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{
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"results": [
{
"id": "mp-1112689",
"created_at": "2022-09-04T14:43:50.280211Z",
"structure_string": "Cs2 K1 Tm1 Cl6\n1.0\n0.000000 5.638711 5.638711\n5.638711 0.000000 5.638711\n5.638711 5.638711 0.000000\nCs K Tm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tm\n0.768994 0.231006 0.231006 Cl\n0.231006 0.231006 0.768994 Cl\n0.231006 0.768994 0.768994 Cl\n0.231006 0.768994 0.231006 Cl\n0.768994 0.231006 0.768994 Cl\n0.768994 0.768994 0.231006 Cl\n",
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{
"id": "mp-568949",
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"structure_string": "Tl2 Br2\n1.0\n2.236691 -6.333743 0.000000\n2.236691 6.333743 0.000000\n0.000000 0.000000 5.062307\nTl Br\n2 2\ndirect\n0.385704 0.614296 0.750000 Tl\n0.614296 0.385704 0.250000 Tl\n0.867602 0.132398 0.250000 Br\n0.132398 0.867602 0.750000 Br\n",
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"formula_full": "Tl2 Br2",
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"updated_at": "2021-11-28T01:35:21.356000Z",
"spacegroup": 63
},
{
"id": "mp-1025924",
"created_at": "2022-09-04T14:40:16.020114Z",
"structure_string": "Te4 Mo1 W2 S2\n1.0\n1.712726 -2.966529 0.000000\n1.712726 2.966529 0.000000\n0.000000 0.000000 31.759646\nTe Mo W S\n4 1 2 2\ndirect\n0.000000 0.000000 0.405733 Te\n0.333333 0.666667 0.519539 Te\n0.333333 0.666667 0.637403 Te\n0.000000 0.000000 0.287866 Te\n0.000000 0.000000 0.115655 Mo\n0.000000 0.000000 0.578502 W\n0.333333 0.666667 0.346793 W\n0.333333 0.666667 0.068538 S\n0.333333 0.666667 0.162812 S\n",
"nsites": 9,
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],
"chemical_system": "Mo-S-Te-W",
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"density_atomic": 0.027886908513234304,
"volume": 322.73208038563564,
"volume_molar": 21.594866842777034,
"formula_full": "Te4 Mo1 W2 S2",
"formula_reduced": "Te4Mo(WS)2",
"formula_anonymous": "AB2C2D4",
"energy": -62.73323653,
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"updated_at": "2021-11-28T01:34:56.453000Z",
"spacegroup": 156
},
{
"id": "mp-1226959",
"created_at": "2022-09-04T14:47:10.701165Z",
"structure_string": "Cd2 In1 Ag1 Te4\n1.0\n0.000000 0.000000 -6.614266\n6.614266 0.000000 0.000000\n3.307133 -6.557363 -3.307133\nCd In Ag Te\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Ag\n0.370960 0.874413 0.754627 Te\n0.629040 0.629040 0.245373 Te\n0.874413 0.370960 0.754627 Te\n0.125587 0.125587 0.245373 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.544730592384643,
"density_atomic": 0.027886720765232218,
"volume": 286.874891721726,
"volume_molar": 21.595012230724908,
"formula_full": "Cd2 In1 Ag1 Te4",
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"formula_anonymous": "ABC2D4",
"energy": -24.64662107,
"energy_per_atom": -3.08082763375,
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"updated_at": "2021-11-28T01:37:59.528000Z",
"spacegroup": 121
},
{
"id": "mp-27629",
"created_at": "2022-09-04T14:41:11.546787Z",
"structure_string": "Cs3 Sb2 Cl9\n1.0\n3.898264 -6.751992 0.000000\n3.898264 6.751992 0.000000\n0.000000 0.000000 9.536748\nCs Sb Cl\n3 2 9\ndirect\n0.666667 0.333333 0.665532 Cs\n0.333333 0.666667 0.334468 Cs\n0.000000 0.000000 0.000000 Cs\n0.666667 0.333333 0.180700 Sb\n0.333333 0.666667 0.819300 Sb\n0.822258 0.177742 0.328465 Cl\n0.822258 0.644516 0.328465 Cl\n0.355484 0.177742 0.328465 Cl\n0.644516 0.822258 0.671535 Cl\n0.177742 0.355484 0.671535 Cl\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.177742 0.822258 0.671535 Cl\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cl-Cs-Sb",
"density": 3.1796594225272634,
"density_atomic": 0.02788653575460926,
"volume": 502.03439119131144,
"volume_molar": 21.5951555008213,
"formula_full": "Cs3 Sb2 Cl9",
"formula_reduced": "Cs3Sb2Cl9",
"formula_anonymous": "A2B3C9",
"energy": -53.01851572,
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"updated_at": "2021-11-28T01:35:15.902000Z",
"spacegroup": 164
