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{
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{
"id": "mp-728227",
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"structure_string": "Na1 Mg3 Al6 Si6 B3 O31\n1.0\n5.254657 -8.069998 0.000000\n5.254657 8.069998 0.000000\n-7.139087 0.000000 6.462950\nNa Mg Al Si B O\n1 3 6 6 3 31\ndirect\n0.768428 0.768428 0.768428 Na\n0.281025 0.090293 0.090293 Mg\n0.090293 0.281025 0.090293 Mg\n0.090293 0.090293 0.281025 Mg\n0.881939 0.106879 0.444053 Al\n0.444053 0.881939 0.106879 Al\n0.106879 0.444053 0.881939 Al\n0.444053 0.106879 0.881939 Al\n0.881939 0.444053 0.106879 Al\n0.106879 0.881939 0.444053 Al\n0.721760 0.528008 0.339045 Si\n0.339045 0.721760 0.528008 Si\n0.528008 0.339045 0.721760 Si\n0.339045 0.528008 0.721760 Si\n0.721760 0.339045 0.528008 Si\n0.528008 0.721760 0.339045 Si\n0.095755 0.095755 0.766117 B\n0.766117 0.095755 0.095755 B\n0.095755 0.766117 0.095755 B\n0.293758 0.293758 0.293758 O\n0.066818 0.066818 0.882929 O\n0.882929 0.066818 0.066818 O\n0.066818 0.882929 0.066818 O\n0.341980 0.935627 0.935627 O\n0.935627 0.341980 0.935627 O\n0.935627 0.935627 0.341980 O\n0.691680 0.691680 0.410347 O\n0.410347 0.691680 0.691680 O\n0.691680 0.410347 0.691680 O\n0.796075 0.521816 0.521816 O\n0.521816 0.796075 0.521816 O\n0.521816 0.521816 0.796075 O\n0.505743 0.299379 0.116424 O\n0.116424 0.505743 0.299379 O\n0.299379 0.116424 0.505743 O\n0.116424 0.299379 0.505743 O\n0.505743 0.116424 0.299379 O\n0.299379 0.505743 0.116424 O\n0.898450 0.613983 0.328070 O\n0.328070 0.898450 0.613983 O\n0.613983 0.328070 0.898450 O\n0.328070 0.613983 0.898450 O\n0.898450 0.328070 0.613983 O\n0.613983 0.898450 0.328070 O\n0.036631 0.186848 0.706512 O\n0.706512 0.036631 0.186848 O\n0.186848 0.706512 0.036631 O\n0.706512 0.186848 0.036631 O\n0.036631 0.706512 0.186848 O\n0.186848 0.036631 0.706512 O\n",
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],
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"volume": 548.1237134521991,
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"formula_full": "Na1 Mg3 Al6 Si6 B3 O31",
"formula_reduced": "NaMg3Al6Si6B3O31",
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"updated_at": "2021-11-28T01:37:45.886000Z",
"spacegroup": 160
},
{
"id": "mp-1221241",
"created_at": "2022-09-04T14:46:24.749128Z",
"structure_string": "Na1 Mg6 Al3 Si6 B3 O30\n1.0\n0.000000 0.000000 -8.001441\n0.000000 -9.989445 2.667147\n-8.651113 4.994722 2.667147\nNa Mg Al Si B O\n1 6 3 6 3 30\ndirect\n0.038334 0.000000 0.000000 Na\n0.078922 0.272900 0.635267 Mg\n0.443655 0.364733 0.637633 Mg\n0.806022 0.362367 0.727100 Mg\n0.070505 0.632533 0.255215 Mg\n0.815290 0.744785 0.377319 Mg\n0.437972 0.622681 0.367467 Mg\n0.815420 0.155423 0.832822 Al\n0.982597 0.167178 0.322601 Al\n0.659996 