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{
"id": "mp-23274",
"created_at": "2022-09-04T14:48:28.933427Z",
"structure_string": "Ta48 Cl120\n1.0\n-10.380464 10.380464 10.380464\n10.380464 -10.380464 10.380464\n10.380464 10.380464 -10.380464\nTa Cl\n48 120\ndirect\n0.042046 0.132514 0.024922 Ta\n0.132514 0.607592 0.090468 Ta\n0.017124 0.042046 0.409532 Ta\n0.409532 0.017124 0.042046 Ta\n0.024922 0.482876 0.892408 Ta\n0.892408 0.024922 0.482876 Ta\n0.607592 0.090468 0.132515 Ta\n0.017124 0.475078 0.607592 Ta\n0.409532 0.892408 0.367485 Ta\n0.482876 0.090468 0.457954 Ta\n0.475078 0.607592 0.017124 Ta\n0.367485 0.409532 0.892408 Ta\n0.090468 0.457954 0.482876 Ta\n0.024922 0.042046 0.132514 Ta\n0.132514 0.024922 0.042046 Ta\n0.607592 0.017124 0.475078 Ta\n0.367486 0.457954 0.475078 Ta\n0.892408 0.367485 0.409532 Ta\n0.475078 0.367486 0.457954 Ta\n0.457954 0.482876 0.090468 Ta\n0.457954 0.475078 0.367486 Ta\n0.482876 0.892408 0.024922 Ta\n0.090468 0.132514 0.607592 Ta\n0.042046 0.409532 0.017124 Ta\n0.957954 0.867485 0.975078 Ta\n0.867486 0.392408 0.909532 Ta\n0.982876 0.957954 0.590468 Ta\n0.590468 0.982876 0.957954 Ta\n0.975078 0.517124 0.107592 Ta\n0.107592 0.975078 0.517124 Ta\n0.392408 0.909532 0.867486 Ta\n0.982876 0.524922 0.392408 Ta\n0.590468 0.107592 0.632514 Ta\n0.517124 0.909532 0.542046 Ta\n0.524922 0.392408 0.982876 Ta\n0.632514 0.590468 0.107592 Ta\n0.909532 0.542046 0.517124 Ta\n0.975078 0.957954 0.867485 Ta\n0.867485 0.975078 0.957954 Ta\n0.392408 0.982876 0.524922 Ta\n0.632514 0.542046 0.524922 Ta\n0.107592 0.632514 0.590468 Ta\n0.524922 0.632514 0.542046 Ta\n0.542046 0.517124 0.909532 Ta\n0.542046 0.524922 0.632514 Ta\n0.517124 0.107592 0.975078 Ta\n0.909532 0.867486 0.392408 Ta\n0.957954 0.590468 0.982876 Ta\n0.078669 0.204720 0.184387 Cl\n0.204720 0.520334 0.126051 Cl\n0.894283 0.078669 0.373949 Cl\n0.373949 0.894283 0.078669 Cl\n0.184387 0.605717 0.979666 Cl\n0.979666 0.184387 0.605717 Cl\n0.520334 0.126051 0.204720 Cl\n0.894283 0.315613 0.520334 Cl\n0.373949 0.979666 0.295280 Cl\n0.605717 0.126051 0.421331 Cl\n0.315613 0.520334 0.894283 Cl\n0.295280 0.373949 0.979666 Cl\n0.126051 0.421331 0.605717 Cl\n0.184387 0.078669 0.204720 Cl\n0.204720 0.184387 0.078669 Cl\n0.520334 0.894283 0.315613 Cl\n0.295280 0.421331 0.315613 Cl\n0.979666 0.295280 0.373949 Cl\n0.315613 0.295280 0.421331 Cl\n0.421331 0.605717 0.126051 Cl\n0.421331 0.315613 0.295280 Cl\n0.605717 0.979666 0.184387 Cl\n0.126051 0.204720 0.520334 Cl\n0.078669 0.373949 0.894283 Cl\n0.921331 0.795280 0.815613 Cl\n0.795280 0.479666 0.873949 Cl\n0.105717 0.921331 0.626051 Cl\n0.626051 0.105717 0.921331 Cl\n0.815613 0.394283 0.020334 Cl\n0.020334 0.815613 0.394283 Cl\n0.479666 0.873949 0.795280 Cl\n0.105717 0.684387 0.479666 Cl\n0.626051 0.020334 0.704720 Cl\n0.394283 0.873949 0.578669 Cl\n0.684387 0.479666 0.105717 Cl\n0.704720 0.626051 0.020334 Cl\n0.873949 0.578669 0.394283 Cl\n0.815613 0.921331 0.795280 Cl\n0.795280 0.815613 0.921331 Cl\n0.479666 0.105717 0.684387 Cl\n0.704720 0.578669 0.684387 Cl\n0.020334 0.704720 0.626051 Cl\n0.684387 0.704720 0.578669 Cl\n0.578669 0.394283 0.873949 Cl\n0.578669 0.684387 0.704720 Cl\n0.394283 0.020334 0.815613 Cl\n0.873949 0.795280 0.479666 Cl\n0.921331 0.626051 0.105717 Cl\n0.895453 0.127027 0.985362 Cl\n0.127027 