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{
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{
"id": "mp-1215397",
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"structure_string": "Zr4 Fe1 Se8\n1.0\n3.762690 6.271403 0.000000\n-3.762690 6.271403 0.000000\n0.000000 6.263623 6.517231\nZr Fe Se\n4 1 8\ndirect\n0.246158 0.246158 0.004961 Zr\n0.753842 0.753842 0.995039 Zr\n0.756943 0.243057 0.500000 Zr\n0.243057 0.756943 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.287070 0.287070 0.667453 Se\n0.787346 0.787346 0.666680 Se\n0.283903 0.785986 0.165868 Se\n0.785986 0.283903 0.165868 Se\n0.214014 0.716097 0.834132 Se\n0.716097 0.214014 0.834132 Se\n0.212654 0.212654 0.333320 Se\n0.712930 0.712930 0.332547 Se\n",
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{
"id": "mp-1215366",
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"formula_full": "Zr4 Fe1 Ni1",
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"updated_at": "2021-11-28T01:37:30.349000Z",
"spacegroup": 97
},
{
"id": "mp-1215368",
"created_at": "2022-09-04T14:43:05.951065Z",
"structure_string": "Zr4 Fe1 Co1\n1.0\n-3.144305 3.144305 2.830239\n3.144305 -3.144305 2.830239\n3.144305 3.144305 -2.830239\nZr Fe Co\n4 1 1\ndirect\n0.927640 0.427640 0.855279 Zr\n0.572360 0.072360 0.144721 Zr\n0.072360 0.927640 0.500000 Zr\n0.427640 0.572360 0.500000 Zr\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Co\n",
"nsites": 6,
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"elements": [
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"updated_at": "2021-11-28T01:35:56.017000Z",
"spacegroup": 97
},
{
"id": "mp-1100812",
"created_at": "2022-09-04T14:43:57.112159Z",
"structure_string": "Zr8 Fe2 Bi2 Pb8 O30\n1.0\n14.659715 5.103648 0.000000\n-14.659715 5.103648 0.000000\n0.000000 3.374172 4.892031\nZr Fe Bi Pb O\n8 2 2 8 30\ndirect\n0.374936 0.476481 0.670814 Zr\n0.273985 0.574414 0.165379 Zr\n0.977336 0.875158 0.671398 Zr\n0.875158 0.977336 0.171398 Zr\n0.574414 0.273985 0.665379 Zr\n0.476481 0.374936 0.170814 Zr\n0.075413 0.773627 0.166099 Zr\n0.773627 0.075413 0.666099 Zr\n0.174017 0.674735 0.684125 Fe\n0.674735 0.174017 0.184125 Fe\n0.389910 0.888214 0.040825 Bi\n0.888214 0.389910 0.540825 Bi\n0.000051 0.310967 0.982751 Pb\n0.606081 0.705307 0.984287 Pb\n0.495868 0.805132 0.480770 Pb\n0.204164 0.104566 0.986198 Pb\n0.104566 0.204164 0.486198 Pb\n0.805132 0.495868 0.980770 Pb\n0.705307 0.606081 0.484287 Pb\n0.310967 0.000051 0.482751 Pb\n0.365672 0.574927 0.377551 O\n0.809584 0.025904 0.381286 O\n0.373661 0.569094 0.878653 O\n0.966627 0.972600 0.376782 O\n0.041744 0.325383 0.381366 O\n0.411133 0.425870 0.376198 O\n0.822845 0.011216 0.878788 O\n0.972600 0.966627 0.876782 O\n0.569094 0.373661 0.378653 O\n0.123713 0.244077 0.876900 O\n0.644363 0.723260 0.377062 O\n0.011216 0.822845 0.378788 O\n0.425870 0.411133 0.876198 O\n0.574927 0.365672 0.877551 O\n0.178150 0.779769 0.367364 O\n0.723260 0.644363 0.877062 O\n0.244077 0.123713 0.376900 O\n0.613419 0.225641 0.365477 O\n0.025904 0.809584 0.881286 O\n0.179348 0.768549 0.871075 O\n0.768549 0.179348 0.371075 O\n0.325383 0.041744 0.881366 O\n0.848695 0.518437 0.386940 O\n0.214592 0.634836 0.365696 O\n0.634836 0.214592 0.865696 O\n0.779769 0.178150 0.867364 O\n0.929945 0.451583 0.853713 O\n0.451583 0.929945 0.353713 O\n0.225641 0.613419 0.865477 O\n0.518437 0.848695 0.886940 O\n",
"nsites": 50,
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"elements": [
