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{
"id": "mp-1227726",
"created_at": "2022-09-04T14:47:05.849978Z",
"structure_string": "Ca8 Mn4 Al4 O22\n1.0\n14.809349 3.802543 0.000000\n-14.809349 3.802543 0.000000\n0.000000 3.736664 3.837021\nCa Mn Al O\n8 4 4 22\ndirect\n0.949375 0.563924 0.491858 Ca\n0.050625 0.436076 0.508142 Ca\n0.436076 0.050625 0.508142 Ca\n0.563924 0.949375 0.491858 Ca\n0.713389 0.855036 0.447171 Ca\n0.286611 0.144964 0.552829 Ca\n0.144964 0.286611 0.552829 Ca\n0.855036 0.713389 0.447171 Ca\n0.384918 0.135599 0.992472 Mn\n0.615082 0.864401 0.007528 Mn\n0.864401 0.615082 0.007528 Mn\n0.135599 0.384918 0.992472 Mn\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.320410 0.320410 0.013353 Al\n0.679590 0.679590 0.986647 Al\n0.144339 0.248700 0.040322 O\n0.855661 0.751300 0.959678 O\n0.751300 0.855661 0.959678 O\n0.248700 0.144339 0.040322 O\n0.506425 0.136367 0.932684 O\n0.493575 0.863633 0.067316 O\n0.863633 0.493575 0.067316 O\n0.136367 0.506425 0.932684 O\n0.757049 0.242951 0.000000 O\n0.243465 0.756535 0.500000 O\n0.756535 0.243465 0.500000 O\n0.242951 0.757049 0.000000 O\n0.609181 0.390819 0.000000 O\n0.387771 0.612229 0.500000 O\n0.612229 0.387771 0.500000 O\n0.390819 0.609181 0.000000 O\n0.130018 0.869982 0.000000 O\n0.871331 0.128669 0.500000 O\n0.128669 0.871331 0.500000 O\n0.869982 0.130018 0.000000 O\n0.652415 0.652415 0.670327 O\n0.347585 0.347585 0.329673 O\n",
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"elements": [
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"formula_full": "Ca8 Mn4 Al4 O22",
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"spacegroup": 12
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{
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"structure_string": "Nb1 Se2\n1.0\n1.743756 -3.020273 0.000000\n1.743756 3.020273 0.000000\n0.000000 0.000000 6.738550\nNb Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.666667 0.333333 0.750459 Se\n0.333333 0.666667 0.249541 Se\n",
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"elements": [
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],
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"density": 5.868051838288191,
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"volume": 70.97875315385062,
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"formula_full": "Nb1 Se2",
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"energy": -20.46735221,
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"updated_at": "2021-11-28T01:37:50.493000Z",
"spacegroup": 164
},
{
"id": "mp-707312",
"created_at": "2022-09-04T14:47:00.171624Z",
