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{
"id": "jvasp-90165",
"created_at": "2022-09-04T14:36:03.172256Z",
"updated_at": "2022-09-04T14:36:03.172283Z",
"structure_string": "Ce2 Mn2 Se2 O3\n1.0\n4.020832 0.000000 0.000000\n0.000000 4.020832 0.000000\n-2.010415 -2.010415 9.343004\nCe Mn Se O\n2 2 2 3\ndirect\n0.315256 0.315256 0.630513 Ce\n0.684742 0.684742 0.369486 Ce\n-0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.896257 0.896257 0.792516 Se\n0.103741 0.103741 0.207483 Se\n0.749999 0.249999 0.500000 O\n0.249999 0.749999 0.500000 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Ce2 Mn2 Se2 O3",
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{
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"updated_at": "2022-09-04T14:38:36.978663Z",
"structure_string": "Ce2 Mn1 Se2 O2\n1.0\n4.012329 -0.000000 0.000000\n0.000000 4.012329 0.000000\n-0.000000 -0.000000 7.811134\nCe Mn Se O\n2 1 2 2\ndirect\n0.500000 0.000000 0.343199 Ce\n-0.000000 0.500000 0.656801 Ce\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.854327 Se\n-0.000000 0.500000 0.145673 Se\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
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"spacegroup": 115
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{
"id": "jvasp-111095",
"created_at": "2022-09-04T14:38:37.990251Z",
"updated_at": "2022-09-04T14:38:37.990276Z",
"structure_string": "Ce2 Mn3 Si4 Pd1\n1.0\n4.038578 -0.000000 0.000000\n0.000000 4.038578 0.000000\n-0.000000 -0.000000 10.091934\nCe Mn Si Pd\n2 3 4 1\ndirect\n0.500000 0.000000 0.745064 Ce\n-0.000000 0.500000 0.254935 Ce\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 0.873169 Si\n0.500000 0.000000 0.377286 Si\n0.500000 0.000000 0.126830 Si\n-0.000000 0.500000 0.622714 Si\n0.500000 0.500000 -0.000000 Pd\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ce-Mn-Pd-Si",
"density": 6.696691861331307,
"density_atomic": 0.060753128657002935,
"volume": 164.60057648154245,
"volume_molar": 9.912478407489942,
"formula_full": "Ce2 Mn3 Si4 Pd1",
"formula_reduced": "Ce2Mn3Si4Pd",
"formula_anonymous": "AB2C3D4",
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"spacegroup": 115
},
{
"id": "jvasp-100664",
"created_at": "2022-09-04T14:36:39.932862Z",
"updated_at": "2022-09-04T14:36:39.932884Z",
"structure_string": "Ce1 Mn1 Si2 Pd1\n1.0\n3.838101 0.007328 -4.298434\n-0.553146 3.798039 -4.298434\n-0.006326 -0.007328 5.762597\nCe Mn Si Pd\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.749999 0.250000 0.500001 Mn\n0.625024 0.625026 1.000000 Si\n0.374973 0.374974 0.000000 Si\n0.249999 0.750000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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"Pd"
],
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"density": 7.088199982409083,
"density_atomic": 0.0596766803295827,
"volume": 83.78482134706509,
"volume_molar": 10.091279754069575,
"formula_full": "Ce1 Mn1 Si2 Pd1",
"formula_reduced": "CeMnSi2Pd",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.929713128275862,
"spacegroup": 119
},
{
"id": "jvasp-100418",
"created_at": "2022-09-04T14:36:39.841728Z",
"updated_at": "2022-09-04T14:36:39.841754Z",
"structure_string": "Ce1 Nd1 Al2 O6\n1.0\n4.635035 0.013171 2.660728\n-1.502084 4.384914 2.660728\n0.009585 0.013456 5.342186\nCe Nd Al O\n1 1 2 6\ndirect\n0.751859 0.751857 0.498167 Ce\n0.246063 0.246063 0.503808 Nd\n0.999698 0.500061 0.000116 Al\n0.500063 0.999696 0.000116 Al\n0.220823 0.781450 0.997912 O\n0.781450 0.220824 0.997912 O\n0.221964 0.780236 0.499831 O\n0.780236 0.221964 0.499831 O\n0.692292 0.692290 0.056526 O\n0.305556 0.305557 0.945787 O\n",
"nsites": 10,
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"elements": [
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"Nd",
