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{
"id": "mp-1201753",
"created_at": "2022-09-04T14:39:27.014562Z",
"structure_string": "Zn2 Co2 H44 C10 N20 Cl8 O12\n1.0\n7.832440 0.000000 0.000000\n-2.266310 12.093328 0.000000\n-3.243722 -5.007650 12.585479\nZn Co H C N Cl O\n2 2 44 10 20 8 12\ndirect\n0.952659 0.717593 0.298528 Zn\n0.047341 0.282407 0.701472 Zn\n0.460355 0.767068 0.744662 Co\n0.539645 0.232932 0.255338 Co\n0.445079 0.631668 0.060331 H\n0.554921 0.368332 0.939669 H\n0.280709 0.547598 0.936740 H\n0.719291 0.452402 0.063260 H\n0.665751 0.840967 0.974099 H\n0.334249 0.159033 0.025901 H\n0.665425 0.793570 0.081680 H\n0.334575 0.206430 0.918320 H\n0.023780 0.692320 0.761974 H\n0.976220 0.307680 0.238026 H\n0.979358 0.552543 0.771665 H\n0.020642 0.447457 0.228335 H\n0.704129 0.463433 0.778857 H\n0.295871 0.536567 0.221143 H\n0.524190 0.529396 0.766746 H\n0.475810 0.470604 0.233254 H\n0.648278 0.004768 0.732981 H\n0.351722 0.995232 0.267019 H\n0.765658 0.151778 0.819887 H\n0.234342 0.848222 0.180113 H\n0.724565 0.090063 0.047490 H\n0.275435 0.909937 0.952510 H\n0.799588 0.200169 0.003084 H\n0.200412 0.799831 0.996916 H\n0.385806 0.854682 0.443168 H\n0.614194 0.145318 0.556832 H\n0.537481 0.784927 0.390538 H\n0.462519 0.215073 0.609462 H\n0.717425 0.724836 0.621298 H\n0.282575 0.275164 0.378702 H\n0.727134 0.704038 0.491663 H\n0.272866 0.295962 0.508337 H\n0.300712 0.907879 0.623407 H\n0.699288 0.092121 0.376593 H\n0.147791 0.998159 0.629325 H\n0.852209 0.001841 0.370675 H\n0.985357 0.911380 0.814619 H\n0.014643 0.088620 0.185381 H\n0.975665 0.001770 0.741621 H\n0.024335 0.998230 0.258379 H\n0.219079 0.624073 0.555768 H\n0.780921 0.375927 0.444232 H\n0.228076 0.544761 0.624449 H\n0.771924 0.455239 0.375551 H\n0.464813 0.691404 0.939587 C\n0.535187 0.308596 0.060413 C\n0.762286 0.624739 0.761324 C\n0.237714 0.375261 0.238676 C\n0.691220 0.030641 0.888983 C\n0.308780 0.969359 0.111017 C\n0.553364 0.800030 0.544373 C\n0.446636 0.199970 0.455627 C\n0.164273 0.906920 0.730491 C\n0.835727 0.093080 0.269509 C\n0.380973 0.623341 0.984659 N\n0.619027 0.376659 0.015341 N\n0.617452 0.779266 0.003151 N\n0.382548 0.220734 0.996849 N\n0.939154 0.626874 0.773045 N\n0.060846 0.373126 0.226955 N\n0.651371 0.528005 0.762745 N\n0.348629 0.471995 0.237255 N\n0.708130 0.065691 0.808508 N\n0.291870 0.934309 0.191492 N\n0.764106 0.111907 0.989840 N\n0.235894 0.888093 0.010160 N\n0.490785 0.816854 0.453203 N\n0.509215 0.183146 0.546797 N\n0.681887 0.742044 0.553177 N\n0.318113 0.257956 0.446823 N\n0.209868 0.943076 0.656596 N\n0.790132 0.056924 0.343404 N\n0.050122 0.957841 0.778420 N\n0.949878 0.042159 0.221580 N\n0.118095 0.911778 0.389421 Cl\n0.881905 0.088222 0.610579 Cl\n0.974808 0.619474 0.415865 Cl\n0.025192 0.380526 0.584135 Cl\n0.651371 0.710850 0.233571 Cl\n0.348629 0.289150 0.766429 Cl\n0.061958 0.631205 0.164594 Cl\n0.938042 0.368795 0.835406 Cl\n0.397140 0.672527 0.841588 O\n0.602860 0.327473 0.158412 O\n0.706575 0.712510 0.748895 O\n0.293425 0.287490 0.251105 O\n0.616379 0.923209 0.874016 O\n0.383621 0.076791 0.125984 O\n0.493311 0.841255 0.623083 O\n0.506689 0.158745 0.376917 O\n0.227649 0.829718 0.760110 O\n0.772351 0.170282 0.239890 O\n0.301160 0.613110 0.615002 O\n0.698840 0.386890 0.384998 O\n",
