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{
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{
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"created_at": "2022-09-04T14:43:55.049215Z",
"structure_string": "Ca4 Bi2 Sb2 O12\n1.0\n5.838655 0.000000 -0.000000\n0.000000 5.838655 0.000000\n-0.000000 0.000000 8.518298\nCa Bi Sb O\n4 2 2 12\ndirect\n0.500000 -0.000000 0.750000 Ca\n-0.000000 0.500000 0.750000 Ca\n0.500000 -0.000000 0.250000 Ca\n-0.000000 0.500000 0.250000 Ca\n0.500000 0.500000 0.500000 Bi\n-0.000000 -0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.765370 O\n-0.000000 -0.000000 0.734630 O\n0.500000 0.500000 0.234630 O\n-0.000000 0.000000 0.265370 O\n0.684774 0.141393 0.500000 O\n0.315226 0.858607 0.500000 O\n0.858607 0.684774 0.500000 O\n0.141393 0.315226 0.500000 O\n0.815226 0.641393 -0.000000 O\n0.184774 0.358607 0.000000 O\n0.641393 0.184774 -0.000000 O\n0.358607 0.815226 -0.000000 O\n",
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{
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"structure_string": "Lu2 S1 O2\n1.0\n1.852207 -3.208116 0.000000\n1.852207 3.208116 0.000000\n0.000000 0.000000 6.485153\nLu S O\n2 1 2\ndirect\n0.666667 0.333333 0.716164 Lu\n0.333333 0.666667 0.283836 Lu\n0.000000 0.000000 0.000000 S\n0.666667 0.333333 0.370487 O\n0.333333 0.666667 0.629513 O\n",
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{
"id": "mp-1205540",
"created_at": "2022-09-04T14:43:55.054575Z",
"structure_string": "Mg1 Re1 Pb2 O6\n1.0\n0.000000 4.017949 4.017949\n4.017949 0.000000 4.017949\n4.017949 4.017949 0.000000\nMg Re Pb O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.759188 0.240812 0.240812 O\n0.240812 0.759188 0.759188 O\n0.240812 0.759188 0.240812 O\n0.759188 0.240812 0.759188 O\n0.240812 0.240812 0.759188 O\n0.759188 0.759188 0.240812 O\n",
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{
"id": "mp-1111582",
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"structure_string": "K2 Rb1 Tl1 F6\n1.0\n0.000000 4.819103 4.819103\n4.819103 0.000000 4.819103\n4.819103 4.819103 0.000000\nK Rb Tl F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.772796 0.227204 0.227204 F\n0.227204 0.227204 0.772796 F\n0.227204 0.772796 0.772796 F\n0.227204 0.772796 0.227204 F\n0.772796 0.227204 0.772796 F\n0.772796 0.772796 0.227204 F\n",
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{
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{
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"structure_string": "Rb4 P4 H8 O8\n1.0\n6.452248 0.000000 0.000000\n0.000000 7.720290 0.000000\n0.000000 0.000000 8.274223\nRb P H O\n4 4 8 8\ndirect\n0.250000 0.361131 0.131484 Rb\n0.750000 0.638869 0.868516 Rb\n0.750000 0.861131 0.368516 Rb\n0.250000 0.138869 0.631484 Rb\n0.750000 0.174493 0.878547 P\n0.250000 0.825507 0.121453 P\n0.250000 0.674493 0.621453 P\n0.750000 0.325507 0.378547 P\n0.750000 0.059088 0.743043 H\n0.250000 0.940912 0.256957 H\n0.250000 0.559088 0.756957 H\n0.750000 0.440912 0.243043 H\n0.750000 0.054412 0.010295 H\n0.250000 0.945588 0.989705 H\n0.250000 0.554412 0.489705 H\n0.750000 0.445588 0.510295 H\n0.547011 0.225763 0.379229 O\n0.047011 0.774237 0.620771 O\n0.452989 0.725763 0.120771 O\n0.952989 0.274237 0.879229 O\n0.452989 0.774237 0.620771 O\n0.952989 0.225763 0.379229 O\n0.547011 0.274237 0.879229 O\n0.047011 0.725763 0.120771 O\n",
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{
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"id": "mp-14680",
"created_at": "2022-09-04T14:43:55.132330Z",