},
{
"id": "mp-1025743",
"created_at": "2022-09-04T14:42:07.377996Z",
"structure_string": "Te4 Mo2 W1 S2\n1.0\n1.718173 -2.975964 0.000000\n1.718173 2.975964 0.000000\n0.000000 0.000000 31.560856\nTe Mo W S\n4 2 1 2\ndirect\n0.333333 0.666667 0.056884 Te\n0.333333 0.666667 0.518953 Te\n0.333333 0.666667 0.174462 Te\n0.333333 0.666667 0.637629 Te\n0.000000 0.000000 0.115662 Mo\n0.333333 0.666667 0.346983 Mo\n0.000000 0.000000 0.578306 W\n0.000000 0.000000 0.393989 S\n0.000000 0.000000 0.299973 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.888928017964478,
"density_atomic": 0.027884905477377448,
"volume": 322.75526296122996,
"volume_molar": 21.596418050926015,
"formula_full": "Te4 Mo2 W1 S2",
"formula_reduced": "Te4Mo2WS2",
"formula_anonymous": "AB2C2D4",
"energy": -61.21621827000001,
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"updated_at": "2021-11-28T01:35:33.469000Z",
"spacegroup": 156
},
{
"id": "mp-1236401",
"created_at": "2022-09-04T14:39:40.971883Z",
"structure_string": "Li1 Ta2 Te4 Br10 O1\n1.0\n7.814301 -0.311753 -0.320713\n2.319330 8.263638 -0.186219\n0.159487 1.073620 9.867568\nLi Ta Te Br O\n1 2 4 10 1\ndirect\n0.379351 0.162207 0.778049 Li\n0.486141 0.361714 0.357956 Ta\n0.511745 0.638225 0.633088 Ta\n0.915092 0.805361 0.007611 Te\n0.095227 0.194996 0.992979 Te\n0.180978 0.897030 0.145316 Te\n0.837467 0.093831 0.847057 Te\n0.460906 0.161430 0.179069 Br\n0.606321 0.537190 0.193159 Br\n0.172171 0.530486 0.281693 Br\n0.782010 0.192295 0.431794 Br\n0.658105 0.800345 0.478385 Br\n0.323367 0.195601 0.518651 Br\n0.207989 0.799264 0.576753 Br\n0.819145 0.480244 0.730155 Br\n0.390275 0.462705 0.818314 Br\n0.526706 0.849394 0.826635 Br\n0.497006 0.494821 0.503332 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Li-O-Ta-Te",
"density": 4.358336104097058,
"density_atomic": 0.027884311559456112,
"volume": 645.5242748819398,
"volume_molar": 21.596878040755417,
"formula_full": "Li1 Ta2 Te4 Br10 O1",
"formula_reduced": "LiTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -81.51289234000001,
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"updated_at": "2021-11-28T01:34:37.526000Z",
"spacegroup": 1
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{
"id": "mp-23454",
"created_at": "2022-09-04T14:39:11.293390Z",
"structure_string": "Cs2 Ag2 Br4\n1.0\n2.333062 -10.172286 0.000000\n2.333062 10.172286 0.000000\n0.000000 0.000000 6.044446\nCs Ag Br\n2 2 4\ndirect\n0.584566 0.415434 0.750000 Cs\n0.415434 0.584566 0.250000 Cs\n0.200898 0.799102 0.250000 Ag\n0.799102 0.200898 0.750000 Ag\n0.930699 0.069301 0.750000 Br\n0.069301 0.930699 0.250000 Br\n0.774695 0.225305 0.250000 Br\n0.225305 0.774695 0.750000 Br\n",
"nsites": 8,
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],
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"volume": 286.90052299765676,
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"formula_full": "Cs2 Ag2 Br4",
"formula_reduced": "CsAgBr2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:30.077000Z",
"spacegroup": 63
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{
"id": "mp-27456",
"created_at": "2022-09-04T14:46:14.892784Z",
"structure_string": "Ba4 Br8\n1.0\n5.070394 0.000000 0.000000\n0.000000 8.408842 0.000000\n0.000000 0.000000 10.093837\nBa Br\n4 8\ndirect\n0.250000 0.246068 0.887484 Ba\n0.750000 0.753932 0.112516 Ba\n0.250000 0.746068 0.612516 Ba\n0.750000 0.253932 0.387484 Ba\n0.250000 0.022704 0.165366 Br\n0.750000 0.977296 0.834634 Br\n0.250000 0.522704 0.334634 Br\n0.750000 0.477296 0.665366 Br\n0.750000 0.358380 0.073946 Br\n0.250000 0.641620 0.926054 Br\n0.750000 0.858380 0.426054 Br\n0.250000 0.141620 0.573946 Br\n",
"nsites": 12,
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"elements": [
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"volume": 430.36226789656246,
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"formula_full": "Ba4 Br8",
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"updated_at": "2021-11-28T01:37:32.195000Z",
"spacegroup": 62
