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{
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{
"id": "jvasp-59636",
"created_at": "2022-09-04T14:37:34.325920Z",
"updated_at": "2022-09-04T14:37:34.325944Z",
"structure_string": "Yb4 Mn2 S8\n1.0\n6.624928 -0.000000 3.824904\n2.208310 6.246042 3.824904\n-0.000000 -0.000000 7.649808\nYb Mn S\n4 2 8\ndirect\n0.500000 0.500000 -0.000001 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.875000 0.875000 0.874999 Mn\n0.125000 0.125000 0.125000 Mn\n0.756727 0.756726 0.756726 S\n0.243274 0.243274 0.770179 S\n0.243274 0.770179 0.243273 S\n0.770180 0.243274 0.243273 S\n0.756726 0.229820 0.756726 S\n0.229821 0.756726 0.756726 S\n0.243274 0.243274 0.243274 S\n0.756727 0.756726 0.229820 S\n",
"nsites": 14,
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"density": 5.552983391251003,
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"formula_full": "Yb4 Mn2 S8",
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{
"id": "jvasp-53480",
"created_at": "2022-09-04T14:38:33.653182Z",
"updated_at": "2022-09-04T14:38:33.653216Z",
"structure_string": "Yb4 Mn2 S8\n1.0\n6.622048 0.458195 -2.621833\n-2.914215 5.963960 -2.621833\n-0.264539 -0.458195 7.117271\nYb Mn S\n4 2 8\ndirect\n0.127618 0.749999 0.877618 Yb\n0.250000 0.627619 0.377619 Yb\n0.372381 0.250000 0.622381 Yb\n0.750000 0.872382 0.122382 Yb\n0.625000 0.375000 0.250001 Mn\n0.875000 0.125000 0.750000 Mn\n0.013156 0.907968 0.544518 S\n0.968638 0.363450 0.455483 S\n0.092032 0.136550 0.105189 S\n0.531362 0.986844 0.394812 S\n0.407968 0.513157 0.044519 S\n0.636550 0.592032 0.605189 S\n0.486843 0.031362 0.894811 S\n0.863450 0.468637 0.955482 S\n",
"nsites": 14,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-S-Yb",
"density": 6.3845746533292616,
"density_atomic": 0.050850711345593165,
"volume": 275.3157159366517,
"volume_molar": 11.84278567721923,
"formula_full": "Yb4 Mn2 S8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4706340916256155,
"spacegroup": 122
},
{
"id": "jvasp-20392",
"created_at": "2022-09-04T14:37:47.174144Z",
"updated_at": "2022-09-04T14:37:47.174163Z",
"structure_string": "Yb4 Mg8\n1.0\n3.087312 -5.347383 0.000000\n3.087312 5.347383 -0.000000\n-0.000000 -0.000000 9.997388\nYb Mg\n4 8\ndirect\n0.666667 0.333333 0.061024 Yb\n0.333333 0.666667 0.561024 Yb\n0.333333 0.666667 0.938976 Yb\n0.666667 0.333333 0.438976 Yb\n0.168750 0.337500 0.250000 Mg\n0.337500 0.168750 0.750000 Mg\n0.831249 0.168750 0.750000 Mg\n0.168750 0.831249 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.831249 0.662499 0.750000 Mg\n0.662499 0.831249 0.250000 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Yb",
"Mg"
],
"chemical_system": "Mg-Yb",
"density": 4.460037079021514,
"density_atomic": 0.036353220519695945,
"volume": 330.0945508665037,
"volume_molar": 16.565632078558878,
"formula_full": "Yb4 Mg8",
"formula_reduced": "YbMg2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0840357142857142,
"spacegroup": 194
},
{
"id": "jvasp-41015",
"created_at": "2022-09-04T14:38:29.293347Z",
"updated_at": "2022-09-04T14:38:29.293370Z",
