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{
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{
"id": "mp-865656",
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"structure_string": "Ti1 Mn2 W1\n1.0\n0.000000 2.982056 2.982056\n2.982056 0.000000 2.982056\n2.982056 2.982056 0.000000\nTi Mn W\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.000000 0.000000 0.000000 W\n",
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{
"id": "mp-1224631",
"created_at": "2022-09-04T14:41:11.309202Z",
"structure_string": "La40 Se48 N8\n1.0\n6.398727 26.056061 0.000000\n-6.398727 26.056061 0.000000\n0.000000 0.094295 7.923735\nLa Se N\n40 48 8\ndirect\n0.752316 0.356375 0.685898 La\n0.636220 0.254094 0.824503 La\n0.254094 0.636220 0.324503 La\n0.356375 0.752316 0.185898 La\n0.854702 0.696738 0.784223 La\n0.302814 0.145095 0.715948 La\n0.145095 0.302814 0.215948 La\n0.696738 0.854702 0.284223 La\n0.959866 0.450796 0.628633 La\n0.548858 0.039503 0.871718 La\n0.039503 0.548858 0.371718 La\n0.450796 0.959866 0.128633 La\n0.982529 0.867396 0.655168 La\n0.128962 0.018445 0.841371 La\n0.018445 0.128962 0.341371 La\n0.867396 0.982529 0.155168 La\n0.721979 0.567695 0.530260 La\n0.431460 0.278289 0.970235 La\n0.278289 0.431460 0.470235 La\n0.567695 0.721979 0.030260 La\n0.156092 0.433004 0.830204 La\n0.566235 0.843941 0.669401 La\n0.843941 0.566235 0.169401 La\n0.433004 0.156092 0.330204 La\n0.987737 0.700619 0.635412 La\n0.298516 0.012152 0.865585 La\n0.012153 0.298516 0.365585 La\n0.700619 0.987737 0.135412 La\n0.288538 0.546194 0.822186 La\n0.451604 0.713638 0.677673 La\n0.713638 0.451604 0.177673 La\n0.546194 0.288538 0.322186 La\n0.941055 0.327407 0.827899 La\n0.671125 0.059654 0.674267 La\n0.059654 0.671125 0.174267 La\n0.327407 0.941055 0.327899 La\n0.432324 0.568762 0.746516 La\n0.568762 0.432324 0.246516 La\n0.125411 0.853244 0.991979 La\n0.853244 0.125411 0.491979 La\n0.113055 0.262645 0.896572 Se\n0.737633 0.887286 0.603673 Se\n0.887286 0.737633 0.103673 Se\n0.262645 0.113055 0.396572 Se\n0.741659 0.629845 0.824493 Se\n0.370708 0.258418 0.675702 Se\n0.258418 0.370708 0.175702 Se\n0.629845 0.741659 0.324493 Se\n0.900408 0.254489 0.971174 Se\n0.748842 0.100277 0.531889 Se\n0.100277 0.748842 0.031889 Se\n0.254489 0.900408 0.471174 Se\n0.164485 0.347044 0.530229 Se\n0.653180 0.836283 0.969255 Se\n0.836283 0.653180 0.469255 Se\n0.347044 0.164485 0.030229 Se\n0.556071 0.529492 0.979455 Se\n0.466629 0.446153 0.520043 Se\n0.446153 0.466629 0.020043 Se\n0.529492 0.556071 0.479455 Se\n0.679345 0.318533 0.738592 Se\n0.318533 0.679345 0.238592 Se\n0.973253 0.100918 0.642293 Se\n0.902346 0.024941 0.850628 Se\n0.024941 0.902346 0.350628 Se\n0.100918 0.973253 0.142293 Se\n0.213057 0.716001 0.691940 Se\n0.282605 0.786104 0.816287 Se\n0.786104 0.282605 0.316287 Se\n0.716001 0.213057 0.191940 Se\n0.676152 0.536347 0.820353 Se\n0.465109 0.322289 0.679745 Se\n0.322289 0.465109 0.179745 Se\n0.536347 0.676152 0.320353 Se\n0.880406 0.876187 0.882218 Se\n0.123450 0.120786 0.618485 Se\n0.120786 0.123450 0.118485 Se\n0.876187 0.880406 0.382218 Se\n0.000019 0.500380 0.000460 Se\n0.500380 0.000019 0.500460 Se\n0.188991 0.521092 0.842360 Se\n0.479154 0.811241 0.657639 Se\n0.811241 0.479154 0.157639 Se\n0.521092 0.188991 0.342360 Se\n0.148801 0.648950 0.522666 Se\n0.350309 0.851111 0.977664 Se\n0.851111 0.350309 0.477664 Se\n0.648950 0.148801 0.022666 Se\n0.010654 0.589533 0.669188 N\n0.410550 0.989611 0.830314 N\n0.989611 0.410550 0.330314 N\n0.589533 0.010654 0.169188 N\n0.908681 0.411972 0.604454 N\n0.588650 0.090988 0.894849 N\n0.090988 0.588650 0.394849 N\n0.411972 0.908681 0.104454 N\n",