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],
"chemical_system": "Bi-Fe-O-Pb-Zr",
"density": 7.705882423165869,
"density_atomic": 0.06830375310823701,
"volume": 732.0241966904497,
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"formula_full": "Zr8 Fe2 Bi2 Pb8 O30",
"formula_reduced": "Zr4FeBiPb4O15",
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"energy": -401.3114957,
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"updated_at": "2021-11-28T01:36:21.186000Z",
"spacegroup": 9
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{
"id": "mp-17435",
"created_at": "2022-09-04T14:39:57.993196Z",
"structure_string": "Zr8 Fe8 Si14\n1.0\n-6.540509 6.540509 2.522583\n6.540509 -6.540509 2.522583\n6.540509 6.540509 -2.522583\nZr Fe Si\n8 8 14\ndirect\n0.696459 0.500000 0.196459 Zr\n0.500000 0.696459 0.196459 Zr\n0.500000 0.303541 0.803541 Zr\n0.303541 0.500000 0.803541 Zr\n0.861937 0.861937 0.723875 Zr\n0.138063 0.861937 0.000000 Zr\n0.861937 0.138063 0.000000 Zr\n0.138063 0.138063 0.276125 Zr\n0.102155 0.897845 0.500000 Fe\n0.897845 0.397845 0.795690 Fe\n0.602155 0.102155 0.204310 Fe\n0.102155 0.602155 0.204310 Fe\n0.602155 0.397845 0.500000 Fe\n0.397845 0.897845 0.795690 Fe\n0.897845 0.102155 0.500000 Fe\n0.397845 0.602155 0.500000 Fe\n0.749918 0.749918 0.000000 Si\n0.250082 0.250082 0.000000 Si\n0.091226 0.500000 0.591226 Si\n0.500000 0.091226 0.591226 Si\n0.500000 0.908774 0.408774 Si\n0.908774 0.500000 0.408774 Si\n0.699553 0.000000 0.699553 Si\n0.000000 0.699553 0.699553 Si\n0.710468 0.710468 0.420936 Si\n0.289532 0.710468 0.000000 Si\n0.300447 0.000000 0.300447 Si\n0.710468 0.289532 0.000000 Si\n0.289532 0.289532 0.579064 Si\n0.000000 0.300447 0.300447 Si\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Fe-Si-Zr",
"density": 6.038801598732182,
"density_atomic": 0.06950126407822982,
"volume": 431.64682539057634,
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"formula_full": "Zr8 Fe8 Si14",
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"spacegroup": 139
},
{
"id": "mp-1193097",
"created_at": "2022-09-04T14:44:42.721840Z",
"structure_string": "Zr16 Fe8 N4\n1.0\n0.000000 6.103196 6.103196\n6.103196 0.000000 6.103196\n6.103196 6.103196 0.000000\nZr Fe N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.814695 0.814695 0.185305 Zr\n0.185305 0.185305 0.814695 Zr\n0.814695 0.185305 0.814695 Zr\n0.185305 0.814695 0.185305 Zr\n0.185305 0.814695 0.814695 Zr\n0.814695 0.185305 0.185305 Zr\n0.435305 0.435305 0.064695 Zr\n0.064695 0.064695 0.435305 Zr\n0.435305 0.064695 0.435305 Zr\n0.064695 0.435305 0.064695 Zr\n0.064695 0.435305 0.435305 Zr\n0.435305 0.064695 0.064695 Zr\n0.752463 0.415846 0.415846 Fe\n0.415846 0.752463 0.415846 Fe\n0.415846 0.415846 0.752463 Fe\n0.415846 0.415846 0.415846 Fe\n0.497537 0.834154 0.834154 Fe\n0.834154 0.497537 0.834154 Fe\n0.834154 0.834154 0.497537 Fe\n0.834154 0.834154 0.834154 Fe\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
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{
"id": "mp-644763",