0.641666 0.231574 Cl\n0.910092 0.895453 0.268426 Cl\n0.268426 0.910092 0.895453 Cl\n0.985362 0.589908 0.858334 Cl\n0.858334 0.985362 0.589908 Cl\n0.641666 0.231574 0.127027 Cl\n0.910092 0.514638 0.641666 Cl\n0.268426 0.858334 0.372973 Cl\n0.589908 0.231574 0.604547 Cl\n0.514638 0.641666 0.910092 Cl\n0.372973 0.268426 0.858334 Cl\n0.231574 0.604547 0.589908 Cl\n0.985362 0.895453 0.127027 Cl\n0.127027 0.985362 0.895453 Cl\n0.641666 0.910092 0.514638 Cl\n0.372973 0.604547 0.514638 Cl\n0.858334 0.372973 0.268426 Cl\n0.514638 0.372973 0.604547 Cl\n0.604547 0.589908 0.231574 Cl\n0.604547 0.514638 0.372973 Cl\n0.589908 0.858334 0.985362 Cl\n0.231574 0.127027 0.641666 Cl\n0.895453 0.268426 0.910092 Cl\n0.104547 0.872973 0.014638 Cl\n0.872973 0.358334 0.768426 Cl\n0.089908 0.104547 0.731574 Cl\n0.731574 0.089908 0.104547 Cl\n0.014638 0.410092 0.141666 Cl\n0.141666 0.014638 0.410092 Cl\n0.358334 0.768426 0.872973 Cl\n0.089908 0.485362 0.358334 Cl\n0.731574 0.141666 0.627027 Cl\n0.410092 0.768426 0.395453 Cl\n0.485362 0.358334 0.089908 Cl\n0.627027 0.731574 0.141666 Cl\n0.768426 0.395453 0.410092 Cl\n0.014638 0.104547 0.872973 Cl\n0.872973 0.014638 0.104547 Cl\n0.358334 0.089908 0.485362 Cl\n0.627027 0.395453 0.485362 Cl\n0.141666 0.627027 0.731574 Cl\n0.485362 0.627027 0.395453 Cl\n0.395453 0.410092 0.768426 Cl\n0.395453 0.485362 0.627027 Cl\n0.410092 0.141666 0.014638 Cl\n0.768426 0.872973 0.358334 Cl\n0.104547 0.731574 0.089908 Cl\n0.250000 0.800900 0.699100 Cl\n0.800900 0.601800 0.550900 Cl\n0.550900 0.250000 0.949100 Cl\n0.949100 0.550900 0.250000 Cl\n0.699100 0.949100 0.898200 Cl\n0.898200 0.699100 0.949100 Cl\n0.601800 0.550900 0.800900 Cl\n0.550900 0.800900 0.601800 Cl\n0.949100 0.898200 0.699100 Cl\n0.699100 0.250000 0.800900 Cl\n0.800900 0.699100 0.250000 Cl\n0.250000 0.949100 0.550900 Cl\n0.750000 0.199100 0.300900 Cl\n0.199100 0.398200 0.449100 Cl\n0.449100 0.750000 0.050900 Cl\n0.050900 0.449100 0.750000 Cl\n0.300900 0.050900 0.101800 Cl\n0.101800 0.300900 0.050900 Cl\n0.398200 0.449100 0.199100 Cl\n0.449100 0.199100 0.398200 Cl\n0.050900 0.101800 0.300900 Cl\n0.300900 0.750000 0.199100 Cl\n0.199100 0.300900 0.750000 Cl\n0.750000 0.050900 0.449100 Cl\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
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],
"chemical_system": "Cl-Ta",
"density": 4.802510519130299,
"density_atomic": 0.03754905318091873,
"volume": 4474.14743563687,
"volume_molar": 16.03806287999897,
"formula_full": "Ta48 Cl120",
"formula_reduced": "Ta2Cl5",
"formula_anonymous": "A2B5",
"energy": -1080.5698149,
"energy_per_atom": -6.431963183928572,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:42.020000Z",
"spacegroup": 230
},
{
"id": "mp-1181438",
"created_at": "2022-09-04T14:42:04.501147Z",
"structure_string": "Er10 Bi2 Au4\n1.0\n-4.047531 4.047531 6.502381\n4.047531 -4.047531 6.502381\n4.047531 4.047531 -6.502381\nEr Bi Au\n10 2 4\ndirect\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.513936 0.013936 0.808601 Er\n0.205334 0.705334 0.191399 Er\n0.013936 0.205334 0.500000 Er\n0.705334 0.513936 0.500000 Er\n0.486064 0.986064 0.191399 Er\n0.794666 0.294666 0.808601 Er\n0.986064 0.794666 0.500000 Er\n0.294666 0.486064 0.500000 Er\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.139236 0.639236 0.778472 Au\n0.860764 0.360764 0.221528 Au\n0.639236 0.860764 0.500000 Au\n0.360764 0.139236 0.500000 Au\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Au-Bi-Er",
