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{
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{
"id": "mp-1191192",
"created_at": "2022-09-04T14:45:42.770976Z",
"structure_string": "Sm8 Ge14\n1.0\n2.984968 -6.959184 0.000000\n2.984968 6.959184 0.000000\n0.000000 0.000000 11.953028\nSm Ge\n8 14\ndirect\n0.491882 0.982559 0.380185 Sm\n0.982559 0.491882 0.619815 Sm\n0.508118 0.017441 0.880185 Sm\n0.017441 0.508118 0.119815 Sm\n0.995674 0.004326 0.250000 Sm\n0.004326 0.995674 0.750000 Sm\n0.486640 0.486640 0.500000 Sm\n0.513360 0.513360 0.000000 Sm\n0.929043 0.106734 0.989149 Ge\n0.106734 0.929043 0.010851 Ge\n0.070957 0.893266 0.489149 Ge\n0.893266 0.070957 0.510851 Ge\n0.574179 0.918994 0.128289 Ge\n0.918994 0.574179 0.871711 Ge\n0.425821 0.081006 0.628289 Ge\n0.081006 0.425821 0.371711 Ge\n0.474490 0.180131 0.163060 Ge\n0.180131 0.474490 0.836940 Ge\n0.525510 0.819869 0.663060 Ge\n0.819869 0.525510 0.336940 Ge\n0.439141 0.560859 0.250000 Ge\n0.560859 0.439141 0.750000 Ge\n",
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"density": 7.422750087054011,
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"spacegroup": 20
},
{
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"structure_string": "Ce4 Ge7\n1.0\n0.000000 -4.090949 0.000000\n-4.203675 0.000000 0.000000\n0.000000 0.000000 -15.035834\nCe Ge\n4 7\ndirect\n0.250000 0.000000 0.376725 Ce\n0.750000 0.500000 0.877452 Ce\n0.250000 0.500000 0.125665 Ce\n0.750000 0.000000 0.622922 Ce\n0.750000 0.500000 0.433055 Ge\n0.250000 0.000000 0.961585 Ge\n0.750000 0.000000 0.057567 Ge\n0.250000 0.500000 0.536642 Ge\n0.250000 0.000000 0.793299 Ge\n0.750000 0.000000 0.223705 Ge\n0.250000 0.500000 0.705383 Ge\n",
"nsites": 11,
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"elements": [
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],
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"density": 6.864727965645317,
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"volume": 258.5715385796514,
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"formula_full": "Ce4 Ge7",
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"formula_anonymous": "A4B7",
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"updated_at": "2021-11-28T01:36:28.337000Z",
"spacegroup": 25
},
{
"id": "mp-1074833",
"created_at": "2022-09-04T14:43:51.912118Z",
"structure_string": "Mg14 Si8\n1.0\n5.271583 0.000000 0.000000\n-0.189904 6.139177 0.000000\n-2.492454 -0.394568 13.626417\nMg Si\n14 8\ndirect\n0.939129 0.947405 0.834102 Mg\n0.139373 0.400526 0.754939 Mg\n0.608394 0.177100 0.624393 Mg\n0.589722 0.670450 0.654791 Mg\n0.025985 0.435089 0.989939 Mg\n0.832333 0.185510 0.443048 Mg\n0.271731 0.667742 0.233869 Mg\n0.787929 0.681385 0.392137 Mg\n0.499390 0.680551 0.918523 Mg\n0.493325 0.164914 0.967296 Mg\n0.029587 0.942632 0.057305 Mg\n0.401651 0.181021 0.236157 Mg\n0.310516 0.924172 0.445077 Mg\n0.329018 0.427758 0.434258 Mg\n0.564137 0.858420 0.113789 Si\n0.403299 0.990071 0.776054 Si\n0.661278 0.353354 0.806228 Si\n0.922228 0.361502 0.264841 Si\n0.650445 0.471995 0.113642 Si\n0.074837 0.952892 0.615647 Si\n0.065780 0.563037 0.572585 Si\n0.899940 0.969923 0.255090 Si\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.12730277461992,
"density_atomic": 0.049887277291813435,
"volume": 440.99420121310624,
"volume_molar": 12.071496154768584,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -64.26888637,
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"updated_at": "2021-11-28T01:36:19.819000Z",
"spacegroup": 1
},
{
"id": "mp-1074843",
"created_at": "2022-09-04T14:43:53.460770Z",
