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{
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"structure_string": "La4 H60 C20 Br12 O20\n1.0\n9.866439 0.000000 0.000000\n0.000000 13.194911 0.000000\n0.000000 0.000000 13.308179\nLa H C Br O\n4 60 20 12 20\ndirect\n0.376083 0.737582 0.895282 La\n0.623917 0.237582 0.104718 La\n0.876083 0.237582 0.604718 La\n0.123917 0.737582 0.395282 La\n0.754469 0.709775 0.764083 H\n0.245531 0.209775 0.235917 H\n0.254469 0.209775 0.735917 H\n0.745531 0.709775 0.264083 H\n0.744002 0.576680 0.791882 H\n0.255998 0.076680 0.208118 H\n0.244002 0.076680 0.708118 H\n0.755998 0.576680 0.291882 H\n0.667861 0.626955 0.679681 H\n0.332139 0.126955 0.320319 H\n0.167861 0.126955 0.820319 H\n0.832139 0.626955 0.179681 H\n0.086854 0.919466 0.842169 H\n0.913146 0.419466 0.157831 H\n0.586854 0.419466 0.657831 H\n0.413146 0.919466 0.342169 H\n0.073803 0.870176 0.716829 H\n0.926197 0.370176 0.283171 H\n0.573803 0.370176 0.783171 H\n0.426197 0.870176 0.216829 H\n0.973474 0.816034 0.812910 H\n0.026526 0.316034 0.187090 H\n0.473474 0.316034 0.687090 H\n0.526526 0.816034 0.312910 H\n0.998007 0.625053 0.916770 H\n0.001993 0.125053 0.083230 H\n0.498007 0.125053 0.583230 H\n0.501993 0.625053 0.416770 H\n0.049619 0.582512 0.037738 H\n0.950381 0.082512 0.962262 H\n0.549619 0.082512 0.462262 H\n0.450381 0.582512 0.537738 H\n0.978971 0.706475 0.025120 H\n0.021029 0.206475 0.974880 H\n0.478971 0.206475 0.474880 H\n0.521029 0.706475 0.525120 H\n0.726995 0.797883 0.024061 H\n0.273005 0.297883 0.975939 H\n0.226995 0.297883 0.475939 H\n0.773005 0.797883 0.524061 H\n0.752336 0.907540 0.941157 H\n0.247664 0.407540 0.058843 H\n0.252336 0.407540 0.558843 H\n0.747664 0.907540 0.441157 H\n0.668231 0.921080 0.057976 H\n0.331769 0.421080 0.942024 H\n0.168231 0.421080 0.442024 H\n0.831769 0.921080 0.557976 H\n0.638959 0.891229 0.731503 H\n0.361041 0.391229 0.268497 H\n0.138959 0.391229 0.768497 H\n0.861041 0.891229 0.231503 H\n0.544353 0.878485 0.614818 H\n0.455647 0.378485 0.385182 H\n0.044353 0.378485 0.885182 H\n0.955647 0.878485 0.114818 H\n0.497294 0.967368 0.712165 H\n0.502706 0.467369 0.287835 H\n0.997294 0.467369 0.787835 H\n0.002706 0.967368 0.212165 H\n0.688418 0.641907 0.759825 C\n0.311582 0.141907 0.240175 C\n0.188418 0.141907 0.740175 C\n0.811582 0.641907 0.259825 C\n0.074753 0.849239 0.797752 C\n0.925247 0.349239 0.202248 C\n0.574753 0.349239 0.702248 C\n0.425247 0.849239 0.297752 C\n0.045417 0.650166 0.988061 C\n0.954583 0.150166 0.011939 C\n0.545417 0.150166 0.511939 C\n0.454583 0.650166 0.488061 C\n0.682047 0.868250 0.993057 C\n0.317953 0.368250 0.006943 C\n0.182047 0.368250 0.506943 C\n0.817953 0.868250 0.493057 C\n0.536229 0.889438 0.696792 C\n0.463771 0.389438 0.303208 C\n0.036229 0.389438 0.803208 C\n0.963771 0.889438 0.196792 C\n0.505956 0.610237 0.082185 Br\n0.494044 0.110237 0.917815 Br\n0.005956 0.110237 0.417815 Br\n0.994044 0.610237 0.582185 Br\n0.334972 0.954484 0.011834 Br\n0.665028 0.454484 0.988166 Br\n0.834972 0.454484 0.488166 Br\n0.165028 