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{
"id": "mp-1206934",
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"structure_string": "Dy2 Ag1 Sb3\n1.0\n9.554841 0.000000 0.000000\n0.000000 9.554841 0.000000\n0.000000 0.000000 39.506722\nDy Ag Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242787 Dy\n0.500000 0.500000 0.757213 Dy\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.690646 Sb\n0.500000 0.500000 0.309354 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"formula_full": "Dy2 Ag1 Sb3",
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},
{
"id": "mp-1195122",
"created_at": "2022-09-04T14:41:26.582409Z",
"structure_string": "V12 Sb8 Cl96\n1.0\n15.267078 0.000000 0.000000\n0.000000 15.267078 0.000000\n0.000000 0.000000 15.506856\nV Sb Cl\n12 8 96\ndirect\n0.500000 0.500000 0.750000 V\n0.500000 0.500000 0.250000 V\n0.000000 0.000000 0.750000 V\n0.000000 0.000000 0.250000 V\n0.629622 0.129622 0.250000 V\n0.129622 0.370378 0.750000 V\n0.870378 0.629622 0.250000 V\n0.629622 0.129622 0.750000 V\n0.129622 0.370378 0.250000 V\n0.870378 0.629622 0.750000 V\n0.370378 0.870378 0.750000 V\n0.370378 0.870378 0.250000 V\n0.376385 0.240548 0.000000 Sb\n0.240548 0.623615 0.500000 Sb\n0.123615 0.740548 0.000000 Sb\n0.740548 0.876385 0.500000 Sb\n0.623615 0.759452 0.000000 Sb\n0.759452 0.376385 0.500000 Sb\n0.876385 0.259452 0.000000 Sb\n0.259452 0.123615 0.500000 Sb\n0.629446 0.017962 0.170930 Cl\n0.017962 0.370554 0.670930 Cl\n0.870554 0.517962 0.170930 Cl\n0.517962 0.129446 0.670930 Cl\n0.629446 0.017962 0.829070 Cl\n0.017962 0.370554 0.329070 Cl\n0.870554 0.517962 0.829070 Cl\n0.517962 0.129446 0.329070 Cl\n0.370554 0.982038 0.829070 Cl\n0.982038 0.629446 0.329070 Cl\n0.129446 0.482038 0.829070 Cl\n0.482038 0.870554 0.329070 Cl\n0.370554 0.982038 0.170930 Cl\n0.982038 0.629446 0.670930 Cl\n0.129446 0.482038 0.170930 Cl\n0.482038 0.870554 0.670930 Cl\n0.629486 0.242397 0.172914 Cl\n0.242397 0.370514 0.672914 Cl\n0.870514 0.742397 0.172914 Cl\n0.742397 0.129486 0.672914 Cl\n0.629486 0.242397 0.827086 Cl\n0.242397 0.370514 0.327086 Cl\n0.870514 0.742397 0.827086 Cl\n0.742397 0.129486 0.327086 Cl\n0.370514 0.757603 0.827086 Cl\n0.757603 0.629486 0.327086 Cl\n0.129486 0.257603 0.827086 Cl\n0.257603 0.870514 0.327086 Cl\n0.370514 0.757603 0.172914 Cl\n0.757603 0.629486 0.672914 Cl\n0.129486 0.257603 0.172914 Cl\n0.257603 0.870514 0.672914 Cl\n0.387903 0.508011 0.828801 Cl\n0.508011 0.612097 0.328801 Cl\n0.112097 0.008011 0.828801 Cl\n0.008011 0.887903 0.328801 Cl\n0.387903 0.508011 0.171199 Cl\n0.508011 0.612097 0.671199 Cl\n0.112097 0.008011 0.171199 Cl\n0.008011 0.887903 0.671199 Cl\n0.612097 0.491989 0.171199 Cl\n0.491989 0.387903 0.671199 Cl\n0.887903 0.991989 0.171199 Cl\n0.991989 0.112097 0.671199 Cl\n0.612097 0.491989 0.828801 Cl\n0.491989 0.387903 0.328801 Cl\n0.887903 0.991989 0.828801 Cl\n0.991989 0.112097 0.328801 Cl\n0.259910 0.132823 0.000000 Cl\n0.132823 