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{
"id": "mp-25457",
"created_at": "2022-09-04T14:39:07.472204Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n5.092034 -0.000030 0.143230\n0.314691 6.401654 8.547636\n0.314769 -6.401523 8.547535\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.785143 0.400238 0.387664 Li\n0.785145 0.900238 0.887664 Li\n0.214858 0.599763 0.612335 Li\n0.214856 0.099763 0.112335 Li\n0.214851 0.362335 0.849765 Li\n0.214849 0.862336 0.349765 Li\n0.785151 0.637666 0.150234 Li\n0.785153 0.137664 0.650234 Li\n0.786071 0.051643 0.301524 Fe\n0.213931 0.948357 0.698476 Fe\n0.786257 0.551741 0.801414 Fe\n0.213707 0.448264 0.198604 Fe\n0.727364 0.337154 0.087115 P\n0.727389 0.837145 0.587125 P\n0.272634 0.662845 0.912884 P\n0.272612 0.162854 0.412874 P\n0.742878 0.404896 0.654899 C\n0.742899 0.904894 0.154895 C\n0.257125 0.595104 0.345101 C\n0.257103 0.095105 0.845105 C\n0.973860 0.434917 0.684920 O\n0.973859 0.934912 0.184915 O\n0.026141 0.565082 0.315079 O\n0.026142 0.065087 0.815084 O\n0.457883 0.541976 0.291978 O\n0.457903 0.041979 0.791982 O\n0.542119 0.458022 0.708023 O\n0.542099 0.958020 0.208018 O\n0.169072 0.579019 0.829011 O\n0.169076 0.079023 0.329011 O\n0.830930 0.420980 0.170989 O\n0.830926 0.920977 0.670989 O\n0.420620 0.347324 0.097341 O\n0.420627 0.847307 0.597330 O\n0.579380 0.652676 0.902659 O\n0.579374 0.152693 0.402669 O\n0.713886 0.832033 0.082034 O\n0.713894 0.332034 0.582033 O\n0.286115 0.167965 0.917966 O\n0.286106 0.667965 0.417967 O\n0.171984 0.805986 0.863024 O\n0.171990 0.305987 0.363023 O\n0.171887 0.613040 0.055982 O\n0.171891 0.113050 0.555976 O\n0.828114 0.386960 0.944018 O\n0.828109 0.886950 0.444023 O\n0.828017 0.194013 0.136975 O\n0.828011 0.694012 0.636976 O\n",
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"spacegroup": 11
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{
"id": "mp-706301",
"created_at": "2022-09-04T14:48:27.610550Z",
"structure_string": "H16 Cl16 O64\n1.0\n8.858129 0.000000 0.000000\n0.000000 9.158744 0.000000\n0.000000 0.000000 16.189140\nH Cl O\n16 16 64\ndirect\n0.869722 0.239086 0.987310 H\n0.369722 0.760914 0.012690 H\n0.369722 0.260914 0.987310 H\n0.869722 0.739086 0.012690 H\n0.668057 0.517990 0.235279 H\n0.168057 0.482010 0.764721 H\n0.168057 0.982010 0.235279 H\n0.668057 0.017990 0.764721 H\n0.174439 0.480266 0.268094 H\n0.674439 0.519734 0.731906 H\n0.674439 0.019734 0.268094 H\n0.174439 0.980266 0.731906 H\n0.109331 0.265549 0.499588 H\n0.609331 0.734451 0.500412 H\n0.609331 0.234451 0.499588 H\n0.109331 0.765549 0.500412 H\n0.747220 0.040359 0.009814 Cl\n0.247220 0.959641 0.990186 Cl\n0.247220 0.459641 0.009814 Cl\n0.747220 0.540359 0.990186 Cl\n0.538503 0.715740 0.249597 Cl\n0.038503 0.284260 0.750403 Cl\n0.038503 0.784260 0.249597 Cl\n0.538503 0.215740 0.750403 Cl\n0.026931 0.295861 0.250793 Cl\n0.526931 0.704139 0.749207 Cl\n0.526931 0.204139 0.250793 Cl\n0.026931 0.795861 0.749207 Cl\n0.248417 0.458222 0.510244 Cl\n0.748417 0.541778 0.489756 Cl\n0.748417 0.041778 0.510244 Cl\n0.248417 0.958222 0.489756 Cl\n0.896507 0.147361 0.017323 O\n0.396507 