"Al",
"O"
],
"chemical_system": "Al-Ce-Nd-O",
"density": 6.656199605908526,
"density_atomic": 0.09229324876749409,
"volume": 108.3502870853759,
"volume_molar": 6.5250068021454375,
"formula_full": "Ce1 Nd1 Al2 O6",
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"spacegroup": 44
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{
"id": "jvasp-91527",
"created_at": "2022-09-04T14:36:05.695932Z",
"updated_at": "2022-09-04T14:36:05.695957Z",
"structure_string": "Ce2 Ni2 As2 O2\n1.0\n3.989913 -0.000000 -0.000000\n0.000000 3.989913 0.000000\n-0.000000 -0.000000 7.978131\nCe Ni As O\n2 2 2 2\ndirect\n0.749999 0.749999 0.845719 Ce\n0.250000 0.250000 0.154281 Ce\n0.749999 0.250000 0.500000 Ni\n0.250000 0.749999 0.500000 Ni\n0.749999 0.749999 0.341821 As\n0.250000 0.250000 0.658179 As\n0.749999 0.250000 0.000000 O\n0.250000 0.749999 0.000000 O\n",
"nsites": 8,
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"elements": [
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"As",
"O"
],
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"volume": 127.00710449625842,
"volume_molar": 9.560683259956214,
"formula_full": "Ce2 Ni2 As2 O2",
"formula_reduced": "CeNiAsO",
"formula_anonymous": "ABCD",
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"spacegroup": 129
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{
"id": "jvasp-16347",
"created_at": "2022-09-04T14:38:27.332554Z",
"updated_at": "2022-09-04T14:38:27.332573Z",
"structure_string": "Ce1 Ni2 B2 C1\n1.0\n3.455544 -0.000000 -1.158052\n-0.388097 3.433681 -1.158052\n-0.013194 -0.014769 5.695202\nCe Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.353313 0.353312 0.706624 B\n0.646687 0.646687 0.293376 B\n0.499999 0.500000 0.000000 C\n",
"nsites": 6,
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"elements": [
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"B",
"C"
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"density": 7.166697900169382,
"density_atomic": 0.08894593112993343,
"volume": 67.45671132763924,
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"formula_full": "Ce1 Ni2 B2 C1",
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"energy_above_hull": 3.4710925777777777,
"spacegroup": 139
},
{
"id": "jvasp-23535",
"created_at": "2022-09-04T14:37:39.330345Z",
"updated_at": "2022-09-04T14:37:39.330369Z",
"structure_string": "Ce3 Ni2 B2 N3\n1.0\n3.526872 0.000000 -0.613309\n-0.106652 3.525259 -0.613309\n-0.006854 -0.007065 10.407994\nCe Ni B N\n3 2 2 3\ndirect\n0.626516 0.626515 0.253031 Ce\n0.373485 0.373484 0.746968 Ce\n0.000000 0.000000 0.000000 Ce\n0.250001 0.750000 0.500000 Ni\n0.750000 0.249999 0.500000 Ni\n0.808549 0.808548 0.617096 B\n0.191452 0.191451 0.382904 B\n0.880971 0.880969 0.761940 N\n0.500000 0.500000 -0.000000 N\n0.119030 0.119030 0.238060 N\n",
"nsites": 10,
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"density": 7.718815550438544,
"density_atomic": 0.07729560906194036,
"volume": 129.3734549912992,
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"formula_full": "Ce3 Ni2 B2 N3",
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"formula_anonymous": "A2B2C3D3",
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"spacegroup": 139
},
{
"id": "jvasp-85688",
"created_at": "2022-09-04T14:36:20.806531Z",
"updated_at": "2022-09-04T14:36:20.806561Z",
"structure_string": "Ce4 Ni4 Sn4 H4\n1.0\n7.269184 0.000000 0.000000\n0.000000 8.297821 0.000000\n0.000000 0.000000 4.352847\nCe Ni Sn H\n4 4 4 4\ndirect\n0.511304 0.192966 0.242753 Ce\n0.488697 0.807034 0.742753 Ce\n0.988696 0.692966 0.742753 Ce\n0.011303 0.307034 0.242753 Ce\n0.284485 0.603604 0.242745 Ni\n0.715515 0.396396 0.742745 Ni\n0.215515 0.103604 0.742745 Ni\n0.784484 0.896396 0.242745 Ni\n0.170885 0.926299 0.242749 Sn\n0.829115 0.073701 0.742750 Sn\n0.329115 0.426299 0.742750 Sn\n0.670884 0.573701 0.242749 Sn\n0.943005 0.420006 0.742754 H\n0.056995 0.579994 0.242754 H\n0.556995 0.920005 0.242754 H\n0.443005 0.079994 0.742754 H\n",
