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{
"id": "mp-761168",
"created_at": "2022-09-04T14:41:57.158538Z",
"structure_string": "Li4 V4 F24\n1.0\n10.452504 0.000000 0.000000\n0.000000 5.335098 0.000000\n0.000000 1.900311 10.192399\nLi V F\n4 4 24\ndirect\n0.323577 0.389785 0.120058 Li\n0.176423 0.389785 0.620058 Li\n0.823577 0.610215 0.379942 Li\n0.676423 0.610215 0.879942 Li\n0.647186 0.252867 0.198286 V\n0.852814 0.252867 0.698286 V\n0.147186 0.747133 0.301714 V\n0.352814 0.747133 0.801714 V\n0.087772 0.002757 0.372491 F\n0.791711 0.083400 0.253450 F\n0.573914 0.149459 0.353095 F\n0.412228 0.002757 0.872491 F\n0.708289 0.083400 0.753450 F\n0.720955 0.391425 0.038379 F\n0.926086 0.149459 0.853095 F\n0.499430 0.433714 0.143605 F\n0.208341 0.459752 0.245411 F\n0.779045 0.391425 0.538379 F\n0.708341 0.540248 0.254589 F\n0.000570 0.433714 0.643605 F\n0.999430 0.566286 0.356395 F\n0.291659 0.459752 0.745411 F\n0.220955 0.608575 0.461621 F\n0.791659 0.540248 0.754589 F\n0.500570 0.566286 0.856395 F\n0.073914 0.850541 0.146905 F\n0.279045 0.608575 0.961621 F\n0.291711 0.916600 0.246550 F\n0.587772 0.997243 0.127509 F\n0.426086 0.850541 0.646905 F\n0.208289 0.916600 0.746550 F\n0.912228 0.997243 0.627509 F\n",
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},
{
"id": "mp-2175",
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"structure_string": "Tl1 F1\n1.0\n0.000000 2.840732 2.840732\n2.840732 0.000000 2.840732\n2.840732 2.840732 0.000000\nTl F\n1 1\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 F\n",
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"updated_at": "2021-11-28T01:35:23.520000Z",
"spacegroup": 225
},
{
"id": "mp-1221286",
"created_at": "2022-09-04T14:41:51.141229Z",
"structure_string": "Na6 Mn4 B2 O12\n1.0\n0.358122 -0.083200 5.547664\n-5.185514 -2.082183 1.837366\n1.652883 -9.285751 0.128919\nNa Mn B O\n6 4 2 12\ndirect\n0.499925 0.000151 0.500018 Na\n0.500008 0.500097 0.500019 Na\n0.471521 0.653680 0.823746 Na\n0.471559 0.153653 0.823803 Na\n0.528378 0.846338 0.176223 Na\n0.528416 0.346364 0.176223 Na\n0.036464 0.913700 0.351154 Mn\n0.963370 0.086360 0.648713 Mn\n0.036552 0.413764 0.351241 Mn\n0.963530 0.586217 0.648658 Mn\n0.000156 0.499918 0.000097 B\n0.999939 0.999960 0.000047 B\n0.247753 0.131127 0.288992 O\n0.247811 0.631123 0.288991 O\n0.752195 0.368885 0.710935 O\n0.752183 0.868874 0.710936 O\n0.187770 0.797694 0.594758 O\n0.187768 0.297686 0.594753 O\n0.812223 0.702329 0.405203 O\n0.812241 0.202319 0.405196 O\n0.206086 0.930742 0.939084 O\n0.206193 0.430727 0.939088 O\n0.794087 0.569129 0.061119 O\n0.793873 0.069164 0.061001 O\n",
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],
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"formula_full": "Na6 Mn4 B2 O12",
"formula_reduced": "Na3Mn2BO6",
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"energy": -168.34160839,
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},
{
"id": "mp-1112309",
"created_at": "2022-09-04T14:41:48.604416Z",
"structure_string": "Cs1 K2 Sc1 Cl6\n1.0\n0.000000 5.732540 5.732540\n5.732540 0.000000 5.732540\n5.732540 5.732540 0.000000\nCs K Sc Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.782226 0.217774 0.217774 Cl\n0.217774 0.217774 0.782226 Cl\n0.217774 0.782226 0.782226 Cl\n0.217774 0.782226 0.217774 Cl\n0.782226 0.217774 0.782226 Cl\n0.782226 0.782226 0.217774 Cl\n",
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"formula_full": "Cs1 K2 Sc1 Cl6",
"formula_reduced": "CsK2ScCl6",
