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{
"id": "mp-776080",
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"structure_string": "Li8 Fe8 F24\n1.0\n4.990726 0.000000 0.000000\n0.000000 8.719738 0.000000\n0.000000 0.000000 10.589535\nLi Fe F\n8 8 24\ndirect\n0.996406 0.785310 0.600144 Li\n0.503594 0.785310 0.100144 Li\n0.503594 0.714690 0.600144 Li\n0.996406 0.714690 0.100144 Li\n0.003594 0.285310 0.899856 Li\n0.496406 0.285310 0.399856 Li\n0.496406 0.214690 0.899856 Li\n0.003594 0.214690 0.399856 Li\n0.993148 0.913880 0.862909 Fe\n0.506852 0.913880 0.362909 Fe\n0.993148 0.586120 0.362909 Fe\n0.506852 0.586120 0.862909 Fe\n0.006852 0.413880 0.637091 Fe\n0.493148 0.413880 0.137091 Fe\n0.006852 0.086120 0.137091 Fe\n0.493148 0.086120 0.637091 Fe\n0.226366 0.916110 0.696397 F\n0.273634 0.916110 0.196397 F\n0.803728 0.904785 0.044280 F\n0.696272 0.904785 0.544280 F\n0.750000 0.750000 0.776433 F\n0.750000 0.750000 0.276433 F\n0.250000 0.750000 0.953355 F\n0.250000 0.750000 0.453355 F\n0.696272 0.595215 0.044280 F\n0.803728 0.595215 0.544280 F\n0.226366 0.583890 0.196397 F\n0.273634 0.583890 0.696397 F\n0.773634 0.416110 0.803603 F\n0.726366 0.416110 0.303603 F\n0.303728 0.404785 0.955720 F\n0.196272 0.404785 0.455720 F\n0.750000 0.250000 0.546645 F\n0.750000 0.250000 0.046645 F\n0.250000 0.250000 0.723567 F\n0.250000 0.250000 0.223567 F\n0.303728 0.095215 0.455720 F\n0.196272 0.095215 0.955720 F\n0.773634 0.083890 0.303603 F\n0.726366 0.083890 0.803603 F\n",
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{
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"spacegroup": 65
},
{
"id": "mp-1111092",
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"structure_string": "Na2 Y1 Ag1 F6\n1.0\n0.000000 4.568471 4.568471\n4.568471 0.000000 4.568471\n4.568471 4.568471 0.000000\nNa Y Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ag\n0.762879 0.237121 0.237121 F\n0.237121 0.237121 0.762879 F\n0.237121 0.762879 0.762879 F\n0.237121 0.762879 0.237121 F\n0.762879 0.237121 0.762879 F\n0.762879 0.762879 0.237121 F\n",
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},
{
"id": "mp-1174026",
"created_at": "2022-09-04T14:42:55.745925Z",
"structure_string": "Li6 Co4 O10\n1.0\n1.459881 6.291090 0.000000\n-1.459881 6.291090 0.000000\n0.000000 1.726720 9.603680\nLi Co O\n6 4 10\ndirect\n0.903719 0.903719 0.299853 Li\n0.096281 0.096281 0.700147 Li\n0.301741 0.301741 0.096346 Li\n0.500000 0.500000 0.500000 Li\n0.698259 0.698259 0.903654 Li\n0.000000 0.000000 0.000000 Li\n0.405952 0.405952 0.807443 Co\n0.594048 0.594048 0.192557 Co\n0.801177 0.801177 0.600104 Co\n0.198823 0.198823 0.399896 Co\n0.655669 0.655669 0.542650 O\n0.853781 0.853781 0.936520 O\n0.057099 0.057099 0.339429 O\n0.262727 0.262727 0.746130 O\n0.463262 0.463262 0.156178 O\n0.146219 0.146219 0.063480 O\n0.344331 0.344331 0.457350 O\n0.536738 0.536738 0.843822 O\n0.737273 0.737273 0.253870 O\n0.942901 0.942901 0.660571 O\n",
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"formula_full": "Li6 Co4 O10",
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{
"id": "mp-14210",
"created_at": "2022-09-04T14:42:55.809337Z",
"structure_string": "Li3 Gd3 Ge3\n1.0\n3.575799 -6.193465 0.000000\n3.575799 6.193465 0.000000\n0.000000 0.000000 4.305081\nLi Gd Ge\n3 3 3\ndirect\n0.232745 0.000000 0.500000 Li\n0.767255 0.767255 0.500000 Li\n0.000000 0.232745 0.500000 Li\n0.000000 0.577382 0.000000 Gd\n0.577382 0.000000 0.000000 Gd\n0.422618 0.422618 0.000000 Gd\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
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"volume": 190.68569280686083,
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"formula_full": "Li3 Gd3 Ge3",
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"formula_anonymous": "ABC",
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{
"id": "mp-569413",
"created_at": "2022-09-04T14:42:56.222382Z",
