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{
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"results": [
{
"id": "mp-2081",
"created_at": "2022-09-04T14:42:13.131293Z",
"structure_string": "Tl8 Te8\n1.0\n-6.572513 6.572513 3.158773\n6.572513 -6.572513 3.158773\n6.572513 6.572513 -3.158773\nTl Te\n8 8\ndirect\n0.420639 0.728092 0.148731 Tl\n0.579361 0.271908 0.851269 Tl\n0.271908 0.420639 0.692547 Tl\n0.728092 0.579361 0.307453 Tl\n0.079361 0.228092 0.307453 Tl\n0.771908 0.079361 0.851269 Tl\n0.228092 0.920639 0.148731 Tl\n0.920639 0.771908 0.692547 Tl\n0.750000 0.750000 0.000000 Te\n0.250000 0.250000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.162677 0.662677 0.825354 Te\n0.337323 0.162677 0.500000 Te\n0.662677 0.837323 0.500000 Te\n0.837323 0.337323 0.174646 Te\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tl",
"Te"
],
"chemical_system": "Te-Tl",
"density": 8.080049214376297,
"density_atomic": 0.029314241851031094,
"volume": 545.8097835621568,
"volume_molar": 20.54339590497776,
"formula_full": "Tl8 Te8",
"formula_reduced": "TlTe",
"formula_anonymous": "AB",
"energy": -51.02027031,
"energy_per_atom": -3.188766894375,
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"energy_uncorrected": -47.64427031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.483000Z",
"spacegroup": 140
},
{
"id": "mp-1211599",
"created_at": "2022-09-04T14:46:02.101462Z",
"structure_string": "K4 Dy4 Br12\n1.0\n7.643670 0.000000 0.000000\n0.000000 8.072648 0.000000\n0.000000 0.000000 11.057192\nK Dy Br\n4 4 12\ndirect\n0.028770 0.427279 0.250000 K\n0.971230 0.572721 0.750000 K\n0.528770 0.072721 0.750000 K\n0.471230 0.927279 0.250000 K\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.300791 0.203930 0.046317 Br\n0.699209 0.796070 0.953683 Br\n0.800791 0.296070 0.953683 Br\n0.699209 0.796070 0.546317 Br\n0.199209 0.703930 0.046317 Br\n0.300791 0.203930 0.453683 Br\n0.199209 0.703930 0.453683 Br\n0.800791 0.296070 0.546317 Br\n0.603059 0.525811 0.250000 Br\n0.396941 0.474189 0.750000 Br\n0.103059 0.974189 0.750000 Br\n0.896941 0.025811 0.250000 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Dy",
"Br"
],
"chemical_system": "Br-Dy-K",
"density": 4.29625802970821,
"density_atomic": 0.02931346787637196,
"volume": 682.280243482244,
"volume_molar": 20.543938320085733,
"formula_full": "K4 Dy4 Br12",
"formula_reduced": "KDyBr3",
"formula_anonymous": "ABC3",
"energy": -79.88495339,
"energy_per_atom": -3.9942476695000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -73.47695339,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9746176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.837000Z",
"spacegroup": 62
},
{
"id": "mp-568804",
"created_at": "2022-09-04T14:47:20.484757Z",
"structure_string": "Hg36 Bi8 As16 Br48\n1.0\n11.231117 0.000000 0.000000\n0.000000 11.231117 0.000000\n0.000000 0.000000 29.209229\nHg Bi As Br\n36 8 16 48\ndirect\n0.832640 0.531970 0.998539 Hg\n0.468030 0.832640 0.748539 Hg\n0.891494 0.195305 0.950443 Hg\n0.426021 0.244477 0.882882 Hg\n0.574449 0.165886 0.699053 Hg\n0.450146 0.310085 0.570575 Hg\n0.029574 0.897240 0.890135 Hg\n0.510510 0.560410 0.944227 Hg\n0.108506 0.804695 0.450443 Hg\n0.733102 0.864203 0.953847 Hg\n0.195305 0.108506 0.200443 Hg\n0.027091 0.268421 0.074007 Hg\n0.970426 0.102760 0.390135 Hg\n0.135797 0.733102 0.703847 Hg\n0.439590 0.510510 0.694227 Hg\n0.834114 0.574449 0.449053 Hg\n0.489490 0.439590 0.444227 Hg\n0.549854 0.689915 0.070575 Hg\n0.560410 0.489490 0.194227 Hg\n0.864203 0.266898 0.203847 Hg\n0.167360 0.468030 