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{
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{
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{
"id": "mp-12147",
"created_at": "2022-09-04T14:48:19.213748Z",
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"nsites": 264,
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"elements": [
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"density": 2.943204633766907,
"density_atomic": 0.07215878065530557,
"volume": 3658.598407601959,
"volume_molar": 8.345679770791989,
"formula_full": "Ca72 Al48 O144",
"formula_reduced": "Ca3Al2O6",
"formula_anonymous": "A2B3C6",
"energy": -1933.805179,
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"updated_at": "2021-11-28T01:39:26.195000Z",
"spacegroup": 205
},
{
"id": "mp-1249637",
"created_at": "2022-09-04T14:39:30.405733Z",
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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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"elements": [
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"updated_at": "2021-11-28T01:37:04.046000Z",
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{
"id": "mp-567788",
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"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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"elements": [
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"chemical_system": "Mn-Sb-Sr",
"density": 4.785461952203294,
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"volume": 3637.8819682555936,
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"formula_full": "Sr56 Mn4 Sb44",
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"spacegroup": 142
},
{
"id": "mp-574224",
"created_at": "2022-09-04T14:42:44.215238Z",
"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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"updated_at": "2021-11-28T01:35:58.424000Z",
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},
{
"id": "mp-1199718",
"created_at": "2022-09-04T14:46:08.303290Z",
"structure_string": "Mg24 H48 C56 N4 O96\n1.0\n-10.262557 0.000000 -0.000000\n0.000000 0.000000 -18.629888\n0.000000 -18.966953 0.000000\nMg H C N O\n24 48 56 4 96\ndirect\n0.424827 0.441040 0.178306 Mg\n0.075173 0.941040 0.321694 Mg\n0.924827 0.558960 0.321694 Mg\n0.575173 0.058960 0.178306 Mg\n0.575173 0.558960 0.821694 Mg\n0.924827 0.058960 0.678306 Mg\n0.075173 0.441040 0.678306 Mg\n0.424827 0.941040 0.821694 Mg\n0.119276 0.466721 0.218892 Mg\n0.380724 0.966721 0.281108 Mg\n0.619276 0.533279 0.281108 Mg\n0.880724 0.033279 0.218892 Mg\n0.880724 0.533279 0.781108 Mg\n0.619276 0.033279 0.718892 Mg\n0.380724 0.466721 0.718892 Mg\n0.119276 0.966721 0.781108 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 -0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.250000 0.183759 Mg\n0.000000 0.750000 0.316241 Mg\n0.500000 0.750000 0.816241 Mg\n0.000000 0.250000 0.683759 Mg\n0.262585 0.505091 0.364409 H\n0.237415 0.005091 0.135591 H\n0.762585 0.494909 0.135591 H\n0.737415 0.994909 0.364409 H\n0.737415 0.494909 0.635591 H\n0.762585 0.994909 0.864409 H\n0.237415 0.505091 0.864409 H\n0.262585 0.005091 0.635591 H\n0.118546 0.493437 0.052237 H\n0.381454 0.993437 0.447763 H\n0.618546 0.506563 0.447763 H\n0.881454 0.006563 0.052237 H\n0.881454 0.506563 0.947763 H\n0.618546 0.006563 0.552237 H\n0.381454 0.493437 0.552237 H\n0.118546 0.993437 0.947763 H\n0.209283 0.259925 0.182342 H\n0.290717 0.759925 0.317658 H\n0.709283 0.740075 0.317658 H\n0.790717 0.240075 0.182342 H\n0.790717 0.740075 0.817658 H\n0.709283 0.240075 0.682342 H\n0.290717 0.259925 0.682342 H\n0.209283 0.759925 0.817658 H\n0.702681 0.375627 0.318427 H\n0.797319 0.875627 0.181573 H\n0.202681 0.624373 0.181573 H\n0.297319 0.124373 0.318427 H\n0.297319 0.624373 0.681573 H\n0.202681 0.124373 0.818427 H\n0.797319 0.375627 0.818427 H\n0.702681 0.875627 0.681573 H\n0.541925 0.646994 0.154932 H\n0.958075 0.146994 0.345068 H\n0.041925 0.353006 0.345068 H\n0.458075 0.853006 0.154932 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C\n0.731339 0.182452 0.689830 C\n0.268661 0.317548 0.689830 C\n0.231339 0.817548 0.810170 C\n0.628090 0.367116 0.276983 C\n0.871910 0.867116 0.223017 C\n0.128090 0.632884 0.223017 C\n0.371910 0.132884 0.276983 C\n0.371910 0.632884 0.723017 C\n0.128090 0.132884 0.776983 C\n0.871910 0.367116 0.776983 C\n0.628090 0.867116 0.723017 C\n0.520937 0.591693 0.136856 C\n0.979063 0.091693 0.363144 C\n0.020937 0.408307 