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{
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{
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{
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"structure_string": "Zn4 Si16 H144 C48 N8\n1.0\n12.753818 0.000000 0.000000\n0.000000 18.384953 0.000000\n-5.737745 0.000000 11.371123\nZn Si H C N\n4 16 144 48 8\ndirect\n0.516326 0.865859 0.243672 Zn\n0.483674 0.365859 0.256328 Zn\n0.483674 0.134141 0.756328 Zn\n0.516326 0.634141 0.743672 Zn\n0.268703 0.930829 0.087510 Si\n0.731297 0.430829 0.412490 Si\n0.731297 0.069171 0.912490 Si\n0.268703 0.569171 0.587510 Si\n0.302590 0.788183 0.233768 Si\n0.697410 0.288183 0.266232 Si\n0.697410 0.211817 0.766232 Si\n0.302590 0.711817 0.733768 Si\n0.749769 0.805510 0.262065 Si\n0.250231 0.305510 0.237935 Si\n0.250231 0.194490 0.737935 Si\n0.749769 0.694490 0.762065 Si\n0.744148 0.933028 0.425130 Si\n0.255852 0.433028 0.074870 Si\n0.255852 0.066972 0.574870 Si\n0.744148 0.566972 0.925130 Si\n0.423728 0.977989 0.036481 H\n0.576272 0.477989 0.463519 H\n0.576272 0.022011 0.963519 H\n0.423728 0.522011 0.536481 H\n0.317453 0.045713 0.015951 H\n0.682547 0.545713 0.484049 H\n0.682547 0.954287 0.984049 H\n0.317453 0.454287 0.515951 H\n0.427197 0.026008 0.160310 H\n0.572803 0.526008 0.339690 H\n0.572803 0.973992 0.839690 H\n0.427197 0.473992 0.660310 H\n0.103099 0.861327 0.929489 H\n0.896901 0.361327 0.570511 H\n0.896901 0.138673 0.070511 H\n0.103099 0.638673 0.429489 H\n0.121305 0.948226 0.879686 H\n0.878695 0.448226 0.620314 H\n0.878695 0.051774 0.120314 H\n0.121305 0.551774 0.379686 H\n0.218303 0.876588 0.889226 H\n0.781697 0.376588 0.610774 H\n0.781697 0.123412 0.110774 H\n0.218303 0.623412 0.389226 H\n0.108308 0.935297 0.149120 H\n0.891692 0.435297 0.350880 H\n0.891692 0.064703 0.850880 H\n0.108308 0.564703 0.649120 H\n0.221985 0.997662 0.233506 H\n0.778015 0.497662 0.266494 H\n0.778015 0.002338 0.766494 H\n0.221985 0.502338 0.733506 H\n0.119555 0.019086 0.086426 H\n0.880445 0.519086 0.413574 H\n0.880445 0.980914 0.913574 H\n0.119555 0.480914 0.586426 H\n0.386478 0.826305 0.444171 H\n0.613522 0.326305 0.055829 H\n0.613522 0.173695 0.555829 H\n0.386478 0.673695 0.944171 H\n0.235943 0.852458 0.366460 H\n0.764057 0.352458 0.133540 H\n0.764057 0.147542 0.633540 H\n0.235943 0.647542 0.866460 H\n0.273699 0.760513 0.410306 H\n0.726301 0.260513 0.089694 H\n0.726301 0.239487 0.589694 H\n0.273699 0.739487 0.910306 H\n0.405513 0.689983 0.180835 H\n0.594487 0.189983 0.319165 H\n0.594487 0.310017 0.819165 H\n0.405513 0.810017 0.680835 H\n0.492649 0.720310 0.329088 H\n0.507351 0.220310 0.170912 H\n0.507351 0.279690 0.670912 H\n0.492649 0.779690 0.829088 H\n0.370394 0.662477 0.295284 H\n0.629606 0.162477 0.204716 H\n0.629606 0.337523 0.704716 H\n0.370394 0.837523 0.795284 H\n0.146519 