0.498539 Hg\n0.897240 0.970426 0.140135 Hg\n0.268421 0.972909 0.324007 Hg\n0.804695 0.891494 0.700443 Hg\n0.425551 0.834114 0.199053 Hg\n0.689915 0.450146 0.320575 Hg\n0.573979 0.755523 0.382882 Hg\n0.755523 0.426021 0.632882 Hg\n0.310085 0.549854 0.820575 Hg\n0.731579 0.027091 0.824007 Hg\n0.244477 0.573979 0.132882 Hg\n0.266898 0.135797 0.453847 Hg\n0.531970 0.167360 0.248539 Hg\n0.972909 0.731579 0.574007 Hg\n0.102760 0.029574 0.640135 Hg\n0.165886 0.425551 0.949053 Hg\n0.773901 0.134109 0.509027 Bi\n0.568453 0.187057 0.062996 Bi\n0.812943 0.568453 0.812996 Bi\n0.187057 0.431547 0.312996 Bi\n0.134109 0.226099 0.759027 Bi\n0.226099 0.865891 0.009027 Bi\n0.431547 0.812943 0.562996 Bi\n0.865891 0.773901 0.259027 Bi\n0.324320 0.658303 0.743989 As\n0.349215 0.451795 0.898159 As\n0.341697 0.324320 0.493989 As\n0.635384 0.985146 0.746271 As\n0.013343 0.161532 0.151511 As\n0.985146 0.364616 0.996271 As\n0.650785 0.548205 0.398159 As\n0.014854 0.635384 0.496271 As\n0.838468 0.013343 0.901511 As\n0.451795 0.650785 0.148159 As\n0.658303 0.675680 0.993989 As\n0.548205 0.349215 0.648159 As\n0.675680 0.341697 0.243989 As\n0.364616 0.014854 0.246271 As\n0.161532 0.986657 0.401511 As\n0.986657 0.838468 0.651511 As\n0.794497 0.102476 0.601383 Br\n0.231712 0.796520 0.898610 Br\n0.047276 0.479444 0.769045 Br\n0.381007 0.302449 0.349625 Br\n0.612434 0.700071 0.270767 Br\n0.768288 0.203480 0.398610 Br\n0.897524 0.794497 0.351383 Br\n0.203480 0.231712 0.648610 Br\n0.393390 0.702682 0.472064 Br\n0.302449 0.618993 0.599625 Br\n0.697551 0.381007 0.099625 Br\n0.618993 0.697551 0.849625 Br\n0.205503 0.897524 0.101383 Br\n0.520556 0.047276 0.519045 Br\n0.905209 0.165487 0.729641 Br\n0.297318 0.393390 0.222064 Br\n0.165487 0.094791 0.979641 Br\n0.700071 0.387566 0.520767 Br\n0.586063 0.065013 0.147859 Br\n0.063725 0.200959 0.292799 Br\n0.413937 0.934987 0.647859 Br\n0.518033 0.970490 0.373869 Br\n0.289353 0.653027 0.335738 Br\n0.606610 0.297318 0.972064 Br\n0.009801 0.211885 0.505940 Br\n0.990199 0.788115 0.005940 Br\n0.934987 0.586063 0.897859 Br\n0.094791 0.834513 0.229641 Br\n0.788115 0.009801 0.255940 Br\n0.653027 0.710647 0.585738 Br\n0.952724 0.520556 0.269045 Br\n0.346973 0.289353 0.085738 Br\n0.936275 0.799041 0.792799 Br\n0.299929 0.612434 0.020767 Br\n0.211885 0.990199 0.755940 Br\n0.799041 0.063725 0.042799 Br\n0.710647 0.346973 0.835738 Br\n0.387566 0.299929 0.770767 Br\n0.102476 0.205503 0.851383 Br\n0.970490 0.481967 0.623869 Br\n0.479444 0.952724 0.019045 Br\n0.029510 0.518033 0.123869 Br\n0.796520 0.768288 0.148610 Br\n0.481967 0.029510 0.873869 Br\n0.065013 0.413937 0.397859 Br\n0.702682 0.606610 0.722064 Br\n0.200959 0.936275 0.542799 Br\n0.834513 0.905209 0.479641 Br\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Hg",
"Bi",
"As",
"Br"
],
"chemical_system": "As-Bi-Br-Hg",
"density": 6.276933992880889,
"density_atomic": 0.029312830643263933,
"volume": 3684.3934082776245,
"volume_molar": 20.544384925800003,
"formula_full": "Hg36 Bi8 As16 Br48",
"formula_reduced": "Hg9Bi2(AsBr3)4",
"formula_anonymous": "A2B4C9D12",
"energy": -266.89304893,
"energy_per_atom": -2.471231934537037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.26104893,
"band_gap": 1.1979000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2092794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.384000Z",
"spacegroup": 78
},
{
"id": "mp-1112625",
"created_at": "2022-09-04T14:48:12.778444Z",
