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{
"id": "mp-4170",
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{
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{
"id": "mp-1104326",
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"nsites": 12,
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"elements": [
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"formula_full": "Ho2 V2 O8",
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"spacegroup": 141
},
{
"id": "mp-18571",
"created_at": "2022-09-04T14:46:00.300801Z",
"structure_string": "Ba4 Cr4 O16\n1.0\n5.686482 0.000000 0.000000\n0.000000 7.459997 0.000000\n0.000000 0.000000 9.208388\nBa Cr O\n4 4 16\ndirect\n0.250000 0.345161 0.683530 Ba\n0.750000 0.654839 0.316470 Ba\n0.750000 0.845161 0.816470 Ba\n0.250000 0.154839 0.183530 Ba\n0.250000 0.692315 0.056441 Cr\n0.750000 0.307685 0.943559 Cr\n0.750000 0.192315 0.443559 Cr\n0.250000 0.807685 0.556441 Cr\n0.511003 0.180007 0.919549 O\n0.011003 0.819993 0.080451 O\n0.488997 0.680007 0.580451 O\n0.988997 0.319993 0.419549 O\n0.488997 0.819993 0.080451 O\n0.988997 0.180007 0.919549 O\n0.511003 0.319993 0.419549 O\n0.011003 0.680007 0.580451 O\n0.250000 0.885895 0.388415 O\n0.750000 0.114105 0.611585 O\n0.750000 0.385895 0.111585 O\n0.250000 0.614105 0.888415 O\n0.250000 0.969941 0.679385 O\n0.750000 0.030059 0.320615 O\n0.750000 0.469941 0.820615 O\n0.250000 0.530059 0.179385 O\n",
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},
{
"id": "mp-1198682",
"created_at": "2022-09-04T14:46:00.302161Z",
"structure_string": "Ga2 P2 H18 C6 Cl6 O2\n1.0\n5.431114 4.302533 0.000000\n-5.431114 4.302533 0.000000\n0.000000 3.291427 12.621896\nGa P H C Cl O\n2 2 18 6 6 2\ndirect\n0.044305 0.541619 0.486300 Ga\n0.541619 0.044305 0.986300 Ga\n0.235710 0.723410 0.678096 P\n0.723410 0.235710 0.178096 P\n0.547902 0.868998 0.552962 H\n0.868998 0.547902 0.052962 H\n0.561709 0.937290 0.678650 H\n0.937290 0.561709 0.178650 H\n0.430560 0.058965 0.591488 H\n0.058965 0.430560 0.091488 H\n0.164453 0.392745 0.786866 H\n0.392745 0.164453 0.286866 H\n0.410458 0.543794 0.788778 H\n0.543794 0.410458 0.288778 H\n0.369259 0.434742 0.676080 H\n0.434742 0.369259 0.176080 H\n0.056884 0.951147 0.742775 H\n0.951147 0.056884 0.242775 H\n0.180050 0.844900 0.840077 H\n0.844900 0.180050 0.340077 H\n0.951102 0.696527 0.814529 H\n0.696527 0.951102 0.314529 H\n0.465675 0.915681 0.619705 C\n0.915681 0.465675 0.119705 C\n0.300905 0.502325 0.738360 C\n0.502325 0.300905 0.238360 C\n0.092589 0.812647 0.778623 C\n0.812647 0.092589 0.278623 C\n0.084136 0.236112 0.523874 Cl\n0.236112 0.084136 0.023874 Cl\n0.728495 0.530391 0.478842 Cl\n0.530391 0.728495 0.978842 Cl\n0.241765 0.713906 0.336766 Cl\n0.713906 0.241765 0.836766 Cl\n0.104105 0.679700 0.594830 O\n0.679700 0.104105 0.094830 O\n",
"nsites": 36,
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"elements": [
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"density": 1.5097439516684472,
"density_atomic": 0.06102879273479825,
"volume": 589.8855013639,
"volume_molar": 9.867704226379383,
"formula_full": "Ga2 P2 H18 C6 Cl6 O2",
"formula_reduced": "GaPH9C3Cl3O",
"formula_anonymous": "ABCD3E3F9",
"energy": -181.47083294,
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"spacegroup": 9
},
{
"id": "mp-1237295",
"created_at": "2022-09-04T14:46:01.673158Z",
