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{
"id": "jvasp-55135",
"created_at": "2022-09-04T14:38:29.830938Z",
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"structure_string": "K2 Sr2 Nb4 O12 F2\n1.0\n3.907790 0.000043 -0.000255\n-0.000037 7.779363 -0.000072\n-1.953332 -3.889461 11.209787\nK Sr Nb O F\n2 2 4 12 2\ndirect\n0.237142 0.237113 0.474225 K\n0.762858 0.762886 0.525775 K\n-0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.607938 0.353797 0.215841 Nb\n0.607932 0.862045 0.215841 Nb\n0.392062 0.646203 0.784159 Nb\n0.392067 0.137955 0.784159 Nb\n0.594725 0.594705 0.189410 O\n0.084626 0.332240 0.169218 O\n0.915380 0.163027 0.830782 O\n0.312382 0.593744 0.624825 O\n0.405275 0.405295 0.810590 O\n0.422331 0.922350 0.844699 O\n0.915374 0.667760 0.830782 O\n0.084619 0.836972 0.169218 O\n0.687618 0.406256 0.375175 O\n0.577669 0.077650 0.155301 O\n0.312392 0.031080 0.624825 O\n0.687607 0.968919 0.375175 O\n0.500000 0.276842 0.000000 F\n0.499999 0.723157 -0.000000 F\n",
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{
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"structure_string": "Ca6 Mn2 Zn2 O12\n1.0\n6.362175 0.010280 -0.206773\n-0.213936 6.358585 -0.206773\n0.009924 0.010280 6.365526\nCa Mn Zn O\n6 2 2 12\ndirect\n0.250000 0.613478 0.886523 Ca\n0.886523 0.250001 0.613479 Ca\n0.386522 0.113478 0.750001 Ca\n0.750000 0.386521 0.113478 Ca\n0.113478 0.749998 0.386522 Ca\n0.613478 0.886521 0.250001 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500001 0.500001 Mn\n0.250000 0.250000 0.250001 Zn\n0.749999 0.749999 0.750002 Zn\n0.713051 0.047528 0.917852 O\n0.213049 0.417851 0.547528 O\n0.952473 0.082149 0.286950 O\n0.082148 0.286950 0.952473 O\n0.286950 0.952471 0.082149 O\n0.917852 0.713049 0.047528 O\n0.047526 0.917850 0.713051 O\n0.452471 0.786950 0.582150 O\n0.582149 0.452472 0.786951 O\n0.786949 0.582149 0.452473 O\n0.547528 0.213050 0.417851 O\n0.417850 0.547527 0.213050 O\n",
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{
"id": "jvasp-45184",
"created_at": "2022-09-04T14:38:04.006021Z",
"updated_at": "2022-09-04T14:38:04.006042Z",
"structure_string": "Li4 Cr6 O12\n1.0\n5.036489 -0.027511 -0.000000\n2.481688 4.312993 0.000000\n-0.000000 -0.000000 9.942040\nLi Cr O\n4 6 12\ndirect\n0.500000 0.147030 0.750000 Li\n0.500000 0.352970 0.250000 Li\n0.500001 0.647029 0.750000 Li\n0.500001 0.852970 0.250000 Li\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.323866 0.338068 0.000000 Cr\n0.323866 0.838067 0.500000 Cr\n0.676135 0.161932 0.500000 Cr\n0.676135 0.661932 0.000000 Cr\n0.660880 0.330247 0.893291 O\n0.660880 0.008873 0.106709 O\n0.339120 0.669752 0.106709 O\n0.339120 0.491127 0.606709 O\n0.339120 0.169753 0.393291 O\n0.000000 0.171684 0.601666 O\n0.339121 0.991127 0.893291 O\n0.000000 0.671684 0.898334 O\n0.000000 0.328315 0.101666 O\n0.660881 0.508872 0.393291 O\n0.000001 0.828315 0.398334 O\n0.660881 0.830247 0.606709 O\n",
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{
"id": "jvasp-46773",
"created_at": "2022-09-04T14:38:08.436064Z",
"updated_at": "2022-09-04T14:38:08.436092Z",
