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{
"id": "mp-1199243",
"created_at": "2022-09-04T14:40:56.608822Z",
"structure_string": "Cs6 Ho21 S34 Cl1\n1.0\n9.806596 8.630614 0.000000\n-9.806596 8.630614 0.000000\n0.000000 8.176832 10.197601\nCs Ho S Cl\n6 21 34 1\ndirect\n0.051529 0.805980 0.729277 Cs\n0.805980 0.051529 0.729277 Cs\n0.948471 0.194020 0.270723 Cs\n0.194020 0.948471 0.270723 Cs\n0.768354 0.768354 0.584935 Cs\n0.231646 0.231646 0.415065 Cs\n0.698554 0.301446 0.000000 Ho\n0.301446 0.698554 0.000000 Ho\n0.045418 0.463043 0.751323 Ho\n0.463043 0.045418 0.751323 Ho\n0.954582 0.536957 0.248677 Ho\n0.536957 0.954582 0.248677 Ho\n0.828583 0.427441 0.623161 Ho\n0.427441 0.828583 0.623161 Ho\n0.171417 0.572559 0.376839 Ho\n0.572559 0.171417 0.376839 Ho\n0.900432 0.099568 0.000000 Ho\n0.099568 0.900432 0.000000 Ho\n0.261109 0.465301 0.893394 Ho\n0.465301 0.261109 0.893394 Ho\n0.738891 0.534699 0.106606 Ho\n0.534699 0.738891 0.106606 Ho\n0.399749 0.600251 0.500000 Ho\n0.600251 0.399749 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.243384 0.243384 0.743023 Ho\n0.756616 0.756616 0.256977 Ho\n0.682441 0.682441 0.941689 S\n0.317559 0.317559 0.058311 S\n0.058677 0.058677 0.821096 S\n0.941323 0.941323 0.178904 S\n0.089364 0.289986 0.922375 S\n0.289986 0.089364 0.922375 S\n0.910636 0.710014 0.077625 S\n0.710014 0.910636 0.077625 S\n0.881675 0.485928 0.936046 S\n0.485928 0.881675 0.936046 S\n0.118325 0.514072 0.063954 S\n0.514072 0.118325 0.063954 S\n0.867134 0.273573 0.814258 S\n0.273573 0.867134 0.814258 S\n0.132866 0.726427 0.185742 S\n0.726427 0.132866 0.185742 S\n0.245820 0.632270 0.689267 S\n0.632270 0.245820 0.689267 S\n0.754180 0.367730 0.310733 S\n0.367730 0.754180 0.310733 S\n0.012727 0.607981 0.558225 S\n0.607981 0.012727 0.558225 S\n0.987273 0.392019 0.441775 S\n0.392019 0.987273 0.441775 S\n0.213390 0.422375 0.563243 S\n0.422375 0.213390 0.563243 S\n0.786610 0.577625 0.436757 S\n0.577625 0.786610 0.436757 S\n0.650572 0.449273 0.819336 S\n0.449273 0.650572 0.819336 S\n0.349428 0.550727 0.180664 S\n0.550727 0.349428 0.180664 S\n0.425317 0.425317 0.692381 S\n0.574683 0.574683 0.307619 S\n0.000000 0.000000 0.500000 Cl\n",
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"formula_full": "Cs6 Ho21 S34 Cl1",
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"spacegroup": 12
},
{
"id": "mp-1224081",
"created_at": "2022-09-04T14:47:10.983246Z",
"structure_string": "In2 Cu1 Se3 Br1\n1.0\n5.841031 0.000000 0.000000\n-0.028304 5.900572 0.000000\n-2.855275 -2.946963 5.921552\nIn Cu Se Br\n2 1 3 1\ndirect\n0.254941 0.752965 0.471652 In\n0.974561 0.023497 0.014313 In\n0.534057 0.473592 0.019875 Cu\n0.833461 0.872410 0.254315 Se\n0.404759 0.357320 0.253366 Se\n0.624213 0.152379 0.736062 Se\n0.124007 0.617838 0.750417 Br\n",
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"chemical_system": "Br-Cu-In-Se",
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"formula_full": "In2 Cu1 Se3 Br1",
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},
{
"id": "mp-594",
"created_at": "2022-09-04T14:43:09.379459Z",
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{
"id": "mp-1214413",
"created_at": "2022-09-04T14:42:42.367973Z",