0.740090 0.500000 Cl\n0.240090 0.632823 0.000000 Cl\n0.632823 0.759910 0.500000 Cl\n0.740090 0.867177 0.000000 Cl\n0.867177 0.259910 0.500000 Cl\n0.759910 0.367177 0.000000 Cl\n0.367177 0.240090 0.500000 Cl\n0.492905 0.347987 0.000000 Cl\n0.347987 0.507095 0.500000 Cl\n0.007095 0.847987 0.000000 Cl\n0.847987 0.992905 0.500000 Cl\n0.507095 0.652013 0.000000 Cl\n0.652013 0.492905 0.500000 Cl\n0.992905 0.152013 0.000000 Cl\n0.152013 0.007095 0.500000 Cl\n0.270516 0.357667 0.000000 Cl\n0.357667 0.729484 0.500000 Cl\n0.229484 0.857667 0.000000 Cl\n0.857667 0.770516 0.500000 Cl\n0.729484 0.642333 0.000000 Cl\n0.642333 0.270516 0.500000 Cl\n0.770516 0.142333 0.000000 Cl\n0.142333 0.229484 0.500000 Cl\n0.483066 0.124121 0.000000 Cl\n0.124121 0.516934 0.500000 Cl\n0.016934 0.624121 0.000000 Cl\n0.624121 0.983066 0.500000 Cl\n0.516934 0.875879 0.000000 Cl\n0.875879 0.483066 0.500000 Cl\n0.983066 0.375879 0.000000 Cl\n0.375879 0.016934 0.500000 Cl\n0.376265 0.239856 0.155773 Cl\n0.239856 0.623735 0.655773 Cl\n0.123735 0.739856 0.155773 Cl\n0.739856 0.876265 0.655773 Cl\n0.376265 0.239856 0.844227 Cl\n0.239856 0.623735 0.344227 Cl\n0.123735 0.739856 0.844227 Cl\n0.739856 0.876265 0.344227 Cl\n0.623735 0.760144 0.844227 Cl\n0.760144 0.376265 0.344227 Cl\n0.876265 0.260144 0.844227 Cl\n0.260144 0.123735 0.344227 Cl\n0.623735 0.760144 0.155773 Cl\n0.760144 0.376265 0.655773 Cl\n0.876265 0.260144 0.155773 Cl\n0.260144 0.123735 0.655773 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Sb-V",
"density": 2.2920038019145643,
"density_atomic": 0.03209389197050261,
"volume": 3614.394916846334,
"volume_molar": 18.76413357885959,
"formula_full": "V12 Sb8 Cl96",
"formula_reduced": "V3(SbCl12)2",
"formula_anonymous": "A2B3C24",
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"updated_at": "2021-11-28T01:35:13.223000Z",
"spacegroup": 135
},
{
"id": "mp-1197741",
"created_at": "2022-09-04T14:40:26.415111Z",
"structure_string": "Mo8 P16 H144 C48 Cl16\n1.0\n13.065639 0.000000 0.000000\n0.000000 13.065639 -0.000000\n0.000000 -0.000000 21.180614\nMo P H C Cl\n8 16 144 48 16\ndirect\n0.247212 0.321894 0.236204 Mo\n0.752788 0.678106 0.736204 Mo\n0.821894 0.252788 0.486204 Mo\n0.178106 0.747212 0.986204 Mo\n0.678106 0.752788 0.263796 Mo\n0.321894 0.247212 0.763796 Mo\n0.252788 0.821894 0.513796 Mo\n0.747212 0.178106 0.013796 Mo\n0.123904 0.210804 0.174814 P\n0.876096 0.789196 0.674814 P\n0.710804 0.376096 0.424814 P\n0.289196 0.623904 0.924814 P\n0.789196 0.876096 0.325186 P\n0.210804 0.123904 0.825186 P\n0.376096 0.710804 0.575186 P\n0.623904 0.289196 0.075186 P\n0.219914 0.437503 0.330320 P\n0.780086 0.562496 0.830320 P\n0.937504 0.280086 0.580320 P\n0.062497 0.719914 0.080320 P\n0.562496 0.780086 0.169680 P\n0.437503 0.219914 0.669680 P\n0.280086 0.937504 0.419680 P\n0.719914 0.062497 0.919680 P\n0.207648 0.194782 0.072472 H\n0.792352 0.805218 0.572472 H\n0.694782 0.292352 0.322472 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Cl\n0.754215 0.540497 0.661431 Cl\n0.959503 0.254215 0.411431 Cl\n0.040497 0.745785 0.911431 Cl\n0.540497 0.754215 0.338569 Cl\n0.459503 0.245785 0.838569 Cl\n0.254215 0.959503 0.588569 Cl\n0.745785 0.040497 0.088569 Cl\n",
