202742 0.450125 O\n0.758358 0.450125 0.202742 O\n0.496972 0.568868 0.657339 O\n0.276821 0.657339 0.568868 O\n0.657339 0.276821 0.496972 O\n0.568868 0.496972 0.276821 O\n0.753028 0.681132 0.592661 O\n0.973179 0.592661 0.681132 O\n0.592661 0.973179 0.753028 O\n0.681132 0.753028 0.973179 O\n",
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{
"id": "mp-561249",
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"structure_string": "Ba17 Er16 Zn8 Pt4 O57\n1.0\n-11.513933 11.513933 2.870489\n11.513933 -11.513933 2.870489\n11.513933 11.513933 -2.870489\nBa Er Zn Pt O\n17 16 8 4 57\ndirect\n0.732104 0.810920 0.543024 Ba\n0.267896 0.189080 0.456976 Ba\n0.810920 0.267896 0.078815 Ba\n0.932395 0.558168 0.490563 Ba\n0.067605 0.441832 0.509437 Ba\n0.111669 0.275893 0.387562 Ba\n0.657229 0.350351 0.007581 Ba\n0.350351 0.342771 0.693122 Ba\n0.724107 0.111669 0.835776 Ba\n0.441832 0.932395 0.374227 Ba\n0.275893 0.888331 0.164224 Ba\n0.649649 0.657229 0.306878 Ba\n0.558168 0.067605 0.625773 Ba\n0.342771 0.649649 0.992419 Ba\n0.000000 0.000000 0.000000 Ba\n0.189080 0.732104 0.921185 Ba\n0.888331 0.724107 0.612438 Ba\n0.748973 0.493689 0.242662 Er\n0.400631 0.511634 0.912265 Er\n0.506311 0.748973 0.255283 Er\n0.674392 0.950356 0.624748 Er\n0.049644 0.674392 0.724036 Er\n0.488366 0.400631 0.888997 Er\n0.493689 0.251027 0.744717 Er\n0.948017 0.171872 0.119889 Er\n0.950356 0.325608 0.275964 Er\n0.251027 0.506311 0.757338 Er\n0.051983 0.828128 0.880111 Er\n0.325608 0.049644 0.375252 Er\n0.171872 0.051983 0.223855 Er\n0.599369 0.488366 0.087735 Er\n0.511634 0.599369 0.111003 Er\n0.828128 0.948017 0.776145 Er\n0.212066 0.379650 0.591716 Zn\n0.924485 0.867138 0.791623 Zn\n0.132862 0.924485 0.057347 Zn\n0.075515 0.132862 0.208377 Zn\n0.787934 0.620350 0.408284 Zn\n0.867138 0.075515 0.942653 Zn\n0.379650 0.787934 0.167584 Zn\n0.620350 0.212066 0.832416 Zn\n0.144382 0.582590 0.726972 Pt\n0.417410 0.144382 0.561792 Pt\n0.582590 0.855618 0.438208 Pt\n0.855618 0.417410 0.273028 Pt\n0.161648 0.186673 0.845500 O\n0.401025 0.633819 0.521444 O\n0.176628 0.494884 0.176218 O\n0.768347 0.392590 0.160937 O\n0.505116 0.681334 0.681744 O\n0.590199 0.236676 0.310405 O\n0.813327 0.658828 0.974976 O\n0.823372 0.505116 0.823782 O\n0.158450 0.842262 0.000713 O\n0.112375 0.879580 0.478556 O\n0.925476 0.722642 0.148014 O\n0.186673 0.341172 0.025024 O\n0.607410 0.768347 0.375757 O\n0.681334 0.999590 0.176218 O\n0.318666 0.000410 0.823782 O\n0.000410 0.176628 0.681744 O\n0.926271 0.279794 0.689595 O\n0.341172 0.316148 0.154500 O\n0.074524 0.277358 0.851986 O\n0.494884 0.318666 0.318256 O\n0.279794 0.590199 0.353523 O\n0.887625 0.120420 0.521444 O\n0.658828 0.683852 0.845500 O\n0.316148 0.161648 0.974976 O\n0.879580 0.401025 0.767206 O\n0.239415 0.299079 0.538494 O\n0.366181 0.887625 0.767206 O\n0.054670 0.564768 0.619438 O\n0.842262 0.841550 0.683812 O\n0.435232 0.054670 0.489902 O\n0.277358 0.425372 0.202834 O\n0.500000 0.500000 0.000000 O\n0.838352 0.813327 0.154500 O\n0.120420 0.598975 0.232794 O\n0.157738 0.158450 0.316188 O\n0.633819 0.112375 0.232794 O\n0.425372 0.222538 0.148014 O\n0.760585 0.700921 0.461506 O\n0.392590 0.231653 0.624243 O\n0.073729 0.720206 0.310405 O\n0.236676 0.926271 0.646477 O\n0.841550 0.157738 0.999287 O\n0.683852 0.838352 0.025024 O\n0.598975 0.366181 0.478556 O\n0.763324 0.073729 0.353523 O\n0.945330 0.435232 0.380562 O\n0.720206 0.409801 0.646477 O\n0.777462 0.925476 0.202834 O\n0.222538 0.074524 0.797166 O\n0.409801 0.763324 0.689595 O\n0.231653 0.607410 0.839063 O\n0.574628 0.777462 0.851986 O\n0.564768 0.945330 0.510098 O\n0.700921 0.239415 0.940336 O\n0.999590 0.823372 0.318256 O\n0.722642 0.574628 0.797166 O\n0.299079 0.760585 0.059664 O\n",
