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{
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"results": [
{
"id": "jvasp-65643",
"created_at": "2022-09-04T14:36:04.775165Z",
"updated_at": "2022-09-04T14:36:04.775180Z",
"structure_string": "Ba2 Te1 Mo1\n1.0\n0.000000 4.173472 4.173472\n4.173472 0.000000 4.173472\n4.173472 4.173472 0.000000\nBa Te Mo\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Mo\n",
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{
"id": "jvasp-87978",
"created_at": "2022-09-04T14:35:51.711218Z",
"updated_at": "2022-09-04T14:35:51.711234Z",
"structure_string": "Hg12 Te8 I8\n1.0\n8.624853 0.000391 1.270532\n3.030121 8.075051 1.270532\n0.002744 0.001901 14.613257\nHg Te I\n12 8 8\ndirect\n0.676780 0.323219 0.750000 Hg\n0.500000 -0.000000 -0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.248211 0.694995 0.983815 Hg\n0.305005 0.751789 0.516185 Hg\n0.751789 0.305005 0.016185 Hg\n0.694994 0.248211 0.483815 Hg\n0.890072 0.863827 0.674547 Hg\n0.136172 0.109928 0.825453 Hg\n0.109928 0.136172 0.325453 Hg\n0.863827 0.890072 0.174547 Hg\n0.323219 0.676781 0.250000 Hg\n0.119105 0.592609 0.154989 Te\n0.141691 0.571246 0.635867 Te\n0.428753 0.858308 0.864134 Te\n0.858308 0.428754 0.364133 Te\n0.571246 0.141692 0.135867 Te\n0.592608 0.119105 0.654989 Te\n0.880894 0.407391 0.845011 Te\n0.407391 0.880894 0.345011 Te\n0.346628 0.388486 0.881751 I\n0.092889 0.129298 0.112583 I\n0.870701 0.907111 0.387417 I\n0.611513 0.653371 0.618249 I\n0.653371 0.611513 0.118249 I\n0.388486 0.346629 0.381751 I\n0.907110 0.870701 0.887417 I\n0.129298 0.092889 0.612583 I\n",
"nsites": 28,
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"elements": [
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"Te",
"I"
],
"chemical_system": "Hg-I-Te",
"density": 7.249664276187882,
"density_atomic": 0.027513079357017755,
"volume": 1017.6977879016674,
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"formula_full": "Hg12 Te8 I8",
"formula_reduced": "Hg3(TeI)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-68944",
"created_at": "2022-09-04T14:36:21.095645Z",
"updated_at": "2022-09-04T14:36:21.095673Z",
"structure_string": "Ba2 Nb1 Br1\n1.0\n-0.000000 4.173388 4.173388\n4.173388 -0.000000 4.173388\n4.173388 4.173388 -0.000000\nBa Nb Br\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
"Ba",
"Nb",
"Br"
],
"chemical_system": "Ba-Br-Nb",
"density": 5.111063566538509,
"density_atomic": 0.02751463188344894,
"volume": 145.3771948301495,
"volume_molar": 21.887048264027616,
"formula_full": "Ba2 Nb1 Br1",
"formula_reduced": "Ba2NbBr",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.26145386125,
"spacegroup": 225
},
{
"id": "jvasp-116107",
"created_at": "2022-09-04T14:38:47.168191Z",
"updated_at": "2022-09-04T14:38:47.168218Z",
"structure_string": "Ga1 Pd1 I4\n1.0\n-3.018179 3.018179 5.984083\n3.018179 -3.018179 5.984083\n3.018179 3.018179 -5.984083\nGa Pd I\n1 1 4\ndirect\n0.250000 0.749999 0.499999 Ga\n0.500000 0.500000 -0.000000 Pd\n0.643356 0.109824 0.002560 I\n0.890175 0.892736 0.533532 I\n0.359204 0.356643 0.466467 I\n0.107263 0.640795 -0.002561 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ga",
"Pd",
"I"
],
"chemical_system": "Ga-I-Pd",
"density": 5.207218018796432,
"density_atomic": 0.027517163504326803,
"volume": 218.0457298608034,
"volume_molar": 21.885034622311558,
"formula_full": "Ga1 Pd1 I4",
"formula_reduced": "GaPdI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.1608654749999999,
