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{
"id": "mp-1226234",
"created_at": "2022-09-04T14:39:43.573259Z",
"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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"elements": [
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"formula_full": "Na2 Li5 Al7 Si29 O72",
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"energy": -918.26393732,
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{
"id": "mp-1223940",
"created_at": "2022-09-04T14:39:43.591715Z",
"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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"formula_full": "Ho9 Er3 Mn2 Bi4",
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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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{
"id": "mp-694928",
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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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],
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"formula_full": "Ca3 La5 Mn7 Fe1 O24",
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{
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"structure_string": "Li6 Sb6 P8 O32\n1.0\n9.086312 0.000000 0.000000\n0.000000 7.867389 0.000000\n0.000000 0.478819 10.505724\nLi Sb P O\n6 6 8 32\ndirect\n0.623172 0.149636 0.155830 Li\n0.123172 0.850364 0.844170 Li\n0.876755 0.623264 0.414504 Li\n0.882233 0.649313 0.906373 Li\n0.376755 0.376736 0.585496 Li\n0.382233 0.350687 0.093627 Li\n0.034891 0.268467 0.629788 Sb\n0.996983 0.264848 0.113744 Sb\n0.635969 0.126338 0.667624 Sb\n0.135969 0.873662 0.332376 Sb\n0.534891 0.731533 0.370212 Sb\n0.496983 0.735152 0.886256 Sb\n0.796010 0.033536 0.388896 P\n0.804057 0.035790 0.904847 P\n0.296010 0.966464 0.611104 P\n0.304057 0.964210 0.095153 P\n0.709558 0.546582 0.638398 P\n0.691150 0.541818 0.138872 P\n0.191150 0.458182 0.861128 P\n0.209558 0.453418 0.361602 P\n0.820383 0.175811 0.789944 O\n0.856611 0.163957 0.290679 O\n0.790032 0.124502 0.520518 O\n0.390239 0.129123 0.591118 O\n0.814286 0.130132 0.032500 O\n0.418982 0.102595 0.104014 O\n0.135113 0.017031 0.650731 O\n0.640817 0.976020 0.887808 O\n0.140817 0.023980 0.112192 O\n0.635113 0.982969 0.349269 O\n0.890239 0.870877 0.408882 O\n0.290032 0.875498 0.479482 O\n0.918982 0.897405 0.895986 O\n0.356611 0.836043 0.709321 O\n0.314286 0.869868 0.967500 O\n0.320383 0.824189 0.210056 O\n0.635637 0.688320 0.547159 O\n0.721283 0.608184 0.773279 O\n0.623100 0.696363 0.059907 O\n0.087125 0.609676 0.856286 O\n0.712975 0.607177 0.280951 O\n0.097666 0.612888 0.363387 O\n0.357966 0.500259 0.421694 O\n0.857966 0.499741 0.578306 O\n0.347011 0.493722 0.915494 O\n0.847011 0.506278 0.084506 O\n0.597666 0.387112 0.636613 O\n0.212975 0.392823 0.719049 O\n0.587125 0.390324 0.143714 O\n0.221283 0.391816 0.226721 O\n0.135637 0.311680 0.452841 O\n0.123100 0.303637 0.940093 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.38732647519147,
"density_atomic": 0.06924032330300955,
"volume": 751.0074696277422,
"volume_molar": 8.697447488287862,
"formula_full": "Li6 Sb6 P8 O32",
"formula_reduced": "Li3Sb3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -363.94224838,
"energy_per_atom": -6.998889391923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.95824838,
"band_gap": 2.6768,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.897000Z",
"spacegroup": 4
},
{
"id": "mp-765588",
"created_at": "2022-09-04T14:39:43.897769Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.000023 7.221296 -0.000076\n-0.000041 -0.000065 7.221539\n7.222115 0.000023 -0.000040\nLi Fe P O\n4 4 4 16\ndirect\n0.696995 0.802990 0.196995 Li\n0.303006 0.303005 0.303016 Li\n0.803002 0.197008 0.696982 Li\n0.196981 0.697004 0.803005 Li\n0.746167 0.746137 0.746139 Fe\n0.253845 0.246146 0.753862 Fe\n0.753859 0.253846 0.246107 Fe\n0.246157 0.753868 0.253886 Fe\n0.033002 0.032986 0.032997 P\n0.532992 0.467023 0.967002 P\n0.966999 0.532972 0.467001 P\n0.467006 0.967016 0.533000 P\n0.153783 0.153839 0.153814 O\n0.846184 0.653806 0.346208 O\n0.346144 0.846204 0.653776 O\n0.653799 0.346211 0.846173 O\n0.605365 0.672288 0.970517 O\n0.529505 0.394656 0.172251 O\n0.827723 0.029480 0.105330 O\n0.172279 0.529517 0.394670 O\n0.470518 0.894676 0.327741 O\n0.394665 0.172288 0.529501 O\n0.894650 0.327700 0.470482 O\n0.970484 0.605281 0.672270 O\n0.672272 0.970485 0.605368 O\n0.327714 0.470501 0.894665 O\n0.029500 0.105331 0.827744 O\n0.105403 0.827735 0.029496 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.782206857384571,
"density_atomic": 0.07434447925845815,
"volume": 376.6251412247864,
"volume_molar": 8.100320050751936,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -209.23068382,
"energy_per_atom": -7.472524422142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.21468382,
"band_gap": 3.4596,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.233000Z",
"spacegroup": 198
}
]
}