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{
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{
"id": "mp-1028036",
"created_at": "2022-09-04T14:39:05.269686Z",
"structure_string": "Y1 Mg14 V1\n1.0\n6.454311 -0.000000 -0.000000\n-3.227155 5.589597 0.000000\n0.000000 0.000000 10.256335\nY Mg V\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.178161 0.839080 0.125000 Mg\n0.165715 0.832857 0.625000 Mg\n0.660920 0.321839 0.125000 Mg\n0.667143 0.334285 0.625000 Mg\n0.660920 0.839080 0.125000 Mg\n0.667143 0.832857 0.625000 Mg\n0.331712 0.168288 0.386071 Mg\n0.331712 0.168288 0.863929 Mg\n0.331712 0.663424 0.386071 Mg\n0.331712 0.663424 0.863929 Mg\n0.836576 0.168288 0.386071 Mg\n0.836576 0.168288 0.863929 Mg\n0.833333 0.666667 0.368446 Mg\n0.833333 0.666667 0.881554 Mg\n0.166667 0.333333 0.625000 V\n",
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"spacegroup": 187
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{
"id": "mp-1187863",
"created_at": "2022-09-04T14:39:05.280043Z",
"structure_string": "Y1 Tm1 Zn2\n1.0\n0.000000 3.559302 3.559302\n3.559302 0.000000 3.559302\n3.559302 3.559302 0.000000\nY Tm Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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],
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"formula_reduced": "YTmZn2",
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"spacegroup": 225
},
{
"id": "mp-1265479",
"created_at": "2022-09-04T14:39:05.280379Z",
"structure_string": "Ba6 Yb6 Al13 Si11 N29 O13\n1.0\n6.351894 0.043373 0.022577\n-3.139148 5.365526 0.018799\n-0.027209 -0.157667 30.639498\nBa Yb Al Si N O\n6 6 13 11 29 13\ndirect\n0.343045 0.644552 0.039196 Ba\n0.310288 0.659286 0.708799 Ba\n0.327699 0.652907 0.393785 Ba\n0.673210 0.347880 0.553634 Ba\n0.674084 0.372915 0.877730 Ba\n0.690643 0.322101 0.217528 Ba\n0.388371 0.638157 0.272377 Yb\n0.395007 0.761420 0.922827 Yb\n0.336815 0.672676 0.568551 Yb\n0.688137 0.326244 0.104821 Yb\n0.667750 0.331410 0.445247 Yb\n0.661044 0.334646 0.766581 Yb\n0.138154 0.814056 0.809381 Al\n0.129782 0.802779 0.484879 Al\n0.003562 0.993230 0.067642 Al\n0.185323 0.325597 0.483383 Al\n0.314290 0.200694 0.642135 Al\n0.334944 0.170837 0.317637 Al\n0.339811 0.184123 0.975812 Al\n0.848551 0.668542 0.318077 Al\n0.877880 0.694661 0.642342 Al\n0.854881 0.686010 0.974957 Al\n0.824965 0.135115 0.315739 Al\n0.783924 0.125867 0.645107 Al\n0.829055 0.159532 0.978518 Al\n0.160421 0.797201 0.147459 Si\n0.037977 0.022727 0.231780 Si\n0.986034 0.986284 0.404867 Si\n0.980241 0.002327 0.565745 Si\n0.975536 0.996814 0.731711 Si\n0.991920 0.013038 0.892499 Si\n0.183074 0.347631 0.808545 Si\n0.219125 0.337387 0.147705 Si\n0.632097 0.867801 0.805642 Si\n0.657522 0.865459 0.480375 Si\n0.625478 0.832517 0.140844 Si\n0.053059 0.012402 0.174025 N\n0.252675 0.056113 0.918887 N\n0.284501 0.219964 0.259885 N\n0.237181 0.257239 0.584777 N\n0.550757 0.524894 