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{
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{
"id": "mp-861293",
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"formula_full": "Li16 Ni2 O8 F4",
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{
"id": "mp-685011",
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"structure_string": "Te8 I3\n1.0\n2.320804 2.274410 0.000000\n-2.320804 2.274410 0.000000\n0.000000 1.394443 90.438456\nTe I\n8 3\ndirect\n0.984635 0.984635 0.387273 Te\n0.977726 0.977726 0.197264 Te\n0.991862 0.991862 0.130413 Te\n0.990455 0.990455 0.011658 Te\n0.984614 0.984614 0.163902 Te\n0.968087 0.968087 0.310211 Te\n0.984511 0.984511 0.279686 Te\n0.977553 0.977553 0.043353 Te\n0.484501 0.484501 0.344846 I\n0.475808 0.475808 0.241701 I\n0.479248 0.479248 0.084473 I\n",
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"formula_full": "Te8 I3",
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"spacegroup": 8
},
{
"id": "mp-1185363",
"created_at": "2022-09-04T14:43:11.844503Z",
"structure_string": "Li1 Mg1 Hg2\n1.0\n0.000000 3.426346 3.426346\n3.426346 0.000000 3.426346\n3.426346 3.426346 0.000000\nLi Mg Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"formula_full": "Li1 Mg1 Hg2",
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"spacegroup": 225
},
{
"id": "mp-1221375",
"created_at": "2022-09-04T14:43:11.872717Z",
"structure_string": "Na2 Ca1 Si1\n1.0\n0.000000 3.669253 3.669253\n3.669253 0.000000 3.669253\n3.669253 3.669253 0.000000\nNa Ca Si\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Si\n",
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"spacegroup": 216
},
{
"id": "mp-703320",
"created_at": "2022-09-04T14:43:11.982182Z",
"structure_string": "Sr16 Fe6 Co2 Mo8 O45\n1.0\n4.942626 0.005979 -2.863034\n-1.619734 4.663134 -2.849833\n-0.178751 -0.148494 45.625645\nSr Fe Co Mo O\n16 6 2 8 45\ndirect\n0.260203 0.761243 0.940132 Sr\n0.256942 0.757572 0.814285 Sr\n0.761978 0.262454 0.940500 Sr\n0.256217 0.758272 0.689084 Sr\n0.755181 0.255894 0.814064 Sr\n0.240759 0.739841 0.559837 Sr\n0.758121 0.260086 0.689826 Sr\n0.266389 0.767524 0.441856 Sr\n0.747746 0.246598 0.562015 Sr\n0.257734 0.757929 0.314365 Sr\n0.759977 0.260291 0.440106 Sr\n0.263594 0.766206 0.191645 Sr\n0.744198 0.243190 0.310859 Sr\n0.252798 0.752134 0.062969 Sr\n0.761381 0.261843 0.190805 Sr\n0.740596 0.239463 0.059895 Sr\n0.995963 0.996540 0.623960 Fe\n0.007528 0.005852 0.501436 Fe\n-0.000531 -0.000764 0.374808 Fe\n0.006286 0.007017 0.001569 Fe\n0.007668 0.008534 0.252256 Fe\n0.997019 0.996888 0.124281 Fe\n0.003931 0.003926 0.875983 Co\n0.006539 0.008312 0.751936 Co\n0.506330 0.506810 0.001541 Mo\n0.500308 0.500480 0.875103 Mo\n0.500536 0.501793 0.750308 Mo\n0.513048 0.514224 0.628484 Mo\n0.508554 0.507906 0.501951 Mo\n0.511065 0.510540 0.377678 Mo\n0.507919 0.508115 0.252138 Mo\n0.508083 0.508007 0.127033 Mo\n0.261330 0.259769 0.940182 O\n0.217585 0.697960 0.873809 O\n0.293446 0.218590 0.873999 O\n0.253634 0.253511 0.813308 O\n0.736711 0.734789 0.933940 O\n0.699132 0.773917 0.874128 O\n0.218873 0.697671 0.748979 O\n0.773733 0.292975 0.873980 O\n0.294293 0.219556 0.748794 O\n0.253888 0.258926 0.688981 O\n0.741311 0.741430 0.810372 O\n0.696532 0.771475 0.748852 O\n0.202368 0.698585 0.620877 O\n0.771490 0.294299 0.748788 O\n0.273003 0.210781 0.617654 O\n0.749719 0.751037 0.687470 O\n0.670364 0.729040 0.617855 O\n0.221814 0.729551 0.502037 O\n0.767259 0.271129 0.621692 O\n0.294674 0.223932 0.503697 