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{
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{
"id": "mp-1112212",
"created_at": "2022-09-04T14:41:26.139186Z",
"structure_string": "K2 Hg1 As1 Cl6\n1.0\n0.000000 5.338165 5.338165\n5.338165 0.000000 5.338165\n5.338165 5.338165 0.000000\nK Hg As 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 Hg\n0.000000 0.000000 0.000000 As\n0.764583 0.235417 0.235417 Cl\n0.235417 0.235417 0.764583 Cl\n0.235417 0.764583 0.764583 Cl\n0.235417 0.764583 0.235417 Cl\n0.764583 0.235417 0.764583 Cl\n0.764583 0.764583 0.235417 Cl\n",
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"formula_full": "K2 Hg1 As1 Cl6",
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{
"id": "mp-1112211",
"created_at": "2022-09-04T14:45:17.397111Z",
"structure_string": "K2 Al1 Hg1 Br6\n1.0\n0.000000 5.522294 5.522294\n5.522294 0.000000 5.522294\n5.522294 5.522294 0.000000\nK Al Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Hg\n0.769766 0.230234 0.230234 Br\n0.230234 0.230234 0.769766 Br\n0.230234 0.769766 0.769766 Br\n0.230234 0.769766 0.230234 Br\n0.769766 0.230234 0.769766 Br\n0.769766 0.769766 0.230234 Br\n",
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"density": 3.8711185542239015,
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"volume": 336.8127849016243,
"volume_molar": 20.28334000445184,
"formula_full": "K2 Al1 Hg1 Br6",
"formula_reduced": "K2AlHgBr6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:56.563000Z",
"spacegroup": 225
},
{
"id": "mp-1112210",
"created_at": "2022-09-04T14:41:56.895443Z",
"structure_string": "K2 Al1 Hg1 Cl6\n1.0\n0.000000 5.233902 5.233902\n5.233902 0.000000 5.233902\n5.233902 5.233902 0.000000\nK Al Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Hg\n0.774978 0.225022 0.225022 Cl\n0.225022 0.225022 0.774978 Cl\n0.225022 0.774978 0.774978 Cl\n0.225022 0.774978 0.225022 Cl\n0.774978 0.225022 0.774978 Cl\n0.774978 0.774978 0.225022 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Al-Cl-Hg-K",
"density": 3.0024756380652993,
"density_atomic": 0.03487331595010662,
"volume": 286.75219799307405,
"volume_molar": 17.268620995536814,
"formula_full": "K2 Al1 Hg1 Cl6",
"formula_reduced": "K2AlHgCl6",
"formula_anonymous": "ABC2D6",
"energy": -34.96705644,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.670000Z",
"spacegroup": 225
},
{
"id": "mp-1112209",
"created_at": "2022-09-04T14:39:20.859155Z",
"structure_string": "K2 Al1 Hg1 F6\n1.0\n0.000000 4.394579 4.394579\n4.394579 0.000000 4.394579\n4.394579 4.394579 0.000000\nK Al Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Hg\n0.790970 0.209030 0.209030 F\n0.209030 0.209030 0.790970 F\n0.209030 0.790970 0.790970 F\n0.209030 0.790970 0.209030 F\n0.790970 0.209030 0.790970 F\n0.790970 0.790970 0.209030 F\n",
"nsites": 10,
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"elements": [
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"F"
],
"chemical_system": "Al-F-Hg-K",
"density": 4.1064527746033805,
"density_atomic": 0.05891395465791298,
"volume": 169.73907214454596,
"volume_molar": 10.221925849262508,
"formula_full": "K2 Al1 Hg1 F6",
"formula_reduced": "K2AlHgF6",
"formula_anonymous": "ABC2D6",
"energy": -47.30293675,
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"updated_at": "2021-11-28T01:34:34.455000Z",
"spacegroup": 225
},
{
"id": "mp-1112208",
"created_at": "2022-09-04T14:47:59.082214Z",
"structure_string": "K2 Hg1 As1 Br6\n1.0\n0.000000 5.599800 5.599800\n5.599800 0.000000 5.599800\n5.599800 5.599800 0.000000\nK Hg As Br\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 Hg\n0.000000 0.000000 0.000000 As\n0.760758 0.239242 0.239242 Br\n0.239242 0.239242 0.760758 Br\n0.239242 0.760758 0.760758 Br\n0.239242 0.760758 0.239242 Br\n0.760758 0.239242 0.760758 Br\n0.760758 0.760758 0.239242 Br\n",
"nsites": 10,
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"elements": [
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"As",
"Br"
],
"chemical_system": "As-Br-Hg-K",
"density": 3.9392675011465212,
"density_atomic": 0.028474260617217667,
"volume": 351.194369343984,
"volume_molar": 21.149419263089005,
"formula_full": "K2 Hg1 As1 Br6",
"formula_reduced": "K2HgAsBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.2804786,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.424000Z",
"spacegroup": 225
},
{
"id": "mp-1112207",
"created_at": "2022-09-04T14:43:08.713238Z",
"structure_string": "K2 Hg1 As1 F6\n1.0\n0.000000 4.647298 4.647298\n4.647298 0.000000 4.647298\n4.647298 4.647298 0.000000\nK Hg As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.215719 0.215719 0.784281 F\n0.215719 0.784281 0.784281 F\n0.784281 0.784281 0.215719 F\n0.215719 0.784281 0.215719 F\n0.784281 0.215719 0.784281 F\n0.784281 0.215719 0.215719 F\n",
"nsites": 10,
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"elements": [
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"As",
"F"
],
"chemical_system": "As-F-Hg-K",
"density": 3.8688654322323064,
"density_atomic": 0.04981595255146474,
"volume": 200.73890968297806,
"volume_molar": 12.088779701198208,
"formula_full": "K2 Hg1 As1 F6",
"formula_reduced": "K2HgAsF6",
"formula_anonymous": "ABC2D6",
"energy": -42.19552938,
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"updated_at": "2021-11-28T01:36:04.518000Z",
