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{
"id": "jvasp-68940",
"created_at": "2022-09-04T14:36:15.198887Z",
"updated_at": "2022-09-04T14:36:15.198917Z",
"structure_string": "Ba2 Na1 Cu1\n1.0\n-0.000000 4.205342 4.205342\n4.205342 -0.000000 4.205342\n4.205342 4.205342 -0.000000\nBa Na Cu\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cu\n",
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{
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"structure_string": "Li4 In4 I16\n1.0\n7.378171 0.000000 0.000000\n0.000000 8.285769 -0.380507\n0.000000 0.008632 14.979684\nLi In I\n4 4 16\ndirect\n0.015219 0.140315 0.375501 Li\n0.515219 0.859685 0.124498 Li\n0.984781 0.859685 0.624498 Li\n0.484781 0.140315 0.875501 Li\n0.173499 0.307556 0.600499 In\n0.673499 0.692443 0.899500 In\n0.826501 0.692443 0.399501 In\n0.326501 0.307557 0.100499 In\n0.681400 0.410186 0.796915 I\n0.181400 0.589814 0.703084 I\n0.168489 0.054098 0.189680 I\n0.668489 0.945902 0.310319 I\n0.831511 0.945902 0.810319 I\n0.331511 0.054098 0.689680 I\n0.330174 0.821215 0.939282 I\n0.167474 0.320127 0.934403 I\n0.669826 0.178785 0.060718 I\n0.169826 0.821215 0.439282 I\n0.818599 0.410186 0.296915 I\n0.667474 0.679873 0.565596 I\n0.832526 0.679873 0.065596 I\n0.332526 0.320127 0.434403 I\n0.830174 0.178785 0.560718 I\n0.318599 0.589814 0.203085 I\n",
"nsites": 24,
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"In",
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"volume": 915.7895474006137,
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"formula_full": "Li4 In4 I16",
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{
"id": "jvasp-100474",
"created_at": "2022-09-04T14:36:34.314348Z",
"updated_at": "2022-09-04T14:36:34.314377Z",
"structure_string": "Rb2 Y1 Cu1 I6\n1.0\n7.168910 0.000000 4.138972\n2.389636 6.758913 4.138972\n0.000000 -0.000000 8.277944\nRb Y Cu I\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Y\n0.000000 0.000000 0.000000 Cu\n0.756145 0.243855 0.243855 I\n0.243856 0.243855 0.756144 I\n0.243856 0.756144 0.756144 I\n0.243856 0.756144 0.243855 I\n0.756145 0.243855 0.756144 I\n0.756145 0.756144 0.243855 I\n",
"nsites": 10,
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"elements": [
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"I"
],
"chemical_system": "Cu-I-Rb-Y",
"density": 4.491092689031385,
"density_atomic": 0.024931449647044582,
"volume": 401.09982137301904,
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"formula_full": "Rb2 Y1 Cu1 I6",
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{
"id": "jvasp-85041",
"created_at": "2022-09-04T14:36:32.041593Z",
"updated_at": "2022-09-04T14:36:32.041623Z",
"structure_string": "Br2 Cl2\n1.0\n3.236081 2.262147 0.000000\n-3.236081 2.262147 0.000000\n0.000000 0.000000 7.816697\nBr Cl\n2 2\ndirect\n0.000541 0.000541 0.374871 Br\n0.999460 0.999460 0.874872 Br\n0.681421 0.681421 0.625129 Cl\n0.318580 0.318580 0.125129 Cl\n",
"nsites": 4,
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"formula_full": "Br2 Cl2",
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{
"id": "jvasp-91451",
"created_at": "2022-09-04T14:36:15.366248Z",
"updated_at": "2022-09-04T14:36:15.366271Z",
"structure_string": "Mn2 Cd2 F10\n1.0\n5.157321 0.000178 -1.962779\n-2.165105 5.027115 -0.694730\n-0.023230 0.006829 7.757547\nMn Cd F\n2 2 10\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.705761 0.455741 0.249932 Cd\n0.294240 0.544261 0.750069 Cd\n0.333899 0.083418 0.249670 F\n0.666102 0.916583 0.750331 F\n0.569501 0.735723 0.377390 F\n0.859072 0.191822 0.123437 F\n0.752265 0.677218 0.025436 F\n0.152206 0.726596 0.474392 F\n0.247736 0.322783 0.974565 F\n0.847796 0.273405 0.525609 F\n0.140930 0.808180 0.876564 F\n0.430500 0.264278 0.622611 F\n",
"nsites": 14,
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"elements": [
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{
"id": "jvasp-67930",
"created_at": "2022-09-04T14:36:15.442298Z",
