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{
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{
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{
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{
"id": "mp-707206",
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"structure_string": "Te1 P6 H30 N6 O24\n1.0\n6.966786 -5.690492 0.000000\n6.966786 5.690492 0.000000\n2.318775 0.000000 8.691438\nTe P H N O\n1 6 30 6 24\ndirect\n0.000000 0.000000 0.000000 Te\n0.303015 0.490944 0.196395 P\n0.490944 0.196395 0.303015 P\n0.196395 0.303015 0.490944 P\n0.696985 0.509056 0.803605 P\n0.509056 0.803605 0.696985 P\n0.803605 0.696985 0.509056 P\n0.810667 0.083712 0.231318 H\n0.083712 0.231318 0.810667 H\n0.231318 0.810667 0.083712 H\n0.189333 0.916288 0.768682 H\n0.916288 0.768682 0.189333 H\n0.768682 0.189333 0.916288 H\n0.735895 0.147811 0.541997 H\n0.147811 0.541997 0.735895 H\n0.541997 0.735895 0.147811 H\n0.264105 0.852189 0.458003 H\n0.852189 0.458003 0.264105 H\n0.458003 0.264105 0.852189 H\n0.923244 0.150574 0.547993 H\n0.150574 0.547993 0.923244 H\n0.547993 0.923244 0.150574 H\n0.076756 0.849426 0.452007 H\n0.849426 0.452007 0.076756 H\n0.452007 0.076756 0.849426 H\n0.197790 0.897139 0.285117 H\n0.897139 0.285117 0.197790 H\n0.285117 0.197790 0.897139 H\n0.802210 0.102861 0.714883 H\n0.102861 0.714883 0.802210 H\n0.714883 0.802210 0.102861 H\n0.852183 0.980988 0.587897 H\n0.980988 0.587897 0.852183 H\n0.587897 0.852183 0.980988 H\n0.147817 0.019012 0.412103 H\n0.019012 0.412103 0.147817 H\n0.412103 0.147817 0.019012 H\n0.172771 0.902542 0.401645 N\n0.902542 0.401645 0.172771 N\n0.401645 0.172771 0.902542 N\n0.827229 0.097458 0.598355 N\n0.097458 0.598355 0.827229 N\n0.598355 0.827229 0.097458 N\n0.197299 0.925391 0.070575 O\n0.925391 0.070575 0.197299 O\n0.070575 0.197299 0.925391 O\n0.802701 0.074609 0.929425 O\n0.074609 0.929425 0.802701 O\n0.929425 0.802701 0.074609 O\n0.164157 0.341950 0.650127 O\n0.341950 0.650127 0.164157 O\n0.650127 0.164157 0.341950 O\n0.835843 0.658050 0.349873 O\n0.658050 0.349873 0.835843 O\n0.349873 0.835843 0.658050 O\n0.372591 0.210834 0.463495 O\n0.210834 0.463495 0.372591 O\n0.463495 0.372591 0.210834 O\n0.627409 0.789166 0.536505 O\n0.789166 0.536505 0.627409 O\n0.536505 0.627409 0.789166 O\n0.555349 0.908124 0.784482 O\n0.908124 0.784482 0.555349 O\n0.784482 0.555349 0.908124 O\n0.444651 0.091876 0.215518 O\n0.091876 0.215518 0.444651 O\n0.215518 0.444651 0.091876 O\n",
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{
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{
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"structure_string": "Zr3 Mn8 Al1\n1.0\n2.434457 -4.216604 0.000000\n2.434457 4.216604 0.000000\n0.000000 0.000000 8.120783\nZr Mn Al\n3 8 1\ndirect\n0.666667 0.333333 0.441664 Zr\n0.666667 0.333333 0.065310 Zr\n0.000000 0.000000 0.923419 Zr\n0.333333 0.666667 0.502538 Mn\n0.333333 0.666667 0.005050 Mn\n0.504381 0.008762 0.745221 Mn\n0.504381 0.495619 0.745221 Mn\n0.991238 0.495619 0.745221 Mn\n0.159974 0.319947 0.254218 Mn\n0.159974 0.840026 0.254218 Mn\n0.680053 0.840026 0.254218 Mn\n0.000000 0.000000 0.563719 Al\n",
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{
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{
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"structure_string": "Lu7 Ni2 Te2\n1.0\n-1.896313 4.706623 7.608793\n1.896313 -4.706623 7.608793\n1.896313 4.706623 -7.608793\nLu Ni Te\n7 2 2\ndirect\n0.308366 0.685453 0.622913 Lu\n0.937461 0.314547 0.622913 Lu\n0.999360 0.000000 0.999360 Lu\n0.553026 0.135108 0.417918 Lu\n0.282810 0.864892 0.417918 Lu\n0.626170 0.353533 0.272637 Lu\n0.919103 0.646467 0.272637 Lu\n0.165703 0.236375 0.929328 Ni\n0.692953 0.763625 0.929328 Ni\n0.660667 0.000000 0.660667 Te\n0.266180 0.500000 0.766180 Te\n",
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{