"structure_string": "Yb4 Mg4 Si4\n1.0\n4.413728 -0.000000 0.000000\n-0.000000 7.422661 0.000000\n0.000000 0.000000 8.205373\nYb Mg Si\n4 4 4\ndirect\n0.250000 0.518952 0.180801 Yb\n0.250000 0.018952 0.319199 Yb\n0.750000 0.981048 0.680801 Yb\n0.750000 0.481048 0.819198 Yb\n0.750000 0.854548 0.064634 Mg\n0.750000 0.354548 0.435366 Mg\n0.250000 0.645452 0.564633 Mg\n0.250000 0.145452 0.935366 Mg\n0.750000 0.230381 0.114483 Si\n0.750000 0.730381 0.385517 Si\n0.250000 0.269619 0.614483 Si\n0.250000 0.769619 0.885517 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Si"
],
"chemical_system": "Mg-Si-Yb",
"density": 5.5700390878993575,
"density_atomic": 0.04463933598730946,
"volume": 268.82120297245206,
"volume_molar": 13.490659363105307,
"formula_full": "Yb4 Mg4 Si4",
"formula_reduced": "YbMgSi",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-51740",
"created_at": "2022-09-04T14:38:16.082579Z",
"updated_at": "2022-09-04T14:38:16.082618Z",
"structure_string": "Yb4 Mg4 Ni4 H16\n1.0\n6.589115 -0.000000 0.000000\n0.000000 6.589115 -0.000000\n-0.000000 -0.000000 6.589115\nYb Mg Ni H\n4 4 4 16\ndirect\n0.155932 0.655932 0.844067 Yb\n0.655932 0.844067 0.155932 Yb\n0.844067 0.155932 0.655932 Yb\n0.344068 0.344068 0.344068 Yb\n0.841074 0.341075 0.158925 Mg\n0.341075 0.158925 0.841074 Mg\n0.158925 0.841074 0.341075 Mg\n0.658925 0.658925 0.658925 Mg\n0.044045 0.044045 0.044045 Ni\n0.544044 0.455955 0.955955 Ni\n0.955955 0.544044 0.455955 Ni\n0.455955 0.955955 0.544044 Ni\n0.234788 0.057219 0.562642 H\n0.557219 0.937357 0.765211 H\n0.062642 0.265212 0.942780 H\n0.734788 0.442780 0.437357 H\n0.942780 0.062642 0.265212 H\n0.437357 0.734788 0.442780 H\n0.765211 0.557219 0.937357 H\n0.095028 0.404972 0.595028 H\n0.937357 0.765211 0.557219 H\n0.265212 0.942780 0.062642 H\n0.904971 0.904971 0.904971 H\n0.404972 0.595028 0.095028 H\n0.562642 0.234788 0.057219 H\n0.595028 0.095028 0.404972 H\n0.442780 0.437357 0.734788 H\n0.057219 0.562642 0.234788 H\n",
"nsites": 28,
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"Ni",
"H"
],
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"density": 6.03835096193629,
"density_atomic": 0.09787612552143544,
"volume": 286.075892878165,
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"formula_full": "Yb4 Mg4 Ni4 H16",
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"formula_anonymous": "ABCD4",
"energy_above_hull": 1.508331735714286,
"spacegroup": 198
},
{
"id": "jvasp-26125",
"created_at": "2022-09-04T14:38:35.353133Z",
"updated_at": "2022-09-04T14:38:35.353156Z",
"structure_string": "Yb4 Mg4 Ge4\n1.0\n4.398347 0.000000 0.000000\n-0.000000 7.402737 0.000000\n0.000000 0.000000 8.257032\nYb Mg Ge\n4 4 4\ndirect\n0.750001 0.978861 0.679341 Yb\n0.250000 0.021139 0.320659 Yb\n0.750001 0.478861 0.820659 Yb\n0.250000 0.521139 0.179341 Yb\n0.750001 0.856427 0.063010 Mg\n0.250000 0.143574 0.936990 Mg\n0.750001 0.356427 0.436990 Mg\n0.250000 0.643574 0.563009 Mg\n0.750001 0.735076 0.383957 Ge\n0.250000 0.264924 0.616043 Ge\n0.750001 0.235076 0.116043 Ge\n0.250000 0.764925 0.883956 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"Mg",
