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{
"id": "mp-1372169",
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{
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{
"id": "mp-25837",
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"structure_string": "Li12 Cr8 P12 O48\n1.0\n8.702882 0.000000 0.000000\n0.000000 8.428616 0.000000\n0.000000 0.471549 12.203384\nLi Cr P O\n12 8 12 48\ndirect\n0.809071 0.713460 0.948307 Li\n0.190929 0.286540 0.051693 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.895201 0.000000 0.250000 Li\n0.599019 0.500000 0.250000 Li\n0.104799 0.000000 0.750000 Li\n0.190929 0.713460 0.448307 Li\n0.500000 0.500000 0.500000 Li\n0.400981 0.500000 0.750000 Li\n0.809071 0.286540 0.551693 Li\n0.000000 0.000000 0.500000 Li\n0.999232 0.718549 0.141938 Cr\n0.999232 0.281451 0.358062 Cr\n0.497443 0.217632 0.143774 Cr\n0.497443 0.782368 0.356226 Cr\n0.502557 0.217632 0.643774 Cr\n0.502557 0.782368 0.856226 Cr\n0.000768 0.718549 0.641938 Cr\n0.000768 0.281451 0.858062 Cr\n0.360228 0.154066 0.893035 P\n0.797585 0.000000 0.750000 P\n0.853110 0.649977 0.397301 P\n0.146890 0.350023 0.602699 P\n0.639772 0.845934 0.106965 P\n0.639772 0.154066 0.393035 P\n0.853110 0.350023 0.102699 P\n0.287452 0.500000 0.250000 P\n0.712548 0.500000 0.750000 P\n0.146890 0.649977 0.897301 P\n0.360228 0.845934 0.606965 P\n0.202415 0.000000 0.250000 P\n0.411814 0.252582 0.992071 O\n0.190469 0.378083 0.313866 O\n0.675929 0.345703 0.087084 O\n0.190469 0.621917 0.186134 O\n0.397038 0.429451 0.161812 O\n0.091123 0.067903 0.337819 O\n0.581548 0.014833 0.108932 O\n0.295537 0.128514 0.187518 O\n0.704463 0.871486 0.812482 O\n0.418452 0.985167 0.891068 O\n0.908877 0.932097 0.662181 O\n0.602962 0.570549 0.838188 O\n0.809531 0.378083 0.813866 O\n0.324071 0.654297 0.912916 O\n0.809531 0.621917 0.686134 O\n0.057198 0.747411 0.983306 O\n0.908877 0.067903 0.837819 O\n0.942802 0.252589 0.016694 O\n0.942802 0.747411 0.483306 O\n0.408359 0.746997 0.710497 O\n0.108434 0.471496 0.906916 O\n0.095680 0.731211 0.787885 O\n0.602962 0.429451 0.661812 O\n0.581548 0.985167 0.391068 O\n0.408359 0.253003 0.789503 O\n0.180285 0.858469 0.593847 O\n0.704463 0.128514 0.687518 O\n0.904320 0.731211 0.287885 O\n0.891566 0.471496 0.406916 O\n0.411814 0.747418 0.507929 O\n0.675929 0.654297 0.412916 O\n0.180285 0.141531 0.906153 O\n0.819715 0.858469 0.093847 O\n0.324071 0.345703 0.587084 O\n0.588186 0.252582 0.492071 O\n0.108434 0.528504 0.593084 O\n0.095680 0.268789 0.712115 O\n0.295537 0.871486 0.312482 O\n0.819715 0.141531 0.406153 O\n0.591641 0.746997 0.210497 O\n0.091123 0.932097 0.162181 O\n0.397038 0.570549 0.338188 O\n0.904320 0.268789 0.212115 O\n0.891566 0.528504 0.093084 O\n0.591641 0.253003 0.289503 O\n0.057198 0.252589 0.516694 O\n0.588186 0.747418 0.007929 O\n0.418452 0.014833 0.608932 O\n",
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{
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{
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"structure_string": "Li12 Cr8 P12 S48\n1.0\n10.737836 0.000000 0.000000\n0.000000 9.708398 0.000000\n0.000000 8.351195 17.456976\nLi Cr P S\n12 8 12 48\ndirect\n0.419688 0.721854 0.040209 Li\n0.910256 0.337687 0.148977 Li\n0.126494 0.781313 0.224809 Li\n0.626494 0.218687 0.275191 Li\n0.410256 0.662313 0.351023 Li\n0.919688 0.278146 0.459791 Li\n0.080312 0.721854 0.540209 Li\n0.589744 0.337687 0.648977 Li\n0.373506 0.781313 0.724809 Li\n0.873506 0.218687 0.775191 Li\n0.089744 0.662313 0.851023 Li\n0.580312 0.278146 0.959791 Li\n0.776979 0.799325 0.098523 Cr\n0.266734 0.211750 0.213668 Cr\n0.766734 