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{
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{
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"formula_full": "Sm4 Zn4 Rh4",
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{
"id": "mp-1183637",
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"structure_string": "Ca1 Eu1 Mg2\n1.0\n0.000000 4.135779 4.135779\n4.135779 0.000000 4.135779\n4.135779 4.135779 0.000000\nCa Eu Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"formula_full": "Ca1 Eu1 Mg2",
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"updated_at": "2021-11-28T01:34:25.870000Z",
"spacegroup": 225
},
{
"id": "mp-1863",
"created_at": "2022-09-04T14:39:08.072018Z",
"structure_string": "Si6 As6\n1.0\n1.848160 8.866450 0.000000\n-1.848160 8.866450 0.000000\n0.000000 3.887914 9.460132\nSi As\n6 6\ndirect\n0.136876 0.136876 0.590205 Si\n0.863124 0.863124 0.409795 Si\n0.231094 0.231094 0.700730 Si\n0.768906 0.768906 0.299270 Si\n0.565036 0.565036 0.908182 Si\n0.434964 0.434964 0.091818 Si\n0.142395 0.142395 0.945525 As\n0.857605 0.857605 0.054475 As\n0.176014 0.176014 0.338040 As\n0.823986 0.823986 0.661960 As\n0.545209 0.545209 0.685865 As\n0.454791 0.454791 0.314135 As\n",
"nsites": 12,
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"elements": [
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"formula_full": "Si6 As6",
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},
{
"id": "mp-1021275",
"created_at": "2022-09-04T14:39:08.139614Z",
"structure_string": "Li2 Mg12 Cr2\n1.0\n5.065918 0.000000 0.000000\n0.000000 6.220335 0.000000\n0.000000 0.000000 10.852465\nLi Mg Cr\n2 12 2\ndirect\n0.000000 0.500000 0.330600 Li\n0.000000 0.000000 0.830600 Li\n0.000000 0.741755 0.086836 Mg\n0.000000 0.258245 0.086836 Mg\n0.000000 0.000000 0.332746 Mg\n0.500000 0.254486 0.415600 Mg\n0.500000 0.745514 0.415600 Mg\n0.500000 0.000000 0.166021 Mg\n0.000000 0.241755 0.586836 Mg\n0.000000 0.758245 0.586836 Mg\n0.000000 0.500000 0.832746 Mg\n0.500000 0.754486 0.915600 Mg\n0.500000 0.245514 0.915600 Mg\n0.500000 0.500000 0.666021 Mg\n0.500000 0.500000 0.165761 Cr\n0.500000 0.000000 0.665761 Cr\n",
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"elements": [
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"volume": 341.97969776931035,
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"formula_full": "Li2 Mg12 Cr2",
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"updated_at": "2021-11-28T01:34:37.361000Z",
"spacegroup": 38
},
{
"id": "mp-753770",
"created_at": "2022-09-04T14:39:08.149686Z",
"structure_string": "Li4 Fe2 P2 C2 O14\n1.0\n5.063027 0.000000 0.000000\n-0.470397 6.325674 0.000000\n-0.452052 -0.938807 8.442402\nLi Fe P C O\n4 2 2 2 14\ndirect\n0.249611 0.965603 0.270253 Li\n0.357141 0.483192 0.283991 Li\n0.642859 0.516808 0.716009 Li\n0.750389 0.034397 0.729747 Li\n0.190059 0.748163 0.849864 Fe\n0.809941 0.251837 0.150136 Fe\n0.288479 0.257537 0.922415 P\n0.711521 0.742463 0.077585 P\n0.256900 0.751662 0.559611 C\n0.743100 0.248338 0.440389 C\n0.025610 0.719601 0.616245 O\n0.174928 0.326194 0.085755 O\n0.116512 0.059184 0.842320 O\n0.285559 0.441481 0.817362 O\n0.296997 0.748940 0.413671 O\n0.418527 0.800040 0.052603 O\n0.543472 0.214408 0.329110 O\n0.456528 0.785592 0.670890 O\n0.581473 0.199960 0.947397 O\n0.703003 0.251060 0.586329 O\n0.714441 0.558519 0.182638 O\n0.825072 0.673806 0.914245 O\n0.974390 0.280399 0.383755 O\n0.883488 0.940816 0.157680 O\n",
"nsites": 24,
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"elements": [
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"P",