"Ge"
],
"chemical_system": "Ge-Mg-Yb",
"density": 6.67026284000115,
"density_atomic": 0.04463499276911598,
"volume": 268.8473606811714,
"volume_molar": 13.491972074804197,
"formula_full": "Yb4 Mg4 Ge4",
"formula_reduced": "YbMgGe",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-99351",
"created_at": "2022-09-04T14:36:37.529918Z",
"updated_at": "2022-09-04T14:36:37.529949Z",
"structure_string": "Yb4 Mg4 Fe3 H22\n1.0\n6.576510 -0.000000 0.000000\n0.000000 6.576510 0.000000\n-0.000000 -0.000000 6.576510\nYb Mg Fe H\n4 4 3 22\ndirect\n0.290453 0.290453 0.709547 Yb\n0.290453 0.709547 0.290453 Yb\n0.709547 0.290453 0.290453 Yb\n0.709547 0.709547 0.709547 Yb\n0.786611 0.786611 0.213389 Mg\n0.786611 0.213389 0.786611 Mg\n0.213389 0.786611 0.786611 Mg\n0.213389 0.213389 0.213389 Mg\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.240853 0.500000 0.000000 H\n0.626311 0.373689 0.626311 H\n0.626311 0.626311 0.373689 H\n0.260360 0.000000 0.000000 H\n0.000000 0.260360 0.000000 H\n0.000000 0.000000 0.739640 H\n0.739640 0.000000 0.000000 H\n0.000000 0.739640 0.000000 H\n0.000000 0.000000 0.260360 H\n0.240853 0.000000 0.500000 H\n0.759147 0.500000 0.000000 H\n0.000000 0.240853 0.500000 H\n0.500000 0.240853 0.000000 H\n0.000000 0.500000 0.759147 H\n0.373689 0.626311 0.626311 H\n0.500000 0.000000 0.240853 H\n0.000000 0.759147 0.500000 H\n0.759147 0.000000 0.500000 H\n0.500000 0.759147 0.000000 H\n0.000000 0.500000 0.240853 H\n0.500000 0.000000 0.759147 H\n0.373689 0.373689 0.373689 H\n",
"nsites": 33,
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"elements": [
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"H"
],
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"density": 5.715906498659808,
"density_atomic": 0.11601856390603356,
"volume": 284.4372390846654,
"volume_molar": 5.190669973192814,
"formula_full": "Yb4 Mg4 Fe3 H22",
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"spacegroup": 215
},
{
"id": "jvasp-21653",
"created_at": "2022-09-04T14:38:28.805669Z",
"updated_at": "2022-09-04T14:38:28.805704Z",
"structure_string": "Yb4 Mg4 Au4\n1.0\n4.308450 0.000000 0.000000\n-0.000000 7.319070 0.000000\n0.000000 0.000000 8.650345\nYb Mg Au\n4 4 4\ndirect\n0.750000 0.462095 0.825984 Yb\n0.250000 0.037905 0.325984 Yb\n0.750000 0.962095 0.674015 Yb\n0.250000 0.537905 0.174016 Yb\n0.250000 0.637070 0.560942 Mg\n0.250000 0.137070 0.939057 Mg\n0.750000 0.362930 0.439057 Mg\n0.750000 0.862929 0.060942 Mg\n0.250000 0.758900 0.870574 Au\n0.250000 0.258900 0.629425 Au\n0.750000 0.741100 0.370575 Au\n0.750000 0.241100 0.129425 Au\n",
"nsites": 12,
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],
"chemical_system": "Au-Mg-Yb",
"density": 9.601480879112714,
"density_atomic": 0.04399171157347948,
"volume": 272.77865695123876,
"volume_molar": 13.689262237367602,
"formula_full": "Yb4 Mg4 Au4",
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"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-51734",
"created_at": "2022-09-04T14:37:30.328605Z",
