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{
"id": "mp-1021488",
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"spacegroup": 51
},
{
"id": "mp-1215204",
"created_at": "2022-09-04T14:44:11.383566Z",
"structure_string": "Zr1 Ti2 O1\n1.0\n2.340333 -4.228141 0.000000\n2.340333 4.228141 0.000000\n0.000000 0.000000 3.032517\nZr Ti O\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.671315 0.328685 0.500000 Ti\n0.328685 0.671315 0.500000 Ti\n0.500000 0.500000 0.000000 O\n",
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"spacegroup": 65
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{
"id": "mp-1216388",
"created_at": "2022-09-04T14:44:11.383164Z",
"structure_string": "Zr18 Co5 Sn4\n1.0\n3.349441 0.000000 0.000000\n0.000000 8.013171 0.000000\n0.000000 4.002659 20.817269\nZr Co Sn\n18 5 4\ndirect\n0.000000 0.757349 0.000690 Zr\n0.000000 0.422301 0.664588 Zr\n0.000000 0.089018 0.331516 Zr\n0.000000 0.746252 0.748004 Zr\n0.000000 0.412452 0.414304 Zr\n0.000000 0.077473 0.083393 Zr\n0.000000 0.162937 0.920467 Zr\n0.000000 0.831154 0.584760 Zr\n0.000000 0.499747 0.252788 Zr\n0.500000 0.062594 0.665717 Zr\n0.500000 0.739347 0.348728 Zr\n0.500000 0.404681 0.015950 Zr\n0.500000 0.867458 0.868580 Zr\n0.500000 0.568176 0.520215 Zr\n0.500000 0.236430 0.188196 Zr\n0.500000 0.403921 0.798521 Zr\n0.500000 0.026872 0.462266 Zr\n0.500000 0.691354 0.130812 Zr\n0.500000 0.001550 0.001473 Co\n0.500000 0.665631 0.664863 Co\n0.500000 0.333508 0.333413 Co\n0.000000 0.778119 0.445278 Co\n0.000000 0.444071 0.110652 Co\n0.000000 0.548904 0.893565 Sn\n0.000000 0.227766 0.551031 Sn\n0.000000 0.889240 0.222467 Sn\n0.000000 0.111394 0.777763 Sn\n",
"nsites": 27,
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"density": 7.167087485496225,
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"formula_full": "Zr18 Co5 Sn4",
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"spacegroup": 6
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{
"id": "mp-1216646",
"created_at": "2022-09-04T14:44:11.542908Z",
"structure_string": "Ti1 V1\n1.0\n1.565733 -2.203831 0.000000\n1.565733 2.203831 0.000000\n0.000000 0.000000 4.412961\nTi V\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 V\n",
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"density": 5.387500532093173,
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"volume": 30.454822859831598,
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"formula_full": "Ti1 V1",
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"updated_at": "2021-11-28T01:36:32.847000Z",
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{
"id": "mp-29374",
"created_at": "2022-09-04T14:44:11.392973Z",
"structure_string": "K4 Ga4 Sb16\n1.0\n4.275338 0.000000 0.000000\n0.000000 10.570687 0.000000\n0.000000 0.000000 18.212415\nK Ga Sb\n4 4 16\ndirect\n0.750000 0.178401 0.434453 K\n0.250000 0.821599 0.565547 K\n0.750000 0.678401 0.065547 K\n0.250000 0.321599 0.934453 K\n0.750000 0.317257 0.630936 Ga\n0.250000 0.682743 0.369064 Ga\n0.750000 0.817257 0.869064 Ga\n0.250000 0.182743 0.130936 Ga\n0.750000 0.830739 0.397936 Sb\n0.250000 0.169261 0.602064 Sb\n0.750000 0.330739 0.102064 Sb\n0.250000 0.669261 0.897936 Sb\n0.750000 0.388761 0.773329 Sb\n0.250000 0.611239 0.226671 Sb\n0.750000 0.888761 0.726671 Sb\n0.250000 0.111239 0.273329 Sb\n0.750000 0.533479 0.550262 Sb\n0.250000 0.466521 0.449738 Sb\n0.750000 0.033479 0.949738 Sb\n0.250000 0.966521 0.050262 Sb\n0.750000 0.929028 0.250984 Sb\n0.250000 0.070972 0.749016 Sb\n0.750000 0.429028 0.249016 Sb\n0.250000 0.570972 0.750984 Sb\n",
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"formula_full": "K4 Ga4 Sb16",
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{
