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{
"id": "jvasp-120458",
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"structure_string": "Sc12 Si12 Pt4\n1.0\n4.038989 -0.000000 0.000000\n0.000000 10.253170 0.000000\n-0.000000 0.000000 11.718808\nSc Si Pt\n12 12 4\ndirect\n0.250000 0.875689 0.020393 Sc\n0.750000 0.157762 0.698938 Sc\n0.750000 0.342238 0.198938 Sc\n0.250000 0.842238 0.301063 Sc\n0.750000 0.420154 0.900398 Sc\n0.750000 0.079846 0.400398 Sc\n0.250000 0.657762 0.801063 Sc\n0.250000 0.920154 0.599602 Sc\n0.750000 0.375689 0.479607 Sc\n0.750000 0.124311 0.979607 Sc\n0.250000 0.624311 0.520393 Sc\n0.250000 0.579846 0.099602 Sc\n0.750000 0.747809 0.655705 Si\n0.750000 0.686268 0.957164 Si\n0.750000 0.813732 0.457164 Si\n0.250000 0.313732 0.042836 Si\n0.250000 0.186268 0.542836 Si\n0.750000 0.752191 0.155705 Si\n0.250000 0.482420 0.324535 Si\n0.250000 0.247809 0.844295 Si\n0.750000 0.517580 0.675465 Si\n0.750000 0.982420 0.175465 Si\n0.250000 0.017580 0.824535 Si\n0.250000 0.252191 0.344295 Si\n0.750000 0.613501 0.322970 Pt\n0.250000 0.386499 0.677030 Pt\n0.250000 0.113501 0.177030 Pt\n0.750000 0.886499 0.822970 Pt\n",
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{
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{
"id": "jvasp-117201",
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"updated_at": "2022-09-04T14:38:51.476151Z",
"structure_string": "Mn1 Zn3 Fe8 O16\n1.0\n5.749935 -0.000000 0.000000\n0.000000 5.749935 0.000000\n-0.000000 -0.000000 8.128060\nMn Zn Fe O\n1 3 8 16\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.747918 Zn\n-0.000000 0.500000 0.252082 Zn\n-0.000000 0.746865 0.876807 Fe\n0.500000 0.251562 0.371325 Fe\n0.746865 0.000000 0.123193 Fe\n0.251562 0.500000 0.628675 Fe\n0.253135 0.000000 0.123193 Fe\n-0.000000 0.253135 0.876807 Fe\n0.500000 0.748439 0.371325 Fe\n0.748439 0.500000 0.628675 Fe\n0.500000 0.237482 0.128375 O\n0.762519 0.500000 0.871625 O\n0.277426 0.000000 0.359039 O\n0.237482 0.500000 0.871625 O\n0.722575 0.000000 0.359039 O\n-0.000000 0.722575 0.640961 O\n-0.000000 0.222158 0.113223 O\n-0.000000 0.777843 0.113223 O\n0.222158 0.000000 0.886777 O\n0.724495 0.500000 0.390899 O\n0.777843 0.000000 0.886777 O\n0.275506 0.500000 0.390899 O\n0.500000 0.762519 0.128375 O\n0.500000 0.275506 0.609101 O\n0.500000 0.724495 0.609101 O\n-0.000000 0.277426 0.640961 O\n",
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{
"id": "jvasp-118999",
"created_at": "2022-09-04T14:38:51.069901Z",
"updated_at": "2022-09-04T14:38:51.069927Z",
"structure_string": "Na4 Fe8 O16\n1.0\n4.847330 0.000000 0.000000\n-0.000000 4.973577 2.563534\n-0.000000 -0.147083 12.495762\nNa Fe O\n4 8 16\ndirect\n0.969390 0.500000 0.250000 Na\n0.647220 0.000000 0.750000 Na\n0.352780 0.000000 0.250000 Na\n0.030610 0.500001 0.750000 Na\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500001 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.997100 0.753821 0.496171 Fe\n0.002900 0.753821 0.996171 Fe\n0.997100 0.246180 0.003828 Fe\n0.002900 0.246180 0.503828 Fe\n0.329949 0.661999 0.588021 O\n0.166321 0.093736 0.407692 O\n0.166335 0.590833 0.407686 O\n0.336201 0.841799 0.908187 O\n0.336201 0.158203 0.591812 O\n0.329949 0.338002 0.911978 O\n0.670051 0.338002 0.411978 O\n0.833679 0.093737 0.907692 O\n0.663799 0.841798 0.408187 O\n0.663799 0.158202 0.091813 O\n0.833665 0.590834 0.907686 O\n0.833679 0.906265 0.592307 O\n0.166321 0.906264 0.092307 O\n0.833665 0.409168 0.592313 O\n0.670051 0.661999 0.088021 O\n0.166335 0.409168 0.092313 O\n",