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"P",
"H",
"C",
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"formula_full": "Mo8 P16 H144 C48 Cl16",
"formula_reduced": "MoP2H18(C3Cl)2",
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"updated_at": "2021-11-28T01:34:47.185000Z",
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},
{
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{
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"structure_string": "Cs32 Si8 Te32\n1.0\n15.372116 0.000000 0.000000\n0.000000 15.372116 0.000000\n0.000000 0.000000 15.372116\nCs Si Te\n32 8 32\ndirect\n0.132745 0.912190 0.350515 Cs\n0.412190 0.632745 0.850515 Cs\n0.867255 0.912190 0.649485 Cs\n0.587810 0.632745 0.149485 Cs\n0.587810 0.367255 0.850515 Cs\n0.350515 0.867255 0.087810 Cs\n0.087810 0.350515 0.867255 Cs\n0.649924 0.649924 0.649924 Cs\n0.367255 0.850515 0.587810 Cs\n0.850076 0.850076 0.149924 Cs\n0.632745 0.149485 0.587810 Cs\n0.867255 0.087810 0.350515 Cs\n0.132745 0.087810 0.649485 Cs\n0.850515 0.587810 0.367255 Cs\n0.149924 0.850076 0.850076 Cs\n0.912190 0.649485 0.867255 Cs\n0.649485 0.132745 0.087810 Cs\n0.412190 0.367255 0.149485 Cs\n0.912190 0.350515 0.132745 Cs\n0.350515 0.132745 0.912190 Cs\n0.367255 0.149485 0.412190 Cs\n0.350076 0.649924 0.350076 Cs\n0.850515 0.412190 0.632745 Cs\n0.149924 0.149924 0.149924 Cs\n0.149485 0.587810 0.632745 Cs\n0.149485 0.412190 0.367255 Cs\n0.087810 0.649485 0.132745 Cs\n0.850076 0.149924 0.850076 Cs\n0.632745 0.850515 0.412190 Cs\n0.649485 0.867255 0.912190 Cs\n0.649924 0.350076 0.350076 Cs\n0.350076 0.350076 0.649924 Cs\n0.000000 0.750000 0.500000 Si\n0.500000 0.000000 0.250000 Si\n0.750000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.000000 0.000000 Si\n0.604709 0.907934 0.659378 Te\n0.840622 0.592066 0.104709 Te\n0.340622 0.395291 0.907934 Te\n0.659378 0.395291 0.092066 Te\n0.840622 0.407934 0.895291 Te\n0.104709 0.840622 0.592066 Te\n0.604709 0.092066 0.340622 Te\n0.592066 0.895291 0.159378 Te\n0.404354 0.404354 0.404354 Te\n0.159378 0.592066 0.895291 Te\n0.895291 0.840622 0.407934 Te\n0.092066 0.340622 0.604709 Te\n0.159378 0.407934 0.104709 Te\n0.395291 0.092066 0.659378 Te\n0.407934 0.895291 0.840622 Te\n0.592066 0.104709 0.840622 Te\n0.095646 0.095646 0.904354 Te\n0.595646 0.404354 0.595646 Te\n0.340622 0.604709 0.092066 Te\n0.404354 0.595646 0.595646 Te\n0.092066 0.659378 0.395291 Te\n0.907934 0.340622 0.395291 Te\n0.895291 0.159378 0.592066 Te\n0.595646 0.595646 0.404354 Te\n0.104709 0.159378 0.407934 Te\n0.904354 0.904354 0.904354 Te\n0.095646 0.904354 0.095646 Te\n0.407934 0.104709 0.159378 Te\n0.904354 0.095646 0.095646 Te\n0.659378 0.604709 0.907934 Te\n0.395291 0.907934 0.340622 Te\n0.907934 0.659378 0.604709 Te\n",