"nsites": 98,
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"elements": [
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"Co",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O-Zn",
"density": 1.6282109023695632,
"density_atomic": 0.08220787411403685,
"volume": 1192.099918118022,
"volume_molar": 7.3255035784604114,
"formula_full": "Zn2 Co2 H44 C10 N20 Cl8 O12",
"formula_reduced": "ZnCoH22C5N10(Cl2O3)2",
"formula_anonymous": "ABC4D5E6F10G22",
"energy": -581.4093347700001,
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"updated_at": "2021-11-28T01:34:25.955000Z",
"spacegroup": 2
},
{
"id": "mp-1199076",
"created_at": "2022-09-04T14:39:26.375585Z",
"structure_string": "Th4 P6 N2 O24\n1.0\n3.484842 8.763647 0.000000\n-3.484842 8.763647 0.000000\n0.000000 1.579441 8.130127\nTh P N O\n4 6 2 24\ndirect\n0.946139 0.753722 0.534674 Th\n0.246278 0.053861 0.965326 Th\n0.053861 0.246278 0.465326 Th\n0.753722 0.946139 0.034674 Th\n0.784970 0.592873 0.813760 P\n0.407127 0.215030 0.686240 P\n0.215030 0.407127 0.186240 P\n0.592873 0.784970 0.313760 P\n0.914568 0.085432 0.750000 P\n0.085432 0.914568 0.250000 P\n0.417728 0.582272 0.750000 N\n0.582272 0.417728 0.250000 N\n0.915129 0.394497 0.927066 O\n0.605503 0.084871 0.572934 O\n0.084871 0.605503 0.072934 O\n0.394497 0.915129 0.427066 O\n0.861629 0.541859 0.628574 O\n0.458141 0.138371 0.871426 O\n0.138371 0.458141 0.371426 O\n0.541859 0.861629 0.128574 O\n0.823291 0.725032 0.831742 O\n0.274968 0.176709 0.668258 O\n0.176709 0.274968 0.168258 O\n0.725032 0.823291 0.331742 O\n0.551106 0.729628 0.840186 O\n0.270372 0.448894 0.659814 O\n0.448894 0.270372 0.159814 O\n0.729628 0.551106 0.340186 O\n0.964656 0.887456 0.745700 O\n0.112544 0.035344 0.754300 O\n0.035344 0.112544 0.254300 O\n0.887456 0.964656 0.245700 O\n0.773031 0.176908 0.910053 O\n0.823092 0.226969 0.589947 O\n0.226969 0.823092 0.089947 O\n0.176908 0.773031 0.410053 O\n",
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"elements": [
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],
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"density_atomic": 0.07249485861918623,
"volume": 496.5869398974505,
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"formula_full": "Th4 P6 N2 O24",
"formula_reduced": "Th2P3NO12",
"formula_anonymous": "AB2C3D12",
"energy": -297.23108951999995,
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"spacegroup": 15
},
{
"id": "mp-1196723",
"created_at": "2022-09-04T14:39:26.386736Z",
