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{
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"results": [
{
"id": "mp-1113927",
"created_at": "2022-09-04T14:42:14.256770Z",
"structure_string": "Rb2 Tl1 Bi1 F6\n1.0\n0.000000 4.931743 4.931743\n4.931743 0.000000 4.931743\n4.931743 4.931743 0.000000\nRb Tl Bi F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Bi\n0.769622 0.230378 0.230378 F\n0.230378 0.230378 0.769622 F\n0.230378 0.769622 0.769622 F\n0.230378 0.769622 0.230378 F\n0.769622 0.230378 0.769622 F\n0.769622 0.769622 0.230378 F\n",
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},
{
"id": "mp-1197258",
"created_at": "2022-09-04T14:43:15.557854Z",
"structure_string": "Rb21 Tl7 Br42 O8\n1.0\n-8.566037 8.566037 10.291218\n8.566037 -8.566037 10.291218\n8.566037 8.566037 -10.291218\nRb Tl Br O\n21 7 42 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.205796 0.205796 0.411592 Rb\n0.794204 0.794204 0.588408 Rb\n0.205796 0.794204 0.000000 Rb\n0.794204 0.205796 0.000000 Rb\n0.866695 0.155187 0.288492 Rb\n0.866695 0.578203 0.711508 Rb\n0.155187 0.866695 0.288492 Rb\n0.578203 0.866695 0.711508 Rb\n0.133305 0.844813 0.711508 Rb\n0.133305 0.421797 0.288492 Rb\n0.844813 0.133305 0.711508 Rb\n0.421797 0.133305 0.288492 Rb\n0.631877 0.922678 0.290801 Rb\n0.631877 0.341076 0.709199 Rb\n0.922678 0.631877 0.290801 Rb\n0.341076 0.631877 0.709199 Rb\n0.368123 0.077322 0.709199 Rb\n0.368123 0.658924 0.290801 Rb\n0.077322 0.368123 0.709199 Rb\n0.658924 0.368123 0.290801 Rb\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.500000 Tl\n0.500000 0.500000 0.500000 Tl\n0.000000 0.500000 0.000000 Tl\n0.500000 0.000000 0.000000 Tl\n0.873701 0.873701 0.000000 Br\n0.126299 0.126299 0.000000 Br\n0.172892 0.000000 0.172892 Br\n0.827108 0.000000 0.827108 Br\n0.000000 0.827108 0.827108 Br\n0.000000 0.172892 0.172892 Br\n0.868132 0.368132 0.500000 Br\n0.368132 0.868132 0.500000 Br\n0.131868 0.631868 0.500000 Br\n0.631868 0.131868 0.500000 Br\n0.385977 0.120619 0.506596 Br\n0.614023 0.879381 0.493404 Br\n0.385977 0.879381 0.265357 Br\n0.614023 0.120619 0.734643 Br\n0.120619 0.614023 0.734643 Br\n0.879381 0.385977 0.265357 Br\n0.120619 0.385977 0.506596 Br\n0.879381 0.614023 0.493404 Br\n0.804311 0.469708 0.000000 Br\n0.469708 0.804311 0.000000 Br\n0.804311 0.804311 0.334602 Br\n0.469708 0.469708 0.665398 Br\n0.195689 0.530292 0.000000 Br\n0.530292 0.195689 0.000000 Br\n0.195689 0.195689 0.665398 Br\n0.530292 0.530292 0.334602 Br\n0.997766 0.670127 0.000000 Br\n0.670127 0.997766 0.000000 Br\n0.997766 0.997766 0.327639 Br\n0.670127 0.670127 0.672361 Br\n0.002234 0.329873 0.000000 Br\n0.329873 0.002234 0.000000 Br\n0.002234 0.002234 0.672361 Br\n0.329873 0.329873 0.327639 Br\n0.115940 0.615940 0.231879 Br\n0.384060 0.884060 0.768121 Br\n0.115940 0.884060 0.500000 Br\n0.384060 0.615940 0.500000 Br\n0.615940 0.384060 0.500000 Br\n0.884060 0.115940 0.500000 Br\n0.615940 0.115940 0.231879 Br\n0.884060 0.384060 0.768121 Br\n0.603749 0.732223 0.128474 O\n0.603749 0.475275 0.871526 O\n0.732223 0.603749 0.128474 O\n0.475275 0.603749 0.871526 O\n0.396251 0.267777 0.871526 O\n0.396251 0.524725 0.128474 O\n0.267777 0.396251 0.871526 O\n0.524725 0.396251 0.128474 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
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"Tl",
"Br",
"O"
],
"chemical_system": "Br-O-Rb-Tl",
"density": 3.688507391424527,
"density_atomic": 0.025823074099764486,
"volume": 3020.55439637651,
"volume_molar": 23.320774036174583,
"formula_full": "Rb21 Tl7 Br42 O8",
"formula_reduced": "Rb21Tl7(Br21O4)2",
