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{
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{
"id": "jvasp-54584",
"created_at": "2022-09-04T14:38:35.669655Z",
"updated_at": "2022-09-04T14:38:35.669865Z",
"structure_string": "Tl21 Sb6\n1.0\n9.706727 -0.000000 -3.431846\n-4.853363 8.406272 -3.431846\n0.000000 0.000000 10.295538\nTl Sb\n21 6\ndirect\n0.000000 0.349533 0.650467 Tl\n0.338849 0.338849 0.338849 Tl\n0.349533 0.699065 0.349532 Tl\n0.650468 0.300935 0.650467 Tl\n0.300935 0.650467 0.650467 Tl\n0.650468 0.349533 -0.000000 Tl\n0.000000 0.000000 0.000000 Tl\n0.000000 0.661151 -0.000000 Tl\n0.349533 0.650467 -0.000000 Tl\n0.650468 0.650467 0.300934 Tl\n0.000000 0.338849 -0.000000 Tl\n0.349533 -0.000000 0.650467 Tl\n0.661151 0.000000 -0.000000 Tl\n0.650468 -0.000000 0.349533 Tl\n0.338849 0.000000 -0.000000 Tl\n0.349533 0.349533 0.699065 Tl\n-0.000000 -0.000000 0.661151 Tl\n0.000000 0.650467 0.349532 Tl\n0.661151 0.661151 0.661151 Tl\n0.699066 0.349533 0.349532 Tl\n-0.000000 -0.000000 0.338849 Tl\n0.693148 -0.000000 0.693147 Sb\n0.000000 0.693147 0.693147 Sb\n0.000000 0.306852 0.306853 Sb\n0.306853 -0.000000 0.306853 Sb\n0.306853 0.306852 -0.000000 Sb\n0.693148 0.693147 -0.000000 Sb\n",
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"volume": 840.0890025924214,
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"formula_full": "Tl21 Sb6",
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{
"id": "jvasp-118227",
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"structure_string": "Rb2 Cu1 Se1\n1.0\n-0.000000 4.019824 4.019824\n4.019824 0.000000 4.019824\n4.019824 4.019824 -0.000000\nRb Cu Se\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.749999 0.749999 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Se\n",
"nsites": 4,
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"volume": 129.9125513647302,
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"formula_full": "Rb2 Cu1 Se1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-116525",
"created_at": "2022-09-04T14:38:43.515976Z",
"updated_at": "2022-09-04T14:38:43.516004Z",
"structure_string": "K2 Hg2 Br6 O2\n1.0\n8.180117 -0.085363 0.000000\n-6.977048 4.271114 0.000000\n-0.000000 -0.000000 10.107012\nK Hg Br O\n2 2 6 2\ndirect\n0.758758 0.241243 0.329572 K\n0.241242 0.758757 0.829571 K\n-0.000010 0.000010 0.579827 Hg\n0.000010 -0.000010 0.079827 Hg\n0.844917 0.155084 0.632369 Br\n0.155083 0.844915 0.132369 Br\n0.845001 0.155000 0.026794 Br\n0.154999 0.845000 0.526794 Br\n0.539450 0.460550 0.829571 Br\n0.460550 0.539450 0.329571 Br\n0.346808 0.653192 0.329566 O\n0.653192 0.346808 0.829565 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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],
"chemical_system": "Br-Hg-K-O",
"density": 4.7400016617779155,
"density_atomic": 0.03457203210222983,
"volume": 347.10137849334063,
"volume_molar": 17.419111327307782,
"formula_full": "K2 Hg2 Br6 O2",
"formula_reduced": "KHgBr3O",
"formula_anonymous": "ABCD3",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-53461",
"created_at": "2022-09-04T14:38:31.539863Z",
"updated_at": "2022-09-04T14:38:31.539893Z",
"structure_string": "Ba3 Bi2 F12\n1.0\n4.375017 0.012334 0.009298\n-2.141071 3.817518 -0.014179\n-1.515366 -1.392749 17.654517\nBa Bi F\n3 2 12\ndirect\n0.090153 0.988717 0.005298 Ba\n0.863644 0.397903 0.211762 Ba\n0.638482 0.811180 0.417668 Ba\n0.453251 0.296922 0.620813 Bi\n0.400823 0.713079 0.821156 Bi\n0.409004 0.130129 0.746141 F\n0.680285 0.746789 0.707359 F\n0.969078 0.863481 0.852075 F\n0.676674 0.802026 0.564634 F\n0.332898 0.163706 0.478140 F\n0.039482 0.483794 0.626953 F\n0.665777 0.207918 0.888902 F\n0.556823 0.752733 0.265497 F\n0.171995 0.043904 0.161088 F\n0.783906 0.342746 0.061857 F\n0.947198 0.456253 0.368248 F\n0.390526 0.618716 0.952410 F\n",
