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{
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{
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"structure_string": "Mg8 P4 H4 O20\n1.0\n6.176671 0.000000 0.000000\n0.000000 7.420148 0.000000\n0.000000 0.000000 8.289652\nMg P H O\n8 4 4 20\ndirect\n0.250000 0.577587 0.177804 Mg\n0.750000 0.422413 0.822195 Mg\n0.750000 0.077587 0.322195 Mg\n0.250000 0.922413 0.677804 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.250000 0.333772 0.823719 P\n0.750000 0.666228 0.176281 P\n0.750000 0.833772 0.676281 P\n0.250000 0.166228 0.323719 P\n0.250000 0.767883 0.447228 H\n0.750000 0.232117 0.552772 H\n0.250000 0.732118 0.947228 H\n0.750000 0.267883 0.052772 H\n0.545607 0.624484 0.278338 O\n0.750000 0.627075 0.634368 O\n0.250000 0.372925 0.365632 O\n0.954393 0.624484 0.278338 O\n0.454393 0.375516 0.721662 O\n0.045607 0.124484 0.221662 O\n0.545607 0.875516 0.778338 O\n0.045607 0.375516 0.721662 O\n0.954393 0.875516 0.778338 O\n0.750000 0.186514 0.959400 O\n0.250000 0.059916 0.480037 O\n0.750000 0.940084 0.519963 O\n0.750000 0.559916 0.019963 O\n0.250000 0.440084 0.980037 O\n0.250000 0.686514 0.540600 O\n0.750000 0.313486 0.459400 O\n0.750000 0.872926 0.134368 O\n0.250000 0.813486 0.040600 O\n0.454393 0.124484 0.221662 O\n0.250000 0.127075 0.865632 O\n",
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{
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"structure_string": "Sc4 Si2 B4 Ir10\n1.0\n9.247272 0.000000 -0.000000\n0.000000 9.247272 0.000000\n-0.000000 0.000000 3.139898\nSc Si B Ir\n4 2 4 10\ndirect\n0.175236 0.675236 0.000000 Sc\n0.675236 0.824763 0.000000 Sc\n0.324763 0.175236 0.000000 Sc\n0.824763 0.324763 0.000000 Sc\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.124020 0.375980 0.000000 B\n0.624020 0.124020 0.000000 B\n0.375980 0.875980 0.000000 B\n0.875980 0.624020 0.000000 B\n0.212266 0.929445 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.287733 0.429446 0.500000 Ir\n0.712267 0.570554 0.500000 Ir\n0.570554 0.287733 0.500000 Ir\n0.429446 0.712267 0.500000 Ir\n0.929445 0.787732 0.500000 Ir\n0.787732 0.070554 0.500000 Ir\n0.070554 0.212266 0.500000 Ir\n",
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{
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"updated_at": "2022-09-04T14:38:04.972502Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n-5.267934 0.055099 0.694491\n2.461731 4.751179 -1.611481\n1.297883 -0.371687 -9.287818\nLi Mn O F\n3 5 1 11\ndirect\n0.294718 0.152900 0.425820 Li\n0.716694 0.874082 0.556013 Li\n0.217824 0.367025 0.078317 Li\n0.752594 0.641850 0.931110 Mn\n0.460334 0.071589 0.822445 Mn\n0.976733 0.617133 0.329978 Mn\n0.037726 0.394137 0.678623 Mn\n0.543393 0.887395 0.168768 Mn\n0.519578 0.773963 0.980337 O\n0.438802 0.873652 0.372862 F\n0.052439 0.598947 0.129024 F\n0.041807 0.277722 0.477394 F\n0.439187 0.216727 0.021482 F\n0.531910 0.467381 0.288145 F\n0.922774 0.380028 0.878366 F\n0.578995 0.132831 0.614945 F\n0.018540 0.976203 0.773118 F\n0.481469 0.527752 0.714299 F\n0.980477 0.734713 0.531180 F\n0.994006 0.033969 0.227775 F\n",
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{
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"created_at": "2022-09-04T14:38:29.997345Z",
"updated_at": "2022-09-04T14:38:29.997355Z",
