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{
"id": "mp-1226234",
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"structure_string": "Cs2 Ti6 P10 O38\n1.0\n8.432607 5.605941 0.000000\n-8.432607 5.605941 0.000000\n0.000000 1.613792 8.771329\nCs Ti P O\n2 6 10 38\ndirect\n0.925517 0.062481 0.160476 Cs\n0.062481 0.925517 0.660476 Cs\n0.750112 0.529757 0.509062 Ti\n0.468660 0.248855 0.990311 Ti\n0.248855 0.468660 0.490311 Ti\n0.529757 0.750112 0.009062 Ti\n0.502640 0.000621 0.498647 Ti\n0.000621 0.502640 0.998647 Ti\n0.703056 0.297177 0.249363 P\n0.297177 0.703056 0.749363 P\n0.081362 0.665149 0.315236 P\n0.334937 0.918833 0.184805 P\n0.918833 0.334937 0.684805 P\n0.665149 0.081362 0.815236 P\n0.584564 0.730269 0.371905 P\n0.268996 0.415297 0.128446 P\n0.415297 0.268996 0.628446 P\n0.730269 0.584564 0.871905 P\n0.185141 0.616539 0.390745 O\n0.383897 0.815086 0.109452 O\n0.815086 0.383897 0.609452 O\n0.616539 0.185141 0.890745 O\n0.671890 0.157771 0.364256 O\n0.841750 0.327061 0.134942 O\n0.327061 0.841750 0.634942 O\n0.157771 0.671890 0.864256 O\n0.706977 0.688998 0.422915 O\n0.310509 0.293022 0.077599 O\n0.293022 0.310509 0.577599 O\n0.688998 0.706977 0.922915 O\n0.580472 0.855624 0.456435 O\n0.143593 0.418564 0.043840 O\n0.418564 0.143593 0.543840 O\n0.855624 0.580472 0.956435 O\n0.163370 0.836853 0.250289 O\n0.836853 0.163370 0.750289 O\n0.033770 0.595544 0.175118 O\n0.403810 0.965557 0.325850 O\n0.965557 0.403810 0.825850 O\n0.595544 0.033770 0.675118 O\n0.729242 0.429900 0.333528 O\n0.570064 0.271486 0.166409 O\n0.271486 0.570064 0.666409 O\n0.429900 0.729242 0.833528 O\n0.955102 0.658937 0.428120 O\n0.342799 0.046022 0.073036 O\n0.046022 0.342799 0.573036 O\n0.658937 0.955102 0.928120 O\n0.441858 0.594036 0.408855 O\n0.405860 0.558214 0.090706 O\n0.558214 0.405860 0.590706 O\n0.594036 0.441858 0.908855 O\n0.782864 0.621053 0.698464 O\n0.380302 0.218380 0.801890 O\n0.218380 0.380302 0.301890 O\n0.621053 0.782864 0.198464 O\n",
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"spacegroup": 9
},
{
"id": "mp-694958",
"created_at": "2022-09-04T14:39:43.590390Z",
"structure_string": "Na2 Li5 Al7 Si29 O72\n1.0\n9.390027 0.000000 0.000000\n-0.605215 9.437291 0.000000\n-1.770993 -1.585177 28.089505\nNa Li Al Si O\n2 5 7 29 72\ndirect\n0.528314 0.015081 0.040783 Na\n0.530132 0.006916 0.373754 Na\n0.633227 0.617418 0.211361 Li\n0.628735 0.623923 0.542502 Li\n0.371469 0.369520 0.126947 Li\n0.370411 0.373601 0.457965 Li\n0.372584 0.371007 0.793792 Li\n0.397782 0.621808 0.390781 Al\n0.827875 0.372685 0.201903 Al\n0.398163 0.173953 0.208573 Al\n0.627753 0.173766 0.133535 Al\n0.628517 0.177856 0.468228 Al\n0.393588 0.173027 0.541623 Al\n0.397870 0.169898 0.876072 Al\n0.600709 0.822115 0.124032 Si\n0.377656 0.823565 0.198345 Si\n0.600549 0.826013 0.459422 Si\n0.375661 0.823543 0.533645 Si\n0.601478 0.828886 0.792213 Si\n0.377261 0.823061 0.866818 Si\n0.170865 0.619244 0.132796 Si\n0.397392 0.618774 0.056867 Si\n0.825318 0.599692 0.126294 Si\n0.380063 0.598788 0.274537 Si\n0.168491 0.621036 