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{
"id": "jvasp-17819",
"created_at": "2022-09-04T14:37:27.113058Z",
"updated_at": "2022-09-04T14:37:27.113079Z",
"structure_string": "Pu1 Si2 Cu2\n1.0\n3.689786 -0.000000 -1.378363\n-0.514904 3.653682 -1.378363\n0.042302 0.048682 5.741077\nPu Si Cu\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.615789 0.615787 0.231576 Si\n0.384213 0.384212 0.768426 Si\n0.250001 0.749999 0.500001 Cu\n0.750001 0.250000 0.500001 Cu\n",
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{
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"structure_string": "Sm2 B4 Os4\n1.0\n-3.342101 4.545078 0.000000\n-3.342101 -4.545078 0.000000\n3.342101 0.000000 4.970034\nSm B Os\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250001 0.750001 0.500001 Sm\n0.687774 0.312225 0.000000 B\n0.312225 0.687774 0.000000 B\n0.937778 0.062224 0.500001 B\n0.562224 0.437778 0.500001 B\n0.611721 0.111721 0.223442 Os\n0.638277 0.638277 0.276557 Os\n0.361721 0.361721 0.723443 Os\n0.888280 0.388279 0.776557 Os\n",
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{
"id": "jvasp-14398",
"created_at": "2022-09-04T14:37:26.967180Z",
"updated_at": "2022-09-04T14:37:26.967200Z",
"structure_string": "Sr1 Mn2 P2\n1.0\n1.922656 -3.330138 0.000000\n1.922656 3.330138 -0.000000\n0.000000 -0.000000 7.114373\nSr Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666668 0.333334 0.611896 Mn\n0.333334 0.666668 0.388103 Mn\n0.666668 0.333334 0.293041 P\n0.333334 0.666668 0.706959 P\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.054883216909531386,
"volume": 91.10253154879605,
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"formula_full": "Sr1 Mn2 P2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-26394",
"created_at": "2022-09-04T14:37:26.980348Z",
"updated_at": "2022-09-04T14:37:26.980375Z",
"structure_string": "Ba4 I4 O2\n1.0\n6.873704 -0.000007 0.000135\n-0.000086 7.540426 0.000000\n-3.436538 -3.769851 7.000398\nBa I O\n4 4 2\ndirect\n0.594762 0.418484 0.189562 Ba\n0.405237 0.581516 0.810437 Ba\n0.905237 0.228931 0.810437 Ba\n0.094762 0.771069 0.189563 Ba\n0.649528 0.992377 0.299095 I\n0.149529 0.306714 0.299099 I\n0.850469 0.693286 0.700901 I\n0.350470 0.007623 0.700905 I\n0.750000 0.500001 0.000001 O\n0.249998 0.499999 -0.000002 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-I-O",
"density": 4.983486781038871,
"density_atomic": 0.027560454301932644,
"volume": 362.83872139577767,
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"formula_full": "Ba4 I4 O2",
"formula_reduced": "Ba2I2O",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 72
},
{
"id": "jvasp-51035",
"created_at": "2022-09-04T14:37:27.134344Z",
"updated_at": "2022-09-04T14:37:27.134354Z",
"structure_string": "Ca1 H2 O2\n1.0\n-3.590021 -0.021817 0.012177\n1.774947 3.112996 -0.199019\n-0.014796 -0.315194 -4.812591\nCa H O\n1 2 2\ndirect\n0.085763 0.011073 0.974624 Ca\n0.417940 0.676701 0.531958 H\n0.752441 0.345811 0.417324 H\n0.418616 0.676591 0.734404 O\n0.752989 0.345479 0.214876 O\n",
"nsites": 5,
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"elements": [
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"H",
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],
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"density": 2.2861639285675746,
"density_atomic": 0.0929079700115201,
"volume": 53.81669623585605,
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"formula_full": "Ca1 H2 O2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 1.6306114839999997,
"spacegroup": 164
},
{
"id": "jvasp-17961",
"created_at": "2022-09-04T14:37:27.101037Z",
"updated_at": "2022-09-04T14:37:27.101066Z",
"structure_string": "Dy1 Ge2 Ru2\n1.0\n3.962640 0.000000 -1.564539\n-0.617715 3.914198 -1.564539\n-0.010803 -0.012641 5.773164\nDy Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.629478 0.629479 0.258956 Ge\n0.370522 0.370522 0.741044 Ge\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750001 0.500000 Ru\n",
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"density": 9.472633076181621,
"density_atomic": 0.05593576421037735,
"volume": 89.38824865598934,
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"formula_full": "Dy1 Ge2 Ru2",
"formula_reduced": "Dy(GeRu)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.43544188,