"spacegroup": 225
},
{
"id": "mp-1112206",
"created_at": "2022-09-04T14:44:23.146386Z",
"structure_string": "K2 Ga1 Hg1 I6\n1.0\n0.000000 5.939725 5.939725\n5.939725 0.000000 5.939725\n5.939725 5.939725 0.000000\nK Ga Hg I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.757528 0.242472 0.242472 I\n0.242472 0.242472 0.757528 I\n0.242472 0.757528 0.757528 I\n0.242472 0.757528 0.242472 I\n0.757528 0.242472 0.757528 I\n0.757528 0.757528 0.242472 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ga",
"Hg",
"I"
],
"chemical_system": "Ga-Hg-I-K",
"density": 4.397624960015151,
"density_atomic": 0.023860030224120955,
"volume": 419.1109527552334,
"volume_molar": 25.239451515497255,
"formula_full": "K2 Ga1 Hg1 I6",
"formula_reduced": "K2GaHgI6",
"formula_anonymous": "ABC2D6",
"energy": -24.38333433,
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"updated_at": "2021-11-28T01:36:25.722000Z",
"spacegroup": 225
},
{
"id": "mp-1112205",
"created_at": "2022-09-04T14:41:55.621917Z",
"structure_string": "K2 Hg1 Bi1 Br6\n1.0\n0.000000 5.825727 5.825727\n5.825727 0.000000 5.825727\n5.825727 5.825727 0.000000\nK Hg Bi Br\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 Hg\n0.000000 0.000000 0.000000 Bi\n0.753484 0.246516 0.246516 Br\n0.246516 0.246516 0.753484 Br\n0.246516 0.753484 0.753484 Br\n0.246516 0.753484 0.246516 Br\n0.753484 0.246516 0.753484 Br\n0.753484 0.753484 0.246516 Br\n",
"nsites": 10,
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"elements": [
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"Bi",
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],
"chemical_system": "Bi-Br-Hg-K",
"density": 4.061448593726643,
"density_atomic": 0.025288298928937795,
"volume": 395.43980510910694,
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"formula_full": "K2 Hg1 Bi1 Br6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:40.353000Z",
"spacegroup": 225
},
{
"id": "mp-1112204",
"created_at": "2022-09-04T14:48:19.514453Z",
"structure_string": "K2 Ga1 Hg1 Br6\n1.0\n0.000000 5.521300 5.521300\n5.521300 0.000000 5.521300\n5.521300 5.521300 0.000000\nK Ga Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.762187 0.237813 0.237813 Br\n0.237813 0.237813 0.762187 Br\n0.237813 0.762187 0.762187 Br\n0.237813 0.762187 0.237813 Br\n0.762187 0.237813 0.762187 Br\n0.762187 0.762187 0.237813 Br\n",
"nsites": 10,
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"density": 4.0840455213944,
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"volume": 336.630941097194,
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"formula_full": "K2 Ga1 Hg1 Br6",
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"spacegroup": 225
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{
"id": "mp-1112203",
"created_at": "2022-09-04T14:45:37.252811Z",
"structure_string": "K2 In1 Hg1 Br6\n1.0\n0.000000 5.665119 5.665119\n5.665119 0.000000 5.665119\n5.665119 5.665119 0.000000\nK In Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.757234 0.242766 0.242766 Br\n0.242766 0.242766 0.757234 Br\n0.242766 0.757234 0.757234 Br\n0.242766 0.757234 0.242766 Br\n0.757234 0.242766 0.757234 Br\n0.757234 0.757234 0.242766 Br\n",
"nsites": 10,
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"elements": [
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"density": 3.986763395293981,
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"volume": 363.6278235799857,
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"formula_full": "K2 In1 Hg1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -28.83772369,
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"updated_at": "2021-11-28T01:37:05.542000Z",
"spacegroup": 225
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{
"id": "mp-1112201",
"created_at": "2022-09-04T14:45:59.462363Z",
"structure_string": "K2 Li1 Ce1 F6\n1.0\n6.195298 -0.000000 -0.000000\n3.097649 5.365285 -0.000000\n3.097649 1.788428 5.058439\nK Li Ce F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.260568 0.739432 0.260568 F\n0.739432 0.739432 0.260568 F\n0.739432 0.260568 0.739432 F\n0.739432 0.260568 0.260568 F\n0.260568 0.739432 0.739432 F\n0.260568 0.260568 0.739432 F\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Ce-F-K-Li",
"density": 3.3503469444357363,
"density_atomic": 0.0594741830638009,
"volume": 168.1401825943957,
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"formula_full": "K2 Li1 Ce1 F6",
"formula_reduced": "K2LiCeF6",
"formula_anonymous": "ABC2D6",
"energy": -56.52606259,
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"spacegroup": 225
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{
"id": "mp-1112200",
"created_at": "2022-09-04T14:39:14.164361Z",
"structure_string": "K2 In1 Hg1 Cl6\n1.0\n0.000000 5.388997 5.388997\n5.388997 0.000000 5.388997\n5.388997 5.388997 0.000000\nK In Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.760945 0.239055 0.239055 Cl\n0.239055 0.239055 0.760945 Cl\n0.239055 0.760945 0.760945 Cl\n0.239055 0.760945 0.239055 Cl\n0.760945 0.239055 0.760945 Cl\n0.760945 0.760945 0.239055 Cl\n",
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"formula_full": "K2 In1 Hg1 Cl6",
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"updated_at": "2021-11-28T01:34:41.134000Z",
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]
}