"structure_string": "Sr16 Ga16 S40\n1.0\n11.307023 0.000000 0.000000\n0.000000 12.147258 0.000000\n0.000000 0.000000 12.653661\nSr Ga S\n16 16 40\ndirect\n0.747128 0.253478 0.689884 Sr\n0.247128 0.746522 0.810116 Sr\n0.752872 0.753478 0.310116 Sr\n0.252872 0.246522 0.189884 Sr\n0.252872 0.746522 0.310116 Sr\n0.752872 0.253478 0.189884 Sr\n0.247128 0.246522 0.689884 Sr\n0.747128 0.753478 0.810116 Sr\n0.497903 0.477678 0.801815 Sr\n0.997903 0.522322 0.698185 Sr\n0.002097 0.977678 0.198185 Sr\n0.502097 0.022322 0.301815 Sr\n0.502097 0.522322 0.198185 Sr\n0.002097 0.477678 0.301815 Sr\n0.997903 0.022322 0.801815 Sr\n0.497903 0.977678 0.698185 Sr\n0.559232 0.295130 0.450895 Ga\n0.059232 0.704870 0.049105 Ga\n0.940768 0.795130 0.549105 Ga\n0.440768 0.204870 0.950895 Ga\n0.440768 0.704870 0.549105 Ga\n0.940768 0.295130 0.950895 Ga\n0.059232 0.204870 0.450895 Ga\n0.559232 0.795130 0.049105 Ga\n0.776052 0.536114 0.028633 Ga\n0.276052 0.463886 0.471367 Ga\n0.723948 0.036114 0.971367 Ga\n0.223948 0.963886 0.528633 Ga\n0.223948 0.463886 0.971367 Ga\n0.723948 0.536114 0.528633 Ga\n0.276052 0.963886 0.028633 Ga\n0.776052 0.036114 0.471367 Ga\n0.750346 0.361625 0.461807 S\n0.250346 0.638375 0.038193 S\n0.749654 0.861625 0.538193 S\n0.249654 0.138375 0.961807 S\n0.249654 0.638375 0.538193 S\n0.749654 0.361625 0.961807 S\n0.250346 0.138375 0.461807 S\n0.750346 0.861625 0.038193 S\n0.234960 0.486125 0.793712 S\n0.734960 0.513875 0.706288 S\n0.265040 0.986125 0.206288 S\n0.765040 0.013875 0.293712 S\n0.765040 0.513875 0.206288 S\n0.265040 0.486125 0.293712 S\n0.734960 0.013875 0.793712 S\n0.234960 0.986125 0.706288 S\n0.428208 0.382647 0.563005 S\n0.007517 0.225260 0.280456 S\n0.928208 0.617353 0.936995 S\n0.571792 0.117353 0.063005 S\n0.571792 0.617353 0.436995 S\n0.071792 0.382647 0.063005 S\n0.928208 0.117353 0.563005 S\n0.428208 0.882647 0.936995 S\n0.903669 0.119511 0.023679 S\n0.403669 0.880489 0.476321 S\n0.596331 0.619511 0.976321 S\n0.096331 0.380489 0.523679 S\n0.096331 0.880489 0.976321 S\n0.596331 0.119511 0.523679 S\n0.403669 0.380489 0.023679 S\n0.903669 0.619511 0.476321 S\n0.007517 0.725260 0.219544 S\n0.507517 0.274740 0.280456 S\n0.492483 0.225260 0.780456 S\n0.992483 0.774740 0.719544 S\n0.992483 0.274740 0.780456 S\n0.492483 0.725260 0.719544 S\n0.507517 0.774740 0.219544 S\n0.071792 0.882647 0.436995 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"S"
],
"chemical_system": "Ga-S-Sr",
"density": 3.630780754728872,
"density_atomic": 0.04142759957792381,
"volume": 1737.971804631611,
"volume_molar": 14.536542839448307,
"formula_full": "Sr16 Ga16 S40",
"formula_reduced": "Sr2Ga2S5",
"formula_anonymous": "A2B2C5",
"energy": -360.08805386,
"energy_per_atom": -5.0012229702777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.96805385999994,
"band_gap": 2.5316000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.88e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.128000Z",
"spacegroup": 61
},
{
"id": "mp-643141",
"created_at": "2022-09-04T14:43:55.136513Z",
"structure_string": "K2 Si2 Pb2 O1\n1.0\n2.772639 -4.802351 0.000000\n2.772639 4.802351 0.000000\n0.000000 0.000000 6.722568\nK Si Pb O\n2 2 2 1\ndirect\n0.666667 0.333333 0.500000 K\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.766716 Si\n0.000000 0.000000 0.233284 Si\n0.666667 0.333333 0.000000 Pb\n0.333333 0.666667 0.000000 Pb\n0.000000 0.000000 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"K",
"Si",
"Pb",
"O"
],
"chemical_system": "K-O-Pb-Si",
"density": 5.238488363200943,
"density_atomic": 0.03910079734227392,
"volume": 179.0244822560673,
"volume_molar": 15.401580451887996,
"formula_full": "K2 Si2 Pb2 O1",
"formula_reduced": "K2Si2Pb2O",
"formula_anonymous": "AB2C2D2",
"energy": -26.949273530000003,
"energy_per_atom": -3.849896218571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.40427353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.483000Z",
"spacegroup": 191
}
]
}