"structure_string": "Cs2 K1 As1 Cl6\n1.0\n0.000000 5.546009 5.546009\n5.546009 0.000000 5.546009\n5.546009 5.546009 0.000000\nCs K As 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 As\n0.773049 0.226951 0.226951 Cl\n0.226951 0.226951 0.773049 Cl\n0.226951 0.773049 0.773049 Cl\n0.226951 0.773049 0.226951 Cl\n0.773049 0.226951 0.773049 Cl\n0.773049 0.773049 0.226951 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"As",
"Cl"
],
"chemical_system": "As-Cl-Cs-K",
"density": 2.884041580469558,
"density_atomic": 0.02931084199293187,
"volume": 341.1706836129593,
"volume_molar": 20.54577879902666,
"formula_full": "Cs2 K1 As1 Cl6",
"formula_reduced": "Cs2KAsCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.15769283,
"energy_per_atom": -3.715769283,
"energy_above_hull": null,
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"energy_uncorrected": -33.47369283,
"band_gap": 3.4599,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.367000Z",
"spacegroup": 225
},
{
"id": "mp-1110715",
"created_at": "2022-09-04T14:45:28.822776Z",
"structure_string": "K2 Rb1 Ta1 Cl6\n1.0\n0.000000 5.546036 5.546036\n5.546036 0.000000 5.546036\n5.546036 5.546036 0.000000\nK Rb Ta Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ta\n0.777198 0.222802 0.222802 Cl\n0.222802 0.222802 0.777198 Cl\n0.222802 0.777198 0.777198 Cl\n0.222802 0.777198 0.222802 Cl\n0.777198 0.222802 0.777198 Cl\n0.777198 0.777198 0.222802 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Ta",
"Cl"
],
"chemical_system": "Cl-K-Rb-Ta",
"density": 2.7125870743347003,
"density_atomic": 0.02931041390940642,
"volume": 341.17566646818176,
"volume_molar": 20.54607887358203,
"formula_full": "K2 Rb1 Ta1 Cl6",
"formula_reduced": "K2RbTaCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.86404646,
"energy_per_atom": -4.4864046459999996,
"energy_above_hull": null,
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"energy_uncorrected": -41.18004646,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9956098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.047000Z",
"spacegroup": 225
},
{
"id": "mp-20782",
"created_at": "2022-09-04T14:48:15.947432Z",
"structure_string": "Li2 In2 Te4\n1.0\n-3.270613 3.270613 6.378979\n3.270613 -3.270613 6.378979\n3.270613 3.270613 -6.378979\nLi In Te\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.875000 0.867391 0.492391 Te\n0.132609 0.625000 0.007609 Te\n0.617391 0.125000 0.992391 Te\n0.375000 0.382609 0.507609 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"In",
"Te"
],
"chemical_system": "In-Li-Te",
"density": 4.586735838518133,
"density_atomic": 0.0293103163559309,
"volume": 272.9414416020526,
"volume_molar": 20.546147257061005,
"formula_full": "Li2 In2 Te4",
"formula_reduced": "LiInTe2",
"formula_anonymous": "ABC2",
"energy": -28.60618123,
"energy_per_atom": -3.57577265375,
"energy_above_hull": null,
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"energy_uncorrected": -26.91818123,
"band_gap": 1.4939999999999998,
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"is_magnetic": false,
"total_magnetization": 3.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.160000Z",
"spacegroup": 122
},
{
"id": "mp-851112",
"created_at": "2022-09-04T14:39:13.655333Z",
