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{
"id": "jvasp-15601",
"created_at": "2022-09-04T14:36:10.690619Z",
"updated_at": "2022-09-04T14:36:10.690644Z",
"structure_string": "Ho1 Cr2 Si2\n1.0\n3.631200 -0.000000 -1.249865\n-0.430206 3.605625 -1.249865\n0.034815 0.039216 6.000892\nHo Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.249999 0.750002 0.499999 Cr\n0.749999 0.250001 0.499999 Cr\n0.615015 0.615016 0.230030 Si\n0.384983 0.384986 0.769969 Si\n",
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{
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"structure_string": "Ba1 Ag2 Sn2\n1.0\n4.543867 0.000000 -1.772997\n-0.691816 4.490893 -1.772997\n0.001751 0.002042 6.713536\nBa Ag Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Ag\n0.249999 0.749999 0.500000 Ag\n0.626230 0.626230 0.252459 Sn\n0.373769 0.373769 0.747540 Sn\n",
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{
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"structure_string": "Tb1 Co2 B2\n1.0\n3.350537 0.000000 -1.185201\n-0.419247 3.324204 -1.185201\n0.005474 0.006208 5.344020\nTb Co B\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.249999 0.749999 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.652042 0.652042 0.304086 B\n0.347957 0.347957 0.695914 B\n",
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"elements": [
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"formula_full": "Tb1 Co2 B2",
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"spacegroup": 139
},
{
"id": "jvasp-99185",
"created_at": "2022-09-04T14:36:34.097808Z",
"updated_at": "2022-09-04T14:36:34.097820Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.009845 0.000000 -0.961050\n0.000000 8.102666 0.000000\n-0.034668 0.000000 6.944317\nBa H O\n8 16 16\ndirect\n0.899086 0.125246 0.256650 Ba\n0.399085 0.374755 0.756650 Ba\n0.100915 0.874755 0.743350 Ba\n0.600915 0.625246 0.243350 Ba\n0.334116 0.031074 0.247074 Ba\n0.834116 0.468926 0.747074 Ba\n0.665884 0.968927 0.752926 Ba\n0.165884 0.531074 0.252926 Ba\n0.096608 0.241618 0.559085 H\n0.596609 0.258382 0.059085 H\n0.903392 0.758383 0.440915 H\n0.403392 0.741618 0.940916 H\n0.129247 0.268891 0.948843 H\n0.370753 0.768891 0.551158 H\n0.870753 0.731110 0.051158 H\n0.629247 0.231109 0.448842 H\n0.969091 0.159328 0.779630 H\n0.530909 0.659329 0.720371 H\n0.030909 0.840672 0.220371 H\n0.792841 0.402494 0.105868 H\n0.292840 0.097507 0.605868 H\n0.207160 0.597507 0.894133 H\n0.707160 0.902494 0.394133 H\n0.469091 0.340672 0.279629 H\n0.824166 0.748559 0.527020 O\n0.324166 0.751442 0.027019 O\n0.601877 0.342632 0.487600 O\n0.101876 0.157368 0.987601 O\n0.398124 0.657368 0.512400 O\n0.898124 0.842632 0.012400 O\n0.409191 0.350158 0.150348 O\n0.870397 0.478165 0.167436 O\n0.590809 0.649843 0.849652 O\n0.090809 0.850158 0.349652 O\n0.370397 0.021836 0.667436 O\n0.129603 0.521836 0.832565 O\n0.629603 0.978165 0.332564 O\n0.675834 0.248559 0.972981 O\n0.909191 0.149843 0.650349 O\n0.175834 0.251442 0.472981 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.49219539730163,
"density_atomic": 0.07894352679780937,
"volume": 506.691322550717,
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"formula_full": "Ba8 H16 O16",
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"spacegroup": 14
},
{
"id": "jvasp-92583",
"created_at": "2022-09-04T14:36:20.916880Z",
"updated_at": "2022-09-04T14:36:20.916903Z",
"structure_string": "Fe1 N2 Cl2\n1.0\n0.000000 0.000000 -3.417613\n-3.511879 -3.306861 0.000000\n-3.511879 3.306861 0.000000\nFe N Cl\n1 2 2\ndirect\n0.000000 0.500000 0.500000 Fe\n0.000000 0.743363 0.743363 N\n0.000000 0.256637 0.256637 N\n0.500000 0.739156 0.260844 Cl\n0.500000 0.260844 0.739156 Cl\n",
"nsites": 5,
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"density_atomic": 0.06298855440286655,
"volume": 79.37950072676148,
"volume_molar": 9.560690536701598,
"formula_full": "Fe1 N2 Cl2",
"formula_reduced": "Fe(NCl)2",
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"spacegroup": 65
},
{
"id": "jvasp-92704",
"created_at": "2022-09-04T14:36:20.975053Z",
"updated_at": "2022-09-04T14:36:20.975080Z",