"structure_string": "Li4 Ni2 C4 O12\n1.0\n5.099380 -0.001468 0.001677\n-2.507786 5.464775 0.012254\n-0.002523 -0.018636 7.848949\nLi Ni C O\n4 2 4 12\ndirect\n0.691409 0.315479 0.057543 Li\n0.815031 0.193154 0.557555 Li\n0.191361 0.815458 0.442203 Li\n0.315004 0.693096 0.942235 Li\n0.503207 0.504317 0.499884 Ni\n0.003208 0.004306 -0.000116 Ni\n0.277568 0.126737 0.735135 C\n0.228857 0.381869 0.235133 C\n0.777561 0.626731 0.764625 C\n0.728824 0.881865 0.264621 C\n0.907641 0.655105 0.910132 O\n0.598733 0.853477 0.410128 O\n0.896149 0.598283 0.624518 O\n0.519628 0.615909 0.753311 O\n0.486796 0.392706 0.246448 O\n0.019629 0.115907 0.746455 O\n0.098785 0.353506 0.089622 O\n0.407656 0.155119 0.589626 O\n0.396154 0.098290 0.875243 O\n0.610241 0.910312 0.124513 O\n0.110249 0.410296 0.375238 O\n0.986772 0.892710 0.253303 O\n",
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"formula_full": "Li4 Ni2 C4 O12",
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{
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"created_at": "2022-09-04T14:38:27.327042Z",
"updated_at": "2022-09-04T14:38:27.327063Z",
"structure_string": "Li3 Fe7 O12\n1.0\n4.908449 0.037548 0.460280\n-2.606419 4.159431 0.460280\n-0.039777 -0.072519 9.558598\nLi Fe O\n3 7 12\ndirect\n0.676731 0.838797 0.243574 Li\n0.161202 0.323269 0.756426 Li\n0.078630 0.921370 0.000000 Li\n0.922943 0.077058 0.500000 Fe\n0.002357 0.516504 0.236228 Fe\n0.746534 0.253467 -0.000000 Fe\n0.483496 0.997643 0.763772 Fe\n0.582096 0.417904 0.500000 Fe\n0.425976 0.574024 -0.000000 Fe\n0.244348 0.755651 0.500000 Fe\n0.036057 0.224866 0.113945 O\n0.394821 0.864342 0.112120 O\n0.533345 0.715404 0.608156 O\n0.220281 0.050295 0.615262 O\n0.775133 0.963943 0.886055 O\n0.873071 0.362799 0.608020 O\n0.706513 0.534791 0.115828 O\n0.949705 0.779719 0.384739 O\n0.637202 0.126929 0.391980 O\n0.284595 0.466654 0.391844 O\n0.465208 0.293487 0.884172 O\n0.135657 0.605179 0.887880 O\n",
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{
"id": "jvasp-21926",
"created_at": "2022-09-04T14:38:14.580491Z",
"updated_at": "2022-09-04T14:38:14.580518Z",
"structure_string": "Sc2 Si14 Ir6\n1.0\n6.686069 -0.004440 4.418430\n2.373889 6.250455 4.418430\n-0.006439 -0.004440 8.014112\nSc Si Ir\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750001 0.750000 Si\n0.934145 0.149963 0.327216 Si\n0.149963 0.327217 0.934145 Si\n0.327216 0.934146 0.149962 Si\n0.350037 0.565855 0.172783 Si\n0.565855 0.172784 0.350037 Si\n0.172783 0.350038 0.565854 Si\n0.649963 0.434146 0.827216 Si\n0.827216 0.649963 0.434145 Si\n0.672784 0.065855 0.850037 Si\n0.850037 0.672784 0.065854 Si\n0.065854 0.850038 0.672783 Si\n0.250000 0.250000 0.250000 Si\n0.434145 0.827217 0.649962 Si\n0.750000 0.427162 0.072838 Ir\n0.427162 0.072838 0.750000 Ir\n0.927162 0.250000 0.572838 Ir\n0.250000 0.572839 0.927161 Ir\n0.572838 0.927162 0.250000 Ir\n0.072838 0.750001 0.427161 Ir\n",
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],
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{
"id": "jvasp-21925",
"created_at": "2022-09-04T14:38:30.188316Z",