"structure_string": "Ba18 La10 Br66\n1.0\n12.241504 0.000000 0.000000\n-3.898542 11.652992 0.000000\n-3.904179 -5.593346 22.482044\nBa La Br\n18 10 66\ndirect\n0.923815 0.254098 0.928514 Ba\n0.319836 0.092507 0.965662 Ba\n0.472526 0.022812 0.194790 Ba\n0.868839 0.266329 0.339397 Ba\n0.250510 0.125138 0.376672 Ba\n0.676696 0.398236 0.539986 Ba\n0.075287 0.243284 0.564837 Ba\n0.758015 0.359857 0.122150 Ba\n0.136800 0.229788 0.160659 Ba\n0.863200 0.770212 0.839341 Ba\n0.241985 0.640143 0.877850 Ba\n0.924713 0.756716 0.435163 Ba\n0.323304 0.601764 0.460014 Ba\n0.749490 0.874862 0.623328 Ba\n0.131161 0.733671 0.660603 Ba\n0.527474 0.977188 0.805210 Ba\n0.680164 0.907493 0.034338 Ba\n0.076185 0.745902 0.071486 Ba\n0.381070 0.044906 0.586590 La\n0.182615 0.141660 0.764665 La\n0.857037 0.350919 0.732585 La\n0.625351 0.457790 0.925958 La\n0.462115 0.534658 0.686930 La\n0.537885 0.465342 0.313070 La\n0.374649 0.542210 0.074042 La\n0.142963 0.649081 0.267415 La\n0.817385 0.858340 0.235335 La\n0.618930 0.955094 0.413410 La\n0.772042 0.140736 0.783163 Br\n0.951062 0.154558 0.675458 Br\n0.621228 0.210932 0.918983 Br\n0.742540 0.047977 0.194338 Br\n0.158600 0.014398 0.636006 Br\n0.064745 0.079298 0.872858 Br\n0.653557 0.183444 0.628600 Br\n0.436498 0.179395 0.736963 Br\n0.808478 0.220940 0.474947 Br\n0.580248 0.116434 0.339760 Br\n0.478210 0.118189 0.475510 Br\n0.159901 0.038175 0.488429 Br\n0.358419 0.299472 0.878613 Br\n0.887251 0.185175 0.060957 Br\n0.817251 0.453837 0.854426 Br\n0.550443 0.105462 0.073225 Br\n0.944280 0.429183 0.625961 Br\n0.239629 0.035670 0.093386 Br\n0.396779 0.302046 0.590273 Br\n0.981518 0.381716 0.226634 Br\n0.352471 0.212956 0.263559 Br\n0.657186 0.317117 0.241872 Br\n0.033043 0.116697 0.274855 Br\n0.250033 0.359060 0.710702 Br\n0.702992 0.497862 0.693352 Br\n0.075329 0.354424 0.821829 Br\n0.751797 0.465874 0.405553 Br\n0.566342 0.558106 0.820853 Br\n0.451698 0.394741 0.423369 Br\n0.797789 0.713568 0.969358 Br\n0.472633 0.610875 0.965308 Br\n0.126333 0.318226 0.437063 Br\n0.148417 0.528878 0.984120 Br\n0.851583 0.471122 0.015880 Br\n0.873667 0.681774 0.562937 Br\n0.527367 0.389125 0.034692 Br\n0.202211 0.286432 0.030642 Br\n0.548302 0.605259 0.576631 Br\n0.433658 0.441894 0.179147 Br\n0.248203 0.534126 0.594447 Br\n0.924671 0.645576 0.178171 Br\n0.297008 0.502138 0.306648 Br\n0.749967 0.640940 0.289298 Br\n0.966957 0.883303 0.725145 Br\n0.342814 0.682883 0.758128 Br\n0.647529 0.787044 0.736441 Br\n0.018482 0.618284 0.773366 Br\n0.603221 0.697954 0.409727 Br\n0.760371 0.964330 0.906614 Br\n0.055720 0.570817 0.374039 Br\n0.449557 0.894538 0.926775 Br\n0.182749 0.546163 0.145574 Br\n0.112749 0.814825 0.939043 Br\n0.641581 0.700528 0.121387 Br\n0.840099 0.961825 0.511571 Br\n0.521790 0.881811 0.524490 Br\n0.419752 0.883566 0.660240 Br\n0.191522 0.779060 0.525053 Br\n0.563502 0.820605 0.263037 Br\n0.346443 0.816556 0.371400 Br\n0.935255 0.920702 0.127142 Br\n0.841400 0.985602 0.363994 Br\n0.257460 0.952023 0.805662 Br\n0.378772 0.789068 0.081017 Br\n0.048938 0.845442 0.324542 Br\n0.227958 0.859264 0.216837 Br\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Ba",
"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 4.729669943746642,
"density_atomic": 0.02931027094129316,
"volume": 3207.06690798856,
"volume_molar": 20.546179092175617,
"formula_full": "Ba18 La10 Br66",
"formula_reduced": "Ba9La5Br33",
"formula_anonymous": "A5B9C33",
"energy": -427.47318836,
"energy_per_atom": -4.547587110212766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.22918836,
"band_gap": 2.5467,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.117000Z",
"spacegroup": 2
},
{
"id": "mp-570311",
"created_at": "2022-09-04T14:41:48.378608Z",
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{
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{
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{
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{
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}