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{
"id": "jvasp-85125",
"created_at": "2022-09-04T14:37:16.454384Z",
"updated_at": "2022-09-04T14:37:16.454398Z",
"structure_string": "Ba1 Fe2 As2\n1.0\n3.804604 0.000000 -1.106044\n-0.321541 3.790993 -1.106044\n-0.053741 -0.058492 6.911760\nBa Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500001 Fe\n0.749999 0.250000 0.500001 Fe\n0.346203 0.346203 0.692406 As\n0.653797 0.653797 0.307595 As\n",
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{
"id": "jvasp-29805",
"created_at": "2022-09-04T14:37:30.398333Z",
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"structure_string": "Cd1 H2 O2\n1.0\n3.550123 0.000149 0.008300\n-1.774933 3.074274 0.000000\n-0.017001 -0.009815 4.632534\nCd H O\n1 2 2\ndirect\n0.000000 0.063151 -0.000000 Cd\n0.666149 0.396436 0.547457 H\n0.333851 0.730287 0.452542 H\n0.666304 0.396286 0.758709 O\n0.333696 0.729981 0.241290 O\n",
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"formula_full": "Cd1 H2 O2",
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{
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"structure_string": "Nd1 Ge2 Pt2\n1.0\n4.109900 -0.000000 -1.667775\n-0.676774 4.053794 -1.667775\n-0.002416 -0.002852 5.891950\nNd Ge Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.373733 0.373734 0.747466 Ge\n0.626266 0.626266 0.252532 Ge\n0.250000 0.750000 0.499999 Pt\n0.750000 0.250000 0.499999 Pt\n",
"nsites": 5,
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"formula_full": "Nd1 Ge2 Pt2",
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{
"id": "jvasp-7953",
"created_at": "2022-09-04T14:37:14.615153Z",
"updated_at": "2022-09-04T14:37:14.615180Z",
"structure_string": "Pu1 Si2 Ni2\n1.0\n3.646427 -0.000000 -1.387687\n-0.528100 3.607983 -1.387687\n0.026491 0.030651 5.554316\nPu Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.621838 0.621837 0.243676 Si\n0.378162 0.378161 0.756324 Si\n0.750000 0.250000 0.500000 Ni\n0.250000 0.749999 0.500000 Ni\n",
"nsites": 5,
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"elements": [
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"Si",
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],
"chemical_system": "Ni-Pu-Si",
"density": 9.448512974763208,
"density_atomic": 0.06813460930004647,
"volume": 73.38414428974482,
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"formula_full": "Pu1 Si2 Ni2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-35664",
"created_at": "2022-09-04T14:37:30.478597Z",
"updated_at": "2022-09-04T14:37:30.478624Z",
"structure_string": "Mg1 Be2 P2\n1.0\n1.826705 -3.163947 0.000000\n1.826705 3.163947 -0.000000\n0.000000 0.000000 6.230779\nMg Be P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666668 0.333334 0.373620 Be\n0.333334 0.666668 0.626380 Be\n0.666668 0.333334 0.732781 P\n0.333334 0.666668 0.267219 P\n",
"nsites": 5,
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"elements": [
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"P"
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"density": 2.4041812103075912,
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"volume": 72.02279325913172,
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"formula_full": "Mg1 Be2 P2",
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"spacegroup": 164
},
{
"id": "jvasp-29807",
"created_at": "2022-09-04T14:37:30.091048Z",
"updated_at": "2022-09-04T14:37:30.091068Z",
"structure_string": "Mn1 H2 O2\n1.0\n3.307536 0.000027 0.000331\n-1.653745 2.864370 0.000000\n0.000394 0.000227 4.069971\nMn H O\n1 2 2\ndirect\n0.000017 0.000010 0.968181 Mn\n0.666663 0.333331 0.035973 H\n0.333285 0.666644 0.436814 H\n0.666736 0.333369 0.786098 O\n0.333305 0.666653 0.195409 O\n",
"nsites": 5,
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"volume": 38.559114536474304,
"volume_molar": 4.644168306392208,
"formula_full": "Mn1 H2 O2",
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"spacegroup": 156
},
{
"id": "jvasp-21811",
"created_at": "2022-09-04T14:37:29.291584Z",
"updated_at": "2022-09-04T14:37:29.291593Z",
"structure_string": "Er4 In2 Pd4\n1.0\n7.697728 0.000000 -0.000000\n0.000000 7.697728 -0.000000\n-0.000000 0.000000 3.626307\nEr In Pd\n4 2 4\ndirect\n0.328205 0.828205 0.500000 Er\n0.828205 0.671795 0.500000 Er\n0.171795 0.328205 0.500000 Er\n0.671795 0.171795 0.500000 Er\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.371312 0.128688 0.000000 Pd\n0.871312 0.371312 0.000000 Pd\n0.128688 0.628688 0.000000 Pd\n0.628688 0.871312 0.000000 Pd\n",
"nsites": 10,
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"elements": [