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"elements": [
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"density": 5.944321719264883,
"density_atomic": 0.036333643524816044,
"volume": 2642.179277573183,
"volume_molar": 16.574557836146685,
"formula_full": "La40 Se48 N8",
"formula_reduced": "La5Se6N",
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"energy": -647.8901142899999,
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"spacegroup": 9
},
{
"id": "mp-1218893",
"created_at": "2022-09-04T14:41:11.396245Z",
"structure_string": "Sr1 Ca2 Si6\n1.0\n1.984708 6.102337 0.000000\n-1.984708 6.102337 0.000000\n0.000000 0.430070 8.321781\nSr Ca Si\n1 2 6\ndirect\n0.500000 0.500000 0.000000 Sr\n0.169406 0.169406 0.665312 Ca\n0.830594 0.830594 0.334688 Ca\n0.918080 0.918080 0.742011 Si\n0.585929 0.585929 0.422660 Si\n0.247052 0.247052 0.084941 Si\n0.414071 0.414071 0.577340 Si\n0.081920 0.081920 0.257989 Si\n0.752948 0.752948 0.915059 Si\n",
"nsites": 9,
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"elements": [
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"Ca",
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],
"chemical_system": "Ca-Si-Sr",
"density": 2.770273662084791,
"density_atomic": 0.04464814534018214,
"volume": 201.5761221754544,
"volume_molar": 13.48799757328382,
"formula_full": "Sr1 Ca2 Si6",
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"formula_anonymous": "AB2C6",
"energy": -41.05023444,
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"updated_at": "2021-11-28T01:35:17.300000Z",
"spacegroup": 12
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{
"id": "mp-862774",
"created_at": "2022-09-04T14:41:11.398939Z",
"structure_string": "Li1 In1 Pt2\n1.0\n0.000000 3.178570 3.178570\n3.178570 0.000000 3.178570\n3.178570 3.178570 0.000000\nLi In Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 13.235239274051434,
"density_atomic": 0.062277999736807865,
"volume": 64.22813861884359,
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"formula_full": "Li1 In1 Pt2",
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"updated_at": "2021-11-28T01:35:13.801000Z",
"spacegroup": 225
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{
"id": "mp-772878",
"created_at": "2022-09-04T14:41:11.312742Z",
"structure_string": "Ba8 Sr4 I24\n1.0\n8.314576 0.000000 0.000000\n0.000000 8.585137 0.000000\n0.000000 1.532023 25.197550\nBa Sr I\n8 4 24\ndirect\n0.448288 0.768965 0.739641 Ba\n0.021182 0.668515 0.908286 Ba\n0.051712 0.768965 0.239641 Ba\n0.478818 0.668515 0.408286 Ba\n0.521182 0.331485 0.591714 Ba\n0.948288 0.231035 0.760359 Ba\n0.978818 0.331485 0.091714 Ba\n0.551712 0.231035 0.260359 Ba\n0.965454 0.842174 0.589699 Sr\n0.534546 0.842174 0.089699 Sr\n0.465454 0.157826 0.910301 Sr\n0.034546 0.157826 0.410301 Sr\n0.211679 0.971017 0.827895 I\n0.713522 0.923500 0.839341 I\n0.300894 0.864680 0.984626 I\n0.288321 0.971017 0.327895 I\n0.786478 0.923500 0.339341 I\n0.199106 0.864680 0.484626 I\n0.711563 0.638974 0.520983 I\n0.238077 0.588113 0.642262 I\n0.753683 0.538660 0.684781 I\n0.253683 0.461340 0.815219 I\n0.788437 0.638974 0.020983 I\n0.738077 0.411887 0.857738 I\n0.261923 0.588113 0.142262 I\n0.211563 0.361026 0.979017 I\n0.746317 0.538660 0.184781 I\n0.246317 0.461340 0.315219 I\n0.761923 0.411887 0.357738 I\n0.288437 0.361026 0.479017 I\n0.800894 0.135320 0.515374 I\n0.213522 0.076500 0.660659 I\n0.711679 0.028983 0.672105 I\n0.699106 0.135320 0.015374 I\n0.286478 0.076500 0.160659 I\n0.788321 0.028983 0.172105 I\n",
"nsites": 36,