0.852639 0.982677 O\n0.396507 0.352639 0.017323 O\n0.896507 0.647361 0.982677 O\n0.731523 0.005988 0.924058 O\n0.231523 0.994012 0.075942 O\n0.231523 0.494012 0.924058 O\n0.731523 0.505988 0.075942 O\n0.624092 0.120134 0.044397 O\n0.124092 0.879866 0.955603 O\n0.124092 0.379866 0.044397 O\n0.624092 0.620134 0.955603 O\n0.793733 0.918178 0.059599 O\n0.293733 0.081822 0.940401 O\n0.293733 0.581822 0.059599 O\n0.793733 0.418178 0.940401 O\n0.692086 0.614305 0.260341 O\n0.192086 0.385695 0.739659 O\n0.192086 0.885695 0.260341 O\n0.692086 0.114305 0.739659 O\n0.530294 0.755454 0.164141 O\n0.030294 0.244546 0.835859 O\n0.030294 0.744546 0.164141 O\n0.530294 0.255454 0.835859 O\n0.574067 0.835559 0.303163 O\n0.074067 0.164441 0.696837 O\n0.074067 0.664441 0.303163 O\n0.574067 0.335559 0.696837 O\n0.416069 0.627603 0.277868 O\n0.916069 0.372397 0.722132 O\n0.916069 0.872397 0.277868 O\n0.416069 0.127603 0.722132 O\n0.190558 0.382478 0.242949 O\n0.690558 0.617522 0.757051 O\n0.690558 0.117522 0.242949 O\n0.190558 0.882478 0.757051 O\n0.060088 0.164282 0.206666 O\n0.560088 0.835718 0.793334 O\n0.560088 0.335718 0.206666 O\n0.060088 0.664282 0.793334 O\n0.999834 0.275734 0.337224 O\n0.499834 0.724266 0.662776 O\n0.499834 0.224266 0.337224 O\n0.999834 0.775734 0.662776 O\n0.918028 0.386223 0.210349 O\n0.418028 0.613777 0.789651 O\n0.418028 0.113777 0.210349 O\n0.918028 0.886223 0.789651 O\n0.092613 0.362110 0.526095 O\n0.592613 0.637890 0.473905 O\n0.592613 0.137890 0.526095 O\n0.092613 0.862110 0.473905 O\n0.264978 0.472423 0.422760 O\n0.764978 0.527577 0.577240 O\n0.764978 0.027577 0.422760 O\n0.264978 0.972423 0.577240 O\n0.368335 0.380022 0.549437 O\n0.868335 0.619978 0.450563 O\n0.868335 0.119978 0.549437 O\n0.368335 0.880022 0.450563 O\n0.208966 0.591351 0.551806 O\n0.708966 0.408649 0.448194 O\n0.708966 0.908649 0.551806 O\n0.208966 0.091351 0.448194 O\n",
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"elements": [
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"formula_full": "H16 Cl16 O64",
"formula_reduced": "HClO4",
"formula_anonymous": "ABC4",
"energy": -452.60656432,
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"updated_at": "2021-11-28T01:39:22.246000Z",
"spacegroup": 29
},
{
"id": "mp-1520388",
"created_at": "2022-09-04T14:48:28.391273Z",
"structure_string": "Ba1 Ca1 Y1 Sb1 O6\n1.0\n-0.000000 -4.214495 -4.214495\n4.214495 -0.000000 -4.214495\n4.214495 -4.214495 -0.000000\nBa Ca Y Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 Sb\n0.763030 0.236970 0.236970 O\n0.236970 0.763030 0.763030 O\n0.763030 0.236970 0.763030 O\n0.236970 0.763030 0.236970 O\n0.763030 0.763030 0.236970 O\n0.236970 0.236970 0.763030 O\n",
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"formula_full": "Ba1 Ca1 Y1 Sb1 O6",
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"energy": -74.1372092,
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},
{
"id": "mp-1522142",
"created_at": "2022-09-04T14:48:24.668651Z",
