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{
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{
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{
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"structure_string": "Tb6 Ta2 O14\n1.0\n3.707556 -5.332424 0.000000\n3.707556 5.332424 0.000000\n0.000000 0.000000 7.556913\nTb Ta O\n6 2 14\ndirect\n0.515222 0.055205 0.250000 Tb\n0.944795 0.484778 0.750000 Tb\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.055205 0.515222 0.250000 Tb\n0.484778 0.944795 0.750000 Tb\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.886967 0.151929 0.250000 O\n0.848071 0.113033 0.750000 O\n0.821161 0.563357 0.034093 O\n0.821161 0.563357 0.465907 O\n0.436643 0.178839 0.965907 O\n0.436643 0.178839 0.534093 O\n0.575661 0.575661 0.750000 O\n0.424339 0.424339 0.250000 O\n0.563357 0.821161 0.034093 O\n0.178839 0.436643 0.534093 O\n0.563357 0.821161 0.465907 O\n0.178839 0.436643 0.965907 O\n0.113033 0.848071 0.750000 O\n0.151929 0.886967 0.250000 O\n",
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{
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{
"id": "mp-568925",
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"structure_string": "Ni2 Sn4 Au1\n1.0\n9.085255 -2.140178 0.000000\n9.085255 2.140178 0.000000\n8.581101 0.000000 3.672454\nNi Sn Au\n2 4 1\ndirect\n0.599418 0.599418 0.599418 Ni\n0.400582 0.400582 0.400582 Ni\n0.700311 0.700311 0.700311 Sn\n0.888577 0.888577 0.888577 Sn\n0.299689 0.299689 0.299689 Sn\n0.111423 0.111423 0.111423 Sn\n0.500000 0.500000 0.500000 Au\n",
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{
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{
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{
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"structure_string": "Al2 Cr4 O8\n1.0\n5.217442 3.770715 0.000000\n-5.217442 3.770715 0.000000\n0.000000 3.758842 3.799747\nAl Cr O\n2 4 8\ndirect\n0.120933 0.879067 0.250000 Al\n0.879067 0.120933 0.750000 Al\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.909592 0.721639 0.727849 O\n0.278361 0.090408 0.772151 O\n0.090408 0.278361 0.272151 O\n0.721639 0.909592 0.227849 O\n0.136887 0.446167 0.644564 O\n0.553833 0.863113 0.855436 O\n0.446167 0.136887 0.144564 O\n0.863113 0.553833 0.355436 O\n",
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{
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{
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{
"id": "mp-1234116",
"created_at": "2022-09-04T14:42:50.769055Z",
"structure_string": "K2 Mg1 Zn4 P4 H2 O16\n1.0\n-5.313700 0.066238 -1.075635\n3.076395 -8.548589 -1.122359\n0.032274 0.019588 9.612086\nK Mg Zn P H O\n2 1 4 4 2 16\ndirect\n0.405136 0.681687 0.689179 K\n0.594864 0.318313 0.310821 K\n0.500000 0.000000 0.500000 Mg\n0.216784 0.616233 0.229943 Zn\n0.783216 0.383767 0.770057 Zn\n0.689851 0.888089 0.111414 Zn\n0.310149 0.111911 0.888586 Zn\n0.086313 0.757974 0.948262 P\n0.913687 0.242026 0.051738 P\n0.842468 0.743998 0.390126 P\n0.157532 0.256002 0.609874 P\n0.969582 0.913779 0.600521 H\n0.030418 0.086221 0.399479 H\n0.976872 0.400323 0.152971 O\n0.023128 0.599677 0.847029 O\n0.291248 0.766111 0.096702 O\n0.708752 0.233889 0.903298 O\n0.752485 0.110983 0.120301 O\n0.247515 0.889017 0.879699 O\n0.826642 0.777288 0.975085 O\n0.173357 0.222712 0.024915 O\n0.570814 0.610477 0.326298 O\n0.429186 0.389523 0.673702 O\n0.872349 0.887653 0.315795 O\n0.127651 0.112347 0.684205 O\n0.074461 0.680515 0.392763 O\n0.925539 0.319485 0.607237 O\n0.851258 0.801609 0.556764 O\n0.148742 0.198391 0.443236 O\n",