0.788250 0.286332 Cr\n0.276979 0.200675 0.401477 Cr\n0.723021 0.799325 0.598523 Cr\n0.233266 0.211750 0.713668 Cr\n0.733266 0.788250 0.786332 Cr\n0.223021 0.200675 0.901477 Cr\n0.236531 0.214147 0.056111 P\n0.697019 0.074906 0.131974 P\n0.858400 0.521671 0.249518 P\n0.358400 0.478329 0.250482 P\n0.197019 0.925094 0.368026 P\n0.736531 0.785853 0.443889 P\n0.263469 0.214147 0.556111 P\n0.802981 0.074906 0.631974 P\n0.641600 0.521671 0.749518 P\n0.141600 0.478329 0.750482 P\n0.302981 0.925094 0.868026 P\n0.763469 0.785853 0.943889 P\n0.663478 0.661731 0.042817 S\n0.119368 0.089439 0.022661 S\n0.616370 0.993867 0.061009 S\n0.146574 0.349236 0.099021 S\n0.716644 0.300411 0.081060 S\n0.946282 0.614600 0.144854 S\n0.358001 0.093398 0.142056 S\n0.437750 0.398604 0.177735 S\n0.864257 0.947316 0.162210 S\n0.347300 0.708095 0.205903 S\n0.685676 0.635593 0.223689 S\n0.612087 0.988814 0.238234 S\n0.112087 0.011186 0.261766 S\n0.185676 0.364407 0.276311 S\n0.847300 0.291905 0.294097 S\n0.937750 0.601396 0.322265 S\n0.364257 0.052684 0.337790 S\n0.446282 0.385400 0.355146 S\n0.858001 0.906602 0.357944 S\n0.216644 0.699589 0.418940 S\n0.646574 0.650764 0.400979 S\n0.116370 0.006133 0.438991 S\n0.163478 0.338269 0.457183 S\n0.619368 0.910561 0.477339 S\n0.380632 0.089439 0.522661 S\n0.836522 0.661731 0.542817 S\n0.883630 0.993867 0.561009 S\n0.353426 0.349236 0.599021 S\n0.783356 0.300411 0.581060 S\n0.141999 0.093398 0.642056 S\n0.553718 0.614600 0.644854 S\n0.635743 0.947316 0.662210 S\n0.062250 0.398604 0.677735 S\n0.152700 0.708095 0.705903 S\n0.814324 0.635593 0.723689 S\n0.887913 0.988814 0.738234 S\n0.387913 0.011186 0.761766 S\n0.314324 0.364407 0.776311 S\n0.652700 0.291905 0.794097 S\n0.135743 0.052684 0.837790 S\n0.562250 0.601396 0.822265 S\n0.641999 0.906602 0.857944 S\n0.053718 0.385400 0.855146 S\n0.283356 0.699589 0.918940 S\n0.853426 0.650764 0.900979 S\n0.383630 0.006133 0.938991 S\n0.880632 0.910561 0.977339 S\n0.336522 0.338269 0.957183 S\n",
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{
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"structure_string": "Li12 Cr8 P12 O48\n1.0\n6.618819 7.064436 0.000000\n-6.618819 7.064436 0.000000\n0.000000 0.818401 9.652878\nLi Cr P O\n12 8 12 48\ndirect\n0.732190 0.517789 0.904690 Li\n0.002964 0.323657 0.026430 Li\n0.482211 0.267810 0.095310 Li\n0.676343 0.997036 0.973570 Li\n0.474735 0.014369 0.247185 Li\n0.985631 0.525265 0.752815 Li\n0.766358 0.837409 0.249777 Li\n0.334729 0.008516 0.507593 Li\n0.162591 0.233642 0.750222 Li\n0.493056 0.740478 0.411297 Li\n0.991484 0.665271 0.492407 Li\n0.259522 0.506944 0.588703 Li\n0.750870 0.467825 0.283340 Cr\n0.471382 0.752269 0.781818 Cr\n0.033589 0.966411 0.000000 Cr\n0.251196 0.748804 0.000000 Cr\n0.750546 0.249454 0.500000 Cr\n0.532175 0.249130 0.716660 Cr\n0.967697 0.032303 0.500000 Cr\n0.247731 0.528618 0.218182 Cr\n0.328577 0.447936 0.901241 P\n0.848196 0.174075 0.803414 P\n0.348788 0.051587 0.920452 P\n0.825925 0.151804 0.196586 P\n0.448712 0.322868 0.402650 P\n0.052024 0.348230 0.425566 P\n0.948413 0.651212 0.079548 P\n0.552064 0.671423 0.098759 P\n0.177124 0.843166 0.302171 P\n0.651770 0.947976 0.574434 P\n0.156834 0.822876 0.697829 P\n0.677132 0.551288 0.597350 P\n0.210036 0.404434 0.820539 O\n0.473132 0.383328 0.855872 O\n0.931134 0.291975 0.845441 O\n0.689406 0.188852 0.840751 O\n0.314774 0.409408 0.059568 O\n0.389596 0.117331 0.774723 O\n0.892333 0.030485 0.870811 O\n0.811148 0.310594 0.159249 O\n0.189978 0.089218 0.935659 O\n0.382268 0.466375 0.354749 O\n0.110668 0.396021 0.280177 O\n0.437027 0.093232 0.033881 