"C",
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],
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"density": 2.7600256831872807,
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"formula_full": "Li4 Fe2 P2 C2 O14",
"formula_reduced": "Li2FePCO7",
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"energy": -178.21938942,
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{
"id": "mp-1190701",
"created_at": "2022-09-04T14:39:08.177905Z",
"structure_string": "Ce2 Fe17 H3\n1.0\n4.787642 -4.301873 0.000000\n4.787642 4.301873 0.000000\n0.922249 0.000000 6.370014\nCe Fe H\n2 17 3\ndirect\n0.658875 0.658875 0.658875 Ce\n0.341125 0.341125 0.341125 Ce\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.716622 0.283378 0.000000 Fe\n0.000000 0.716622 0.283378 Fe\n0.283378 0.000000 0.716622 Fe\n0.000000 0.283378 0.716622 Fe\n0.716622 0.000000 0.283378 Fe\n0.283378 0.716622 0.000000 Fe\n0.343422 0.343422 0.846941 Fe\n0.846941 0.343422 0.343422 Fe\n0.343422 0.846941 0.343422 Fe\n0.656578 0.656578 0.153059 Fe\n0.153059 0.656578 0.656578 Fe\n0.656578 0.153059 0.656578 Fe\n0.904139 0.904139 0.904139 Fe\n0.095861 0.095861 0.095861 Fe\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n",
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{
"id": "mp-1196760",
"created_at": "2022-09-04T14:39:08.187869Z",
"structure_string": "Sc10 Si20 Rh8\n1.0\n12.418332 0.000000 0.000000\n0.000000 12.418332 0.000000\n0.000000 0.000000 4.063617\nSc Si Rh\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Sc\n0.675195 0.175195 0.500000 Sc\n0.324805 0.824805 0.500000 Sc\n0.175195 0.324805 0.500000 Sc\n0.824805 0.675195 0.500000 Sc\n0.886600 0.386600 0.500000 Sc\n0.113400 0.613400 0.500000 Sc\n0.386600 0.113400 0.500000 Sc\n0.613400 0.886600 0.500000 Sc\n0.565896 0.065896 0.000000 Si\n0.434104 0.934104 0.000000 Si\n0.065896 0.434104 0.000000 Si\n0.934104 0.565896 0.000000 Si\n0.663594 0.701104 0.000000 Si\n0.336406 0.298896 0.000000 Si\n0.163594 0.798896 0.000000 Si\n0.836406 0.201104 0.000000 Si\n0.298896 0.663594 0.000000 Si\n0.701104 0.336406 0.000000 Si\n0.201104 0.163594 0.000000 Si\n0.798896 0.836406 0.000000 Si\n0.652891 0.502769 0.500000 Si\n0.347109 0.497231 0.500000 Si\n0.152891 0.997231 0.500000 Si\n0.847109 0.002769 0.500000 Si\n0.497231 0.652891 0.500000 Si\n0.502769 0.347109 0.500000 Si\n0.002769 0.152891 0.500000 Si\n0.997231 0.847109 0.500000 Si\n0.745987 0.520810 0.000000 Rh\n0.254013 0.479190 0.000000 Rh\n0.245987 0.979190 0.000000 Rh\n0.754013 0.020810 0.000000 Rh\n0.479190 0.745987 0.000000 Rh\n0.520810 0.254013 0.000000 Rh\n0.020810 0.245987 0.000000 Rh\n0.979190 0.754013 0.000000 Rh\n",
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{
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"structure_string": "Nd6 Co58 Si8 B20\n1.0\n11.177082 0.000000 0.000000\n0.000000 11.177082 0.000000\n0.000000 0.000000 7.851189\nNd Co Si B\n6 58 8 20\ndirect\n0.250000 0.750000 0.000000 Nd\n0.250000 0.250000 0.000000 Nd\n0.750000 0.750000 0.000000 Nd\n0.750000 0.250000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.338218 0.675014 0.337214 Co\n0.274561 0.000000 0.525328 Co\n0.500000 0.774561 0.525328 Co\n0.500000 0.225439 0.525328 Co\n0.836351 0.500000 0.971549 Co\n0.000000 0.663649 0.971549 Co\n0.000000 0.336351 0.971549 Co\n0.163649 0.500000 0.971549 Co\n0.663649 0.000000 0.028451 Co\n0.336351 0.000000 0.028451 Co\n0.500000 0.836351 0.028451 Co\n0.500000 0.163649 0.028451 Co\n0.886225 0.386225 0.252453 Co\n0.886225 0.613775 0.252453 Co\n0.113775 0.386225 0.252453 Co\n0.113775 0.613775 0.252453 Co\n0.613775 0.886225 0.747547 Co\n0.386225 0.113775 