"structure_string": "Ba1 Cu5 Ag1 P2\n1.0\n4.111769 0.000000 0.000000\n0.000000 4.111769 0.000000\n0.000000 0.000000 9.206927\nBa Cu Ag P\n1 5 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.188447 Cu\n0.000000 0.500000 0.811553 Cu\n0.500000 0.000000 0.188447 Cu\n0.500000 0.000000 0.811553 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.298392 P\n0.000000 0.000000 0.701608 P\n",
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},
{
"id": "mp-1026745",
"created_at": "2022-09-04T14:47:12.530424Z",
"structure_string": "La1 Mg14 Cd1\n1.0\n6.574963 0.011123 0.000000\n-3.277849 5.677400 0.000000\n0.000000 0.000000 10.366804\nLa Mg Cd\n1 14 1\ndirect\n0.163979 0.331989 0.125000 La\n0.166441 0.333220 0.625000 Mg\n0.165663 0.832831 0.625000 Mg\n0.659543 0.320936 0.125000 Mg\n0.666797 0.333930 0.625000 Mg\n0.659543 0.838606 0.125000 Mg\n0.666797 0.832866 0.625000 Mg\n0.336173 0.163353 0.382413 Mg\n0.336173 0.163353 0.867587 Mg\n0.336173 0.672821 0.382413 Mg\n0.336173 0.672821 0.867587 Mg\n0.827787 0.163894 0.383776 Mg\n0.827787 0.163894 0.866224 Mg\n0.834591 0.667296 0.369236 Mg\n0.834591 0.667296 0.880764 Mg\n0.181789 0.840894 0.125000 Cd\n",
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{
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"structure_string": "Dy1 P1 Pt1\n1.0\n2.067924 -3.581750 0.000000\n2.067924 3.581750 0.000000\n0.000000 0.000000 3.880826\nDy P Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.666667 0.333333 0.500000 P\n0.333333 0.666667 0.500000 Pt\n",
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{
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"created_at": "2022-09-04T14:48:01.589324Z",
"structure_string": "H12 C4 S4 N4 O4 F8\n1.0\n4.001720 6.160161 0.000000\n-4.001720 6.160161 0.000000\n0.000000 1.207974 11.342423\nH C S N O F\n12 4 4 4 4 8\ndirect\n0.666066 0.487808 0.836395 H\n0.512192 0.333934 0.663605 H\n0.333934 0.512192 0.163605 H\n0.487808 0.666066 0.336395 H\n0.552869 0.677751 0.938836 H\n0.322249 0.447131 0.561164 H\n0.447131 0.322249 0.061164 H\n0.677751 0.552869 0.438836 H\n0.562864 0.744325 0.784024 H\n0.255675 0.437136 0.715976 H\n0.437136 0.255675 0.215976 H\n0.744325 0.562864 0.284024 H\n0.642923 0.639613 0.855449 C\n0.360387 0.357077 0.644551 C\n0.357077 0.360387 0.144551 C\n0.639613 0.642923 0.355449 C\n0.884816 0.795293 0.911981 S\n0.204707 0.115184 0.588019 S\n0.115184 0.204707 0.088019 S\n0.795293 0.884816 0.411981 S\n0.841214 0.639625 0.862816 N\n0.360375 0.158786 0.637184 N\n0.158786 0.360375 0.137184 N\n0.639625 0.841214 0.362816 N\n0.084850 0.776469 0.916330 O\n0.223531 0.915150 0.583670 O\n0.915150 0.223531 0.083670 O\n0.776469 0.084850 0.416330 O\n0.777028 0.852665 0.040578 F\n0.147335 0.222972 0.459422 F\n0.222972 0.147335 0.959422 F\n0.852665 0.777028 0.540578 F\n0.758785 0.015819 0.855103 F\n0.984181 0.241215 0.644897 F\n0.241215 0.984181 0.144897 F\n0.015819 0.758785 0.355103 F\n",
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{
"id": "mp-1213049",
"created_at": "2022-09-04T14:41:49.561994Z",
