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{
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{
"id": "mp-769519",
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"structure_string": "Li21 Fe4 O16\n1.0\n4.725594 4.530576 0.000000\n-4.725594 4.530576 0.000000\n0.000000 0.022865 9.495796\nLi Fe O\n21 4 16\ndirect\n0.464288 0.950042 0.762801 Li\n0.455547 0.955876 0.254570 Li\n0.281077 0.272704 0.722376 Li\n0.223648 0.219599 0.472621 Li\n0.278058 0.275643 0.221017 Li\n0.250007 0.243685 0.971448 Li\n0.044124 0.544453 0.745430 Li\n0.049958 0.535712 0.237199 Li\n0.018696 0.973696 0.738898 Li\n0.026304 0.981304 0.261102 Li\n0.965018 0.456429 0.490055 Li\n0.970918 0.029082 0.000000 Li\n0.969355 0.464854 0.991906 Li\n0.780401 0.776352 0.527379 Li\n0.724357 0.721942 0.778983 Li\n0.756315 0.749993 0.028552 Li\n0.727296 0.718923 0.277624 Li\n0.543571 0.034982 0.509945 Li\n0.535146 0.030645 0.008094 Li\n0.522934 0.477066 0.500000 Li\n0.515762 0.484238 0.000000 Li\n0.246229 0.753771 0.500000 Fe\n0.246737 0.753263 0.000000 Fe\n0.744035 0.255494 0.748491 Fe\n0.744506 0.255965 0.251509 Fe\n0.501906 0.239351 0.862212 O\n0.499968 0.234206 0.363812 O\n0.234823 0.478620 0.089311 O\n0.262789 0.997304 0.614220 O\n0.245322 0.019810 0.115124 O\n0.235392 0.488478 0.588352 O\n0.007132 0.264601 0.339824 O\n0.006224 0.250899 0.847030 O\n0.002696 0.737211 0.385780 O\n0.980190 0.754678 0.884876 O\n0.749101 0.993776 0.152970 O\n0.735399 0.992868 0.660176 O\n0.765794 0.500032 0.636188 O\n0.760649 0.498094 0.137788 O\n0.511522 0.764608 0.411648 O\n0.521380 0.765177 0.910689 O\n",
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"formula_full": "Li21 Fe4 O16",
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{
"id": "mp-21620",
"created_at": "2022-09-04T14:39:43.221497Z",
"structure_string": "U8 Si20 Tc12\n1.0\n10.940312 0.000000 0.000000\n0.000000 10.940312 0.000000\n0.000000 0.000000 5.481391\nU Si Tc\n8 20 12\ndirect\n0.235582 0.073688 0.500000 U\n0.764418 0.926312 0.500000 U\n0.926312 0.235582 0.500000 U\n0.073688 0.764418 0.500000 U\n0.573688 0.735582 0.000000 U\n0.735582 0.426312 0.000000 U\n0.264418 0.573688 0.000000 U\n0.426312 0.264418 0.000000 U\n0.500000 0.500000 0.765286 Si\n0.000000 0.000000 0.734714 Si\n0.500000 0.500000 0.234714 Si\n0.000000 0.000000 0.265286 Si\n0.674177 0.174177 0.750000 Si\n0.174177 0.325823 0.750000 Si\n0.825823 0.674177 0.750000 Si\n0.325823 0.825823 0.750000 Si\n0.325823 0.825823 0.250000 Si\n0.825823 0.674177 0.250000 Si\n0.174177 0.325823 0.250000 Si\n0.674177 0.174177 0.250000 Si\n0.475434 0.184250 0.500000 Si\n0.524566 0.815750 0.500000 Si\n0.815750 0.475434 0.500000 Si\n0.315750 0.024566 0.000000 Si\n0.684250 0.975434 0.000000 Si\n0.975434 0.315750 0.000000 Si\n0.024566 0.684250 0.000000 Si\n0.184250 0.524566 0.500000 Si\n0.141975 0.875611 0.000000 Tc\n0.500000 0.000000 0.750000 Tc\n0.000000 0.500000 0.250000 Tc\n0.500000 0.000000 0.250000 Tc\n0.358025 0.375611 0.500000 Tc\n0.641975 0.624389 0.500000 Tc\n0.624389 0.358025 0.500000 Tc\n0.375611 0.641975 0.500000 Tc\n0.875611 0.858025 0.000000 Tc\n0.858025 0.124389 0.000000 Tc\n0.124389 0.141975 0.000000 Tc\n0.000000 0.500000 0.750000 Tc\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Si-Tc-U",
"density": 9.217896749625782,
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"formula_full": "U8 Si20 Tc12",
"formula_reduced": "U2Si5Tc3",
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"energy": -342.41608346,
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"spacegroup": 128
},
{
"id": "mp-1019266",
"created_at": "2022-09-04T14:39:43.222672Z",
"structure_string": "Sm2 Te4\n1.0\n4.487713 0.000000 0.000000\n0.000000 4.487713 0.000000\n0.000000 0.000000 9.050855\nSm Te\n2 4\ndirect\n0.000000 0.500000 0.729057 Sm\n0.500000 0.000000 0.270943 Sm\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.370680 Te\n0.500000 0.000000 0.629320 Te\n",