"updated_at": "2022-09-04T14:37:30.328626Z",
"structure_string": "Yb4 Mg3 H14\n1.0\n3.080552 -5.335673 0.000000\n3.080552 5.335673 0.000000\n0.000000 -0.000000 6.769413\nYb Mg H\n4 3 14\ndirect\n0.000000 0.000000 0.731118 Yb\n0.000000 0.000000 0.268881 Yb\n0.333333 0.666667 0.500000 Yb\n0.666667 0.333333 0.500000 Yb\n-0.000000 0.437297 0.000000 Mg\n0.562702 0.562702 0.000000 Mg\n0.437297 -0.000000 0.000000 Mg\n0.769988 -0.000000 0.000000 H\n0.230012 0.230012 0.000000 H\n-0.000000 0.769988 0.000000 H\n0.735136 -0.000000 0.500000 H\n0.264863 0.264863 0.500000 H\n-0.000000 0.735136 0.500000 H\n0.999999 0.386751 0.278508 H\n0.613248 0.613248 0.278508 H\n0.333333 0.666667 0.000000 H\n0.386751 0.999999 0.721492 H\n0.613248 0.613248 0.721492 H\n0.999999 0.386751 0.721492 H\n0.386751 0.999999 0.278508 H\n0.666667 0.333333 0.000000 H\n",
"nsites": 21,
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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",
"nsites": 10,
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],
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"density": 6.149494687182783,
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"volume": 230.36458705101282,
"volume_molar": 13.872879693404725,
"formula_full": "Yb4 Mg2 Si4",
"formula_reduced": "Yb2MgSi2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.72908553,
"spacegroup": 127
},
{
"id": "jvasp-58393",
"created_at": "2022-09-04T14:37:33.678092Z",
"updated_at": "2022-09-04T14:37:33.678113Z",
"structure_string": "Yb4 Mg2 S8\n1.0\n6.826523 -0.000000 3.941294\n2.275508 6.436107 3.941294\n0.000000 0.000000 7.882590\nYb Mg S\n4 2 8\ndirect\n0.500000 0.500000 0.499999 Yb\n0.500000 -0.000000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.500000 -0.000001 Yb\n0.875000 0.875000 0.874999 Mg\n0.125000 0.125000 0.125000 Mg\n0.252081 0.252081 0.743755 S\n0.747918 0.747919 0.747918 S\n0.747918 0.747919 0.256244 S\n0.252081 0.743755 0.252081 S\n0.252081 0.252081 0.252081 S\n0.256245 0.747919 0.747918 S\n0.747918 0.256245 0.747918 S\n0.743755 0.252081 0.252081 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-S-Yb",
"density": 4.781661298927871,
"density_atomic": 0.04042372066924869,
"volume": 346.3313066738595,
"volume_molar": 14.89754198846221,
"formula_full": "Yb4 Mg2 S8",
"formula_reduced": "Yb2MgS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-102135",
"created_at": "2022-09-04T14:36:43.109056Z",
"updated_at": "2022-09-04T14:36:43.109071Z",
"structure_string": "Yb4 Mg2\n1.0\n9.281897 0.040467 -0.000000\n-8.557245 3.595665 0.000000\n-0.000000 -0.000000 5.786737\nYb Mg\n4 2\ndirect\n0.593299 0.406703 0.750000 Yb\n0.280356 0.719646 0.750000 Yb\n0.406703 0.593299 0.250000 Yb\n0.719646 0.280356 0.250000 Yb\n0.937844 0.062158 0.750000 Mg\n0.062158 0.937844 0.250000 Mg\n",
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],
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"formula_full": "Yb4 Mg2",
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"formula_anonymous": "AB2",
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"spacegroup": 63
}
]
}