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{
"id": "jvasp-18033",
"created_at": "2022-09-04T14:38:08.988252Z",
"updated_at": "2022-09-04T14:38:08.988263Z",
"structure_string": "Ti1 Zn3\n1.0\n3.921483 0.000000 -0.000000\n0.000000 3.921483 0.000000\n0.000000 0.000000 3.921483\nTi Zn\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n",
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{
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"structure_string": "Mg1 In1 Br1\n1.0\n5.519135 0.000000 -0.000000\n-2.759568 4.779711 0.000000\n-0.000000 0.000000 3.370062\nMg In Br\n1 1 1\ndirect\n0.666668 0.333333 0.000000 Mg\n0.333334 0.666666 0.000000 In\n0.000000 0.000000 0.000000 Br\n",
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{
"id": "jvasp-20486",
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"structure_string": "Ca1 Cu5\n1.0\n2.551505 -4.419336 -0.000000\n2.551505 4.419336 0.000000\n0.000000 0.000000 4.067147\nCa Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333332 0.666666 0.000000 Cu\n0.666666 0.333332 0.000000 Cu\n0.500000 -0.000001 0.500000 Cu\n0.499999 0.499999 0.500000 Cu\n-0.000001 0.500000 0.500000 Cu\n",
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{
"id": "jvasp-109435",
"created_at": "2022-09-04T14:38:27.656650Z",
"updated_at": "2022-09-04T14:38:27.656678Z",
"structure_string": "K2 Na1 As1 F6\n1.0\n5.228984 -0.000000 3.018955\n1.742995 4.929933 3.018955\n-0.000000 -0.000000 6.037910\nK Na As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250001 K\n0.749999 0.750000 0.750002 K\n0.499999 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 As\n0.241255 0.241255 0.758746 F\n0.241254 0.758745 0.758746 F\n0.758744 0.758745 0.241257 F\n0.241254 0.758745 0.241256 F\n0.758744 0.241255 0.758746 F\n0.758744 0.241255 0.241256 F\n",
"nsites": 10,
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"elements": [
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"density": 3.094920149646811,
"density_atomic": 0.06424732273154014,
"volume": 155.6485091493287,
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"formula_full": "K2 Na1 As1 F6",
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},
{
"id": "jvasp-109886",
"created_at": "2022-09-04T14:38:09.216779Z",
"updated_at": "2022-09-04T14:38:09.216803Z",
"structure_string": "Rb2 Pr1 Ag1 Br6\n1.0\n6.966020 -0.000000 4.021834\n2.322007 6.567627 4.021834\n-0.000000 -0.000000 8.043667\nRb Pr Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.753165 0.246836 0.246835 Br\n0.246835 0.246836 0.753165 Br\n0.246836 0.753165 0.753164 Br\n0.246836 0.753165 0.246835 Br\n0.753165 0.246836 0.753164 Br\n0.753165 0.753165 0.246835 Br\n",
"nsites": 10,
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"elements": [
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"density": 4.057204875840929,
"density_atomic": 0.027173946776223697,
"volume": 367.9995431782353,
"volume_molar": 22.161450486350308,
"formula_full": "Rb2 Pr1 Ag1 Br6",
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{
"id": "jvasp-36983",
"created_at": "2022-09-04T14:38:09.252402Z",
"updated_at": "2022-09-04T14:38:09.252411Z",
"structure_string": "Tl2 In2 Cl6\n1.0\n7.233009 0.439294 0.358927\n3.980282 6.899494 0.090874\n3.935862 2.253382 6.553850\nTl In Cl\n2 2 6\ndirect\n0.014212 -0.011854 -0.001841 Tl\n0.471793 0.501914 0.511798 Tl\n0.242985 0.244995 0.255009 In\n0.742999 0.744980 0.755017 In\n0.478713 0.069509 -0.113212 Cl\n0.007309 0.420502 0.623167 Cl\n0.481311 0.550862 0.079312 Cl\n0.004711 0.939073 0.430707 Cl\n0.480391 0.875960 0.562143 Cl\n0.005572 0.614056 -0.052103 Cl\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Cl-In-Tl",
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"density_atomic": 0.032493599496908235,
"volume": 307.7529161074168,
"volume_molar": 18.533313800993355,
"formula_full": "Tl2 In2 Cl6",
"formula_reduced": "TlInCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 148