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},
{
"id": "mp-18906",
"created_at": "2022-09-04T14:42:01.495915Z",
"structure_string": "Cr4 P4 O16\n1.0\n4.740524 -0.021471 0.000000\n1.053497 8.713399 0.000000\n0.000000 0.000000 6.315424\nCr P O\n4 4 16\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.478309 0.173897 0.250000 P\n0.978309 0.673897 0.250000 P\n0.021691 0.326103 0.750000 P\n0.521691 0.826103 0.750000 P\n0.078226 0.143508 0.750000 O\n0.578226 0.643508 0.750000 O\n0.421774 0.356492 0.250000 O\n0.921774 0.856492 0.250000 O\n0.176148 0.110867 0.250000 O\n0.676148 0.610867 0.250000 O\n0.323852 0.389133 0.750000 O\n0.823852 0.889133 0.750000 O\n0.868344 0.377219 0.953202 O\n0.368344 0.877219 0.953202 O\n0.631656 0.122781 0.453202 O\n0.131656 0.622781 0.453202 O\n0.631656 0.122781 0.046798 O\n0.131656 0.622781 0.046798 O\n0.868344 0.377219 0.546798 O\n0.368344 0.877219 0.546798 O\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Cr-O-P",
"density": 3.7400383872845913,
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"formula_full": "Cr4 P4 O16",
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"energy": -201.34258728,
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"spacegroup": 63
},
{
"id": "mp-1202720",
"created_at": "2022-09-04T14:42:01.691528Z",
"structure_string": "Cs16 Te8 S24\n1.0\n13.043062 0.000000 0.000000\n0.000000 10.284824 0.000000\n0.000000 9.994769 14.541154\nCs Te S\n16 8 24\ndirect\n0.912385 0.696946 0.876692 Cs\n0.587615 0.696946 0.376692 Cs\n0.087615 0.303054 0.123308 Cs\n0.412385 0.303054 0.623308 Cs\n0.727570 0.877625 0.084022 Cs\n0.772430 0.877625 0.584022 Cs\n0.272430 0.122375 0.915978 Cs\n0.227570 0.122375 0.415978 Cs\n0.850939 0.380691 0.598807 Cs\n0.649061 0.380691 0.098807 Cs\n0.149061 0.619309 0.401193 Cs\n0.350939 0.619309 0.901193 Cs\n0.633865 0.331630 0.848555 Cs\n0.866135 0.331630 0.348555 Cs\n0.366135 0.668370 0.151445 Cs\n0.133865 0.668370 0.651445 Cs\n0.964246 0.294636 0.885269 Te\n0.535754 0.294636 0.385269 Te\n0.035754 0.705364 0.114731 Te\n0.464246 0.705364 0.614731 Te\n0.609653 0.949491 0.804477 Te\n0.890347 0.949491 0.304477 Te\n0.390347 0.050509 0.195523 Te\n0.109653 0.050509 0.695523 Te\n0.881985 0.502791 0.750967 S\n0.618015 0.502791 0.250967 S\n0.118015 0.497209 0.249033 S\n0.381985 0.497209 0.749033 S\n0.888876 0.578377 0.106186 S\n0.611124 0.578377 0.606186 S\n0.111124 0.421623 0.893814 S\n0.388876 0.421623 0.393814 S\n0.642017 0.250834 0.506616 S\n0.857983 0.250834 0.006616 S\n0.357983 0.749166 0.493384 S\n0.142017 0.749166 0.993384 S\n0.640196 0.697980 0.833643 S\n0.859804 0.697980 0.333643 S\n0.359804 0.302020 0.166357 S\n0.140196 0.302020 0.666357 S\n0.510000 0.900419 0.930396 S\n0.990000 0.900419 0.430396 S\n0.490000 0.099581 0.069604 S\n0.010000 0.099581 0.569604 S\n0.768409 0.036818 0.824870 S\n0.731591 0.036818 0.324870 S\n0.231591 0.963182 0.175130 S\n0.268409 0.963182 0.675130 S\n",
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{
"id": "mp-1245046",