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{
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"created_at": "2022-09-04T14:46:25.853820Z",
"structure_string": "Sr56 Mn4 Sb44\n1.0\n-8.829961 8.829961 11.664632\n8.829961 -8.829961 11.664632\n8.829961 8.829961 -11.664632\nSr Mn Sb\n56 4 44\ndirect\n0.350840 0.687795 0.975232 Sr\n0.937795 0.100840 0.475232 Sr\n0.775448 0.496559 0.366632 Sr\n0.125000 0.519093 0.894093 Sr\n0.625000 0.230907 0.105907 Sr\n0.712563 0.375608 0.024768 Sr\n0.003441 0.724552 0.633368 Sr\n0.850840 0.875608 0.663045 Sr\n0.125608 0.600840 0.163045 Sr\n0.497272 0.144290 0.396244 Sr\n0.894290 0.998047 0.147019 Sr\n0.355710 0.002728 0.603756 Sr\n0.974552 0.753441 0.133368 Sr\n0.037437 0.874392 0.475232 Sr\n0.537437 0.062205 0.163045 Sr\n0.474552 0.341183 0.221111 Sr\n0.398972 0.751953 0.396244 Sr\n0.394290 0.247272 0.896244 Sr\n0.899160 0.374392 0.836955 Sr\n0.351028 0.498047 0.103756 Sr\n0.480907 0.375000 0.605907 Sr\n0.437795 0.962563 0.836955 Sr\n0.629927 0.996559 0.721111 Sr\n0.752728 0.648972 0.147019 Sr\n0.312205 0.287437 0.663045 Sr\n0.124392 0.787437 0.975232 Sr\n0.246559 0.379927 0.221111 Sr\n0.501953 0.605710 0.852981 Sr\n0.812205 0.149160 0.024768 Sr\n0.769093 0.875000 0.394093 Sr\n0.658817 0.879927 0.133368 Sr\n0.158817 0.025448 0.778889 Sr\n0.997272 0.601028 0.352981 Sr\n0.591183 0.224552 0.721111 Sr\n0.851028 0.747272 0.852981 Sr\n0.620073 0.841183 0.866632 Sr\n0.625608 0.462563 0.524768 Sr\n0.269093 0.875000 0.894093 Sr\n0.275448 0.908817 0.278889 Sr\n0.746559 0.525448 0.866632 Sr\n0.898972 0.502728 0.647019 Sr\n0.125000 0.019093 0.394093 Sr\n0.248047 0.644290 0.647019 Sr\n0.748047 0.101028 0.603756 Sr\n0.980907 0.375000 0.105907 Sr\n0.001953 0.148972 0.896244 Sr\n0.212563 0.187795 0.336955 Sr\n0.625000 0.730907 0.605907 Sr\n0.855710 0.251953 0.352981 Sr\n0.120073 0.253441 0.778889 Sr\n0.503441 0.870073 0.278889 Sr\n0.129927 0.408817 0.633368 Sr\n0.624392 0.649160 0.336955 Sr\n0.252728 0.105710 0.103756 Sr\n0.091183 0.370073 0.366632 Sr\n0.399160 0.562205 0.524768 Sr\n0.500000 0.500000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.897063 0.541223 0.094267 Sb\n0.446737 0.808563 0.631862 Sb\n0.852937 0.708777 0.405733 Sb\n0.691437 0.053263 0.368138 Sb\n0.552796 0.147063 0.855839 Sb\n0.558563 0.426701 0.861826 Sb\n0.882678 0.882678 0.265355 Sb\n0.803043 0.208777 0.855839 Sb\n0.500000 0.000000 0.500000 Sb\n0.676701 0.308563 0.361826 Sb\n0.073299 0.941437 0.138174 Sb\n0.291223 0.696957 0.144161 Sb\n0.573299 0.435125 0.131862 Sb\n0.197204 0.102937 0.644161 Sb\n0.750000 0.750000 0.000000 Sb\n0.117322 0.382678 0.000000 Sb\n0.064875 0.926701 0.868138 Sb\n0.176701 0.814875 0.368138 Sb\n0.803263 0.935125 0.861826 Sb\n0.458777 0.553043 0.355839 Sb\n0.191437 0.823299 0.638174 Sb\n0.946957 0.041223 0.644161 Sb\n0.250000 0.250000 0.000000 Sb\n0.058563 0.196737 0.131862 