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{
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{
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{
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{
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"structure_string": "Al2 P2 H16 C6 Cl6\n1.0\n-6.290200 0.000000 2.699734\n0.006528 0.000000 -7.993512\n0.000000 -10.833024 0.000000\nAl P H C Cl\n2 2 16 6 6\ndirect\n0.403242 0.923106 0.749781 Al\n0.596758 0.076894 0.249781 Al\n0.424791 0.234793 0.748623 P\n0.575209 0.765207 0.248623 P\n0.367194 0.256344 0.531249 H\n0.632806 0.743656 0.031249 H\n0.628838 0.741546 0.468170 H\n0.371162 0.258454 0.968170 H\n0.121856 0.193399 0.614656 H\n0.878144 0.806601 0.114656 H\n0.870280 0.802956 0.383364 H\n0.129720 0.197044 0.883364 H\n0.315348 0.425338 0.618428 H\n0.684652 0.574662 0.118428 H\n0.681588 0.571747 0.381548 H\n0.318412 0.428253 0.881548 H\n0.721482 0.542623 0.766014 H\n0.278518 0.457377 0.266014 H\n0.802356 0.379104 0.677096 H\n0.197644 0.620896 0.177096 H\n0.292649 0.281479 0.614644 C\n0.707351 0.718521 0.114644 C\n0.699622 0.714508 0.383788 C\n0.300378 0.285492 0.883788 C\n0.686401 0.403550 0.735054 C\n0.313599 0.596450 0.235054 C\n0.718561 0.926403 0.749990 Cl\n0.281439 0.073597 0.249990 Cl\n0.230843 0.793289 0.587098 Cl\n0.769157 0.206711 0.087098 Cl\n0.769381 0.206179 0.412798 Cl\n0.230619 0.793821 0.912798 Cl\n",
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{
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"structure_string": "Sr2 Pr2 Ga2 Cu2 O10\n1.0\n-5.830575 0.000000 0.000000\n-0.138121 -6.072562 0.000000\n2.616880 2.173164 7.436484\nSr Pr Ga Cu O\n2 2 2 2 10\ndirect\n0.174380 0.648288 0.251718 Sr\n0.698212 0.003308 0.274531 Sr\n0.363178 0.866479 0.775291 Pr\n0.869053 0.421256 0.822662 Pr\n0.773607 0.580444 0.462536 Ga\n0.298755 0.280117 0.528921 Ga\n0.511008 0.359251 0.013473 Cu\n0.992520 0.000324 0.992364 Cu\n0.170825 0.730942 0.937653 O\n0.002551 0.814562 0.514125 O\n0.972482 0.343930 0.528222 O\n0.570876 0.584397 0.242890 O\n0.747555 0.785036 0.986691 O\n0.190347 0.193825 0.940131 O\n0.846981 0.276326 0.070774 O\n0.521873 0.556085 0.572243 O\n0.321119 0.054651 0.341434 O\n0.474676 0.224781 0.744341 O\n",
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"structure_string": "Ba4 La12 Mg8 Ti6 W2 O48\n1.0\n2.804142 5.206386 0.000000\n-2.804142 5.206386 0.000000\n0.000000 4.758211 38.327639\nBa La Mg Ti W O\n4 12 8 6 2 48\ndirect\n0.157812 0.157812 0.969054 Ba\n0.509497 0.509497 0.093328 Ba\n0.842188 0.842188 0.030946 Ba\n0.490503 0.490503 0.906672 Ba\n0.367544 0.367544 0.217556 La\n0.574138 0.574138 0.348402 La\n0.878613 0.878613 0.141011 La\n0.726502 0.726502 0.461986 La\n0.993964 0.993964 0.292425 La\n0.847748 0.847748 0.585910 La\n0.152252 0.152252 0.414090 La\n0.006036 0.006036 0.707575 La\n0.273498 0.273498 0.538014 La\n0.121387 0.121387 0.858989 La\n0.425862 0.425862 0.651598 La\n0.632456 0.632456 0.782444 La\n0.684965 0.684965 0.260314 Mg\n0.633289 0.633289 0.187179 Mg\n0.500000 0.500000 0.000000 Mg\n0.887495 0.887495 0.377502 Mg\n0.315035 0.315035 0.739686 Mg\n0.000000 0.000000 0.500000 