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{
"id": "jvasp-120744",
"created_at": "2022-09-04T14:38:49.088078Z",
"updated_at": "2022-09-04T14:38:49.088088Z",
"structure_string": "Li4 Cr3 Co1 P4 O16\n1.0\n6.150023 -0.000000 0.000000\n0.000000 4.716065 0.035811\n-0.000000 0.004678 10.066731\nLi Cr Co P O\n4 3 1 4 16\ndirect\n0.255755 0.991452 0.004039 Li\n0.744245 0.991452 0.004039 Li\n0.741248 0.501505 0.493146 Li\n0.258751 0.501505 0.493146 Li\n0.500000 0.538429 0.782914 Cr\n-0.000000 0.457464 0.218891 Cr\n-0.000000 0.048601 0.717089 Cr\n0.500000 0.967629 0.278447 Co\n0.500000 0.084740 0.595559 P\n0.500000 0.418753 0.092437 P\n-0.000000 0.580165 0.906095 P\n-0.000000 0.916444 0.405783 P\n0.700615 0.219175 0.668089 O\n-0.000000 0.244687 0.398665 O\n-0.000000 0.253251 0.899687 O\n0.297133 0.283311 0.161957 O\n0.702866 0.283311 0.161957 O\n0.500000 0.294947 0.947836 O\n-0.000000 0.693534 0.051435 O\n0.201958 0.778323 0.338639 O\n0.201993 0.717735 0.837150 O\n0.500000 0.743892 0.090290 O\n0.500000 0.757213 0.602460 O\n0.798042 0.778323 0.338639 O\n0.299385 0.219175 0.668089 O\n-0.000000 0.809365 0.553359 O\n0.798006 0.717735 0.837150 O\n0.500000 0.207896 0.453004 O\n",
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{
"id": "jvasp-119109",
"created_at": "2022-09-04T14:38:51.490965Z",
"updated_at": "2022-09-04T14:38:51.490990Z",
"structure_string": "Dy4 Mo4 O20\n1.0\n12.444645 0.000000 0.000000\n-0.000000 4.715951 2.417970\n-0.000000 0.025128 6.865394\nDy Mo O\n4 4 20\ndirect\n0.059475 0.657160 0.716779 Dy\n0.940526 0.342840 0.283221 Dy\n0.559475 0.342841 0.783220 Dy\n0.440525 0.657160 0.216779 Dy\n0.363729 0.913270 0.647817 Mo\n0.636272 0.086730 0.352183 Mo\n0.863729 0.086730 0.852183 Mo\n0.136271 0.913270 0.147817 Mo\n0.057372 0.707269 0.041615 O\n0.236134 0.768794 0.737728 O\n0.763867 0.231206 0.262272 O\n0.339563 0.232147 0.415259 O\n0.263866 0.768794 0.237728 O\n0.660437 0.767853 0.584740 O\n0.942628 0.292731 0.958384 O\n0.736134 0.231206 0.762271 O\n0.557372 0.292731 0.458384 O\n0.078195 0.018486 0.343633 O\n0.578196 0.981514 0.156367 O\n0.421805 0.018487 0.843632 O\n0.160437 0.232148 0.915259 O\n0.921805 0.981514 0.656367 O\n0.057488 0.456892 0.486831 O\n0.942513 0.543108 0.513168 O\n0.557488 0.543108 0.013169 O\n0.442512 0.456893 0.986831 O\n0.442628 0.707269 0.541615 O\n0.839563 0.767853 0.084741 O\n",
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{
"id": "jvasp-119421",
"created_at": "2022-09-04T14:38:51.194387Z",
"updated_at": "2022-09-04T14:38:51.194412Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.783711 -0.003395 1.098002\n0.729989 6.324760 0.434743\n-0.042458 0.014753 7.551388\nLi Mn Co O\n8 2 4 14\ndirect\n0.920231 0.155350 0.632920 Li\n0.644268 0.704040 0.229636 Li\n0.509902 0.998507 0.501563 Li\n0.215708 0.564947 0.075886 Li\n0.060327 0.845442 0.365195 Li\n0.774707 0.436604 0.920296 Li\n0.372761 0.293051 0.772967 Li\n0.715869 0.569217 0.568380 Li\n0.999746 0.001466 0.001132 Mn\n0.146494 0.707850 0.707430 Mn\n0.572202 0.856587 0.856029 Co\n0.284649 0.430303 0.430176 Co\n0.428037 0.142921 0.144029 Co\n0.856291 0.287463 0.287926 Co\n0.449157 0.593043 0.821559 O\n0.249766 0.984505 0.763892 O\n0.974590 0.550864 0.322316 O\n0.829409 0.853764 0.626101 O\n0.535391 0.407552 0.193843 O\n0.371615 0.708200 0.474621 O\n0.107833 0.266570 0.046410 O\n0.680448 0.128071 0.906191 O\n0.603962 0.290387 0.517534 O\n0.319403 0.875107 0.094531 O\n0.179905 0.164124 0.376494 O\n0.891439 0.731210 0.952910 O\n0.751631 0.011931 0.236139 O\n0.054253 0.440907 0.673888 O\n",