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"volume": 182.28030946245417,
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"formula_full": "Sm2 Te4",
"formula_reduced": "SmTe2",
"formula_anonymous": "AB2",
"energy": -31.04504995,
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},
{
"id": "mp-9719",
"created_at": "2022-09-04T14:39:43.230855Z",
"structure_string": "Na8 Li4 Al4 P8\n1.0\n5.801896 -6.827164 0.000000\n5.801896 6.827164 0.000000\n0.000000 0.000000 5.801392\nNa Li Al P\n8 4 4 8\ndirect\n0.568489 0.931511 0.250000 Na\n0.678230 0.321770 0.213996 Na\n0.321770 0.678230 0.786004 Na\n0.068489 0.431511 0.250000 Na\n0.931511 0.568489 0.750000 Na\n0.431511 0.068489 0.750000 Na\n0.821770 0.178230 0.713996 Na\n0.178230 0.821770 0.286004 Na\n0.881310 0.881310 0.500000 Li\n0.118690 0.118690 0.500000 Li\n0.618690 0.618690 0.000000 Li\n0.381310 0.381310 0.000000 Li\n0.870335 0.870335 0.000000 Al\n0.129665 0.129665 0.000000 Al\n0.370335 0.370335 0.500000 Al\n0.629665 0.629665 0.500000 Al\n0.104179 0.895821 0.786366 P\n0.604179 0.395821 0.713634 P\n0.895821 0.104179 0.213634 P\n0.395821 0.604179 0.286366 P\n0.351385 0.148615 0.250000 P\n0.148615 0.351385 0.750000 P\n0.648615 0.851385 0.750000 P\n0.851385 0.648615 0.250000 P\n",
"nsites": 24,
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"elements": [
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"Li",
"Al",
"P"
],
"chemical_system": "Al-Li-Na-P",
"density": 2.0500512827683885,
"density_atomic": 0.052220227452275225,
"volume": 459.5920234536306,
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"formula_full": "Na8 Li4 Al4 P8",
"formula_reduced": "Na2LiAlP2",
"formula_anonymous": "ABC2D2",
"energy": -91.78305919,
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},
{
"id": "mp-8409",
"created_at": "2022-09-04T14:39:43.327460Z",
"structure_string": "K1 Y1 O2\n1.0\n6.345800 -1.745643 0.000000\n6.345800 1.745643 0.000000\n5.865598 0.000000 2.985165\nK Y O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Y\n0.228682 0.228682 0.228682 O\n0.771318 0.771318 0.771318 O\n",
"nsites": 4,
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"elements": [
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"Y",
"O"
],
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"density": 4.017324737723685,
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"formula_full": "K1 Y1 O2",
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"updated_at": "2021-11-28T01:34:39.567000Z",
"spacegroup": 166
},
{
"id": "mp-1101826",
"created_at": "2022-09-04T14:39:43.334588Z",
"structure_string": "Ir3 S8\n1.0\n4.062813 -4.024708 0.000000\n4.062813 4.024708 0.000000\n0.075852 0.000000 5.718302\nIr S\n3 8\ndirect\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.395067 0.888585 0.110455 S\n0.110455 0.395067 0.888585 S\n0.888585 0.110455 0.395067 S\n0.604933 0.111415 0.889545 S\n0.889545 0.604933 0.111415 S\n0.111415 0.889545 0.604933 S\n0.627289 0.627289 0.627289 S\n0.372711 0.372711 0.372711 S\n",
"nsites": 11,
"nelements": 2,
"elements": [
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],
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"volume": 187.00718549662946,
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"formula_full": "Ir3 S8",
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"energy": -67.18625401,
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"spacegroup": 148
},
{
"id": "mp-755567",
"created_at": "2022-09-04T14:39:43.419138Z",
