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{
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{
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"formula_full": "Zr6 Sn6",
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{
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"structure_string": "Na12 Mg4 C8 S2 O32\n1.0\n0.000000 7.028362 7.028362\n7.028362 0.000000 7.028362\n7.028362 7.028362 0.000000\nNa Mg C S O\n12 4 8 2 32\ndirect\n0.718054 0.281946 0.718054 Na\n0.718054 0.718054 0.281946 Na\n0.281946 0.718054 0.718054 Na\n0.718054 0.281946 0.281946 Na\n0.281946 0.281946 0.718054 Na\n0.281946 0.718054 0.281946 Na\n0.531946 0.968054 0.531946 Na\n0.531946 0.531946 0.968054 Na\n0.968054 0.531946 0.531946 Na\n0.531946 0.968054 0.968054 Na\n0.968054 0.968054 0.531946 Na\n0.968054 0.531946 0.968054 Na\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n0.342729 0.342729 0.971812 C\n0.907271 0.907271 0.907271 C\n0.907271 0.278188 0.907271 C\n0.278188 0.907271 0.907271 C\n0.907271 0.907271 0.278188 C\n0.342729 0.342729 0.342729 C\n0.342729 0.971812 0.342729 C\n0.971812 0.342729 0.342729 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.315366 0.561545 0.561545 O\n0.688455 0.688455 0.934634 O\n0.934634 0.688455 0.688455 O\n0.561545 0.561545 0.561545 O\n0.561545 0.315366 0.561545 O\n0.561545 0.561545 0.315366 O\n0.688455 0.934634 0.688455 O\n0.688455 0.688455 0.688455 O\n0.970153 0.229756 0.313935 O\n0.229756 0.970153 0.486156 O\n0.313935 0.486156 0.970153 O\n0.229756 0.313935 0.970153 O\n0.970153 0.313935 0.486156 O\n0.970153 0.486156 0.229756 O\n0.313935 0.970153 0.229756 O\n0.486156 0.229756 0.970153 O\n0.486156 0.970153 0.313935 O\n0.313935 0.229756 0.486156 O\n0.763844 0.936065 0.020244 O\n0.020244 0.763844 0.936065 O\n0.936065 0.020244 0.763844 O\n0.763844 0.279847 0.936065 O\n0.763844 0.020244 0.279847 O\n0.936065 0.279847 0.020244 O\n0.279847 0.763844 0.020244 O\n0.279847 0.936065 0.763844 O\n0.020244 0.936065 0.279847 O\n0.936065 0.763844 0.279847 O\n0.020244 0.279847 0.763844 O\n0.279847 0.020244 0.936065 O\n0.486156 0.313935 0.229756 O\n0.229756 0.486156 0.313935 O\n",
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"formula_full": "Na12 Mg4 C8 S2 O32",
"formula_reduced": "Na6Mg2C4SO16",
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"spacegroup": 203
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{
"id": "mp-973536",
"created_at": "2022-09-04T14:39:59.126788Z",
"structure_string": "Lu1 U1 O3\n1.0\n4.192118 0.000000 0.000000\n0.000000 4.192118 0.000000\n0.000000 0.000000 4.192118\nLu U O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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},
{
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"structure_string": "Tc1 Mo1 W2\n1.0\n-4.549125 5.484859 7.636081\n4.549125 -5.484859 7.636081\n4.549125 5.484859 -7.636081\nTc Mo W\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Mo\n0.000000 0.251915 0.251915 W\n0.000000 0.748085 0.748085 W\n",
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{