"structure_string": "Bi2 Os6 C18 O18\n1.0\n7.647212 0.000000 0.000000\n-2.476794 9.240793 0.000000\n-3.442752 -1.222811 12.536783\nBi Os C O\n2 6 18 18\ndirect\n0.498655 0.206991 0.582375 Bi\n0.501345 0.793009 0.417625 Bi\n0.686640 0.246600 0.824937 Os\n0.313360 0.753400 0.175063 Os\n0.532990 0.445738 0.721119 Os\n0.467010 0.554262 0.278881 Os\n0.325438 0.104952 0.740619 Os\n0.674562 0.895048 0.259381 Os\n0.899678 0.367593 0.790707 C\n0.100322 0.632407 0.209293 C\n0.818438 0.272529 0.971755 C\n0.181562 0.727471 0.028245 C\n0.714513 0.055949 0.808010 C\n0.285487 0.944051 0.191990 C\n0.699422 0.603641 0.684559 C\n0.300578 0.396359 0.315441 C\n0.330710 0.483511 0.615031 C\n0.669290 0.516489 0.384969 C\n0.514435 0.546910 0.845197 C\n0.485565 0.453090 0.154803 C\n0.094424 0.111692 0.644509 C\n0.905576 0.888308 0.355491 C\n0.261602 0.102255 0.873480 C\n0.738398 0.897745 0.126520 C\n0.265131 0.902484 0.711554 C\n0.734869 0.097516 0.288446 C\n0.031228 0.427842 0.764011 O\n0.968772 0.572158 0.235989 O\n0.900120 0.289137 0.062144 O\n0.099880 0.710863 0.937856 O\n0.742444 0.945140 0.789798 O\n0.257556 0.054860 0.210202 O\n0.809383 0.698890 0.662700 O\n0.190617 0.301110 0.337300 O\n0.209290 0.508511 0.549746 O\n0.790710 0.491489 0.450254 O\n0.493931 0.616075 0.913042 O\n0.506069 0.383925 0.086958 O\n0.951948 0.119103 0.587215 O\n0.048052 0.880897 0.412785 O\n0.204312 0.094145 0.947937 O\n0.795688 0.905855 0.052063 O\n0.244452 0.778100 0.697091 O\n0.755548 0.221900 0.302909 O\n",
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],
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"formula_full": "Bi2 Os6 C18 O18",
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{
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"structure_string": "Cu18 As6\n1.0\n3.515591 -6.089182 0.000000\n3.515591 6.089182 0.000000\n0.000000 0.000000 7.572958\nCu As\n18 6\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.333333 0.666667 0.159704 Cu\n0.666667 0.333333 0.340296 Cu\n0.666667 0.333333 0.840296 Cu\n0.333333 0.666667 0.659704 Cu\n0.671263 0.063708 0.083353 Cu\n0.936292 0.607555 0.083353 Cu\n0.392445 0.328737 0.083353 Cu\n0.607555 0.936292 0.416647 Cu\n0.328737 0.392445 0.416647 Cu\n0.063708 0.671263 0.416647 Cu\n0.328737 0.936292 0.916647 Cu\n0.063708 0.392445 0.916647 Cu\n0.607555 0.671263 0.916647 Cu\n0.392445 0.063708 0.583353 Cu\n0.671263 0.607555 0.583353 Cu\n0.936292 0.328737 0.583353 Cu\n0.303279 0.000000 0.250000 As\n0.000000 0.303279 0.250000 As\n0.696721 0.696721 0.250000 As\n0.696721 0.000000 0.750000 As\n0.000000 0.696721 0.750000 As\n0.303279 0.303279 0.750000 As\n",
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{
"id": "mp-1077479",
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"structure_string": "Eu2 Bi4\n1.0\n2.404900 -8.744652 0.000000\n2.404900 8.744652 0.000000\n0.000000 0.000000 4.627430\nEu Bi\n2 4\ndirect\n0.899098 0.100902 0.250000 Eu\n0.100902 0.899098 0.750000 Eu\n0.562505 0.437495 0.250000 Bi\n0.437495 0.562505 0.750000 Bi\n0.252660 0.747340 0.250000 Bi\n0.747340 0.252660 0.750000 Bi\n",
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"formula_full": "Eu2 Bi4",
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{
"id": "mp-864912",
"created_at": "2022-09-04T14:46:01.039548Z",
"structure_string": "Yb4 Ga4 Pt4\n1.0\n4.321337 0.000000 0.000000\n0.000000 7.080723 0.000000\n0.000000 0.000000 7.709453\nYb Ga Pt\n4 4 4\ndirect\n0.250000 0.983186 0.311792 Yb\n0.250000 0.483186 0.188208 Yb\n0.750000 0.016814 0.688208 Yb\n0.750000 0.516814 0.811792 Yb\n0.250000 0.338026 0.575345 Ga\n0.250000 0.838026 0.924655 Ga\n0.750000 0.661974 0.424655 Ga\n0.750000 0.161974 0.075345 Ga\n0.250000 0.212396 0.894243 Pt\n0.250000 0.712396 0.605757 Pt\n0.750000 0.787604 0.105757 Pt\n0.750000 0.287604 0.394243 Pt\n",
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{
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"created_at": "2022-09-04T14:46:00.200759Z",