"formula_anonymous": "A7B8C21D42",
"energy": -220.09595121,
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"band_gap": 0.3087999999999999,
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"updated_at": "2021-11-28T01:36:06.624000Z",
"spacegroup": 139
},
{
"id": "mp-726237",
"created_at": "2022-09-04T14:39:05.772379Z",
"structure_string": "Rb8 Tl4 Cl20 O4\n1.0\n7.897387 0.000000 0.000000\n0.000000 10.488828 0.000000\n0.000000 0.000000 13.660420\nRb Tl Cl O\n8 4 20 4\ndirect\n0.683583 0.487079 0.361828 Rb\n0.816417 0.012921 0.861828 Rb\n0.316417 0.987079 0.638172 Rb\n0.183583 0.512921 0.138172 Rb\n0.316417 0.512921 0.638172 Rb\n0.183583 0.987079 0.138172 Rb\n0.683583 0.012921 0.361828 Rb\n0.816417 0.487079 0.861828 Rb\n0.733936 0.750000 0.110084 Tl\n0.766064 0.750000 0.610084 Tl\n0.266064 0.250000 0.889916 Tl\n0.233936 0.250000 0.389916 Tl\n0.977463 0.750000 0.986734 Cl\n0.522537 0.750000 0.486734 Cl\n0.022537 0.250000 0.013266 Cl\n0.477463 0.250000 0.513266 Cl\n0.911154 0.750000 0.264904 Cl\n0.588846 0.750000 0.764904 Cl\n0.088846 0.250000 0.735096 Cl\n0.411154 0.250000 0.235096 Cl\n0.422450 0.750000 0.217080 Cl\n0.077550 0.750000 0.717080 Cl\n0.577550 0.250000 0.782920 Cl\n0.922450 0.250000 0.282920 Cl\n0.693629 0.508317 0.101992 Cl\n0.806371 0.991683 0.601992 Cl\n0.306371 0.008317 0.898008 Cl\n0.193629 0.491683 0.398008 Cl\n0.306371 0.491683 0.898008 Cl\n0.193629 0.008317 0.398008 Cl\n0.693629 0.991683 0.101992 Cl\n0.806371 0.508317 0.601992 Cl\n0.464343 0.750000 0.043593 O\n0.035657 0.750000 0.543593 O\n0.535657 0.250000 0.956407 O\n0.964343 0.250000 0.456407 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cl-O-Rb-Tl",
"density": 3.337557465596114,
"density_atomic": 0.031814716987676336,
"volume": 1131.5517913909107,
"volume_molar": 18.928789347183947,
"formula_full": "Rb8 Tl4 Cl20 O4",
"formula_reduced": "Rb2TlCl5O",
"formula_anonymous": "ABC2D5",
"energy": -110.82921113,
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"updated_at": "2021-11-28T01:34:24.149000Z",
"spacegroup": 62
},
{
"id": "mp-1113650",
"created_at": "2022-09-04T14:48:08.670222Z",
"structure_string": "Rb2 Tl1 Co1 F6\n1.0\n6.446665 0.000000 0.000000\n3.223333 5.582976 0.000000\n3.223333 1.860992 5.263680\nRb Tl Co F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Co\n0.214985 0.785015 0.214985 F\n0.785015 0.785015 0.214985 F\n0.785015 0.214985 0.785015 F\n0.785015 0.214985 0.214985 F\n0.214985 0.785015 0.785015 F\n0.214985 0.214985 0.785015 F\n",
"nsites": 10,
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"elements": [
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"Co",
"F"
],
"chemical_system": "Co-F-Rb-Tl",
"density": 4.80542125877672,
"density_atomic": 0.0527848944434351,
"volume": 189.44813862829858,
"volume_molar": 11.408833575396073,
"formula_full": "Rb2 Tl1 Co1 F6",
"formula_reduced": "Rb2TlCoF6",
"formula_anonymous": "ABC2D6",
"energy": -47.6884491,
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"updated_at": "2021-11-28T01:38:28.779000Z",
"spacegroup": 225
},
{
"id": "mp-1113651",
"created_at": "2022-09-04T14:47:56.387381Z",
"structure_string": "Rb2 Tl1 Cr1 F6\n1.0\n6.487940 0.000000 0.000000\n3.243970 5.618721 0.000000\n3.243970 1.872907 5.297381\nRb Tl Cr F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Cr\n0.211544 0.788456 0.211544 F\n0.788456 0.788456 0.211544 F\n0.788456 0.211544 0.788456 F\n0.788456 0.211544 0.211544 F\n0.211544 0.788456 0.788456 F\n0.211544 0.211544 0.788456 F\n",
"nsites": 10,
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"elements": [