"id": "mp-1215327",
"created_at": "2022-09-04T14:44:11.408774Z",
"structure_string": "Zr4 Al4 Ir4\n1.0\n2.696540 -4.619150 0.000000\n2.696540 4.619150 0.000000\n0.000000 0.000000 8.290068\nZr Al Ir\n4 4 4\ndirect\n0.334637 0.665363 0.208187 Zr\n0.670231 0.329769 0.322501 Zr\n0.670231 0.329769 0.677499 Zr\n0.334637 0.665363 0.791813 Zr\n0.994421 0.005579 0.254716 Al\n0.994421 0.005579 0.745284 Al\n0.828797 0.655219 0.000000 Al\n0.344781 0.171203 0.000000 Al\n0.830485 0.169515 0.000000 Ir\n0.169527 0.337977 0.500000 Ir\n0.662023 0.830473 0.500000 Ir\n0.166201 0.833799 0.500000 Ir\n",
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"formula_full": "Zr4 Al4 Ir4",
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{
"id": "mp-1516939",
"created_at": "2022-09-04T14:44:11.412806Z",
"structure_string": "Ba1 Na1 Hf1 Bi1 O6\n1.0\n0.000000 -4.194561 -4.194561\n4.194561 0.000000 -4.194561\n4.194561 -4.194561 0.000000\nBa Na Hf Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Bi\n0.747050 0.252950 0.252950 O\n0.252950 0.747050 0.747050 O\n0.747050 0.252950 0.747050 O\n0.252950 0.747050 0.252950 O\n0.747050 0.747050 0.252950 O\n0.252950 0.252950 0.747050 O\n",
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"formula_full": "Ba1 Na1 Hf1 Bi1 O6",
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{
"id": "mp-1201754",
"created_at": "2022-09-04T14:44:11.416358Z",
"structure_string": "Np8 H8 Se4 O40\n1.0\n10.539659 0.000000 0.000000\n0.000000 6.011511 0.000000\n-1.491351 0.000000 13.458167\nNp H Se O\n8 8 4 40\ndirect\n0.102224 0.207874 0.187480 Np\n0.897776 0.707874 0.312520 Np\n0.897776 0.792126 0.812520 Np\n0.102224 0.292126 0.687480 Np\n0.386697 0.720116 0.172744 Np\n0.613303 0.220116 0.327256 Np\n0.613303 0.279884 0.827256 Np\n0.386697 0.779884 0.672744 Np\n0.046012 0.292246 0.456700 H\n0.953988 0.792246 0.043300 H\n0.953988 0.707754 0.543300 H\n0.046012 0.207754 0.956700 H\n0.144720 0.482442 0.483974 H\n0.855280 0.982442 0.016026 H\n0.855280 0.517558 0.516026 H\n0.144720 0.017558 0.983974 H\n0.241640 0.899552 0.400148 Se\n0.758360 0.399552 0.099852 Se\n0.758360 0.100448 0.599852 Se\n0.241640 0.600448 0.900148 Se\n0.017118 0.939116 0.206024 O\n0.982882 0.439116 0.293976 O\n0.982882 0.060884 0.793976 O\n0.017118 0.560884 0.706024 O\n0.095627 0.806269 0.420589 O\n0.904373 0.306269 0.079411 O\n0.904373 0.193731 0.579411 O\n0.095627 0.693731 0.920589 O\n0.112302 0.342292 0.507557 O\n0.887698 0.842292 0.992443 O\n0.887698 0.657708 0.492443 O\n0.112302 0.157708 0.007557 O\n0.188032 0.468493 0.170139 O\n0.811968 0.968493 0.329861 O\n0.811968 0.531507 0.829861 O\n0.188032 0.031507 0.670139 O\n0.272991 0.957154 0.145034 O\n0.727009 0.457154 0.354966 O\n0.727009 0.042846 0.854966 O\n0.272991 0.542846 0.645034 O\n0.310127 0.708295 0.332916 O\n0.689873 0.208295 0.167084 O\n0.689873 0.291705 0.667084 O\n0.310127 0.791705 0.832916 O\n0.326505 0.549933 0.007153 O\n0.673495 0.049933 0.492847 O\n0.673495 0.450067 0.992847 O\n0.326505 0.950067 0.507153 O\n0.522539 0.964790 0.286889 O\n0.477461 0.464790 0.213111 O\n0.477461 0.035210 0.713111 O\n0.522539 0.535210 0.786889 O\n0.507763 0.822275 0.095942 O\n0.492237 0.322275 0.404058 O\n0.492237 0.177725 0.904058 O\n0.507763 0.677725 0.595942 O\n0.776173 0.639270 0.165417 O\n0.223827 0.139270 0.334583 O\n0.223827 0.360730 0.834583 O\n0.776173 0.860730 0.665417 O\n",
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},
{
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"created_at": "2022-09-04T14:44:11.421088Z",