O\n0.264646 0.262086 0.440651 O\n0.739516 0.737727 0.559910 O\n0.734497 0.805959 0.503864 O\n0.202039 0.658571 0.364497 O\n0.796577 0.288083 0.502409 O\n0.286773 0.216019 0.374188 O\n0.747492 0.742871 0.436319 O\n0.708525 0.778744 0.374482 O\n0.222306 0.728818 0.252227 O\n0.712699 0.256218 0.364124 O\n0.293694 0.225858 0.253185 O\n0.266569 0.263335 0.191467 O\n0.743546 0.743870 0.310873 O\n0.728960 0.797450 0.252809 O\n0.202860 0.659402 0.114861 O\n0.797945 0.290498 0.252909 O\n0.278984 0.211628 0.123327 O\n0.743588 0.742516 0.185837 O\n0.710207 0.777846 0.123947 O\n0.223386 0.728975 0.002180 O\n0.718284 0.262200 0.115058 O\n0.289626 0.224282 0.002271 O\n0.739229 0.739968 0.059681 O\n0.727221 0.793860 0.001945 O\n0.796414 0.290371 0.002576 O\n",
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],
"chemical_system": "Co-Fe-Mo-O-Sr",
"density": 5.301646079839265,
"density_atomic": 0.07355302074483684,
"volume": 1046.8638707187988,
"volume_molar": 8.187482579255907,
"formula_full": "Sr16 Fe6 Co2 Mo8 O45",
"formula_reduced": "Sr16Fe6Co2Mo8O45",
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"energy": -588.45579634,
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"spacegroup": 3
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{
"id": "mp-889033",
"created_at": "2022-09-04T14:43:12.013891Z",
"structure_string": "Li2 Co4 P6 O24\n1.0\n8.391702 0.000000 0.000000\n-4.188557 7.290691 0.000000\n-0.022465 -4.843957 7.556150\nLi Co P O\n2 4 6 24\ndirect\n0.953218 0.875033 0.861696 Li\n0.046782 0.124967 0.138304 Li\n0.714469 0.575242 0.571353 Co\n0.758671 0.393209 0.943373 Co\n0.241329 0.606791 0.056627 Co\n0.285531 0.424758 0.428647 Co\n0.749238 0.711622 0.750710 P\n0.460751 0.998218 0.749906 P\n0.036651 0.286176 0.749366 P\n0.963349 0.713824 0.250634 P\n0.539249 0.001782 0.250094 P\n0.250762 0.288378 0.249290 P\n0.597925 0.453168 0.082855 O\n0.263539 0.057837 0.108209 O\n0.632146 0.119924 0.103479 O\n0.880883 0.702056 0.792064 O\n0.661870 0.535910 0.726934 O\n0.028995 0.039510 0.583377 O\n0.401788 0.145711 0.735887 O\n0.231406 0.737498 0.798200 O\n0.903600 0.365425 0.802464 O\n0.760524 0.559896 0.429047 O\n0.711276 0.602036 0.277133 O\n0.154469 0.769318 0.423513 O\n0.845531 0.230682 0.576487 O\n0.288724 0.397964 0.722867 O\n0.239476 0.440104 0.570953 O\n0.096400 0.634575 0.197536 O\n0.768594 0.262502 0.201800 O\n0.598212 0.854289 0.264113 O\n0.971005 0.960490 0.416623 O\n0.338130 0.464090 0.273066 O\n0.119117 0.297944 0.207936 O\n0.367854 0.880076 0.896521 O\n0.736461 0.942163 0.891791 O\n0.402075 0.546832 0.917145 O\n",
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"formula_full": "Li2 Co4 P6 O24",
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{
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{
"id": "mp-1095812",
"created_at": "2022-09-04T14:43:12.160835Z",
"structure_string": "La1 Zn1 Hg2\n1.0\n-5.961317 6.364137 8.963696\n5.961317 -6.364137 8.963696\n5.961317 6.364137 -8.963696\nLa Zn Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Zn\n0.000000 0.235202 0.235202 Hg\n0.000000 0.764798 0.764798 Hg\n",
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"volume": 1360.281673914795,
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{
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{
