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{
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{
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{
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"structure_string": "H4 S8 N4 Cl8 O16\n1.0\n10.209343 0.000000 0.000000\n0.000000 7.897775 0.000000\n0.000000 3.214840 8.990627\nH S N Cl O\n4 8 4 8 16\ndirect\n0.732618 0.869415 0.342539 H\n0.232618 0.130585 0.157461 H\n0.267382 0.130585 0.657461 H\n0.767382 0.869415 0.842539 H\n0.698299 0.079123 0.107258 S\n0.198299 0.920877 0.392742 S\n0.301701 0.920877 0.892742 S\n0.801701 0.079123 0.607258 S\n0.770307 0.690386 0.198986 S\n0.270307 0.309614 0.301014 S\n0.229693 0.309614 0.801014 S\n0.729693 0.690386 0.698986 S\n0.740337 0.880660 0.231959 N\n0.240337 0.119340 0.268041 N\n0.259663 0.119340 0.768041 N\n0.759663 0.880660 0.731959 N\n0.872354 0.211453 0.066407 Cl\n0.372354 0.788547 0.433593 Cl\n0.127646 0.788547 0.933593 Cl\n0.627646 0.211453 0.566407 Cl\n0.589996 0.597727 0.175075 Cl\n0.089996 0.402273 0.324925 Cl\n0.410004 0.402273 0.824925 Cl\n0.910004 0.597727 0.675075 Cl\n0.616410 0.166085 0.183368 O\n0.116410 0.833915 0.316632 O\n0.383590 0.833915 0.816632 O\n0.883590 0.166085 0.683368 O\n0.659279 0.050380 0.972852 O\n0.159279 0.949620 0.527148 O\n0.340721 0.949620 0.027148 O\n0.840721 0.050380 0.472852 O\n0.825465 0.570089 0.333295 O\n0.325465 0.429911 0.166705 O\n0.174535 0.429911 0.666705 O\n0.674535 0.570089 0.833295 O\n0.836163 0.732097 0.058523 O\n0.336163 0.267903 0.441477 O\n0.163837 0.267903 0.941477 O\n0.663837 0.732097 0.558523 O\n",
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{
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"volume": 347.21138708107037,
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"updated_at": "2021-11-28T01:35:55.696000Z",
"spacegroup": 38
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{
"id": "mp-21214",
"created_at": "2022-09-04T14:44:55.822094Z",
"structure_string": "Pb1 Se1\n1.0\n3.784322 0.000000 0.000000\n0.000000 3.784322 0.000000\n0.000000 0.000000 3.784322\nPb Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Se\n",
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{
"id": "mp-6312",
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"structure_string": "Sr8 Cu4 C4 O20\n1.0\n-3.934426 3.934426 7.648541\n3.934426 -3.934426 7.648541\n3.934426 3.934426 -7.648541\nSr Cu C O\n8 4 4 20\ndirect\n0.127505 0.127505 0.000000 Sr\n0.872495 0.872495 0.000000 Sr\n0.350186 0.350186 0.000000 Sr\n0.649814 0.649814 0.000000 Sr\n0.134233 0.634233 0.500000 Sr\n0.365767 0.865767 0.500000 Sr\n0.865767 0.365767 0.500000 Sr\n0.634233 0.134233 0.500000 Sr\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.736701 0.250340 0.987041 C\n0.263299 0.749660 0.012959 C\n0.749660 0.736701 0.486361 C\n0.250340 0.263299 0.513639 C\n0.083610 0.267230 0.350840 O\n0.267230 0.916390 0.183620 O\n0.732770 0.083610 0.816380 O\n0.916390 0.732770 0.649160 O\n0.404159 0.333878 0.595168 O\n0.191008 0.595841 0.929718 O\n0.666122 0.261290 0.070282 O\n0.738710 0.808992 0.404832 O\n0.333878 0.738710 0.929718 O\n0.808992 0.404159 0.070282 O\n0.261290 0.191008 0.595168 O\n0.595841 0.666122 0.404832 O\n0.988256 0.237849 0.751709 O\n0.763452 0.011744 0.249593 O\n0.762151 0.513860 0.750407 O\n0.486140 0.236548 0.248291 O\n0.513860 0.763452 0.751709 O\n0.237849 0.486140 0.249593 O\n0.236548 0.988256 0.750407 O\n0.011744 0.762151 0.248291 O\n",
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{
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{
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{
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{
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{
"id": "mp-1194662",
"created_at": "2022-09-04T14:43:00.324631Z",