"structure_string": "Mg14 Si8\n1.0\n5.353634 0.000000 0.000000\n0.350379 6.134210 0.000000\n2.273310 1.145556 13.323044\nMg Si\n14 8\ndirect\n0.008873 0.095457 0.183706 Mg\n0.211561 0.586567 0.246508 Mg\n0.722021 0.737702 0.375505 Mg\n0.578509 0.272167 0.357557 Mg\n0.046589 0.531564 0.997894 Mg\n0.748398 0.919284 0.564225 Mg\n0.234418 0.366382 0.765176 Mg\n0.725010 0.405685 0.599960 Mg\n0.541739 0.312586 0.081480 Mg\n0.481865 0.812811 0.034372 Mg\n0.999506 0.042382 0.950239 Mg\n0.358825 0.847432 0.766447 Mg\n0.246427 0.131562 0.574354 Mg\n0.253506 0.633377 0.537420 Mg\n0.522885 0.150882 0.889615 Si\n0.503930 0.972812 0.222316 Si\n0.736741 0.618252 0.186152 Si\n0.892301 0.684794 0.729783 Si\n0.612445 0.532475 0.884529 Si\n0.171966 0.943328 0.380144 Si\n0.037466 0.322825 0.419254 Si\n0.865091 0.072221 0.749653 Si\n",
"nsites": 22,
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"elements": [
"Mg",
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],
"chemical_system": "Mg-Si",
"density": 2.1441314452891564,
"density_atomic": 0.0502819256559979,
"volume": 437.53296463847187,
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"formula_full": "Mg14 Si8",
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"energy": -64.29608353,
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"updated_at": "2021-11-28T01:36:10.136000Z",
"spacegroup": 1
},
{
"id": "mp-1074792",
"created_at": "2022-09-04T14:43:09.643644Z",
"structure_string": "Mg14 Si8\n1.0\n4.648275 0.000000 0.000000\n-0.003629 6.086109 0.000000\n-0.419523 -0.492638 15.132134\nMg Si\n14 8\ndirect\n0.036512 0.041960 0.826752 Mg\n0.513114 0.697457 0.758614 Mg\n0.001686 0.911942 0.633259 Mg\n0.007107 0.406972 0.683768 Mg\n0.058880 0.283598 0.015229 Mg\n0.459608 0.848760 0.434237 Mg\n0.948198 0.283720 0.227247 Mg\n0.462588 0.353386 0.372912 Mg\n0.542705 0.345209 0.888403 Mg\n0.544965 0.826435 0.947902 Mg\n0.053501 0.785766 0.093706 Mg\n0.940329 0.775106 0.301717 Mg\n0.962365 0.115730 0.454964 Mg\n0.969436 0.577754 0.485140 Mg\n0.555425 0.097268 0.090847 Si\n0.528663 0.127632 0.724772 Si\n0.034705 0.604345 0.865750 Si\n0.428287 0.605012 0.229221 Si\n0.569642 0.495869 0.078799 Si\n0.466609 0.202256 0.561630 Si\n0.477261 0.600709 0.582769 Si\n0.442026 0.005686 0.246032 Si\n",
"nsites": 22,
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"elements": [
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"density": 2.191444453089014,
"density_atomic": 0.0513914607761422,
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"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
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"updated_at": "2021-11-28T01:36:06.196000Z",
"spacegroup": 1
},
{
"id": "mp-1250310",
"created_at": "2022-09-04T14:43:08.481395Z",
"structure_string": "Mg8 Si14\n1.0\n14.780538 -0.040988 0.165925\n0.666683 4.355787 0.000090\n0.047471 -0.007619 5.802496\nMg Si\n8 14\ndirect\n0.088494 0.484498 0.204207 Mg\n0.477191 0.297622 0.452584 Mg\n0.601064 0.740100 0.211078 Mg\n0.350729 0.858686 0.693315 Mg\n0.131937 0.466045 0.706873 Mg\n0.847642 0.110666 0.214459 Mg\n0.567120 0.751077 0.720431 Mg\n0.387829 0.841198 0.186134 Mg\n0.024263 0.019396 0.492745 Si\n0.020810 0.011570 0.918507 Si\n0.931702 0.560098 0.498314 Si\n0.932246 0.568432 0.922069 Si\n0.472217 0.297363 0.950384 Si\n0.669740 0.207960 0.919163 Si\n0.758477 0.666955 0.922793 Si\n0.194805 0.931880 0.989536 Si\n0.282537 0.392955 0.408156 Si\n0.672404 0.203351 0.486113 Si\n0.758582 0.657562 0.490915 Si\n0.194263 0.941016 0.409399 Si\n0.289051 0.387157 0.988325 Si\n0.843247 0.104380 0.718192 Si\n",
"nsites": 22,