"structure_string": "K2 Sr1 Nb6 Cl18\n1.0\n9.256431 -4.764416 0.000000\n9.256431 4.764416 0.000000\n6.804119 0.000000 7.879413\nK Sr Nb Cl\n2 1 6 18\ndirect\n0.221700 0.221700 0.221700 K\n0.778300 0.778300 0.778300 K\n0.500000 0.500000 0.500000 Sr\n0.926331 0.792273 0.145844 Nb\n0.073669 0.207727 0.854156 Nb\n0.145844 0.926331 0.792273 Nb\n0.854156 0.073669 0.207727 Nb\n0.792273 0.145844 0.926331 Nb\n0.207727 0.854156 0.073669 Nb\n0.160898 0.477130 0.672360 Cl\n0.925997 0.082766 0.669530 Cl\n0.330470 0.074003 0.917234 Cl\n0.669530 0.925997 0.082766 Cl\n0.584736 0.258028 0.157371 Cl\n0.082766 0.669530 0.925997 Cl\n0.672360 0.160898 0.477130 Cl\n0.741972 0.842629 0.415264 Cl\n0.415264 0.741972 0.842629 Cl\n0.327640 0.839102 0.522870 Cl\n0.258028 0.157371 0.584736 Cl\n0.842629 0.415264 0.741972 Cl\n0.074003 0.917234 0.330470 Cl\n0.522870 0.327640 0.839102 Cl\n0.157371 0.584736 0.258028 Cl\n0.917234 0.330470 0.074003 Cl\n0.839102 0.522870 0.327640 Cl\n0.477130 0.672360 0.160898 Cl\n",
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{
"id": "mp-1213798",
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"structure_string": "Cr12 O22\n1.0\n5.412150 0.013983 0.813369\n2.153249 6.746294 0.206706\n0.066283 -0.236647 9.597978\nCr O\n12 22\ndirect\n0.271361 0.640494 0.586544 Cr\n0.728639 0.359506 0.413456 Cr\n0.267668 0.139034 0.586980 Cr\n0.732332 0.860966 0.413020 Cr\n0.671486 0.307997 0.060629 Cr\n0.328514 0.692003 0.939371 Cr\n0.190770 0.568867 0.240680 Cr\n0.809230 0.431133 0.759320 Cr\n0.187743 0.075604 0.237674 Cr\n0.812257 0.924396 0.762326 Cr\n0.321391 0.191863 0.940614 Cr\n0.678609 0.808137 0.059386 Cr\n0.158756 0.263815 0.777264 O\n0.841244 0.736185 0.222736 O\n0.858139 0.079374 0.351226 O\n0.141861 0.920626 0.648774 O\n0.092426 0.700018 0.425791 O\n0.907574 0.299982 0.574209 O\n0.287295 0.454830 0.036991 O\n0.712705 0.545170 0.963009 O\n0.026952 0.165622 0.068254 O\n0.973048 0.834378 0.931746 O\n0.376192 0.016605 0.396347 O\n0.623808 0.983395 0.603653 O\n0.399295 0.360089 0.526216 O\n0.600705 0.639911 0.473784 O\n0.316571 0.792767 0.146749 O\n0.683429 0.207233 0.853251 O\n0.060537 0.356952 0.301048 O\n0.939463 0.643048 0.698952 O\n0.511941 0.092624 0.112109 O\n0.488059 0.907376 0.887891 O\n0.553525 0.425707 0.249982 O\n0.446475 0.574293 0.750018 O\n",
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{
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"structure_string": "Ti2 S4\n1.0\n1.708315 2.959039 0.000000\n-1.708315 2.959039 0.000000\n0.000000 2.202636 17.189422\nTi S\n2 4\ndirect\n0.564371 0.564371 0.829793 Ti\n0.435629 0.435629 0.170207 Ti\n0.927451 0.927451 0.747190 S\n0.072549 0.072549 0.252810 S\n0.199401 0.199401 0.912114 S\n0.800599 0.800599 0.087886 S\n",
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{
"id": "mp-975531",
"created_at": "2022-09-04T14:42:56.278153Z",
"structure_string": "Rb1 Cr5 Te8\n1.0\n2.024720 10.247691 0.000000\n-2.024720 10.247691 0.000000\n0.000000 2.383273 9.362302\nRb Cr Te\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Cr\n0.341076 0.341076 0.985679 Cr\n0.295796 0.295796 0.331208 Cr\n0.704204 0.704204 0.668792 Cr\n0.658924 0.658924 0.014321 Cr\n0.427321 0.427321 0.160524 Te\n0.911188 0.911188 0.830916 Te\n0.828647 0.828647 0.491004 Te\n0.760642 0.760642 0.157333 Te\n0.239358 0.239358 0.842667 Te\n0.171353 0.171353 0.508996 Te\n0.088812 0.088812 0.169084 Te\n0.572679 0.572679 0.839476 Te\n",
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{
