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{
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{
"id": "mp-570472",
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"structure_string": "Cd5 I10\n1.0\n2.164545 -3.749102 0.000000\n2.164545 3.749102 0.000000\n0.000000 0.000000 37.126412\nCd I\n5 10\ndirect\n0.000000 0.000000 0.450015 Cd\n0.333333 0.666667 0.649985 Cd\n0.000000 0.000000 0.050012 Cd\n0.333333 0.666667 0.849973 Cd\n0.333333 0.666667 0.249982 Cd\n0.000000 0.000000 0.203380 I\n0.666667 0.333333 0.296590 I\n0.000000 0.000000 0.803372 I\n0.666667 0.333333 0.696590 I\n0.666667 0.333333 0.096600 I\n0.000000 0.000000 0.603407 I\n0.333333 0.666667 0.003470 I\n0.666667 0.333333 0.896540 I\n0.333333 0.666667 0.403492 I\n0.666667 0.333333 0.496592 I\n",
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{
"id": "mp-1102468",
"created_at": "2022-09-04T14:44:51.762017Z",
"structure_string": "U3 Co9\n1.0\n-2.397345 -4.152323 0.000000\n-4.794690 0.000000 0.000000\n-2.397345 -1.384108 -8.121679\nU Co\n3 9\ndirect\n0.859386 0.859386 0.421843 U\n0.140614 0.140614 0.578157 U\n0.000000 0.000000 0.000000 U\n0.417294 0.417294 0.249242 Co\n0.916170 0.417294 0.249242 Co\n0.417294 0.916170 0.249242 Co\n0.582706 0.582706 0.750758 Co\n0.083830 0.582706 0.750758 Co\n0.582706 0.083830 0.750758 Co\n0.666288 0.666288 0.001137 Co\n0.333712 0.333712 0.998863 Co\n0.500000 0.500000 0.500000 Co\n",
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},
{
"id": "mp-1224979",
"created_at": "2022-09-04T14:44:51.980830Z",
"structure_string": "H48 C16 S8 Br4 N4 O4\n1.0\n8.047130 0.000000 0.000000\n0.000000 9.862432 0.000000\n0.000000 0.000000 12.038068\nH C S Br N O\n48 16 8 4 4 4\ndirect\n0.908454 0.579533 0.923672 H\n0.591546 0.079533 0.576328 H\n0.408454 0.420467 0.076328 H\n0.091546 0.920467 0.423672 H\n0.091546 0.420467 0.076328 H\n0.408454 0.920467 0.423672 H\n0.591546 0.579533 0.923672 H\n0.908454 0.079533 0.576328 H\n0.035323 0.450969 0.856387 H\n0.464677 0.950969 0.643613 H\n0.535323 0.549031 0.143613 H\n0.964677 0.049031 0.356387 H\n0.964677 0.549031 0.143613 H\n0.535323 0.049031 0.356387 H\n0.464677 0.450969 0.856387 H\n0.035323 0.950969 0.643613 H\n0.907955 0.032443 0.105736 H\n0.592045 0.532443 0.394264 H\n0.407955 0.967557 0.894264 H\n0.092045 0.467557 0.605736 H\n0.092045 0.967557 0.894264 H\n0.407955 0.467557 0.605736 H\n0.592045 0.032443 0.105736 H\n0.907955 0.532443 0.394264 H\n0.035040 0.161754 0.039480 H\n0.464960 0.661754 0.460520 H\n0.535040 0.838246 0.960520 H\n0.964960 0.338246 0.539480 H\n0.964960 0.838246 0.960520 H\n0.535040 0.338246 0.539480 H\n0.464960 0.161754 0.039480 H\n0.035040 0.661754 0.460520 H\n0.909129 0.201847 0.162415 H\n0.590871 0.701847 0.337585 H\n0.409129 0.798153 0.837585 H\n0.090871 0.298153 0.662415 H\n0.090871 0.798153 0.837585 H\n0.409129 