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{
"id": "jvasp-15298",
"created_at": "2022-09-04T14:37:00.975006Z",
"updated_at": "2022-09-04T14:37:00.975015Z",
"structure_string": "Sm1 Si2 Cu2\n1.0\n3.797971 -0.000000 -1.426959\n-0.536131 3.759940 -1.426959\n-0.004211 -0.004854 5.756583\nSm Si Cu\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.619654 0.619654 0.239307 Si\n0.380346 0.380347 0.760692 Si\n0.250000 0.750001 0.500000 Cu\n0.750000 0.250001 0.500000 Cu\n",
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{
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"structure_string": "Tb1 Co2 Ge2\n1.0\n3.724343 -0.000000 -1.370993\n-0.504686 3.689989 -1.370993\n0.012085 0.013850 5.776967\nTb Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750000 0.500001 Co\n0.750000 0.250000 0.500001 Co\n0.628479 0.628480 0.256959 Ge\n0.371521 0.371521 0.743042 Ge\n",
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{
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"structure_string": "Li2 Ir1 N2\n1.0\n3.254111 -0.000000 -0.000001\n-1.627053 2.818142 0.000000\n0.000000 0.000000 4.966921\nLi Ir N\n2 1 2\ndirect\n0.666667 0.333333 0.358820 Li\n0.333333 0.666667 0.641180 Li\n0.000000 0.000000 0.000000 Ir\n0.666667 0.333333 0.790675 N\n0.333333 0.666667 0.209325 N\n",
"nsites": 5,
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"elements": [
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],
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"formula_full": "Li2 Ir1 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-57967",
"created_at": "2022-09-04T14:37:01.269812Z",
"updated_at": "2022-09-04T14:37:01.269828Z",
"structure_string": "Zn4 Co2 N4\n1.0\n3.508601 0.002374 0.002650\n1.748830 6.477453 -0.040183\n1.747528 1.622695 5.382661\nZn Co N\n4 2 4\ndirect\n0.653157 0.497270 0.200968 Zn\n0.349868 0.503237 0.801464 Zn\n0.116214 0.174140 0.598584 Zn\n0.886837 0.826364 0.403869 Zn\n0.383252 0.106182 0.131939 Co\n0.619788 0.894323 0.870517 Co\n0.202469 0.353089 0.246422 N\n0.800559 0.647418 0.756031 N\n0.484930 0.812515 0.221181 N\n0.518114 0.187992 0.781279 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
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],
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"density_atomic": 0.08162303383779235,
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"formula_full": "Zn4 Co2 N4",
"formula_reduced": "Zn2CoN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.25050964,
"spacegroup": 12
},
{
"id": "jvasp-101631",
"created_at": "2022-09-04T14:36:46.640621Z",
"updated_at": "2022-09-04T14:36:46.640645Z",
"structure_string": "Ho4 Mg2 Ni4\n1.0\n7.279931 -0.000000 0.000000\n0.000000 7.279931 0.000000\n-0.000000 0.000000 3.669366\nHo Mg Ni\n4 2 4\ndirect\n0.670627 0.170627 0.500001 Ho\n0.329373 0.829373 0.500001 Ho\n0.170627 0.329373 0.500001 Ho\n0.829373 0.670627 0.500001 Ho\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.123885 0.623885 -0.000000 Ni\n0.876115 0.376115 -0.000000 Ni\n0.623885 0.876115 -0.000000 Ni\n0.376115 0.123885 -0.000000 Ni\n",
"nsites": 10,
"nelements": 3,
"elements": [
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],
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"density": 8.053108139089533,
"density_atomic": 0.05142264854557675,
"volume": 194.46684064001164,
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"formula_full": "Ho4 Mg2 Ni4",
"formula_reduced": "Ho2MgNi2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.7624329966666664,
"spacegroup": 127
},
{
"id": "jvasp-15467",
"created_at": "2022-09-04T14:36:46.660408Z",
"updated_at": "2022-09-04T14:36:46.660423Z",
"structure_string": "Er1 Si2 Ni2\n1.0\n3.697408 -0.000000 -1.411032\n-0.538489 3.657986 -1.411032\n-0.013866 -0.016056 5.513447\nEr Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.626159 0.626159 0.252319 Si\n0.373840 0.373841 0.747682 Si\n0.750000 0.250000 0.500000 Ni\n0.249999 0.750000 0.500001 Ni\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.606490064798449,
"density_atomic": 0.0672023120274409,
"volume": 74.40220208433212,
"volume_molar": 8.961210676116268,
"formula_full": "Er1 Si2 Ni2",
"formula_reduced": "Er(SiNi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-106810",
