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{
"id": "jvasp-100702",
"created_at": "2022-09-04T14:36:39.794728Z",
"updated_at": "2022-09-04T14:36:39.794753Z",
"structure_string": "Dy2 Sb1 O2\n1.0\n3.693730 -0.012423 -6.127191\n-0.296298 3.681848 -6.127191\n0.011502 0.012423 7.154437\nDy Sb O\n2 1 2\ndirect\n0.335119 0.335120 0.000000 Dy\n0.664880 0.664882 0.000001 Dy\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 O\n0.249999 0.750000 0.500000 O\n",
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"elements": [
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"formula_full": "Dy2 Sb1 O2",
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{
"id": "jvasp-99882",
"created_at": "2022-09-04T14:36:36.715159Z",
"updated_at": "2022-09-04T14:36:36.715177Z",
"structure_string": "Er1 P2 Pd2\n1.0\n3.818429 -0.018383 -4.261613\n-0.572119 3.775371 -4.261613\n0.015884 0.018383 5.722019\nEr P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.389156 0.389156 0.000001 P\n0.610845 0.610845 0.000001 P\n0.750000 0.250000 0.500000 Pd\n0.249999 0.750000 0.500000 Pd\n",
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{
"id": "jvasp-101473",
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"updated_at": "2022-09-04T14:36:36.994032Z",
"structure_string": "Mg1 Al2 Sb2\n1.0\n4.746704 -0.000000 0.000000\n-2.373352 4.110766 -0.000000\n0.000000 -0.000000 6.643250\nMg Al Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.345700 Al\n0.333333 0.666668 0.654300 Al\n0.666667 0.333333 0.770928 Sb\n0.333333 0.666668 0.229072 Sb\n",
"nsites": 5,
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"elements": [
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"Al",
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],
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"volume": 129.62700963295256,
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"formula_full": "Mg1 Al2 Sb2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-2871",
"created_at": "2022-09-04T14:36:32.866162Z",
"updated_at": "2022-09-04T14:36:32.866182Z",
"structure_string": "Ca2 Zn1 N2\n1.0\n3.448390 0.000000 -0.939307\n-0.255858 3.438884 -0.939307\n-0.002687 -0.002894 6.789661\nCa Zn N\n2 1 2\ndirect\n0.663450 0.663450 0.326901 Ca\n0.336549 0.336550 0.673098 Ca\n0.000000 0.000000 0.000000 Zn\n0.853517 0.853518 0.707036 N\n0.146482 0.146482 0.292963 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Zn",
"N"
],
"chemical_system": "Ca-N-Zn",
"density": 3.5806669298107803,
"density_atomic": 0.062113950449622105,
"volume": 80.49721461614779,
"volume_molar": 9.695311144127427,
"formula_full": "Ca2 Zn1 N2",
"formula_reduced": "Ca2ZnN2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-2682",
"created_at": "2022-09-04T14:36:39.800592Z",
"updated_at": "2022-09-04T14:36:39.800610Z",
"structure_string": "K2 Pt1 S2\n1.0\n3.484609 -0.000000 1.065196\n1.270735 5.638693 2.075258\n0.027806 0.011715 6.141288\nK Pt S\n2 1 2\ndirect\n0.806275 0.693726 0.693728 K\n0.193728 0.306273 0.306273 K\n0.000000 0.000000 0.000000 Pt\n0.500002 0.780451 0.219549 S\n0.500002 0.219548 0.780452 S\n",
"nsites": 5,
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"elements": [
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"Pt",
"S"
],
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"density": 4.652277395943349,
"density_atomic": 0.04151717424203488,
"volume": 120.4320884376965,
"volume_molar": 14.50517977185154,
"formula_full": "K2 Pt1 S2",
"formula_reduced": "K2PtS2",
"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-8529",
"created_at": "2022-09-04T14:36:32.245285Z",
"updated_at": "2022-09-04T14:36:32.245309Z",
"structure_string": "U1 Si2 Cu2\n1.0\n3.716803 0.000000 -1.382413\n-0.514169 3.681066 -1.382413\n0.036142 0.041542 5.784941\nU Si Cu\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.616794 0.616795 0.233589 Si\n0.383205 0.383206 0.766411 Si\n0.249999 0.750000 0.500000 Cu\n0.749999 0.250000 0.500000 Cu\n",
"nsites": 5,
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"elements": [
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"Cu"
],
"chemical_system": "Cu-Si-U",
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"density_atomic": 0.06283358022832072,
"volume": 79.57528413678345,
"volume_molar": 9.5842712417741,
"formula_full": "U1 Si2 Cu2",
"formula_reduced": "U(CuSi)2",
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"spacegroup": 139
},
{
"id": "jvasp-93278",
"created_at": "2022-09-04T14:36:19.317240Z",
"updated_at": "2022-09-04T14:36:19.317272Z",
"structure_string": "Ho1 Co2 B2\n1.0\n3.335535 -0.000026 -1.195496\n-0.428522 3.307899 -1.195500\n0.007114 0.008090 5.270599\nHo Co B\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.249999 0.750002 0.500000 Co\n0.750002 0.249997 0.499999 Co\n0.351880 0.351880 0.703725 B\n0.648121 0.648119 0.296274 B\n",
"nsites": 5,
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"elements": [
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"Co",
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],