"structure_string": "K12 Tb4 Ge12 H8 O40\n1.0\n0.000000 0.000000 6.113964\n13.761506 0.000000 0.000000\n0.000000 14.087875 0.000000\nK Tb Ge H O\n12 4 12 8 40\ndirect\n0.419528 0.631276 0.250000 K\n0.080472 0.131276 0.250000 K\n0.580472 0.368724 0.750000 K\n0.919528 0.868724 0.750000 K\n0.089747 0.635210 0.015202 K\n0.410253 0.135210 0.484798 K\n0.910253 0.364790 0.515202 K\n0.589747 0.864790 0.984798 K\n0.910253 0.364790 0.984798 K\n0.589747 0.864790 0.515202 K\n0.089747 0.635210 0.484798 K\n0.410253 0.135210 0.015202 K\n0.589551 0.959119 0.250000 Tb\n0.910449 0.459119 0.250000 Tb\n0.410449 0.040881 0.750000 Tb\n0.089551 0.540881 0.750000 Tb\n0.912693 0.744515 0.250000 Ge\n0.587307 0.244515 0.250000 Ge\n0.087307 0.255485 0.750000 Ge\n0.412693 0.755485 0.750000 Ge\n0.091176 0.901128 0.103512 Ge\n0.408824 0.401128 0.396488 Ge\n0.908824 0.098872 0.603512 Ge\n0.591176 0.598872 0.896488 Ge\n0.908824 0.098872 0.896488 Ge\n0.591176 0.598872 0.603512 Ge\n0.091176 0.901128 0.396488 Ge\n0.408824 0.401128 0.103512 Ge\n0.116213 0.924890 0.937604 H\n0.383787 0.424890 0.562396 H\n0.883787 0.075110 0.437604 H\n0.616213 0.575110 0.062396 H\n0.883787 0.075110 0.062396 H\n0.616213 0.575110 0.437604 H\n0.116213 0.924890 0.562396 H\n0.383787 0.424890 0.937604 H\n0.656346 0.797437 0.250000 O\n0.843654 0.297437 0.250000 O\n0.343654 0.202563 0.750000 O\n0.156346 0.702563 0.750000 O\n0.923630 0.619292 0.250000 O\n0.576370 0.119292 0.250000 O\n0.076370 0.380708 0.750000 O\n0.423630 0.880708 0.750000 O\n0.086816 0.866188 0.978775 O\n0.413184 0.366188 0.521225 O\n0.913184 0.133812 0.478775 O\n0.586816 0.633812 0.021225 O\n0.913184 0.133812 0.021225 O\n0.586816 0.633812 0.478775 O\n0.086816 0.866188 0.521225 O\n0.413184 0.366188 0.978775 O\n0.338412 0.957862 0.129971 O\n0.161588 0.457863 0.370029 O\n0.661588 0.042138 0.629971 O\n0.838412 0.542138 0.870029 O\n0.661588 0.042138 0.870029 O\n0.838412 0.542138 0.629971 O\n0.338412 0.957862 0.370029 O\n0.161588 0.457863 0.129971 O\n0.078808 0.778965 0.148983 O\n0.421192 0.278965 0.351017 O\n0.921192 0.221035 0.648983 O\n0.578808 0.721035 0.851017 O\n0.921192 0.221035 0.851017 O\n0.578808 0.721035 0.648983 O\n0.078808 0.778965 0.351017 O\n0.421192 0.278965 0.148983 O\n0.860251 0.971252 0.131576 O\n0.639749 0.471252 0.368424 O\n0.139749 0.028748 0.631576 O\n0.360251 0.528748 0.868424 O\n0.139749 0.028748 0.868424 O\n0.360251 0.528748 0.631576 O\n0.860251 0.971252 0.368424 O\n0.639749 0.471252 0.131576 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Tb",
"Ge",
"H",
"O"
],
"chemical_system": "Ge-H-K-O-Tb",
"density": 3.676867479502256,
"density_atomic": 0.06411789585053336,
"volume": 1185.3165016076834,
"volume_molar": 9.392293181358205,
"formula_full": "K12 Tb4 Ge12 H8 O40",
"formula_reduced": "K3TbGe3(HO5)2",
"formula_anonymous": "AB2C3D3E10",
"energy": -487.85618669,
"energy_per_atom": -6.41916035118421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.37618669,
"band_gap": 3.9615,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.340000Z",
"spacegroup": 62
},
{
"id": "mp-1214347",
"created_at": "2022-09-04T14:43:00.326613Z",
"structure_string": "Ca3 Sn1 F6\n1.0\n-3.482715 -7.191090 2.141636\n-3.859379 7.954066 -0.779543\n2.741289 5.127589 -4.990870\nCa Sn F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Sn\n0.692905 0.184548 0.980523 F\n0.307095 0.815452 0.019477 F\n0.188366 0.193700 0.803552 F\n0.811634 0.806300 0.196448 F\n0.515194 0.544108 0.684037 F\n0.484806 0.455892 0.315963 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"F"
],
"chemical_system": "Ca-F-Sn",
"density": 3.098631555250012,
"density_atomic": 0.05287213255606985,
"volume": 189.13555244618132,
"volume_molar": 11.390009195512661,
"formula_full": "Ca3 Sn1 F6",
"formula_reduced": "Ca3SnF6",
"formula_anonymous": "AB3C6",
"energy": -55.65544617,
"energy_per_atom": -5.565544617,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.88344617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.948000Z",
"spacegroup": 2
}
]
}