0.653965 N\n0.521010 0.523332 0.971141 N\n0.528425 0.535090 0.157710 N\n0.495399 0.549898 0.816247 N\n0.516221 0.550629 0.487966 N\n0.741388 0.988105 0.425024 N\n0.729024 0.960648 0.091938 N\n0.723163 0.979338 0.753022 N\n0.462858 0.969746 0.158286 N\n0.462634 0.977472 0.493746 N\n0.463290 0.997844 0.820960 N\n0.025151 0.776028 0.918790 N\n0.823043 0.753952 0.259564 N\n0.040255 0.781633 0.587017 N\n0.047759 0.479796 0.157904 N\n0.006704 0.475069 0.814529 N\n0.006687 0.473665 0.491677 N\n0.808012 0.085588 0.919648 N\n0.772727 0.984817 0.258242 N\n0.725173 0.976383 0.589720 N\n0.994266 0.017274 0.834217 N\n0.017771 0.014944 0.006384 N\n0.006491 0.997149 0.345080 N\n0.969851 0.986896 0.505794 N\n0.002191 0.018021 0.674497 N\n0.052470 0.763233 0.095936 O\n0.994920 0.738186 0.421234 O\n0.009327 0.769197 0.752485 O\n0.981774 0.471564 0.313528 O\n0.948089 0.453296 0.654714 O\n0.950232 0.475046 0.995349 O\n0.247238 0.260015 0.095740 O\n0.240309 0.222491 0.424450 O\n0.216271 0.245949 0.756573 O\n0.503476 0.012077 0.325243 O\n0.477540 0.047202 0.658887 O\n0.507176 0.028822 0.990633 O\n0.532871 0.494574 0.331924 O\n",
"nsites": 78,
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"elements": [
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"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 4.967009106633248,
"density_atomic": 0.07439642762632802,
"volume": 1048.4374383105019,
"volume_molar": 8.094663886614947,
"formula_full": "Ba6 Yb6 Al13 Si11 N29 O13",
"formula_reduced": "Ba6Yb6Al13Si11N29O13",
"formula_anonymous": "A6B6C11D13E13F29",
"energy": -572.71723087,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.960000Z",
"spacegroup": 1
},
{
"id": "mp-545847",
"created_at": "2022-09-04T14:39:05.281846Z",
"structure_string": "Lu1 Bi2 Br1 O4\n1.0\n3.877089 0.000000 0.000000\n0.000000 3.877089 0.000000\n0.000000 0.000000 9.276291\nLu Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.732670 Bi\n0.500000 0.500000 0.267330 Bi\n0.000000 0.000000 0.500000 Br\n0.500000 0.000000 0.855526 O\n0.000000 0.500000 0.855526 O\n0.500000 0.000000 0.144474 O\n0.000000 0.500000 0.144474 O\n",
"nsites": 8,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Bi-Br-Lu-O",
"density": 8.774656788566745,
"density_atomic": 0.057372540585052256,
"volume": 139.43952836009333,
"volume_molar": 10.496555841156175,
"formula_full": "Lu1 Bi2 Br1 O4",
"formula_reduced": "LuBi2BrO4",
"formula_anonymous": "ABC2D4",
"energy": -53.156874720000005,
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"updated_at": "2021-11-28T01:34:42.361000Z",
"spacegroup": 123
},
{
"id": "mp-720286",
"created_at": "2022-09-04T14:39:05.286564Z",