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"elements": [
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"formula_full": "Mg8 Si14",
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"spacegroup": 1
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{
"id": "mp-1219555",
"created_at": "2022-09-04T14:42:43.283602Z",
"structure_string": "Re4 Si7\n1.0\n2.227927 2.229609 0.000000\n-2.227927 2.229609 0.000000\n0.000000 0.022340 15.710261\nRe Si\n4 7\ndirect\n0.493020 0.493020 0.245707 Re\n0.500004 0.500004 0.735741 Re\n0.998050 0.998050 0.999024 Re\n0.992679 0.992679 0.490666 Re\n0.996801 0.996801 0.153585 Si\n0.996888 0.996888 0.664377 Si\n0.498127 0.498127 0.062965 Si\n0.495088 0.495088 0.578897 Si\n0.991509 0.991509 0.324355 Si\n0.964669 0.964669 0.841368 Si\n0.491706 0.491706 0.409215 Si\n",
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"formula_full": "Re4 Si7",
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{
"id": "mp-1380415",
"created_at": "2022-09-04T14:42:50.257405Z",
"structure_string": "Mg20 Zn35\n1.0\n2.643390 12.883139 0.000000\n-2.643390 12.883139 0.000000\n0.000000 3.078217 13.801519\nMg Zn\n20 35\ndirect\n0.124406 0.124406 0.897541 Mg\n0.962722 0.962722 0.712750 Mg\n0.693404 0.693404 0.350294 Mg\n0.556500 0.556500 0.950970 Mg\n0.514718 0.514718 0.600688 Mg\n0.212690 0.212690 0.024251 Mg\n0.639805 0.639805 0.572406 Mg\n0.440561 0.440561 0.043600 Mg\n0.175777 0.175777 0.674802 Mg\n0.481033 0.481033 0.396000 Mg\n0.302676 0.302676 0.647245 Mg\n0.819392 0.819392 0.323714 Mg\n0.991317 0.991317 0.902742 Mg\n0.160106 0.160106 0.251420 Mg\n0.839894 0.839894 0.748580 Mg\n0.356066 0.356066 0.424044 Mg\n0.875594 0.875594 0.102459 Mg\n0.787310 0.787310 0.975749 Mg\n0.033274 0.033274 0.283608 Mg\n0.005024 0.005024 0.093089 Mg\n0.075822 0.075822 0.591705 Zn\n0.479684 0.479684 0.819828 Zn\n0.739570 0.739570 0.660740 Zn\n0.684584 0.174432 0.243961 Zn\n0.167196 0.654867 0.570679 Zn\n0.825568 0.315417 0.756039 Zn\n0.000000 0.500000 0.500000 Zn\n0.920186 0.920186 0.404869 Zn\n0.309663 0.309663 0.858603 Zn\n0.341408 0.830045 0.425501 Zn\n0.986763 0.474016 0.824505 Zn\n0.667748 0.667748 0.962978 Zn\n0.166651 0.166651 0.465664 Zn\n0.596194 0.596194 0.266806 Zn\n0.516616 0.516616 0.176016 Zn\n0.686762 0.686762 0.138175 Zn\n0.342039 0.867496 0.100649 Zn\n0.654867 0.167196 0.570679 Zn\n0.174432 0.684584 0.243961 Zn\n0.833349 0.833349 0.534336 Zn\n0.653382 0.128144 0.896896 Zn\n0.832804 0.345133 0.429321 Zn\n0.500000 0.000000 0.500000 Zn\n0.648038 0.648038 0.785369 Zn\n0.474016 0.986763 0.824505 Zn\n0.867496 0.342039 0.100649 Zn\n0.351962 0.351962 0.214631 Zn\n0.128144 0.653382 0.896896 Zn\n0.400032 0.400032 0.730229 Zn\n0.517085 0.014187 0.174092 Zn\n0.316118 0.818601 0.751870 Zn\n0.998430 0.998430 0.497282 Zn\n0.013237 0.525984 0.175495 Zn\n0.328355 0.328355 0.034989 Zn\n0.256753 0.256753 0.336741 Zn\n",
"nsites": 55,
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"elements": [
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"Zn"
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"volume": 940.0258976919101,
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"formula_full": "Mg20 Zn35",
"formula_reduced": "Mg4Zn7",
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{
"id": "mp-1178988",
"created_at": "2022-09-04T14:42:20.994944Z",