"structure_string": "In2 Sb4 S8 Cl2\n1.0\n3.901599 -0.000009 -0.000614\n-1.950501 9.997008 -0.068739\n-1.948711 -4.462781 10.183090\nIn Sb S Cl\n2 4 8 2\ndirect\n0.274438 0.112430 0.436508 In\n0.725563 0.887570 0.563492 In\n0.773853 0.323232 0.224555 Sb\n0.104327 0.307402 0.901080 Sb\n0.226148 0.676769 0.775445 Sb\n0.895674 0.692598 0.098920 Sb\n0.632993 0.918937 0.347019 S\n0.317078 0.498044 0.136129 S\n0.181209 0.145077 0.217362 S\n0.577171 0.175423 0.978827 S\n0.818792 0.854923 0.782638 S\n0.367008 0.081063 0.652981 S\n0.682923 0.501956 0.863872 S\n0.422830 0.824577 0.021173 S\n0.074767 0.678397 0.470996 Cl\n0.925234 0.321603 0.529005 Cl\n",
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{
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"created_at": "2022-09-04T14:38:09.014954Z",
"updated_at": "2022-09-04T14:38:09.014989Z",
"structure_string": "Li4 Mg1 Co3 O8\n1.0\n-1.621484 2.498140 4.873401\n0.000000 2.978240 -4.873401\n-4.968775 1.507052 -2.425743\nLi Mg Co O\n4 1 3 8\ndirect\n0.500000 -0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 -0.000001 0.500000 Li\n0.000000 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.738532 0.477063 0.784405 O\n0.726815 0.975958 0.774898 O\n0.249144 0.498287 0.774898 O\n0.249144 0.975958 0.774898 O\n0.750856 0.024042 0.225102 O\n0.750856 0.501712 0.225102 O\n0.273185 0.024041 0.225102 O\n0.261468 0.522937 0.215595 O\n",
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"structure_string": "Ca8 B4 N8 F4\n1.0\n3.651248 -0.000000 0.000000\n-0.000000 9.181739 0.000000\n0.000000 0.000000 9.987524\nCa B N F\n8 4 8 4\ndirect\n0.250000 0.676269 0.025788 Ca\n0.750000 0.823731 0.525788 Ca\n0.250000 0.176269 0.474211 Ca\n0.750000 0.323731 0.974211 Ca\n0.250000 0.525383 0.655958 Ca\n0.750000 0.474617 0.344042 Ca\n0.250000 0.025383 0.844041 Ca\n0.750000 0.974617 0.155958 Ca\n0.250000 0.235429 0.175835 B\n0.750000 0.764571 0.824165 B\n0.250000 0.735429 0.324165 B\n0.750000 0.264571 0.675834 B\n0.250000 0.653458 0.436513 N\n0.750000 0.346542 0.563487 N\n0.250000 0.153458 0.063487 N\n0.750000 0.178578 0.782581 N\n0.250000 0.321422 0.282581 N\n0.750000 0.678578 0.717418 N\n0.250000 0.821422 0.217419 N\n0.750000 0.846542 0.936513 N\n0.250000 0.459383 0.893765 F\n0.750000 0.540618 0.106234 F\n0.750000 0.040618 0.393766 F\n0.250000 0.959383 0.606234 F\n",
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"structure_string": "Na2 Ca2 Ta3 O10\n1.0\n3.941722 0.000000 -0.529862\n-0.071227 3.941078 -0.529862\n-0.049402 -0.050302 14.558953\nNa Ca Ta O\n2 2 3 10\ndirect\n0.711667 0.711668 0.423335 Na\n0.288333 0.288333 0.576665 Na\n0.576527 0.576528 0.153055 Ca\n0.423472 0.423473 0.846945 Ca\n0.855847 0.855849 0.711698 Ta\n0.000000 0.000000 0.000000 Ta\n0.144152 0.144152 0.288302 Ta\n0.069076 0.069076 0.138152 O\n0.790621 0.790623 0.581244 O\n0.930923 0.930925 0.861848 O\n0.633716 0.133716 0.267432 O\n0.133716 0.633716 0.267432 O\n0.366283 0.866285 0.732568 O\n0.866284 0.366285 0.732568 O\n0.209378 0.209378 0.418756 O\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n",
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"created_at": "2022-09-04T14:38:30.069069Z",
"updated_at": "2022-09-04T14:38:30.069091Z",
"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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"created_at": "2022-09-04T14:38:29.697236Z",
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"formula_anonymous": "AB3C3D6",
"energy_above_hull": 2.1022992871794868,
"spacegroup": 176
}
]
}