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"id": "mp-699474",
"created_at": "2022-09-04T14:44:07.937215Z",
"structure_string": "Sc2 Cu3 H36 N12 F12\n1.0\n8.827001 0.000000 0.000000\n-1.668687 -8.913462 0.000000\n-0.883216 0.005245 -9.588866\nSc Cu H N F\n2 3 36 12 12\ndirect\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.089449 0.880139 0.025492 H\n0.910551 0.119861 0.974508 H\n0.914750 0.660491 0.262950 H\n0.085250 0.339509 0.737050 H\n0.884525 0.873894 0.038525 H\n0.115475 0.126106 0.961475 H\n0.326848 0.691892 0.884618 H\n0.673152 0.308108 0.115382 H\n0.183018 0.533155 0.272966 H\n0.816982 0.466845 0.727034 H\n0.104023 0.447184 0.900639 H\n0.895977 0.552816 0.099361 H\n0.307720 0.144143 0.667061 H\n0.692280 0.855857 0.332939 H\n0.518347 0.232502 0.450482 H\n0.481653 0.767498 0.549518 H\n0.262028 0.473481 0.426954 H\n0.737972 0.526519 0.573046 H\n0.576826 0.592418 0.825184 H\n0.423174 0.407582 0.174816 H\n0.565589 0.565163 0.750930 H\n0.434411 0.434837 0.249070 H\n0.332435 0.635307 0.830510 H\n0.667565 0.364693 0.169490 H\n0.234884 0.762780 0.473194 H\n0.765116 0.237220 0.526806 H\n0.410633 0.012332 0.639409 H\n0.589367 0.987668 0.360591 H\n0.264925 0.995073 0.436603 H\n0.735075 0.004927 0.563397 H\n0.969850 0.830612 0.688241 H\n0.030150 0.169388 0.311759 H\n0.006265 0.848108 0.761232 H\n0.993735 0.151892 0.238768 H\n0.621596 0.857556 0.842275 H\n0.378404 0.142444 0.157725 H\n0.992610 0.929562 0.019809 N\n0.007390 0.070438 0.980191 N\n0.295647 0.694797 0.419937 N\n0.704353 0.305203 0.580063 N\n0.568456 0.325758 0.506772 N\n0.431544 0.674242 0.493228 N\n0.798074 0.447362 0.618461 N\n0.201926 0.552638 0.381539 N\n0.203670 0.987179 0.522876 N\n0.796330 0.012821 0.477124 N\n0.301484 0.032835 0.645274 N\n0.698516 0.967165 0.354726 N\n0.869306 0.555393 0.862916 F\n0.130694 0.444607 0.137084 F\n0.150595 0.492985 0.656709 F\n0.849405 0.507015 0.343291 F\n0.966112 0.764153 0.280534 F\n0.033888 0.235847 0.719466 F\n0.618914 0.831748 0.989169 F\n0.381086 0.168252 0.010831 F\n0.299651 0.871287 0.016015 F\n0.700349 0.128713 0.983985 F\n0.594851 0.906628 0.751096 F\n0.405149 0.093372 0.248904 F\n",
"nsites": 65,
"nelements": 5,
"elements": [
"Sc",
"Cu",
"H",
"N",
"F"
],
"chemical_system": "Cu-F-H-N-Sc",
"density": 1.5690940747288378,
"density_atomic": 0.08615619566937992,
"volume": 754.4437111572828,
"volume_molar": 6.9897941909014465,
"formula_full": "Sc2 Cu3 H36 N12 F12",
"formula_reduced": "Sc2Cu3H36(NF)12",
"formula_anonymous": "A2B3C12D12E36",
"energy": -315.62244622,
"energy_per_atom": -4.855729941846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.74644622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9702589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.587000Z",
"spacegroup": 2
}
]
}