"structure_string": "V8 O14\n1.0\n6.716606 0.098906 0.108338\n0.264120 6.243656 2.510254\n0.157895 -0.052631 6.432812\nV O\n8 14\ndirect\n0.638613 0.062289 0.288722 V\n0.361387 0.937710 0.711277 V\n0.599972 0.390781 0.714441 V\n0.400028 0.609219 0.285559 V\n0.102952 0.184195 0.303095 V\n0.897049 0.815805 0.696906 V\n0.137201 0.357134 0.703133 V\n0.862799 0.642866 0.296868 V\n0.647901 0.417158 0.394391 O\n0.352100 0.582842 0.605610 O\n0.134871 0.447869 0.356485 O\n0.865130 0.552131 0.643516 O\n0.613473 0.818019 0.232636 O\n0.386527 0.181981 0.767365 O\n0.922907 0.724066 0.983630 O\n0.077092 0.275934 0.016371 O\n0.648082 0.956479 0.622499 O\n0.351917 0.043521 0.377502 O\n0.363975 0.723787 0.966136 O\n0.066010 0.068754 0.650122 O\n0.933990 0.931245 0.349879 O\n0.636024 0.276212 0.033865 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "V8 O14",
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{
"id": "mp-1221744",
"created_at": "2022-09-04T14:46:38.848349Z",
"structure_string": "Mn7 Sb4\n1.0\n2.221235 -3.847292 0.000000\n2.221235 3.847292 0.000000\n0.000000 0.000000 10.906038\nMn Sb\n7 4\ndirect\n0.666667 0.333333 0.874232 Mn\n0.666667 0.333333 0.374525 Mn\n0.666667 0.333333 0.125768 Mn\n0.666667 0.333333 0.625475 Mn\n0.333333 0.666667 0.500000 Mn\n0.000000 0.000000 0.743526 Mn\n0.000000 0.000000 0.256474 Mn\n0.333333 0.666667 0.758971 Sb\n0.333333 0.666667 0.241029 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n",
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"elements": [
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"density": 7.76466647889366,
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"formula_full": "Mn7 Sb4",
"formula_reduced": "Mn7Sb4",
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},
{
"id": "mp-1100446",
"created_at": "2022-09-04T14:46:28.159424Z",
"structure_string": "Mg8 Si14\n1.0\n4.294844 0.000000 0.000000\n-0.286004 6.785696 0.000000\n-0.481595 -0.711422 13.473644\nMg Si\n8 14\ndirect\n0.240665 0.114159 0.933553 Mg\n0.220276 0.352469 0.505053 Mg\n0.689079 0.193850 0.358040 Mg\n0.753996 0.561033 0.656880 Mg\n0.307264 0.569991 0.846075 Mg\n0.673454 0.531443 0.168323 Mg\n0.706658 0.663186 0.411727 Mg\n0.723211 0.045821 0.582164 Mg\n0.822505 0.425132 0.957310 Si\n0.701493 0.845732 0.993487 Si\n0.181973 0.690457 0.041813 Si\n0.741621 0.169529 0.077156 Si\n0.245866 0.739148 0.559106 Si\n0.191049 0.963334 0.429816 Si\n0.243097 0.174360 0.178094 Si\n0.736474 0.888902 0.810769 Si\n0.240717 0.262890 0.699426 Si\n0.203456 0.792901 0.264507 Si\n0.189632 0.439220 0.304463 Si\n0.748768 0.249620 0.796275 Si\n0.230769 0.906181 0.720287 Si\n0.700756 0.924243 0.209202 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.4850284725247493,
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},
{
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"structure_string": "Mg8 Si14\n1.0\n3.932494 0.000000 0.000000\n0.010701 7.010046 0.000000\n0.048325 2.784824 14.583701\nMg Si\n8 14\ndirect\n0.268787 0.300647 0.927125 Mg\n0.275997 0.843643 0.509214 Mg\n0.775024 0.752742 0.335259 Mg\n0.776183 0.957266 0.657796 Mg\n0.274582 0.883521 0.844264 Mg\n0.755007 0.227946 0.093826 Mg\n0.777703 0.195303 0.427951 Mg\n0.775200 0.504057 0.578898 Mg\n0.773879 0.662388 0.956550 Si\n0.771009 0.010353 0.957557 Si\n0.270649 0.546880 0.052262 Si\n0.747844 0.811114 0.134593 Si\n0.276427 0.201758 0.556323 Si\n0.275750 0.505924 0.443809 Si\n0.251485 0.970383 0.184934 Si\n0.773349 0.205380 0.798724 Si\n0.276388 0.645248 0.700357 Si\n0.787362 0.478242 0.204709 Si\n0.274617 0.043589 0.333260 Si\n0.775806 0.571976 0.804458 Si\n0.275129 0.283709 0.702808 Si\n0.284564 0.397960 0.298912 Si\n",
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"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
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"updated_at": "2021-11-28T01:34:41.960000Z",
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]
}