"spacegroup": 82
},
{
"id": "jvasp-8670",
"created_at": "2022-09-04T14:36:52.566235Z",
"updated_at": "2022-09-04T14:36:52.566255Z",
"structure_string": "Sb2 Te2 I2\n1.0\n4.282476 0.000127 -0.000345\n-2.140743 6.947513 -0.092674\n-2.137393 -1.030896 7.342200\nSb Te I\n2 2 2\ndirect\n0.378346 0.511919 0.245405 Sb\n0.621656 0.488080 0.754595 Sb\n0.077804 0.252176 0.903149 Te\n0.922198 0.747823 0.096851 Te\n0.783578 0.202467 0.365059 I\n0.216424 0.797532 0.634940 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Te",
"I"
],
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"density": 5.731174605707423,
"density_atomic": 0.02751836244939753,
"volume": 218.03622984591368,
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"formula_full": "Sb2 Te2 I2",
"formula_reduced": "SbTeI",
"formula_anonymous": "ABC",
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"spacegroup": 12
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{
"id": "jvasp-117874",
"created_at": "2022-09-04T14:38:29.174389Z",
"updated_at": "2022-09-04T14:38:29.174414Z",
"structure_string": "C1 N1 Cl1\n1.0\n3.729961 -0.000000 -0.000000\n-0.000000 3.729961 -0.000000\n0.000000 -0.000000 7.835852\nC N Cl\n1 1 1\ndirect\n0.000000 0.000000 0.156456 C\n0.000000 0.000000 0.005209 N\n0.000000 0.000000 0.797964 Cl\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"N",
"Cl"
],
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"density": 0.9363114410488281,
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"volume": 109.01714553993745,
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"formula_full": "C1 N1 Cl1",
"formula_reduced": "CNCl",
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"spacegroup": 99
},
{
"id": "jvasp-38214",
"created_at": "2022-09-04T14:37:40.033017Z",
"updated_at": "2022-09-04T14:37:40.033044Z",
"structure_string": "Rb3 Os1\n1.0\n0.000000 4.173018 4.173018\n4.173018 -0.000000 4.173018\n4.173018 4.173018 0.000000\nRb Os\n3 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.249999 0.249999 0.249999 Rb\n0.749999 0.749999 0.749999 Os\n",
"nsites": 4,
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"elements": [
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"Os"
],
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"density": 5.102928990648462,
"density_atomic": 0.027521951274212447,
"volume": 145.33853214644432,
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"formula_full": "Rb3 Os1",
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"formula_anonymous": "AB3",
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"spacegroup": 225
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{
"id": "jvasp-66369",
"created_at": "2022-09-04T14:35:42.527081Z",
"updated_at": "2022-09-04T14:35:42.527103Z",
"structure_string": "Ba4 Nb1 Mo1\n1.0\n-0.000000 4.776903 4.776903\n4.776903 -0.000000 4.776903\n4.776903 4.776903 0.000000\nBa Nb Mo\n4 1 1\ndirect\n0.125687 0.624771 0.624771 Ba\n0.624771 0.624771 0.624771 Ba\n0.624771 0.125687 0.624771 Ba\n0.624771 0.624771 0.125687 Ba\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Mo\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.027522126521556375,
"volume": 218.0064100534009,
"volume_molar": 21.88108813206432,
"formula_full": "Ba4 Nb1 Mo1",
"formula_reduced": "Ba4NbMo",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.222574863333333,
"spacegroup": 216
},
{
"id": "jvasp-65555",
"created_at": "2022-09-04T14:36:13.679834Z",