O\n0.969515 0.107667 0.129189 O\n0.122136 0.828098 0.861153 O\n0.379090 0.887355 0.918078 O\n0.886789 0.379130 0.420399 O\n0.612807 0.332888 0.372138 O\n0.708025 0.068866 0.154559 O\n0.411597 0.200553 0.324958 O\n0.092362 0.434450 0.542036 O\n0.833532 0.122755 0.359695 O\n0.667112 0.387193 0.627862 O\n0.910782 0.810022 0.064341 O\n0.590592 0.685226 0.940432 O\n0.408744 0.313819 0.561465 O\n0.089237 0.191944 0.452410 O\n0.332842 0.611680 0.869884 O\n0.171902 0.877864 0.138847 O\n0.906768 0.562973 0.966119 O\n0.595566 0.789964 0.179461 O\n0.304987 0.906818 0.348499 O\n0.112645 0.620910 0.081922 O\n0.388320 0.667158 0.130116 O\n0.620870 0.113211 0.579601 O\n0.877245 0.166468 0.640305 O\n0.034980 0.895925 0.366415 O\n0.565550 0.907638 0.457964 O\n0.616672 0.526868 0.144128 O\n0.882669 0.610404 0.225277 O\n0.808056 0.910763 0.547590 O\n0.181104 0.683787 0.339156 O\n0.104075 0.965020 0.633585 O\n0.603979 0.889332 0.719823 O\n0.686181 0.591256 0.438535 O\n0.316213 0.818896 0.660844 O\n0.093182 0.695013 0.651501 O\n0.533625 0.617732 0.645251 O\n0.799447 0.588403 0.675042 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0148192719845563,
"density_atomic": 0.0886227401774055,
"volume": 902.7028484997818,
"volume_molar": 6.795254522648301,
"formula_full": "Li12 Cr8 P12 O48",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -611.81584799,
"energy_per_atom": -7.647698099874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.84784799,
"band_gap": 2.7965,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0042396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.225000Z",
"spacegroup": 5
},
{
"id": "mp-26453",
"created_at": "2022-09-04T14:42:47.791799Z",
"structure_string": "Li6 Mn4 P6 O24\n1.0\n2.734596 4.008757 0.000000\n-2.734596 4.008757 0.000000\n0.000000 0.114946 19.121028\nLi Mn P O\n6 4 6 24\ndirect\n0.676111 0.676111 0.912997 Li\n0.000190 0.000190 0.165967 Li\n0.999810 0.999810 0.834033 Li\n0.324572 0.324572 0.754537 Li\n0.675428 0.675428 0.245463 Li\n0.323889 0.323889 0.087003 Li\n0.000000 0.000000 0.500000 Mn\n0.000534 0.000534 0.331712 Mn\n0.999466 0.999466 0.668288 Mn\n0.000000 0.000000 0.000000 Mn\n0.346357 0.346357 0.583825 P\n0.651968 0.651968 0.749778 P\n0.350299 0.350299 0.917577 P\n0.649701 0.649701 0.082423 P\n0.348032 0.348032 0.250222 P\n0.653643 0.653643 0.416175 P\n0.232597 0.232597 0.519218 O\n0.249819 0.249819 0.182880 O\n0.750181 0.750181 0.817120 O\n0.239261 0.696110 0.921699 O\n0.694889 0.238779 0.255102 O\n0.231919 0.231919 0.315634 O\n0.306720 0.775092 0.417149 O\n0.761221 0.305111 0.744898 O\n0.238779 0.694889 0.255102 O\n0.247468 0.247468 0.851516 O\n0.752532 0.752532 0.148484 O\n0.763221 0.763221 0.014877 O\n0.760739 0.303890 0.078301 O\n0.224908 0.693280 0.582851 O\n0.696110 0.239261 0.921699 O\n0.693280 0.224908 0.582851 O\n0.767403 0.767403 0.480782 O\n0.759675 0.759675 0.347430 O\n0.236779 0.236779 0.985123 O\n0.303890 0.760739 0.078301 O\n0.775092 0.306720 0.417149 O\n0.305111 0.761221 0.744898 O\n0.768081 0.768081 0.684366 O\n0.240325 0.240325 0.652570 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2924884630638345,
"density_atomic": 0.0954148238173207,
"volume": 419.22207053049954,
"volume_molar": 6.311535796083289,
"formula_full": "Li6 Mn4 P6 O24",
"formula_reduced": "Li3Mn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -300.8642886,
"energy_per_atom": -7.521607215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.7042886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0008437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.979000Z",
"spacegroup": 12
}
]
}