"spacegroup": 139
},
{
"id": "jvasp-18069",
"created_at": "2022-09-04T14:37:27.150592Z",
"updated_at": "2022-09-04T14:37:27.150620Z",
"structure_string": "U1 Cu2 Ge2\n1.0\n3.777826 0.000000 -1.392864\n-0.513542 3.742759 -1.392864\n0.059213 0.067892 5.980277\nU Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.750000 0.500001 Cu\n0.750000 0.250000 0.500001 Cu\n0.618812 0.618811 0.237623 Ge\n0.381189 0.381188 0.762378 Ge\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.058635497664932895,
"volume": 85.27257717794151,
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"formula_full": "U1 Cu2 Ge2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-18156",
"created_at": "2022-09-04T14:37:27.328015Z",
"updated_at": "2022-09-04T14:37:27.328043Z",
"structure_string": "Np1 Co2 Ge2\n1.0\n3.752652 0.000000 -1.386650\n-0.512385 3.717508 -1.386650\n-0.056526 -0.064851 5.618198\nNp Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.250000 0.750001 0.500001 Co\n0.749999 0.250000 0.500000 Co\n0.626892 0.626893 0.253784 Ge\n0.373108 0.373109 0.746216 Ge\n",
"nsites": 5,
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"elements": [
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],
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"density": 10.688456664296346,
"density_atomic": 0.06434855059315399,
"volume": 77.7018278408892,
"volume_molar": 9.358626891342432,
"formula_full": "Np1 Co2 Ge2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-10214",
"created_at": "2022-09-04T14:37:27.415475Z",
"updated_at": "2022-09-04T14:37:27.415492Z",
"structure_string": "K4 Zn2 O4\n1.0\n4.964505 -0.000000 -2.223798\n-1.213742 5.214590 -2.709610\n-0.023366 -0.027839 6.601224\nK Zn O\n4 2 4\ndirect\n0.347385 0.213554 0.694771 K\n0.652614 0.786445 0.305228 K\n0.847385 0.481217 0.694770 K\n0.152614 0.518783 0.305228 K\n0.749999 -0.000000 -0.000000 Zn\n0.250000 -0.000000 -0.000000 Zn\n0.403794 0.715559 0.807587 O\n0.596205 0.284441 0.192412 O\n0.096206 0.907970 0.192412 O\n0.903793 0.092030 0.807586 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.427117713516615,
"density_atomic": 0.058764430956794546,
"volume": 170.17096630021507,
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"formula_full": "K4 Zn2 O4",
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},
{
"id": "jvasp-11200",
"created_at": "2022-09-04T14:37:09.275521Z",
"updated_at": "2022-09-04T14:37:09.275541Z",
"structure_string": "Na4 Pt2 Se4\n1.0\n3.737554 0.000000 0.000000\n-1.868777 5.365286 0.000000\n0.000000 0.000000 11.293748\nNa Pt Se\n4 2 4\ndirect\n0.438337 0.876674 0.868214 Na\n0.561662 0.123326 0.368214 Na\n0.827091 0.654186 0.598104 Na\n0.172907 0.345815 0.098104 Na\n0.138069 0.276138 0.751936 Pt\n0.861930 0.723863 0.251936 Pt\n0.552153 0.104307 0.628660 Se\n0.447846 0.895694 0.128660 Se\n0.723585 0.447173 0.875385 Se\n0.276414 0.552828 0.375385 Se\n",
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"volume": 226.47404985548465,
"volume_molar": 13.638586067169863,
"formula_full": "Na4 Pt2 Se4",
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"spacegroup": 36
},
{
"id": "jvasp-8325",
"created_at": "2022-09-04T14:37:09.675086Z",
"updated_at": "2022-09-04T14:37:09.675113Z",
"structure_string": "Zn1 Cu2 N2\n1.0\n3.529557 0.000000 0.000000\n0.000000 3.529557 0.000000\n0.000000 0.000000 5.403302\nZn Cu N\n1 2 2\ndirect\n0.000000 0.000000 0.750000 Zn\n0.500000 0.500000 0.032967 Cu\n0.500000 0.500000 0.467033 Cu\n0.000000 0.500000 0.539457 N\n0.500000 0.000000 0.960543 N\n",
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"volume": 67.31310769292345,
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"formula_full": "Zn1 Cu2 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 115
},
{
"id": "jvasp-56911",
"created_at": "2022-09-04T14:37:12.509325Z",
"updated_at": "2022-09-04T14:37:12.509355Z",
"structure_string": "Sm1 Cr2 Si2\n1.0\n3.683709 0.000000 -1.279983\n-0.444757 3.656761 -1.279983\n0.043487 0.049096 6.065880\nSm Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.750000 0.500001 Cr\n0.750001 0.250000 0.500001 Cr\n0.381649 0.381649 0.763299 Si\n0.618351 0.618351 0.236702 Si\n",
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"formula_full": "Sm1 Cr2 Si2",
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}
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}