0.747547 Co\n0.386225 0.886225 0.747547 Co\n0.613775 0.113775 0.747547 Co\n0.890534 0.390534 0.698229 Co\n0.890534 0.609466 0.698229 Co\n0.109466 0.390534 0.698229 Co\n0.109466 0.609466 0.698229 Co\n0.609466 0.890534 0.301771 Co\n0.390534 0.109466 0.301771 Co\n0.390534 0.890534 0.301771 Co\n0.609466 0.109466 0.301771 Co\n0.338218 0.324986 0.337214 Co\n0.824986 0.161782 0.337214 Co\n0.175014 0.838218 0.337214 Co\n0.661782 0.675014 0.337214 Co\n0.161782 0.824986 0.662786 Co\n0.838218 0.175014 0.662786 Co\n0.324986 0.338218 0.662786 Co\n0.610241 0.500000 0.888909 Co\n0.161782 0.175014 0.662786 Co\n0.675014 0.338218 0.662786 Co\n0.324986 0.661782 0.662786 Co\n0.838218 0.824986 0.662786 Co\n0.725439 0.000000 0.525328 Co\n0.000000 0.889759 0.888909 Co\n0.175014 0.161782 0.337214 Co\n0.824986 0.838218 0.337214 Co\n0.000000 0.110241 0.888909 Co\n0.389759 0.500000 0.888909 Co\n0.500000 0.000000 0.531222 Co\n0.000000 0.500000 0.468778 Co\n0.110241 0.000000 0.111091 Co\n0.225439 0.500000 0.474672 Co\n0.000000 0.274561 0.474672 Co\n0.000000 0.725439 0.474672 Co\n0.774561 0.500000 0.474672 Co\n0.500000 0.610241 0.111091 Co\n0.500000 0.389759 0.111091 Co\n0.889759 0.000000 0.111091 Co\n0.675014 0.661782 0.662786 Co\n0.661782 0.324986 0.337214 Co\n0.500000 0.681487 0.824215 Si\n0.318513 0.500000 0.175785 Si\n0.000000 0.181487 0.175785 Si\n0.000000 0.818513 0.175785 Si\n0.681487 0.500000 0.175785 Si\n0.181487 0.000000 0.824215 Si\n0.818513 0.000000 0.824215 Si\n0.500000 0.318513 0.824215 Si\n0.686179 0.186179 0.517668 B\n0.313821 0.813821 0.517668 B\n0.313821 0.186179 0.517668 B\n0.686179 0.813821 0.517668 B\n0.186179 0.686179 0.482332 B\n0.186179 0.313821 0.482332 B\n0.500000 0.255870 0.261928 B\n0.500000 0.744130 0.261928 B\n0.244130 0.000000 0.261928 B\n0.755870 0.000000 0.261928 B\n0.255870 0.500000 0.738072 B\n0.000000 0.244130 0.738072 B\n0.000000 0.755870 0.738072 B\n0.744130 0.500000 0.738072 B\n0.500000 0.000000 0.148547 B\n0.000000 0.500000 0.851453 B\n0.500000 0.000000 0.893116 B\n0.000000 0.500000 0.106884 B\n0.813821 0.686179 0.482332 B\n0.813821 0.313821 0.482332 B\n",
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{
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"structure_string": "Zn2 Pb2 O6\n1.0\n5.127300 -2.758393 0.000000\n5.127300 2.758393 0.000000\n3.643335 0.000000 4.541371\nZn Pb O\n2 2 6\ndirect\n0.500040 0.500040 0.500040 Zn\n0.000040 0.000040 0.000040 Zn\n0.782235 0.782235 0.782235 Pb\n0.282235 0.282235 0.282235 Pb\n0.596627 0.873917 0.196442 O\n0.196442 0.596627 0.873917 O\n0.873917 0.196442 0.596627 O\n0.696442 0.373917 0.096627 O\n0.096627 0.696442 0.373917 O\n0.373917 0.096627 0.696442 O\n",
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"elements": [
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],
"chemical_system": "O-Pb-Zn",
"density": 8.288778142141021,
"density_atomic": 0.07784633145736354,
"volume": 128.45820493772405,
"volume_molar": 7.735933919119012,
"formula_full": "Zn2 Pb2 O6",
"formula_reduced": "ZnPbO3",
"formula_anonymous": "ABC3",
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"total_magnetization": 8.8e-06,
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"updated_at": "2021-11-28T01:34:29.318000Z",
"spacegroup": 161
},
{