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{
"id": "jvasp-33830",
"created_at": "2022-09-04T14:38:06.207491Z",
"updated_at": "2022-09-04T14:38:06.207508Z",
"structure_string": "Lu2 Br6\n1.0\n9.573194 -0.000000 0.000000\n-4.786597 8.290631 0.000000\n-0.000000 -0.000000 3.647041\nLu Br\n2 6\ndirect\n0.333333 0.666666 0.750001 Lu\n0.666668 0.333333 0.250000 Lu\n0.208396 0.416794 0.250000 Br\n0.583205 0.791603 0.250000 Br\n0.208397 0.791603 0.250000 Br\n0.791603 0.583207 0.750001 Br\n0.416793 0.208397 0.750001 Br\n0.791603 0.208397 0.750001 Br\n",
"nsites": 8,
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"elements": [
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"volume": 289.45768977450166,
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"formula_full": "Lu2 Br6",
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"spacegroup": 194
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{
"id": "jvasp-109486",
"created_at": "2022-09-04T14:38:16.529733Z",
"updated_at": "2022-09-04T14:38:16.529764Z",
"structure_string": "Rb2 Al1 Tl1 Br6\n1.0\n6.869209 -0.000000 3.965940\n2.289736 6.476352 3.965940\n-0.000000 -0.000000 7.931879\nRb Al Tl Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.775632 0.224368 0.224369 Br\n0.224369 0.224368 0.775631 Br\n0.224369 0.775631 0.775631 Br\n0.224369 0.775631 0.224368 Br\n0.775632 0.224368 0.775631 Br\n0.775632 0.775631 0.224368 Br\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Al-Br-Rb-Tl",
"density": 4.149241563635046,
"density_atomic": 0.028339145041462878,
"volume": 352.86879633697646,
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"formula_full": "Rb2 Al1 Tl1 Br6",
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"spacegroup": 225
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{
"id": "jvasp-38055",
"created_at": "2022-09-04T14:38:06.220401Z",
"updated_at": "2022-09-04T14:38:06.220423Z",
"structure_string": "Rb2 S1 Br1 Cl6\n1.0\n-0.000000 5.246253 5.246253\n5.246253 0.000000 5.246253\n5.246253 5.246253 -0.000000\nRb S Br Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n0.224325 0.775674 0.775674 Cl\n0.224325 0.775674 0.224325 Cl\n0.775674 0.224325 0.775674 Cl\n0.775674 0.775674 0.224325 Cl\n0.224325 0.224325 0.775674 Cl\n0.775674 0.224325 0.224325 Cl\n",
"nsites": 10,
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{
"id": "jvasp-108604",
"created_at": "2022-09-04T14:38:06.224053Z",
"updated_at": "2022-09-04T14:38:06.224063Z",
"structure_string": "Rb2 Y1 Hg1 F6\n1.0\n5.752607 -0.000000 3.321269\n1.917536 5.423610 3.321269\n-0.000000 -0.000000 6.642538\nRb Y Hg F\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500001 0.500000 0.500000 Hg\n0.770023 0.229977 0.229977 F\n0.229978 0.229977 0.770023 F\n0.229978 0.770023 0.770023 F\n0.229978 0.770023 0.229977 F\n0.770023 0.229977 0.770023 F\n0.770024 0.770023 0.229977 F\n",
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{
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"structure_string": "Sm2 I6\n1.0\n10.491673 -0.000000 -0.000000\n-5.245835 9.086055 0.000000\n0.000000 -0.000000 4.071569\nSm I\n2 6\ndirect\n0.333334 0.666668 0.750000 Sm\n0.666667 0.333333 0.249999 Sm\n0.204525 0.409052 0.249999 I\n0.590948 0.795475 0.249999 I\n0.204525 0.795475 0.249999 I\n0.795474 0.590949 0.750000 I\n0.409052 0.204526 0.750000 I\n0.795474 0.204526 0.750000 I\n",
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{
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"structure_string": "Na6 Zn2\n1.0\n6.867465 -0.000000 0.000000\n-3.433732 5.947400 0.000000\n-0.000000 -0.000000 5.424188\nNa Zn\n6 2\ndirect\n0.174176 0.348351 0.250000 Na\n0.651650 0.825825 0.250000 Na\n0.174176 0.825825 0.250000 Na\n0.825825 0.651649 0.750000 Na\n0.348351 0.174175 0.750000 Na\n0.825825 0.174175 0.750000 Na\n0.333334 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n",
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}