0.298153 0.662415 H\n0.590871 0.201847 0.162415 H\n0.909129 0.701847 0.337585 H\n0.913934 0.570229 0.773890 H\n0.586066 0.070229 0.726110 H\n0.413934 0.429771 0.226110 H\n0.086066 0.929771 0.273890 H\n0.086066 0.429771 0.226110 H\n0.413934 0.929771 0.273890 H\n0.586066 0.570229 0.773890 H\n0.913934 0.070229 0.726110 H\n0.920156 0.141223 0.086170 C\n0.579844 0.641223 0.413830 C\n0.420156 0.858777 0.913830 C\n0.079844 0.358777 0.586170 C\n0.079844 0.858777 0.913830 C\n0.420156 0.358777 0.586170 C\n0.579844 0.141223 0.086170 C\n0.920156 0.641223 0.413830 C\n0.921072 0.512252 0.851621 C\n0.578928 0.012252 0.648379 C\n0.421072 0.487748 0.148379 C\n0.078928 0.987748 0.351621 C\n0.078928 0.487748 0.148379 C\n0.421072 0.987748 0.351621 C\n0.578928 0.512252 0.851621 C\n0.921072 0.012252 0.648379 C\n0.750000 0.175417 0.994635 S\n0.750000 0.675417 0.505365 S\n0.250000 0.824583 0.005365 S\n0.250000 0.324583 0.494635 S\n0.750000 0.399335 0.856815 S\n0.750000 0.899335 0.643185 S\n0.250000 0.600665 0.143185 S\n0.250000 0.100665 0.356815 S\n0.250000 0.227541 0.871599 Br\n0.250000 0.727541 0.628401 Br\n0.750000 0.772459 0.128401 Br\n0.750000 0.272459 0.371599 Br\n0.750000 0.340489 0.979640 N\n0.750000 0.840489 0.520360 N\n0.250000 0.659511 0.020360 N\n0.250000 0.159511 0.479640 N\n0.750000 0.306110 0.763181 O\n0.750000 0.806110 0.736819 O\n0.250000 0.693890 0.236819 O\n0.250000 0.193890 0.263181 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "Br-C-H-N-O-S",
"density": 1.6280722869908402,
"density_atomic": 0.08792197895856296,
"volume": 955.3925081644106,
"volume_molar": 6.849414482399441,
"formula_full": "H48 C16 S8 Br4 N4 O4",
"formula_reduced": "H12C4S2BrNO",
"formula_anonymous": "ABCD2E4F12",
"energy": -423.45176948,
"energy_per_atom": -5.041092493809524,
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"spacegroup": 62
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{
"id": "mp-8610",
"created_at": "2022-09-04T14:44:52.022702Z",
"structure_string": "Li8 Pt1 O6\n1.0\n5.296394 -2.743757 0.000000\n5.296394 2.743757 0.000000\n3.875011 0.000000 4.534785\nLi Pt O\n8 1 6\ndirect\n0.342724 0.342724 0.342724 Li\n0.901328 0.514256 0.232909 Li\n0.514256 0.232909 0.901328 Li\n0.232909 0.901328 0.514256 Li\n0.098672 0.485744 0.767091 Li\n0.485744 0.767091 0.098672 Li\n0.657276 0.657276 0.657276 Li\n0.767091 0.098672 0.485744 Li\n0.000000 0.000000 0.000000 Pt\n0.906945 0.236436 0.616077 O\n0.383923 0.093055 0.763564 O\n0.093055 0.763564 0.383923 O\n0.236436 0.616077 0.906945 O\n0.616077 0.906945 0.236436 O\n0.763564 0.383923 0.093055 O\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Li-O-Pt",
"density": 4.36692319296643,
"density_atomic": 0.11380953043221367,
"volume": 131.7991555103918,
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"formula_full": "Li8 Pt1 O6",
