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{
"id": "jvasp-20583",
"created_at": "2022-09-04T14:38:14.132335Z",
"updated_at": "2022-09-04T14:38:14.132353Z",
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{
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"structure_string": "U1 As1\n1.0\n3.540352 0.000000 2.044023\n1.180117 3.337876 2.044023\n0.000000 0.000000 4.088046\nU As\n1 1\ndirect\n0.500000 0.500001 0.500000 U\n0.000000 0.000000 0.000000 As\n",
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{
"id": "jvasp-107892",
"created_at": "2022-09-04T14:38:17.584693Z",
"updated_at": "2022-09-04T14:38:17.584706Z",
"structure_string": "Ac1 Zn2 Cd1\n1.0\n4.460569 -0.000000 2.575311\n1.486856 4.205465 2.575311\n-0.000000 -0.000000 5.150621\nAc Zn Cd\n1 2 1\ndirect\n0.500001 0.499999 0.500000 Ac\n0.250000 0.250000 0.250000 Zn\n0.750001 0.749999 0.750000 Zn\n0.000000 0.000000 0.000000 Cd\n",
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{
"id": "jvasp-35129",
"created_at": "2022-09-04T14:37:31.820907Z",
"updated_at": "2022-09-04T14:37:31.820928Z",
"structure_string": "Ca6 Ge2 O1\n1.0\n4.772465 4.772465 0.000000\n4.772465 -0.000000 -4.772465\n-0.000000 4.772465 -4.772465\nCa Ge O\n6 2 1\ndirect\n0.996814 0.503188 0.996814 Ca\n0.503188 0.996814 0.996814 Ca\n0.996814 0.996814 0.503188 Ca\n0.503188 0.996814 0.503188 Ca\n0.996814 0.503188 0.503188 Ca\n0.503188 0.503188 0.996814 Ca\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.750001 0.750001 0.750001 O\n",
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"density": 3.068625717014192,
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"volume": 217.39935532251536,
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
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{
"id": "jvasp-20439",
"created_at": "2022-09-04T14:38:35.095344Z",
"updated_at": "2022-09-04T14:38:35.095368Z",
"structure_string": "Er5 Mg24\n1.0\n9.136328 0.000000 -3.230180\n-4.568164 7.912293 -3.230180\n-0.000000 0.000000 9.690539\nEr Mg\n5 24\ndirect\n0.000000 0.000000 0.000000 Er\n0.372527 -0.000000 0.000000 Er\n0.000000 0.372527 -0.000000 Er\n0.000000 0.000000 0.372527 Er\n0.627473 0.627473 0.627473 Er\n0.809275 -0.000000 0.628913 Mg\n0.190726 0.819639 0.190726 Mg\n0.819639 0.190726 0.190726 Mg\n0.000000 0.809274 0.628913 Mg\n0.809275 0.628913 0.000000 Mg\n0.628914 0.809274 0.000000 Mg\n0.371087 0.371087 0.180361 Mg\n0.677478 0.677477 0.288550 Mg\n0.388928 0.711450 0.388927 Mg\n0.190726 0.190726 0.819639 Mg\n0.611073 -0.000000 0.322523 Mg\n0.322523 -0.000000 0.611073 Mg\n0.677477 0.288550 0.677477 Mg\n0.288550 0.677477 0.677477 Mg\n0.000000 0.322523 0.611073 Mg\n0.322523 0.611073 -0.000000 Mg\n0.611073 0.322523 0.000000 Mg\n0.388927 0.388927 0.711450 Mg\n0.628913 -0.000000 0.809274 Mg\n0.000000 0.628913 0.809274 Mg\n0.180361 0.371087 0.371087 Mg\n0.371087 0.180361 0.371087 Mg\n0.000000 0.611073 0.322523 Mg\n0.711450 0.388927 0.388927 Mg\n",
"nsites": 29,
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],
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"formula_full": "Er5 Mg24",
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"spacegroup": 217
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{
"id": "jvasp-117518",
"created_at": "2022-09-04T14:38:45.862654Z",
"updated_at": "2022-09-04T14:38:45.862673Z",
"structure_string": "B1 Te1\n1.0\n3.844348 -0.000000 -0.000000\n-1.922174 3.329303 0.000000\n-0.000000 0.000000 3.774834\nB Te\n1 1\ndirect\n0.000000 0.000000 0.000000 B\n0.333334 0.666666 0.000000 Te\n",
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"volume": 48.31409783476241,
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{
"id": "jvasp-58994",
"created_at": "2022-09-04T14:36:59.894506Z",
"updated_at": "2022-09-04T14:36:59.894534Z",