Sb\n0.132678 0.632678 0.765355 Sb\n0.185125 0.553263 0.361826 Sb\n0.958777 0.602937 0.905733 Sb\n0.564875 0.696737 0.138174 Sb\n0.303043 0.447204 0.594267 Sb\n0.867322 0.367322 0.234645 Sb\n0.617322 0.617322 0.734645 Sb\n0.352937 0.947204 0.144161 Sb\n0.367322 0.132678 0.500000 Sb\n0.397063 0.302796 0.355839 Sb\n0.303263 0.441437 0.868138 Sb\n0.697204 0.053043 0.094267 Sb\n0.446957 0.802796 0.905733 Sb\n0.632678 0.867322 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.382678 0.117322 0.000000 Sb\n0.946737 0.314875 0.638174 Sb\n0.052796 0.196957 0.405733 Sb\n0.685125 0.323299 0.631862 Sb\n0.791223 0.647063 0.594267 Sb\n",
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{
"id": "mp-600083",
"created_at": "2022-09-04T14:44:40.720439Z",
"structure_string": "Si60 O120\n1.0\n7.627858 0.000000 0.000000\n0.000000 18.274276 0.000000\n0.000000 0.000000 26.114808\nSi O\n60 120\ndirect\n0.296739 0.416442 0.912448 Si\n0.796739 0.083558 0.087552 Si\n0.203261 0.916442 0.087552 Si\n0.703261 0.583558 0.912448 Si\n0.203261 0.083558 0.087552 Si\n0.703261 0.416442 0.912448 Si\n0.296739 0.583558 0.912448 Si\n0.796739 0.916442 0.087552 Si\n0.297237 0.225381 0.144310 Si\n0.797237 0.274619 0.855690 Si\n0.202763 0.725381 0.855690 Si\n0.702763 0.774619 0.144310 Si\n0.202763 0.274619 0.855690 Si\n0.702763 0.225381 0.144310 Si\n0.297237 0.774619 0.144310 Si\n0.797237 0.725381 0.855690 Si\n0.295605 0.308803 0.246379 Si\n0.795605 0.191197 0.753621 Si\n0.204395 0.808803 0.753621 Si\n0.704395 0.691197 0.246379 Si\n0.204395 0.191197 0.753621 Si\n0.704395 0.308803 0.246379 Si\n0.295605 0.691197 0.246379 Si\n0.795605 0.808803 0.753621 Si\n0.204889 0.304829 0.361475 Si\n0.704889 0.195171 0.638525 Si\n0.295111 0.804829 0.638525 Si\n0.795111 0.695171 0.361475 Si\n0.295111 0.195171 0.638525 Si\n0.795111 0.304829 0.361475 Si\n0.204889 0.695171 0.361475 Si\n0.704889 0.804829 0.638525 Si\n0.295732 0.196148 0.452511 Si\n0.795732 0.303852 0.547489 Si\n0.204268 0.696148 0.547489 Si\n0.704268 0.803852 0.452511 Si\n0.204268 0.303852 0.547489 Si\n0.704268 0.196148 0.452511 Si\n0.295732 0.803852 0.452511 Si\n0.795732 0.696148 0.547489 Si\n0.000000 0.415233 0.995803 Si\n0.500000 0.084767 0.004197 Si\n0.500000 0.915233 0.004197 Si\n0.000000 0.584767 0.995803 Si\n0.000000 0.328946 0.102062 Si\n0.500000 0.171054 0.897938 Si\n0.500000 0.828946 0.897938 Si\n0.000000 0.671054 0.102062 Si\n0.000000 0.412962 0.204164 Si\n0.500000 0.087038 0.795836 Si\n0.500000 0.912962 0.795836 Si\n0.000000 0.587038 0.204164 Si\n0.500000 0.414427 0.397063 Si\n0.000000 0.085573 0.602937 Si\n0.000000 0.914427 0.602937 Si\n0.500000 0.585573 0.397063 Si\n0.500000 0.414629 0.520731 Si\n0.000000 0.085371 0.479269 Si\n0.000000 0.914629 0.479269 Si\n0.500000 0.585371 0.520731 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O\n0.324522 0.878207 0.769896 O\n0.000000 0.500000 0.214112 O\n0.500000 0.000000 0.785888 O\n0.500000 0.406671 0.929746 