0.739847 0.044086 H\n0.853481 0.239847 0.455914 H\n0.853481 0.260153 0.955914 H\n0.146519 0.760153 0.544086 H\n0.128198 0.710076 0.167725 H\n0.871802 0.210076 0.332275 H\n0.871802 0.289924 0.832275 H\n0.128198 0.789924 0.667725 H\n0.084813 0.799440 0.112697 H\n0.915187 0.299440 0.387303 H\n0.915187 0.200560 0.887303 H\n0.084813 0.700560 0.612697 H\n0.951308 0.859759 0.344055 H\n0.048692 0.359759 0.155945 H\n0.048692 0.140241 0.655945 H\n0.951308 0.640241 0.844055 H\n0.922102 0.803282 0.221009 H\n0.077898 0.303282 0.278991 H\n0.077898 0.196718 0.778991 H\n0.922102 0.696718 0.721009 H\n0.861763 0.892444 0.198718 H\n0.138237 0.392444 0.301282 H\n0.138237 0.107556 0.801282 H\n0.861763 0.607556 0.698718 H\n0.725661 0.694053 0.362973 H\n0.274339 0.194053 0.137027 H\n0.274339 0.305947 0.637027 H\n0.725661 0.805947 0.862973 H\n0.839402 0.681994 0.320202 H\n0.160598 0.181994 0.179798 H\n0.160598 0.318006 0.679798 H\n0.839402 0.818006 0.820202 H\n0.865580 0.734581 0.446436 H\n0.134420 0.234581 0.053564 H\n0.134420 0.265419 0.553564 H\n0.865580 0.765419 0.946436 H\n0.564093 0.753162 0.103665 H\n0.435907 0.253162 0.396335 H\n0.435907 0.246838 0.896335 H\n0.564093 0.746838 0.603665 H\n0.622163 0.822511 0.046525 H\n0.377837 0.322511 0.453475 H\n0.377837 0.177489 0.953475 H\n0.622163 0.677489 0.546525 H\n0.686277 0.734621 0.076580 H\n0.313723 0.234621 0.423420 H\n0.313723 0.265379 0.923420 H\n0.686277 0.765379 0.576580 H\n0.589466 0.923066 0.495288 H\n0.410534 0.423066 0.004712 H\n0.410534 0.076934 0.504712 H\n0.589466 0.576934 0.995288 H\n0.665908 0.007143 0.537275 H\n0.334092 0.507143 0.962725 H\n0.334092 0.992857 0.462725 H\n0.665908 0.492857 0.037275 H\n0.557492 0.994937 0.390538 H\n0.442508 0.494937 0.109462 H\n0.442508 0.005063 0.609462 H\n0.557492 0.505063 0.890538 H\n0.941778 0.877102 0.545539 H\n0.058222 0.377102 0.954461 H\n0.058222 0.122898 0.454461 H\n0.941778 0.622898 0.045539 H\n0.902950 0.938597 0.629357 H\n0.097050 0.438597 0.870643 H\n0.097050 0.061403 0.370643 H\n0.902950 0.561403 0.129357 H\n0.840610 0.850117 0.599448 H\n0.159390 0.350117 0.900552 H\n0.159390 0.149883 0.400552 H\n0.840610 0.649883 0.099448 H\n0.876198 0.003228 0.362336 H\n0.123802 0.503228 0.137664 H\n0.123802 0.996772 0.637664 H\n0.876198 0.496772 0.862336 H\n0.733465 0.042658 0.304596 H\n0.266535 0.542658 0.195404 H\n0.266535 0.957342 0.695404 H\n0.733465 0.457342 0.804596 H\n0.834397 0.055529 0.454540 H\n0.165603 0.555529 0.045460 H\n0.165603 0.944471 0.545460 H\n0.834397 0.444471 0.954540 H\n0.369294 0.001501 0.074902 C\n0.630706 0.501501 0.425098 C\n0.630706 0.998499 0.925098 C\n0.369294 0.498499 0.574902 C\n0.169114 0.900708 0.932584 C\n0.830886 0.400708 0.567416 C\n0.830886 0.099292 0.067416 C\n0.169114 0.599292 0.432584 C\n0.171090 0.974749 0.144937 C\n0.828910 0.474749 0.355063 