0.677399 0.844577 Al\n0.430939 0.810915 0.178630 Si\n0.252308 0.821370 0.632285 Si\n0.620023 0.367715 0.189085 Si\n0.426699 0.187883 0.821612 Si\n0.605086 0.178388 0.366270 Si\n0.238816 0.633730 0.812117 Si\n0.818202 0.831722 0.170305 B\n0.647897 0.829695 0.661417 B\n0.986480 0.338583 0.168278 B\n0.708557 0.515141 0.805191 O\n0.903367 0.194809 0.709950 O\n0.193416 0.290050 0.484859 O\n0.701100 0.807159 0.531009 O\n0.170091 0.468991 0.276150 O\n0.893941 0.723850 0.192841 O\n0.465470 0.993479 0.267722 O\n0.197748 0.732278 0.725757 O\n0.471991 0.274243 0.006521 O\n0.637237 0.794776 0.203440 O\n0.433797 0.796560 0.591336 O\n0.842461 0.408664 0.205224 O\n0.625956 0.212516 0.799526 O\n0.826431 0.200474 0.412990 O\n0.413440 0.587010 0.787484 O\n0.794428 0.833276 0.029203 O\n0.765225 0.970797 0.804073 O\n0.961152 0.195927 0.166724 O\n0.948363 0.981790 0.306318 O\n0.642045 0.693682 0.675472 O\n0.966573 0.324528 0.018210 O\n0.301483 0.748525 0.997177 O\n0.304306 0.002823 0.751349 O\n0.552957 0.248651 0.251475 O\n0.322804 0.716394 0.246821 O\n0.075983 0.753179 0.469572 O\n0.606411 0.530428 0.283606 O\n0.315788 0.258662 0.734601 O\n0.581187 0.265399 0.524061 O\n0.057126 0.475939 0.741338 O\n",
"nsites": 49,
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],
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"density": 2.2349803332606433,
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"volume": 691.4830709753007,
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"formula_full": "Na1 Mg6 Al3 Si6 B3 O30",
"formula_reduced": "NaMg6Al3Si6(BO10)3",
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"energy": -362.75103502,
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"updated_at": "2021-11-28T01:37:36.336000Z",
"spacegroup": 146
},
{
"id": "mp-1094103",
"created_at": "2022-09-04T14:42:21.648493Z",
"structure_string": "Na1 Mg1 Al3 Si8 H4 O24\n1.0\n5.284722 0.000000 0.000000\n-0.002302 9.064390 0.000000\n-0.035583 -0.002091 10.006114\nNa Mg Al Si H O\n1 1 3 8 4 24\ndirect\n0.410190 0.963154 0.502055 Na\n0.501812 0.837186 0.969845 Mg\n0.002036 0.667981 0.971709 Al\n0.500947 0.165391 0.969728 Al\n0.002535 0.338340 0.972382 Al\n0.301538 0.668899 0.698634 Si\n0.797980 0.170972 0.698865 Si\n0.699525 0.669355 0.243573 Si\n0.200554 0.170399 0.241267 Si\n0.700502 0.327911 0.242330 Si\n0.189948 0.824626 0.240932 Si\n0.298030 0.328747 0.699716 Si\n0.812375 0.826262 0.698316 Si\n0.178198 0.014202 0.867940 H\n0.820291 0.014320 0.072444 H\n0.692579 0.500081 0.857307 H\n0.314827 0.500484 0.086507 H\n0.362250 0.016340 0.862097 O\n0.636098 0.015779 0.074494 O\n0.044057 0.253183 0.635970 O\n0.301911 0.314213 0.863782 O\n0.548285 0.757702 0.636061 O\n0.826547 0.809000 0.858342 O\n0.956982 0.254410 0.304709 O\n0.700595 0.313215 0.077688 O\n0.453112 