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{
"id": "mp-866711",
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"structure_string": "Fe4 S4 Cl28\n1.0\n12.599445 0.000000 0.000000\n0.000000 7.125799 0.000000\n0.000000 3.686349 11.599909\nFe S Cl\n4 4 28\ndirect\n0.475597 0.864500 0.159904 Fe\n0.975597 0.135500 0.340096 Fe\n0.524403 0.135500 0.840096 Fe\n0.024403 0.864500 0.659904 Fe\n0.753791 0.541974 0.044833 S\n0.253791 0.458026 0.455167 S\n0.246209 0.458026 0.955167 S\n0.746209 0.541974 0.544833 S\n0.570623 0.591778 0.191314 Cl\n0.070623 0.408222 0.308686 Cl\n0.429377 0.408222 0.808686 Cl\n0.929377 0.591778 0.691314 Cl\n0.672614 0.706273 0.903360 Cl\n0.172614 0.293727 0.596640 Cl\n0.327386 0.293727 0.096640 Cl\n0.827386 0.706273 0.403360 Cl\n0.862662 0.415821 0.969633 Cl\n0.362662 0.584179 0.530367 Cl\n0.137338 0.584179 0.030367 Cl\n0.637338 0.415821 0.469633 Cl\n0.840374 0.746276 0.088769 Cl\n0.340374 0.253724 0.411231 Cl\n0.159626 0.253724 0.911231 Cl\n0.659626 0.746276 0.588769 Cl\n0.598933 0.104568 0.028313 Cl\n0.098933 0.895432 0.471687 Cl\n0.401067 0.895432 0.971687 Cl\n0.901067 0.104568 0.528313 Cl\n0.311394 0.752887 0.234600 Cl\n0.811394 0.247113 0.265400 Cl\n0.688606 0.247113 0.765400 Cl\n0.188606 0.752887 0.734600 Cl\n0.511317 0.014082 0.293902 Cl\n0.011317 0.985918 0.206098 Cl\n0.488683 0.985918 0.706098 Cl\n0.988683 0.014082 0.793902 Cl\n",
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{
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"structure_string": "Y6 Er2 Ti8 Si4 O36\n1.0\n11.236689 0.000000 0.000000\n0.000000 4.905543 0.000000\n0.000000 1.236340 12.341377\nY Er Ti Si O\n6 2 8 4 36\ndirect\n0.358936 0.696991 0.930905 Y\n0.858936 0.303009 0.069095 Y\n0.637740 0.736045 0.421927 Y\n0.137740 0.263955 0.578073 Y\n0.362232 0.763978 0.577942 Y\n0.862232 0.236022 0.422058 Y\n0.640712 0.804377 0.069057 Er\n0.140712 0.195623 0.930943 Er\n0.836745 0.949113 0.850088 Ti\n0.336745 0.050887 0.149912 Ti\n0.163427 0.551041 0.149874 Ti\n0.663427 0.448959 0.850126 Ti\n0.835997 0.584729 0.639495 Ti\n0.335997 0.415271 0.360505 Ti\n0.164003 0.915362 0.360534 Ti\n0.664003 0.084638 0.639466 Ti\n0.594243 0.321782 0.247402 Si\n0.094243 0.678218 0.752598 Si\n0.405603 0.178590 0.752412 Si\n0.905603 0.821410 0.247588 Si\n0.840065 0.754952 0.134326 O\n0.340065 0.245048 0.865674 O\n0.158880 0.747053 0.865821 O\n0.658880 0.252947 0.134179 O\n0.788478 0.916750 0.553065 O\n0.288478 0.083250 0.446935 O\n0.211499 0.583224 0.446927 O\n0.711499 0.416776 0.553073 O\n0.949575 0.078733 0.933497 O\n0.449575 0.921267 0.066503 O\n0.052242 0.420535 0.065414 O\n0.552242 0.579465 0.934586 O\n0.598758 0.657444 0.245302 O\n0.098758 0.342556 0.754698 O\n0.401613 0.843231 0.753547 O\n0.901613 0.156769 0.246453 O\n0.949936 0.770900 0.745695 O\n0.449936 0.229100 0.254305 O\n0.049930 0.728919 0.254185 O\n0.549930 0.271081 0.745815 O\n0.788877 0.617045 0.935447 O\n0.288877 0.382955 0.064553 O\n0.210546 0.884937 0.064023 O\n0.710546 0.115063 0.935977 O\n0.952235 0.446860 0.562145 O\n0.452235 0.553140 0.437855 O\n0.047815 0.053114 0.437901 O\n0.547815 0.946886 0.562099 O\n0.836103 0.686920 0.356361 O\n0.336103 0.313080 0.643639 O\n0.163823 0.812734 0.643726 O\n0.663823 0.187266 0.356274 O\n0.707528 0.767477 0.744516 O\n0.207528 0.232523 0.255484 O\n0.292459 0.732596 0.255381 O\n0.792459 0.267404 0.744619 O\n",
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],
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"formula_full": "Y6 Er2 Ti8 Si4 O36",
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"spacegroup": 4
},
{
"id": "mp-1236671",
"created_at": "2022-09-04T14:45:27.296137Z",
