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{
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{
"id": "jvasp-116979",
"created_at": "2022-09-04T14:38:45.753248Z",
"updated_at": "2022-09-04T14:38:45.753271Z",
"structure_string": "Na6 Dy2 Br12\n1.0\n7.690819 0.000000 0.000000\n-0.000000 5.899496 3.937981\n0.000000 -0.165637 12.743732\nNa Dy Br\n6 2 12\ndirect\n0.500000 0.500000 -0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.096943 0.705092 0.755990 Na\n0.903057 0.294908 0.244010 Na\n0.596943 0.294907 0.744010 Na\n0.403057 0.705093 0.255990 Na\n0.500000 -0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.678080 0.394114 0.428497 Br\n0.321920 0.605886 0.571503 Br\n0.057311 0.908208 0.241910 Br\n0.942689 0.091792 0.758090 Br\n0.557311 0.091792 0.258090 Br\n0.187910 0.241615 0.423060 Br\n0.687910 0.758385 0.076940 Br\n0.312090 0.241615 0.923060 Br\n0.821920 0.394114 0.928497 Br\n0.812090 0.758385 0.576940 Br\n0.442689 0.908208 0.741910 Br\n0.178080 0.605886 0.071503 Br\n",
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{
"id": "jvasp-114098",
"created_at": "2022-09-04T14:38:46.831593Z",
"updated_at": "2022-09-04T14:38:46.831621Z",
"structure_string": "Ba2 Te2\n1.0\n4.981331 0.000000 -0.000000\n0.000000 4.981331 -0.000000\n-0.000000 -0.000000 7.045218\nBa Te\n2 2\ndirect\n0.000000 0.000000 0.249997 Ba\n0.500000 0.500000 0.750004 Ba\n0.000000 0.000000 0.750012 Te\n0.500000 0.500000 0.249988 Te\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",
"nsites": 12,
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"density": 6.026781789737446,
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"volume": 531.0544959566781,
"volume_molar": 26.650707715683055,
"formula_full": "Ba8 Pb4",
"formula_reduced": "Ba2Pb",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"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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"chemical_system": "Br-Na-Sc",
"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
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{
"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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"elements": [
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"formula_full": "Ba1 Se1 Cl1",
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"spacegroup": 216
},
{
"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",
"nsites": 22,
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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-120553",
"created_at": "2022-09-04T14:38:45.436278Z",
"updated_at": "2022-09-04T14:38:45.436308Z",
"structure_string": "Ag4 Hg4 S4 Br1 Cl3\n1.0\n4.523090 -0.004324 0.004703\n0.006751 6.901585 0.033823\n0.002323 0.003083 12.992741\nAg Hg S Br Cl\n4 4 4 1 3\ndirect\n-0.000863 0.791415 0.460286 Ag\n0.000946 0.208780 0.541747 Ag\n0.001209 0.291823 0.042169 Ag\n0.998701 0.700468 0.951448 Ag\n0.499985 0.623132 0.244786 Hg\n0.500024 0.374834 0.756181 Hg\n0.500300 0.125474 0.262602 Hg\n0.499675 0.876512 0.740134 Hg\n0.499526 0.857760 0.385180 S\n0.500544 0.140694 0.616874 S\n0.500754 0.359808 0.121287 S\n0.499122 0.638598 0.878672 S\n0.000646 0.873328 0.133513 Br\n-0.000540 0.137982 0.863052 Cl\n0.999709 0.370315 0.365356 Cl\n0.000255 0.629081 0.636707 Cl\n",
"nsites": 16,
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"elements": [
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"Hg",
"S",
"Br",
"Cl"
],
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"density": 6.339210758575263,
"density_atomic": 0.03944893752057689,
"volume": 405.58760274986537,
"volume_molar": 15.265660214191577,
"formula_full": "Ag4 Hg4 S4 Br1 Cl3",
"formula_reduced": "Ag4Hg4S4BrCl3",
"formula_anonymous": "AB3C4D4E4",
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"spacegroup": 6
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{
"id": "jvasp-105003",
"created_at": "2022-09-04T14:38:45.385016Z",
"updated_at": "2022-09-04T14:38:45.385041Z",
"structure_string": "K3 Tm1 Cl6\n1.0\n6.698045 -0.000000 3.867118\n2.232682 6.314978 3.867118\n-0.000000 -0.000000 7.734237\nK Tm Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tm\n0.764383 0.235618 0.235617 Cl\n0.235617 0.235618 0.764383 Cl\n0.235617 0.764383 0.764383 Cl\n0.235617 0.764383 0.235618 Cl\n0.764383 0.235618 0.764383 Cl\n0.764383 0.764383 0.235618 Cl\n",
"nsites": 10,
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"elements": [
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"density": 2.5325978276821335,
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"volume": 327.1428093581052,
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"formula_full": "K3 Tm1 Cl6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
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{
"id": "jvasp-115699",
"created_at": "2022-09-04T14:38:45.665410Z",
"updated_at": "2022-09-04T14:38:45.665438Z",
"structure_string": "Li1 Mg1 Br1\n1.0\n-1.735011 1.735011 6.231188\n1.735011 -1.735011 6.231188\n1.735011 1.735011 -6.231188\nLi Mg Br\n1 1 1\ndirect\n0.709285 0.709285 0.000000 Li\n0.018694 0.018694 0.000000 Mg\n0.272022 0.272022 0.000000 Br\n",
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"volume": 75.03006296999975,
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"formula_full": "Li1 Mg1 Br1",
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{
"id": "jvasp-110753",
"created_at": "2022-09-04T14:38:45.378810Z",
"updated_at": "2022-09-04T14:38:45.378830Z",
"structure_string": "Ca2 Zn1 Pb1\n1.0\n4.638107 -0.000000 2.677812\n1.546036 4.372849 2.677812\n-0.000000 -0.000000 5.355625\nCa Zn Pb\n2 1 1\ndirect\n0.750001 0.750000 0.749998 Ca\n0.250000 0.250000 0.249999 Ca\n0.000000 0.000000 0.000000 Zn\n0.500001 0.500000 0.499999 Pb\n",
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{
"id": "jvasp-115229",
"created_at": "2022-09-04T14:38:41.903437Z",
"updated_at": "2022-09-04T14:38:41.903460Z",
"structure_string": "Mg1 O1\n1.0\n4.159167 0.469050 -0.398692\n2.321524 -1.865807 -0.173512\n1.880791 0.185472 -2.306944\nMg O\n1 1\ndirect\n0.044460 -0.034187 0.006480 Mg\n0.544463 0.965788 0.006512 O\n",
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{
"id": "jvasp-110711",
"created_at": "2022-09-04T14:38:48.450036Z",
"updated_at": "2022-09-04T14:38:48.450063Z",
"structure_string": "Rb2 Tl2 I6\n1.0\n7.570462 -0.000000 4.370808\n2.523487 7.137500 4.370808\n-0.000000 -0.000000 8.741617\nRb Tl I\n2 2 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.750012 0.249988 0.249988 I\n0.249988 0.249988 0.750013 I\n0.249988 0.750012 0.750013 I\n0.249988 0.750012 0.249988 I\n0.750012 0.249988 0.750013 I\n0.750012 0.750012 0.249988 I\n",
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}