0.758448 0.305301 O\n0.176707 0.809419 0.080547 O\n0.950095 0.744198 0.313084 O\n0.708835 0.683386 0.081929 O\n0.459816 0.237848 0.305434 O\n0.198296 0.191475 0.077991 O\n0.058813 0.751119 0.626362 O\n0.293790 0.682877 0.859448 O\n0.537324 0.238076 0.635136 O\n0.802308 0.191636 0.861771 O\n0.320257 0.498345 0.649641 O\n0.805027 0.999178 0.645256 O\n0.675323 0.497933 0.291002 O\n0.188584 0.998200 0.293249 O\n0.875086 0.499396 0.871175 O\n0.132298 0.499769 0.072146 O\n",
"nsites": 41,
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],
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"density": 2.5668849241276,
"density_atomic": 0.08553772212798792,
"volume": 479.32069010035997,
"volume_molar": 7.04033332918221,
"formula_full": "Na1 Mg1 Al3 Si8 H4 O24",
"formula_reduced": "NaMgAl3Si8(HO6)4",
"formula_anonymous": "ABC3D4E8F24",
"energy": -311.2320716,
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"updated_at": "2021-11-28T01:35:43.372000Z",
"spacegroup": 1
},
{
"id": "mp-1221236",
"created_at": "2022-09-04T14:46:11.615968Z",
"structure_string": "Na4 Mg11 Al1 Si12 H4 O40\n1.0\n-0.023821 -0.011808 8.924843\n-3.719988 -8.059189 4.100535\n10.428649 -0.038756 -1.247203\nNa Mg Al Si H O\n4 11 1 12 4 40\ndirect\n0.607611 0.636335 0.425917 Na\n0.392094 0.366475 0.577800 Na\n0.635053 0.609131 0.947886 Na\n0.367505 0.390362 0.049472 Na\n0.947278 0.945880 0.846550 Mg\n0.049193 0.051643 0.151701 Mg\n0.818429 0.852803 0.535447 Mg\n0.177598 0.149618 0.467053 Mg\n0.935258 0.939841 0.346597 Mg\n0.064265 0.058148 0.652975 Mg\n0.850216 0.815720 0.051045 Mg\n0.151815 0.179627 0.945555 Mg\n0.501397 0.997166 0.996412 Mg\n0.995719 0.501579 0.503534 Mg\n0.728345 0.727414 0.739018 Mg\n0.270335 0.271310 0.260228 Al\n0.654103 0.230711 0.250909 Si\n0.339787 0.769681 0.750386 Si\n0.775621 0.337513 0.061740 Si\n0.225267 0.660768 0.938421 Si\n0.763427 0.335577 0.548917 Si\n0.238008 0.658778 0.446737 Si\n0.554512 0.951720 0.298167 Si\n0.444441 0.050837 0.699112 Si\n0.955859 0.557758 0.207744 Si\n0.046170 0.441164 0.796019 Si\n0.667832 0.232988 0.755814 Si\n0.331691 0.768585 0.243620 Si\n0.663638 0.054263 0.914552 H\n0.333358 0.956879 0.090864 H\n0.955901 0.333498 0.304638 H\n0.055976 0.664690 0.693945 H\n0.732513 0.946257 0.917755 O\n0.267668 0.068532 0.091171 O\n0.666392 0.360853 0.690294 O\n0.335641 0.639012 0.308687 O\n0.826946 0.061287 0.208452 O\n0.168704 0.940311 0.792255 O\n0.941710 0.165299 0.013295 O\n0.059560 0.833627 0.987196 O\n0.935279 0.165723 0.510422 O\n0.066086 0.828305 0.486893 O\n0.815320 0.498770 0.100550 O\n0.191221 0.496740 0.900238 O\n0.946953 0.730631 0.670599 O\n0.067133 0.269529 0.327833 O\n0.609316 0.885928 0.130254 O\n0.391268 0.115579 0.868215 O\n0.966815 0.708424 0.185587 O\n0.036714 0.287259 0.814357 O\n0.684799 0.362497 0.203541 