0.954484 0.511834 Br\n0.364201 0.539205 0.774006 Br\n0.635799 0.039205 0.225994 Br\n0.864201 0.039205 0.725994 Br\n0.135799 0.539205 0.274006 Br\n0.176603 0.779756 0.813970 O\n0.823397 0.279756 0.186030 O\n0.676603 0.279756 0.686030 O\n0.323397 0.779756 0.313970 O\n0.571010 0.660168 0.813789 O\n0.428990 0.160168 0.186211 O\n0.071010 0.160168 0.686211 O\n0.928990 0.660168 0.313789 O\n0.175169 0.686662 0.972927 O\n0.824831 0.186662 0.027073 O\n0.675169 0.186662 0.527073 O\n0.324831 0.686662 0.472927 O\n0.453039 0.819721 0.741856 O\n0.546961 0.319721 0.258144 O\n0.953039 0.319721 0.758144 O\n0.046961 0.819721 0.241856 O\n0.559211 0.849465 0.948095 O\n0.440789 0.349465 0.051905 O\n0.059211 0.349465 0.551905 O\n0.940789 0.849465 0.448095 O\n",
"nsites": 116,
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"elements": [
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],
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"density": 2.046405075734184,
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"volume": 1732.5490314530152,
"volume_molar": 8.99452943190666,
"formula_full": "La4 H60 C20 Br12 O20",
"formula_reduced": "LaH15C5Br3O5",
"formula_anonymous": "AB3C5D5E15",
"energy": -592.58005075,
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"updated_at": "2021-11-28T01:35:26.757000Z",
"spacegroup": 33
},
{
"id": "mp-1521624",
"created_at": "2022-09-04T14:41:45.342065Z",
"structure_string": "Na1 Ca1 Y1 Fe1 O6\n1.0\n0.000000 -4.032739 -4.032739\n4.032739 0.000000 -4.032739\n4.032739 -4.032739 0.000000\nNa Ca Y Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Fe\n0.771008 0.228992 0.228992 O\n0.228992 0.771008 0.771008 O\n0.771008 0.228992 0.771008 O\n0.228992 0.771008 0.228992 O\n0.771008 0.771008 0.228992 O\n0.228992 0.228992 0.771008 O\n",
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],
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"density_atomic": 0.07623767768536381,
"volume": 131.16873839298242,
"volume_molar": 7.899166059141564,
"formula_full": "Na1 Ca1 Y1 Fe1 O6",
"formula_reduced": "NaCaYFeO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:24.336000Z",
"spacegroup": 216
},
{
"id": "mp-1210427",
"created_at": "2022-09-04T14:41:46.222556Z",
"structure_string": "Na2 Mg2 H4 S2 O10\n1.0\n-5.806404 0.000000 2.957279\n0.536941 0.000000 -7.838530\n0.000000 -6.080092 0.000000\nNa Mg H S O\n2 2 4 2 10\ndirect\n0.371805 0.274600 0.750000 Na\n0.628195 0.725400 0.250000 Na\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.678995 0.096064 0.873247 H\n0.321005 0.903936 0.126753 H\n0.321005 0.903936 0.373247 H\n0.678995 0.096064 0.626753 H\n0.829453 0.760587 0.750000 S\n0.170547 0.239413 0.250000 S\n0.074785 0.932263 0.750000 O\n0.925215 0.067737 0.250000 O\n0.641651 0.811790 0.750000 O\n0.358349 0.188210 0.250000 O\n0.793344 0.630157 0.950388 O\n0.206656 0.369843 0.049612 O\n0.206656 0.369843 0.450388 O\n0.793344 0.630157 0.549612 O\n0.671656 0.174114 0.750000 O\n0.328344 0.825886 0.250000 O\n",
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"elements": [
