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{
"id": "jvasp-105614",
"created_at": "2022-09-04T14:35:45.675421Z",
"updated_at": "2022-09-04T14:35:45.675437Z",
"structure_string": "K3 Y1 Cl6\n1.0\n6.750588 -0.000000 3.897453\n2.250196 6.364515 3.897453\n-0.000000 -0.000000 7.794907\nK Y Cl\n3 1 6\ndirect\n0.750000 0.750001 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 K\n0.000000 0.000000 0.000000 Y\n0.763038 0.236962 0.236961 Cl\n0.236962 0.236962 0.763038 Cl\n0.236962 0.763039 0.763037 Cl\n0.236962 0.763039 0.236961 Cl\n0.763038 0.236962 0.763038 Cl\n0.763039 0.763039 0.236961 Cl\n",
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{
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"structure_string": "Li1 Ca1 As1\n1.0\n4.878977 0.000000 0.000000\n-2.439488 4.225318 -0.000000\n0.000000 -0.000000 4.873106\nLi Ca As\n1 1 1\ndirect\n0.666666 0.333333 0.000000 Li\n0.333333 0.666666 0.000000 Ca\n0.000000 0.000000 0.000000 As\n",
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"structure_string": "Te6 Mo1 W3 Se2\n1.0\n3.504612 0.000000 0.000000\n-1.752306 3.035075 0.000004\n0.000000 0.000048 37.775121\nTe Mo W Se\n6 1 3 2\ndirect\n0.333315 0.666632 0.331621 Te\n0.666658 0.333316 0.043588 Te\n0.666642 0.333285 0.424870 Te\n0.666691 0.333382 0.140728 Te\n0.666656 0.333312 0.522471 Te\n0.333349 0.666701 0.234005 Te\n0.333341 0.666682 0.092114 Mo\n0.333314 0.666631 0.473674 W\n0.666667 0.333334 0.282814 W\n0.666678 0.333357 0.654309 W\n0.333336 0.666673 0.697211 Se\n0.333351 0.666705 0.611341 Se\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"Se"
],
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"density": 6.49238877698514,
"density_atomic": 0.029865240115464403,
"volume": 401.80490609169175,
"volume_molar": 20.164380854522907,
"formula_full": "Te6 Mo1 W3 Se2",
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{
"id": "jvasp-114039",
"created_at": "2022-09-04T14:38:44.048822Z",
"updated_at": "2022-09-04T14:38:44.048848Z",
"structure_string": "Ba1 Ge1 O1\n1.0\n3.693234 0.000000 0.000000\n0.000000 3.693234 -0.000000\n0.000000 0.000000 7.364381\nBa Ge O\n1 1 1\ndirect\n0.000000 0.000000 0.311436 Ba\n0.000000 0.000000 0.754807 Ge\n0.000000 0.000000 -0.011044 O\n",
"nsites": 3,
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"elements": [
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"density": 3.735451183325666,
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"volume": 100.44999024854049,
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"formula_full": "Ba1 Ge1 O1",
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"spacegroup": 99
},
{
"id": "jvasp-20248",
"created_at": "2022-09-04T14:37:44.784550Z",
"updated_at": "2022-09-04T14:37:44.784580Z",
"structure_string": "Ba4 Mg8\n1.0\n3.321968 -5.753818 0.000000\n3.321968 5.753818 0.000000\n-0.000000 -0.000000 10.508507\nBa Mg\n4 8\ndirect\n0.333333 0.666667 0.556619 Ba\n0.666667 0.333333 0.056619 Ba\n0.666667 0.333333 0.443381 Ba\n0.333333 0.666667 0.943381 Ba\n0.161847 0.838153 0.250000 Mg\n0.838154 0.676307 0.750000 Mg\n0.323694 0.161847 0.750000 Mg\n0.676307 0.838154 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.838153 0.161847 0.750000 Mg\n0.161847 0.323694 0.250000 Mg\n",
"nsites": 12,
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"elements": [
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"density": 3.0743430720323404,
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"volume": 401.7191903339488,
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"formula_full": "Ba4 Mg8",
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"spacegroup": 194
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{
"id": "jvasp-23622",
"created_at": "2022-09-04T14:37:41.625738Z",
"updated_at": "2022-09-04T14:37:41.625760Z",
"structure_string": "K5 Pb24\n1.0\n10.186119 -0.000000 -3.601337\n-5.093059 8.821437 -3.601337\n-0.000000 0.000000 10.804010\nK Pb\n5 24\ndirect\n0.000000 0.000000 0.361451 K\n0.000000 0.361451 -0.000000 K\n0.361451 0.000000 -0.000000 K\n0.638549 0.638549 0.638548 K\n0.000000 0.000000 0.000000 K\n0.801336 0.610560 -0.000000 Pb\n0.000000 0.801336 0.610560 Pb\n0.809224 0.198664 0.198664 Pb\n0.680770 0.278165 0.680770 Pb\n0.721835 0.402605 0.402605 Pb\n0.402605 0.402605 0.721835 Pb\n0.597395 0.319230 -0.000000 Pb\n0.000000 0.319230 0.597395 Pb\n0.680771 0.680771 0.278165 Pb\n0.319230 0.597395 -0.000000 Pb\n0.597395 0.000000 0.319229 Pb\n0.000000 0.597395 0.319230 Pb\n0.610560 0.801336 -0.000000 Pb\n0.278165 0.680771 0.680770 Pb\n0.402605 0.721835 0.402605 Pb\n0.198664 0.198664 0.809224 Pb\n0.389440 0.190776 0.389440 Pb\n0.190776 0.389440 0.389440 Pb\n0.000000 0.610560 0.801336 Pb\n0.610560 0.000000 0.801336 Pb\n0.801336 0.000000 0.610560 Pb\n0.198664 0.809224 0.198664 Pb\n0.319230 0.000000 0.597395 Pb\n0.389440 0.389440 0.190776 Pb\n",
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"elements": [
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"Pb"
