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{
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{
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},
{
"id": "mp-1227809",
"created_at": "2022-09-04T14:47:31.068974Z",
"structure_string": "Ba2 Sr4 U2 O12\n1.0\n0.000000 -6.318741 0.000000\n-6.189510 0.000000 -0.061089\n0.053399 0.000000 -8.847756\nBa Sr U O\n2 4 2 12\ndirect\n0.538504 0.506794 0.249261 Ba\n0.961496 0.006794 0.749261 Ba\n0.508013 0.000744 0.499953 Sr\n0.991987 0.500744 0.999953 Sr\n0.450913 0.496134 0.747773 Sr\n0.049087 0.996134 0.247773 Sr\n0.494994 0.999587 0.999190 U\n0.005006 0.499587 0.499190 U\n0.284170 0.673784 0.454396 O\n0.215830 0.173784 0.954396 O\n0.722189 0.335776 0.558285 O\n0.777811 0.835776 0.058285 O\n0.186760 0.224209 0.542440 O\n0.313240 0.724209 0.042440 O\n0.837951 0.784972 0.448362 O\n0.662049 0.284972 0.948362 O\n0.048134 0.583966 0.727677 O\n0.451866 0.083966 0.227677 O\n0.971002 0.394035 0.272664 O\n0.528998 0.894035 0.772664 O\n",
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{
"id": "mp-1227830",
"created_at": "2022-09-04T14:41:04.543659Z",
"structure_string": "Ba2 Sr4 Sn6 O18\n1.0\n2.937548 5.047533 0.000000\n-2.937548 5.047533 0.000000\n0.000000 0.057249 14.284909\nBa Sr Sn O\n2 4 6 18\ndirect\n0.665632 0.668199 0.667039 Ba\n0.331801 0.334368 0.332961 Ba\n0.993305 0.006695 0.000000 Sr\n0.009750 0.990250 0.500000 Sr\n0.677291 0.655567 0.164755 Sr\n0.344433 0.322709 0.835245 Sr\n0.333661 0.333142 0.584254 Sn\n0.001643 0.999193 0.247440 Sn\n0.667008 0.665784 0.918319 Sn\n0.000807 0.998357 0.752560 Sn\n0.666858 0.666339 0.415746 Sn\n0.334216 0.332992 0.081681 Sn\n0.468120 0.984942 0.508066 O\n0.130742 0.648682 0.173335 O\n0.801686 0.307960 0.847734 O\n0.015058 0.531880 0.491934 O\n0.692040 0.198314 0.152266 O\n0.351318 0.869258 0.826665 O\n0.638254 0.161496 0.682398 O\n0.304455 0.827355 0.346135 O\n0.972777 0.464165 0.013625 O\n0.172645 0.695545 0.653865 O\n0.838504 0.361746 0.317602 O\n0.535835 0.027223 0.986375 O\n0.568928 0.431072 0.500000 O\n0.242805 0.089515 0.163660 O\n0.910485 0.757195 0.836340 O\n0.119372 0.213194 0.668277 O\n0.786806 0.880628 0.331723 O\n0.423764 0.576236 0.000000 O\n",
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{
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{
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:09.584288Z",
"structure_string": "Ba2 Sr4 I12\n1.0\n7.888207 0.000000 0.000000\n0.000000 7.888207 0.000000\n0.000000 0.000000 15.268682\nBa Sr I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.332237 Sr\n0.000000 0.000000 0.667763 Sr\n0.500000 0.500000 0.167763 Sr\n0.500000 0.500000 0.832237 Sr\n0.201655 0.798345 0.173403 I\n0.201655 0.798345 0.826597 I\n0.189461 0.810539 0.500000 I\n0.310539 0.310539 0.000000 I\n0.298345 0.298345 0.326597 I\n0.298345 0.298345 0.673403 I\n0.701655 0.701655 0.326597 I\n0.701655 0.701655 0.673403 I\n0.689461 0.689461 0.000000 I\n0.810539 0.189461 0.500000 I\n0.798345 0.201655 0.173403 I\n0.798345 0.201655 0.826597 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.7542460101336785,
"density_atomic": 0.018945861472141248,
"volume": 950.075562753793,
"volume_molar": 31.7860487307753,
"formula_full": "Ba2 Sr4 I12",
"formula_reduced": "BaSr2I6",
"formula_anonymous": "AB2C6",
"energy": -64.37785043,
"energy_per_atom": -3.5765472461111107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.82985043,
"band_gap": 3.764,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0437609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.555000Z",
"spacegroup": 136
},
{
"id": "mp-1228700",
"created_at": "2022-09-04T14:39:20.285278Z",
"structure_string": "Ba2 Sr3 Nb10 O30\n1.0\n4.064168 0.000000 0.000000\n0.000000 12.660596 0.000000\n0.000000 0.075933 12.663316\nBa Sr Nb O\n2 3 10 30\ndirect\n0.513366 0.831335 0.323306 Ba\n0.513366 0.168665 0.676694 Ba\n0.494022 0.320748 0.168292 Sr\n0.494022 0.679252 0.831708 Sr\n0.512126 0.500000 0.500000 Sr\n0.005036 0.420125 0.711253 Nb\n0.005036 0.579875 0.288747 Nb\n0.996332 0.927261 0.795862 Nb\n0.996332 0.072739 0.204138 Nb\n0.003579 0.711210 0.583351 Nb\n0.003579 0.288790 0.416649 Nb\n0.996746 0.794175 0.071878 Nb\n0.996746 0.205825 0.928122 Nb\n0.996341 0.500000 0.000000 Nb\n0.995582 0.000000 0.500000 Nb\n0.044163 0.361629 0.564888 O\n0.044163 0.638371 0.435112 O\n0.049591 0.854837 0.932252 O\n0.049591 0.145163 0.067748 O\n0.046742 0.563358 0.634548 O\n0.046742 0.436642 0.365452 O\n0.042432 0.931336 0.148108 O\n0.042432 0.068664 0.851892 O\n0.045689 0.508820 0.840819 O\n0.045689 0.491180 0.159181 O\n0.044240 0.001672 0.655956 O\n0.044240 0.998328 0.344044 O\n0.041159 0.841494 0.495066 O\n0.041159 0.158506 0.504934 O\n0.047563 0.657021 0.993855 O\n0.047563 0.342979 0.006145 O\n0.538793 0.500000 0.000000 O\n0.536309 0.000000 0.500000 O\n0.040890 0.279733 0.778261 O\n0.040890 0.720267 0.221739 O\n0.038949 0.769294 0.727635 O\n0.038949 0.230706 0.272365 O\n0.539689 0.418721 0.700278 O\n0.539689 0.581279 0.299722 O\n0.540734 0.910312 0.790482 O\n0.540734 0.089688 0.209518 O\n0.538670 0.700714 0.584258 O\n0.538670 0.299286 0.415742 O\n0.541233 0.791013 0.085883 O\n0.541233 0.208987 0.914117 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
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"Sr",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Sr",
"density": 4.960707274240572,
"density_atomic": 0.06906201837842546,
"volume": 651.588254392196,
"volume_molar": 8.719902634472206,
"formula_full": "Ba2 Sr3 Nb10 O30",
"formula_reduced": "Ba2Sr3Nb10O30",
"formula_anonymous": "A2B3C10D30",
"energy": -401.7424953600001,
"energy_per_atom": -8.927611008000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.13249536,
"band_gap": 2.326,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.847000Z",
"spacegroup": 3
}
]
}