"formula_reduced": "Li8PtO6",
"formula_anonymous": "AB6C8",
"energy": -79.73967435,
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"spacegroup": 148
},
{
"id": "mp-1196057",
"created_at": "2022-09-04T14:44:52.057909Z",
"structure_string": "Ba4 Mn8 Si8 O28\n1.0\n6.555407 3.719665 0.000000\n-6.555407 3.719665 0.000000\n0.000000 0.145378 14.228015\nBa Mn Si O\n4 8 8 28\ndirect\n0.281139 0.311028 0.122179 Ba\n0.688972 0.718861 0.377821 Ba\n0.718861 0.688972 0.877821 Ba\n0.311028 0.281139 0.622179 Ba\n0.732948 0.267052 0.250000 Mn\n0.267052 0.732948 0.750000 Mn\n0.269799 0.730201 0.250000 Mn\n0.730201 0.269799 0.750000 Mn\n0.232776 0.699677 0.508835 Mn\n0.300323 0.767224 0.991165 Mn\n0.767224 0.300323 0.491165 Mn\n0.699677 0.232776 0.008835 Mn\n0.906695 0.660172 0.134746 Si\n0.339828 0.093305 0.365254 Si\n0.093305 0.339828 0.865254 Si\n0.660172 0.906695 0.634746 Si\n0.075097 0.277212 0.380867 Si\n0.722788 0.924903 0.119133 Si\n0.924903 0.722788 0.619133 Si\n0.277212 0.075097 0.880867 Si\n0.135407 0.690603 0.115499 O\n0.309397 0.864593 0.384501 O\n0.864593 0.309397 0.884501 O\n0.690603 0.135407 0.615499 O\n0.215580 0.440530 0.298984 O\n0.559470 0.784420 0.201016 O\n0.784420 0.559470 0.701016 O\n0.440530 0.215580 0.798984 O\n0.884669 0.618993 0.514513 O\n0.381007 0.115331 0.985487 O\n0.115331 0.381007 0.485487 O\n0.618993 0.884669 0.014513 O\n0.832985 0.177356 0.133212 O\n0.822644 0.167015 0.366788 O\n0.167015 0.822644 0.866788 O\n0.177356 0.832985 0.633212 O\n0.926450 0.891058 0.120640 O\n0.108942 0.073550 0.379360 O\n0.073550 0.108942 0.879360 O\n0.891058 0.926450 0.620640 O\n0.853942 0.585624 0.245659 O\n0.414376 0.146058 0.254341 O\n0.146058 0.414376 0.754341 O\n0.585624 0.853942 0.745659 O\n0.728039 0.506397 0.061498 O\n0.493603 0.271961 0.438502 O\n0.271961 0.493603 0.938502 O\n0.506397 0.728039 0.561498 O\n",
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{
"id": "mp-697033",
"created_at": "2022-09-04T14:44:52.086074Z",
"structure_string": "Cd2 H8 C2 N4 Cl4 O2\n1.0\n3.821389 0.000000 0.000000\n1.156674 8.214166 0.000000\n1.311388 2.456609 9.876089\nCd H C N Cl O\n2 8 2 4 4 2\ndirect\n0.268406 0.619430 0.821955 Cd\n0.731594 0.380570 0.178045 Cd\n0.901027 0.968273 0.876287 H\n0.098973 0.031727 0.123713 H\n0.889491 0.182876 0.801298 H\n0.110509 0.817124 0.198702 H\n0.169692 0.278097 0.591323 H\n0.830308 0.721903 0.408677 H\n0.402846 0.139158 0.500480 H\n0.597154 0.860842 0.499520 H\n0.189369 0.029060 0.691114 C\n0.810631 0.970940 0.308886 C\n0.998793 0.063074 0.803427 N\n0.001207 0.936926 0.196573 N\n0.281412 0.159551 0.590239 N\n0.718588 0.840449 0.409761 N\n0.686181 0.693292 0.987356 Cl\n0.313819 0.306708 0.012644 Cl\n0.852566 0.512344 0.690071 Cl\n0.147434 0.487656 0.309929 Cl\n0.292637 0.879383 0.679957 O\n0.707363 0.120617 0.320043 O\n",