"structure_string": "Sr4 H24 C8 S8 N8 O12\n1.0\n7.163821 0.000000 0.000000\n0.000000 9.541185 0.000000\n0.000000 8.540375 13.487453\nSr H C S N O\n4 24 8 8 8 12\ndirect\n0.753053 0.657162 0.451493 Sr\n0.746947 0.657162 0.951493 Sr\n0.246947 0.342838 0.548507 Sr\n0.253053 0.342838 0.048507 Sr\n0.990371 0.677952 0.269812 H\n0.509629 0.677952 0.769812 H\n0.009629 0.322048 0.730188 H\n0.490371 0.322048 0.230188 H\n0.816517 0.561455 0.295938 H\n0.683483 0.561455 0.795938 H\n0.183483 0.438545 0.704062 H\n0.316517 0.438545 0.204062 H\n0.786661 0.049828 0.307822 H\n0.713339 0.049828 0.807822 H\n0.213339 0.950172 0.692178 H\n0.286661 0.950172 0.192178 H\n0.819163 0.976664 0.240735 H\n0.680837 0.976664 0.740735 H\n0.180837 0.023336 0.759265 H\n0.319163 0.023336 0.259265 H\n0.935016 0.763611 0.592349 H\n0.564984 0.763611 0.092349 H\n0.064984 0.236389 0.407651 H\n0.435016 0.236389 0.907651 H\n0.736007 0.842843 0.574711 H\n0.763993 0.842843 0.074711 H\n0.263993 0.157157 0.425289 H\n0.236007 0.157157 0.925289 H\n0.396306 0.613318 0.307086 C\n0.103694 0.613318 0.807086 C\n0.603694 0.386682 0.692914 C\n0.896306 0.386682 0.192914 C\n0.237904 0.761412 0.457071 C\n0.262096 0.761412 0.957071 C\n0.762096 0.238588 0.542929 C\n0.737904 0.238588 0.042929 C\n0.293381 0.696373 0.199264 S\n0.206619 0.696373 0.699264 S\n0.706619 0.303627 0.800736 S\n0.793381 0.303627 0.300736 S\n0.399092 0.897193 0.434894 S\n0.100908 0.897193 0.934894 S\n0.600908 0.102807 0.565106 S\n0.899092 0.102807 0.065106 S\n0.467669 0.553685 0.386412 N\n0.032331 0.553685 0.886412 N\n0.532331 0.446315 0.613588 N\n0.967669 0.446315 0.113588 N\n0.122194 0.659997 0.473355 N\n0.377806 0.659997 0.973355 N\n0.877806 0.340003 0.526645 N\n0.622194 0.340003 0.026645 N\n0.864729 0.654975 0.299099 O\n0.635271 0.654975 0.799099 O\n0.135271 0.345025 0.700901 O\n0.364729 0.345025 0.200901 O\n0.814229 0.947225 0.309841 O\n0.685771 0.947225 0.809841 O\n0.185771 0.052775 0.690159 O\n0.314229 0.052775 0.190159 O\n0.816121 0.778218 0.557958 O\n0.683879 0.778218 0.057958 O\n0.183879 0.221782 0.442042 O\n0.316121 0.221782 0.942042 O\n",
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"elements": [
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"density": 1.857661706213702,
"density_atomic": 0.06942293768124194,
"volume": 921.88550553505,
"volume_molar": 8.674569185837235,
"formula_full": "Sr4 H24 C8 S8 N8 O12",
"formula_reduced": "SrH6C2S2N2O3",
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"energy": -386.43756984,
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"band_gap": 4.2044,
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"updated_at": "2021-11-28T01:37:50.493000Z",
"spacegroup": 14
},
{
"id": "mp-1199647",
"created_at": "2022-09-04T14:46:42.642101Z",
"structure_string": "Mo6 H24 C6 N12 O24\n1.0\n0.000000 -7.543334 0.000000\n-7.814664 0.000000 0.227273\n0.020740 0.000000 -13.169564\nMo H C N O\n6 24 6 12 24\ndirect\n0.513501 0.500000 0.250000 Mo\n0.486499 0.500000 0.750000 Mo\n0.250912 0.168563 0.339191 Mo\n0.250912 0.831437 0.160809 Mo\n0.749088 0.831437 0.660809 Mo\n0.749088 0.168563 0.839191 Mo\n0.940216 0.698402 0.339058 H\n0.940216 0.301598 0.160942 H\n0.059784 0.301598 0.660942 H\n0.059784 0.698402 0.839058 H\n0.952760 0.714111 0.470719 H\n0.952760 0.285889 0.029281 H\n0.047240 0.285889 0.529281 H\n0.047240 0.714111 0.970719 H\n0.410087 0.638967 0.483854 H\n0.410087 0.361033 0.016146 H\n0.589913 0.361033 0.516146 H\n0.589913 0.638967 0.983854 H\n0.212014 0.643655 0.551611 