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{
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"results": [
{
"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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"formula_full": "Cs2 Tm2 Mo4 O16",
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{
"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,
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"elements": [
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"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,
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"total_magnetization": 6.4e-06,
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"updated_at": "2021-11-28T01:37:22.470000Z",
"spacegroup": 198
},
{
"id": "mp-862561",
"created_at": "2022-09-04T14:47:08.402734Z",
"structure_string": "Sc1 Sb1 Ru2\n1.0\n0.000000 3.197888 3.197888\n3.197888 0.000000 3.197888\n3.197888 3.197888 0.000000\nSc Sb Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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"density": 9.36453252753795,
"density_atomic": 0.0611561655565069,
"volume": 65.40632434360344,
"volume_molar": 9.847152294784863,
"formula_full": "Sc1 Sb1 Ru2",
"formula_reduced": "ScSbRu2",
"formula_anonymous": "ABC2",
"energy": -31.43788525,
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"updated_at": "2021-11-28T01:37:58.276000Z",
"spacegroup": 225
},
{
"id": "mp-758081",
"created_at": "2022-09-04T14:39:14.452498Z",
"structure_string": "Li4 Co4 Sn4 O16\n1.0\n0.000224 6.088666 0.000446\n-0.000016 0.000627 8.600187\n6.087995 0.000225 -0.000012\nLi Co Sn O\n4 4 4 16\ndirect\n0.215916 0.999946 0.000031 Li\n0.784068 0.500067 0.000044 Li\n0.999971 0.249966 0.215903 Li\n0.999984 0.750022 0.784140 Li\n0.245303 0.375037 0.754678 Co\n0.754702 0.124964 0.754660 Co\n0.245389 0.625035 0.245316 Co\n0.754638 0.874961 0.245316 Co\n0.499952 0.250001 0.230934 Sn\n0.231017 0.999892 0.500005 Sn\n0.769041 0.500108 0.500007 Sn\n0.499975 0.750004 0.769012 Sn\n0.256252 0.251100 0.996421 O\n0.743742 0.248898 0.996394 O\n0.996437 0.998725 0.256489 O\n0.003598 0.501260 0.256460 O\n0.996281 0.001102 0.743656 O\n0.003705 0.498897 0.743654 O\n0.256458 0.748774 0.003552 O\n0.743512 0.751245 0.003525 O\n0.482740 0.007037 0.257436 O\n0.517305 0.492961 0.257466 O\n0.257539 0.242828 0.482751 O\n0.742456 0.257160 0.482716 O\n0.257542 0.756991 0.517243 O\n0.742488 0.743007 0.517223 O\n0.517263 0.507176 0.742492 O\n0.482725 0.992834 0.742477 O\n",
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"density_atomic": 0.08783218799053893,
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"formula_full": "Li4 Co4 Sn4 O16",
"formula_reduced": "LiCoSnO4",
"formula_anonymous": "ABCD4",
"energy": -181.86372651,
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"spacegroup": 95
},
{
"id": "mp-1027607",
"created_at": "2022-09-04T14:40:03.641684Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n1.654660 -2.865954 0.000000\n1.654660 2.865954 0.000000\n0.000000 0.000000 39.043634\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333333 0.666667 0.707981 Te\n0.333333 0.666667 0.610041 Te\n0.333333 0.666667 0.093857 Mo\n0.666667 0.333333 0.281730 Mo\n0.666667 0.333333 0.659042 Mo\n0.333333 0.666667 0.468345 W\n0.666667 0.333333 0.425072 Se\n0.666667 0.333333 0.511606 Se\n0.333333 0.666667 0.320818 S\n0.666667 0.333333 0.054719 S\n0.666667 0.333333 0.132992 S\n0.333333 0.666667 0.242545 S\n",