O\n0.308033 0.634741 0.792491 O\n0.782247 0.501263 0.568211 O\n0.227268 0.482795 0.417046 O\n0.873510 0.611399 0.861428 O\n0.133482 0.383640 0.149431 O\n0.504466 0.783207 0.827571 O\n0.479334 0.224988 0.182325 O\n0.887271 0.609917 0.368303 O\n0.113675 0.390210 0.634364 O\n0.494916 0.808221 0.299233 O\n0.501566 0.198972 0.702907 O\n0.836761 0.063918 0.711560 O\n0.161829 0.937317 0.287968 O\n0.627722 0.315222 0.424600 O\n0.367446 0.680429 0.575718 O\n0.645892 0.335500 0.932501 O\n0.355924 0.663744 0.067246 O\n0.613428 0.876781 0.633253 O\n0.381474 0.131176 0.357636 O\n0.705052 0.961313 0.401568 O\n0.290965 0.042224 0.598272 O\n",
"nsites": 72,
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"elements": [
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"formula_full": "Na4 Mg11 Al1 Si12 H4 O40",
"formula_reduced": "Na4Mg11AlSi12(HO10)4",
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"energy": -515.50422462,
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"updated_at": "2021-11-28T01:37:21.537000Z",
"spacegroup": 1
},
{
"id": "mp-1198429",
"created_at": "2022-09-04T14:41:33.203731Z",
"structure_string": "Na12 Mg6 B18 P12 H6 O76\n1.0\n5.933252 -10.276694 0.000000\n5.933252 10.276694 0.000000\n0.000000 0.000000 12.207213\nNa Mg B P H O\n12 6 18 12 6 76\ndirect\n0.287167 0.018185 0.822736 Na\n0.981815 0.268982 0.822736 Na\n0.731018 0.712833 0.822736 Na\n0.712833 0.981815 0.322736 Na\n0.018185 0.731018 0.322736 Na\n0.268982 0.287167 0.322736 Na\n0.666667 0.333333 0.176252 Na\n0.333333 0.666667 0.676252 Na\n0.333333 0.666667 0.163776 Na\n0.666667 0.333333 0.663776 Na\n0.000000 0.000000 0.078564 Na\n0.000000 0.000000 0.578564 Na\n0.499621 0.495665 0.077195 Mg\n0.504335 0.003956 0.077195 Mg\n0.996044 0.500379 0.077195 Mg\n0.500379 0.504335 0.577195 Mg\n0.495665 0.996044 0.577195 Mg\n0.003956 0.499621 0.577195 Mg\n0.296453 0.043681 0.225666 B\n0.956319 0.252772 0.225666 B\n0.747228 0.703547 0.225666 B\n0.703547 0.956319 0.725666 B\n0.043681 0.747228 0.725666 B\n0.252772 0.296453 0.725666 B\n0.407370 0.494574 0.829535 B\n0.505426 0.912796 0.829535 B\n0.087204 0.592630 0.829535 B\n0.592630 0.505426 0.329535 B\n0.494574 0.087204 0.329535 B\n0.912796 0.407370 0.329535 B\n0.039088 0.747632 0.927665 B\n0.252368 0.291456 0.927665 B\n0.708544 0.960912 0.927665 B\n0.960912 0.252368 0.427665 B\n0.747632 0.708544 0.427665 B\n0.291456 0.039088 0.427665 B\n0.803953 0.617774 0.037346 P\n0.382226 0.186179 0.037346 P\n0.813821 0.196047 0.037346 P\n0.196047 0.382226 0.537346 P\n0.617774 0.813821 0.537346 P\n0.186179 0.803953 0.537346 P\n0.188379 0.808042 0.112705 P\n0.191958 0.380338 0.112705 P\n0.619662 0.811621 0.112705 P\n0.811621 0.191958 0.612706 P\n0.808042 0.619662 0.612706 P\n0.380338 0.188379 0.612706 P\n0.337554 0.836839 0.907748 H\n0.163161 