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{
"id": "jvasp-53615",
"created_at": "2022-09-04T14:36:48.592454Z",
"updated_at": "2022-09-04T14:36:48.592471Z",
"structure_string": "H2 C4 O4\n1.0\n4.857934 -0.050609 -1.354817\n-2.811809 3.961822 -1.354737\n0.026616 0.050931 5.043859\nH C O\n2 4 4\ndirect\n0.480284 0.025299 0.505583 H\n0.974329 0.477680 0.452009 H\n0.338285 0.562071 0.900356 C\n0.440472 0.346364 0.786836 C\n0.560657 0.661770 0.222425 C\n0.653607 0.441523 0.095132 C\n0.148224 0.635579 0.783804 O\n0.637369 0.850504 0.487873 O\n0.359942 0.151911 0.511854 O\n0.846928 0.358193 0.205121 O\n",
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{
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"structure_string": "Yb1 Cd2 As2\n1.0\n4.422933 0.000000 0.000000\n-2.211467 3.830372 0.000000\n-0.000000 -0.000000 7.126042\nYb Cd As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.333332 0.666666 0.635819 Cd\n0.666666 0.333333 0.364181 Cd\n0.333332 0.666666 0.228787 As\n0.666666 0.333333 0.771212 As\n",
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{
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"updated_at": "2022-09-04T14:36:49.943286Z",
"structure_string": "Pr1 Ge2 Pd2\n1.0\n4.049231 -0.018835 -4.362936\n-0.637598 3.998762 -4.362936\n0.016146 0.018835 5.952414\nPr Ge Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.377166 0.377166 -0.000001 Ge\n0.622833 0.622833 -0.000002 Ge\n0.750000 0.250000 0.499999 Pd\n0.250000 0.750000 0.499999 Pd\n",
"nsites": 5,
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"elements": [
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"density": 8.544804307282389,
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"volume": 96.97763440086773,
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"formula_full": "Pr1 Ge2 Pd2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-7916",
"created_at": "2022-09-04T14:36:44.041091Z",
"updated_at": "2022-09-04T14:36:44.041109Z",
"structure_string": "U1 Ge2 Pt2\n1.0\n4.076738 -0.000000 -1.645218\n-0.663948 4.022309 -1.645218\n-0.022639 -0.026683 5.817451\nU Ge Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.623177 0.623177 0.246353 Ge\n0.376823 0.376824 0.753647 Ge\n0.250000 0.750001 0.500000 Pt\n0.750000 0.250000 0.500000 Pt\n",
"nsites": 5,
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"elements": [
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],
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"density": 13.514751623038515,
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"volume": 95.03605112346737,
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"formula_full": "U1 Ge2 Pt2",
"formula_reduced": "U(GePt)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-15406",
"created_at": "2022-09-04T14:36:42.661702Z",
"updated_at": "2022-09-04T14:36:42.661723Z",
"structure_string": "Ho1 Cu2 Ge2\n1.0\n3.795404 0.000000 -1.378512\n-0.500683 3.762234 -1.378512\n-0.000308 -0.000351 5.913281\nHo Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.250000 0.749999 0.500000 Cu\n0.749999 0.250000 0.500000 Cu\n0.618473 0.618473 0.236948 Ge\n0.381526 0.381526 0.763052 Ge\n",
"nsites": 5,
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"elements": [
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"density": 8.600376319964855,
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"volume": 84.4332339957168,
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},
{
"id": "jvasp-102241",
"created_at": "2022-09-04T14:36:42.445418Z",
"updated_at": "2022-09-04T14:36:42.445441Z",
"structure_string": "Na2 Ti1 N2\n1.0\n3.131094 0.000117 0.000357\n-1.565646 2.711583 0.000192\n-0.001632 -0.001288 8.773121\nNa Ti N\n2 1 2\ndirect\n0.666678 0.333326 0.294196 Na\n0.333319 0.666673 0.705804 Na\n0.000000 0.000000 0.000000 Ti\n0.666639 0.333325 0.877090 N\n0.333359 0.666674 0.122910 N\n",
"nsites": 5,
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"spacegroup": 164