"structure_string": "Ba4 Br8 O4\n1.0\n4.777695 0.000000 0.000000\n0.000000 9.031214 0.000000\n0.000000 0.000000 10.887149\nBa Br O\n4 8 4\ndirect\n0.250000 0.231415 0.891130 Ba\n0.250000 0.731415 0.608870 Ba\n0.750000 0.768585 0.108870 Ba\n0.750000 0.268585 0.391130 Ba\n0.750000 0.132327 0.098971 Br\n0.750000 0.632327 0.401029 Br\n0.250000 0.867673 0.901029 Br\n0.250000 0.367673 0.598971 Br\n0.750000 0.051096 0.679292 Br\n0.750000 0.551096 0.820708 Br\n0.250000 0.948904 0.320708 Br\n0.250000 0.448904 0.179292 Br\n0.750000 0.351536 0.847454 O\n0.750000 0.851536 0.652546 O\n0.250000 0.648464 0.152546 O\n0.250000 0.148464 0.347454 O\n",
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"volume": 469.76290718373434,
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"formula_full": "Ba4 Br8 O4",
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{
"id": "mp-1220253",
"created_at": "2022-09-04T14:44:11.427604Z",
"structure_string": "Nd4 Mn3 Ni1 O12\n1.0\n5.462759 0.000000 0.000000\n0.056231 5.667869 0.000000\n0.050484 0.025139 7.809592\nNd Mn Ni O\n4 3 1 12\ndirect\n0.487693 0.554413 0.752508 Nd\n0.015801 0.058925 0.753964 Nd\n0.512307 0.445587 0.247492 Nd\n0.984199 0.941075 0.246036 Nd\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Ni\n0.215171 0.801119 0.955582 O\n0.292484 0.298268 0.548450 O\n0.782706 0.194767 0.450436 O\n0.696848 0.715308 0.046840 O\n0.784829 0.198881 0.044418 O\n0.707516 0.701732 0.451550 O\n0.217294 0.805233 0.549564 O\n0.303152 0.284692 0.953160 O\n0.591498 0.975332 0.757246 O\n0.913537 0.477627 0.743363 O\n0.408502 0.024668 0.242754 O\n0.086463 0.522373 0.256637 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Nd",
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Nd-Ni-O",
"density": 6.815623100638988,
"density_atomic": 0.08271224430216162,
"volume": 241.80216809178415,
"volume_molar": 7.280833461609523,
"formula_full": "Nd4 Mn3 Ni1 O12",
"formula_reduced": "Nd4Mn3NiO12",
"formula_anonymous": "AB3C4D12",
"energy": -169.08211265999998,
"energy_per_atom": -8.454105633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.29311266,
"band_gap": 0.1013999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.03134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.911000Z",
"spacegroup": 2
},
{
"id": "mp-556797",
"created_at": "2022-09-04T14:44:02.038362Z",
"structure_string": "K4 Si6 Sn2 O18\n1.0\n5.824399 -5.164155 0.000000\n5.824399 5.164155 0.000000\n1.245645 0.000000 7.683781\nK Si Sn O\n4 6 2 18\ndirect\n0.010179 0.226661 0.771825 K\n0.501663 0.501663 0.501663 K\n0.771825 0.010179 0.226661 K\n0.226661 0.771825 0.010179 K\n0.451157 0.982141 0.555130 Si\n0.555130 0.451157 0.982141 Si\n0.487493 0.104589 0.898697 Si\n0.104589 0.898697 0.487493 Si\n0.982141 0.555130 0.451157 Si\n0.898697 0.487493 0.104589 Si\n0.254394 0.254394 0.254394 Sn\n0.773512 0.773512 0.773512 Sn\n0.899798 0.677381 0.991463 O\n0.557055 0.643483 0.875435 O\n0.081649 0.364970 0.078117 O\n0.151041 0.410077 0.451482 O\n0.517375 0.313232 0.847055 O\n0.875435 0.557055 0.643483 O\n0.991463 0.899798 0.677381 O\n0.078117 0.081649 0.364970 O\n0.364970 0.078117 0.081649 O\n0.677381 0.991463 0.899798 O\n0.748899 0.376851 0.047893 O\n0.410077 0.451482 0.151041 O\n0.643483 0.875435 0.557055 O\n0.047893 0.748899 0.376851 O\n0.451482 0.151041 0.410077 O\n0.313232 0.847055 0.517375 O\n0.847055 0.517375 0.313232 O\n0.376851 0.047893 0.748899 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"Si",
"Sn",
"O"
],
"chemical_system": "K-O-Si-Sn",
"density": 3.054736685497257,
"density_atomic": 0.06490316761694878,
"volume": 462.2270545723845,
"volume_molar": 9.278654619050336,
"formula_full": "K4 Si6 Sn2 O18",
"formula_reduced": "K2Si3SnO9",
"formula_anonymous": "AB2C3D9",
"energy": -220.63615191,
"energy_per_atom": -7.354538397,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.27015191,
"band_gap": 3.937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.512000Z",
"spacegroup": 146
}
]
}