"updated_at": "2022-09-04T14:38:30.188352Z",
"structure_string": "Sc2 Si14 Rh6\n1.0\n6.665498 -0.012492 4.307368\n2.338629 6.241782 4.307368\n-0.018057 -0.012492 7.936117\nSc Si Rh\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750001 Si\n0.931919 0.148733 0.327676 Si\n0.148732 0.327676 0.931920 Si\n0.327676 0.931919 0.148733 Si\n0.351268 0.568081 0.172325 Si\n0.568081 0.172325 0.351268 Si\n0.172324 0.351268 0.568081 Si\n0.648732 0.431920 0.827676 Si\n0.827676 0.648733 0.431920 Si\n0.672324 0.068081 0.851268 Si\n0.851268 0.672324 0.068081 Si\n0.068081 0.851268 0.672325 Si\n0.250000 0.250000 0.250000 Si\n0.431919 0.827676 0.648733 Si\n0.750000 0.428361 0.071639 Rh\n0.428360 0.071640 0.750000 Rh\n0.928360 0.250000 0.571640 Rh\n0.250000 0.571640 0.928361 Rh\n0.571639 0.928361 0.250000 Rh\n0.071639 0.750000 0.428361 Rh\n",
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{
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"created_at": "2022-09-04T14:38:14.565365Z",
"updated_at": "2022-09-04T14:38:14.565386Z",
"structure_string": "Ba2 H8 O12\n1.0\n5.425253 -0.214452 0.121401\n1.922151 5.424891 0.129660\n0.445585 0.679576 7.830157\nBa H O\n2 8 12\ndirect\n0.837667 0.178822 0.228658 Ba\n0.181237 0.799132 0.766286 Ba\n0.362789 0.268102 0.947126 H\n0.221040 0.584997 0.360218 H\n0.742591 0.719793 0.281978 H\n0.805865 0.566153 0.539902 H\n0.868103 0.360541 0.850092 H\n0.579422 0.450189 0.520918 H\n0.252422 0.331073 0.475995 H\n0.617518 0.689102 0.029834 H\n0.482500 0.586823 0.050385 O\n0.278590 0.497736 0.472293 O\n0.058808 0.319247 0.805415 O\n0.618710 -0.040711 0.672549 O\n0.907710 0.667842 0.212150 O\n0.254931 0.046680 0.440787 O\n0.204460 0.196263 0.961114 O\n0.785999 -0.123024 0.544818 O\n0.828098 0.802493 0.040604 O\n0.770807 0.410754 0.526187 O\n0.426881 0.971287 0.308962 O\n0.572378 0.401798 0.922689 O\n",
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"structure_string": "V6 O10 F6\n1.0\n7.132392 -0.001744 0.082819\n-1.563249 6.958970 0.082819\n0.026052 0.032546 4.937594\nV O F\n6 10 6\ndirect\n0.344938 0.175039 0.283689 V\n0.681613 0.305512 0.773865 V\n0.175039 0.344938 0.783689 V\n0.824592 0.665935 0.203022 V\n0.305511 0.681613 0.273866 V\n0.665934 0.824593 0.703021 V\n0.325141 0.932329 0.367249 O\n0.060351 0.673456 0.130210 O\n0.574520 0.697873 0.402670 O\n0.212436 0.557424 0.579458 O\n0.697872 0.574521 0.902669 O\n0.297281 0.432528 0.091378 O\n0.432527 0.297282 0.591378 O\n0.932328 0.325143 0.867248 O\n0.557424 0.212437 0.079458 O\n0.673455 0.060352 0.630210 O\n0.186537 0.096148 0.957496 F\n0.096147 0.186538 0.457497 F\n0.791474 0.436886 0.417256 F\n0.908793 0.814515 0.541313 F\n0.436885 0.791475 0.917256 F\n0.814514 0.908794 0.041313 F\n",
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{
"id": "jvasp-46797",
"created_at": "2022-09-04T14:38:08.940306Z",
"updated_at": "2022-09-04T14:38:08.940332Z",
