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{
"id": "jvasp-13989",
"created_at": "2022-09-04T14:37:20.134500Z",
"updated_at": "2022-09-04T14:37:20.134529Z",
"structure_string": "Yb4 Mg2 Si4\n1.0\n7.185922 0.000000 0.000000\n0.000000 7.185922 0.000000\n0.000000 0.000000 4.461190\nYb Mg Si\n4 2 4\ndirect\n0.325958 0.825958 0.500000 Yb\n0.825958 0.674041 0.500000 Yb\n0.174042 0.325958 0.500000 Yb\n0.674041 0.174042 0.500000 Yb\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.881359 0.381359 0.000000 Si\n0.381359 0.118641 0.000000 Si\n0.118641 0.618641 0.000000 Si\n0.618641 0.881359 0.000000 Si\n",
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{
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"created_at": "2022-09-04T14:37:20.173187Z",
"updated_at": "2022-09-04T14:37:20.173216Z",
"structure_string": "Tb4 Fe2 Si4\n1.0\n4.033695 -0.000000 0.953221\n1.963289 5.286039 0.703252\n0.005618 -0.062897 8.987429\nTb Fe Si\n4 2 4\ndirect\n0.188914 0.728772 0.893402 Tb\n0.811088 0.271227 0.106598 Tb\n0.997867 0.332198 0.672072 Tb\n0.002136 0.667802 0.327928 Tb\n0.726743 0.923456 0.623061 Fe\n0.273259 0.076544 0.376939 Fe\n0.500724 0.126554 0.872000 Si\n0.499278 0.873445 0.127999 Si\n0.340898 0.752112 0.566094 Si\n0.659104 0.247888 0.433906 Si\n",
"nsites": 10,
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"volume": 191.6647834319193,
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"formula_full": "Tb4 Fe2 Si4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-37539",
"created_at": "2022-09-04T14:37:26.901841Z",
"updated_at": "2022-09-04T14:37:26.901872Z",
"structure_string": "Th2 Ni4 Sn4\n1.0\n4.463545 0.000000 0.000000\n0.000000 4.463545 0.000000\n0.000000 0.000000 10.083380\nTh Ni Sn\n2 4 4\ndirect\n0.499999 0.000000 0.233415 Th\n0.000000 0.499999 0.766585 Th\n0.499999 0.499999 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.499999 0.372942 Ni\n0.499999 0.000000 0.627058 Ni\n0.000000 0.499999 0.125511 Sn\n0.499999 0.499999 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.499999 0.000000 0.874489 Sn\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Th",
"density": 9.70144506697278,
"density_atomic": 0.049777608846150255,
"volume": 200.89353891842052,
"volume_molar": 12.098091691412664,
"formula_full": "Th2 Ni4 Sn4",
"formula_reduced": "Th(NiSn)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.2332727600000002,
"spacegroup": 129
},
{
"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",
"nsites": 5,
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"elements": [
"Pu",
"Si",
"Cu"
],
"chemical_system": "Cu-Pu-Si",
"density": 9.10855267326298,
"density_atomic": 0.06419112623515255,
"volume": 77.89238627288461,
"volume_molar": 9.381578285352058,
"formula_full": "Pu1 Si2 Cu2",
"formula_reduced": "Pu(CuSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.83868762,
"spacegroup": 139
},
{
"id": "jvasp-37276",
"created_at": "2022-09-04T14:37:26.948204Z",
"updated_at": "2022-09-04T14:37:26.948213Z",
"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",
"nsites": 10,
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"elements": [
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],
"chemical_system": "B-Os-Sm",
"density": 12.151097775560668,
"density_atomic": 0.06622923421665727,
"volume": 150.9907236325089,
"volume_molar": 9.09287391169227,
"formula_full": "Sm2 B4 Os4",
"formula_reduced": "Sm(BOs)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 70
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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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"Mn",
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],
"chemical_system": "Mn-P-Sr",
"density": 4.728916412121197,
"density_atomic": 0.054883216909531386,
"volume": 91.10253154879605,
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"formula_full": "Sr1 Mn2 P2",
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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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"I",
"O"
],
"chemical_system": "Ba-I-O",
"density": 4.983486781038871,
"density_atomic": 0.027560454301932644,
"volume": 362.83872139577767,
"volume_molar": 21.850658534237965,
"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",
"O"
],
"chemical_system": "Ca-H-O",
"density": 2.2861639285675746,
"density_atomic": 0.0929079700115201,
"volume": 53.81669623585605,
"volume_molar": 6.481834399409745,
"formula_full": "Ca1 H2 O2",
"formula_reduced": "Ca(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.6306114839999997,
"spacegroup": 164
},
{
"id": "jvasp-8504",
"created_at": "2022-09-04T14:37:06.494298Z",
"updated_at": "2022-09-04T14:37:06.494308Z",
"structure_string": "Th1 Ge2 Pt2\n1.0\n4.147361 0.000000 -1.659185\n-0.663770 4.093899 -1.659185\n-0.063576 -0.074714 5.854124\nTh Ge Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.625928 0.625929 0.251856 Ge\n0.374071 0.374072 0.748142 Ge\n0.250000 0.750001 0.499999 Pt\n0.749999 0.250001 0.499999 Pt\n",
"nsites": 5,
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"elements": [
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"density": 12.95581882307966,
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"volume": 98.36820065981524,
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"formula_full": "Th1 Ge2 Pt2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 2.01876006,
"spacegroup": 139
},
{
"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",
"nsites": 5,
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"density": 9.472633076181621,
"density_atomic": 0.05593576421037735,
"volume": 89.38824865598934,
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"formula_full": "Dy1 Ge2 Ru2",
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"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",
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"elements": [
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"volume": 85.27257717794151,
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"formula_full": "U1 Cu2 Ge2",
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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",
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"volume": 77.7018278408892,
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}
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}