"structure_string": "Fe12 P8 H24 O44\n1.0\n7.067765 0.000000 0.000000\n0.000000 10.171330 0.000000\n0.000000 0.000000 11.598422\nFe P H O\n12 8 24 44\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.453573 0.027547 0.633940 Fe\n0.953573 0.472453 0.866060 Fe\n0.546427 0.472453 0.133940 Fe\n0.046427 0.027547 0.366060 Fe\n0.546427 0.972453 0.366060 Fe\n0.046427 0.527547 0.133940 Fe\n0.453573 0.527547 0.866060 Fe\n0.953573 0.972453 0.633940 Fe\n0.387244 0.240005 0.394392 P\n0.887244 0.259995 0.105608 P\n0.612756 0.259995 0.894392 P\n0.112756 0.240005 0.605608 P\n0.612756 0.759995 0.605608 P\n0.112756 0.740005 0.894392 P\n0.387244 0.740005 0.105608 P\n0.887244 0.759995 0.394392 P\n0.503428 0.679546 0.197820 H\n0.003428 0.820454 0.302180 H\n0.496572 0.820454 0.697820 H\n0.996572 0.679546 0.802180 H\n0.496572 0.320454 0.802180 H\n0.996572 0.179546 0.697820 H\n0.503428 0.179546 0.302180 H\n0.003428 0.320454 0.197820 H\n0.249444 0.175833 0.235759 H\n0.749444 0.324167 0.264241 H\n0.750556 0.324167 0.735759 H\n0.250556 0.175833 0.764241 H\n0.750556 0.824167 0.764241 H\n0.250556 0.675833 0.735759 H\n0.249444 0.675833 0.264241 H\n0.749444 0.824167 0.235759 H\n0.375020 0.208022 0.070791 H\n0.875020 0.291978 0.429209 H\n0.624980 0.291978 0.570791 H\n0.124980 0.208022 0.929209 H\n0.624980 0.791978 0.929209 H\n0.124980 0.708022 0.570791 H\n0.375020 0.708022 0.429209 H\n0.875020 0.791978 0.070791 H\n0.199983 0.206117 0.313413 O\n0.699983 0.293883 0.186587 O\n0.800017 0.293883 0.813413 O\n0.300017 0.206117 0.686587 O\n0.800017 0.793883 0.686587 O\n0.300017 0.706117 0.813413 O\n0.199983 0.706117 0.186587 O\n0.699983 0.793883 0.313413 O\n0.461239 0.127805 0.479648 O\n0.961239 0.372195 0.020352 O\n0.538761 0.372195 0.979648 O\n0.038761 0.127805 0.520352 O\n0.538761 0.872195 0.520352 O\n0.038761 0.627805 0.979648 O\n0.461239 0.627805 0.020352 O\n0.961239 0.872195 0.479648 O\n0.495318 0.372098 0.373611 O\n0.995318 0.127902 0.126389 O\n0.504682 0.127902 0.873611 O\n0.004682 0.372098 0.626389 O\n0.504682 0.627902 0.626389 O\n0.004682 0.872098 0.873611 O\n0.495318 0.872098 0.126389 O\n0.995318 0.627902 0.373611 O\n0.379300 0.118629 0.103576 O\n0.879300 0.381371 0.396424 O\n0.620700 0.381371 0.603576 O\n0.120700 0.118629 0.896424 O\n0.620700 0.881371 0.896424 O\n0.120700 0.618629 0.603576 O\n0.379300 0.618629 0.396424 O\n0.879300 0.881371 0.103576 O\n0.250000 0.315435 0.500000 O\n0.750000 0.184565 0.000000 O\n0.750000 0.684565 0.500000 O\n0.250000 0.815435 0.000000 O\n0.786771 0.550156 0.164766 O\n0.286771 0.949844 0.335234 O\n0.213229 0.949844 0.664766 O\n0.713229 0.550156 0.835234 O\n0.213229 0.449844 0.835234 O\n0.713229 0.050156 0.664766 O\n0.786771 0.050156 0.335234 O\n0.286771 0.449844 0.164766 O\n",
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"density_atomic": 0.10554165987665877,
"volume": 833.7939738946799,
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"formula_full": "Fe12 P8 H24 O44",
"formula_reduced": "Fe3P2H6O11",
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"energy": -559.50497911,
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},
{
"id": "mp-1365137",