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{
"id": "jvasp-11068",
"created_at": "2022-09-04T14:37:14.109524Z",
"updated_at": "2022-09-04T14:37:14.109549Z",
"structure_string": "Ba2 Be4 N4\n1.0\n4.959632 0.000000 -2.774280\n-1.551855 4.710595 -2.774280\n0.009551 0.013203 5.837429\nBa Be N\n2 4 4\ndirect\n0.750000 0.749999 0.499999 Ba\n0.250000 0.249999 0.500000 Ba\n0.628507 0.128507 -0.000000 Be\n0.871493 0.628507 -0.000000 Be\n0.128508 0.371492 -0.000000 Be\n0.371493 0.871492 -0.000000 Be\n0.333875 0.166125 -0.000000 N\n0.166125 0.666124 -0.000000 N\n0.666125 0.833874 -0.000000 N\n0.833875 0.333875 -0.000000 N\n",
"nsites": 10,
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"elements": [
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"density": 4.453410042702771,
"density_atomic": 0.07313035929962475,
"volume": 136.74211498166827,
"volume_molar": 8.23480264239711,
"formula_full": "Ba2 Be4 N4",
"formula_reduced": "Ba(BeN)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.691076934,
"spacegroup": 140
},
{
"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"
],
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"density": 2.2861639285675746,
"density_atomic": 0.0929079700115201,
"volume": 53.81669623585605,
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"formula_full": "Ca1 H2 O2",
"formula_reduced": "Ca(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-8342",
"created_at": "2022-09-04T14:37:07.066892Z",
"updated_at": "2022-09-04T14:37:07.066914Z",
"structure_string": "Mn2 Zn1 N2\n1.0\n3.605723 0.000000 0.000000\n0.000000 3.605620 0.000000\n0.000000 0.000000 4.973881\nMn Zn N\n2 1 2\ndirect\n0.500000 0.500000 0.003484 Mn\n0.500000 0.500000 0.496520 Mn\n0.000000 0.000000 0.749995 Zn\n0.000000 0.500000 0.495587 N\n0.500000 0.000000 0.004414 N\n",
"nsites": 5,
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],
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"volume": 64.66476517208662,
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"formula_full": "Mn2 Zn1 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 115
},
{
"id": "jvasp-10541",
"created_at": "2022-09-04T14:37:07.053768Z",
"updated_at": "2022-09-04T14:37:07.053803Z",
"structure_string": "K4 Ni2 P4\n1.0\n5.597248 -0.000000 -0.000000\n0.000000 5.756614 -2.712121\n-0.000000 0.019025 7.505793\nK Ni P\n4 2 4\ndirect\n0.750000 0.412897 0.825795 K\n0.750000 0.787970 0.575941 K\n0.250000 0.587102 0.174205 K\n0.250000 0.212029 0.424058 K\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.750000 0.275844 0.205536 P\n0.250000 0.070307 0.794463 P\n0.250000 0.724155 0.794463 P\n0.750000 0.929691 0.205536 P\n",
"nsites": 10,
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"elements": [
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"formula_full": "K4 Ni2 P4",
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},
{
"id": "jvasp-57004",
"created_at": "2022-09-04T14:37:09.456690Z",
"updated_at": "2022-09-04T14:37:09.456708Z",
"structure_string": "Ba1 As2 Rh2\n1.0\n3.927309 0.000000 -1.188065\n-0.359406 3.910829 -1.188065\n-0.001149 -0.001259 7.081365\nBa As Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.357001 0.357001 0.714005 As\n0.642998 0.642999 0.285997 As\n0.249999 0.750000 0.500001 Rh\n0.750000 0.250000 0.500001 Rh\n",
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"volume": 108.75117472304288,
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},
{
"id": "jvasp-56909",
"created_at": "2022-09-04T14:37:07.036206Z",
"updated_at": "2022-09-04T14:37:07.036238Z",
"structure_string": "Sm1 Ni2 As2\n1.0\n3.815971 0.000000 -1.441724\n-0.544702 3.776895 -1.441724\n0.006712 0.007749 5.788704\nSm Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.749999 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.369107 0.369107 0.738214 As\n0.630892 0.630892 0.261786 As\n",
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