"structure_string": "Ba8 P16 H24 O52\n1.0\n11.515322 0.000000 0.000000\n0.000000 8.996363 0.000000\n-10.945356 0.000000 14.067531\nBa P H O\n8 16 24 52\ndirect\n0.700908 0.031949 0.486095 Ba\n0.700908 0.468051 0.986095 Ba\n0.299092 0.968051 0.513905 Ba\n0.299092 0.531949 0.013905 Ba\n0.739142 0.504903 0.477210 Ba\n0.739142 0.995097 0.977210 Ba\n0.260858 0.495097 0.522790 Ba\n0.260858 0.004903 0.022790 Ba\n0.986303 0.639235 0.730273 P\n0.986303 0.860765 0.230273 P\n0.013697 0.360765 0.269727 P\n0.013697 0.139235 0.769727 P\n0.574853 0.781568 0.248363 P\n0.574853 0.718432 0.748363 P\n0.425147 0.218432 0.751637 P\n0.425147 0.281568 0.251637 P\n0.956910 0.229332 0.435194 P\n0.956910 0.270668 0.935194 P\n0.043090 0.770668 0.564806 P\n0.043090 0.729332 0.064806 P\n0.390442 0.688969 0.391430 P\n0.390442 0.811031 0.891430 P\n0.609558 0.311031 0.608570 P\n0.609558 0.188969 0.108570 P\n0.684245 0.821178 0.620154 H\n0.684245 0.678822 0.120154 H\n0.315755 0.178822 0.379846 H\n0.315755 0.321178 0.879846 H\n0.727710 0.964734 0.680767 H\n0.727710 0.535266 0.180767 H\n0.272290 0.035266 0.319233 H\n0.272290 0.464734 0.819233 H\n0.038852 0.785226 0.760495 H\n0.038852 0.714774 0.260495 H\n0.961148 0.214774 0.239505 H\n0.961148 0.285226 0.739505 H\n0.689288 0.803541 0.241863 H\n0.689288 0.696459 0.741863 H\n0.310712 0.196459 0.758137 H\n0.310712 0.303541 0.258137 H\n0.866393 0.129540 0.359248 H\n0.866393 0.370460 0.859248 H\n0.133607 0.870460 0.640752 H\n0.133607 0.629540 0.140752 H\n0.302202 0.749561 0.299272 H\n0.302202 0.750439 0.799272 H\n0.697798 0.250439 0.700728 H\n0.697798 0.249561 0.200728 H\n0.649820 0.922355 0.618053 O\n0.649820 0.577645 0.118053 O\n0.350180 0.077645 0.381947 O\n0.350180 0.422355 0.881947 O\n0.041247 0.540150 0.814121 O\n0.041247 0.959850 0.314121 O\n0.958753 0.459850 0.185879 O\n0.958753 0.040150 0.685879 O\n0.094275 0.568551 0.704642 O\n0.094275 0.931449 0.204642 O\n0.905725 0.431449 0.295358 O\n0.905725 0.068551 0.795358 O\n0.827309 0.643339 0.643295 O\n0.827309 0.856661 0.143295 O\n0.172691 0.356661 0.356705 O\n0.172691 0.143339 0.856705 O\n0.582076 0.909004 0.309351 O\n0.582076 0.590996 0.809351 O\n0.417924 0.090996 0.690649 O\n0.417924 0.409004 0.190649 O\n0.613041 0.643715 0.311041 O\n0.613041 0.856285 0.811041 O\n0.386959 0.356285 0.688959 O\n0.386959 0.143715 0.188959 O\n0.429322 0.769358 0.149147 O\n0.429322 0.730642 0.649147 O\n0.570678 0.230642 0.850853 O\n0.570678 0.269358 0.350853 O\n0.920034 0.398075 0.386103 O\n0.920034 0.101925 0.886103 O\n0.079966 0.601925 0.613897 O\n0.079966 0.898075 0.113897 O\n0.901854 0.250720 0.492710 O\n0.901854 0.249280 0.992710 O\n0.098146 0.749280 0.507290 O\n0.098146 0.750720 0.007290 O\n0.116743 0.193020 0.485567 O\n0.116743 0.306980 0.985567 O\n0.883257 0.806980 0.514433 O\n0.883257 0.693020 0.014433 O\n0.308541 0.708039 0.432728 O\n0.308541 0.791961 0.932728 O\n0.691459 0.291961 0.567272 O\n0.691459 0.208039 0.067272 O\n0.429569 0.527248 0.386003 O\n0.429569 0.972752 0.886003 O\n0.570431 0.472752 0.613997 O\n0.570431 0.027248 0.113997 O\n0.541987 0.765662 0.449864 O\n0.541987 0.734338 0.949864 O\n0.458013 0.234338 0.550136 O\n0.458013 0.265662 0.050136 O\n",
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"volume": 1457.3401774431616,
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"formula_full": "Ba8 P16 H24 O52",