"density": 11.217344251963315,
"density_atomic": 0.03754976393117794,
"volume": 426.10121409352035,
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"formula_full": "Er10 Bi2 Au4",
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"energy": -77.68025968,
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"spacegroup": 140
},
{
"id": "mp-1225319",
"created_at": "2022-09-04T14:42:16.748647Z",
"structure_string": "Eu2 P1 Cl1\n1.0\n4.248291 0.000000 0.000000\n0.000000 4.248291 0.000000\n0.000000 0.000000 5.902239\nEu P Cl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.000000 Cl\n",
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"formula_full": "Eu2 P1 Cl1",
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{
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{
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"created_at": "2022-09-04T14:41:28.716667Z",
"structure_string": "As4 Pb9 S15\n1.0\n5.849233 -9.051866 0.000000\n5.849233 9.051866 0.000000\n-8.158806 0.000000 7.041568\nAs Pb S\n4 9 15\ndirect\n0.055937 0.055937 0.055937 As\n0.407489 0.842467 0.407489 As\n0.407489 0.407489 0.842467 As\n0.842467 0.407489 0.407489 As\n0.598234 0.334365 0.598234 Pb\n0.598234 0.598234 0.334365 Pb\n0.334365 0.598234 0.598234 Pb\n0.243327 0.774420 0.978577 Pb\n0.978577 0.243327 0.774420 Pb\n0.774420 0.978577 0.243327 Pb\n0.243327 0.978577 0.774420 Pb\n0.774420 0.243327 0.978577 Pb\n0.978577 0.774420 0.243327 Pb\n0.921733 0.475173 0.921733 S\n0.921733 0.921733 0.475173 S\n0.475173 0.921733 0.921733 S\n0.129021 0.322428 0.129021 S\n0.129021 0.129021 0.322428 S\n0.322428 0.129021 0.129021 S\n0.631396 0.887809 0.631396 S\n0.631396 0.631396 0.887809 S\n0.887809 0.631396 0.631396 S\n0.586237 0.039721 0.394803 S\n0.394803 0.586237 0.039721 S\n0.039721 0.394803 0.586237 S\n0.586237 0.394803 0.039721 S\n0.394803 0.039721 0.586237 S\n0.039721 0.586237 0.394803 S\n",
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"volume": 745.652384468722,
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"formula_full": "As4 Pb9 S15",
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{
"id": "mp-1026757",
"created_at": "2022-09-04T14:42:16.086188Z",
"structure_string": "Rb1 La1 Mg14\n1.0\n6.839502 0.000000 -0.000000\n-3.419751 5.923182 -0.000000\n0.000000 0.000000 10.517598\nRb La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Rb\n0.166667 0.333333 0.125000 La\n0.173298 0.836648 0.125000 Mg\n0.171165 0.835582 0.625000 Mg\n0.663352 0.326702 0.125000 Mg\n0.664418 0.328835 0.625000 Mg\n0.663352 0.836648 0.125000 Mg\n0.664418 0.835582 0.625000 Mg\n0.341914 0.158086 0.370402 Mg\n0.341914 0.158086 0.879598 Mg\n0.341914 0.683830 0.370402 Mg\n0.341914 0.683830 0.879598 Mg\n0.816170 0.158086 0.370402 Mg\n0.816170 0.158086 0.879598 Mg\n0.833333 0.666667 0.373974 Mg\n0.833333 0.666667 0.876026 Mg\n",
"nsites": 16,
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"elements": [
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"formula_full": "Rb1 La1 Mg14",
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"spacegroup": 187
},
{
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