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{
"count": 146323,
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"results": [
{
"id": "mp-649327",
"created_at": "2022-09-04T14:43:58.917574Z",
"structure_string": "Mo24 Pb4 Br56\n1.0\n13.871940 0.000000 0.000000\n0.000000 13.871940 0.000000\n0.000000 0.000000 13.871940\nMo Pb Br\n24 4 56\ndirect\n0.877888 0.277375 0.215212 Mo\n0.777375 0.715212 0.622112 Mo\n0.784788 0.877888 0.722625 Mo\n0.122112 0.722625 0.215212 Mo\n0.722625 0.215212 0.122112 Mo\n0.784788 0.122112 0.277375 Mo\n0.377888 0.222625 0.715212 Mo\n0.377888 0.777375 0.284788 Mo\n0.215212 0.122112 0.722625 Mo\n0.284788 0.377888 0.777375 Mo\n0.877888 0.722625 0.784788 Mo\n0.777375 0.284788 0.377888 Mo\n0.622112 0.222625 0.284788 Mo\n0.722625 0.784788 0.877888 Mo\n0.284788 0.622112 0.222625 Mo\n0.715212 0.622112 0.777375 Mo\n0.277375 0.215212 0.877888 Mo\n0.222625 0.284788 0.622112 Mo\n0.715212 0.377888 0.222625 Mo\n0.122112 0.277375 0.784788 Mo\n0.277375 0.784788 0.122112 Mo\n0.222625 0.715212 0.377888 Mo\n0.215212 0.877888 0.277375 Mo\n0.622112 0.777375 0.715212 Mo\n0.750000 0.750000 0.250000 Pb\n0.250000 0.250000 0.250000 Pb\n0.250000 0.750000 0.750000 Pb\n0.750000 0.250000 0.750000 Pb\n0.383724 0.383724 0.616276 Br\n0.130889 0.562920 0.314144 Br\n0.557020 0.178912 0.661720 Br\n0.821088 0.661720 0.442980 Br\n0.178912 0.338280 0.442980 Br\n0.814144 0.369111 0.062920 Br\n0.321088 0.838280 0.942980 Br\n0.630889 0.937080 0.814144 Br\n0.062920 0.185856 0.630889 Br\n0.321088 0.161720 0.057020 Br\n0.116276 0.883724 0.116276 Br\n0.116276 0.116276 0.883724 Br\n0.821088 0.338280 0.557020 Br\n0.869111 0.562920 0.685856 Br\n0.057020 0.321088 0.161720 Br\n0.178912 0.661720 0.557020 Br\n0.616276 0.383724 0.383724 Br\n0.562920 0.314144 0.130889 Br\n0.685856 0.130889 0.437080 Br\n0.369111 0.937080 0.185856 Br\n0.442980 0.821088 0.661720 Br\n0.557020 0.821088 0.338280 Br\n0.883724 0.883724 0.883724 Br\n0.057020 0.678912 0.838280 Br\n0.314144 0.869111 0.437080 Br\n0.937080 0.185856 0.369111 Br\n0.383724 0.616276 0.383724 Br\n0.437080 0.685856 0.130889 Br\n0.937080 0.814144 0.630889 Br\n0.678912 0.838280 0.057020 Br\n0.838280 0.057020 0.678912 Br\n0.062920 0.814144 0.369111 Br\n0.185856 0.630889 0.062920 Br\n0.942980 0.321088 0.838280 Br\n0.130889 0.437080 0.685856 Br\n0.369111 0.062920 0.814144 Br\n0.942980 0.678912 0.161720 Br\n0.661720 0.557020 0.178912 Br\n0.869111 0.437080 0.314144 Br\n0.883724 0.116276 0.116276 Br\n0.338280 0.557020 0.821088 Br\n0.814144 0.630889 0.937080 Br\n0.338280 0.442980 0.178912 Br\n0.678912 0.161720 0.942980 Br\n0.661720 0.442980 0.821088 Br\n0.562920 0.685856 0.869111 Br\n0.185856 0.369111 0.937080 Br\n0.437080 0.314144 0.869111 Br\n0.161720 0.057020 0.321088 Br\n0.685856 0.869111 0.562920 Br\n0.616276 0.616276 0.616276 Br\n0.314144 0.130889 0.562920 Br\n0.630889 0.062920 0.185856 Br\n0.838280 0.942980 0.321088 Br\n0.442980 0.178912 0.338280 Br\n0.161720 0.942980 0.678912 Br\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mo",
"Pb",
"Br"
],
"chemical_system": "Br-Mo-Pb",
"density": 4.731435236510219,
"density_atomic": 0.031467894174883236,
"volume": 2669.3873931686976,