"created_at": "2022-09-04T14:39:05.289711Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n-8.485381 0.000000 0.000000\n4.242850 8.013894 0.000000\n-0.119319 -4.637611 -13.892373\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.423414 0.231983 0.918179 Li\n0.164620 0.030341 0.118618 Li\n0.163080 0.532523 0.618848 Li\n0.763813 0.360973 0.788984 Li\n0.764721 0.861377 0.288758 Li\n0.423024 0.731401 0.418008 Li\n0.576586 0.768017 0.081821 Li\n0.236187 0.639027 0.211016 Li\n0.235279 0.138623 0.711242 Li\n0.835380 0.969659 0.881382 Li\n0.836920 0.467477 0.381152 Li\n0.576976 0.268599 0.581992 Li\n0.650588 0.383373 0.177286 Mn\n0.349412 0.616627 0.822714 Mn\n0.149914 0.122405 0.923893 V\n0.152277 0.620894 0.424257 V\n0.646595 0.887344 0.678432 V\n0.353405 0.112656 0.321568 V\n0.850086 0.877595 0.076107 V\n0.847723 0.379106 0.575743 V\n0.459509 0.126244 0.124677 P\n0.039458 0.480418 0.770804 P\n0.752771 0.268374 0.980798 P\n0.750434 0.770321 0.479898 P\n0.459825 0.626245 0.626100 P\n0.043332 0.978112 0.272029 P\n0.960542 0.519582 0.229196 P\n0.540491 0.873756 0.875323 P\n0.247229 0.731626 0.019202 P\n0.249566 0.229679 0.520102 P\n0.956668 0.021888 0.727971 P\n0.540175 0.373755 0.373900 P\n0.654672 0.953177 0.145452 O\n0.334065 0.174468 0.016766 O\n0.038649 0.924063 0.172501 O\n0.037357 0.425456 0.671864 O\n0.710534 0.115626 0.983283 O\n0.490899 0.270957 0.150776 O\n0.245063 0.445278 0.818273 O\n0.968364 0.194728 0.999026 O\n0.964845 0.697736 0.496830 O\n0.631782 0.382788 0.878563 O\n0.697646 0.366780 0.057018 O\n0.652915 0.452694 0.645542 O\n0.364356 0.077217 0.187856 O\n0.363808 0.579539 0.690226 O\n0.302354 0.633220 0.942982 O\n0.333880 0.675261 0.518671 O\n0.006116 0.360102 0.833158 O\n0.010839 0.855632 0.334135 O\n0.368218 0.617212 0.121437 O\n0.111976 0.333124 0.247085 O\n0.106426 0.837596 0.743197 O\n0.709827 0.615731 0.481179 O\n0.754937 0.554722 0.181727 O\n0.509101 0.729043 0.849224 O\n0.494543 0.769497 0.651326 O\n0.248529 0.943922 0.318541 O\n0.289466 0.884374 0.016717 O\n0.888024 0.666876 0.752915 O\n0.893574 0.162404 0.256803 O\n0.625799 0.888104 0.377406 O\n0.993884 0.639898 0.166842 O\n0.989161 0.144368 0.665865 O\n0.665935 0.825532 0.983234 O\n0.696662 0.864052 0.556407 O\n0.635644 0.922783 0.812144 O\n0.636192 0.420461 0.309774 O\n0.345328 0.046823 0.854548 O\n0.303338 0.135948 0.443593 O\n0.374201 0.111896 0.622594 O\n0.031636 0.805272 0.000974 O\n0.035155 0.302264 0.503170 O\n0.751471 0.056078 0.681459 O\n0.505457 0.230503 0.348674 O\n0.290173 0.384269 0.518821 O\n0.961351 0.075937 0.827499 O\n0.962643 0.574544 0.328136 O\n0.666120 0.324739 0.481329 O\n0.347085 0.547306 0.354458 O\n",
"nsites": 80,
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"volume_molar": 7.111353892978989,
"formula_full": "Li12 Mn2 V6 P12 O48",
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},
{
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{
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}