"structure_string": "Cd1 N2 Cl2\n1.0\n0.000000 0.000000 -3.739739\n-3.641436 -4.102314 0.000000\n-3.641436 4.102314 0.000000\nCd N Cl\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.302529 0.697472 N\n0.000000 0.697472 0.302529 N\n0.500000 0.755731 0.755731 Cl\n0.500000 0.244270 0.244270 Cl\n",
"nsites": 5,
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"elements": [
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"density": 3.1407849619710575,
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"volume": 111.73079004427504,
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"formula_full": "Cd1 N2 Cl2",
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"spacegroup": 65
},
{
"id": "jvasp-15201",
"created_at": "2022-09-04T14:36:21.018362Z",
"updated_at": "2022-09-04T14:36:21.018390Z",
"structure_string": "Yb1 Si2 Ru2\n1.0\n3.920054 0.000000 -1.574104\n-0.632084 3.868759 -1.574104\n-0.035795 -0.042118 5.579045\nYb Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.633712 0.633713 0.267426 Si\n0.366286 0.366287 0.732574 Si\n0.749999 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
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"Ru"
],
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"density": 8.517899842639801,
"density_atomic": 0.05945968810746415,
"volume": 84.0905857252947,
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"formula_full": "Yb1 Si2 Ru2",
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"spacegroup": 139
},
{
"id": "jvasp-98373",
"created_at": "2022-09-04T14:36:10.394986Z",
"updated_at": "2022-09-04T14:36:10.395015Z",
"structure_string": "Tl2 Zn4 Sb4\n1.0\n6.830440 0.085750 -1.899458\n-3.925207 5.590617 -1.899458\n-0.043888 -0.085750 7.089493\nTl Zn Sb\n2 4 4\ndirect\n0.769850 0.769850 -0.000000 Tl\n0.269840 0.269840 -0.000000 Tl\n0.770621 0.986880 0.499996 Zn\n0.986880 0.486883 0.216258 Zn\n0.486883 0.270625 0.500002 Zn\n0.270624 0.770622 0.783741 Zn\n0.833855 0.641597 0.500001 Sb\n0.333854 0.833856 0.192258 Sb\n0.641597 0.141595 0.807741 Sb\n0.141595 0.333854 0.499998 Sb\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.094855890748503,
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"formula_full": "Tl2 Zn4 Sb4",
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{
"id": "jvasp-92584",
"created_at": "2022-09-04T14:36:21.218510Z",
"updated_at": "2022-09-04T14:36:21.218546Z",
"structure_string": "Cu1 Br2 N2\n1.0\n0.234046 0.000000 3.873134\n-3.471218 3.733911 0.130056\n-3.471218 -3.733911 0.130056\nCu Br N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.633612 0.265597 0.265597 Br\n0.366389 0.734403 0.734403 Br\n0.000001 0.251963 0.748038 N\n0.000001 0.748038 0.251963 N\n",
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"formula_full": "Cu1 Br2 N2",
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"spacegroup": 12
},
{
"id": "jvasp-92719",
"created_at": "2022-09-04T14:36:21.045778Z",
"updated_at": "2022-09-04T14:36:21.045805Z",
"structure_string": "Ti2 H2 Pd1\n1.0\n-0.000000 -2.827940 0.000000\n-2.827968 -0.000000 0.000000\n1.413984 1.413971 -6.344326\nTi H Pd\n2 2 1\ndirect\n0.342071 0.342072 0.684141 Ti\n0.657929 0.657930 0.315859 Ti\n0.809916 0.809917 0.619833 H\n0.190085 0.190085 0.380168 H\n0.000000 0.000000 0.000000 Pd\n",
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},
{
"id": "jvasp-93301",
"created_at": "2022-09-04T14:36:21.060020Z",
"updated_at": "2022-09-04T14:36:21.060047Z",
"structure_string": "Zn1 Fe2 N2\n1.0\n3.528988 0.000000 0.000000\n0.000000 3.528988 0.000000\n0.000000 0.000000 4.864512\nZn Fe N\n1 2 2\ndirect\n0.000000 0.000000 0.250000 Zn\n0.500000 0.500000 0.985896 Fe\n0.500000 0.500000 0.514103 Fe\n0.500000 0.000000 0.510808 N\n0.000000 0.500000 0.989191 N\n",
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{
"id": "jvasp-15566",
"created_at": "2022-09-04T14:36:34.194821Z",
"updated_at": "2022-09-04T14:36:34.194839Z",
"structure_string": "Er1 Si2 Rh2\n1.0\n3.797803 0.000000 -1.428871\n-0.537593 3.759562 -1.428871\n-0.009721 -0.011210 5.735700\nEr Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.620938 0.620937 0.241875 Si\n0.379062 0.379062 0.758126 Si\n0.250001 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n",
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}
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}