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"formula_full": "Na2 Mg2 H4 S2 O10",
"formula_reduced": "NaMgH2SO5",
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"energy": -110.60090341,
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"spacegroup": 11
},
{
"id": "mp-1201597",
"created_at": "2022-09-04T14:41:47.697346Z",
"structure_string": "Ni4 H28 C12 N4 O28\n1.0\n7.717663 0.000000 0.000000\n0.000000 7.860594 0.000000\n0.000000 0.000000 12.970581\nNi H C N O\n4 28 12 4 28\ndirect\n0.458850 0.993279 0.417913 Ni\n0.041150 0.006721 0.917913 Ni\n0.958850 0.506721 0.582087 Ni\n0.541150 0.493279 0.082087 Ni\n0.421007 0.689888 0.269601 H\n0.078993 0.310112 0.769601 H\n0.921007 0.810112 0.730399 H\n0.578993 0.189888 0.230399 H\n0.636170 0.298021 0.538793 H\n0.863830 0.701979 0.038793 H\n0.136170 0.201979 0.461207 H\n0.363830 0.798021 0.961207 H\n0.771476 0.778875 0.468755 H\n0.728524 0.221125 0.968755 H\n0.271476 0.721125 0.531245 H\n0.228524 0.278875 0.031245 H\n0.828129 0.093686 0.329021 H\n0.671871 0.906314 0.829021 H\n0.328129 0.406314 0.670979 H\n0.171871 0.593686 0.170979 H\n0.858854 0.852759 0.247065 H\n0.641146 0.147241 0.747065 H\n0.358854 0.647241 0.752935 H\n0.141146 0.352759 0.252935 H\n0.062117 0.879461 0.301866 H\n0.437883 0.120539 0.801866 H\n0.562117 0.620539 0.698134 H\n0.937883 0.379461 0.198134 H\n0.024732 0.931267 0.175788 H\n0.475268 0.068733 0.675788 H\n0.524732 0.568733 0.824212 H\n0.975268 0.431267 0.324212 H\n0.554137 0.736312 0.255814 C\n0.945863 0.263688 0.755814 C\n0.054137 0.763688 0.744186 C\n0.445863 0.236312 0.244186 C\n0.724573 0.268806 0.474223 C\n0.775427 0.731194 0.974223 C\n0.224573 0.231194 0.525777 C\n0.275427 0.768806 0.025777 C\n0.682829 0.756770 0.534144 C\n0.817171 0.243230 0.034144 C\n0.182829 0.743230 0.465856 C\n0.317171 0.256770 0.965856 C\n0.970082 0.928019 0.249062 N\n0.529918 0.071981 0.749062 N\n0.470082 0.571981 0.750938 N\n0.029918 0.428019 0.250938 N\n0.607169 0.861574 0.309351 O\n0.892831 0.138426 0.809351 O\n0.107169 0.638426 0.690649 O\n0.392831 0.361574 0.190649 O\n0.646811 0.663645 0.188344 O\n0.853189 0.336355 0.688344 O\n0.146811 0.836355 0.811656 O\n0.353189 0.163645 0.311656 O\n0.685713 0.143355 0.416262 O\n0.814287 0.856645 0.916262 O\n0.185713 0.356645 0.583738 O\n0.314287 0.643355 0.083738 O\n0.857902 0.360217 0.461349 O\n0.642098 0.639783 0.961349 O\n0.357902 0.139783 0.538651 O\n0.142098 0.860217 0.038651 O\n0.541238 0.837180 0.537712 O\n0.958762 0.162820 0.037712 O\n0.041238 0.662820 0.462288 O\n0.458762 0.337180 0.962288 O\n0.730548 0.648940 0.602369 O\n0.769452 0.351060 0.102369 O\n0.230548 0.851060 0.397631 O\n0.269452 0.148940 0.897631 O\n0.926261 0.096749 0.276303 O\n0.573739 0.903251 0.776303 O\n0.426261 0.403251 0.723697 O\n0.073739 0.596749 0.223697 O\n",
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"volume": 786.8656852759204,
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"formula_full": "Ni4 H28 C12 N4 O28",
"formula_reduced": "NiH7C3NO7",