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{
"id": "mp-568020",
"created_at": "2022-09-04T14:48:06.662775Z",
"structure_string": "Tl12 Si4 Te12\n1.0\n9.661241 0.000000 0.000000\n-1.884691 -9.756053 0.000000\n-1.182971 0.081193 -10.653829\nTl Si Te\n12 4 12\ndirect\n0.104388 0.040146 0.353678 Tl\n0.484481 0.372586 0.355100 Tl\n0.194332 0.845123 0.842311 Tl\n0.643078 0.774297 0.086001 Tl\n0.805668 0.154877 0.157689 Tl\n0.685909 0.286891 0.759210 Tl\n0.098513 0.434529 0.658789 Tl\n0.356922 0.225703 0.913999 Tl\n0.314091 0.713109 0.240790 Tl\n0.901487 0.565471 0.341211 Tl\n0.515519 0.627414 0.644900 Tl\n0.895612 0.959854 0.646322 Tl\n0.913132 0.569729 0.986630 Si\n0.086868 0.430271 0.013370 Si\n0.425608 0.983254 0.581390 Si\n0.574392 0.016746 0.418610 Si\n0.307936 0.556374 0.923039 Te\n0.321672 0.199486 0.593352 Te\n0.125609 0.380896 0.246070 Te\n0.225132 0.779305 0.528315 Te\n0.001076 0.791283 0.108347 Te\n0.774868 0.220695 0.471685 Te\n0.678328 0.800514 0.406648 Te\n0.577275 0.934892 0.779098 Te\n0.692064 0.443626 0.076961 Te\n0.874391 0.619104 0.753930 Te\n0.422725 0.065108 0.220902 Te\n0.998924 0.208717 0.891653 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
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"density": 6.773470915547281,
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"volume": 1004.1828235377992,
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"formula_full": "Tl12 Si4 Te12",
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"energy": -100.49577435,
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"spacegroup": 2
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{
"id": "mp-554735",
"created_at": "2022-09-04T14:41:34.753605Z",
"structure_string": "Hg4 As16 S16 I8\n1.0\n15.899304 0.000000 0.000000\n0.000000 10.099525 0.000000\n0.000000 7.746312 9.827621\nHg As S I\n4 16 16 8\ndirect\n0.954444 0.211048 0.500318 Hg\n0.045556 0.788952 0.499682 Hg\n0.545556 0.211048 0.000318 Hg\n0.454444 0.788952 0.999682 Hg\n0.047826 0.132908 0.089809 As\n0.153781 0.284958 0.786063 As\n0.532569 0.386198 0.376157 As\n0.032569 0.613802 0.123843 As\n0.547826 0.867092 0.410191 As\n0.314742 0.469047 0.364394 As\n0.452174 0.132908 0.589809 As\n0.685258 0.530953 0.635606 As\n0.814742 0.530953 0.135606 As\n0.185258 0.469047 0.864394 As\n0.846219 0.715042 0.213937 As\n0.467431 0.613802 0.623843 As\n0.952174 0.867092 0.910191 As\n0.653781 0.715042 0.713937 As\n0.967431 0.386198 0.876157 As\n0.346219 0.284958 0.286063 As\n0.557522 0.402559 0.684455 S\n0.878543 0.958007 0.008572 S\n0.942478 0.402559 0.184455 S\n0.442478 0.597441 0.315545 S\n0.656866 0.722375 0.411967 S\n0.843134 0.722375 0.911967 S\n0.982253 0.637540 0.280164 S\n0.017747 0.362460 0.719836 S\n0.057522 0.597441 0.815545 S\n0.156866 0.277625 0.088033 S\n0.378543 0.041993 0.491428 S\n0.482253 0.362460 0.219836 S\n0.343134 0.277625 0.588033 S\n0.621457 0.958007 0.508572 S\n0.121457 0.041993 0.991428 S\n0.517747 0.637540 0.780164 S\n0.615753 0.874269 0.971214 I\n0.884247 0.874269 0.471214 I\n0.115753 0.125731 0.528786 I\n0.384247 0.125731 0.028786 I\n0.204374 0.744690 0.461800 I\n0.295626 0.744690 0.961800 I\n0.704374 0.255310 0.038200 I\n0.795626 0.255310 0.538200 I\n",
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"formula_full": "Hg4 As16 S16 I8",
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{
"id": "mp-1184757",
"created_at": "2022-09-04T14:39:15.665905Z",
"structure_string": "K2 Cd1 Au1\n1.0\n0.000000 4.155040 4.155040\n4.155040 0.000000 4.155040\n4.155040 4.155040 0.000000\nK Cd Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Cd",
"Au"
],
"chemical_system": "Au-Cd-K",
"density": 4.485886687804088,
"density_atomic": 0.027880744628986952,
"volume": 143.4681911558881,
"volume_molar": 21.59964104308363,
"formula_full": "K2 Cd1 Au1",
"formula_reduced": "K2CdAu",
"formula_anonymous": "ABC2",
"energy": -6.88502526,
"energy_per_atom": -1.721256315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.88502526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.817000Z",
"spacegroup": 225
}
]
}