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"chemical_system": "K-Pb",
"density": 8.840219288307216,
"density_atomic": 0.029872043841444876,
"volume": 970.8073593466346,
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"formula_full": "K5 Pb24",
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"formula_anonymous": "A5B24",
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"spacegroup": 217
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{
"id": "jvasp-123716",
"created_at": "2022-09-04T14:38:53.056918Z",
"updated_at": "2022-09-04T14:38:53.056942Z",
"structure_string": "Th1 Se2\n1.0\n2.167546 -3.754440 -0.006592\n2.167669 3.754511 0.000000\n0.008927 -0.005154 6.169523\nTh Se\n1 2\ndirect\n0.000000 0.333319 0.166667 Th\n0.666674 0.666679 0.414097 Se\n0.333327 0.000005 0.919236 Se\n",
"nsites": 3,
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"elements": [
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"density": 6.448433443889253,
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"volume": 100.41827966436986,
"volume_molar": 20.157767167196027,
"formula_full": "Th1 Se2",
"formula_reduced": "ThSe2",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 164
},
{
"id": "jvasp-2035",
"created_at": "2022-09-04T14:36:35.340348Z",
"updated_at": "2022-09-04T14:36:35.340364Z",
"structure_string": "Mn1 I2\n1.0\n2.063567 -3.574203 0.000000\n2.063567 3.574203 0.000000\n0.000000 0.000000 6.806683\nMn I\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333334 0.666668 0.756204 I\n0.666668 0.333334 0.243796 I\n",
"nsites": 3,
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"elements": [
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"density": 5.106090556780278,
"density_atomic": 0.029878441802627494,
"volume": 100.40684249257542,
"volume_molar": 20.155471291914616,
"formula_full": "Mn1 I2",
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"spacegroup": 164
},
{
"id": "jvasp-115710",
"created_at": "2022-09-04T14:38:46.734729Z",
"updated_at": "2022-09-04T14:38:46.734766Z",
"structure_string": "Pb1 Br3\n1.0\n4.063870 -0.239169 0.500615\n3.720552 -5.965462 0.598957\n-1.506455 -2.857490 -5.845774\nPb Br\n1 3\ndirect\n0.636391 0.969155 0.392708 Pb\n0.780521 0.152413 0.025518 Br\n0.513157 0.785835 0.759873 Br\n0.214678 0.469147 0.392598 Br\n",
"nsites": 4,
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"elements": [
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"volume": 133.86652135528828,
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"formula_full": "Pb1 Br3",
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"formula_anonymous": "AB3",
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"spacegroup": 44
},
{
"id": "jvasp-117576",
"created_at": "2022-09-04T14:38:46.184214Z",
"updated_at": "2022-09-04T14:38:46.184245Z",
"structure_string": "Ba1 Te1 Cl2\n1.0\n4.245293 -0.000000 -0.000000\n0.000000 4.245293 -0.000000\n-0.000000 -0.000000 7.427348\nBa Te Cl\n1 1 2\ndirect\n0.500000 0.500000 0.607698 Ba\n0.000000 0.000000 0.951130 Te\n0.000000 0.000000 0.442132 Cl\n0.500000 0.500000 0.009041 Cl\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Ba1 Te1 Cl2",
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{
"id": "jvasp-102178",
"created_at": "2022-09-04T14:36:38.356050Z",
"updated_at": "2022-09-04T14:36:38.356075Z",
"structure_string": "Te4 As2 I2 O1\n1.0\n6.372047 -0.041632 1.623164\n2.896022 5.926282 2.186182\n0.391081 -0.160198 8.011147\nTe As I O\n4 2 2 1\ndirect\n0.888875 0.217332 0.225454 Te\n0.068703 0.762582 0.726403 Te\n0.318598 0.085041 0.835272 Te\n0.713206 0.446478 0.758732 Te\n0.321781 0.409194 0.953651 As\n0.694167 0.717211 0.944823 As\n0.728343 0.877123 0.289202 I\n0.407025 0.508435 0.359548 I\n0.020203 0.137502 0.424212 O\n",
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],
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"density": 5.127987069249932,
"density_atomic": 0.0298836276981375,
"volume": 301.1682547685108,
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"formula_full": "Te4 As2 I2 O1",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-12469",
"created_at": "2022-09-04T14:36:42.070286Z",
"updated_at": "2022-09-04T14:36:42.070315Z",
"structure_string": "K4 Te2 Br12\n1.0\n0.000000 7.390115 -0.028162\n7.725623 0.000000 0.000000\n0.000000 -7.306031 -10.522018\nK Te Br\n4 2 12\ndirect\n0.274765 0.074824 0.752038 K\n0.725235 0.574824 0.747962 K\n0.725235 0.925176 0.247962 K\n0.274765 0.425176 0.252037 K\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.767541 0.202520 0.463773 Br\n0.232458 0.702520 0.036227 Br\n0.232458 0.797479 0.536227 Br\n0.767542 0.297479 0.963773 Br\n0.654849 0.698689 0.456874 Br\n0.654849 0.801310 0.956874 Br\n0.827675 0.993559 0.746131 Br\n0.345150 0.301310 0.543126 Br\n0.172325 0.493559 0.753869 Br\n0.827675 0.506441 0.246131 Br\n0.345150 0.198689 0.043126 Br\n0.172325 0.006441 0.253868 Br\n",
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],
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}
]
}