"structure_string": "Mn4 Si4 O14\n1.0\n2.656087 4.098530 0.000000\n-2.656087 4.098530 0.000000\n0.000000 0.000000 12.332262\nMn Si O\n4 4 14\ndirect\n0.042912 0.957088 0.000000 Mn\n0.042912 0.957088 0.500000 Mn\n0.014504 0.928698 0.250000 Mn\n0.071302 0.985496 0.750000 Mn\n0.384795 0.298993 0.130958 Si\n0.384795 0.298993 0.369042 Si\n0.701007 0.615205 0.630958 Si\n0.701007 0.615205 0.869042 Si\n0.841604 0.243621 0.635115 O\n0.841604 0.243621 0.864885 O\n0.262140 0.176336 0.469226 O\n0.262140 0.176336 0.030774 O\n0.823664 0.737860 0.969226 O\n0.823664 0.737860 0.530774 O\n0.329423 0.755769 0.635112 O\n0.282819 0.197064 0.250000 O\n0.329423 0.755769 0.864888 O\n0.756379 0.158395 0.135115 O\n0.244231 0.670576 0.364888 O\n0.244231 0.670576 0.135112 O\n0.802936 0.717181 0.750000 O\n0.756379 0.158395 0.364885 O\n",
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{
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"created_at": "2022-09-04T14:38:30.154526Z",
"updated_at": "2022-09-04T14:38:30.154550Z",
"structure_string": "Er4 Mn4 O14\n1.0\n6.058108 -0.000000 3.497651\n2.019370 5.711639 3.497651\n0.000000 0.000000 6.995301\nEr Mn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.500000 0.500001 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 -0.000000 Er\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.500000 0.000001 Mn\n0.670337 0.670338 0.079663 O\n0.079663 0.079663 0.670337 O\n0.670337 0.079663 0.079663 O\n0.329662 0.920338 0.920336 O\n0.375000 0.375001 0.375000 O\n0.670337 0.079663 0.670336 O\n0.079663 0.670338 0.079663 O\n0.329662 0.920338 0.329663 O\n0.329662 0.329663 0.920336 O\n0.920336 0.920338 0.329663 O\n0.920336 0.329663 0.920336 O\n0.079663 0.670338 0.670337 O\n0.624999 0.625000 0.625000 O\n0.920336 0.329663 0.329663 O\n",
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"formula_full": "Er4 Mn4 O14",
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{
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"created_at": "2022-09-04T14:38:15.048982Z",
"updated_at": "2022-09-04T14:38:15.049011Z",
"structure_string": "Sr6 Dy2 Rh2 O12\n1.0\n6.814803 -0.002654 -0.236975\n-0.245266 6.810388 -0.236975\n-0.002562 -0.002654 6.818921\nSr Dy Rh O\n6 2 2 12\ndirect\n0.749999 0.380250 0.119750 Sr\n0.119751 0.750001 0.380248 Sr\n0.380249 0.119752 0.750000 Sr\n0.880249 0.250001 0.619750 Sr\n0.250000 0.619752 0.880248 Sr\n0.619750 0.880250 0.249999 Sr\n0.250000 0.250000 0.250000 Dy\n0.749999 0.750001 0.749999 Dy\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500001 0.499999 Rh\n0.089673 0.292147 0.955604 O\n0.792146 0.589674 0.455604 O\n0.544395 0.207855 0.410326 O\n0.410326 0.544396 0.207853 O\n0.207854 0.410327 0.544395 O\n0.707854 0.044396 0.910326 O\n0.910326 0.707855 0.044394 O\n0.044395 0.910327 0.707853 O\n0.455604 0.792147 0.589672 O\n0.589673 0.455606 0.792145 O\n0.955604 0.089674 0.292145 O\n0.292145 0.955605 0.089672 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Dy",
"Rh",
"O"
],
"chemical_system": "Dy-O-Rh-Sr",
"density": 6.551231767799278,
"density_atomic": 0.06951839261338116,
"volume": 316.4630132107709,
"volume_molar": 8.662658231313646,
"formula_full": "Sr6 Dy2 Rh2 O12",
"formula_reduced": "Sr3DyRhO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.6212835845454543,
"spacegroup": 167
}
]
}