"structure_string": "Cs2 Tm2 Mo4 O16\n1.0\n5.279764 5.418329 0.000000\n-5.279764 5.418329 0.000000\n0.000000 5.069548 5.867053\nCs Tm Mo O\n2 2 4 16\ndirect\n0.196479 0.803521 0.750000 Cs\n0.803521 0.196479 0.250000 Cs\n0.770925 0.229075 0.750000 Tm\n0.229075 0.770925 0.250000 Tm\n0.696964 0.693034 0.767294 Mo\n0.303036 0.306966 0.232706 Mo\n0.306966 0.303036 0.732706 Mo\n0.693034 0.696964 0.267294 Mo\n0.617398 0.758890 0.565617 O\n0.382602 0.241110 0.434383 O\n0.241110 0.382602 0.934383 O\n0.758890 0.617398 0.065617 O\n0.379938 0.065848 0.879590 O\n0.620062 0.934152 0.120410 O\n0.934152 0.620062 0.620410 O\n0.065848 0.379938 0.379590 O\n0.586191 0.368190 0.965234 O\n0.413809 0.631810 0.034766 O\n0.631810 0.413809 0.534766 O\n0.368190 0.586191 0.465234 O\n0.787590 0.950591 0.699380 O\n0.212410 0.049409 0.300620 O\n0.049409 0.212410 0.800620 O\n0.950591 0.787590 0.199380 O\n",
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{
"id": "mp-754248",
"created_at": "2022-09-04T14:41:34.096759Z",
"structure_string": "Li4 Mn6 Nb2 O16\n1.0\n3.014308 -5.220600 0.000200\n9.327687 1.904405 5.038561\n-3.014173 1.740089 4.922050\nLi Mn Nb O\n4 6 2 16\ndirect\n0.874177 0.188747 0.937088 Li\n0.874192 0.688726 0.437095 Li\n0.125809 0.311279 0.562904 Li\n0.125823 0.811257 0.062911 Li\n0.499981 0.000017 0.499985 Mn\n0.000007 0.000002 0.500019 Mn\n0.500030 0.999968 0.000015 Mn\n0.500044 0.500000 0.000001 Mn\n0.999959 0.499986 0.999996 Mn\n0.499984 0.499981 0.500013 Mn\n0.500010 0.749996 0.750004 Nb\n0.499997 0.250007 0.249997 Nb\n0.726098 0.410833 0.863045 O\n0.726086 0.910848 0.363043 O\n0.273912 0.089155 0.636956 O\n0.273903 0.589168 0.136950 O\n0.734516 0.628104 0.097084 O\n0.734493 0.128116 0.597059 O\n0.274847 0.628091 0.637418 O\n0.274853 0.128108 0.137420 O\n0.734507 0.628110 0.637420 O\n0.734490 0.128123 0.137428 O\n0.265506 0.871882 0.862569 O\n0.265491 0.371894 0.362576 O\n0.725144 0.871899 0.862576 O\n0.725154 0.371913 0.362579 O\n0.265504 0.871890 0.402937 O\n0.265483 0.371902 0.902912 O\n",
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{
"id": "mp-1026674",
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"structure_string": "Na1 Sr1 Mg14\n1.0\n6.666898 0.000000 -0.000000\n-3.333449 5.773703 0.000000\n-0.000000 0.000000 10.516620\nNa Sr Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Na\n0.166667 0.333333 0.625000 Sr\n0.168992 0.834496 0.125000 Mg\n0.173521 0.836760 0.625000 Mg\n0.665504 0.331008 0.125000 Mg\n0.663240 0.326479 0.625000 Mg\n0.665504 0.834496 0.125000 Mg\n0.663240 0.836760 0.625000 Mg\n0.338414 0.161586 0.369632 Mg\n0.338414 0.161586 0.880368 Mg\n0.338414 0.676829 0.369632 Mg\n0.338414 0.676829 0.880368 Mg\n0.823171 0.161586 0.369632 Mg\n0.823171 0.161586 0.880368 Mg\n0.833333 0.666667 0.377649 Mg\n0.833333 0.666667 0.872351 Mg\n",
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 6.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.428000Z",
"spacegroup": 187
},
{
"id": "mp-571478",
"created_at": "2022-09-04T14:46:05.425386Z",
"structure_string": "Sn4 Hg28 As16 I24\n1.0\n13.504710 0.000000 0.000000\n0.000000 13.504710 0.000000\n0.000000 0.000000 13.504710\nSn Hg As I\n4 28 16 24\ndirect\n0.764977 0.764977 0.764977 Sn\n0.235023 0.264977 0.735023 Sn\n0.264977 0.735023 0.235023 Sn\n0.735023 0.235023 0.264977 Sn\n0.318307 0.097976 0.076474 Hg\n0.068806 0.499781 0.751055 Hg\n0.431194 0.500219 0.251055 Hg\n0.931194 0.999781 0.748945 Hg\n0.535098 0.464902 0.964902 Hg\n0.681693 0.597976 0.423526 Hg\n0.576474 0.181693 0.902024 Hg\n0.035098 0.035098 0.035098 Hg\n0.181693 0.902024 0.576474 