"structure_string": "Sr1 Pr1 Zn1 Bi1 O6\n1.0\n0.000000 -4.118356 -4.118356\n4.118356 0.000000 -4.118356\n4.118356 -4.118356 0.000000\nSr Pr Zn Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Bi\n0.746261 0.253739 0.253739 O\n0.253739 0.746261 0.746261 O\n0.746261 0.253739 0.746261 O\n0.253739 0.746261 0.253739 O\n0.746261 0.746261 0.253739 O\n0.253739 0.253739 0.746261 O\n",
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],
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"density_atomic": 0.07158109677667615,
"volume": 139.70168732114735,
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"formula_full": "Sr1 Pr1 Zn1 Bi1 O6",
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{
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"structure_string": "La1 Mg14 B1 O16\n1.0\n8.751829 0.000000 -0.000000\n0.000000 8.793049 0.000000\n0.000000 0.000000 4.382590\nLa Mg B O\n1 14 1 16\ndirect\n-0.000000 -0.000000 0.000000 La\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.274009 0.500000 Mg\n-0.000000 0.725991 0.500000 Mg\n0.500000 0.255184 0.500000 Mg\n0.500000 0.744816 0.500000 Mg\n0.267411 -0.000000 0.500000 Mg\n0.248048 0.500000 0.500000 Mg\n0.732589 -0.000000 0.500000 Mg\n0.751952 0.500000 0.500000 Mg\n0.256141 0.264919 0.000000 Mg\n0.256141 0.735081 -0.000000 Mg\n0.743859 0.264919 0.000000 Mg\n0.743859 0.735081 -0.000000 Mg\n-0.000000 0.500000 0.000000 B\n0.270384 -0.000000 0.000000 O\n0.271146 0.500000 0.000000 O\n0.729616 -0.000000 -0.000000 O\n0.728854 0.500000 -0.000000 O\n0.248562 0.249294 0.500000 O\n0.248562 0.750706 0.500000 O\n0.751438 0.249294 0.500000 O\n0.751438 0.750706 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.259763 0.000000 O\n-0.000000 0.740237 -0.000000 O\n0.500000 0.249959 0.000000 O\n0.500000 0.750041 -0.000000 O\n",
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{
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"structure_string": "K4 Mn2 Te4\n1.0\n-3.503021 3.749835 7.153617\n3.503021 -3.749835 7.153617\n3.503021 3.749835 -7.153617\nK Mn Te\n4 2 4\ndirect\n0.465328 0.142646 0.322682 K\n0.534672 0.857354 0.677318 K\n0.180036 0.357354 0.822682 K\n0.819964 0.642646 0.177318 K\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.089823 0.892426 0.197398 Te\n0.910177 0.107574 0.802602 Te\n0.304972 0.607574 0.697398 Te\n0.695028 0.392426 0.302602 Te\n",
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],
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"volume": 375.8725195357742,
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"formula_full": "K4 Mn2 Te4",
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{
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"structure_string": "Cs3 Sb1 Cl6\n1.0\n0.000000 5.938787 5.938787\n5.938787 0.000000 5.938787\n5.938787 5.938787 0.000000\nCs Sb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Sb\n0.775409 0.224591 0.224591 Cl\n0.224591 0.224591 0.775409 Cl\n0.224591 0.775409 0.775409 Cl\n0.224591 0.775409 0.224591 Cl\n0.775409 0.224591 0.775409 Cl\n0.775409 0.775409 0.224591 Cl\n",
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"formula_full": "Cs3 Sb1 Cl6",
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{
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