C\n0.828910 0.025251 0.855063 C\n0.171090 0.525251 0.644937 C\n0.299347 0.809196 0.376971 C\n0.700653 0.309196 0.123029 C\n0.700653 0.190804 0.623029 C\n0.299347 0.690804 0.876971 C\n0.402985 0.708065 0.261895 C\n0.597015 0.208065 0.238105 C\n0.597015 0.291935 0.738105 C\n0.402985 0.791935 0.761895 C\n0.151082 0.757198 0.128604 C\n0.848918 0.257198 0.371396 C\n0.848918 0.242802 0.871396 C\n0.151082 0.742802 0.628604 C\n0.883521 0.844609 0.256259 C\n0.116479 0.344609 0.243741 C\n0.116479 0.155391 0.743741 C\n0.883521 0.655391 0.756259 C\n0.799133 0.721471 0.357040 C\n0.200867 0.221471 0.142960 C\n0.200867 0.278529 0.642960 C\n0.799133 0.778529 0.857040 C\n0.645535 0.776511 0.108217 C\n0.354465 0.276511 0.391783 C\n0.354465 0.223489 0.891783 C\n0.645535 0.723489 0.608217 C\n0.628102 0.967118 0.465549 C\n0.371898 0.467118 0.034451 C\n0.371898 0.032882 0.534451 C\n0.628102 0.532882 0.965549 C\n0.868593 0.895533 0.561862 C\n0.131407 0.395533 0.938138 C\n0.131407 0.104467 0.438138 C\n0.868593 0.604467 0.061862 C\n0.802437 0.015854 0.381617 C\n0.197563 0.515854 0.118383 C\n0.197563 0.984146 0.618383 C\n0.802437 0.484146 0.881617 C\n0.354158 0.860961 0.180566 N\n0.645842 0.360961 0.319434 N\n0.645842 0.139039 0.819434 N\n0.354158 0.639039 0.680566 N\n0.679027 0.868620 0.312075 N\n0.320973 0.368620 0.187925 N\n0.320973 0.131380 0.687925 N\n0.679027 0.631380 0.812075 N\n",
"nsites": 220,
"nelements": 5,
"elements": [
"Zn",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-Zn",
"density": 0.9620358165880409,
"density_atomic": 0.08251189936634667,
"volume": 2666.2820961521734,
"volume_molar": 7.298511858589201,
"formula_full": "Zn4 Si16 H144 C48 N8",
"formula_reduced": "ZnSi4H36(C6N)2",
"formula_anonymous": "AB2C4D12E36",
"energy": -1145.96336519,
"energy_per_atom": -5.208924387227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1143.07536519,
"band_gap": 3.7359,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2362432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.312000Z",
"spacegroup": 14
},
{
"id": "mp-1495",
"created_at": "2022-09-04T14:39:20.057078Z",
"structure_string": "Er2 Ir4\n1.0\n0.000000 3.777606 3.777606\n3.777606 0.000000 3.777606\n3.777606 3.777606 0.000000\nEr Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Er\n0.000000 0.000000 0.000000 Er\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Er",
"Ir"
],
"chemical_system": "Er-Ir",
"density": 16.994038290169737,
"density_atomic": 0.05565078260895021,
"volume": 107.81519537939133,
"volume_molar": 10.82130471069327,
"formula_full": "Er2 Ir4",
"formula_reduced": "ErIr2",
"formula_anonymous": "AB2",
"energy": -49.54379712,
"energy_per_atom": -8.25729952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.54379712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.874000Z",
"spacegroup": 227
}
]
}