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],
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"density": 10.2344106429648,
"density_atomic": 0.04653827797207632,
"volume": 214.8768806185771,
"volume_molar": 12.940188211547872,
"formula_full": "Er4 In2 Pd4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
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{
"id": "jvasp-29804",
"created_at": "2022-09-04T14:37:29.931643Z",
"updated_at": "2022-09-04T14:37:29.931668Z",
"structure_string": "Cd1 H2 O2\n1.0\n3.823333 -0.000242 0.000017\n-1.911876 3.311467 -0.000000\n-0.000006 -0.000003 4.215459\nCd H O\n1 2 2\ndirect\n0.999982 0.999994 0.974326 Cd\n0.666725 0.333363 0.015598 H\n0.333331 0.666668 0.443118 H\n0.666632 0.333318 0.781446 O\n0.333326 0.666664 0.210865 O\n",
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"volume": 53.369306009076816,
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"formula_full": "Cd1 H2 O2",
"formula_reduced": "Cd(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 156
},
{
"id": "jvasp-23479",
"created_at": "2022-09-04T14:37:33.492188Z",
"updated_at": "2022-09-04T14:37:33.492202Z",
"structure_string": "Ca4 In2 Pd4\n1.0\n5.702086 0.000000 0.000000\n-2.851043 4.933885 -1.312895\n0.000000 -0.044616 8.181265\nCa In Pd\n4 2 4\ndirect\n0.201742 0.702031 0.350355 Ca\n0.499712 0.297968 0.149644 Ca\n0.798258 0.297968 0.649643 Ca\n0.500289 0.702030 0.850355 Ca\n0.837908 -0.000000 0.250000 In\n0.162092 -0.000001 0.749999 In\n0.996337 0.269129 0.002313 Pd\n0.727207 0.730869 0.497686 Pd\n0.003664 0.730869 0.997686 Pd\n0.272793 0.269129 0.502312 Pd\n",
"nsites": 10,
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"elements": [
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"Pd"
],
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"density": 5.892894423782712,
"density_atomic": 0.04350983501805042,
"volume": 229.83309396258147,
"volume_molar": 13.840872431489718,
"formula_full": "Ca4 In2 Pd4",
"formula_reduced": "Ca2InPd2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.326076142,
"spacegroup": 15
},
{
"id": "jvasp-24818",
"created_at": "2022-09-04T14:37:37.005292Z",
"updated_at": "2022-09-04T14:37:37.005324Z",
"structure_string": "Ca4 Fe2 N4\n1.0\n4.586752 0.000000 1.843389\n1.650054 5.107855 2.522420\n0.047605 0.065926 6.509661\nCa Fe N\n4 2 4\ndirect\n0.680802 0.245513 0.392883 Ca\n0.319197 0.754488 0.607117 Ca\n0.037939 0.697606 0.226515 Ca\n0.962060 0.302395 0.773485 Ca\n0.373058 0.125600 0.128284 Fe\n0.626941 0.874402 0.871715 Fe\n0.190561 0.239026 0.379853 N\n0.809438 0.760976 0.620147 N\n0.480599 0.237749 0.801054 N\n0.519400 0.762253 0.198946 N\n",
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"volume": 151.5009033673626,
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"formula_full": "Ca4 Fe2 N4",
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},
{
"id": "jvasp-50098",
"created_at": "2022-09-04T14:37:19.269919Z",
"updated_at": "2022-09-04T14:37:19.269945Z",
"structure_string": "Hf6 N6 O3\n1.0\n0.000000 3.254583 0.000000\n-6.833840 1.627292 -0.020362\n-1.491492 0.000000 8.027438\nHf N O\n6 6 3\ndirect\n0.031081 0.937835 0.808439 Hf\n0.629999 0.740001 0.474642 Hf\n0.695102 0.609793 0.131731 Hf\n0.304896 0.390206 0.868270 Hf\n0.369999 0.259999 0.525359 Hf\n0.968917 0.062164 0.191561 Hf\n0.536337 0.927321 0.656472 N\n0.171970 0.656058 0.963688 N\n0.125988 0.748022 0.285268 N\n0.874011 0.251978 0.714733 N\n0.828028 0.343941 0.036313 N\n0.463661 0.072678 0.343529 N\n0.211064 0.577872 0.617414 O\n0.788935 0.422128 0.382587 O\n0.499999 0.000000 0.000000 O\n",
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],
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"volume": 178.63949359008006,
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"formula_full": "Hf6 N6 O3",
"formula_reduced": "Hf2N2O",
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"spacegroup": 12
},
{
"id": "jvasp-56208",
"created_at": "2022-09-04T14:37:29.512453Z",
"updated_at": "2022-09-04T14:37:29.512481Z",
"structure_string": "K1 Co2 As2\n1.0\n3.657118 -0.000000 -0.984721\n-0.265147 3.647494 -0.984721\n-0.004929 -0.005300 7.265071\nK Co As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.249999 0.749999 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.348698 0.348698 0.697398 As\n0.651301 0.651301 0.302602 As\n",
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],
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"volume": 96.87290336844927,
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}
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