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"elements": [
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"volume": 1798.6458208877432,
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"formula_full": "Ba8 Sr4 I24",
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"spacegroup": 14
},
{
"id": "mp-1183827",
"created_at": "2022-09-04T14:41:11.319316Z",
"structure_string": "Ce3 Hf1\n1.0\n-2.344796 2.344796 4.698853\n2.344796 -2.344796 4.698853\n2.344796 2.344796 -4.698853\nCe Hf\n3 1\ndirect\n0.750000 0.250000 0.500000 Ce\n0.250000 0.750000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Hf\n",
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{
"id": "mp-863029",
"created_at": "2022-09-04T14:41:11.319824Z",
"structure_string": "Er2 Cl6\n1.0\n4.869518 -8.434253 0.000000\n4.869518 8.434253 0.000000\n0.000000 0.000000 3.551403\nEr Cl\n2 6\ndirect\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.217310 0.434620 0.250000 Cl\n0.565380 0.782690 0.250000 Cl\n0.217310 0.782690 0.250000 Cl\n0.782690 0.565380 0.750000 Cl\n0.434620 0.217310 0.750000 Cl\n0.782690 0.217310 0.750000 Cl\n",
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"density": 3.1150226190736485,
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"volume": 291.71754679590435,
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"formula_full": "Er2 Cl6",
"formula_reduced": "ErCl3",
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{
"id": "mp-1204885",
"created_at": "2022-09-04T14:41:11.341289Z",
"structure_string": "Tm20 Pb16\n1.0\n-8.126116 0.000000 0.000000\n0.000000 0.000000 -8.172957\n0.000000 -15.545456 0.000000\nTm Pb\n20 16\ndirect\n0.377054 0.840866 0.879255 Tm\n0.877054 0.659134 0.620745 Tm\n0.622946 0.159134 0.379255 Tm\n0.122946 0.340866 0.120745 Tm\n0.622946 0.159134 0.120745 Tm\n0.122946 0.340866 0.379255 Tm\n0.377054 0.840866 0.620745 Tm\n0.877054 0.659134 0.879255 Tm\n0.536830 0.322982 0.900272 Tm\n0.036830 0.177018 0.599728 Tm\n0.463170 0.677018 0.400272 Tm\n0.963170 0.822982 0.099728 Tm\n0.463170 0.677018 0.099728 Tm\n0.963170 0.822982 0.400272 Tm\n0.536830 0.322982 0.599728 Tm\n0.036830 0.177018 0.900272 Tm\n0.208368 0.504335 0.750000 Tm\n0.708368 0.995665 0.750000 Tm\n0.791632 0.495665 0.250000 Tm\n0.291632 0.004335 0.250000 Tm\n0.280507 0.031723 0.042014 Pb\n0.780507 0.468277 0.457986 Pb\n0.719493 0.968277 0.542014 Pb\n0.219493 0.531723 0.957986 Pb\n0.719493 0.968277 0.957986 Pb\n0.219493 0.531723 0.542014 Pb\n0.280507 0.031723 0.457986 Pb\n0.780507 0.468277 0.042014 Pb\n0.570839 0.627299 0.750000 Pb\n0.070839 0.872701 0.750000 Pb\n0.429161 0.372701 0.250000 Pb\n0.929161 0.127299 0.250000 Pb\n0.347961 0.153303 0.750000 Pb\n0.847961 0.346697 0.750000 Pb\n0.652039 0.846697 0.250000 Pb\n0.152039 0.653303 0.250000 Pb\n",
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"volume": 1032.4420808115817,
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"formula_full": "Tm20 Pb16",
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"energy": -165.96964681000003,
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{
"id": "mp-1219859",
"created_at": "2022-09-04T14:41:11.342887Z",
"structure_string": "Pr2 Fe1 Si2 Ru1\n1.0\n4.160937 0.000000 0.000000\n0.000000 4.160937 0.000000\n0.000000 0.000000 7.047710\nPr Fe Si Ru\n2 1 2 1\ndirect\n0.500000 0.000000 0.318310 Pr\n0.000000 0.500000 0.681690 Pr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.832763 Si\n0.000000 0.500000 0.167237 Si\n0.500000 0.500000 0.000000 Ru\n",
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{
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