"updated_at": "2022-09-04T14:36:13.679846Z",
"structure_string": "Ba2 Zr1 Hg1\n1.0\n-0.000000 4.172765 4.172765\n4.172765 -0.000000 4.172765\n4.172765 4.172765 -0.000000\nBa Zr Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750001 0.750001 Ba\n0.500001 0.500001 0.500001 Zr\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.473254803333672,
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"volume": 145.31209917680758,
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"formula_full": "Ba2 Zr1 Hg1",
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{
"id": "jvasp-65751",
"created_at": "2022-09-04T14:35:58.549728Z",
"updated_at": "2022-09-04T14:35:58.549760Z",
"structure_string": "Ba2 Ge1 Pb1\n1.0\n-0.000000 4.172711 4.172711\n4.172711 -0.000000 4.172711\n4.172711 4.172711 -0.000000\nBa Ge Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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},
{
"id": "jvasp-38215",
"created_at": "2022-09-04T14:37:52.543040Z",
"updated_at": "2022-09-04T14:37:52.543060Z",
"structure_string": "Rb3 Os1\n1.0\n-2.949427 2.949427 4.175840\n2.949427 -2.949427 4.175840\n2.949427 2.949427 -4.175840\nRb Os\n3 1\ndirect\n0.750002 0.250000 0.500002 Rb\n0.250000 0.750002 0.500002 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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"elements": [
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"volume": 145.30452683504546,
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{
"id": "jvasp-98046",
"created_at": "2022-09-04T14:35:57.192737Z",
"updated_at": "2022-09-04T14:35:57.192760Z",
"structure_string": "Rb8 Zr6 Te32\n1.0\n11.074563 0.013943 -1.335587\n-4.800679 9.979960 -1.335587\n-0.006386 -0.010172 15.112276\nRb Zr Te\n8 6 32\ndirect\n0.747764 0.448985 0.429039 Rb\n0.551015 0.252236 0.070961 Rb\n0.252236 0.551015 0.570961 Rb\n0.448985 0.747764 0.929039 Rb\n0.245446 0.969844 0.368135 Rb\n0.030156 0.754554 0.131865 Rb\n0.754554 0.030156 0.631865 Rb\n0.969844 0.245446 0.868135 Rb\n0.106683 0.893317 0.750000 Zr\n0.893317 0.106683 0.250000 Zr\n0.432329 0.210162 0.728504 Zr\n0.567671 0.789837 0.271496 Zr\n0.210162 0.432329 0.228503 Zr\n0.789837 0.567671 0.771496 Zr\n0.402103 0.882077 0.159584 Te\n0.623618 0.081441 0.285506 Te\n0.081441 0.623618 0.785506 Te\n0.376382 0.918559 0.714494 Te\n0.117923 0.597897 0.340416 Te\n0.882076 0.402103 0.659584 Te\n0.168172 0.526719 0.055268 Te\n0.455849 0.575271 0.378602 Te\n0.424729 0.544151 0.121398 Te\n0.544150 0.424729 0.621398 Te\n0.575270 0.455849 0.878602 Te\n0.473281 0.831827 0.444732 Te\n0.918558 0.376382 0.214494 Te\n0.597897 0.117923 0.840416 Te\n0.637350 0.734078 0.741440 Te\n0.847619 0.911706 0.376125 Te\n0.362649 0.265922 0.258559 Te\n0.734078 0.637350 0.241440 Te\n0.911705 0.847619 0.876126 Te\n0.152381 0.088294 0.623874 Te\n0.088294 0.152381 0.123874 Te\n0.526718 0.168172 0.555268 Te\n0.198165 0.904818 0.946507 Te\n0.095181 0.801834 0.553493 Te\n0.801834 0.095182 0.053493 Te\n0.904818 0.198166 0.446506 Te\n0.249277 0.156411 0.875177 Te\n0.843589 0.750722 0.624822 Te\n0.750722 0.843589 0.124822 Te\n0.156410 0.249277 0.375177 Te\n0.265922 0.362650 0.758559 Te\n0.831827 0.473281 0.944732 Te\n",
"nsites": 46,
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"elements": [
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],
"chemical_system": "Rb-Te-Zr",
"density": 5.281094978191493,
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}