Mg\n0.366711 0.366711 0.812821 Mg\n0.112505 0.112505 0.622498 Mg\n0.097268 0.097268 0.195302 Ti\n0.296963 0.296963 0.313795 Ti\n0.435003 0.435003 0.441748 Ti\n0.564997 0.564997 0.558252 Ti\n0.703037 0.703037 0.686205 Ti\n0.902732 0.902732 0.804698 Ti\n0.822768 0.822768 0.937353 W\n0.177232 0.177232 0.062647 W\n0.668914 0.150103 0.965575 O\n0.331889 0.331889 0.030557 O\n0.150103 0.668914 0.965575 O\n0.849897 0.331086 0.034425 O\n0.993609 0.486540 0.089932 O\n0.668111 0.668111 0.969443 O\n0.268005 0.268005 0.166093 O\n0.331086 0.849897 0.034425 O\n0.486540 0.993609 0.089932 O\n0.770874 0.271534 0.168264 O\n0.924350 0.447108 0.220503 O\n0.004959 0.004959 0.094209 O\n0.429255 0.429255 0.276567 O\n0.271534 0.770874 0.168264 O\n0.447108 0.924350 0.220503 O\n0.931785 0.424090 0.297130 O\n0.132739 0.618765 0.339015 O\n0.952307 0.952307 0.232287 O\n0.610051 0.610051 0.403980 O\n0.424090 0.931785 0.297130 O\n0.618765 0.132739 0.339015 O\n0.106115 0.598126 0.415910 O\n0.288601 0.789796 0.462461 O\n0.087430 0.087430 0.360564 O\n0.713402 0.713402 0.523672 O\n0.598126 0.106115 0.415910 O\n0.789796 0.288601 0.462461 O\n0.210204 0.711399 0.537539 O\n0.401874 0.893885 0.584090 O\n0.286598 0.286598 0.476328 O\n0.912570 0.912570 0.639436 O\n0.711399 0.210204 0.537539 O\n0.893885 0.401874 0.584090 O\n0.381235 0.867261 0.660985 O\n0.575910 0.068215 0.702870 O\n0.389949 0.389949 0.596020 O\n0.047693 0.047693 0.767713 O\n0.867261 0.381235 0.660985 O\n0.068215 0.575910 0.702870 O\n0.552892 0.075650 0.779497 O\n0.728466 0.229126 0.831736 O\n0.570745 0.570745 0.723433 O\n0.995041 0.995041 0.905791 O\n0.075650 0.552892 0.779497 O\n0.229126 0.728466 0.831736 O\n0.513460 0.006391 0.910068 O\n0.731995 0.731995 0.833907 O\n0.006391 0.513460 0.910068 O\n",
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"elements": [
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"Ti",
"W",
"O"
],
"chemical_system": "Ba-La-Mg-O-Ti-W",
"density": 5.688036566586414,
"density_atomic": 0.0714844464158151,
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"volume_molar": 8.424407073071592,
"formula_full": "Ba4 La12 Mg8 Ti6 W2 O48",
"formula_reduced": "Ba2La6Mg4Ti3WO24",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -665.7773138,
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"energy_above_hull": null,
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"energy_uncorrected": -623.9253138,
"band_gap": 1.9881,
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"total_magnetization": 0.0210548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.046000Z",
"spacegroup": 12
},
{
"id": "mp-1042650",
"created_at": "2022-09-04T14:39:31.965496Z",
"structure_string": "Zn8 Co8 Mo16 O56\n1.0\n15.213171 0.000000 0.000000\n0.000000 6.679811 0.000000\n0.000000 3.045205 11.826445\nZn Co Mo O\n8 8 16 56\ndirect\n0.522798 0.963964 0.754843 Zn\n0.863179 0.650500 0.024760 Zn\n0.363179 0.349500 0.475240 Zn\n0.136821 0.349500 0.975240 Zn\n0.636821 0.650500 0.524760 Zn\n0.977202 0.963964 0.254843 Zn\n0.477202 0.036036 0.245157 Zn\n0.022798 0.036036 0.745157 Zn\n0.639530 0.346686 0.088344 Co\n0.139530 0.653314 0.411656 Co\n0.360470 