0.363144 C\n0.479063 0.908307 0.136856 C\n0.479063 0.408307 0.863144 C\n0.020937 0.908307 0.636856 C\n0.979063 0.591693 0.636856 C\n0.520937 0.091693 0.863144 C\n0.594163 0.364067 0.072868 C\n0.905837 0.864067 0.427132 C\n0.094163 0.635933 0.427132 C\n0.405837 0.135933 0.072868 C\n0.405837 0.635933 0.927132 C\n0.094163 0.135933 0.572868 C\n0.905837 0.364067 0.572868 C\n0.594163 0.864067 0.927132 C\n0.894858 0.216090 0.967756 C\n0.605142 0.716090 0.532244 C\n0.394858 0.783910 0.532244 C\n0.105142 0.283910 0.967756 C\n0.105142 0.783910 0.032244 C\n0.394858 0.283910 0.467756 C\n0.605142 0.216090 0.467756 C\n0.894858 0.716090 0.032244 C\n0.000000 0.250000 0.972259 N\n0.500000 0.750000 0.527741 N\n0.000000 0.750000 0.027741 N\n0.500000 0.250000 0.472259 N\n0.305645 0.472481 0.264778 O\n0.194355 0.972481 0.235222 O\n0.805645 0.527519 0.235222 O\n0.694355 0.027519 0.264778 O\n0.694355 0.527519 0.735222 O\n0.805645 0.027519 0.764778 O\n0.194355 0.472481 0.764778 O\n0.305645 0.972481 0.735222 O\n0.450712 0.524613 0.338377 O\n0.049288 0.024613 0.161623 O\n0.950712 0.475387 0.161623 O\n0.549288 0.975387 0.338377 O\n0.549288 0.475387 0.661623 O\n0.950712 0.975387 0.838377 O\n0.049288 0.524613 0.838377 O\n0.450712 0.024613 0.661623 O\n0.352284 0.335163 0.184372 O\n0.147716 0.835163 0.315628 O\n0.852284 0.664837 0.315628 O\n0.647716 0.164837 0.184372 O\n0.647716 0.664837 0.815628 O\n0.852284 0.164837 0.684372 O\n0.147716 0.335163 0.684372 O\n0.352284 0.835163 0.815628 O\n0.138093 0.359030 0.202389 O\n0.361907 0.859030 0.297611 O\n0.638093 0.640970 0.297611 O\n0.861907 0.140970 0.202389 O\n0.861907 0.640970 0.797611 O\n0.638093 0.140970 0.702389 O\n0.361907 0.359030 0.702389 O\n0.138093 0.859030 0.797611 O\n0.516747 0.543052 0.184978 O\n0.983253 0.043052 0.315022 O\n0.016747 0.456948 0.315022 O\n0.483253 0.956948 0.184978 O\n0.483253 0.456948 0.815022 O\n0.016747 0.956948 0.684978 O\n0.983253 0.543052 0.684978 O\n0.516747 0.043052 0.815022 O\n0.579936 0.424514 0.249784 O\n0.920064 0.924514 0.250216 O\n0.079936 0.575486 0.250216 O\n0.420064 0.075486 0.249784 O\n0.420064 0.575486 0.750216 O\n0.079936 0.075486 0.749784 O\n0.920064 0.424514 0.749784 O\n0.579936 0.924514 0.750216 O\n0.525489 0.420726 0.084622 O\n0.974511 0.920726 0.415378 O\n0.025489 0.579274 0.415378 O\n0.474511 0.079274 0.084622 O\n0.474511 0.579274 0.915378 O\n0.025489 0.079274 0.584622 O\n0.974511 0.420726 0.584622 O\n0.525489 0.920726 0.915378 O\n0.251521 0.479417 0.130353 O\n0.248479 0.979417 0.369647 O\n0.751521 0.520583 0.369647 O\n0.748479 0.020583 0.130353 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"nsites": 228,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O",
"density": 1.326247801520272,
"density_atomic": 0.0628740524025368,
"volume": 3626.297197137572,
"volume_molar": 9.578101824015757,
"formula_full": "Mg24 H48 C56 N4 O96",
"formula_reduced": "Mg6H12C14NO24",
"formula_anonymous": "AB6C12D14E24",
"energy": -1558.90344133,
"energy_per_atom": -6.837295795307018,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1492.95144133,
"band_gap": 0.4621000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.005000Z",
"spacegroup": 60
},
{
"id": "mp-1213556",
"created_at": "2022-09-04T14:39:57.823601Z",
"structure_string": "Er2 Ga12\n1.0\n14.309414 0.000000 0.000000\n0.000000 14.309414 0.000000\n0.000000 0.000000 17.699330\nEr Ga\n2 12\ndirect\n0.500000 0.000000 0.000000 Er\n0.000000 0.500000 0.000000 Er\n0.872366 0.000000 0.351162 Ga\n0.127634 0.000000 0.351162 Ga\n0.000000 0.872366 0.351162 Ga\n0.000000 0.127634 0.648838 Ga\n0.127634 0.000000 0.648838 Ga\n0.000000 0.127634 0.351162 Ga\n0.000000 0.872366 0.648838 Ga\n0.872366 0.000000 0.648838 Ga\n0.000000 0.500000 0.159208 Ga\n0.500000 0.000000 0.159208 Ga\n0.500000 0.000000 0.840792 Ga\n0.000000 0.500000 0.840792 Ga\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Er",
"Ga"
],
"chemical_system": "Er-Ga",
"density": 0.5366330444990574,
"density_atomic": 0.003863024933683449,
"volume": 3624.1029349636638,
"volume_molar": 155.89184287914506,
"formula_full": "Er2 Ga12",
"formula_reduced": "ErGa6",
"formula_anonymous": "AB6",
"energy": -23.0673067,
"energy_per_atom": -1.6476647642857143,
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"energy_uncorrected": -23.0673067,
"band_gap": 0.0277000000000002,
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"is_magnetic": true,
"total_magnetization": 4.9556502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.090000Z",
"spacegroup": 123
}
]
}