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{
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{
"id": "jvasp-85570",
"created_at": "2022-09-04T14:36:21.201759Z",
"updated_at": "2022-09-04T14:36:21.201774Z",
"structure_string": "Hg8 Cl4 O4\n1.0\n7.461892 0.428640 0.783638\n-3.555575 5.278449 -1.810707\n1.256037 0.180948 9.137779\nHg Cl O\n8 4 4\ndirect\n0.812093 0.089084 0.889777 Hg\n0.249647 0.150232 0.396290 Hg\n0.371952 -0.000359 0.707407 Hg\n0.627727 0.000539 0.290206 Hg\n-0.000160 0.500089 0.498804 Hg\n0.187554 0.911060 0.107829 Hg\n0.750010 0.849919 0.601316 Hg\n0.499828 0.500079 0.998812 Hg\n0.694095 0.590033 0.330016 Cl\n-0.030853 0.663202 0.884158 Cl\n0.030506 0.336961 0.113441 Cl\n0.305553 0.410117 0.667589 Cl\n0.740087 0.172840 0.504097 O\n0.259604 0.827337 0.493523 O\n0.475936 0.159377 0.924703 O\n0.523719 0.840785 0.072910 O\n",
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{
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"structure_string": "Tl2 Bi2 F8\n1.0\n5.541511 -0.022354 -4.377342\n-1.313937 5.383531 -4.377342\n0.017627 0.022354 7.061809\nTl Bi F\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.500000 0.500000 0.000000 Bi\n0.250000 0.750000 0.500000 Bi\n0.375000 0.423232 0.548232 F\n0.875000 0.826768 0.451768 F\n0.576768 0.125000 0.951768 F\n0.875000 0.423233 0.048233 F\n0.173232 0.625000 0.048232 F\n0.375000 0.826767 0.951768 F\n0.173232 0.125000 0.548232 F\n0.576768 0.625000 0.451768 F\n",
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"density": 7.682144022107912,
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"volume": 211.55472563187556,
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"formula_full": "Tl2 Bi2 F8",
"formula_reduced": "TlBiF4",
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{
"id": "jvasp-33897",
"created_at": "2022-09-04T14:37:17.777180Z",
"updated_at": "2022-09-04T14:37:17.777206Z",
"structure_string": "In1 Sn1 Cl3\n1.0\n-0.200902 0.088439 5.564390\n5.568436 0.051704 -0.082133\n0.210184 5.561173 0.189000\nIn Sn Cl\n1 1 3\ndirect\n0.070705 0.068747 0.943126 In\n0.506888 0.504842 0.507308 Sn\n0.458658 0.012072 0.554187 Cl\n0.459446 0.457833 0.000372 Cl\n0.014303 0.456508 0.555006 Cl\n",
"nsites": 5,
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"elements": [
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"Sn",
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],
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"density": 3.2801520526165624,
"density_atomic": 0.029058977515889498,
"volume": 172.06386553917775,
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"formula_full": "In1 Sn1 Cl3",
"formula_reduced": "InSnCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 160
},
{
"id": "jvasp-41179",
"created_at": "2022-09-04T14:38:14.088764Z",
"updated_at": "2022-09-04T14:38:14.088779Z",
"structure_string": "Mg2 Ag1 Pt1\n1.0\n-0.000000 3.230018 3.230018\n3.230018 0.000000 3.230018\n3.230018 3.230018 -0.000000\nMg Ag Pt\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.499999 0.499999 0.499999 Mg\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
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"density": 8.66176601474609,
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"volume": 67.39766075947912,
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"formula_full": "Mg2 Ag1 Pt1",
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},
{
"id": "jvasp-179",
"created_at": "2022-09-04T14:38:08.570401Z",
"updated_at": "2022-09-04T14:38:08.570433Z",
"structure_string": "Ge3 I6\n1.0\n2.130366 -3.689902 0.000000\n2.130366 3.689902 0.000000\n-0.000000 -0.000000 20.895928\nGe I\n3 6\ndirect\n0.000000 0.000000 0.000000 Ge\n0.333334 0.666668 0.333361 Ge\n0.666668 0.333334 0.666639 Ge\n-0.000000 0.000000 0.248499 I\n-0.000000 0.000000 0.751502 I\n0.333334 0.666668 0.084857 I\n0.666668 0.333334 0.915143 I\n0.333334 0.666668 0.581778 I\n0.666668 0.333334 0.418222 I\n",
"nsites": 9,
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"elements": [
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"chemical_system": "Ge-I",
"density": 4.950224575894485,
"density_atomic": 0.027395661814631645,
"volume": 328.51916704539053,
"volume_molar": 21.982096292281057,
"formula_full": "Ge3 I6",
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{
"id": "jvasp-117794",
"created_at": "2022-09-04T14:38:28.565853Z",
"updated_at": "2022-09-04T14:38:28.565885Z",
"structure_string": "I1 Br2\n1.0\n4.419183 -0.551685 0.007592\n0.866123 -5.682551 -0.155735\n0.252566 -0.348461 -4.176311\nI Br\n1 2\ndirect\n0.965810 0.047791 0.067868 I\n0.286675 0.353290 0.782241 Br\n0.644992 0.742317 0.353464 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Br-I",
