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{
"id": "jvasp-15748",
"created_at": "2022-09-04T14:36:10.220065Z",
"updated_at": "2022-09-04T14:36:10.220095Z",
"structure_string": "Sm1 Al2 Si2\n1.0\n2.118352 -3.669093 0.000000\n2.118352 3.669093 -0.000000\n0.000000 0.000000 6.739725\nSm Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.643473 Al\n0.333333 0.666667 0.356526 Al\n0.666667 0.333333 0.264949 Si\n0.333333 0.666667 0.735050 Si\n",
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{
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"structure_string": "Eu1 As2 Rh2\n1.0\n3.915544 0.000065 -1.324748\n-0.446671 3.890862 -1.321802\n-0.129508 -0.150232 6.063177\nEu As Rh\n1 2 2\ndirect\n0.000801 0.001788 0.001007 Eu\n0.621216 0.622107 0.241661 As\n0.380388 0.381343 0.760303 As\n0.250787 0.751705 0.500955 Rh\n0.750820 0.251762 0.501016 Rh\n",
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{
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"structure_string": "Np4 In2 Pt4\n1.0\n3.698937 0.000054 0.000014\n0.000106 7.768447 0.000469\n0.000033 0.000286 7.768802\nNp In Pt\n4 2 4\ndirect\n0.500006 0.831157 0.331168 Np\n0.500002 0.668837 0.831148 Np\n0.499999 0.331164 0.168832 Np\n0.499995 0.168829 0.668853 Np\n0.000000 -0.000004 0.000016 In\n0.000000 0.499985 0.499991 In\n0.000001 0.133193 0.366827 Pt\n-0.000003 0.633192 0.133168 Pt\n0.000003 0.366825 0.866810 Pt\n-0.000001 0.866825 0.633185 Pt\n",
"nsites": 10,
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"elements": [
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],
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"density": 14.564325646792662,
"density_atomic": 0.04479554311796778,
"volume": 223.2364941678525,
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"formula_full": "Np4 In2 Pt4",
"formula_reduced": "Np2InPt2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.918150554,
"spacegroup": 127
},
{
"id": "jvasp-15603",
"created_at": "2022-09-04T14:36:21.391890Z",
"updated_at": "2022-09-04T14:36:21.391907Z",
"structure_string": "Ce1 Ge2 Rh2\n1.0\n3.906600 -0.000000 -1.445184\n-0.534623 3.869845 -1.445184\n-0.002228 -0.002558 5.996697\nCe Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.621899 0.621898 0.243798 Ge\n0.378101 0.378101 0.756204 Ge\n0.250000 0.749999 0.500001 Rh\n0.750000 0.249999 0.500001 Rh\n",
"nsites": 5,
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"elements": [
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"Ge",
"Rh"
],
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"density": 9.000101094258005,
"density_atomic": 0.05517009698821683,
"volume": 90.62880569283564,
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"formula_full": "Ce1 Ge2 Rh2",
"formula_reduced": "Ce(GeRh)2",
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"spacegroup": 139
},
{
"id": "jvasp-68617",
"created_at": "2022-09-04T14:36:18.440112Z",
"updated_at": "2022-09-04T14:36:18.440136Z",
"structure_string": "Zr1 Be2 Ir2\n1.0\n-2.027023 2.027023 4.221325\n2.027023 -2.027023 4.221325\n2.027023 2.027023 -4.221325\nZr Be Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.631485 0.631485 0.000000 Be\n0.368514 0.368514 0.000000 Be\n0.749999 0.250000 0.499999 Ir\n0.250000 0.749999 0.499999 Ir\n",
"nsites": 5,
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"elements": [
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"Be",
"Ir"
],
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"density": 11.816002558063479,
"density_atomic": 0.0720682323683016,
"volume": 69.37869621177491,
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"formula_full": "Zr1 Be2 Ir2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-99409",
"created_at": "2022-09-04T14:36:36.280458Z",
"updated_at": "2022-09-04T14:36:36.280469Z",
"structure_string": "Ba4 Ca2 N4\n1.0\n3.649375 -0.000000 0.000000\n0.000000 5.945102 0.000000\n-0.000000 -0.000000 11.294711\nBa Ca N\n4 2 4\ndirect\n0.228611 0.250000 0.931976 Ba\n0.228611 0.250000 0.568024 Ba\n0.771390 0.750000 0.068024 Ba\n0.771390 0.750000 0.431976 Ba\n0.224690 0.250000 0.250000 Ca\n0.775312 0.750000 0.750000 Ca\n0.710407 0.250000 0.403112 N\n0.710407 0.250000 0.096888 N\n0.289595 0.750000 0.596888 N\n0.289595 0.750000 0.903112 N\n",
"nsites": 10,
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"elements": [
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"Ca",
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],
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"density": 4.645129244173577,
"density_atomic": 0.040808165720783975,
"volume": 245.0489950570581,
"volume_molar": 14.757195413301483,
"formula_full": "Ba4 Ca2 N4",
"formula_reduced": "Ba2CaN2",
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"energy_above_hull": 1.882243772,
"spacegroup": 59
},
{
"id": "jvasp-15749",
"created_at": "2022-09-04T14:36:18.430476Z",
"updated_at": "2022-09-04T14:36:18.430507Z",
"structure_string": "Dy1 Al2 Si2\n1.0\n2.109766 -3.654222 -0.000000\n2.109766 3.654222 0.000000\n0.000000 0.000000 6.579393\nDy Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.666668 0.333334 0.646239 Al\n0.333334 0.666668 0.353761 Al\n0.666668 0.333334 0.259006 Si\n0.333334 0.666668 0.740993 Si\n",