"structure_string": "Li1 Sm2 Cr2 O8\n1.0\n5.867852 -0.048795 -1.662694\n-3.361435 4.944898 -1.669423\n0.029661 0.048795 6.098800\nLi Sm Cr O\n1 2 2 8\ndirect\n0.753072 0.000000 0.253072 Li\n0.355964 0.607409 0.724622 Sm\n0.617213 0.392592 0.248555 Sm\n0.873095 0.128394 0.762440 Cr\n0.134046 0.871607 0.244701 Cr\n0.274403 0.219656 0.408309 O\n0.857442 0.293781 0.563981 O\n0.232320 0.300525 0.922857 O\n0.334676 0.869832 0.085583 O\n0.122332 0.699476 0.431795 O\n0.688653 0.780345 0.554747 O\n0.770200 0.706219 0.063661 O\n0.715753 0.130169 0.964846 O\n",
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"elements": [
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"density_atomic": 0.07346333928997949,
"volume": 176.95901283067894,
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"formula_full": "Li1 Sm2 Cr2 O8",
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{
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"structure_string": "Zr6 N6 O3\n1.0\n1.659551 6.917604 0.000000\n-1.659551 6.917604 0.000000\n0.000000 1.510275 8.160601\nZr N O\n6 6 3\ndirect\n0.969812 0.969812 0.807406 Zr\n0.370944 0.370944 0.473994 Zr\n0.303977 0.303977 0.131619 Zr\n0.696023 0.696023 0.868381 Zr\n0.629056 0.629056 0.526006 Zr\n0.030188 0.030188 0.192594 Zr\n0.465744 0.465744 0.656600 N\n0.827941 0.827941 0.966050 N\n0.873448 0.873448 0.287190 N\n0.126552 0.126552 0.712810 N\n0.172059 0.172059 0.033950 N\n0.534256 0.534256 0.343400 N\n0.790826 0.790826 0.619229 O\n0.209174 0.209174 0.380771 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"density": 6.020949006731456,
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"volume": 187.3693025965175,
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"formula_full": "Zr6 N6 O3",
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{
"id": "mp-1183585",
"created_at": "2022-09-04T14:45:27.107207Z",
"structure_string": "Ca1 Ho1 Zn2\n1.0\n0.000000 3.594748 3.594748\n3.594748 0.000000 3.594748\n3.594748 3.594748 0.000000\nCa Ho Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ho\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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"elements": [
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],
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"density": 6.002449017254678,
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"volume": 92.90419999394928,
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"formula_full": "Ca1 Ho1 Zn2",
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{
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"created_at": "2022-09-04T14:45:27.115150Z",
"structure_string": "Sr2 Co2 Bi2 Ru2 O12\n1.0\n5.651584 0.000000 0.000000\n0.000000 5.694954 0.000000\n0.000000 5.623930 7.878494\nSr Co Bi Ru O\n2 2 2 2 12\ndirect\n0.273974 0.750625 0.250404 Sr\n0.726026 0.750625 0.750404 Sr\n0.252676 0.496742 0.000490 Co\n0.747324 0.496742 0.500490 Co\n0.788866 0.216192 0.249057 Bi\n0.211134 0.216192 0.749057 Bi\n0.252546 0.000982 0.499589 Ru\n0.747454 0.000982 0.999589 Ru\n0.769239 0.315150 0.756928 O\n0.005781 0.183009 0.051302 O\n0.015418 0.797510 0.450801 O\n0.537861 0.227621 0.049256 O\n0.528868 0.841012 0.450923 O\n0.261655 0.671156 0.741251 O\n0.230761 0.315150 0.256928 O\n0.994219 0.183009 0.551302 O\n0.984582 0.797510 0.950801 O\n0.471132 0.841012 0.950923 O\n0.462139 0.227621 0.549256 O\n0.738345 0.671156 0.241251 O\n",
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"elements": [
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"density": 7.237462953951464,
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"formula_full": "Sr2 Co2 Bi2 Ru2 O12",
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{
"id": "mp-1022809",
"created_at": "2022-09-04T14:45:27.122343Z",