0.467094 Si\n0.823634 0.597111 0.460082 Si\n0.378023 0.598593 0.609669 Si\n0.171150 0.623316 0.799457 Si\n0.402290 0.623373 0.724592 Si\n0.826643 0.604136 0.792347 Si\n0.376018 0.597180 0.942018 Si\n0.172388 0.398935 0.207988 Si\n0.627305 0.398241 0.056834 Si\n0.601730 0.376813 0.277325 Si\n0.622283 0.396115 0.392245 Si\n0.170082 0.399415 0.543358 Si\n0.601539 0.375296 0.610006 Si\n0.828713 0.380920 0.536002 Si\n0.627696 0.401717 0.724598 Si\n0.168512 0.399178 0.875080 Si\n0.601625 0.378678 0.942584 Si\n0.823885 0.378712 0.866569 Si\n0.624464 0.173343 0.799225 Si\n0.383251 0.989106 0.205703 O\n0.379021 0.989260 0.540867 O\n0.373013 0.989076 0.875158 O\n0.235566 0.759609 0.164736 O\n0.498534 0.760791 0.075351 O\n0.524324 0.767155 0.172014 O\n0.755664 0.755101 0.122553 O\n0.387480 0.750843 0.249201 O\n0.233086 0.756812 0.502068 O\n0.503979 0.777306 0.410992 O\n0.522018 0.769561 0.507983 O\n0.752129 0.749012 0.462427 O\n0.386288 0.749445 0.585322 O\n0.234131 0.757949 0.833835 O\n0.503317 0.763611 0.744473 O\n0.244856 0.616477 0.080951 O\n0.519831 0.781852 0.838909 O\n0.755181 0.756809 0.792944 O\n0.381585 0.749975 0.918075 O\n0.998949 0.622428 0.123282 O\n0.380056 0.627821 0.330326 O\n0.233305 0.617687 0.416237 O\n0.995711 0.622872 0.462840 O\n0.999651 0.628151 0.789974 O\n0.377654 0.622002 0.667494 O\n0.248792 0.616734 0.749066 O\n0.525173 0.523063 0.258117 O\n0.769028 0.532279 0.173625 O\n0.764051 0.499873 0.078953 O\n0.242543 0.501726 0.252956 O\n0.225777 0.475281 0.156922 O\n0.475792 0.473998 0.072122 O\n0.371966 0.625021 0.999433 O\n0.526794 0.525890 0.595090 O\n0.773088 0.525081 0.509731 O\n0.766076 0.494368 0.414361 O\n0.238398 0.499911 0.590084 O\n0.217441 0.474518 0.493502 O\n0.480848 0.469547 0.412073 O\n0.517941 0.519237 0.927616 O\n0.783258 0.521294 0.839201 O\n0.764504 0.506146 0.745246 O\n0.231298 0.502760 0.921002 O\n0.213696 0.474615 0.824317 O\n0.476732 0.474312 0.740660 O\n0.756892 0.391265 0.257241 O\n0.615813 0.398331 0.335177 O\n0.007670 0.414036 0.207679 O\n0.756506 0.393444 0.587413 O\n0.999198 0.405905 0.546523 O\n0.630715 0.389013 0.667909 O\n0.615315 0.238438 0.073494 O\n0.230425 0.244511 0.207509 O\n0.470908 0.231265 0.156094 O\n0.754789 0.383627 0.917624 O\n0.996121 0.384021 0.875208 O\n0.634748 0.396127 0.999518 O\n0.502259 0.236224 0.260810 O\n0.781639 0.223858 0.165933 O\n0.627748 0.234186 0.408809 O\n0.225778 0.244838 0.543349 O\n0.471560 0.235842 0.490970 O\n0.502688 0.238113 0.592717 O\n0.780798 0.241017 0.503756 O\n0.627715 0.247143 0.747593 O\n0.235912 0.249584 0.872178 O\n0.477728 0.220737 0.822102 O\n0.507227 0.234716 0.925906 O\n0.765014 0.235983 0.833440 O\n0.606821 0.988520 0.117971 O\n0.626722 0.993879 0.459314 O\n0.627868 0.000963 0.790847 O\n",
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"formula_full": "Na2 Li5 Al7 Si29 O72",
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{
"id": "mp-1223940",
