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{
"id": "mp-752893",
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{
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{
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"created_at": "2022-09-04T14:39:34.196384Z",
"structure_string": "Nb2 Ni22 B8 O40\n1.0\n3.095174 5.289322 0.000000\n-3.095174 5.289322 0.000000\n0.000000 4.409169 21.375450\nNb Ni B O\n2 22 8 40\ndirect\n0.720265 0.279735 0.750000 Nb\n0.279735 0.720265 0.250000 Nb\n0.575695 0.206538 0.608953 Ni\n0.424305 0.793462 0.391047 Ni\n0.793462 0.424305 0.891047 Ni\n0.206538 0.575695 0.108953 Ni\n0.681073 0.817220 0.749649 Ni\n0.318927 0.182780 0.250351 Ni\n0.182780 0.318927 0.750351 Ni\n0.817220 0.681073 0.249649 Ni\n0.796853 0.917366 0.893354 Ni\n0.203147 0.082634 0.106646 Ni\n0.082634 0.203147 0.606646 Ni\n0.917366 0.796853 0.393354 Ni\n0.496452 0.751834 0.999319 Ni\n0.503548 0.248166 0.000681 Ni\n0.248166 0.503548 0.500681 Ni\n0.751834 0.496452 0.499319 Ni\n0.192922 0.807078 0.750000 Ni\n0.807078 0.192922 0.250000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.304061 0.931886 0.867985 B\n0.695939 0.068114 0.132015 B\n0.068114 0.695939 0.632015 B\n0.931886 0.304061 0.367985 B\n0.569308 0.693809 0.630051 B\n0.430692 0.306191 0.369949 B\n0.306191 0.430692 0.869949 B\n0.693809 0.569308 0.130051 B\n0.468585 0.934237 0.600242 O\n0.531415 0.065763 0.399758 O\n0.065763 0.531415 0.899758 O\n0.934237 0.468585 0.100242 O\n0.515807 0.805842 0.900153 O\n0.484193 0.194158 0.099847 O\n0.194158 0.484193 0.599847 O\n0.805842 0.515807 0.400153 O\n0.833476 0.961957 0.800252 O\n0.166524 0.038043 0.199748 O\n0.038043 0.166524 0.699748 O\n0.961957 0.833476 0.300252 O\n0.935193 0.966836 0.100253 O\n0.064807 0.033164 0.899747 O\n0.033164 0.064807 0.399747 O\n0.966836 0.935193 0.600253 O\n0.333323 0.958002 0.801994 O\n0.666677 0.041998 0.198006 O\n0.041998 0.666677 0.698006 O\n0.958002 0.333323 0.301994 O\n0.543666 0.658844 0.696512 O\n0.456334 0.341156 0.303488 O\n0.341156 0.456334 0.803488 O\n0.658844 0.543666 0.196512 O\n0.614529 0.243455 0.514246 O\n0.385471 0.756545 0.485754 O\n0.756545 0.385471 0.985754 O\n0.243455 0.614529 0.014246 O\n0.517936 0.302350 0.901516 O\n0.482064 0.697650 0.098484 O\n0.697650 0.482064 0.598484 O\n0.302350 0.517936 0.401516 O\n0.536163 0.184398 0.703361 O\n0.463837 0.815602 0.296639 O\n0.815602 0.463837 0.796639 O\n0.184398 0.536163 0.203361 O\n0.757331 0.876668 0.986829 O\n0.242669 0.123332 0.013171 O\n0.123332 0.242669 0.513171 O\n0.876668 0.757331 0.486829 O\n",
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"volume": 699.890884328936,
"volume_molar": 5.853946419541292,
"formula_full": "Nb2 Ni22 B8 O40",
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"energy": -532.75568076,
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"spacegroup": 15
},
{
"id": "mp-34910",
"created_at": "2022-09-04T14:39:34.199677Z",
"structure_string": "Nd4 Sn4 O14\n1.0\n0.000000 5.366996 5.366996\n5.366996 0.000000 5.366996\n5.366996 5.366996 0.000000\nNd Sn O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Nd\n0.625000 0.625000 0.625000 Nd\n0.625000 0.625000 0.125000 Nd\n0.125000 0.625000 0.625000 Nd\n0.625000 0.125000 0.125000 Sn\n0.125000 0.125000 0.625000 Sn\n0.125000 0.125000 0.125000 Sn\n0.125000 0.625000 0.125000 Sn\n0.491616 0.008384 0.008384 O\n0.491616 0.008384 0.491616 O\n0.008384 0.008384 0.491616 O\n0.250000 0.250000 0.250000 O\n0.491616 0.491616 0.008384 O\n0.241616 0.758384 0.758384 O\n0.241616 0.758384 0.241616 O\n0.008384 0.491616 0.008384 O\n0.008384 0.491616 0.491616 O\n0.758384 0.758384 0.241616 O\n0.241616 0.241616 0.758384 O\n0.000000 0.000000 0.000000 O\n0.758384 0.241616 0.758384 O\n0.758384 0.241616 0.241616 O\n",
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"formula_full": "Nd4 Sn4 O14",
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{
"id": "mp-1183352",
"created_at": "2022-09-04T14:39:34.201257Z",
"structure_string": "Ba3 Nd1\n1.0\n-2.961250 2.961250 6.029876\n2.961250 -2.961250 6.029876\n2.961250 2.961250 -6.029876\nBa Nd\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Nd\n",
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{
"id": "mp-752445",