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"energy": -631.9022495400001,
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{
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"created_at": "2022-09-04T14:39:26.390414Z",
"structure_string": "Nb4 Cr12 Ag8 S32\n1.0\n11.646958 0.000000 0.037289\n0.000000 7.254176 0.000000\n0.037146 0.000000 12.266109\nNb Cr Ag S\n4 12 8 32\ndirect\n0.893525 0.096550 0.186006 Nb\n0.393525 0.903450 0.186006 Nb\n0.860793 0.610050 0.820782 Nb\n0.360793 0.389950 0.820782 Nb\n0.110406 0.885567 0.691521 Cr\n0.610406 0.114433 0.691521 Cr\n0.127944 0.365802 0.330387 Cr\n0.627944 0.634198 0.330387 Cr\n0.161734 0.629497 0.941050 Cr\n0.842592 0.378900 0.446157 Cr\n0.342592 0.621100 0.446157 Cr\n0.661734 0.370503 0.941050 Cr\n0.126851 0.147783 0.987092 Cr\n0.863369 0.879269 0.493574 Cr\n0.363369 0.120731 0.493574 Cr\n0.626851 0.852217 0.987092 Cr\n0.091303 0.373242 0.664266 Ag\n0.900317 0.619406 0.175905 Ag\n0.400317 0.380594 0.175905 Ag\n0.591303 0.626758 0.664266 Ag\n0.113761 0.880824 0.336622 Ag\n0.885905 0.123143 0.827801 Ag\n0.385905 0.876857 0.827801 Ag\n0.613761 0.119176 0.336622 Ag\n0.029200 0.849066 0.873710 S\n0.975462 0.153757 0.380507 S\n0.475462 0.846243 0.380507 S\n0.529200 0.150934 0.873710 S\n0.042624 0.329893 0.148767 S\n0.959980 0.674857 0.644079 S\n0.459980 0.325143 0.644079 S\n0.542624 0.670107 0.148767 S\n0.019304 0.414330 0.891380 S\n0.985112 0.583621 0.383345 S\n0.485112 0.416379 0.383345 S\n0.519304 0.585670 0.891380 S\n0.029357 0.891161 0.125544 S\n0.973773 0.079111 0.629667 S\n0.473773 0.920889 0.629667 S\n0.529357 0.108839 0.125544 S\n0.229080 0.873385 0.528647 S\n0.774007 0.125923 0.029736 S\n0.274007 0.874077 0.029736 S\n0.729080 0.126615 0.528647 S\n0.227780 0.371852 0.501376 S\n0.773154 0.623784 0.005361 S\n0.273154 0.376216 0.005361 S\n0.727780 0.628148 0.501376 S\n0.222099 0.126782 0.803077 S\n0.784398 0.877949 0.307679 S\n0.284398 0.122051 0.307679 S\n0.722099 0.873218 0.803077 S\n0.238735 0.632176 0.762493 S\n0.757434 0.382349 0.277470 S\n0.257434 0.617651 0.277470 S\n0.738735 0.367824 0.762493 S\n",
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{
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"structure_string": "Sm1 Ge2 Pd2\n1.0\n-2.161898 2.161898 5.095755\n2.161898 -2.161898 5.095755\n2.161898 2.161898 -5.095755\nSm Ge Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.621494 0.621494 0.000000 Ge\n0.378506 0.378506 0.000000 Ge\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
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{
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"created_at": "2022-09-04T14:39:26.397005Z",