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"spacegroup": 19
},
{
"id": "mp-1030516",
"created_at": "2022-09-04T14:41:51.027449Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.671841 -2.895713 0.000000\n1.671841 2.895713 0.000000\n0.000000 0.000000 38.056017\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.707649 Te\n0.333333 0.666667 0.607470 Te\n0.333333 0.666667 0.093920 Mo\n0.333333 0.666667 0.469622 Mo\n0.666667 0.333333 0.281821 W\n0.666667 0.333333 0.657568 W\n0.666667 0.333333 0.050159 Se\n0.666667 0.333333 0.425874 Se\n0.666667 0.333333 0.137673 Se\n0.666667 0.333333 0.513397 Se\n0.333333 0.666667 0.321790 S\n0.333333 0.666667 0.241804 S\n",
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],
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"formula_full": "Te2 Mo2 W2 Se4 S2",
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"formula_anonymous": "ABCDE2",
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"spacegroup": 156
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{
"id": "mp-1518073",
"created_at": "2022-09-04T14:41:48.164538Z",
"structure_string": "Sr1 Eu1 Zr1 Cr1 O6\n1.0\n-0.000000 -4.032950 -4.032950\n4.032950 0.000000 -4.032950\n4.032950 -4.032950 0.000000\nSr Eu Zr Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Zr\n-0.000000 -0.000000 0.000000 Cr\n0.757958 0.242042 0.242042 O\n0.242042 0.757958 0.757958 O\n0.757958 0.242042 0.757958 O\n0.242042 0.757958 0.242042 O\n0.757958 0.757958 0.242042 O\n0.242042 0.242042 0.757958 O\n",
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{
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"structure_string": "Ti3 Fe2 Te1 P6 O24\n1.0\n7.439184 -4.408363 0.000000\n7.439184 4.408363 0.000000\n4.826847 0.000000 7.174725\nTi Fe Te P O\n3 2 1 6 24\ndirect\n0.855899 0.855899 0.855899 Ti\n0.644795 0.644795 0.644795 Ti\n0.357017 0.357017 0.357017 Ti\n0.996480 0.996480 0.996480 Fe\n0.500477 0.500477 0.500477 Fe\n0.145400 0.145400 0.145400 Te\n0.743095 0.462174 0.043115 P\n0.462174 0.043115 0.743095 P\n0.043115 0.743095 0.462174 P\n0.950744 0.252676 0.553923 P\n0.553923 0.950744 0.252676 P\n0.252676 0.553923 0.950744 P\n0.888799 0.671872 0.509213 O\n0.671872 0.509213 0.888799 O\n0.937484 0.092669 0.744460 O\n0.509213 0.888799 0.671872 O\n0.976895 0.185256 0.403188 O\n0.757847 0.410078 0.569453 O\n0.744460 0.937484 0.092669 O\n0.569453 0.757847 0.410078 O\n0.817463 0.612720 0.000776 O\n0.410078 0.569453 0.757847 O\n0.897949 0.264477 0.051821 O\n0.612720 0.000776 0.817463 O\n0.403188 0.976895 0.185256 O\n0.092669 0.744460 0.937484 O\n0.588725 0.445847 0.238091 O\n0.185256 0.403188 0.976895 O\n0.445847 0.238091 0.588725 O\n0.264477 0.051821 0.897949 O\n0.238091 0.588725 0.445847 O\n0.000776 0.817463 0.612720 O\n0.502415 0.113746 0.312962 O\n0.051821 0.897949 0.264477 O\n0.312962 0.502415 0.113746 O\n0.113746 0.312962 0.502415 O\n",
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"formula_full": "Ti3 Fe2 Te1 P6 O24",
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