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"structure_string": "K8 La4 Br20\n1.0\n8.654737 0.000000 0.000000\n0.000000 9.366938 0.000000\n0.000000 0.000000 13.725294\nK La Br\n8 4 20\ndirect\n0.950341 0.005346 0.828874 K\n0.049659 0.994654 0.171126 K\n0.450341 0.994654 0.671126 K\n0.049659 0.505346 0.171126 K\n0.549659 0.005346 0.328874 K\n0.950341 0.494654 0.828874 K\n0.549659 0.494654 0.328874 K\n0.450341 0.505346 0.671126 K\n0.923569 0.750000 0.505616 La\n0.076431 0.250000 0.494384 La\n0.423569 0.250000 0.994384 La\n0.576431 0.750000 0.005616 La\n0.127168 0.750000 0.680971 Br\n0.872832 0.250000 0.319029 Br\n0.627168 0.250000 0.819029 Br\n0.372832 0.750000 0.180971 Br\n0.834836 0.043455 0.577933 Br\n0.165164 0.956545 0.422067 Br\n0.334836 0.956545 0.922067 Br\n0.165164 0.543455 0.422067 Br\n0.665164 0.043455 0.077933 Br\n0.834836 0.456545 0.577933 Br\n0.665164 0.456545 0.077933 Br\n0.334836 0.543455 0.922067 Br\n0.574431 0.750000 0.507227 Br\n0.425569 0.250000 0.492773 Br\n0.074431 0.250000 0.992773 Br\n0.925569 0.750000 0.007227 Br\n0.664735 0.750000 0.794708 Br\n0.335265 0.250000 0.205292 Br\n0.164735 0.250000 0.705292 Br\n0.835265 0.750000 0.294708 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"La",
"Br"
],
"chemical_system": "Br-K-La",
"density": 3.680908119335136,
"density_atomic": 0.028759200042156766,
"volume": 1112.6874166559812,
"volume_molar": 20.939875765572147,
"formula_full": "K8 La4 Br20",
"formula_reduced": "K2LaBr5",
"formula_anonymous": "AB2C5",
"energy": -133.66396926,
"energy_per_atom": -4.176999039375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.98396926,
"band_gap": 3.3763,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.079000Z",
"spacegroup": 62
},
{
"id": "mp-1105893",
"created_at": "2022-09-04T14:46:59.182115Z",
"structure_string": "La6 Cu6 Bi8\n1.0\n-5.072548 5.072548 5.072548\n5.072548 -5.072548 5.072548\n5.072548 5.072548 -5.072548\nLa Cu Bi\n6 6 8\ndirect\n0.875000 0.250000 0.125000 La\n0.625000 0.750000 0.375000 La\n0.250000 0.125000 0.875000 La\n0.750000 0.375000 0.625000 La\n0.125000 0.875000 0.250000 La\n0.375000 0.625000 0.750000 La\n0.375000 0.250000 0.625000 Cu\n0.125000 0.750000 0.875000 Cu\n0.250000 0.625000 0.375000 Cu\n0.750000 0.875000 0.125000 Cu\n0.625000 0.375000 0.250000 Cu\n0.875000 0.125000 0.750000 Cu\n0.657972 0.500000 0.000000 Bi\n0.500000 0.000000 0.657972 Bi\n0.000000 0.657972 0.500000 Bi\n0.842028 0.842028 0.842028 Bi\n0.500000 0.000000 0.157972 Bi\n0.157972 0.500000 0.000000 Bi\n0.000000 0.157972 0.500000 Bi\n0.342028 0.342028 0.342028 Bi\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Cu",
"Bi"
],
"chemical_system": "Bi-Cu-La",
"density": 9.181000239283415,
"density_atomic": 0.03830817902783903,
"volume": 522.081720080345,
"volume_molar": 15.72024803273378,
"formula_full": "La6 Cu6 Bi8",
"formula_reduced": "La3Cu3Bi4",
"formula_anonymous": "A3B3C4",
"energy": -98.41011707,
"energy_per_atom": -4.9205058535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.41011707,
"band_gap": 0.2695999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.318000Z",
"spacegroup": 220
},
{
"id": "mp-5259",
"created_at": "2022-09-04T14:46:59.182512Z",
"structure_string": "Rb2 Al2 F8\n1.0\n5.214932 0.000000 0.000000\n0.000000 5.214932 0.000000\n0.000000 0.000000 6.409506\nRb Al F\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.278503 F\n0.000000 0.000000 0.721497 F\n0.500000 0.500000 0.721497 F\n0.000000 0.000000 0.278503 F\n0.215170 0.715170 0.000000 F\n0.284830 0.215170 0.000000 F\n0.715170 0.784830 0.000000 F\n0.784830 0.284830 0.000000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Al",
"F"
],
"chemical_system": "Al-F-Rb",
"density": 3.590352855536938,
"density_atomic": 0.06884293666900194,
"volume": 174.30982146645215,
"volume_molar": 8.747652339345372,
"formula_full": "Rb2 Al2 F8",
"formula_reduced": "RbAlF4",
"formula_anonymous": "ABC4",
"energy": -68.40635335,
"energy_per_atom": -5.700529445833333,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -64.71035335,
"band_gap": 6.9442,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.951000Z",
"spacegroup": 127
}
]
}