"nsites": 29,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-O-P-Zn",
"density": 2.853216641342865,
"density_atomic": 0.06679164802610581,
"volume": 434.18602260967157,
"volume_molar": 9.01630808337926,
"formula_full": "K2 Mg1 Zn4 P4 H2 O16",
"formula_reduced": "K2MgZn4P4(HO8)2",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -180.81990608,
"energy_per_atom": -6.235169175172414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.82790608,
"band_gap": 0.9413999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.126000Z",
"spacegroup": 2
},
{
"id": "mp-505496",
"created_at": "2022-09-04T14:42:50.467978Z",
"structure_string": "Rb4 P16 N28\n1.0\n4.726537 0.000000 0.000000\n0.000000 10.005550 0.000000\n0.000000 0.000000 12.424637\nRb P N\n4 16 28\ndirect\n0.267543 0.146103 0.750000 Rb\n0.767543 0.353897 0.250000 Rb\n0.732457 0.853897 0.250000 Rb\n0.232457 0.646103 0.750000 Rb\n0.787220 0.411466 0.869976 P\n0.287220 0.088534 0.130024 P\n0.212780 0.588534 0.369976 P\n0.712780 0.911466 0.630024 P\n0.212780 0.588534 0.130024 P\n0.712780 0.911466 0.869976 P\n0.787220 0.411466 0.630024 P\n0.287220 0.088534 0.369976 P\n0.777724 0.157318 0.000316 P\n0.277724 0.342682 0.999684 P\n0.222276 0.842682 0.500316 P\n0.722276 0.657318 0.499684 P\n0.222276 0.842682 0.999684 P\n0.722276 0.657318 0.000316 P\n0.777724 0.157318 0.499684 P\n0.277724 0.342682 0.500316 P\n0.702203 0.373342 0.750000 N\n0.202203 0.126658 0.250000 N\n0.297797 0.626658 0.250000 N\n0.797797 0.873342 0.750000 N\n0.116792 0.383307 0.892747 N\n0.616792 0.116693 0.107253 N\n0.883208 0.616693 0.392747 N\n0.383208 0.883307 0.607253 N\n0.883208 0.616693 0.107253 N\n0.383208 0.883307 0.892747 N\n0.116792 0.383307 0.607253 N\n0.616792 0.116693 0.392747 N\n0.813850 0.060130 0.900271 N\n0.313850 0.439870 0.099729 N\n0.186150 0.939870 0.400271 N\n0.686150 0.560130 0.599729 N\n0.186150 0.939870 0.099729 N\n0.686150 0.560130 0.900271 N\n0.813850 0.060130 0.599729 N\n0.313850 0.439870 0.400271 N\n0.614911 0.300438 0.956458 N\n0.114911 0.199562 0.043542 N\n0.385089 0.699562 0.456458 N\n0.885089 0.800438 0.543542 N\n0.385089 0.699562 0.043542 N\n0.885089 0.800438 0.956458 N\n0.614911 0.300438 0.543542 N\n0.114911 0.199562 0.456458 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Rb",
"P",
"N"
],
"chemical_system": "N-P-Rb",
"density": 3.47503342285055,
"density_atomic": 0.08169086593314895,
"volume": 587.580991481721,
"volume_molar": 7.371865497090177,
"formula_full": "Rb4 P16 N28",
"formula_reduced": "RbP4N7",
"formula_anonymous": "AB4C7",
"energy": -357.02461079,
"energy_per_atom": -7.438012724791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.91661079,
"band_gap": 3.6942,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014488,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.735000Z",
"spacegroup": 62
}
]
}