"volume_molar": 19.137412648370667,
"formula_full": "Mo24 Pb4 Br56",
"formula_reduced": "Mo6PbBr14",
"formula_anonymous": "AB6C14",
"energy": -458.55844208,
"energy_per_atom": -5.459029072380953,
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"band_gap": 2.2911,
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"total_magnetization": 0.0348115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.218000Z",
"spacegroup": 201
},
{
"id": "mp-680135",
"created_at": "2022-09-04T14:42:18.832845Z",
"structure_string": "Cu12 Bi28 Pb12 S60\n1.0\n4.042923 0.000000 0.000000\n0.000000 11.836246 0.000000\n0.000000 0.000000 55.856641\nCu Bi Pb S\n12 28 12 60\ndirect\n0.250000 0.228434 0.941464 Cu\n0.750000 0.271566 0.441464 Cu\n0.750000 0.269370 0.242313 Cu\n0.250000 0.730630 0.757687 Cu\n0.250000 0.732983 0.958149 Cu\n0.750000 0.767017 0.458149 Cu\n0.250000 0.230630 0.742313 Cu\n0.250000 0.232983 0.541851 Cu\n0.750000 0.267017 0.041851 Cu\n0.750000 0.771566 0.058536 Cu\n0.750000 0.769370 0.257687 Cu\n0.250000 0.728434 0.558536 Cu\n0.750000 0.152109 0.892209 Bi\n0.750000 0.984288 0.365482 Bi\n0.750000 0.478722 0.935795 Bi\n0.250000 0.015712 0.634518 Bi\n0.250000 0.518621 0.665984 Bi\n0.750000 0.652109 0.607791 Bi\n0.250000 0.348152 0.192763 Bi\n0.750000 0.978722 0.564205 Bi\n0.250000 0.018621 0.834016 Bi\n0.250000 0.517338 0.263208 Bi\n0.750000 0.981379 0.165984 Bi\n0.250000 0.013297 0.037554 Bi\n0.750000 0.481379 0.334016 Bi\n0.250000 0.017338 0.236792 Bi\n0.750000 0.484288 0.134518 Bi\n0.750000 0.651848 0.807237 Bi\n0.750000 0.982662 0.763208 Bi\n0.250000 0.848152 0.307237 Bi\n0.750000 0.486703 0.537554 Bi\n0.250000 0.513297 0.462446 Bi\n0.250000 0.847891 0.107791 Bi\n0.250000 0.515712 0.865482 Bi\n0.750000 0.151848 0.692763 Bi\n0.250000 0.021278 0.435795 Bi\n0.750000 0.986703 0.962446 Bi\n0.250000 0.521278 0.064205 Bi\n0.250000 0.347891 0.392209 Bi\n0.750000 0.482662 0.736792 Bi\n0.750000 0.174108 0.299183 Pb\n0.250000 0.326359 0.599747 Pb\n0.750000 0.674108 0.200817 Pb\n0.750000 0.668617 0.001908 Pb\n0.750000 0.168617 0.498092 Pb\n0.250000 0.826359 0.900253 Pb\n0.250000 0.325892 0.799183 Pb\n0.250000 0.825892 0.700817 Pb\n0.250000 0.831383 0.501908 Pb\n0.250000 0.331383 0.998092 Pb\n0.750000 0.173641 0.099747 Pb\n0.750000 0.673641 0.400253 Pb\n0.750000 0.450589 0.226313 S\n0.250000 0.216017 0.260302 S\n0.250000 0.708633 0.838643 S\n0.750000 0.619879 0.690474 S\n0.750000 0.453694 0.028989 S\n0.250000 0.049411 0.726313 S\n0.250000 0.047459 0.925290 S\n0.250000 0.880121 0.190474 S\n0.750000 0.127468 0.410975 S\n0.750000 0.952541 0.074710 S\n0.250000 0.712727 0.439715 S\n0.750000 0.122560 0.211898 S\n0.750000 0.118053 0.610036 S\n0.750000 0.287273 0.560285 S\n0.750000 0.787273 0.939715 S\n0.250000 0.210461 0.860860 S\n0.750000 0.291367 0.161357 S\n0.250000 0.546234 0.171677 S\n0.250000 0.208633 0.661357 S\n0.250000 0.721637 0.040136 S\n0.750000 0.452541 0.425290 S\n0.250000 0.046234 0.328323 S\n0.250000 0.380121 0.309526 S\n0.750000 0.453766 0.828323 S\n0.750000 0.622560 0.288102 S\n0.750000 0.289539 0.360860 S\n0.750000 0.950589 0.273687 S\n0.250000 0.872532 0.589025 S\n0.750000 0.953766 0.671677 S\n0.250000 0.877440 0.788102 