0.653314 0.911656 Co\n0.860470 0.346686 0.588344 Co\n0.764557 0.021380 0.247932 Co\n0.264557 0.978620 0.252068 Co\n0.235443 0.978620 0.752068 Co\n0.735443 0.021380 0.747932 Co\n0.896809 0.142718 0.994863 Mo\n0.036269 0.560605 0.696076 Mo\n0.463731 0.560605 0.196076 Mo\n0.963731 0.439395 0.303924 Mo\n0.740458 0.485213 0.807985 Mo\n0.240458 0.514787 0.692015 Mo\n0.259542 0.514787 0.192015 Mo\n0.759542 0.485213 0.307985 Mo\n0.536269 0.439395 0.803924 Mo\n0.141265 0.142578 0.479744 Mo\n0.641265 0.857422 0.020256 Mo\n0.858735 0.857422 0.520256 Mo\n0.396809 0.857282 0.505137 Mo\n0.603191 0.142718 0.494863 Mo\n0.103191 0.857282 0.005137 Mo\n0.358735 0.142578 0.979744 Mo\n0.010674 0.219552 0.951881 O\n0.510674 0.780448 0.548119 O\n0.989326 0.780448 0.048119 O\n0.489326 0.219552 0.451881 O\n0.833325 0.948896 0.940979 O\n0.333325 0.051104 0.559021 O\n0.166675 0.051104 0.059021 O\n0.666675 0.948896 0.440979 O\n0.870683 0.044371 0.150364 O\n0.370683 0.955629 0.349636 O\n0.129317 0.955629 0.849636 O\n0.629317 0.044371 0.650364 O\n0.288813 0.366857 0.944033 O\n0.788813 0.633143 0.555967 O\n0.711187 0.633143 0.055967 O\n0.211187 0.366857 0.444033 O\n0.362684 0.024448 0.129790 O\n0.862684 0.975552 0.370210 O\n0.637316 0.975552 0.870210 O\n0.137316 0.024448 0.629790 O\n0.330986 0.954550 0.900868 O\n0.471526 0.692632 0.816223 O\n0.830986 0.045450 0.599132 O\n0.169014 0.954550 0.400868 O\n0.489415 0.249655 0.728387 O\n0.989415 0.750345 0.771613 O\n0.510585 0.750345 0.271613 O\n0.010585 0.249655 0.228387 O\n0.466067 0.250131 0.949020 O\n0.966067 0.749869 0.550980 O\n0.533933 0.749869 0.050980 O\n0.033933 0.250131 0.449020 O\n0.859865 0.549757 0.196831 O\n0.359865 0.450243 0.303169 O\n0.140135 0.450243 0.803169 O\n0.640135 0.549757 0.696831 O\n0.709468 0.288577 0.240120 O\n0.209468 0.711423 0.259880 O\n0.290532 0.711423 0.759880 O\n0.790532 0.288577 0.740120 O\n0.665627 0.405928 0.450712 O\n0.165627 0.594072 0.049288 O\n0.334373 0.594072 0.549288 O\n0.834373 0.405928 0.950712 O\n0.720412 0.741816 0.284511 O\n0.220412 0.258184 0.215489 O\n0.279588 0.258184 0.715489 O\n0.779588 0.741816 0.784511 O\n0.860931 0.405524 0.413560 O\n0.360931 0.594476 0.086440 O\n0.139069 0.594476 0.586440 O\n0.639069 0.405524 0.913560 O\n0.028474 0.692632 0.316223 O\n0.528474 0.307368 0.183777 O\n0.971526 0.307368 0.683777 O\n0.669014 0.045450 0.099132 O\n",
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],
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"formula_full": "Zn8 Co8 Mo16 O56",
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},
{
"id": "mp-1247340",
"created_at": "2022-09-04T14:39:37.129002Z",
"structure_string": "Mn1 Fe2 N2\n1.0\n2.894172 0.000192 -0.000354\n-1.446921 2.506451 -0.000036\n0.001061 0.000524 6.294368\nMn Fe N\n1 2 2\ndirect\n0.000002 0.000003 0.500023 Mn\n0.666868 0.333368 0.167198 Fe\n0.333131 0.666630 0.832773 Fe\n0.666550 0.333253 0.706813 N\n0.333449 0.666746 0.293193 N\n",
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],
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"formula_full": "Mn1 Fe2 N2",
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"spacegroup": 164
}
]
}