H\n0.212014 0.356345 0.948389 H\n0.787986 0.356345 0.448389 H\n0.787986 0.643655 0.051611 H\n0.660876 0.024052 0.404507 H\n0.660876 0.975948 0.095493 H\n0.339124 0.975948 0.595493 H\n0.339124 0.024052 0.904507 H\n0.856909 0.037834 0.335628 H\n0.856909 0.962166 0.164372 H\n0.143091 0.962166 0.664372 H\n0.143091 0.037834 0.835628 H\n0.188343 0.675687 0.398215 C\n0.188343 0.324313 0.101785 C\n0.811657 0.324313 0.601785 C\n0.811657 0.675687 0.898215 C\n0.634287 0.000000 0.250000 C\n0.365713 0.000000 0.750000 C\n0.015818 0.716959 0.402277 N\n0.015818 0.283041 0.097723 N\n0.984182 0.283041 0.597723 N\n0.984182 0.716959 0.902277 N\n0.275526 0.640586 0.483617 N\n0.275526 0.359414 0.016383 N\n0.724474 0.359414 0.516382 N\n0.724474 0.640586 0.983618 N\n0.722384 0.036974 0.336125 N\n0.722384 0.963026 0.163875 N\n0.277616 0.963026 0.663875 N\n0.277616 0.036974 0.836125 N\n0.270652 0.670139 0.311861 O\n0.270652 0.329861 0.188139 O\n0.729348 0.329861 0.688139 O\n0.729348 0.670139 0.811861 O\n0.462201 0.000000 0.250000 O\n0.537799 0.000000 0.750000 O\n0.437269 0.338431 0.351233 O\n0.437269 0.661569 0.148767 O\n0.562731 0.661569 0.648767 O\n0.562731 0.338431 0.851233 O\n0.131343 0.000000 0.250000 O\n0.868657 0.000000 0.750000 O\n0.303427 0.054597 0.446005 O\n0.303427 0.945403 0.053995 O\n0.696573 0.945403 0.553995 O\n0.696573 0.054597 0.946005 O\n0.060396 0.282389 0.376817 O\n0.060396 0.717611 0.123183 O\n0.939604 0.717611 0.623183 O\n0.939604 0.282389 0.876817 O\n0.655683 0.619151 0.328421 O\n0.655683 0.380849 0.171579 O\n0.344317 0.380849 0.671579 O\n0.344317 0.619151 0.828421 O\n",
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"formula_full": "Mo6 H24 C6 N12 O24",
"formula_reduced": "MoH4C(NO2)2",
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"energy": -501.25134993,
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"updated_at": "2021-11-28T01:37:50.494000Z",
"spacegroup": 13
},
{
"id": "mp-1218840",
"created_at": "2022-09-04T14:47:00.512522Z",
"structure_string": "Sr2 Fe1 Bi1 Pb1 O6\n1.0\n-1.898831 1.898831 11.944760\n1.898831 -1.898831 11.944760\n1.898831 1.898831 -11.944760\nSr Fe Bi Pb O\n2 1 1 1 6\ndirect\n0.081001 0.081001 0.000000 Sr\n0.923485 0.923485 0.000000 Sr\n0.507486 0.507486 0.000000 Fe\n0.308310 0.308310 0.000000 Bi\n0.691503 0.691503 0.000000 Pb\n0.190797 0.190797 0.000000 O\n0.812612 0.812612 0.000000 O\n0.592286 0.592286 0.000000 O\n0.396672 0.396672 0.000000 O\n0.997924 0.497924 0.500000 O\n0.497924 0.997924 0.500000 O\n",
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{
"id": "mp-1245633",
"created_at": "2022-09-04T14:46:59.247199Z",