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"structure_string": "Zr16 Fe8 H8 O4\n1.0\n0.000000 6.342840 6.342840\n6.342840 0.000000 6.342840\n6.342840 6.342840 0.000000\nZr Fe H O\n16 8 8 4\ndirect\n0.689527 0.689527 0.310473 Zr\n0.310473 0.310473 0.689527 Zr\n0.689527 0.310473 0.689527 Zr\n0.310473 0.689527 0.310473 Zr\n0.310473 0.689527 0.689527 Zr\n0.689527 0.310473 0.310473 Zr\n0.560473 0.560473 0.939527 Zr\n0.939527 0.939527 0.560473 Zr\n0.560473 0.939527 0.560473 Zr\n0.939527 0.560473 0.939527 Zr\n0.939527 0.560473 0.560473 Zr\n0.560473 0.939527 0.939527 Zr\n0.625000 0.125000 0.125000 Zr\n0.125000 0.625000 0.125000 Zr\n0.125000 0.125000 0.625000 Zr\n0.125000 0.125000 0.125000 Zr\n0.009254 0.330249 0.330249 Fe\n0.330249 0.009254 0.330249 Fe\n0.330249 0.330249 0.009254 Fe\n0.330249 0.330249 0.330249 Fe\n0.240746 0.919751 0.919751 Fe\n0.919751 0.240746 0.919751 Fe\n0.919751 0.919751 0.240746 Fe\n0.919751 0.919751 0.919751 Fe\n0.746107 0.417964 0.417964 H\n0.417964 0.746107 0.417964 H\n0.417964 0.417964 0.746107 H\n0.417964 0.417964 0.417964 H\n0.503893 0.832036 0.832036 H\n0.832036 0.503893 0.832036 H\n0.832036 0.832036 0.503893 H\n0.832036 0.832036 0.832036 H\n0.125000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.625000 0.625000 0.625000 O\n",
"nsites": 36,
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"formula_full": "Zr16 Fe8 H8 O4",
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"updated_at": "2021-11-28T01:34:40.538000Z",
"spacegroup": 227
},
{
"id": "mp-1207484",
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"structure_string": "Zr8 Fe2\n1.0\n-4.867696 -4.867696 0.000000\n-4.867696 0.000000 -4.867696\n0.000000 -4.867696 -4.867696\nZr Fe\n8 2\ndirect\n0.611199 0.611199 0.611199 Zr\n0.166404 0.611199 0.611199 Zr\n0.611199 0.166404 0.611199 Zr\n0.583596 0.138801 0.138801 Zr\n0.138801 0.138801 0.138801 Zr\n0.611199 0.611199 0.166404 Zr\n0.138801 0.583596 0.138801 Zr\n0.138801 0.138801 0.583596 Zr\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Fe\n",
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"formula_full": "Zr8 Fe2",
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},
{
"id": "mp-1195070",
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"structure_string": "Zr16 Cu4 Sb28\n1.0\n11.290148 0.000000 0.000000\n0.000000 11.290148 0.000000\n0.000000 0.000000 8.772933\nZr Cu Sb\n16 4 28\ndirect\n0.500000 0.500000 0.301278 Zr\n0.000000 0.000000 0.301278 Zr\n0.745741 0.245741 0.293307 Zr\n0.254259 0.754259 0.293307 Zr\n0.245741 0.254259 0.293307 Zr\n0.754259 0.745741 0.293307 Zr\n0.000000 0.500000 0.284848 Zr\n0.500000 0.000000 0.284848 Zr\n0.004926 0.248797 0.820390 Zr\n0.995074 0.751203 0.820390 Zr\n0.504926 0.251203 0.820390 Zr\n0.495074 0.748797 0.820390 Zr\n0.751203 0.004926 0.820390 Zr\n0.248797 0.995074 0.820390 Zr\n0.748797 0.504926 0.820390 Zr\n0.251203 0.495074 0.820390 Zr\n0.874119 0.374119 0.552089 Cu\n0.125881 0.625881 0.552089 Cu\n0.374119 0.125881 0.552089 Cu\n0.625881 0.874119 0.552089 Cu\n0.000000 0.500000 0.933094 Sb\n0.500000 0.000000 0.933094 Sb\n0.500000 0.500000 0.947097 Sb\n0.000000 0.000000 0.947097 Sb\n0.253156 0.246844 0.942003 Sb\n0.746844 0.753156 0.942003 Sb\n0.753156 0.253156 0.942003 Sb\n0.246844 0.746844 0.942003 Sb\n0.108047 0.391953 0.557889 Sb\n0.891953 0.608047 0.557889 Sb\n0.608047 0.108047 0.557889 Sb\n0.391953 0.891953 0.557889 Sb\n0.497182 0.250846 0.174884 Sb\n0.502818 0.749154 0.174884 Sb\n0.997182 0.249154 0.174884 Sb\n0.002818 0.750846 0.174884 Sb\n0.749154 0.497182 0.174884 Sb\n0.250846 0.502818 0.174884 Sb\n0.750846 0.997182 0.174884 Sb\n0.249154 0.002818 0.174884 Sb\n0.642780 0.375160 0.556852 Sb\n0.357220 0.624840 0.556852 Sb\n0.142780 0.124840 0.556852 Sb\n0.857220 0.875160 0.556852 Sb\n0.624840 0.642780 0.556852 Sb\n0.375160 0.357220 0.556852 Sb\n0.875160 0.142780 0.556852 Sb\n0.124840 0.857220 0.556852 Sb\n",
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