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{
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{
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{
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"structure_string": "Zn1 Ge1 O6 F6\n1.0\n3.885603 -4.199337 0.000000\n3.885603 4.199337 0.000000\n-0.652798 0.000000 5.683854\nZn Ge O F\n1 1 6 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Ge\n0.409656 0.545424 0.145309 O\n0.545424 0.145309 0.409656 O\n0.145309 0.409656 0.545424 O\n0.590344 0.454576 0.854691 O\n0.454576 0.854691 0.590344 O\n0.854691 0.590344 0.454576 O\n0.221040 0.911296 0.217237 F\n0.911296 0.217237 0.221040 F\n0.217237 0.221040 0.911296 F\n0.778960 0.088704 0.782763 F\n0.088704 0.782763 0.778960 F\n0.782763 0.778960 0.088704 F\n",
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"structure_string": "Na4 B4 H16\n1.0\n4.401115 0.000000 0.000000\n0.000000 6.036459 0.000000\n0.000000 0.000000 8.150218\nNa B H\n4 4 16\ndirect\n0.250000 0.268196 0.640242 Na\n0.250000 0.231804 0.140242 Na\n0.750000 0.731804 0.359758 Na\n0.750000 0.768196 0.859758 Na\n0.250000 0.730099 0.105805 B\n0.250000 0.769901 0.605805 B\n0.750000 0.269901 0.894195 B\n0.750000 0.230099 0.394195 B\n0.250000 0.618747 0.980377 H\n0.250000 0.881253 0.480377 H\n0.750000 0.381253 0.019623 H\n0.750000 0.118747 0.519623 H\n0.250000 0.609800 0.226832 H\n0.250000 0.890200 0.726832 H\n0.750000 0.390200 0.773168 H\n0.750000 0.109800 0.273168 H\n0.976293 0.150971 0.890058 H\n0.523707 0.349029 0.390058 H\n0.476293 0.849029 0.109942 H\n0.023707 0.650971 0.609942 H\n0.023707 0.849029 0.109942 H\n0.476293 0.650971 0.609942 H\n0.523707 0.150971 0.890058 H\n0.976293 0.349029 0.390058 H\n",
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{
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"density_atomic": 0.032711097662605576,
"volume": 1467.391907636052,
"volume_molar": 18.410084620560884,
"formula_full": "K8 Ag4 As12 Se24",
"formula_reduced": "K2Ag(AsSe2)3",
"formula_anonymous": "AB2C3D6",
"energy": -193.56938292,
"energy_per_atom": -4.0326954775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.24138292,
"band_gap": 1.2346,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.618000Z",
"spacegroup": 14
},
{
"id": "mp-1196972",
"created_at": "2022-09-04T14:42:06.839781Z",
"structure_string": "K12 Ag12 P12 Se36\n1.0\n11.419902 0.000000 0.000000\n0.000000 8.659689 0.000000\n0.000000 1.187189 21.288835\nK Ag P Se\n12 12 12 36\ndirect\n0.844142 0.812273 0.709518 K\n0.344142 0.187727 0.790482 K\n0.155858 0.187727 0.290482 K\n0.655858 0.812273 0.209518 K\n0.707939 0.468115 0.009263 K\n0.207939 0.531885 0.490737 K\n0.292061 0.531885 0.990737 K\n0.792061 0.468115 0.509263 K\n0.525147 0.136484 0.600079 K\n0.025147 0.863516 0.899921 K\n0.474853 0.863516 0.399921 K\n0.974853 0.136484 0.100079 K\n0.657063 0.459989 0.777970 Ag\n0.157063 0.540011 0.722030 Ag\n0.342937 0.540011 0.222030 Ag\n0.842937 0.459989 0.277970 Ag\n0.538155 0.818560 0.863713 Ag\n0.038155 0.181440 0.636287 Ag\n0.461845 0.181440 0.136287 Ag\n0.961845 0.818560 0.363713 Ag\n0.719202 0.131337 0.897313 Ag\n0.219202 0.868663 0.602687 Ag\n0.280798 0.868663 0.102687 Ag\n0.780798 0.131337 0.397313 Ag\n0.958057 0.403896 0.860156 P\n0.458057 0.596104 0.639844 P\n0.041943 0.596104 0.139844 P\n0.541943 0.403896 0.360156 P\n0.926694 0.271667 0.769889 P\n0.426694 0.728333 0.730111 P\n0.073306 0.728333 0.230111 P\n0.573306 0.271667 0.269889 P\n0.575592 0.929327 0.025610 P\n0.075592 0.070673 0.474390 P\n0.424408 0.070673 0.974390 P\n0.924408 0.929327 0.525610 P\n0.924409 0.235499 0.940551 Se\n0.424409 0.764501 0.559449 Se\n0.075591 0.764501 0.059449 Se\n0.575591 0.235499 0.440551 Se\n0.746790 0.173850 0.772791 Se\n0.246790 0.826150 0.727209 Se\n0.253210 0.826150 0.227209 Se\n0.753210 0.173850 0.272791 Se\n0.445562 0.552606 0.810803 Se\n0.945562 0.447394 0.689197 Se\n0.554438 0.447394 0.189197 Se\n0.054438 0.552606 0.310803 Se\n0.141372 0.483581 0.853459 Se\n0.641372 0.516419 0.646541 Se\n0.858628 0.516419 0.146541 Se\n0.358628 0.483581 0.353459 Se\n0.695781 0.843963 0.951961 Se\n0.195781 0.156037 0.548039 Se\n0.304219 0.156037 0.048039 Se\n0.804219 0.843963 0.451961 Se\n0.489212 0.730854 0.077236 Se\n0.989212 0.269146 0.422764 Se\n0.510788 0.269146 0.922764 Se\n0.010788 0.730854 0.577236 Se\n0.823831 0.590601 0.854006 Se\n0.323831 0.409399 0.645994 Se\n0.176169 0.409399 0.145994 Se\n0.676169 0.590601 0.354006 Se\n0.666528 0.086129 0.087098 Se\n0.166528 0.913871 0.412902 Se\n0.333472 0.913871 0.912902 Se\n0.833472 0.086129 0.587098 Se\n0.060132 0.087652 0.764563 Se\n0.560132 0.912348 0.735437 Se\n0.939868 0.912348 0.235437 Se\n0.439868 0.087652 0.264563 Se\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Ag",
"P",
"Se"
],
"chemical_system": "Ag-K-P-Se",
"density": 3.9262119153969475,
"density_atomic": 0.0341991985188234,
"volume": 2105.312496150191,
"volume_molar": 17.609011382782512,
"formula_full": "K12 Ag12 P12 Se36",
"formula_reduced": "KAgPSe3",
"formula_anonymous": "ABCD3",
"energy": -290.36144798000004,
"energy_per_atom": -4.032797888611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.36944798,
"band_gap": 1.3696000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.437000Z",
"spacegroup": 14
}
]
}