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],
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"density": 4.54273579340648,
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"volume": 370.3038372757821,
"volume_molar": 18.58351526702412,
"formula_full": "Te2 Mo3 W1 Se2 S4",
"formula_reduced": "Te2Mo3W(SeS2)2",
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"energy": -86.18884349999999,
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"spacegroup": 156
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{
"id": "mp-19121",
"created_at": "2022-09-04T14:40:04.757527Z",
"structure_string": "Tb2 V2 O8\n1.0\n-3.621650 3.621650 3.186179\n3.621650 -3.621650 3.186179\n3.621650 3.621650 -3.186179\nTb V O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750000 0.500000 Tb\n0.750000 0.250000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.324508 0.508612 0.184105 O\n0.390403 0.074508 0.315895 O\n0.758612 0.074508 0.684105 O\n0.324508 0.140403 0.815895 O\n0.859597 0.675492 0.184105 O\n0.925492 0.241388 0.315895 O\n0.925492 0.609597 0.684105 O\n0.491388 0.675492 0.815895 O\n",
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{
"id": "mp-1026555",
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"structure_string": "Sr1 Mg14 Cd1\n1.0\n6.553034 0.000000 0.000000\n-3.276517 5.675094 0.000000\n0.000000 0.000000 10.574660\nSr Mg Cd\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Sr\n0.178360 0.839180 0.125000 Mg\n0.163821 0.831910 0.625000 Mg\n0.660820 0.321640 0.125000 Mg\n0.668090 0.336179 0.625000 Mg\n0.660820 0.839180 0.125000 Mg\n0.668090 0.831910 0.625000 Mg\n0.337091 0.162909 0.387626 Mg\n0.337091 0.162909 0.862374 Mg\n0.337091 0.674183 0.387626 Mg\n0.337091 0.674183 0.862374 Mg\n0.825817 0.162909 0.387626 Mg\n0.825817 0.162909 0.862374 Mg\n0.833333 0.666667 0.369563 Mg\n0.833333 0.666667 0.880437 Mg\n0.166667 0.333333 0.625000 Cd\n",
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{
"id": "mp-1026578",
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"structure_string": "Ba1 Mg14 Ga1\n1.0\n6.647034 0.082076 0.000000\n-3.252437 5.633385 0.000000\n0.000000 0.000000 10.468030\nBa Mg Ga\n1 14 1\ndirect\n0.148145 0.324072 0.125000 Ba\n0.168081 0.334040 0.625000 Mg\n0.159163 0.829581 0.625000 Mg\n0.643240 0.312704 0.125000 Mg\n0.667599 0.340649 0.625000 Mg\n0.643240 0.830536 0.125000 Mg\n0.667599 0.826949 0.625000 Mg\n0.338610 0.160543 0.388025 Mg\n0.338610 0.160543 0.861975 Mg\n0.338610 0.678068 0.388025 Mg\n0.338610 0.678068 0.861975 Mg\n0.820723 0.160362 0.393119 Mg\n0.820723 0.160362 0.856881 Mg\n0.844584 0.672293 0.358609 Mg\n0.844584 0.672293 0.891391 Mg\n0.217878 0.858938 0.125000 Ga\n",
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"formula_full": "Ba1 Mg14 Ga1",
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{
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"structure_string": "Y2 H2 C1\n1.0\n1.835951 -3.179960 0.000000\n1.835951 3.179960 0.000000\n0.000000 0.000000 6.023862\nY H C\n2 2 1\ndirect\n0.666667 0.333333 0.774672 Y\n0.333333 0.666667 0.225328 Y\n0.666667 0.333333 0.391480 H\n0.333333 0.666667 0.608520 H\n0.000000 0.000000 0.000000 C\n",
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{
"id": "mp-795689",
"created_at": "2022-09-04T14:40:17.978810Z",