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"density": 8.682833178600971,
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"volume": 58.21822787115035,
"volume_molar": 7.011967260756451,
"formula_full": "Ho1 Co2 B2",
"formula_reduced": "Ho(CoB)2",
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"energy_above_hull": 3.483680506666668,
"spacegroup": 139
},
{
"id": "jvasp-16707",
"created_at": "2022-09-04T14:38:02.791459Z",
"updated_at": "2022-09-04T14:38:02.791480Z",
"structure_string": "Er1 P2 Ru2\n1.0\n3.778795 0.000000 -1.478110\n-0.578176 3.734300 -1.478110\n-0.007797 -0.009098 5.549372\nEr P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.623820 0.623821 0.247641 P\n0.376177 0.376178 0.752358 P\n0.749998 0.250000 0.499999 Ru\n0.249999 0.750000 0.499999 Ru\n",
"nsites": 5,
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"elements": [
"Er",
"P",
"Ru"
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"chemical_system": "Er-P-Ru",
"density": 9.158682904331354,
"density_atomic": 0.06393337441748966,
"volume": 78.20641481160733,
"volume_molar": 9.419400766608964,
"formula_full": "Er1 P2 Ru2",
"formula_reduced": "Er(PRu)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-37309",
"created_at": "2022-09-04T14:37:44.315696Z",
"updated_at": "2022-09-04T14:37:44.315749Z",
"structure_string": "Sr1 Ge2 Ir2\n1.0\n-0.000000 -4.235783 0.000000\n-4.235783 -0.000000 0.000000\n2.117892 2.117892 -5.418186\nSr Ge Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.629769 0.629769 0.259537 Ge\n0.370232 0.370232 0.740465 Ge\n0.750000 0.250000 0.500000 Ir\n0.250000 0.750000 0.500000 Ir\n",
"nsites": 5,
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"elements": [
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"Ge",
"Ir"
],
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"density": 10.545033852623847,
"density_atomic": 0.05143380908990224,
"volume": 97.21232178741408,
"volume_molar": 11.708525708204448,
"formula_full": "Sr1 Ge2 Ir2",
"formula_reduced": "Sr(GeIr)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.056696082,
"spacegroup": 139
},
{
"id": "jvasp-108011",
"created_at": "2022-09-04T14:37:53.878472Z",
"updated_at": "2022-09-04T14:37:53.878496Z",
"structure_string": "Pr2 P4 Pt4\n1.0\n4.225984 -0.007052 -9.253404\n-0.206400 4.220947 -9.253404\n0.006727 0.007052 10.172727\nPr P Pt\n2 4 4\ndirect\n0.375004 0.375004 0.000000 Pr\n0.624995 0.624997 0.000001 Pr\n0.070196 0.070196 0.000000 P\n0.929803 0.929805 0.000001 P\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500001 P\n0.193304 0.193304 0.000000 Pt\n0.806695 0.806697 0.000001 Pt\n0.500000 -0.000000 0.500000 Pt\n0.000000 0.500000 0.500001 Pt\n",
"nsites": 10,
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"elements": [
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],
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"density": 10.821583677829118,
"density_atomic": 0.0549465038077302,
"volume": 181.99520091382303,
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"formula_full": "Pr2 P4 Pt4",
"formula_reduced": "Pr(PPt)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.55140873,
"spacegroup": 139
},
{
"id": "jvasp-35267",
"created_at": "2022-09-04T14:38:03.020727Z",
"updated_at": "2022-09-04T14:38:03.020751Z",
"structure_string": "Na8 Zn4 S8\n1.0\n0.000000 6.853022 0.031372\n7.055452 0.000000 0.000000\n0.000000 -0.529329 -8.799031\nNa Zn S\n8 4 8\ndirect\n0.546607 0.674967 0.678225 Na\n0.953392 0.174967 0.321775 Na\n0.453392 0.325033 0.321775 Na\n0.046607 0.825033 0.678225 Na\n0.512219 0.764262 0.052873 Na\n0.987781 0.264263 0.947127 Na\n0.487781 0.235737 0.947127 Na\n0.012219 0.735737 0.052873 Na\n0.344237 0.903463 0.370420 Zn\n0.155762 0.403463 0.629580 Zn\n0.655762 0.096536 0.629580 Zn\n0.844237 0.596536 0.370420 Zn\n0.302624 0.106654 0.591571 S\n0.197375 0.606654 0.408429 S\n0.697375 0.893346 0.408430 S\n0.802624 0.393346 0.591571 S\n0.246252 0.044452 0.143656 S\n0.253748 0.544452 0.856344 S\n0.753748 0.955547 0.856344 S\n0.746252 0.455547 0.143657 S\n",
"nsites": 20,
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"elements": [
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"density": 2.74100536206762,
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"volume": 425.3262605390385,
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"formula_full": "Na8 Zn4 S8",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-46084",
"created_at": "2022-09-04T14:38:03.654707Z",
"updated_at": "2022-09-04T14:38:03.654730Z",
"structure_string": "Dy2 Se1 O2\n1.0\n-1.909131 1.909131 6.028078\n1.909131 -1.909131 6.028078\n1.909131 1.909131 -6.028078\nDy Se O\n2 1 2\ndirect\n0.344599 0.344599 0.000000 Dy\n0.655401 0.655401 0.000000 Dy\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"volume": 87.88410086720867,
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"formula_full": "Dy2 Se1 O2",
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"spacegroup": 139
}
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}