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"formula_full": "Cd2 H8 C2 N4 Cl4 O2",
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{
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"structure_string": "Ti12 Zn6 O24\n1.0\n3.008505 -5.210884 0.000000\n3.008505 5.210884 0.000000\n0.000000 0.000000 14.924733\nTi Zn O\n12 6 24\ndirect\n0.986923 0.493461 0.167309 Ti\n0.506539 0.013077 0.167309 Ti\n0.334675 0.167337 0.499505 Ti\n0.506539 0.493461 0.167309 Ti\n0.666667 0.333333 0.339861 Ti\n0.832663 0.665325 0.499505 Ti\n0.695305 0.847653 0.828673 Ti\n0.832663 0.167337 0.499505 Ti\n0.152347 0.847653 0.828673 Ti\n0.000000 0.000000 0.671374 Ti\n0.152347 0.304695 0.828673 Ti\n0.666667 0.333333 0.949808 Ti\n0.000000 0.000000 0.049114 Zn\n0.333333 0.666667 0.369512 Zn\n0.333333 0.666667 0.001539 Zn\n0.666667 0.333333 0.701332 Zn\n0.000000 0.000000 0.292642 Zn\n0.333333 0.666667 0.630895 Zn\n0.178015 0.356030 0.094381 O\n0.333333 0.666667 0.238501 O\n0.178015 0.821985 0.094381 O\n0.643970 0.821985 0.094381 O\n0.360761 0.180380 0.251176 O\n0.509382 0.018763 0.420318 O\n0.819620 0.180380 0.251176 O\n0.666667 0.333333 0.078445 O\n0.509382 0.490618 0.420318 O\n0.666667 0.333333 0.571633 O\n0.819620 0.639239 0.251176 O\n0.981237 0.490618 0.420318 O\n0.692655 0.846327 0.579679 O\n0.839296 0.678592 0.748188 O\n0.153673 0.846327 0.579679 O\n0.000000 0.000000 0.426583 O\n0.000000 0.000000 0.915804 O\n0.839296 0.160704 0.748188 O\n0.153673 0.307345 0.579679 O\n0.321408 0.160704 0.748188 O\n0.010633 0.505316 0.910980 O\n0.333333 0.666667 0.763466 O\n0.494684 0.505316 0.910980 O\n0.494684 0.989367 0.910980 O\n",
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{
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"created_at": "2022-09-04T14:44:51.703568Z",
"structure_string": "Ca1 V4 P4 O20\n1.0\n5.055330 -0.009058 1.902953\n1.562983 9.627117 3.468172\n0.119440 0.048262 7.351426\nCa V P O\n1 4 4 20\ndirect\n0.500000 0.750000 0.250000 Ca\n0.032265 0.491325 0.999899 V\n0.000000 0.750000 0.250000 V\n0.500000 0.249999 0.750000 V\n0.967736 0.008675 0.500101 V\n0.608945 0.065532 0.188340 P\n0.391056 0.434469 0.311660 P\n0.360369 0.945474 0.794148 P\n0.639632 0.554527 0.705852 P\n0.303546 0.067430 0.302866 O\n0.234965 0.397892 0.203954 O\n0.065171 0.845132 0.390305 O\n0.306383 0.831375 0.000381 O\n0.261134 0.580462 0.346137 O\n0.303434 0.091045 0.826280 O\n0.371551 0.327398 0.522556 O\n0.175610 0.350678 0.907535 O\n0.765036 0.102108 0.296046 O\n0.177863 0.928322 0.684353 O\n0.696455 0.432570 0.197135 O\n0.335920 0.588510 0.824787 O\n0.824389 0.149322 0.592466 O\n0.628448 0.172602 0.977445 O\n0.822137 0.571679 0.815647 O\n0.738867 0.919537 0.153863 O\n0.693617 0.668626 0.499619 O\n0.934831 0.654867 0.109695 O\n0.664081 0.911489 0.675212 O\n0.696567 0.408955 0.673720 O\n",
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