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"structure_string": "Ho9 Er3 Mn2 Bi4\n1.0\n0.000000 0.000000 -4.281305\n-4.120354 -7.137130 0.000000\n-12.357342 7.134982 0.000000\nHo Er Mn Bi\n9 3 2 4\ndirect\n0.500000 0.696142 0.696228 Ho\n0.500000 0.696093 0.303752 Ho\n0.500000 0.196125 0.803774 Ho\n0.000000 0.233737 0.000082 Ho\n0.000000 0.733748 0.499996 Ho\n0.000000 0.382984 0.383506 Ho\n0.000000 0.883035 0.883575 Ho\n0.000000 0.883139 0.116505 Ho\n0.000000 0.382995 0.616465 Ho\n0.500000 0.108042 0.499981 Er\n0.500000 0.608074 0.999994 Er\n0.500000 0.195937 0.196086 Er\n0.500000 0.999814 0.000110 Mn\n0.500000 0.499684 0.500015 Mn\n0.000000 0.000182 0.333202 Bi\n0.000000 0.500092 0.833300 Bi\n0.000000 0.499922 0.166712 Bi\n0.000000 0.000055 0.666717 Bi\n",
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{
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"structure_string": "Sr2 P4 S4 O18\n1.0\n7.536658 -0.091130 -0.227974\n-1.480643 7.596011 -4.129378\n0.298764 -0.241282 8.947750\nSr P S O\n2 4 4 18\ndirect\n0.832664 0.485738 0.781368 Sr\n0.167336 0.514262 0.218632 Sr\n0.916427 0.122131 0.858879 P\n0.083573 0.877869 0.141121 P\n0.177850 0.888291 0.830288 P\n0.822150 0.111709 0.169712 P\n0.401049 0.878263 0.729463 S\n0.598951 0.121737 0.270537 S\n0.812428 0.997357 0.588214 S\n0.187572 0.002643 0.411786 S\n0.110000 0.075670 0.867674 O\n0.890000 0.924330 0.132326 O\n0.787754 0.048679 0.957131 O\n0.212246 0.951321 0.042869 O\n0.015249 0.737312 0.756514 O\n0.984751 0.262688 0.243486 O\n0.501555 0.313392 0.707085 O\n0.498445 0.686608 0.292915 O\n0.903775 0.146759 0.555045 O\n0.096225 0.853241 0.444955 O\n0.543660 0.613220 0.891095 O\n0.456340 0.386780 0.108905 O\n0.941833 0.321381 0.931220 O\n0.058167 0.678619 0.068780 O\n0.423462 0.457025 0.806131 O\n0.576538 0.542975 0.193869 O\n0.581900 0.515064 0.519253 O\n0.418100 0.484936 0.480747 O\n",
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{
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"structure_string": "Ca3 La5 Mn7 Fe1 O24\n1.0\n-5.530717 0.000000 0.000000\n-0.000049 -7.784778 0.000000\n-0.012543 -0.017911 11.065158\nCa La Mn Fe O\n3 5 7 1 24\ndirect\n0.530454 0.249343 0.746401 Ca\n0.531857 0.250867 0.243455 Ca\n0.966989 0.750282 0.995219 Ca\n0.022754 0.250451 0.502961 La\n0.023514 0.249960 0.003849 La\n0.475512 0.749345 0.758145 La\n0.479810 0.750680 0.248015 La\n0.977390 0.749148 0.497153 La\n0.999540 0.001329 0.752470 Mn\n0.000643 0.001325 0.248071 Mn\n0.001168 0.499074 0.247462 Mn\n0.499299 0.498671 0.999835 Mn\n0.499680 0.002158 0.999667 Mn\n0.499934 0.497175 0.500124 Mn\n0.999127 0.498079 0.752663 Mn\n0.499953 0.003867 0.500479 Fe\n0.008357 0.751532 0.714001 O\n0.013452 0.750891 0.212219 O\n0.220326 0.541587 0.889412 O\n0.223269 0.960062 0.386638 O\n0.216506 0.958146 0.886355 O\n0.226491 0.540014 0.387100 O\n0.272282 0.039841 0.638929 O\n0.273767 0.459829 0.636906 O\n0.275267 0.042246 0.141266 O\n0.278934 0.458048 0.138685 O\n0.486750 0.247954 0.960636 O\n0.488962 0.253659 0.460125 O\n0.506924 0.745636 0.536446 O\n0.515255 0.752730 0.033579 O\n0.723091 0.538020 0.864034 O\n0.727684 0.961744 0.860780 O\n0.731413 0.542171 0.364697 O\n0.732122 0.957420 0.364116 O\n0.778631 0.035958 0.613024 O\n0.775194 0.462984 0.611989 O\n0.777466 0.039188 0.116713 O\n0.773738 0.461508 0.113717 O\n0.983131 0.248287 0.786444 O\n0.983363 0.248792 0.286222 O\n",