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"Cr",
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],
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"density": 4.654638640331341,
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"volume": 193.1103282122679,
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"formula_full": "Rb2 Tl1 Cr1 F6",
"formula_reduced": "Rb2TlCrF6",
"formula_anonymous": "ABC2D6",
"energy": -54.19651803,
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"spacegroup": 225
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{
"id": "mp-1111484",
"created_at": "2022-09-04T14:40:13.085013Z",
"structure_string": "Rb2 Tl1 Cu1 Br6\n1.0\n0.000000 5.489052 5.489052\n5.489052 0.000000 5.489052\n5.489052 5.489052 0.000000\nRb Tl Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.736986 0.263014 0.263014 Br\n0.263014 0.263014 0.736986 Br\n0.263014 0.736986 0.736986 Br\n0.263014 0.736986 0.263014 Br\n0.736986 0.263014 0.736986 Br\n0.736986 0.736986 0.263014 Br\n",
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"formula_full": "Rb2 Tl1 Cu1 Br6",
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{
"id": "mp-1111482",
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"structure_string": "Rb2 Tl1 Cu1 Cl6\n1.0\n0.000000 5.185410 5.185410\n5.185410 0.000000 5.185410\n5.185410 5.185410 0.000000\nRb Tl Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.737443 0.262556 0.262556 Cl\n0.262556 0.262557 0.737443 Cl\n0.262556 0.737443 0.737443 Cl\n0.262556 0.737443 0.262556 Cl\n0.737443 0.262556 0.737443 Cl\n0.737443 0.737444 0.262556 Cl\n",
"nsites": 10,
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],
"chemical_system": "Cl-Cu-Rb-Tl",
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"volume": 278.8555536732288,
"volume_molar": 16.793073959279194,
"formula_full": "Rb2 Tl1 Cu1 Cl6",
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"energy": -35.01522497,
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"updated_at": "2021-11-28T01:35:00.368000Z",
"spacegroup": 225
},
{
"id": "mp-1113791",
"created_at": "2022-09-04T14:45:56.226996Z",
"structure_string": "Rb2 Tl1 Cu1 F6\n1.0\n0.000000 4.415142 4.415142\n4.415142 0.000000 4.415142\n4.415142 4.415142 0.000000\nRb Tl Cu F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.734407 0.265593 0.265593 F\n0.265593 0.265593 0.734407 F\n0.265593 0.734407 0.734407 F\n0.265593 0.734407 0.265593 F\n0.734407 0.265593 0.734407 F\n0.734407 0.734407 0.265593 F\n",
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"chemical_system": "Cu-F-Rb-Tl",
"density": 5.333306789065095,
"density_atomic": 0.05809462818877931,
"volume": 172.13295465985013,
"volume_molar": 10.366088823963153,
"formula_full": "Rb2 Tl1 Cu1 F6",
"formula_reduced": "Rb2TlCuF6",
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"energy": -43.80779964,
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"updated_at": "2021-11-28T01:37:08.840000Z",
"spacegroup": 225
},
{
"id": "mp-1113644",
"created_at": "2022-09-04T14:39:41.268355Z",
"structure_string": "Rb2 Tl1 Fe1 F6\n1.0\n6.408444 0.000000 0.000000\n3.204222 5.549875 0.000000\n3.204222 1.849958 5.232473\nRb Tl Fe F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Fe\n0.209372 0.790628 0.209372 F\n0.790628 0.790628 0.209372 F\n0.790628 0.209372 0.790628 F\n0.790628 0.209372 0.209372 F\n0.209372 0.790628 0.790628 F\n0.209372 0.209372 0.790628 F\n",
"nsites": 10,
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"volume": 186.09846511989133,
"volume_molar": 11.207111521719359,
