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{
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{
"id": "jvasp-18715",
"created_at": "2022-09-04T14:36:56.062496Z",
"updated_at": "2022-09-04T14:36:56.062519Z",
"structure_string": "Hf2 Ni4\n1.0\n4.230848 -0.000000 2.442682\n1.410283 3.988882 2.442682\n-0.000000 -0.000000 4.885362\nHf Ni\n2 4\ndirect\n0.125000 0.125000 0.125000 Hf\n0.875000 0.875000 0.874999 Hf\n0.500000 0.000000 0.499999 Ni\n-0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 -0.000000 Ni\n",
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{
"id": "jvasp-7775",
"created_at": "2022-09-04T14:37:04.389354Z",
"updated_at": "2022-09-04T14:37:04.389374Z",
"structure_string": "Ca3 N2\n1.0\n1.941068 -3.362028 0.000000\n1.941068 3.362028 -0.000000\n0.000000 -0.000000 6.579099\nCa N\n3 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333333 0.660508 Ca\n0.333333 0.666668 0.339492 Ca\n0.666668 0.333333 0.235761 N\n0.333333 0.666668 0.764240 N\n",
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{
"id": "jvasp-107702",
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"structure_string": "Tm2 Sb6\n1.0\n6.572190 0.000000 0.000000\n-3.286095 5.691684 0.000000\n0.000000 0.000000 5.790320\nTm Sb\n2 6\ndirect\n0.333334 0.666666 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.175453 0.350905 0.250000 Sb\n0.649095 0.824547 0.250000 Sb\n0.175453 0.824547 0.250000 Sb\n0.824547 0.649094 0.750000 Sb\n0.350906 0.175453 0.750000 Sb\n0.824547 0.175453 0.750000 Sb\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"density_atomic": 0.03693486627566715,
"volume": 216.59750817266215,
"volume_molar": 16.30475853101277,
"formula_full": "Tm2 Sb6",
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"spacegroup": 194
},
{
"id": "jvasp-107199",
"created_at": "2022-09-04T14:36:56.058279Z",
"updated_at": "2022-09-04T14:36:56.058288Z",
"structure_string": "Mg1 Sc3\n1.0\n4.944505 -0.002504 -3.614214\n-0.445062 3.095866 -5.265759\n0.009897 0.002504 6.124588\nMg Sc\n1 3\ndirect\n0.169065 0.500000 0.669065 Mg\n0.757967 0.753993 0.003978 Sc\n0.249986 0.246010 0.003976 Sc\n0.656367 -0.000000 0.656367 Sc\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Mg-Sc",
"density": 2.8140643822637834,
"density_atomic": 0.04258692097508802,
"volume": 93.92555057783754,
"volume_molar": 14.140822163505927,
"formula_full": "Mg1 Sc3",
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"spacegroup": 44
},
{
"id": "jvasp-8656",
"created_at": "2022-09-04T14:37:04.836518Z",
"updated_at": "2022-09-04T14:37:04.836545Z",
"structure_string": "Tl4 O2\n1.0\n3.542135 -0.006251 12.462902\n1.731437 3.090127 12.462902\n-0.010690 -0.006251 12.956486\nTl O\n4 2\ndirect\n0.289560 0.289560 0.289559 Tl\n0.710441 0.710442 0.710438 Tl\n0.877344 0.877344 0.877340 Tl\n0.122657 0.122657 0.122657 Tl\n0.583352 0.583352 0.583349 O\n0.416649 0.416649 0.416648 O\n",
"nsites": 6,
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"elements": [
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"O"
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"density": 9.898756225114393,
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"volume": 142.51094200580016,
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"formula_full": "Tl4 O2",
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"spacegroup": 166
},
{
"id": "jvasp-7734",
"created_at": "2022-09-04T14:37:04.372959Z",
"updated_at": "2022-09-04T14:37:04.372979Z",
"structure_string": "U1 Au2\n1.0\n2.428637 -4.206522 0.000000\n2.428637 4.206522 0.000000\n-0.000000 -0.000000 3.018974\nU Au\n1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.333334 0.666668 0.499999 Au\n0.666668 0.333334 0.499999 Au\n",
"nsites": 3,
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"elements": [
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"Au"
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"density": 17.01237530808846,
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"volume": 61.68437095398506,
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"formula_full": "U1 Au2",
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"spacegroup": 191
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{
"id": "jvasp-8074",
"created_at": "2022-09-04T14:37:04.837656Z",
"updated_at": "2022-09-04T14:37:04.837691Z",
"structure_string": "Co4 B2\n1.0\n3.953851 0.023811 -1.083347\n-2.295870 3.219080 -1.083347\n-0.012174 -0.023811 4.099564\nCo B\n4 2\ndirect\n0.916939 0.583060 -0.000001 Co\n0.083062 0.083061 0.666120 Co\n0.583061 0.916939 -0.000001 Co\n0.416939 0.416939 0.333879 Co\n0.500000 -0.000000 0.499999 B\n0.000001 0.500000 0.499999 B\n",