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"formula_full": "Ca3 La5 Mn7 Fe1 O24",
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{
"id": "mp-1046495",
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"structure_string": "Sr4 Al2 Cu4 Bi2 O14\n1.0\n5.156332 -0.002682 -1.186717\n-0.281559 5.179886 -1.205955\n0.288856 0.306623 13.002564\nSr Al Cu Bi O\n4 2 4 2 14\ndirect\n0.333609 0.367004 0.725026 Sr\n0.613387 0.634466 0.276477 Sr\n0.833737 0.860504 0.724930 Sr\n0.113223 0.143129 0.276426 Sr\n0.986992 0.008080 0.000563 Al\n0.486395 0.498266 0.000751 Al\n0.924269 0.448812 0.889853 Cu\n0.040423 0.558850 0.110940 Cu\n0.424740 0.945481 0.890110 Cu\n0.540720 0.055862 0.110978 Cu\n0.244624 0.744598 0.500790 Bi\n0.744094 0.259398 0.500931 Bi\n0.159625 0.338735 0.501087 O\n0.660129 0.665328 0.500905 O\n0.251520 0.273328 0.901762 O\n0.359273 0.728444 0.100492 O\n0.751833 0.131522 0.900900 O\n0.858640 0.875358 0.099540 O\n0.603128 0.625740 0.897736 O\n0.713559 0.376144 0.103167 O\n0.103790 0.776037 0.898062 O\n0.213836 0.231275 0.103823 O\n0.320163 0.842946 0.685062 O\n0.639297 0.161182 0.316778 O\n0.820369 0.346565 0.685220 O\n0.138076 0.658423 0.316669 O\n",
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{
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"id": "mp-1034512",
"created_at": "2022-09-04T14:39:43.715070Z",
"structure_string": "Sr1 Mg14 Cd1 O16\n1.0\n8.717353 0.000000 -0.000000\n0.000000 8.790555 0.000000\n0.000000 0.000000 4.438015\nSr Mg Cd O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.255415 0.500000 Mg\n-0.000000 0.744585 0.500000 Mg\n0.500000 0.250813 0.500000 Mg\n0.500000 0.749187 0.500000 Mg\n0.259679 0.000000 0.500000 Mg\n0.255513 0.500000 0.500000 Mg\n0.740321 -0.000000 0.500000 Mg\n0.744487 0.500000 0.500000 Mg\n0.258392 0.253634 0.000000 Mg\n0.258392 0.746366 0.000000 Mg\n0.741608 0.253634 -0.000000 Mg\n0.741608 0.746366 -0.000000 Mg\n-0.000000 0.500000 0.000000 Cd\n0.272265 -0.000000 0.000000 O\n0.269112 0.500000 0.000000 O\n0.727735 0.000000 -0.000000 O\n0.730888 0.500000 0.000000 O\n0.249618 0.250413 0.500000 O\n0.249618 0.749587 0.500000 O\n0.750382 0.250413 0.500000 O\n0.750382 0.749587 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.257794 0.000000 O\n-0.000000 0.742206 0.000000 O\n0.500000 0.251486 0.000000 O\n0.500000 0.748514 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Sr",
"density": 3.8880463078758827,
"density_atomic": 0.09409364322867078,
"volume": 340.08673595762576,
"volume_molar": 6.400156857955549,
"formula_full": "Sr1 Mg14 Cd1 O16",
"formula_reduced": "SrMg14CdO16",
"formula_anonymous": "ABC14D16",
"energy": -194.66646823,
"energy_per_atom": -6.0833271321875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.67446823,
"band_gap": 4.944899999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.446000Z",
"spacegroup": 47
}
]
}