0.500715 0.907748 H\n0.499285 0.662446 0.907748 H\n0.662446 0.163161 0.407748 H\n0.836839 0.499285 0.407748 H\n0.500715 0.337554 0.407748 H\n0.834940 0.717953 0.134829 O\n0.282047 0.116986 0.134829 O\n0.883014 0.165060 0.134829 O\n0.165060 0.282047 0.634829 O\n0.717953 0.883014 0.634829 O\n0.116986 0.834940 0.634829 O\n0.669008 0.573107 0.990964 O\n0.426893 0.095901 0.990964 O\n0.904099 0.330992 0.990964 O\n0.330992 0.426893 0.490964 O\n0.573107 0.904099 0.490964 O\n0.095901 0.669008 0.490964 O\n0.899840 0.704364 0.943986 O\n0.295636 0.195476 0.943986 O\n0.804524 0.100160 0.943986 O\n0.100160 0.295636 0.443986 O\n0.704364 0.804524 0.443986 O\n0.195476 0.899840 0.443986 O\n0.202744 0.902246 0.208661 O\n0.097754 0.300498 0.208661 O\n0.699502 0.797256 0.208661 O\n0.797256 0.097754 0.708661 O\n0.902246 0.699502 0.708661 O\n0.300498 0.202744 0.708661 O\n0.830279 0.511231 0.075400 O\n0.488769 0.319048 0.075400 O\n0.680952 0.169721 0.075400 O\n0.169721 0.488769 0.575400 O\n0.511231 0.680952 0.575400 O\n0.319048 0.830279 0.575400 O\n0.105751 0.671790 0.161080 O\n0.328210 0.433961 0.161080 O\n0.566039 0.894249 0.161080 O\n0.894249 0.328210 0.661080 O\n0.671790 0.566039 0.661080 O\n0.433961 0.105751 0.661080 O\n0.320438 0.834007 0.069524 O\n0.165993 0.486431 0.069524 O\n0.513569 0.679562 0.069524 O\n0.679562 0.165993 0.569524 O\n0.834007 0.513569 0.569524 O\n0.486431 0.320438 0.569524 O\n0.629964 0.565406 0.228375 O\n0.434594 0.064557 0.228375 O\n0.935443 0.370036 0.228375 O\n0.370036 0.434594 0.728375 O\n0.565406 0.935443 0.728375 O\n0.064557 0.629964 0.728375 O\n0.084990 0.818458 0.826689 O\n0.181542 0.266532 0.826689 O\n0.733468 0.915010 0.826689 O\n0.915010 0.181542 0.326689 O\n0.818458 0.733468 0.326689 O\n0.266532 0.084990 0.326689 O\n0.368648 0.427375 0.927204 O\n0.572625 0.941272 0.927204 O\n0.058728 0.631352 0.927204 O\n0.631352 0.572625 0.427204 O\n0.427375 0.058728 0.427204 O\n0.941272 0.368648 0.427204 O\n0.371027 0.856627 0.831848 O\n0.143373 0.514399 0.831848 O\n0.485601 0.628973 0.831848 O\n0.628973 0.143373 0.331848 O\n0.856627 0.485601 0.331848 O\n0.514399 0.371027 0.331848 O\n0.113525 0.836412 0.019694 O\n0.163588 0.277113 0.019694 O\n0.722887 0.886475 0.019694 O\n0.886475 0.163588 0.519694 O\n0.836412 0.722887 0.519694 O\n0.277113 0.113525 0.519694 O\n0.333333 0.666667 0.364429 O\n0.666667 0.333333 0.864429 O\n0.000000 0.000000 0.289883 O\n0.000000 0.000000 0.789883 O\n",
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"elements": [
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"volume": 280.90028351280114,
"volume_molar": 6.041503738707128,
"formula_full": "Na2 Mg2 H8 S2 O12 F2",
"formula_reduced": "NaMgH4SO6F",
"formula_anonymous": "ABCDE4F6",
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"updated_at": "2021-11-28T01:37:37.680000Z",