S\n0.250000 0.883117 0.987706 S\n0.750000 0.116883 0.012294 S\n0.250000 0.046878 0.128817 S\n0.250000 0.549411 0.773687 S\n0.750000 0.791367 0.338643 S\n0.750000 0.278363 0.959864 S\n0.250000 0.221637 0.459864 S\n0.750000 0.618053 0.889964 S\n0.250000 0.212727 0.060285 S\n0.250000 0.383117 0.512294 S\n0.250000 0.381947 0.110036 S\n0.250000 0.377440 0.711898 S\n0.750000 0.953694 0.471011 S\n0.750000 0.778363 0.540136 S\n0.250000 0.372532 0.910975 S\n0.750000 0.789539 0.139140 S\n0.250000 0.546306 0.971011 S\n0.250000 0.546878 0.371183 S\n0.250000 0.881947 0.389964 S\n0.750000 0.119879 0.809526 S\n0.750000 0.783983 0.739698 S\n0.250000 0.716017 0.239698 S\n0.250000 0.710461 0.639140 S\n0.250000 0.547459 0.574710 S\n0.750000 0.953122 0.871183 S\n0.750000 0.453122 0.628817 S\n0.750000 0.283983 0.760302 S\n0.750000 0.616883 0.487706 S\n0.750000 0.627468 0.089025 S\n0.250000 0.046306 0.528989 S\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"Pb",
"S"
],
"chemical_system": "Bi-Cu-Pb-S",
"density": 6.848823565432135,
"density_atomic": 0.04190190370813959,
"volume": 2672.9095837773025,
"volume_molar": 14.37199799308922,
"formula_full": "Cu12 Bi28 Pb12 S60",
"formula_reduced": "Cu3Bi7(PbS5)3",
"formula_anonymous": "A3B3C7D15",
"energy": -520.04376052,
"energy_per_atom": -4.6432478617857145,
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"updated_at": "2021-11-28T01:35:43.498000Z",
"spacegroup": 62
},
{
"id": "mp-30783",
"created_at": "2022-09-04T14:44:22.846059Z",
"structure_string": "Sr18 Mg76\n1.0\n5.259082 -9.108998 0.000000\n5.259082 9.108998 0.000000\n0.000000 0.000000 27.900247\nSr Mg\n18 76\ndirect\n0.522765 0.045530 0.250000 Sr\n0.477235 0.522765 0.750000 Sr\n0.045530 0.522765 0.750000 Sr\n0.954470 0.477235 0.250000 Sr\n0.522765 0.477235 0.250000 Sr\n0.477235 0.954470 0.750000 Sr\n0.138760 0.277519 0.062753 Sr\n0.861240 0.138760 0.562753 Sr\n0.277519 0.138760 0.562753 Sr\n0.722481 0.861240 0.062753 Sr\n0.138760 0.861240 0.062753 Sr\n0.861240 0.722481 0.937247 Sr\n0.861240 0.138760 0.937247 Sr\n0.861240 0.722481 0.562753 Sr\n0.277519 0.138760 0.937247 Sr\n0.722481 0.861240 0.437247 Sr\n0.138760 0.277519 0.437247 Sr\n0.138760 0.861240 0.437247 Sr\n0.000000 0.000000 0.157385 Mg\n0.000000 0.000000 0.657385 Mg\n0.000000 0.000000 0.842615 Mg\n0.000000 0.000000 0.342615 Mg\n0.333333 0.666667 0.042005 Mg\n0.666667 0.333333 0.542005 Mg\n0.666667 0.333333 0.957995 Mg\n0.333333 0.666667 0.457995 Mg\n0.333333 0.666667 0.157013 Mg\n0.666667 0.333333 0.657013 Mg\n0.666667 0.333333 0.842987 Mg\n0.333333 0.666667 0.342987 Mg\n0.333333 0.666667 0.650717 Mg\n0.666667 0.333333 0.150717 Mg\n0.666667 0.333333 0.349283 Mg\n0.333333 0.666667 0.849283 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.901762 0.803524 0.250000 Mg\n0.098238 0.901762 0.750000 Mg\n0.803524 0.901762 0.750000 Mg\n0.196476 0.098238 0.250000 Mg\n0.901762 0.098238 0.250000 Mg\n0.098238 0.196476 0.750000 Mg\n0.234028 0.468056 0.554869 Mg\n0.765972 0.234028 0.054869 Mg\n0.468056 0.234028 0.054869 Mg\n0.531944 0.765972 0.554869 Mg\n0.234028 0.765972 0.554869 Mg\n0.765972 0.531944 0.445131 Mg\n0.765972 0.234028 0.445131 Mg\n0.765972 0.531944 0.054869 