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"structure_string": "Cr4 Ge2 C2\n1.0\n1.470244 -2.546538 0.000000\n1.470244 2.546538 0.000000\n0.000000 0.000000 12.029368\nCr Ge C\n4 2 2\ndirect\n0.333333 0.666667 0.414681 Cr\n0.666667 0.333333 0.585319 Cr\n0.666667 0.333333 0.914681 Cr\n0.333333 0.666667 0.085319 Cr\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Np4 Sb8\n1.0\n3.065460 -3.087307 0.000000\n3.065460 3.087307 0.000000\n0.000000 0.000000 17.247987\nNp Sb\n4 8\ndirect\n0.360665 0.360665 0.892317 Np\n0.639335 0.639335 0.107683 Np\n0.139335 0.139335 0.392317 Np\n0.860665 0.860665 0.607683 Np\n0.359834 0.359834 0.569485 Sb\n0.640166 0.640166 0.430515 Sb\n0.140166 0.140166 0.069485 Sb\n0.859834 0.859834 0.930515 Sb\n0.372389 0.872389 0.750000 Sb\n0.127611 0.627611 0.250000 Sb\n0.627611 0.127611 0.250000 Sb\n0.872389 0.372389 0.750000 Sb\n",
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{
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{
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{
"id": "mp-1193749",
"created_at": "2022-09-04T14:39:59.087534Z",
"structure_string": "Rb4 Mg4 P4 O16\n1.0\n5.516733 0.000000 0.000000\n0.000000 8.920225 0.000000\n0.000000 0.000000 9.927100\nRb Mg P O\n4 4 4 16\ndirect\n0.250000 0.001054 0.681072 Rb\n0.250000 0.501054 0.818928 Rb\n0.750000 0.998946 0.318928 Rb\n0.750000 0.498946 0.181072 Rb\n0.250000 0.325304 0.418468 Mg\n0.250000 0.825304 0.081532 Mg\n0.750000 0.674696 0.581532 Mg\n0.750000 0.174696 0.918468 Mg\n0.750000 0.287389 0.585100 P\n0.750000 0.787389 0.914900 P\n0.250000 0.712611 0.414900 P\n0.250000 0.212611 0.085100 P\n0.750000 0.223529 0.729639 O\n0.750000 0.723529 0.770361 O\n0.250000 0.776471 0.270361 O\n0.250000 0.276471 0.229639 O\n0.750000 0.459870 0.588481 O\n0.750000 0.959870 0.911519 O\n0.250000 0.540130 0.411519 O\n0.250000 0.040130 0.088481 O\n0.978378 0.228563 0.509682 O\n0.521622 0.728563 0.990318 O\n0.478378 0.771437 0.490318 O\n0.021622 0.271437 0.009682 O\n0.021622 0.771437 0.490318 O\n0.478378 0.271437 0.009682 O\n0.521622 0.228563 0.509682 O\n0.978378 0.728563 0.990318 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P-Rb",
"density": 2.78381547671324,
"density_atomic": 0.05731626213351553,
"volume": 488.517550826593,
"volume_molar": 10.506862338600705,
"formula_full": "Rb4 Mg4 P4 O16",
"formula_reduced": "RbMgPO4",
"formula_anonymous": "ABCD4",
"energy": -192.33041905,
"energy_per_atom": -6.8689435375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.33841905,
"band_gap": 4.070600000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.719000Z",
"spacegroup": 62
},
{
"id": "mp-1223333",
"created_at": "2022-09-04T14:39:59.089971Z",
"structure_string": "K1 Sr2 Bi3 O9\n1.0\n3.062766 -5.304867 0.000000\n3.062766 5.304867 0.000000\n0.000000 0.000000 7.554042\nK Sr Bi O\n1 2 3 9\ndirect\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.637096 Sr\n0.666667 0.333333 0.362904 Sr\n0.333333 0.666667 0.159242 Bi\n0.000000 0.000000 0.500000 Bi\n0.666667 0.333333 0.840758 Bi\n0.000000 0.500000 0.000000 O\n0.651630 0.825815 0.352390 O\n0.348370 0.174185 0.647610 O\n0.174185 0.825815 0.352390 O\n0.825815 0.174185 0.647610 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.174185 0.348370 0.352390 O\n0.825815 0.651630 0.647610 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"K",
"Sr",
"Bi",
"O"
],
"chemical_system": "Bi-K-O-Sr",
"density": 6.6651274120332555,
"density_atomic": 0.06110736414232811,
"volume": 245.46959618586683,
"volume_molar": 9.85501640354433,
"formula_full": "K1 Sr2 Bi3 O9",
"formula_reduced": "KSr2(BiO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -90.34578723,
"energy_per_atom": -6.023052482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.16278723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.583000Z",
"spacegroup": 164
}
]
}