"nsites": 5,
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"elements": [
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"Al",
"Si"
],
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"density": 4.462561298522478,
"density_atomic": 0.04928615779641409,
"volume": 101.4483624520592,
"volume_molar": 12.218726371155986,
"formula_full": "Dy1 Al2 Si2",
"formula_reduced": "Dy(AlSi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-92384",
"created_at": "2022-09-04T14:36:10.348307Z",
"updated_at": "2022-09-04T14:36:10.348331Z",
"structure_string": "Ca1 Si2 Ni2\n1.0\n3.745401 0.000000 -1.423962\n-0.541375 3.706069 -1.423962\n-0.015801 -0.018277 5.596124\nCa Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.630142 0.630141 0.260281 Si\n0.369859 0.369859 0.739719 Si\n0.250001 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
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"elements": [
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"Si",
"Ni"
],
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"density": 4.578416725055423,
"density_atomic": 0.06453007872685718,
"volume": 77.48324655179785,
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"formula_full": "Ca1 Si2 Ni2",
"formula_reduced": "Ca(SiNi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-92661",
"created_at": "2022-09-04T14:36:18.558002Z",
"updated_at": "2022-09-04T14:36:18.558032Z",
"structure_string": "Dy2 Bi1 O2\n1.0\n3.874551 -0.000000 -0.000000\n-0.000000 3.874551 -0.000000\n-1.937275 -1.937275 6.722912\nDy Bi O\n2 1 2\ndirect\n0.667311 0.667311 0.334623 Dy\n0.332687 0.332687 0.665377 Dy\n0.000000 0.000000 0.000000 Bi\n0.249999 0.749999 0.500000 O\n0.749999 0.249999 0.500000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
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"volume": 100.92533280231378,
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"formula_full": "Dy2 Bi1 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-15441",
"created_at": "2022-09-04T14:36:19.599608Z",
"updated_at": "2022-09-04T14:36:19.599633Z",
"structure_string": "Ca1 Ni2 As2\n1.0\n3.823665 0.000000 -1.448683\n-0.548867 3.784066 -1.448683\n0.008271 0.009557 5.792276\nCa Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.249999 0.750001 0.500001 Ni\n0.749999 0.250001 0.500001 Ni\n0.368862 0.368863 0.737727 As\n0.631136 0.631138 0.262275 As\n",
"nsites": 5,
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"elements": [
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"formula_full": "Ca1 Ni2 As2",
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"spacegroup": 139
},
{
"id": "jvasp-87286",
"created_at": "2022-09-04T14:36:20.271177Z",
"updated_at": "2022-09-04T14:36:20.271192Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.361801 0.000000 -0.892206\n0.000000 7.898165 0.000000\n0.043184 0.000000 6.792202\nBa H O\n8 16 16\ndirect\n0.895134 0.144799 0.251644 Ba\n0.395134 0.355201 0.751645 Ba\n0.104865 0.855200 0.748355 Ba\n0.604865 0.644799 0.248355 Ba\n0.317925 0.050262 0.281608 Ba\n0.817925 0.449738 0.781608 Ba\n0.682074 0.949737 0.718391 Ba\n0.182074 0.550262 0.218391 Ba\n0.092656 0.238532 0.555485 H\n0.592656 0.261468 0.055485 H\n0.907343 0.761467 0.444514 H\n0.407343 0.738532 0.944514 H\n0.120476 0.274128 0.936538 H\n0.379523 0.774127 0.563461 H\n0.879523 0.725872 0.063461 H\n0.620476 0.225872 0.436538 H\n0.977026 0.148812 0.780831 H\n0.522973 0.648811 0.719168 H\n0.022974 0.851188 0.219168 H\n0.882459 0.539986 0.313275 H\n0.382459 0.960014 0.813275 H\n0.117540 0.460014 0.686724 H\n0.617540 0.039986 0.186724 H\n0.477026 0.351188 0.280831 H\n0.841096 0.702166 0.525720 O\n0.341097 0.797833 0.025721 O\n0.605576 0.339923 0.490605 O\n0.105576 0.160077 -0.009395 O\n0.394424 0.660076 0.509395 O\n0.894424 0.839923 0.009394 O\n0.417276 0.361556 0.152360 O\n0.880615 0.494090 0.177807 O\n0.582723 0.638444 0.847639 O\n0.082724 0.861555 0.347640 O\n0.380615 0.005910 0.677808 O\n0.119384 0.505909 0.822192 O\n0.619384 0.994090 0.322192 O\n0.658903 0.202167 0.974279 O\n0.917276 0.138444 0.652359 O\n0.158903 0.297833 0.474279 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.5294225163947095,
"density_atomic": 0.07959773700324589,
"volume": 502.52684945514034,
"volume_molar": 7.565718557745461,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 14
},
{
"id": "jvasp-13020",
"created_at": "2022-09-04T14:36:36.357904Z",
"updated_at": "2022-09-04T14:36:36.357926Z",
"structure_string": "Cu4 Pb2 O4\n1.0\n5.161516 -0.046815 -2.807310\n-1.617962 4.901596 -2.807310\n0.022132 0.030321 6.105979\nCu Pb O\n4 2 4\ndirect\n0.500001 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n-0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.377621 0.622381 0.250001 Pb\n0.622380 0.377621 0.750001 Pb\n0.006193 0.646580 0.290877 O\n0.353422 0.993809 0.209124 O\n0.993809 0.353422 0.709124 O\n0.646580 0.006193 0.790877 O\n",
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],
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"density_atomic": 0.06455725512404553,
"volume": 154.90125750831865,
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"formula_full": "Cu4 Pb2 O4",
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"spacegroup": 15
}
]
}