"structure_string": "Rb4 Na2 Mn2 C12 N12\n1.0\n7.867507 0.000000 0.000000\n0.000000 7.332792 0.000000\n0.000000 7.188942 10.758178\nRb Na Mn C N\n4 2 2 12 12\ndirect\n0.927038 0.724748 0.751343 Rb\n0.427038 0.275252 0.748657 Rb\n0.072962 0.275252 0.248657 Rb\n0.572962 0.724748 0.251343 Rb\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.020630 0.103285 0.824274 C\n0.520630 0.896715 0.675726 C\n0.979370 0.896715 0.175726 C\n0.479370 0.103285 0.324274 C\n0.137271 0.251619 0.965721 C\n0.637271 0.748381 0.534279 C\n0.862729 0.748381 0.034279 C\n0.362729 0.251619 0.465721 C\n0.209289 0.825217 0.041772 C\n0.709289 0.174783 0.458228 C\n0.790711 0.174783 0.958228 C\n0.290711 0.825217 0.541772 C\n0.035221 0.166513 0.718815 N\n0.535221 0.833487 0.781185 N\n0.964779 0.833487 0.281185 N\n0.464779 0.166513 0.218815 N\n0.219953 0.402843 0.944270 N\n0.719953 0.597157 0.555730 N\n0.780047 0.597157 0.055730 N\n0.280047 0.402843 0.444270 N\n0.333136 0.718171 0.067153 N\n0.833136 0.281829 0.432847 N\n0.666864 0.281829 0.932847 N\n0.166864 0.718171 0.567153 N\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.12843895,
"band_gap": 1.9485,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.166000Z",
"spacegroup": 14
},
{
"id": "mp-3956",
"created_at": "2022-09-04T14:46:00.367050Z",
"structure_string": "Sr6 U2 O12\n1.0\n6.284188 0.000000 0.000000\n0.000000 6.053006 0.000000\n0.000000 6.002362 8.713430\nSr U O\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.048821 0.271669 0.242835 Sr\n0.548821 0.728331 0.257165 Sr\n0.451179 0.271669 0.742835 Sr\n0.951179 0.728331 0.757165 Sr\n0.500000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.227177 0.749868 0.576695 O\n0.727177 0.250132 0.923305 O\n0.323604 0.331713 0.450192 O\n0.823604 0.668287 0.049808 O\n0.062487 0.106242 0.775895 O\n0.562487 0.893758 0.724105 O\n0.272823 0.749868 0.076695 O\n0.772823 0.250132 0.423305 O\n0.937513 0.893758 0.224105 O\n0.437513 0.106242 0.275895 O\n0.676396 0.668287 0.549808 O\n0.176396 0.331713 0.950192 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"U",
"O"
],
"chemical_system": "O-Sr-U",
"density": 5.980817681117574,
"density_atomic": 0.060342121584519556,
"volume": 331.44343411901,
"volume_molar": 9.979995071212324,
"formula_full": "Sr6 U2 O12",
"formula_reduced": "Sr3UO6",
"formula_anonymous": "AB3C6",
"energy": -162.79117152,
"energy_per_atom": -8.139558576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -154.54717152,
"band_gap": 2.2134,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:37:19.333000Z",
"spacegroup": 14
},
{
"id": "mp-1192505",
"created_at": "2022-09-04T14:46:05.258185Z",
"structure_string": "Y4 W4 Br4 O16\n1.0\n7.035879 0.000000 0.000000\n-0.549623 7.328128 0.000000\n-3.421160 -2.900982 10.129209\nY W Br O\n4 4 4 16\ndirect\n0.660138 0.110329 0.730783 Y\n0.339862 0.889671 0.269217 Y\n0.379998 0.660062 0.767595 Y\n0.620002 0.339938 0.232405 Y\n0.728170 0.814598 0.133475 W\n0.271830 0.185402 0.866525 W\n0.768515 0.588571 0.626086 W\n0.231485 0.411429 0.373914 W\n0.264022 0.005199 0.519823 Br\n0.735978 0.994801 0.480177 Br\n0.190371 0.720623 0.981986 Br\n0.809629 0.279377 0.018014 Br\n0.656472 0.730316 0.956598 O\n0.343528 0.269684 0.043402 O\n0.999221 0.878380 0.205188 O\n0.000779 0.121620 0.794812 O\n0.636664 0.634911 0.199204 O\n0.363336 0.365089 0.800796 O\n0.402252 0.986274 0.816297 O\n0.597748 0.013726 0.183703 O\n0.037733 0.650053 0.669651 O\n0.962267 0.349947 0.330349 O\n0.721927 0.400965 0.698372 O\n0.278073 0.599035 0.301628 O\n0.665437 0.502164 0.447142 O\n0.334563 0.497836 0.552858 O\n0.654893 0.786175 0.702632 O\n0.345107 0.213825 0.297368 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Y",
"W",
"Br",
"O"
],
"chemical_system": "Br-O-W-Y",
"density": 5.298962867397569,
"density_atomic": 0.05361312110840093,
"volume": 522.2602120735801,
"volume_molar": 11.232587537337682,
"formula_full": "Y4 W4 Br4 O16",
"formula_reduced": "YWBrO4",
"formula_anonymous": "ABCD4",
"energy": -237.80465149,
"energy_per_atom": -8.4930232675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -206.92465149,
"band_gap": 2.7095,
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"total_magnetization": 0.0009087,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.853000Z",
"spacegroup": 2
}
]
}