"nsites": 6,
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"elements": [
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"B"
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"density": 8.186888735339757,
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"volume": 52.199031888823306,
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"formula_full": "Co4 B2",
"formula_reduced": "Co2B",
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"spacegroup": 140
},
{
"id": "jvasp-18987",
"created_at": "2022-09-04T14:37:02.020010Z",
"updated_at": "2022-09-04T14:37:02.020036Z",
"structure_string": "Sb8 O12\n1.0\n6.843485 -0.000000 3.951088\n2.281162 6.452099 3.951088\n-0.000000 -0.000000 7.902175\nSb O\n8 12\ndirect\n0.274880 0.741707 0.741708 Sb\n0.258293 0.725119 0.258294 Sb\n0.258293 0.258293 0.725120 Sb\n0.741706 0.274881 0.741708 Sb\n0.741706 0.741707 0.274882 Sb\n0.741706 0.741707 0.741708 Sb\n0.725119 0.258293 0.258294 Sb\n0.258293 0.258293 0.258294 Sb\n0.185427 0.564573 0.564574 O\n0.564573 0.564573 0.185428 O\n0.814572 0.435427 0.435428 O\n0.185427 0.564573 0.185427 O\n0.564573 0.185427 0.564574 O\n0.814572 0.435427 0.814574 O\n0.814572 0.814573 0.435428 O\n0.435427 0.435427 0.814574 O\n0.435426 0.814573 0.435428 O\n0.564573 0.185427 0.185427 O\n0.435426 0.814573 0.814574 O\n0.185427 0.185427 0.564574 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 5.549447882283897,
"density_atomic": 0.05731984538005968,
"volume": 348.9192943105454,
"volume_molar": 10.506205521089859,
"formula_full": "Sb8 O12",
"formula_reduced": "Sb2O3",
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"energy_above_hull": 1.93835654,
"spacegroup": 227
},
{
"id": "jvasp-11989",
"created_at": "2022-09-04T14:36:56.055000Z",
"updated_at": "2022-09-04T14:36:56.055023Z",
"structure_string": "Mg3 Ni3\n1.0\n-4.309510 2.441414 -0.016600\n-0.040429 -4.952852 0.016600\n-1.403742 2.431352 4.080805\nMg Ni\n3 3\ndirect\n0.500054 0.833389 0.000002 Mg\n0.880290 0.453126 0.380231 Mg\n0.119791 0.213623 0.619771 Mg\n0.499921 0.333308 -0.000026 Ni\n0.499969 0.833303 0.500001 Ni\n0.999972 0.833254 0.000027 Ni\n",
"nsites": 6,
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"elements": [
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"Ni"
],
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"density": 4.712453093819972,
"density_atomic": 0.0683845854033055,
"volume": 87.73907108764863,
"volume_molar": 8.806283937357772,
"formula_full": "Mg3 Ni3",
"formula_reduced": "MgNi",
"formula_anonymous": "AB",
"energy_above_hull": 0.3782274571428571,
"spacegroup": 166
},
{
"id": "jvasp-107466",
"created_at": "2022-09-04T14:36:56.635714Z",
"updated_at": "2022-09-04T14:36:56.635733Z",
"structure_string": "Na1 Cd3\n1.0\n4.111285 -0.317243 -3.267949\n-1.152857 3.959070 -3.267949\n0.257712 0.317243 5.245545\nNa Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500001 Cd\n0.249999 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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"Cd"
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"density": 6.4651331060564665,
"density_atomic": 0.04323318227560408,
"volume": 92.52152604683805,
"volume_molar": 13.929441329601628,
"formula_full": "Na1 Cd3",
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"formula_anonymous": "AB3",
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{
"id": "jvasp-18655",
"created_at": "2022-09-04T14:37:04.843411Z",
"updated_at": "2022-09-04T14:37:04.843435Z",
"structure_string": "Tb2 Cd6\n1.0\n3.305488 -5.725274 0.000000\n3.305488 5.725274 0.000000\n0.000000 0.000000 4.955355\nTb Cd\n2 6\ndirect\n0.333333 0.666667 0.250000 Tb\n0.666667 0.333333 0.750001 Tb\n0.837313 0.674627 0.250000 Cd\n0.162688 0.837313 0.750001 Cd\n0.674627 0.837313 0.750001 Cd\n0.325373 0.162687 0.250000 Cd\n0.837313 0.162688 0.250000 Cd\n0.162687 0.325373 0.750001 Cd\n",
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"volume": 187.55844745718355,
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"formula_full": "Tb2 Cd6",
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{
"id": "jvasp-8300",
"created_at": "2022-09-04T14:37:01.884397Z",
"updated_at": "2022-09-04T14:37:01.884419Z",
"structure_string": "Fe1 N1\n1.0\n2.479494 0.000000 0.000000\n0.000000 2.479494 0.000000\n-0.000000 -0.000000 2.479494\nFe N\n1 1\ndirect\n0.000000 0.000000 0.000000 Fe\n0.499999 0.499999 0.499999 N\n",
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}