Hg\n0.248945 0.568806 0.000219 Hg\n0.902024 0.576474 0.181693 Hg\n0.251055 0.431194 0.500219 Hg\n0.748945 0.931194 0.999781 Hg\n0.499781 0.751055 0.068806 Hg\n0.597976 0.423526 0.681693 Hg\n0.097976 0.076474 0.318307 Hg\n0.818307 0.402024 0.923526 Hg\n0.923526 0.818307 0.402024 Hg\n0.500219 0.251055 0.431194 Hg\n0.402024 0.923526 0.818307 Hg\n0.464902 0.964902 0.535098 Hg\n0.423526 0.681693 0.597976 Hg\n0.076474 0.318307 0.097976 Hg\n0.999781 0.748945 0.931194 Hg\n0.568806 0.000219 0.248945 Hg\n0.964902 0.535098 0.464902 Hg\n0.751055 0.068806 0.499781 Hg\n0.000219 0.248945 0.568806 Hg\n0.963819 0.463819 0.036181 As\n0.536181 0.536181 0.536181 As\n0.073767 0.426233 0.573767 As\n0.069162 0.569162 0.930838 As\n0.856357 0.643643 0.356357 As\n0.643643 0.356357 0.856357 As\n0.036181 0.963819 0.463819 As\n0.430838 0.430838 0.430838 As\n0.143643 0.143643 0.143643 As\n0.573767 0.073767 0.426233 As\n0.569162 0.930838 0.069162 As\n0.930838 0.069162 0.569162 As\n0.426233 0.573767 0.073767 As\n0.356357 0.856357 0.643643 As\n0.926233 0.926233 0.926233 As\n0.463819 0.036181 0.963819 As\n0.526307 0.736275 0.314252 I\n0.786849 0.187532 0.055428 I\n0.713151 0.812468 0.555428 I\n0.814252 0.973693 0.263725 I\n0.687532 0.444572 0.213151 I\n0.185748 0.473693 0.236275 I\n0.555428 0.713151 0.812468 I\n0.444572 0.213151 0.687532 I\n0.763725 0.685748 0.026307 I\n0.236275 0.185748 0.473693 I\n0.473693 0.236275 0.185748 I\n0.286849 0.312468 0.944572 I\n0.312468 0.944572 0.286849 I\n0.685748 0.026307 0.763725 I\n0.055428 0.786849 0.187532 I\n0.944572 0.286849 0.312468 I\n0.026307 0.763725 0.685748 I\n0.736275 0.314252 0.526307 I\n0.187532 0.055428 0.786849 I\n0.263725 0.814252 0.973693 I\n0.213151 0.687532 0.444572 I\n0.812468 0.555428 0.713151 I\n0.314252 0.526307 0.736275 I\n0.973693 0.263725 0.814252 I\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Sn",
"Hg",
"As",
"I"
],
"chemical_system": "As-Hg-I-Sn",
"density": 6.968478235155344,
"density_atomic": 0.029233223615900993,
"volume": 2462.951091060537,
"volume_molar": 20.600330771336292,
"formula_full": "Sn4 Hg28 As16 I24",
"formula_reduced": "SnHg7(As2I3)2",
"formula_anonymous": "AB4C6D7",
"energy": -159.5369543,
"energy_per_atom": -2.2157910319444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.4409543,
"band_gap": 0.9482,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.470000Z",
"spacegroup": 198
},
{
"id": "mp-1221931",
"created_at": "2022-09-04T14:39:16.811145Z",
"structure_string": "Mg1 Zn2 O3\n1.0\n1.526300 -2.643628 0.000000\n1.526300 2.643628 0.000000\n0.000000 0.000000 7.452043\nMg Zn O\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.668416 Zn\n0.666667 0.333333 0.331584 Zn\n0.333333 0.666667 0.160700 O\n0.666667 0.333333 0.839300 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"O"
],
"chemical_system": "Mg-O-Zn",
"density": 5.608655380155502,
"density_atomic": 0.09977130556131034,
"volume": 60.13753118939541,
"volume_molar": 6.035944629690491,
"formula_full": "Mg1 Zn2 O3",
"formula_reduced": "MgZn2O3",
"formula_anonymous": "AB2C3",
"energy": -31.65924882,
"energy_per_atom": -5.27654147,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -29.59824882,
"band_gap": 1.7077999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.976000Z",
"spacegroup": 164
}
]
}