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"elements": [
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"density_atomic": 0.057564254982204924,
"volume": 295.32215791301877,
"volume_molar": 10.461597673524393,
"formula_full": "Ba3 Bi2 F12",
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"formula_anonymous": "A2B3C12",
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"spacegroup": 1
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{
"id": "jvasp-59058",
"created_at": "2022-09-04T14:38:35.791649Z",
"updated_at": "2022-09-04T14:38:35.791658Z",
"structure_string": "Ba8 I12 O2\n1.0\n5.476473 -9.485529 -0.000000\n5.476473 9.485529 0.000000\n-0.000000 -0.000000 8.462760\nBa I O\n8 12 2\ndirect\n0.406870 0.203435 0.128198 Ba\n0.203435 0.406870 0.628198 Ba\n0.203435 0.796565 0.628198 Ba\n0.796565 0.203435 0.128198 Ba\n0.796565 0.593130 0.128198 Ba\n0.593130 0.796565 0.628198 Ba\n0.666667 0.333333 0.525309 Ba\n0.333333 0.666667 0.025309 Ba\n0.467871 0.935741 0.325924 I\n0.532129 0.467871 0.825924 I\n0.935741 0.467871 0.825924 I\n0.064258 0.532129 0.325924 I\n0.467871 0.532129 0.325924 I\n0.532129 0.064258 0.825924 I\n0.136874 0.863126 0.013655 I\n0.863125 0.726251 0.513655 I\n0.863126 0.136874 0.513655 I\n0.136874 0.273748 0.013655 I\n0.273748 0.136874 0.513655 I\n0.726251 0.863125 0.013655 I\n0.666667 0.333333 0.223247 O\n0.333333 0.666667 0.723247 O\n",
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"elements": [
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"I",
"O"
],
"chemical_system": "Ba-I-O",
"density": 5.01139340017463,
"density_atomic": 0.025021777245647255,
"volume": 879.2341081138464,
"volume_molar": 24.06759800024837,
"formula_full": "Ba8 I12 O2",
"formula_reduced": "Ba4I6O",
"formula_anonymous": "AB4C6",
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"spacegroup": 186
},
{
"id": "jvasp-117561",
"created_at": "2022-09-04T14:38:35.807535Z",
"updated_at": "2022-09-04T14:38:35.807568Z",
"structure_string": "Ba1 Se1 Cl1\n1.0\n-0.000000 3.780482 3.780482\n3.780482 -0.000000 3.780482\n3.780482 3.780482 -0.000000\nBa Se Cl\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"density": 3.868386026671686,
"density_atomic": 0.02776193514103988,
"volume": 108.06163132213229,
"volume_molar": 21.692078485903515,
"formula_full": "Ba1 Se1 Cl1",
"formula_reduced": "BaSeCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-59000",
"created_at": "2022-09-04T14:38:35.919953Z",
"updated_at": "2022-09-04T14:38:35.919971Z",
"structure_string": "Na6 Sc2 Br12\n1.0\n3.614188 -6.259956 0.000000\n3.614188 6.259956 0.000000\n-0.000000 0.000000 13.023071\nNa Sc Br\n6 2 12\ndirect\n0.666667 0.333333 0.536278 Na\n0.666667 0.333333 0.963722 Na\n0.333333 0.666667 0.463722 Na\n0.333333 0.666667 0.036278 Na\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.750000 Na\n0.666667 0.333333 0.250000 Sc\n0.333333 0.666667 0.750000 Sc\n0.638041 0.956633 0.870786 Br\n0.043367 0.361959 0.629214 Br\n0.638041 0.681409 0.629214 Br\n0.318592 0.956633 0.629214 Br\n0.681409 0.638041 0.129214 Br\n0.956633 0.638041 0.370786 Br\n0.681409 0.043367 0.370786 Br\n0.361959 0.318592 0.370786 Br\n0.043367 0.681409 0.870786 Br\n0.361959 0.043367 0.129214 Br\n0.956633 0.318592 0.129214 Br\n0.318592 0.361959 0.870786 Br\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.3439828743491384,