"structure_string": "Fe6 O8 F4\n1.0\n4.679750 0.000000 0.000000\n0.000000 4.679750 0.000000\n0.000000 0.000000 9.132089\nFe O F\n6 8 4\ndirect\n0.500000 0.500000 0.681017 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.318983 Fe\n0.000000 0.000000 0.818983 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.181017 Fe\n0.693749 0.306251 0.843899 O\n0.693749 0.306251 0.156101 O\n0.806251 0.806251 0.656101 O\n0.806251 0.806251 0.343899 O\n0.193749 0.193749 0.656101 O\n0.193749 0.193749 0.343899 O\n0.306251 0.693749 0.843899 O\n0.306251 0.693749 0.156101 O\n0.688588 0.311412 0.500000 F\n0.811412 0.811412 0.000000 F\n0.188588 0.188588 0.000000 F\n0.311412 0.688588 0.500000 F\n",
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"volume": 199.9932975960956,
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"formula_full": "Fe6 O8 F4",
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{
"id": "mp-801720",
"created_at": "2022-09-04T14:39:43.148352Z",
"structure_string": "Li5 Mn3 Co2 O10\n1.0\n5.250629 0.000000 0.000000\n-0.853451 5.169850 0.000000\n-1.938500 -2.732546 6.954980\nLi Mn Co O\n5 3 2 10\ndirect\n0.392394 0.086433 0.411656 Li\n0.829927 0.714787 0.782259 Li\n0.500000 0.500000 0.500000 Li\n0.170073 0.285213 0.217741 Li\n0.607606 0.913567 0.588344 Li\n0.000000 0.500000 0.000000 Mn\n0.903012 0.100468 0.896256 Mn\n0.096988 0.899532 0.103744 Mn\n0.724089 0.337108 0.685013 Co\n0.275911 0.662892 0.314987 Co\n0.362454 0.383399 0.855021 O\n0.412470 0.811665 0.952237 O\n0.044882 0.224735 0.543272 O\n0.781136 0.014820 0.229084 O\n0.129515 0.563371 0.662978 O\n0.870485 0.436629 0.337022 O\n0.218864 0.985180 0.770916 O\n0.955118 0.775265 0.456728 O\n0.587530 0.188335 0.047763 O\n0.637546 0.616601 0.144979 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Li5 Mn3 Co2 O10",
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"energy": -75.65818961000001,
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{
"id": "mp-34148",
"created_at": "2022-09-04T14:39:43.148873Z",
"structure_string": "Li4 Mn2 Cl8\n1.0\n-3.756610 3.765220 5.217052\n3.756610 -3.765220 5.217052\n3.756610 3.765220 -5.217052\nLi Mn Cl\n4 2 8\ndirect\n0.119207 0.369207 0.750000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.880793 0.630793 0.250000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.254814 0.770093 0.015279 Cl\n0.254814 0.239535 0.484721 Cl\n0.251806 0.239507 0.012299 Cl\n0.727209 0.239507 0.487701 Cl\n0.272791 0.760493 0.512299 Cl\n0.748194 0.760493 0.987701 Cl\n0.745186 0.760465 0.515279 Cl\n0.745186 0.229907 0.984721 Cl\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.3699103271050976,
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"volume": 295.1695981067712,
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"formula_full": "Li4 Mn2 Cl8",
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"spacegroup": 74
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{
"id": "mp-1518084",
"created_at": "2022-09-04T14:39:43.154785Z",
"structure_string": "Sr4 La2 Bi2 O12\n1.0\n6.052089 -0.004529 0.010298\n0.004783 6.218674 -0.004909\n0.032045 0.006880 8.673686\nSr La Bi O\n4 2 2 12\ndirect\n0.512635 0.548194 0.250548 Sr\n0.987336 0.048192 0.249415 Sr\n0.487365 0.451806 0.749452 Sr\n0.012664 0.951808 0.750585 Sr\n0.500000 -0.000000 -0.000000 La\n0.000000 0.500000 0.500000 La\n0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.182435 0.213241 0.941832 O\n0.317573 0.713198 0.558184 O\n0.817565 0.786759 0.058168 O\n0.682427 0.286802 0.441816 O\n0.286867 0.689182 0.946254 O\n0.213091 0.189172 0.553766 O\n0.713133 0.310818 0.053746 O\n0.786909 0.810828 0.446234 O\n0.394580 0.955810 0.264623 O\n0.105370 0.455794 0.235398 O\n0.605420 0.044190 0.735377 O\n0.894630 0.544206 0.764602 O\n",
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"formula_full": "Sr4 La2 Bi2 O12",
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{
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{
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}