"structure_string": "Ca14 Rh2 N12\n1.0\n0.000007 -6.346405 0.000192\n-5.882357 -3.173010 -6.154799\n5.882304 -3.173022 -6.154743\nCa Rh N\n14 2 12\ndirect\n0.277506 0.952099 0.047878 Ca\n0.722494 0.047901 0.952122 Ca\n0.222497 0.452121 0.547899 Ca\n0.777503 0.547879 0.452101 Ca\n0.761459 0.150973 0.587821 Ca\n0.499770 0.587811 0.150946 Ca\n0.738552 0.912176 0.349024 Ca\n0.000239 0.349048 0.912191 Ca\n0.238541 0.849027 0.412179 Ca\n0.500230 0.412189 0.849054 Ca\n0.261448 0.087824 0.650976 Ca\n0.999761 0.650952 0.087809 Ca\n0.250002 0.249997 0.250001 Ca\n0.749998 0.750003 0.749999 Ca\n0.749992 0.250007 0.249995 Rh\n0.250008 0.749993 0.750005 Rh\n0.005991 0.072825 0.307794 N\n0.613375 0.307799 0.072828 N\n0.494000 0.192205 0.427179 N\n0.886622 0.427172 0.192202 N\n0.994009 0.927175 0.692206 N\n0.386625 0.692201 0.927172 N\n0.506000 0.807795 0.572821 N\n0.113378 0.572828 0.807798 N\n0.890303 0.351362 0.648635 N\n0.109697 0.648638 0.351365 N\n0.609699 0.851365 0.148636 N\n0.390301 0.148635 0.851364 N\n",
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"formula_full": "Ca14 Rh2 N12",
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"energy": -164.15421422,
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},
{
"id": "mp-1028119",
"created_at": "2022-09-04T14:47:00.239452Z",
"structure_string": "Ba1 Mg14 Mn1\n1.0\n6.615652 0.093450 0.000000\n-3.226895 5.589146 0.000000\n0.000000 0.000000 10.484617\nBa Mg Mn\n1 14 1\ndirect\n0.149764 0.824882 0.125000 Ba\n0.161177 0.330588 0.625000 Mg\n0.168928 0.834463 0.625000 Mg\n0.647543 0.333445 0.125000 Mg\n0.664426 0.326405 0.625000 Mg\n0.647543 0.814097 0.125000 Mg\n0.664426 0.838020 0.625000 Mg\n0.340512 0.180818 0.384560 Mg\n0.340512 0.180818 0.865440 Mg\n0.340512 0.659695 0.384560 Mg\n0.340512 0.659695 0.865440 Mg\n0.847982 0.173991 0.358627 Mg\n0.847982 0.173991 0.891373 Mg\n0.824637 0.662319 0.393893 Mg\n0.824637 0.662319 0.856107 Mg\n0.188908 0.344454 0.125000 Mn\n",
"nsites": 16,
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],
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"formula_full": "Ba1 Mg14 Mn1",
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{
"id": "mp-504281",
"created_at": "2022-09-04T14:46:57.378636Z",
"structure_string": "Ni6 P6 O24\n1.0\n5.068822 -7.028278 0.000000\n5.068822 7.028278 0.000000\n-4.676380 0.000000 7.295280\nNi P O\n6 6 24\ndirect\n0.447099 0.046336 0.252807 Ni\n0.770500 0.533794 0.944283 Ni\n0.046336 0.252807 0.447098 Ni\n0.944283 0.770500 0.533794 Ni\n0.252807 0.447099 0.046336 Ni\n0.533794 0.944283 0.770500 Ni\n0.286230 0.080676 0.888138 P\n0.795794 0.391082 0.562795 P\n0.888138 0.286230 0.080676 P\n0.391082 0.562795 0.795794 P\n0.562795 0.795794 0.391082 P\n0.080676 0.888138 0.286230 P\n0.752478 0.078675 0.987578 O\n0.006552 0.325218 0.983659 O\n0.394366 0.067776 0.774651 O\n0.283421 0.012180 0.347706 O\n0.907406 0.280843 0.568123 O\n0.730931 0.399443 0.709560 O\n0.623903 0.289610 0.372105 O\n0.289610 0.372105 0.623903 O\n0.918705 0.584317 0.598975 O\n0.774651 0.394366 0.067776 O\n0.584317 0.598975 0.918705 O\n0.347706 0.283421 0.012180 O\n0.280843 0.568123 0.907406 O\n0.012180 0.347706 0.283421 O\n0.399443 0.709560 0.730931 O\n0.709560 0.730931 0.399443 O\n0.987578 0.752478 0.078675 O\n0.372105 0.623903 0.289610 O\n0.598975 0.918705 0.584317 O\n0.325218 0.983659 0.006552 O\n0.983659 0.006552 0.325218 O\n0.067776 0.774651 0.394366 O\n0.568123 0.907406 0.280843 O\n0.078675 0.987578 0.752478 O\n",
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