"structure_string": "Ba16 Nb4 Fe4 O32\n1.0\n6.134061 0.000000 0.000000\n0.000000 7.655029 0.000000\n0.000000 2.949073 21.026235\nBa Nb Fe O\n16 4 4 32\ndirect\n0.760629 0.031412 0.098256 Ba\n0.260629 0.968588 0.401744 Ba\n0.239371 0.968588 0.901744 Ba\n0.739371 0.031412 0.598256 Ba\n0.757777 0.511679 0.138542 Ba\n0.257777 0.488321 0.361458 Ba\n0.242223 0.488321 0.861458 Ba\n0.742223 0.511679 0.638542 Ba\n0.274579 0.296725 0.047447 Ba\n0.774579 0.703275 0.452553 Ba\n0.725421 0.703275 0.952553 Ba\n0.225421 0.296725 0.547447 Ba\n0.280852 0.846029 0.211507 Ba\n0.780852 0.153971 0.288493 Ba\n0.719148 0.153971 0.788493 Ba\n0.219148 0.846029 0.711507 Ba\n0.265181 0.342061 0.211783 Nb\n0.765181 0.657939 0.288217 Nb\n0.734819 0.657939 0.788217 Nb\n0.234819 0.342061 0.711783 Nb\n0.221746 0.734482 0.059010 Fe\n0.721746 0.265518 0.440990 Fe\n0.778254 0.265518 0.940990 Fe\n0.278254 0.734482 0.559010 Fe\n0.496563 0.498529 0.251769 O\n0.996563 0.501471 0.248231 O\n0.503437 0.501471 0.748231 O\n0.003437 0.498529 0.751769 O\n0.495375 0.212297 0.178126 O\n0.995375 0.787703 0.321874 O\n0.504625 0.787703 0.821874 O\n0.004625 0.212297 0.678126 O\n0.235880 0.189725 0.292338 O\n0.735880 0.810275 0.207662 O\n0.764120 0.810275 0.707662 O\n0.264120 0.189725 0.792338 O\n0.032555 0.225180 0.168727 O\n0.532555 0.774820 0.331273 O\n0.967445 0.774820 0.831273 O\n0.467445 0.225180 0.668727 O\n0.274572 0.548939 0.131384 O\n0.774572 0.451061 0.368616 O\n0.725428 0.451061 0.868616 O\n0.225428 0.548939 0.631384 O\n0.345513 0.941640 0.081995 O\n0.845513 0.058360 0.418005 O\n0.654487 0.058360 0.918005 O\n0.154487 0.941640 0.581995 O\n0.303319 0.657611 0.980281 O\n0.803319 0.342389 0.519719 O\n0.696681 0.342389 0.019719 O\n0.196681 0.657611 0.480281 O\n0.915076 0.760617 0.055222 O\n0.415076 0.239383 0.444778 O\n0.084924 0.239383 0.944778 O\n0.584924 0.760617 0.555222 O\n",
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"formula_full": "Ba16 Nb4 Fe4 O32",
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"energy": -425.97302961,
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{
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"structure_string": "Mg8 Si4\n1.0\n7.893619 0.000000 0.000000\n0.000000 4.671683 0.000000\n0.000000 0.072675 6.131747\nMg Si\n8 4\ndirect\n0.414379 0.241541 0.756189 Mg\n0.747570 0.260567 0.498659 Mg\n0.585621 0.758459 0.243811 Mg\n0.247570 0.739433 0.001341 Mg\n0.252430 0.739433 0.501341 Mg\n0.914379 0.758459 0.743811 Mg\n0.752430 0.260567 0.998659 Mg\n0.085621 0.241541 0.256189 Mg\n0.078479 0.255447 0.753934 Si\n0.421521 0.255447 0.253934 Si\n0.921521 0.744553 0.246066 Si\n0.578479 0.744553 0.746066 Si\n",
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{
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"structure_string": "Cr8 Fe3 Ni1 S16\n1.0\n11.593206 -3.506330 0.000000\n11.593206 3.506330 0.000000\n10.532728 0.000000 5.979835\nCr Fe Ni S\n8 3 1 16\ndirect\n0.748401 0.748401 0.748401 Cr\n0.250401 0.250401 0.250401 Cr\n0.998891 0.502645 0.502645 Cr\n0.496789 0.000037 0.000037 Cr\n0.502645 0.998891 0.502645 Cr\n0.000037 0.496789 0.000037 Cr\n0.502645 0.502645 0.998891 Cr\n0.000037 0.000037 0.496789 Cr\n0.562596 0.562596 0.562596 Fe\n0.437656 0.437656 0.437656 Fe\n0.937656 0.937656 0.937656 Fe\n0.062284 0.062284 0.062284 Ni\n0.127763 0.127763 0.127763 S\n0.629392 0.629392 0.629392 S\n0.388344 0.867047 0.867047 S\n0.895012 0.362636 0.362636 S\n0.867047 0.388344 0.867047 S\n0.362636 0.895012 0.362636 S\n0.867047 0.867047 0.388344 S\n0.362636 0.362636 0.895012 S\n0.371414 0.371414 0.371414 S\n0.870292 0.870292 0.870292 S\n0.103249 0.637241 0.637241 S\n0.605238 0.137705 0.137705 S\n0.637241 0.103249 0.637241 S\n0.137705 0.605239 0.137705 S\n0.637241 0.637241 0.103249 S\n0.137705 0.137705 0.605238 S\n",
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