"density": 4.637096000302277,
"density_atomic": 0.029219424785852894,
"volume": 102.67142566928639,
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"formula_full": "I1 Br2",
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"spacegroup": 2
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{
"id": "jvasp-104773",
"created_at": "2022-09-04T14:37:11.857650Z",
"updated_at": "2022-09-04T14:37:11.857676Z",
"structure_string": "Rb3 Sb1 F6\n1.0\n6.854806 -0.283458 -2.005256\n-2.190147 6.610242 -1.603801\n0.075747 -0.314158 7.140822\nRb Sb F\n3 1 6\ndirect\n-0.000000 0.500000 -0.000000 Rb\n0.500000 -0.000000 -0.000000 Rb\n0.000000 -0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.056500 0.767712 0.767741 F\n0.943501 0.232287 0.232258 F\n0.767793 0.767756 0.056450 F\n0.232207 0.232243 0.943549 F\n0.767676 0.056483 0.767742 F\n0.232324 0.943516 0.232257 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"F"
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"chemical_system": "F-Rb-Sb",
"density": 2.5916481775192706,
"density_atomic": 0.031712179245468014,
"volume": 315.3362600089711,
"volume_molar": 18.98999344505983,
"formula_full": "Rb3 Sb1 F6",
"formula_reduced": "Rb3SbF6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.007398,
"spacegroup": 166
},
{
"id": "jvasp-4543",
"created_at": "2022-09-04T14:37:41.954460Z",
"updated_at": "2022-09-04T14:37:41.954477Z",
"structure_string": "Rb3 Y1 F6\n1.0\n6.039329 0.000000 -3.452706\n-1.973925 5.707637 -3.452706\n-0.060109 -0.084390 6.903083\nRb Y F\n3 1 6\ndirect\n0.750000 0.250000 0.499999 Rb\n0.250001 0.750000 0.500000 Rb\n0.500001 0.500000 -0.000000 Rb\n0.000000 0.000000 0.000000 Y\n0.690442 -0.000000 -0.000000 F\n0.000001 0.690442 0.000000 F\n0.000000 0.309558 0.000000 F\n0.309558 -0.000000 -0.000000 F\n0.229510 0.229510 0.459019 F\n0.770491 0.770490 0.540980 F\n",
"nsites": 10,
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"density": 3.253332790133025,
"density_atomic": 0.04265630768295621,
"volume": 234.43191741594663,
"volume_molar": 14.117820053155263,
"formula_full": "Rb3 Y1 F6",
"formula_reduced": "Rb3YF6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.00741,
"spacegroup": 139
},
{
"id": "jvasp-34723",
"created_at": "2022-09-04T14:38:32.772879Z",
"updated_at": "2022-09-04T14:38:32.772903Z",
"structure_string": "K2 Bi2 F12\n1.0\n5.446795 0.000000 -0.000000\n0.000000 5.446795 -0.000000\n-0.000000 -0.000000 9.655175\nK Bi F\n2 2 12\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.750000 Bi\n0.000000 0.000000 0.250000 Bi\n0.731614 0.731614 0.250000 F\n0.191181 0.191322 0.602310 F\n0.191322 0.191181 0.897690 F\n0.808678 0.191181 0.397690 F\n0.268387 0.731614 0.750000 F\n0.808678 0.808820 0.897690 F\n0.191322 0.808820 0.397690 F\n0.191181 0.808678 0.102310 F\n0.268387 0.268387 0.250000 F\n0.808820 0.808678 0.602310 F\n0.731614 0.268387 0.750000 F\n0.808820 0.191322 0.102310 F\n",
"nsites": 16,
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"density_atomic": 0.055857021348809544,
"volume": 286.44563590466146,
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"formula_full": "K2 Bi2 F12",
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{
"id": "jvasp-76702",
"created_at": "2022-09-04T14:36:33.317535Z",
"updated_at": "2022-09-04T14:36:33.317548Z",
"structure_string": "Li1 Ca2 Sn1\n1.0\n-16.602349 1.971320 -6.366218\n-9.995883 0.159045 -1.021677\n-8.699809 3.824893 -3.266542\nLi Ca Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.488556 0.174259 0.174259 Ca\n0.511446 0.825740 0.825738 Ca\n0.500000 -0.000000 -0.000000 Sn\n",
"nsites": 4,
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"volume": 131.4931001263062,
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"formula_full": "Li1 Ca2 Sn1",
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},
{
"id": "jvasp-68960",
"created_at": "2022-09-04T14:36:18.665418Z",
"updated_at": "2022-09-04T14:36:18.665434Z",
"structure_string": "Ba1 Ca1 Br2\n1.0\n4.202621 0.000000 0.000000\n0.000000 4.202621 0.000000\n0.000000 0.000000 7.942024\nBa Ca Br\n1 1 2\ndirect\n0.500000 0.500000 0.810577 Ba\n0.000000 0.000000 0.389702 Ca\n0.000000 0.000000 0.006735 Br\n0.500000 0.500000 0.292985 Br\n",
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{
"id": "jvasp-36927",
"created_at": "2022-09-04T14:38:05.114707Z",
"updated_at": "2022-09-04T14:38:05.114727Z",
"structure_string": "K1 Ge1 Br3\n1.0\n5.539197 0.048974 0.043725\n0.136854 5.538397 0.059708\n0.146015 0.131371 5.538526\nK Ge Br\n1 1 3\ndirect\n0.951246 0.962322 0.958839 K\n0.476222 0.488306 0.486413 Ge\n0.503821 0.016929 0.514898 Br\n0.004746 0.515844 0.514459 Br\n0.503966 0.516600 0.015391 Br\n",
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