"structure_string": "Pb2 W2 O8\n1.0\n5.133550 0.000000 0.000000\n-0.635635 5.937338 0.000000\n-2.248958 -2.968669 5.876858\nPb W O\n2 2 8\ndirect\n0.387508 0.137086 0.729293 Pb\n0.616801 0.866379 0.270707 Pb\n0.846982 0.596097 0.810453 W\n0.158642 0.408073 0.187676 W\n0.728751 0.551097 0.603739 O\n0.996867 0.675515 0.068626 O\n0.006404 0.327023 0.928730 O\n0.171823 0.848584 0.603942 O\n0.566198 0.744734 0.929645 O\n0.275765 0.452526 0.396058 O\n0.833614 0.155678 0.394292 O\n0.436469 0.257216 0.069177 O\n",
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"formula_full": "Pb2 W2 O8",
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"energy_uncorrected": -18.04586388,
"band_gap": 0.0086000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.962000Z",
"spacegroup": 2
},
{
"id": "mp-773607",
"created_at": "2022-09-04T14:42:09.200610Z",
"structure_string": "Li4 Ti4 Ni4 O16\n1.0\n3.004048 5.010067 -0.139625\n0.000005 3.076921 9.541620\n3.004052 -5.010069 0.139629\nLi Ti Ni O\n4 4 4 16\ndirect\n0.314311 0.064142 0.185687 Li\n0.814313 0.564142 0.685689 Li\n0.185689 0.435858 0.314313 Li\n0.685687 0.935858 0.814311 Li\n0.750000 0.250000 0.750000 Ti\n0.250000 0.750000 0.250000 Ti\n0.000002 0.000000 0.500001 Ti\n0.499998 0.500000 0.999998 Ti\n0.250003 0.750001 0.750005 Ni\n0.249996 0.250000 0.749995 Ni\n0.750003 0.250000 0.250004 Ni\n0.749998 0.750000 0.249998 Ni\n0.659440 0.131508 0.396269 O\n0.159445 0.631507 0.896277 O\n0.103723 0.131507 0.840555 O\n0.603731 0.631508 0.340559 O\n0.396277 0.368493 0.659445 O\n0.896269 0.868492 0.159440 O\n0.840560 0.368492 0.103730 O\n0.340555 0.868493 0.603723 O\n0.879136 0.359442 0.620864 O\n0.379136 0.859442 0.120864 O\n0.108761 0.130175 0.391235 O\n0.608764 0.630176 0.891239 O\n0.620864 0.140558 0.879136 O\n0.120864 0.640558 0.379136 O\n0.391239 0.369825 0.108765 O\n0.891235 0.869824 0.608761 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.068332988235677,
"density_atomic": 0.09662055417507345,
"volume": 289.7934113404573,
"volume_molar": 6.232773980045765,
"formula_full": "Li4 Ti4 Ni4 O16",
"formula_reduced": "LiTiNiO4",
"formula_anonymous": "ABCD4",
"energy": -206.85630325,
"energy_per_atom": -7.387725116071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.70030325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.970000Z",
"spacegroup": 74
},
{
"id": "mp-1235508",
"created_at": "2022-09-04T14:42:13.567402Z",
"structure_string": "Rb2 Li1 Sb2 O4\n1.0\n7.477224 -0.051472 -2.998725\n-3.672030 4.396150 0.125581\n-0.851102 0.300446 6.322951\nRb Li Sb O\n2 1 2 4\ndirect\n0.226835 0.656388 0.397903 Rb\n0.738196 0.484785 0.615428 Rb\n0.081045 0.253822 0.938183 Li\n0.665310 0.858310 0.082664 Sb\n0.381903 0.137130 0.923619 Sb\n0.258512 0.101660 0.132549 O\n0.306870 0.686602 0.911902 O\n0.711108 0.248677 0.168701 O\n0.737364 0.999709 0.818634 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Sb",
"O"
],
"chemical_system": "Li-O-Rb-Sb",
"density": 4.061385264812564,
"density_atomic": 0.045349553781996246,
"volume": 198.45840255153726,
"volume_molar": 13.279382613001117,
"formula_full": "Rb2 Li1 Sb2 O4",
"formula_reduced": "Rb2Li(SbO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -47.21732325,
"energy_per_atom": -5.24636925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.46932325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.795000Z",
"spacegroup": 1
}
]
}