"nsites": 16,
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"elements": [
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"density": 8.058100459489554,
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"volume": 262.55671271871245,
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"formula_full": "Ce4 Ni4 Sn4 H4",
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{
"id": "jvasp-112696",
"created_at": "2022-09-04T14:38:41.851341Z",
"updated_at": "2022-09-04T14:38:41.851393Z",
"structure_string": "Ce4 Ni2 Sn4 Pt2\n1.0\n4.590813 0.000000 0.000000\n0.000000 7.391491 0.000000\n0.000000 -0.000000 7.907453\nCe Ni Sn Pt\n4 2 4 2\ndirect\n0.500000 0.481703 0.550737 Ce\n0.500000 0.981703 0.449263 Ce\n-0.000000 0.510949 0.950293 Ce\n-0.000000 0.010949 0.049707 Ce\n-0.000000 0.798700 0.663617 Ni\n-0.000000 0.298700 0.336382 Ni\n0.500000 0.311375 0.175952 Sn\n0.500000 0.811375 0.824047 Sn\n-0.000000 0.676841 0.347590 Sn\n-0.000000 0.176841 0.652410 Sn\n0.500000 0.220431 0.838963 Pt\n0.500000 0.720431 0.161037 Pt\n",
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"formula_full": "Ce4 Ni2 Sn4 Pt2",
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"spacegroup": 26
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{
"id": "jvasp-29310",
"created_at": "2022-09-04T14:38:01.799865Z",
"updated_at": "2022-09-04T14:38:01.799891Z",
"structure_string": "Ce2 P6 H16 O14\n1.0\n7.074609 0.022088 -0.989754\n-2.449452 6.984078 -2.724684\n0.012596 0.081718 8.776429\nCe P H O\n2 6 16 14\ndirect\n0.346347 0.185831 0.128651 Ce\n0.653654 0.814170 0.871350 Ce\n0.850618 0.189939 0.274139 P\n0.149383 0.810062 0.725862 P\n0.033168 0.787061 0.205811 P\n0.966834 0.212940 0.794190 P\n0.466009 0.309818 0.591820 P\n0.533992 0.690183 0.408182 P\n0.848115 0.146159 0.418045 H\n0.151886 0.853842 0.581957 H\n0.047643 0.621988 0.231585 H\n0.952358 0.378013 0.768417 H\n0.044728 0.917264 0.367893 H\n0.955273 0.082737 0.632109 H\n0.727344 0.669443 0.414317 H\n0.553025 0.856288 0.372965 H\n0.272658 0.330558 0.585684 H\n0.135582 0.615281 0.668385 H\n0.685014 0.287880 0.967498 H\n0.314987 0.712121 0.032504 H\n0.446976 0.143713 0.627037 H\n0.864419 0.384720 0.331616 H\n0.327960 0.500820 0.949382 H\n0.672041 0.499181 0.050620 H\n0.627326 0.368827 0.049478 O\n0.495134 0.729792 0.581206 O\n0.381798 0.521832 0.263419 O\n0.618203 0.478169 0.736583 O\n0.172368 0.262742 0.906072 O\n0.827633 0.737259 0.093929 O\n0.782692 0.133514 0.849900 O\n0.217310 0.866487 0.150101 O\n0.347655 0.931937 0.855406 O\n0.652346 0.068064 0.144596 O\n0.964877 0.835826 0.785490 O\n0.035124 0.164175 0.214512 O\n0.372676 0.631174 0.950524 O\n0.504868 0.270209 0.418796 O\n",
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"elements": [
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"formula_full": "Ce2 P6 H16 O14",
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{
"id": "jvasp-18060",
"created_at": "2022-09-04T14:38:14.306193Z",
"updated_at": "2022-09-04T14:38:14.306220Z",
"structure_string": "Ce2 P2 Ru2 O2\n1.0\n4.021147 0.000000 0.000000\n0.000000 4.021147 0.000000\n0.000000 0.000000 7.956631\nCe P Ru O\n2 2 2 2\ndirect\n0.500000 0.000000 0.848235 Ce\n0.000000 0.500000 0.151765 Ce\n0.000000 0.500000 0.649853 P\n0.500000 0.000000 0.350147 P\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"density_atomic": 0.062181453557740025,
"volume": 128.65572517650162,
"volume_molar": 9.684786082409607,
"formula_full": "Ce2 P2 Ru2 O2",
"formula_reduced": "CePRuO",
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"spacegroup": 129
}
]
}