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},
{
"id": "mp-1173861",
"created_at": "2022-09-04T14:43:24.739078Z",
"structure_string": "Na3 Mg4 In1 Si8 O22 F2\n1.0\n5.351448 0.000000 0.000000\n2.320283 9.666311 0.000000\n1.160752 4.832218 9.180149\nNa Mg In Si O F\n3 4 1 8 22 2\ndirect\n0.500048 0.273901 0.452987 Na\n0.499943 0.722778 0.555332 Na\n0.073949 0.470841 0.998933 Na\n0.999976 0.002449 0.994203 Mg\n0.500472 0.089698 0.819448 Mg\n0.500391 0.913551 0.171774 Mg\n0.999655 0.183245 0.633304 Mg\n0.999730 0.817874 0.363891 In\n0.796132 0.881152 0.666541 Si\n0.796765 0.539374 0.338095 Si\n0.203691 0.121379 0.338918 Si\n0.204305 0.452094 0.665572 Si\n0.291687 0.802389 0.832034 Si\n0.292636 0.632940 0.166341 Si\n0.707971 0.200888 0.166289 Si\n0.708894 0.365632 0.832115 Si\n0.291478 0.655104 0.999349 O\n0.709318 0.345562 0.999368 O\n0.787042 0.888879 0.509217 O\n0.797293 0.392585 0.494043 O\n0.203864 0.113776 0.493953 O\n0.214301 0.602031 0.509450 O\n0.080758 0.776832 0.746633 O\n0.079435 0.525522 0.252818 O\n0.922411 0.221804 0.252048 O\n0.921047 0.475848 0.747427 O\n0.730510 0.046317 0.670400 O\n0.720566 0.714616 0.328861 O\n0.280037 0.956303 0.328782 O\n0.270415 0.282849 0.670519 O\n0.217988 0.968770 0.833881 O\n0.217149 0.802372 0.166497 O\n0.782460 0.031357 0.166840 O\n0.781849 0.197837 0.833499 O\n0.579421 0.772650 0.765767 O\n0.579584 0.539574 0.233299 O\n0.417528 0.229045 0.230587 O\n0.417716 0.460644 0.768577 O\n0.710813 0.899715 0.001149 F\n0.287773 0.100821 0.001259 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
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"O",
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],
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"density": 3.131970801070519,
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"volume_molar": 7.149451342460863,
"formula_full": "Na3 Mg4 In1 Si8 O22 F2",
"formula_reduced": "Na3Mg4InSi8(O11F)2",
"formula_anonymous": "AB2C3D4E8F22",
"energy": -293.88750400000004,
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"updated_at": "2021-11-28T01:36:17.639000Z",
"spacegroup": 1
},
{
"id": "mp-1202299",
"created_at": "2022-09-04T14:39:11.375882Z",
"structure_string": "Na2 Mg5 Mn11 Si12 As2 O50\n1.0\n0.080543 0.095691 -9.655587\n-10.206551 0.050563 -1.522510\n-3.619791 9.991331 -3.322578\nNa Mg Mn Si As O\n2 5 11 12 2 50\ndirect\n0.275146 0.506602 0.396467 Na\n0.724854 0.493398 0.603533 Na\n0.077303 0.026141 0.235945 Mg\n0.922697 0.973859 0.764055 Mg\n0.170263 0.999675 0.504942 Mg\n0.829737 0.000325 0.495058 Mg\n0.500000 0.000000 0.500000 Mg\n0.440270 0.377734 0.956806 Mn\n0.559730 0.622266 0.043194 Mn\n0.204677 0.611427 0.034539 Mn\n0.795323 0.388573 0.965461 Mn\n0.102307 0.356947 0.973313 Mn\n0.897693 0.643053 0.026687 