"created_at": "2022-09-04T14:37:00.285407Z",
"updated_at": "2022-09-04T14:37:00.285436Z",
"structure_string": "Er1 Si2 Pt2\n1.0\n3.913070 -0.026915 -4.316211\n-0.602232 3.866543 -4.316211\n0.023208 0.026915 5.825913\nEr Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.249999 0.500000 Si\n0.250001 0.750000 0.500000 Si\n0.633475 0.633473 -0.000001 Pt\n0.366525 0.366525 -0.000000 Pt\n",
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],
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"density": 11.45266437596731,
"density_atomic": 0.056200930391679164,
"volume": 88.96649868878818,
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"formula_full": "Er1 Si2 Pt2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-102837",
"created_at": "2022-09-04T14:36:47.265792Z",
"updated_at": "2022-09-04T14:36:47.265815Z",
"structure_string": "Mn1 H2 O2\n1.0\n3.570629 -0.000000 0.000000\n-1.785314 3.092256 0.000000\n-0.000000 -0.000000 4.302061\nMn H O\n1 2 2\ndirect\n0.333334 0.666667 0.967822 Mn\n0.000000 0.000000 0.021256 H\n0.666667 0.333334 0.435149 H\n0.000000 0.000000 0.790264 O\n0.666667 0.333334 0.207983 O\n",
"nsites": 5,
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"elements": [
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"H",
"O"
],
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"density": 3.1096507935311624,
"density_atomic": 0.10526240089644202,
"volume": 47.50034159793713,
"volume_molar": 5.721074865017215,
"formula_full": "Mn1 H2 O2",
"formula_reduced": "Mn(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 156
},
{
"id": "jvasp-8641",
"created_at": "2022-09-04T14:36:46.458370Z",
"updated_at": "2022-09-04T14:36:46.458394Z",
"structure_string": "Mn1 H2 O2\n1.0\n1.665332 -2.884440 -0.000000\n1.665332 2.884440 0.000000\n-0.000000 0.000000 4.646198\nMn H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.666666 0.333332 0.442811 H\n0.333332 0.666666 0.557190 H\n0.333332 0.666666 0.767836 O\n0.666666 0.333332 0.232165 O\n",
"nsites": 5,
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],
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"density_atomic": 0.11201597370484005,
"volume": 44.636490980964055,
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"formula_full": "Mn1 H2 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-2685",
"created_at": "2022-09-04T14:37:00.378639Z",
"updated_at": "2022-09-04T14:37:00.378668Z",
"structure_string": "Rb2 Pt1 S2\n1.0\n3.526533 0.000000 1.044122\n1.256718 5.850218 2.232931\n0.026900 0.017143 6.386654\nRb Pt S\n2 1 2\ndirect\n0.807678 0.692321 0.692321 Rb\n0.192321 0.307679 0.307678 Rb\n0.000000 0.000000 0.000000 Pt\n0.500000 0.788255 0.211745 S\n0.500000 0.211745 0.788254 S\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.43236036521805,
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"volume": 131.48616204766319,
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"formula_full": "Rb2 Pt1 S2",
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},
{
"id": "jvasp-92735",
"created_at": "2022-09-04T14:36:46.622462Z",
"updated_at": "2022-09-04T14:36:46.622486Z",
"structure_string": "Sm1 Si2 Ir2\n1.0\n4.212577 -0.000000 0.000000\n0.000000 4.212577 0.000000\n-2.106289 -2.106289 5.016218\nSm Si Ir\n1 2 2\ndirect\n0.022995 0.022995 0.045990 Sm\n0.773002 0.273002 0.546004 Si\n0.273002 0.773002 0.546004 Si\n0.654134 0.654134 0.308268 Ir\n0.391868 0.391868 0.783735 Ir\n",
"nsites": 5,
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"volume": 89.01682636982571,
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"formula_full": "Sm1 Si2 Ir2",
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"spacegroup": 139
},
{
"id": "jvasp-2835",
"created_at": "2022-09-04T14:37:00.934185Z",
"updated_at": "2022-09-04T14:37:00.934205Z",
"structure_string": "Ba1 Ag2 S2\n1.0\n2.199378 -3.809434 0.000000\n2.199378 3.809434 0.000000\n0.000000 0.000000 7.233214\nBa Ag S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333334 0.627684 Ag\n0.333334 0.666667 0.372315 Ag\n0.666667 0.333334 0.256363 S\n0.333334 0.666667 0.743636 S\n",
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],
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