"formula_full": "Rb2 Tl1 Fe1 F6",
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"energy": -51.07882128,
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"updated_at": "2021-11-28T01:34:38.341000Z",
"spacegroup": 225
},
{
"id": "mp-1219594",
"created_at": "2022-09-04T14:48:12.346861Z",
"structure_string": "Rb1 Tl1 Fe8 Se8\n1.0\n-2.564974 2.564974 15.853884\n2.564974 -2.564974 15.853884\n2.564974 2.564974 -15.853884\nRb Tl Fe Se\n1 1 8 8\ndirect\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.873747 0.873767 0.500423 Fe\n0.126233 0.626656 0.999980 Fe\n0.626676 0.126253 0.000020 Fe\n0.373344 0.373324 0.499577 Fe\n0.373344 0.873767 0.000020 Fe\n0.626676 0.626656 0.500423 Fe\n0.126233 0.126253 0.499577 Fe\n0.873747 0.373324 0.999980 Fe\n0.571836 0.071836 0.500000 Se\n0.824772 0.824772 0.000000 Se\n0.325069 0.325069 0.000000 Se\n0.071602 0.571602 0.500000 Se\n0.674931 0.674931 0.000000 Se\n0.928164 0.428164 0.500000 Se\n0.428398 0.928398 0.500000 Se\n0.175228 0.175228 0.000000 Se\n",
"nsites": 18,
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"elements": [
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"Fe",
"Se"
],
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"volume": 417.2166215182772,
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"formula_full": "Rb1 Tl1 Fe8 Se8",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.7883959,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 22.0000486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.179000Z",
"spacegroup": 119
},
{
"id": "mp-1114007",
"created_at": "2022-09-04T14:42:14.423911Z",
"structure_string": "Rb2 Tl1 Ga1 Br6\n1.0\n0.000000 5.726350 5.726350\n5.726350 0.000000 5.726350\n5.726350 5.726350 0.000000\nRb Tl Ga Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.774744 0.225256 0.225256 Br\n0.225256 0.225256 0.774744 Br\n0.225256 0.774744 0.774744 Br\n0.225256 0.774744 0.225256 Br\n0.774744 0.225256 0.774744 Br\n0.774744 0.774744 0.225256 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Tl",
"Ga",
"Br"
],
"chemical_system": "Br-Ga-Rb-Tl",
"density": 4.087674738727584,
"density_atomic": 0.0266278644417503,
"volume": 375.54645142029574,
"volume_molar": 22.61593592371523,
"formula_full": "Rb2 Tl1 Ga1 Br6",
"formula_reduced": "Rb2TlGaBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.10382758,
"energy_per_atom": -3.210382758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.89982758,
"band_gap": 1.6518,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.567000Z",
"spacegroup": 225
},
{
"id": "mp-1114004",
"created_at": "2022-09-04T14:47:01.746526Z",
"structure_string": "Rb2 Tl1 Ga1 Cl6\n1.0\n0.000000 5.442851 5.442851\n5.442851 0.000000 5.442851\n5.442851 5.442851 0.000000\nRb Tl Ga Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.779351 0.220649 0.220649 Cl\n0.220649 0.220649 0.779351 Cl\n0.220649 0.779351 0.779351 Cl\n0.220649 0.779351 0.220649 Cl\n0.779351 0.220649 0.779351 Cl\n0.779351 0.779351 0.220649 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Tl",
"Ga",
"Cl"
],
"chemical_system": "Cl-Ga-Rb-Tl",
"density": 3.3869373136025334,
"density_atomic": 0.031009207546491283,
"volume": 322.48486147242767,
"volume_molar": 19.420492287560602,
"formula_full": "Rb2 Tl1 Ga1 Cl6",
"formula_reduced": "Rb2TlGaCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.28683487,
"energy_per_atom": -3.628683487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.60283487,
"band_gap": 2.5867,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.389000Z",
"spacegroup": 225
}
]
}