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"structure_string": "Cr4 Bi8 N12\n1.0\n6.522184 -0.198089 0.143372\n-10.445488 5.412089 0.000000\n-0.066977 -0.129268 12.535144\nCr Bi N\n4 8 12\ndirect\n0.530703 0.308525 0.669270 Cr\n0.469297 0.777821 0.830730 Cr\n0.469297 0.691475 0.330730 Cr\n0.530703 0.222179 0.169270 Cr\n0.480745 0.087272 0.882160 Bi\n0.519255 0.606527 0.617840 Bi\n0.519255 0.912728 0.117840 Bi\n0.480745 0.393473 0.382160 Bi\n0.529533 0.892805 0.560103 Bi\n0.470467 0.363271 0.939897 Bi\n0.470467 0.107195 0.439897 Bi\n0.529533 0.636729 0.060103 Bi\n0.000000 0.587979 0.750000 N\n0.000000 0.412021 0.250000 N\n0.732990 0.283680 0.609430 N\n0.267010 0.550690 0.890570 N\n0.267010 0.716320 0.390570 N\n0.732990 0.449310 0.109430 N\n0.405890 0.049087 0.068051 N\n0.594110 0.643197 0.431949 N\n0.594110 0.950913 0.931949 N\n0.405890 0.356803 0.568051 N\n0.000000 0.029507 0.750000 N\n0.000000 0.970494 0.250000 N\n",
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{
"id": "mp-1174043",
"created_at": "2022-09-04T14:42:55.688158Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n1.463390 4.855635 0.000000\n-1.463390 4.855635 0.000000\n0.000000 1.669272 10.019882\nLi Mn Co O\n4 1 3 8\ndirect\n0.753300 0.753300 0.619719 Li\n0.246700 0.246700 0.380281 Li\n0.752447 0.752447 0.129566 Li\n0.247553 0.247553 0.870434 Li\n0.500000 0.500000 0.000000 Mn\n0.999383 0.999383 0.741888 Co\n0.500000 0.500000 0.500000 Co\n0.000617 0.000617 0.258112 Co\n0.111434 0.111434 0.556760 O\n0.613874 0.613874 0.320025 O\n0.112641 0.112641 0.055312 O\n0.611881 0.611881 0.823665 O\n0.386126 0.386126 0.679975 O\n0.888566 0.888566 0.443240 O\n0.388119 0.388119 0.176335 O\n0.887359 0.887359 0.944688 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.518752267632016,
"density_atomic": 0.1123624664476487,
"volume": 142.3963046188082,
"volume_molar": 5.3595661882393815,
"formula_full": "Li4 Mn1 Co3 O8",
"formula_reduced": "Li4MnCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -105.54965159,
"energy_per_atom": -6.596853224375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.47165159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.4188847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.556000Z",
"spacegroup": 12
},
{
"id": "mp-775961",
"created_at": "2022-09-04T14:42:53.866208Z",
"structure_string": "Li8 Mn2 Sn2 W4 O24\n1.0\n5.429009 -0.014336 -0.009023\n-0.001271 5.836805 -8.476570\n0.581507 6.162099 4.238396\nLi Mn Sn W O\n8 2 2 4 24\ndirect\n0.564089 0.001562 0.296521 Li\n0.564082 0.501538 0.296509 Li\n0.085857 0.248548 0.778266 Li\n0.085796 0.748580 0.778239 Li\n0.551967 0.001481 0.765557 Li\n0.551899 0.501510 0.765532 Li\n0.071239 0.248165 0.293568 Li\n0.071049 0.748192 0.293586 Li\n0.504351 0.248794 0.503509 Mn\n0.504297 0.748775 0.503525 Mn\n0.002396 0.000471 0.002066 Sn\n0.002444 0.500494 0.002086 Sn\n0.000874 0.998522 0.501721 W\n0.503515 0.251898 0.002737 W\n0.503528 0.751920 0.002767 W\n0.000899 0.498537 0.501752 W\n0.791145 0.147950 0.431976 O\n0.791115 0.647936 0.431995 O\n0.976116 0.063998 0.740612 O\n0.976099 0.564022 0.740647 O\n0.178989 0.169748 0.053493 O\n0.179011 0.669861 0.053593 O\n0.291627 0.100918 0.435232 O\n0.291656 0.600916 0.435302 O\n0.321182 0.404243 0.927317 O\n0.321183 0.904242 0.927327 O\n0.478820 0.189502 0.745974 O\n0.478777 0.689559 0.746044 O\n0.491430 0.309850 0.246267 O\n0.491513 0.809823 0.246201 O\n0.661873 0.091380 0.056199 O\n0.661898 0.591369 0.056190 O\n0.685087 0.402347 0.552183 O\n0.685080 0.902340 0.552172 O\n0.805466 0.337717 0.925622 O\n0.805475 0.837729 0.925648 O\n0.987561 0.435784 0.258257 O\n0.987523 0.935798 0.258238 O\n0.189124 0.347049 0.554094 O\n0.188768 0.846933 0.553872 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Sn",
"W",
"O"
],
"chemical_system": "Li-Mn-O-Sn-W",
"density": 6.04717746928423,
"density_atomic": 0.09569748805946893,
"volume": 417.98380303506974,
"volume_molar": 6.292893243193263,
"formula_full": "Li8 Mn2 Sn2 W4 O24",
"formula_reduced": "Li4MnSn(WO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -299.68910273999995,
"energy_per_atom": -7.492227568499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.11310274,
"band_gap": 1.0090000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.225000Z",
"spacegroup": 1
}
]
}