"density_atomic": 0.03393943212860288,
"volume": 589.285051211707,
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"formula_full": "Na6 Sc2 Br12",
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"spacegroup": 163
},
{
"id": "jvasp-20201",
"created_at": "2022-09-04T14:38:31.446722Z",
"updated_at": "2022-09-04T14:38:31.446749Z",
"structure_string": "Ba2 Mg17\n1.0\n7.961504 0.003341 1.000153\n0.882785 7.912411 1.000153\n0.003733 0.003341 8.024079\nBa Mg\n2 17\ndirect\n0.337464 0.337464 0.337464 Ba\n0.662536 0.662535 0.662535 Ba\n0.845661 0.346995 0.346994 Mg\n0.154339 0.653005 0.653005 Mg\n0.653005 0.653005 0.154338 Mg\n0.653005 0.154339 0.653005 Mg\n0.292829 -0.000000 0.707170 Mg\n0.000000 0.707170 0.292829 Mg\n0.707170 0.292830 -0.000000 Mg\n0.346995 0.346995 0.845661 Mg\n0.292830 0.707170 -0.000000 Mg\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 -0.000000 0.500000 Mg\n0.901917 0.901917 0.901916 Mg\n0.098083 0.098083 0.098083 Mg\n0.346995 0.845661 0.346994 Mg\n-0.000000 0.292830 0.707170 Mg\n0.707170 -0.000000 0.292830 Mg\n",
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},
{
"id": "jvasp-12369",
"created_at": "2022-09-04T14:38:35.978164Z",
"updated_at": "2022-09-04T14:38:35.978185Z",
"structure_string": "Ba8 Pb4\n1.0\n5.743665 0.000000 0.000000\n0.000000 8.621486 0.000000\n0.000000 0.000000 10.724273\nBa Pb\n8 4\ndirect\n0.250000 0.518667 0.183979 Ba\n0.749999 0.481333 0.816020 Ba\n0.250000 0.018667 0.316020 Ba\n0.749999 0.981334 0.683979 Ba\n0.749999 0.839006 0.080315 Ba\n0.250000 0.160995 0.919685 Ba\n0.749999 0.339005 0.419685 Ba\n0.250000 0.660995 0.580314 Ba\n0.250000 0.745275 0.899581 Pb\n0.749999 0.254725 0.100419 Pb\n0.250000 0.245275 0.600419 Pb\n0.749999 0.754725 0.399581 Pb\n",
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"spacegroup": 62
},
{
"id": "jvasp-117568",
"created_at": "2022-09-04T14:38:35.924129Z",
"updated_at": "2022-09-04T14:38:35.924153Z",
"structure_string": "Ba1 Sn1 Cl2\n1.0\n4.329196 0.000000 -0.000000\n0.000000 4.329196 0.000000\n-0.000000 0.000000 6.788044\nBa Sn Cl\n1 1 2\ndirect\n0.500000 0.500000 0.558046 Ba\n0.000000 0.000000 0.883376 Sn\n0.000000 0.000000 0.446417 Cl\n0.500000 0.500000 0.122160 Cl\n",
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{
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"structure_string": "Ga1 I3\n1.0\n7.323511 -0.142595 -0.714511\n-2.512954 -5.436572 0.729729\n0.761491 -0.892117 -3.997259\nGa I\n1 3\ndirect\n0.574633 0.568001 0.116120 Ga\n0.912640 0.952684 -0.051688 I\n0.236269 0.614547 0.283857 I\n0.574853 0.274629 0.616280 I\n",
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},
{
"id": "jvasp-21680",
"created_at": "2022-09-04T14:38:31.386177Z",
"updated_at": "2022-09-04T14:38:31.386197Z",
"structure_string": "Ca6 Hg4\n1.0\n8.503955 -0.000000 0.000000\n-0.000000 8.503955 0.000000\n-0.000000 -0.000000 4.114879\nCa Hg\n6 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.654060 0.154061 0.500000 Ca\n0.154061 0.345939 0.500000 Ca\n0.845939 0.654060 0.500000 Ca\n0.345939 0.845939 0.500000 Ca\n0.855936 0.355936 0.000000 Hg\n0.355936 0.144063 0.000000 Hg\n0.644063 0.855936 0.000000 Hg\n0.144063 0.644063 0.000000 Hg\n",
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"volume": 297.57673600460515,
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"formula_full": "Ca6 Hg4",
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"spacegroup": 127
}
]
}