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{
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"updated_at": "2022-09-04T14:38:49.711507Z",
"structure_string": "Ce2 Fe18 Si8\n1.0\n6.728167 0.000000 -3.764654\n-2.106461 6.389918 -3.764654\n0.034490 0.047685 7.956235\nCe Fe Si\n2 18 8\ndirect\n0.750000 0.750000 0.500001 Ce\n0.250000 0.250000 0.500000 Ce\n0.500000 -0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.948202 0.448201 0.644855 Fe\n0.696653 0.196653 0.644855 Fe\n0.196653 0.948202 0.644855 Fe\n0.448202 0.696653 0.644855 Fe\n0.303347 0.803347 0.355146 Fe\n0.803347 0.051798 0.355145 Fe\n0.051798 0.551798 0.355145 Fe\n0.066810 0.802140 0.000001 Fe\n0.551799 0.303347 0.355145 Fe\n0.697860 0.433190 0.000001 Fe\n0.197860 0.066810 0.000000 Fe\n0.802141 0.933190 0.000001 Fe\n0.302140 0.566810 0.000001 Fe\n0.566811 0.697860 0.000001 Fe\n0.933190 0.197860 0.000001 Fe\n0.433190 0.302140 0.000001 Fe\n0.205886 0.705886 0.751752 Si\n0.954134 0.794114 0.248249 Si\n0.294114 0.454133 0.248248 Si\n0.794114 0.294114 0.248248 Si\n0.454134 0.954134 0.248248 Si\n0.045867 0.205885 0.751752 Si\n0.705886 0.545866 0.751753 Si\n0.545867 0.045866 0.751752 Si\n",
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{
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"created_at": "2022-09-04T14:38:50.983329Z",
"updated_at": "2022-09-04T14:38:50.983359Z",
"structure_string": "Dy4 Al18 Ir6\n1.0\n7.535566 -0.006602 0.000000\n-3.711478 6.558181 0.000000\n-0.000000 -0.000000 9.496139\nDy Al Ir\n4 18 6\ndirect\n0.995638 0.671319 0.750000 Dy\n0.004362 0.328681 0.250000 Dy\n0.671319 0.995638 0.750000 Dy\n0.328681 0.004362 0.250000 Dy\n0.451653 0.660833 0.250000 Al\n0.548347 0.339167 0.750000 Al\n0.660833 0.451653 0.250000 Al\n0.339167 0.548347 0.750000 Al\n0.333393 0.333393 0.445480 Al\n0.666607 0.666607 0.554520 Al\n0.666607 0.666607 0.945481 Al\n0.333393 0.333393 0.054520 Al\n0.335221 0.001114 0.574427 Al\n0.664780 0.998886 0.074427 Al\n0.001114 0.335220 0.925574 Al\n0.335221 0.001114 0.925574 Al\n0.998886 0.664780 0.074427 Al\n0.998886 0.664780 0.425573 Al\n0.001114 0.335220 0.574427 Al\n0.870898 0.870898 0.250000 Al\n0.129102 0.129102 0.750000 Al\n0.664780 0.998886 0.425573 Al\n0.000000 0.000000 0.500000 Ir\n0.671790 0.328210 0.500000 Ir\n0.328210 0.671790 0.500000 Ir\n0.328210 0.671790 -0.000000 Ir\n0.671790 0.328210 -0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
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"structure_string": "Sm8 Sb20\n1.0\n4.257145 0.000000 0.000000\n-0.000000 13.125642 2.819352\n0.000000 0.056415 14.974666\nSm Sb\n8 20\ndirect\n0.250000 0.668725 0.577861 Sm\n0.750001 0.331275 0.422139 Sm\n0.250000 0.391557 0.771489 Sm\n0.750001 0.608443 0.228511 Sm\n0.250000 0.951918 0.362671 Sm\n0.750001 0.048081 0.637330 Sm\n0.250000 0.662275 0.855223 Sm\n0.750001 0.337724 0.144777 Sm\n0.750001 0.287049 0.650510 Sb\n0.250000 0.140278 0.778776 Sb\n0.750001 0.859722 0.221224 Sb\n0.750001 0.856469 0.519864 Sb\n0.750001 0.574595 0.734913 Sb\n0.250000 0.143531 0.480136 Sb\n0.250000 0.712951 0.349490 Sb\n0.250000 0.425405 0.265087 Sb\n0.750001 0.848886 0.825692 Sb\n0.750001 0.580800 0.024510 Sb\n0.750001 0.138665 0.322364 Sb\n0.250000 0.861334 0.677636 Sb\n0.250000 0.970640 0.099128 Sb\n0.250000 0.419200 0.975490 Sb\n0.750001 0.279373 0.940213 Sb\n0.250000 0.720627 0.059787 Sb\n0.750001 0.575234 0.448035 Sb\n0.250000 0.424766 0.551966 Sb\n0.250000 0.151113 0.174308 Sb\n0.750001 0.029359 0.900872 Sb\n",