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"structure_string": "Ti4 V8 O28\n1.0\n8.737463 0.000000 0.000000\n0.000000 8.737463 0.000000\n0.000000 0.000000 8.737463\nTi V O\n4 8 28\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.117917 0.882083 0.382083 V\n0.117917 0.617917 0.882083 V\n0.382083 0.382083 0.382083 V\n0.382083 0.117917 0.882083 V\n0.617917 0.617917 0.617917 V\n0.617917 0.882083 0.117917 V\n0.882083 0.117917 0.617917 V\n0.882083 0.382083 0.117917 V\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.063206 0.694815 0.408645 O\n0.063206 0.805185 0.908645 O\n0.091355 0.563206 0.694815 O\n0.091355 0.936794 0.194815 O\n0.194815 0.091355 0.936794 O\n0.194815 0.408645 0.436794 O\n0.305185 0.591355 0.936794 O\n0.305185 0.908645 0.436794 O\n0.408645 0.063206 0.694815 O\n0.408645 0.436794 0.194815 O\n0.436794 0.305185 0.908645 O\n0.436794 0.194815 0.408645 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.563206 0.694815 0.091355 O\n0.563206 0.805185 0.591355 O\n0.591355 0.563206 0.805185 O\n0.591355 0.936794 0.305185 O\n0.694815 0.091355 0.563206 O\n0.694815 0.408645 0.063206 O\n0.805185 0.591355 0.563206 O\n0.805185 0.908645 0.063206 O\n0.908645 0.063206 0.805185 O\n0.908645 0.436794 0.305185 O\n0.936794 0.194815 0.091355 O\n0.936794 0.305185 0.591355 O\n",
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{
"id": "mp-746793",
"created_at": "2022-09-04T14:39:34.221763Z",
"structure_string": "K2 Mn7 H18 C18 O40\n1.0\n6.730293 0.058596 -2.362025\n-7.417134 10.267333 -1.679761\n-0.166194 -0.084617 15.990069\nK Mn H C O\n2 7 18 18 40\ndirect\n0.373493 0.461878 0.833256 K\n0.626507 0.538122 0.166744 K\n0.000000 0.500000 0.000000 Mn\n0.541033 0.799049 0.572733 Mn\n0.458967 0.200951 0.427267 Mn\n0.814074 0.751250 0.765362 Mn\n0.185926 0.248750 0.234638 Mn\n0.928452 0.045828 0.789291 Mn\n0.071548 0.954172 0.210709 Mn\n0.172935 0.681145 0.814856 H\n0.827065 0.318855 0.185144 H\n0.898834 0.211415 0.940920 H\n0.101166 0.788585 0.059080 H\n0.640090 0.861310 0.950370 H\n0.359910 0.138690 0.049630 H\n0.528732 0.067968 0.918561 H\n0.471268 0.932032 0.081439 H\n0.018651 0.128567 0.560165 H\n0.981349 0.871433 0.439835 H\n0.293236 0.993218 0.663869 H\n0.706764 0.006782 0.336131 H\n0.073518 0.481899 0.605150 H\n0.926482 0.518101 0.394850 H\n0.903196 0.642651 0.549255 H\n0.096804 0.357349 0.450745 H\n0.525410 0.749549 0.375167 H\n0.474590 0.250451 0.624833 H\n0.067010 0.641757 0.853495 C\n0.932990 0.358243 0.146505 C\n0.050531 0.278793 0.928471 C\n0.949469 0.721207 0.071529 C\n0.723543 0.874307 0.902276 C\n0.276457 0.125693 0.097724 C\n0.328034 0.016328 0.877382 C\n0.671966 0.983672 0.122618 C\n0.936210 0.067944 0.598132 C\n0.063790 0.932056 0.401868 C\n0.429216 0.973032 0.667289 C\n0.570784 0.026968 0.332711 C\n0.258639 0.566294 0.623304 C\n0.741361 0.433706 0.376696 C\n0.829812 0.680471 0.585220 C\n0.170188 0.319529 0.414780 C\n0.334952 0.708958 0.362060 C\n0.665048 0.291042 0.637940 C\n0.146158 0.602953 0.915810 O\n0.853842 0.397047 0.084190 O\n0.166021 0.399727 0.968686 O\n0.833979 0.600273 0.031314 O\n0.731211 0.389575 0.900639 O\n0.268789 0.610425 0.099361 O\n0.875092 0.640201 0.831923 O\n0.124908 0.359799 0.168077 O\n0.108586 0.231670 0.874373 O\n0.891414 0.768330 0.125627 O\n0.763715 0.866017 0.708213 O\n0.236285 0.133983 0.291787 O\n0.690065 0.771300 0.857452 O\n0.309935 0.228700 0.142548 O\n0.194943 0.899557 0.867752 O\n0.805057 0.100443 0.132248 O\n0.440076 0.575995 0.684250 O\n0.559924 0.424005 0.315750 O\n0.919425 0.704244 0.674810 O\n0.080575 0.295756 0.325190 O\n0.836684 0.984317 0.897576 O\n0.163316 0.015683 0.102424 O\n0.260837 0.084727 0.845676 O\n0.739163 0.915273 0.154324 O\n0.007701 0.124286 0.684352 O\n0.992299 0.875714 0.315648 O\n0.623967 0.038563 0.746941 O\n0.376033 0.961437 0.253059 O\n0.778599 0.947362 0.546528 O\n0.221401 0.052638 0.453472 O\n0.372022 0.890387 0.593772 O\n0.627978 0.109613 0.406228 O\n0.260363 0.641754 0.578371 O\n0.739637 0.358246 0.421629 O\n0.672679 0.695451 0.534101 O\n0.327321 0.304549 0.465899 O\n0.303917 0.725080 0.437736 O\n0.696083 0.274920 0.562264 O\n0.161255 0.651302 0.280493 O\n0.838745 0.348698 0.719507 O\n",
"nsites": 85,
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{
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}