"structure_string": "Co30 O60\n1.0\n9.794346 0.242139 -0.324002\n0.211904 10.669407 -0.469603\n-0.289064 -0.441594 10.694369\nCo O\n30 60\ndirect\n0.230980 0.248948 0.488009 Co\n0.513719 0.164144 0.562182 Co\n0.062987 0.809546 0.561013 Co\n0.364538 0.950156 0.549097 Co\n0.500782 0.663768 0.327785 Co\n0.484792 0.274734 0.232769 Co\n0.819081 0.243385 0.720286 Co\n0.753964 0.074844 0.171828 Co\n0.265933 0.408875 0.985845 Co\n0.092223 0.800923 0.262568 Co\n0.022738 0.028481 0.435361 Co\n0.940065 0.522436 0.900530 Co\n0.841478 0.039082 0.861848 Co\n0.235794 0.353013 0.720328 Co\n0.202930 0.091429 0.737952 Co\n0.165374 0.654322 0.800430 Co\n0.482208 0.716939 0.747791 Co\n0.305939 0.983039 0.186132 Co\n0.511176 0.425543 0.533971 Co\n0.972522 0.443267 0.632967 Co\n0.590137 0.278911 0.872960 Co\n0.326239 0.747576 0.036129 Co\n0.555618 0.564969 0.052181 Co\n0.281287 0.574474 0.534111 Co\n0.729848 0.928240 0.395070 Co\n0.761275 0.695623 0.214340 Co\n0.891687 0.255216 0.401462 Co\n0.617087 0.882219 0.030554 Co\n0.766512 0.387218 0.184392 Co\n0.431251 0.003889 0.872322 Co\n0.773025 0.673675 0.835525 O\n0.161971 0.971355 0.576926 O\n0.327670 0.723209 0.864926 O\n0.675838 0.747985 0.359644 O\n0.857400 0.084006 0.335792 O\n0.920061 0.907928 0.484294 O\n0.504360 0.150327 0.928512 O\n0.149712 0.214111 0.640276 O\n0.591128 0.441642 0.931250 O\n0.914380 0.871889 0.824096 O\n0.667871 0.936832 0.209929 O\n0.377665 0.124306 0.208252 O\n0.076618 0.185780 0.406867 O\n0.434100 0.897686 0.298544 O\n0.400964 0.058948 0.696075 O\n0.623268 0.264583 0.686267 O\n0.145614 0.960087 0.309929 O\n0.433993 0.656086 0.147962 O\n0.190664 0.693244 0.633750 O\n0.156700 0.430639 0.564137 O\n0.624408 0.045337 0.509464 O\n0.191534 0.599397 0.049868 O\n0.419857 0.917779 0.048244 O\n0.026757 0.849935 0.763169 O\n0.250603 0.259596 0.850935 O\n0.384013 0.835094 0.385978 O\n0.127859 0.128642 0.075590 O\n0.385320 0.302093 0.587886 O\n0.676773 0.635124 0.760911 O\n0.859773 0.674386 0.538163 O\n0.911646 0.095202 0.722775 O\n0.405181 0.545200 0.413489 O\n0.089550 0.640489 0.965296 O\n0.355440 0.099445 0.464166 O\n0.199870 0.846718 0.129221 O\n0.674592 0.240483 0.165803 O\n0.454129 0.553425 0.648889 O\n0.762233 0.997022 0.007425 O\n0.777692 0.208462 0.882515 O\n0.885571 0.393940 0.316602 O\n0.560407 0.311136 0.410209 O\n0.849115 0.557242 0.528759 O\n0.009084 0.093431 0.066913 O\n0.121766 0.728258 0.401415 O\n0.185746 0.381334 0.281401 O\n0.557050 0.863742 0.860190 O\n0.653339 0.534327 0.207095 O\n0.282140 0.319310 0.333583 O\n0.871002 0.407185 0.766565 O\n0.669548 0.712934 0.052464 O\n0.008984 0.581254 0.747395 O\n0.066818 0.372403 0.989054 O\n0.385651 0.374012 0.104560 O\n0.010816 0.411689 0.101338 O\n0.228822 0.994989 0.855890 O\n0.441170 0.820035 0.614117 O\n0.883249 0.476265 0.070099 O\n0.258627 0.487478 0.831730 O\n0.932386 0.746818 0.198117 O\n0.875356 0.297340 0.564859 O\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.066161734206108,
"density_atomic": 0.08078674065638966,
"volume": 1114.0442016691466,
"volume_molar": 7.454367772570475,
"formula_full": "Co30 O60",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -544.63914728,
"energy_per_atom": -6.051546080888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.4991472800001,
"band_gap": 0.0128,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0230196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.903000Z",
"spacegroup": 1
}
]
}