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"structure_string": "Mg1 Cr3 S6 O24\n1.0\n7.823613 -4.152047 0.000000\n7.823613 4.152047 0.000000\n5.620092 0.000000 6.845654\nMg Cr S O\n1 3 6 24\ndirect\n0.641749 0.641749 0.641749 Mg\n0.849183 0.849183 0.849183 Cr\n0.355750 0.355750 0.355750 Cr\n0.150315 0.150315 0.150315 Cr\n0.539639 0.960565 0.245836 S\n0.746690 0.461243 0.044320 S\n0.044320 0.746690 0.461243 S\n0.960565 0.245836 0.539639 S\n0.245836 0.539639 0.960565 S\n0.461243 0.044320 0.746690 S\n0.670517 0.993395 0.038350 O\n0.342832 0.981884 0.277787 O\n0.720006 0.651041 0.028445 O\n0.022802 0.954647 0.324185 O\n0.295059 0.510671 0.111836 O\n0.619278 0.765799 0.374502 O\n0.954647 0.324185 0.022802 O\n0.242992 0.616250 0.378419 O\n0.892952 0.706274 0.484788 O\n0.484788 0.892952 0.706274 O\n0.616250 0.378419 0.242992 O\n0.028445 0.720006 0.651041 O\n0.981884 0.277787 0.342832 O\n0.374502 0.619278 0.765799 O\n0.510671 0.111836 0.295059 O\n0.111836 0.295059 0.510671 O\n0.765799 0.374502 0.619278 O\n0.038350 0.670517 0.993395 O\n0.378419 0.242992 0.616250 O\n0.706274 0.484788 0.892952 O\n0.993395 0.038350 0.670517 O\n0.277787 0.342832 0.981884 O\n0.651041 0.028445 0.720006 O\n0.324185 0.022802 0.954647 O\n",
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"formula_full": "Mg1 Cr3 S6 O24",
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{
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n-0.000001 5.559958 0.000000\n0.000014 -0.000001 7.930272\n5.789551 -0.000001 0.000011\nLi Ni P O\n4 4 4 16\ndirect\n0.000005 0.999995 0.000000 Li\n0.499995 0.500005 0.500000 Li\n0.499995 0.999995 0.000000 Li\n0.000005 0.500005 0.500000 Li\n0.250000 0.750000 0.750000 Ni\n0.250000 0.750000 0.250000 Ni\n0.750000 0.250000 0.250000 Ni\n0.750000 0.250000 0.750000 Ni\n0.250000 0.120300 0.500000 P\n0.750000 0.620324 0.000001 P\n0.250000 0.379699 0.999999 P\n0.750000 0.879677 0.499999 P\n0.249999 0.011619 0.276998 O\n0.749999 0.511633 0.776981 O\n0.250001 0.488381 0.777000 O\n0.750000 0.988366 0.276983 O\n0.250000 0.011620 0.723002 O\n0.750000 0.511633 0.223016 O\n0.250001 0.488382 0.223003 O\n0.750001 0.988366 0.723020 O\n0.020853 0.239404 0.499999 O\n0.520842 0.739396 0.000000 O\n0.479147 0.239404 0.499999 O\n0.979157 0.739397 0.999998 O\n0.020853 0.260594 0.000001 O\n0.520843 0.760604 0.500002 O\n0.479147 0.260595 0.000002 O\n0.979158 0.760605 0.499999 O\n",
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],
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{
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"structure_string": "Li2 La3 Ti2 Nb2 O13\n1.0\n2.005694 16.979260 0.000000\n-2.005694 16.979260 0.000000\n0.000000 0.464365 3.986071\nLi La Ti Nb O\n2 3 2 2 13\ndirect\n0.754626 0.754626 0.743538 Li\n0.254367 0.254367 0.248145 Li\n0.503949 0.503949 0.488416 La\n0.384748 0.384748 0.630536 La\n0.623894 0.623894 0.376411 La\n0.946015 0.946015 0.057315 Ti\n0.062338 0.062338 0.938889 Ti\n0.825136 0.825136 0.180574 Nb\n0.183779 0.183779 0.816718 Nb\n0.004182 0.004182 0.003744 O\n0.946842 0.946842 0.556959 O\n0.445976 0.445976 0.057414 O\n0.887857 0.887857 0.112316 O\n0.833481 0.833481 0.671169 O\n0.334147 0.334147 0.173524 O\n0.768540 0.768540 0.230913 O\n0.240323 0.240323 0.757598 O\n0.674935 0.674935 0.827088 O\n0.174919 0.174919 0.324947 O\n0.120695 0.120695 0.875918 O\n0.562191 0.562191 0.940268 O\n0.061588 0.061588 0.439729 O\n",
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"density_atomic": 0.08103342979303188,
"volume": 271.4928894925264,
"volume_molar": 7.431674526650541,
"formula_full": "Li2 La3 Ti2 Nb2 O13",
"formula_reduced": "Li2La3Ti2Nb2O13",
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]
}