"structure_string": "Sb4 Cl12 F8\n1.0\n6.487872 -0.000000 2.713696\n3.243936 9.079718 1.356848\n-0.259720 0.000000 9.733344\nSb Cl F\n4 12 8\ndirect\n0.473458 0.820549 0.272067 Sb\n0.254476 0.272067 0.179451 Sb\n0.705994 0.727933 0.820549 Sb\n0.566073 0.179451 0.727933 Sb\n0.882428 0.144091 0.775669 Cl\n0.341903 0.775669 0.855909 Cl\n0.973481 0.224331 0.144091 Cl\n0.802188 0.855909 0.224332 Cl\n0.852778 0.696362 0.566254 Cl\n0.450860 0.433746 0.696362 Cl\n0.580969 0.566254 0.303638 Cl\n0.715541 0.101880 0.484802 Cl\n0.799656 0.484802 0.898120 Cl\n0.182578 0.515198 0.101880 Cl\n0.302225 0.898120 0.515198 Cl\n0.115393 0.303638 0.433746 Cl\n0.957894 0.752464 0.831527 F\n0.585120 0.795810 0.042279 F\n0.372600 0.042279 0.204191 F\n0.619070 0.957721 0.795809 F\n0.423209 0.204191 0.957721 F\n0.210580 0.831527 0.247536 F\n0.541884 0.247536 0.168474 F\n0.289642 0.168474 0.752464 F\n",
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"elements": [
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],
"chemical_system": "Cl-F-Sb",
"density": 3.0487565935308907,
"density_atomic": 0.0413956050276147,
"volume": 579.7716927676206,
"volume_molar": 14.547778093792022,
"formula_full": "Sb4 Cl12 F8",
"formula_reduced": "SbCl3F2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.1241305434375,
"spacegroup": 82
},
{
"id": "jvasp-117924",
"created_at": "2022-09-04T14:38:51.783347Z",
"updated_at": "2022-09-04T14:38:51.783373Z",
"structure_string": "Sr1 C1 N1\n1.0\n6.015546 2.233407 0.000000\n2.061969 3.645393 0.000000\n0.000000 0.000000 4.183526\nSr C N\n1 1 1\ndirect\n-0.225639 0.083464 0.000000 Sr\n0.363825 0.083668 0.000000 C\n0.176021 0.083596 0.000000 N\n",
"nsites": 3,
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"density": 2.6036608896214357,
"density_atomic": 0.041393799155979405,
"volume": 72.47462328102456,
"volume_molar": 14.5484127642101,
"formula_full": "Sr1 C1 N1",
"formula_reduced": "SrCN",
"formula_anonymous": "ABC",
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"spacegroup": 38
},
{
"id": "jvasp-103659",
"created_at": "2022-09-04T14:36:40.470281Z",
"updated_at": "2022-09-04T14:36:40.470299Z",
"structure_string": "Sr1 Li1 Si1\n1.0\n4.737434 -0.000000 0.000000\n-2.368717 4.102738 0.000000\n-0.000000 -0.000000 3.728800\nSr Li Si\n1 1 1\ndirect\n0.666666 0.333333 0.500000 Sr\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 -0.000000 Si\n",
"nsites": 3,
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"spacegroup": 187
},
{
"id": "jvasp-36959",
"created_at": "2022-09-04T14:37:57.921152Z",
"updated_at": "2022-09-04T14:37:57.921172Z",
"structure_string": "Li2 Sn2 Cl6\n1.0\n-6.064390 0.000000 3.295070\n-3.927378 5.675387 0.000000\n-5.985376 0.054678 -3.787629\nLi Sn Cl\n2 2 6\ndirect\n0.306796 0.306796 0.079613 Li\n0.806796 0.806797 0.579613 Li\n0.008979 0.008980 0.973062 Sn\n0.508979 0.508980 0.473062 Sn\n0.581566 0.976585 0.287275 Cl\n0.154575 0.581566 0.287275 Cl\n0.976584 0.154575 0.287275 Cl\n0.654575 0.476584 0.787276 Cl\n0.476584 0.081566 0.787276 Cl\n0.081566 0.654576 0.787276 Cl\n",
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],
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},
{
"id": "jvasp-37386",
"created_at": "2022-09-04T14:37:56.161076Z",
"updated_at": "2022-09-04T14:37:56.161101Z",
"structure_string": "Tm1 Mg5\n1.0\n1.623426 -2.811855 0.000000\n1.623426 2.811855 -0.000000\n0.000000 -0.000000 15.877038\nTm Mg\n1 5\ndirect\n0.666668 0.333335 0.000000 Tm\n0.000000 0.000000 0.824491 Mg\n0.666668 0.333335 0.661853 Mg\n0.000000 0.000000 0.500000 Mg\n0.666668 0.333335 0.338147 Mg\n0.000000 0.000000 0.175509 Mg\n",
"nsites": 6,
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"elements": [
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{
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"created_at": "2022-09-04T14:37:49.632222Z",
"updated_at": "2022-09-04T14:37:49.632241Z",
"structure_string": "Sm2 Cd6\n1.0\n3.348231 -5.799305 0.000000\n3.348231 5.799305 0.000000\n0.000000 0.000000 4.976790\nSm Cd\n2 6\ndirect\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n0.161112 0.322224 0.250000 Cd\n0.677775 0.838887 0.250000 Cd\n0.161112 0.838888 0.250000 Cd\n0.838887 0.677775 0.750000 Cd\n0.322224 0.161112 0.750000 Cd\n0.838888 0.161112 0.750000 Cd\n",
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}