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"created_at": "2022-09-04T14:38:48.671558Z",
"updated_at": "2022-09-04T14:38:48.671588Z",
"structure_string": "Zn8 B4 O16\n1.0\n3.183771 -0.000000 0.000000\n0.000000 9.336396 0.000000\n-0.000000 0.000000 9.412232\nZn B O\n8 4 16\ndirect\n0.250000 0.069172 0.120304 Zn\n0.750000 0.930829 0.879696 Zn\n0.750000 0.569172 0.379696 Zn\n0.250000 0.430828 0.620304 Zn\n0.250000 0.693619 0.106259 Zn\n0.750000 0.306382 0.893741 Zn\n0.750000 0.193618 0.393741 Zn\n0.250000 0.806382 0.606259 Zn\n0.250000 0.121714 0.661003 B\n0.750000 0.878287 0.338997 B\n0.750000 0.621714 0.838997 B\n0.250000 0.378286 0.161003 B\n0.750000 0.383458 0.486807 O\n0.250000 0.616542 0.513193 O\n0.250000 0.126819 0.515329 O\n0.750000 0.873181 0.484670 O\n0.750000 0.626819 0.984670 O\n0.250000 0.373181 0.015330 O\n0.250000 0.990241 0.729148 O\n0.750000 0.748060 0.760734 O\n0.750000 0.490240 0.770851 O\n0.250000 0.509760 0.229148 O\n0.250000 0.248060 0.739266 O\n0.750000 0.751940 0.260734 O\n0.750000 0.116542 0.986807 O\n0.250000 0.251940 0.239266 O\n0.750000 0.009760 0.270852 O\n0.250000 0.883458 0.013193 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"B",
"O"
],
"chemical_system": "B-O-Zn",
"density": 4.881740316698915,
"density_atomic": 0.10007931437742557,
"volume": 279.7780957451866,
"volume_molar": 6.017368121936681,
"formula_full": "Zn8 B4 O16",
"formula_reduced": "Zn2BO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.5381024833333332,
"spacegroup": 62
},
{
"id": "jvasp-119447",
"created_at": "2022-09-04T14:38:49.732521Z",
"updated_at": "2022-09-04T14:38:49.732539Z",
"structure_string": "Ca4 Er8 S16\n1.0\n3.861004 -0.000000 0.000000\n0.000000 12.855952 0.000000\n-0.000000 -0.000000 13.024101\nCa Er S\n4 8 16\ndirect\n0.250000 0.368974 0.582911 Ca\n0.250000 0.868974 0.917089 Ca\n0.749999 0.631026 0.417089 Ca\n0.749999 0.131026 0.082911 Ca\n0.749999 0.353351 0.297660 Er\n0.749999 0.853351 0.202339 Er\n0.250000 0.146649 0.797660 Er\n0.250000 0.646649 0.702339 Er\n0.749999 0.892976 0.583696 Er\n0.250000 0.607024 0.083696 Er\n0.250000 0.107024 0.416304 Er\n0.749999 0.392976 0.916304 Er\n0.250000 0.470500 0.382373 S\n0.250000 0.534744 0.882031 S\n0.250000 0.034744 0.617969 S\n0.749999 0.029500 0.882372 S\n0.749999 0.529500 0.617627 S\n0.250000 0.970499 0.117627 S\n0.749999 0.242427 0.474789 S\n0.250000 0.717012 0.262962 S\n0.250000 0.757573 0.525211 S\n0.250000 0.257573 0.974789 S\n0.749999 0.282988 0.737038 S\n0.749999 0.782988 0.762962 S\n0.749999 0.965256 0.382031 S\n0.250000 0.217012 0.237038 S\n0.749999 0.742427 0.025211 S\n0.749999 0.465256 0.117969 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Er",
"S"
],
"chemical_system": "Ca-Er-S",
"density": 5.166548088108095,
"density_atomic": 0.043311755032163564,
"volume": 646.475765740895,
"volume_molar": 13.904171640073054,
"formula_full": "Ca4 Er8 S16",
"formula_reduced": "Ca(ErS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.2813514885714286,
"spacegroup": 62
}
]
}