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"structure_string": "La12 Si14 Br6\n1.0\n4.148780 0.000000 0.000000\n0.000000 11.887188 0.000000\n0.000000 0.000000 16.924627\nLa Si Br\n12 14 6\ndirect\n0.500000 0.342402 0.500000 La\n0.000000 0.657598 0.000000 La\n0.500000 0.357567 0.755833 La\n0.000000 0.642433 0.744167 La\n0.500000 0.357567 0.244167 La\n0.000000 0.642433 0.255833 La\n0.500000 0.064714 0.880196 La\n0.000000 0.935286 0.619804 La\n0.500000 0.064714 0.119804 La\n0.000000 0.935286 0.380196 La\n0.500000 0.357718 0.000000 La\n0.000000 0.642282 0.500000 La\n0.000000 0.152968 0.000000 Si\n0.500000 0.847032 0.500000 Si\n0.500000 0.566362 0.876644 Si\n0.000000 0.433638 0.623356 Si\n0.500000 0.566362 0.123356 Si\n0.000000 0.433638 0.376644 Si\n0.000000 0.254480 0.875530 Si\n0.500000 0.745520 0.624470 Si\n0.000000 0.254480 0.124470 Si\n0.500000 0.745520 0.375530 Si\n0.000000 0.458492 0.876315 Si\n0.500000 0.541508 0.623685 Si\n0.500000 0.541508 0.376315 Si\n0.000000 0.458492 0.123685 Si\n0.500000 0.108377 0.692134 Br\n0.000000 0.891623 0.807866 Br\n0.000000 0.137861 0.500000 Br\n0.500000 0.862139 0.000000 Br\n0.500000 0.108377 0.307866 Br\n0.000000 0.891623 0.192134 Br\n",
"nsites": 32,
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"elements": [
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"Si",
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],
"chemical_system": "Br-La-Si",
"density": 5.05215174762815,
"density_atomic": 0.038338166142884204,
"volume": 834.6773781703013,
"volume_molar": 15.707952064154082,
"formula_full": "La12 Si14 Br6",
"formula_reduced": "La6Si7Br3",
"formula_anonymous": "A3B6C7",
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"updated_at": "2021-11-28T01:34:36.333000Z",
"spacegroup": 59
},
{
"id": "mp-764581",
"created_at": "2022-09-04T14:39:08.064228Z",
"structure_string": "Li6 V3 Fe3 P6 O24 F6\n1.0\n5.224733 0.000000 0.000000\n-2.378356 7.019857 0.000000\n-0.638746 -1.373719 14.941114\nLi V Fe P O F\n6 3 3 6 24 6\ndirect\n0.935707 0.016538 0.204782 Li\n0.731073 0.649220 0.461548 Li\n0.396879 0.315738 0.128195 Li\n0.603121 0.684262 0.871805 Li\n0.268927 0.350780 0.538452 Li\n0.064293 0.983462 0.795218 Li\n0.000000 0.500000 0.000000 V\n0.666503 0.666755 0.666688 V\n0.333497 0.333245 0.333312 V\n0.000000 0.000000 0.000000 Fe\n0.666867 0.166807 0.666651 Fe\n0.333133 0.833193 0.333349 Fe\n0.891040 0.451728 0.213733 P\n0.775753 0.214894 0.453212 P\n0.557191 0.117399 0.880035 P\n0.442809 0.882601 0.119965 P\n0.224247 0.785106 0.546788 P\n0.108960 0.548272 0.786267 P\n0.987600 0.347722 0.737342 O\n0.861312 0.210803 0.553268 O\n0.761570 0.001782 0.887958 O\n0.654040 0.014237 0.403994 O\n0.805487 0.457597 0.113857 O\n0.952248 0.670266 0.583963 O\n0.907589 0.665672 0.778535 O\n0.618539 0.336670 0.250344 O\n0.677220 0.318264 0.928802 O\n0.574401 0.332197 0.445178 O\n0.472207 0.123192 0.780354 O\n0.714043 0.996358 0.081546 O\n0.285957 0.003642 0.918454 O\n0.527793 0.876808 0.219646 O\n0.425599 0.667803 0.554822 O\n0.322780 0.681736 0.071198 O\n0.381461 0.663330 0.749656 O\n0.092411 0.334328 0.221465 O\n0.047752 0.329734 0.416037 O\n0.194513 0.542403 0.886143 O\n0.345960 0.985763 0.596006 O\n0.238430 0.998218 0.112042 O\n0.138688 0.789197 0.446732 O\n0.012400 0.652278 0.262658 O\n0.846292 0.714070 0.975794 F\n0.820709 0.955180 0.690732 F\n0.512830 0.378275 0.642478 F\n0.487170 0.621725 0.357522 F\n0.179291 0.044820 0.309268 F\n0.153708 0.285930 0.024206 F\n",
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"elements": [
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"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.169074092449063,
"density_atomic": 0.08759229211464656,
"volume": 547.9934231789989,
"volume_molar": 6.875194854037871,
"formula_full": "Li6 V3 Fe3 P6 O24 F6",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -356.13751223,
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"updated_at": "2021-11-28T01:34:44.331000Z",
"spacegroup": 2
}
]
}