Mg\n0.468056 0.234028 0.445131 Mg\n0.531944 0.765972 0.945131 Mg\n0.234028 0.468056 0.945131 Mg\n0.234028 0.765972 0.945131 Mg\n0.504853 0.009706 0.618977 Mg\n0.495147 0.504853 0.118977 Mg\n0.009706 0.504853 0.118977 Mg\n0.990294 0.495147 0.618977 Mg\n0.504853 0.495147 0.618977 Mg\n0.495147 0.990294 0.381023 Mg\n0.495147 0.504853 0.381023 Mg\n0.495147 0.990294 0.118977 Mg\n0.009706 0.504853 0.381023 Mg\n0.990294 0.495147 0.881023 Mg\n0.504853 0.009706 0.881023 Mg\n0.504853 0.495147 0.881023 Mg\n0.167589 0.335178 0.653782 Mg\n0.832411 0.167589 0.153782 Mg\n0.335178 0.167589 0.153782 Mg\n0.664822 0.832411 0.653782 Mg\n0.167589 0.832411 0.653782 Mg\n0.832411 0.664822 0.346218 Mg\n0.832411 0.167589 0.346218 Mg\n0.832411 0.664822 0.153782 Mg\n0.335178 0.167589 0.346218 Mg\n0.664822 0.832411 0.846218 Mg\n0.167589 0.335178 0.846218 Mg\n0.167589 0.832411 0.846218 Mg\n0.169947 0.339895 0.189830 Mg\n0.830053 0.169947 0.689830 Mg\n0.339895 0.169947 0.689830 Mg\n0.660105 0.830053 0.189830 Mg\n0.169947 0.830053 0.189830 Mg\n0.830053 0.660105 0.810170 Mg\n0.830053 0.169947 0.810170 Mg\n0.830053 0.660105 0.689830 Mg\n0.339895 0.169947 0.810170 Mg\n0.660105 0.830053 0.310170 Mg\n0.169947 0.339895 0.310170 Mg\n0.169947 0.830053 0.310170 Mg\n",
"nsites": 94,
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"elements": [
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],
"chemical_system": "Mg-Sr",
"density": 2.1271953916826654,
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"volume": 2673.120847080754,
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"formula_full": "Sr18 Mg76",
"formula_reduced": "Sr9Mg38",
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"energy": -149.47699721,
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"updated_at": "2021-11-28T01:36:40.772000Z",
"spacegroup": 194
},
{
"id": "mp-15125",
"created_at": "2022-09-04T14:48:04.282712Z",
"structure_string": "Rb16 Cd8 Si40 O96\n1.0\n13.622084 0.000000 0.000000\n0.000000 13.892559 0.000000\n0.000000 0.000000 14.125496\nRb Cd Si O\n16 8 40 96\ndirect\n0.124940 0.127878 0.145191 Rb\n0.624940 0.372122 0.854809 Rb\n0.875060 0.627878 0.354809 Rb\n0.375060 0.872122 0.645191 Rb\n0.875060 0.872122 0.854809 Rb\n0.375060 0.627878 0.145191 Rb\n0.124940 0.372122 0.645191 Rb\n0.624940 0.127878 0.354809 Rb\n0.866201 0.377479 0.121430 Rb\n0.366201 0.122521 0.878570 Rb\n0.133799 0.877479 0.378570 Rb\n0.633799 0.622521 0.621430 Rb\n0.133799 0.622521 0.878570 Rb\n0.633799 0.877479 0.121430 Rb\n0.866201 0.122521 0.621430 Rb\n0.366201 0.377479 0.378570 Rb\n0.387067 0.837948 0.939297 Cd\n0.887067 0.662052 0.060703 Cd\n0.612933 0.337948 0.560703 Cd\n0.112933 0.162052 0.439297 Cd\n0.612933 0.162052 0.060703 Cd\n0.112933 0.337948 0.939297 Cd\n0.387067 0.662052 0.439297 Cd\n0.887067 0.837948 0.560703 Cd\n0.342525 0.913100 0.160385 Si\n0.842525 0.586900 0.839615 Si\n0.657475 0.413100 0.339615 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{
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{
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{
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{
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}