Mn\n0.426243 0.009007 0.230816 Mn\n0.573757 0.990993 0.769184 Mn\n0.000000 0.000000 0.000000 Mn\n0.250583 0.991541 0.742384 Mn\n0.749417 0.008459 0.257616 Mn\n0.048105 0.287333 0.728989 Si\n0.951895 0.712667 0.271011 Si\n0.352796 0.279953 0.729535 Si\n0.647204 0.720047 0.270465 Si\n0.375019 0.719669 0.498934 Si\n0.624981 0.280330 0.501066 Si\n0.054950 0.725398 0.500443 Si\n0.945050 0.274602 0.499557 Si\n0.788347 0.707888 0.738353 Si\n0.211653 0.292112 0.261647 Si\n0.475760 0.701631 0.739815 Si\n0.524240 0.298369 0.260185 Si\n0.326112 0.838502 0.061603 As\n0.673888 0.161498 0.938397 As\n0.211337 0.868151 0.959872 O\n0.788663 0.131849 0.040128 O\n0.274317 0.909688 0.184494 O\n0.725683 0.090312 0.815506 O\n0.318504 0.653527 0.140619 O\n0.681496 0.346473 0.859381 O\n0.492932 0.148196 0.024086 O\n0.507068 0.851804 0.975914 O\n0.967167 0.339477 0.607611 O\n0.032833 0.660523 0.392389 O\n0.963671 0.883625 0.196753 O\n0.036329 0.116375 0.803247 O\n0.979634 0.370180 0.834082 O\n0.020366 0.629820 0.165918 O\n0.219557 0.331696 0.654716 O\n0.780443 0.668304 0.345284 O\n0.312055 0.349369 0.847380 O\n0.687945 0.650631 0.152620 O\n0.369117 0.110206 0.784463 O\n0.630883 0.889794 0.215537 O\n0.507544 0.342521 0.612868 O\n0.492456 0.657479 0.387132 O\n0.415557 0.650079 0.642614 O\n0.584443 0.349921 0.357386 O\n0.368039 0.887722 0.446472 O\n0.631961 0.112278 0.553528 O\n0.216858 0.660253 0.517596 O\n0.783142 0.339747 0.482404 O\n0.042516 0.893409 0.447651 O\n0.957484 0.106591 0.552349 O\n0.933818 0.655625 0.643540 O\n0.066182 0.344375 0.356460 O\n0.787041 0.874468 0.707313 O\n0.212959 0.125532 0.292687 O\n0.769397 0.617796 0.898116 O\n0.230603 0.382204 0.101884 O\n0.652038 0.659949 0.703796 O\n0.347962 0.340051 0.296204 O\n0.409947 0.606106 0.900666 O\n0.590053 0.393894 0.099334 O\n0.455825 0.867745 0.707848 O\n0.544175 0.132255 0.292152 O\n0.084675 0.139524 0.037170 O\n0.915325 0.860476 0.962830 O\n0.303165 0.093015 0.557248 O\n0.696835 0.906985 0.442752 O\n0.125907 0.893429 0.708297 O\n0.874093 0.106571 0.291703 O\n0.096168 0.586972 0.931977 O\n0.903832 0.413028 0.068023 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
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"Mn",
"Si",
"As",
"O"
],
"chemical_system": "As-Mg-Mn-Na-O-Si",
"density": 3.4833674348609365,
"density_atomic": 0.08355625082632046,
"volume": 981.3748126450135,
"volume_molar": 7.207289341545001,
"formula_full": "Na2 Mg5 Mn11 Si12 As2 O50",
"formula_reduced": "Na2Mg5Mn11Si12(AsO25)2",
"formula_anonymous": "A2B2C5D11E12F50",
"energy": -650.07463522,
"energy_per_atom": -7.927739453902439,
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"energy_uncorrected": -597.37663522,
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"updated_at": "2021-11-28T01:34:39.892000Z",
"spacegroup": 2
}
]
}