"updated_at": "2022-09-04T14:36:15.442330Z",
"structure_string": "Ca1 Be1 Zn2\n1.0\n-2.288640 2.288640 3.236788\n2.288640 -2.288640 3.236788\n2.288640 2.288640 -3.236788\nCa Be Zn\n1 1 2\ndirect\n0.750000 0.250000 0.500000 Ca\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750000 0.500000 Zn\n",
"nsites": 4,
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{
"id": "jvasp-66565",
"created_at": "2022-09-04T14:36:22.172984Z",
"updated_at": "2022-09-04T14:36:22.173007Z",
"structure_string": "Ba1 Na1 Cl1\n1.0\n0.000000 4.005112 4.005112\n4.005112 -0.000000 4.005112\n4.005112 4.005112 0.000000\nBa Na Cl\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cl\n",
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"density_atomic": 0.02334786981727907,
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},
{
"id": "jvasp-100076",
"created_at": "2022-09-04T14:36:35.280886Z",
"updated_at": "2022-09-04T14:36:35.280906Z",
"structure_string": "K3 Ga1 Cl6\n1.0\n6.433627 0.000000 3.714456\n2.144542 6.065682 3.714456\n-0.000000 -0.000000 7.428913\nK Ga Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ga\n0.774071 0.225929 0.225930 Cl\n0.225929 0.225929 0.774071 Cl\n0.225929 0.774071 0.774071 Cl\n0.225929 0.774071 0.225930 Cl\n0.774071 0.225929 0.774071 Cl\n0.774071 0.774071 0.225930 Cl\n",
"nsites": 10,
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],
"chemical_system": "Cl-Ga-K",
"density": 2.2896097311370616,
"density_atomic": 0.03449365466333671,
"volume": 289.90839322772587,
"volume_molar": 17.458691515227958,
"formula_full": "K3 Ga1 Cl6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "jvasp-99731",
"created_at": "2022-09-04T14:36:33.037678Z",
"updated_at": "2022-09-04T14:36:33.037692Z",
"structure_string": "Rb3 As1 F6\n1.0\n5.725095 -0.000000 3.305386\n1.908365 5.397672 3.305386\n0.000000 0.000000 6.610771\nRb As F\n3 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Rb\n0.000000 0.000000 0.000000 As\n0.779035 0.220964 0.220965 F\n0.220964 0.220964 0.779036 F\n0.220965 0.779035 0.779036 F\n0.220965 0.779035 0.220965 F\n0.779035 0.220964 0.779036 F\n0.779036 0.779035 0.220965 F\n",
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"density_atomic": 0.048950676581429126,
"volume": 204.28726829475107,
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{
"id": "jvasp-99412",
"created_at": "2022-09-04T14:36:36.151892Z",
"updated_at": "2022-09-04T14:36:36.151916Z",
"structure_string": "K2 Rb1 Tl1 Br6\n1.0\n7.215757 -0.000000 4.166019\n2.405252 6.803081 4.166019\n-0.000000 -0.000000 8.332039\nK Rb Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.766522 0.233478 0.233478 Br\n0.233478 0.233478 0.766522 Br\n0.233478 0.766522 0.766522 Br\n0.233478 0.766522 0.233478 Br\n0.766522 0.233478 0.766522 Br\n0.766522 0.766522 0.233478 Br\n",
"nsites": 10,
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"formula_full": "K2 Rb1 Tl1 Br6",
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{
"id": "jvasp-99727",
"created_at": "2022-09-04T14:36:31.999897Z",
"updated_at": "2022-09-04T14:36:31.999916Z",
"structure_string": "Rb2 Y1 Hg1 Br6\n1.0\n7.042647 -0.000000 4.066074\n2.347549 6.639871 4.066074\n-0.000000 -0.000000 8.132148\nRb Y Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.759421 0.240579 0.240579 Br\n0.240579 0.240579 0.759421 Br\n0.240580 0.759421 0.759420 Br\n0.240580 0.759421 0.240579 Br\n0.759421 0.240579 0.759420 Br\n0.759421 0.759421 0.240578 Br\n",
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{
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"structure_string": "Na4 Hg2 Pb2\n1.0\n0.000000 -0.000000 6.102470\n4.818849 3.906414 0.000000\n-4.818849 3.906414 0.000000\nNa Hg Pb\n4 2 2\ndirect\n0.250000 0.137045 0.511216 Na\n0.750000 0.488783 0.862954 Na\n0.750000 0.862954 0.488783 Na\n0.250000 0.511216 0.137045 Na\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.000000 Hg\n0.250000 0.665043 0.665043 Pb\n0.750000 0.334956 0.334956 Pb\n",
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