O\n0.000000 0.093329 0.070254 O\n0.000000 0.906671 0.070254 O\n0.500000 0.593329 0.929746 O\n0.252473 0.359893 0.865999 O\n0.752473 0.140107 0.134001 O\n0.247527 0.859893 0.134001 O\n0.747527 0.640107 0.865999 O\n0.247527 0.140107 0.134001 O\n0.747527 0.359893 0.865999 O\n0.252473 0.640107 0.865999 O\n0.752473 0.859893 0.134001 O\n0.262874 0.500000 0.892562 O\n0.762874 0.000000 0.107438 O\n0.237126 0.000000 0.107438 O\n0.737126 0.500000 0.892562 O\n0.270524 0.242548 0.205164 O\n0.770524 0.257452 0.794836 O\n0.229476 0.742548 0.794836 O\n0.729476 0.757452 0.205164 O\n0.229476 0.257452 0.794836 O\n0.729476 0.242548 0.205164 O\n0.270524 0.757452 0.205164 O\n0.770524 0.742548 0.794836 O\n0.500000 0.239988 0.128071 O\n0.000000 0.260012 0.871929 O\n0.000000 0.739988 0.871929 O\n0.500000 0.760012 0.128071 O\n0.500000 0.334566 0.247995 O\n0.000000 0.165434 0.752005 O\n0.000000 0.834566 0.752005 O\n0.500000 0.665434 0.247995 O\n0.235535 0.279365 0.302362 O\n0.735535 0.220635 0.697638 O\n0.264465 0.779365 0.697638 O\n0.764465 0.720635 0.302362 O\n0.264465 0.220635 0.697638 O\n0.764465 0.279365 0.302362 O\n0.235535 0.720635 0.302362 O\n0.735535 0.779365 0.697638 O\n0.324893 0.376116 0.373783 O\n0.824893 0.123884 0.626217 O\n0.175107 0.876116 0.626217 O\n0.675107 0.623884 0.373783 O\n0.175107 0.123884 0.626217 O\n0.675107 0.376116 0.373783 O\n0.324893 0.623884 0.373783 O\n0.824893 0.876116 0.626217 O\n0.500000 0.500000 0.380803 O\n0.000000 0.000000 0.619197 O\n0.500000 0.406021 0.458719 O\n0.000000 0.093979 0.541281 O\n0.000000 0.906021 0.541281 O\n0.500000 0.593979 0.458719 O\n0.325293 0.376358 0.544327 O\n0.825293 0.123642 0.455673 O\n0.174707 0.876358 0.455673 O\n0.674707 0.623642 0.544327 O\n0.174707 0.123642 0.455673 O\n0.674707 0.376358 0.544327 O\n0.325293 0.623642 0.544327 O\n0.825293 0.876358 0.455673 O\n0.500000 0.500000 0.536837 O\n0.000000 0.000000 0.463163 O\n0.259589 0.237612 0.398511 O\n0.759589 0.262388 0.601489 O\n0.240411 0.737612 0.601489 O\n0.740411 0.762388 0.398511 O\n0.240411 0.262388 0.601489 O\n0.740411 0.237612 0.398511 O\n0.259589 0.762388 0.398511 O\n0.759589 0.737612 0.601489 O\n0.000000 0.326075 0.370295 O\n0.500000 0.173925 0.629705 O\n0.500000 0.826075 0.629705 O\n0.000000 0.673925 0.370295 O\n0.500000 0.171612 0.455567 O\n0.000000 0.328388 0.544433 O\n0.000000 0.671612 0.544433 O\n0.500000 0.828388 0.455567 O\n0.250000 0.250000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.750000 0.750000 0.500000 O\n",
"nsites": 180,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6444918937616182,
"density_atomic": 0.04944733482623824,
"volume": 3640.2366403069836,
"volume_molar": 12.178898582021192,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1504.73031437,
"energy_per_atom": -8.359612857611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1422.29031437,
"band_gap": 5.5983,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.046000Z",
"spacegroup": 59
}
]
}