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"structure_string": "Ga50 N50\n1.0\n11.806677 0.150982 0.163350\n0.140906 11.855036 0.383672\n0.154919 0.377080 11.333906\nGa N\n50 50\ndirect\n0.041534 0.939263 0.481230 Ga\n0.056324 0.837061 0.220810 Ga\n0.825067 0.847305 0.927531 Ga\n0.197640 0.909128 0.810701 Ga\n0.161938 0.094948 0.119524 Ga\n0.233552 0.520232 0.768753 Ga\n0.609301 0.773961 0.755092 Ga\n0.934969 0.080096 0.220971 Ga\n0.352993 0.163621 0.573464 Ga\n0.453314 0.094059 0.121688 Ga\n0.414573 0.893158 0.679498 Ga\n0.327621 0.074099 0.870432 Ga\n0.530192 0.338721 0.118665 Ga\n0.796407 0.340909 0.297092 Ga\n0.121392 0.209273 0.381156 Ga\n0.687058 0.054572 0.898212 Ga\n0.215208 0.007952 0.583229 Ga\n0.503320 0.510289 0.824087 Ga\n0.146839 0.754684 0.664518 Ga\n0.901912 0.190784 0.438058 Ga\n0.784632 0.927164 0.447919 Ga\n0.488413 0.399304 0.554908 Ga\n0.897980 0.539603 0.435781 Ga\n0.865973 0.143172 0.984496 Ga\n0.325768 0.307188 0.340563 Ga\n0.368676 0.752841 0.883885 Ga\n0.933339 0.590718 0.170352 Ga\n0.090462 0.374917 0.195573 Ga\n0.538084 0.886959 0.309547 Ga\n0.676250 0.150753 0.117616 Ga\n0.888541 0.350188 0.839489 Ga\n0.764820 0.225441 0.635181 Ga\n0.504166 0.085264 0.720363 Ga\n0.003693 0.711808 0.436522 Ga\n0.333903 0.883279 0.085860 Ga\n0.014892 0.511674 0.714969 Ga\n0.753840 0.531811 0.701761 Ga\n0.873012 0.766895 0.690346 Ga\n0.895158 0.628720 0.939968 Ga\n0.772700 0.797708 0.213690 Ga\n0.677301 0.428959 0.463618 Ga\n0.731387 0.403490 0.015675 Ga\n0.007557 0.953080 0.963039 Ga\n0.330853 0.315784 0.756804 Ga\n0.584648 0.892179 0.014399 Ga\n0.394367 0.675907 0.623996 Ga\n0.277541 0.841919 0.436723 Ga\n0.634023 0.693501 0.499130 Ga\n0.611364 0.306233 0.810293 Ga\n0.651459 0.658629 0.966497 Ga\n0.601632 0.168174 0.456913 N\n0.316234 0.348647 0.961987 N\n0.396923 0.049551 0.379876 N\n0.993289 0.799019 0.581033 N\n0.120435 0.818574 0.373309 N\n0.890421 0.610836 0.759500 N\n0.484123 0.380511 0.726975 N\n0.633160 0.605601 0.790616 N\n0.753669 0.021286 0.201124 N\n0.281010 0.557916 0.116174 N\n0.575393 0.388636 0.954175 N\n0.529480 0.771762 0.919603 N\n0.173243 0.519901 0.417586 N\n0.754467 0.557219 0.525741 N\n0.043408 0.286680 0.637271 N\n0.960787 0.025285 0.712413 N\n0.072117 0.188828 0.216412 N\n0.639216 0.561748 0.278130 N\n0.374682 0.307687 0.500650 N\n0.716474 0.795026 0.056061 N\n0.110407 0.729883 0.083448 N\n0.098062 0.751490 0.983938 N\n0.272183 0.315174 0.046334 N\n0.045819 0.975699 0.129554 N\n0.377055 0.672434 0.306103 N\n0.367157 0.607985 0.803027 N\n0.756380 0.363377 0.734467 N\n0.484435 0.927445 0.147353 N\n0.404605 0.588291 0.347327 N\n0.139778 0.522356 0.933905 N\n0.590328 0.553266 0.195383 N\n0.918676 0.024516 0.400313 N\n0.713447 0.945199 0.281326 N\n0.216270 0.516061 0.504597 N\n0.306818 0.061586 0.047009 N\n0.922636 0.740774 0.253912 N\n0.357533 0.593505 0.069310 N\n0.063021 0.480032 0.982257 N\n0.095908 0.179392 0.950305 N\n0.904099 0.466640 0.287380 N\n0.699381 0.310823 0.160311 N\n0.605504 0.154912 0.360162 N\n0.371575 0.110617 0.299533 N\n0.135890 0.261504 0.638615 N\n0.907915 0.103074 0.732057 N\n0.645121 0.154071 0.757640 N\n0.756660 0.842008 0.772728 N\n0.105997 0.248957 0.877326 N\n0.407762 0.357151 0.212163 N\n0.768028 0.555309 0.024300 N\n",
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{
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"structure_string": "Cd6 Cl4 O4\n1.0\n6.831396 0.000000 0.000000\n0.000000 6.546793 0.000000\n0.000000 2.980825 6.076808\nCd Cl O\n6 4 4\ndirect\n0.873166 0.411718 0.229671 Cd\n0.373166 0.588282 0.270329 Cd\n0.126834 0.588282 0.770329 Cd\n0.626834 0.411718 0.729671 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.635065 0.808612 0.935242 Cl\n0.135065 0.191388 0.564758 Cl\n0.864935 0.808612 0.435242 Cl\n0.364935 0.191388 0.064758 Cl\n0.612505 0.331430 0.436620 O\n0.112505 0.668570 0.063380 O\n0.387495 0.668570 0.563380 O\n0.887495 0.331430 0.936620 O\n",
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{
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