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{
"id": "jvasp-1357",
"created_at": "2022-09-04T14:35:53.714481Z",
"updated_at": "2022-09-04T14:35:53.714507Z",
"structure_string": "Sr1 Te1\n1.0\n4.087701 -0.000000 2.360036\n1.362567 3.853921 2.360036\n-0.000000 -0.000000 4.720070\nSr Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500001 Te\n",
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{
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"structure_string": "Zr4 Ir4\n1.0\n3.392747 0.000000 -0.582864\n0.000000 4.358677 -0.000000\n-0.021785 -0.000000 10.038910\nZr Ir\n4 4\ndirect\n0.695086 0.750000 0.390169 Zr\n0.438773 0.750000 0.877543 Zr\n0.304916 0.250000 0.609832 Zr\n0.561229 0.250000 0.122458 Zr\n0.056500 0.750000 0.113000 Ir\n0.831547 0.750000 0.663092 Ir\n0.943502 0.250000 0.887000 Ir\n0.168455 0.250000 0.336909 Ir\n",
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"formula_full": "Zr4 Ir4",
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{
"id": "jvasp-17338",
"created_at": "2022-09-04T14:35:54.266563Z",
"updated_at": "2022-09-04T14:35:54.266572Z",
"structure_string": "Sn2 N2\n1.0\n3.555646 -0.003133 -0.094879\n0.969947 3.421662 -0.071155\n0.148341 0.073299 5.464231\nSn N\n2 2\ndirect\n0.587345 0.587299 0.951968 Sn\n0.166218 0.166166 0.452012 Sn\n0.543440 0.543398 0.547925 N\n0.210083 0.210032 0.047989 N\n",
"nsites": 4,
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"volume": 66.55562521242113,
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"spacegroup": 36
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{
"id": "jvasp-100591",
"created_at": "2022-09-04T14:37:11.248881Z",
"updated_at": "2022-09-04T14:37:11.248910Z",
"structure_string": "Ru1 Pt1\n1.0\n2.740044 -0.000000 -0.000000\n0.000000 2.740044 0.000000\n-0.000000 0.000000 3.923556\nRu Pt\n1 1\ndirect\n0.000000 0.000000 0.000000 Ru\n0.499999 0.499999 0.500001 Pt\n",
"nsites": 2,
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"elements": [
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"Pt"
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"density": 16.694436748389474,
"density_atomic": 0.06789457379772773,
"volume": 29.45743508101873,
"volume_molar": 8.86984102432284,
"formula_full": "Ru1 Pt1",
"formula_reduced": "RuPt",
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"energy_above_hull": 2.4128909500000004,
"spacegroup": 123
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{
"id": "jvasp-90576",
"created_at": "2022-09-04T14:35:53.707206Z",
"updated_at": "2022-09-04T14:35:53.707237Z",
"structure_string": "Mg4 Zn4\n1.0\n10.243286 0.000000 0.759635\n0.000000 3.075100 0.000000\n-1.941929 0.000000 4.463667\nMg Zn\n4 4\ndirect\n0.608973 0.500000 0.820704 Mg\n0.891027 0.000000 0.179295 Mg\n0.108973 0.000000 0.820704 Mg\n0.391027 0.500000 0.179296 Mg\n0.856400 0.500000 0.663085 Zn\n0.643600 0.000000 0.336914 Zn\n0.356400 0.000000 0.663086 Zn\n0.143600 0.500000 0.336914 Zn\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Zn",
"density": 4.105712559904451,
"density_atomic": 0.055120001258196105,
"volume": 145.13787767394933,
"volume_molar": 10.925509112002304,
"formula_full": "Mg4 Zn4",
"formula_reduced": "MgZn",
"formula_anonymous": "AB",
"energy_above_hull": 0.5247708823529411,
"spacegroup": 12
},
{
"id": "jvasp-14880",
"created_at": "2022-09-04T14:35:57.462983Z",
"updated_at": "2022-09-04T14:35:57.463009Z",
"structure_string": "Na4 Hg4\n1.0\n5.276650 0.000000 0.000000\n-0.000000 5.949696 -2.450703\n-0.000000 0.028910 6.434594\nNa Hg\n4 4\ndirect\n0.250000 0.160370 0.839630 Na\n0.750000 0.839631 0.160370 Na\n0.250000 0.629487 0.370514 Na\n0.750000 0.370514 0.629486 Na\n0.750000 0.874961 0.673450 Hg\n0.250000 0.125040 0.326549 Hg\n0.250000 0.673450 0.874960 Hg\n0.750000 0.326550 0.125040 Hg\n",
"nsites": 8,
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"elements": [
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"Hg"
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"density": 7.337775101616515,
"density_atomic": 0.03952872362712618,
"volume": 202.38447553894918,
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"formula_full": "Na4 Hg4",
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"spacegroup": 63
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{
"id": "jvasp-19929",
"created_at": "2022-09-04T14:36:02.023573Z",
"updated_at": "2022-09-04T14:36:02.023599Z",
"structure_string": "Ce1 Zn1\n1.0\n3.599565 -0.000000 -0.000000\n-0.000000 3.599565 -0.000000\n0.000000 0.000000 3.599565\nCe Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.499999 0.499999 0.499999 Zn\n",
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"elements": [
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"density": 7.317516212222774,
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"volume": 46.63908924354769,
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"spacegroup": 221
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{
"id": "jvasp-90772",
"created_at": "2022-09-04T14:35:51.436230Z",
"updated_at": "2022-09-04T14:35:51.436256Z",
"structure_string": "Zr4 Sn4\n1.0\n3.114304 0.000000 0.000000\n0.000000 5.124718 0.000000\n0.000000 0.000000 12.429247\nZr Sn\n4 4\ndirect\n0.000000 0.000000 0.536827 Zr\n0.499999 0.000000 0.295477 Zr\n0.000000 0.500000 0.704523 Zr\n0.499999 0.500000 0.463172 Zr\n0.000000 0.000000 0.066714 Sn\n0.499999 0.000000 0.757740 Sn\n0.000000 0.500000 0.242260 Sn\n0.499999 0.500000 0.933286 Sn\n",
"nsites": 8,
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"elements": [
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"density": 7.02936468278546,
"density_atomic": 0.04032869719791531,
"volume": 198.36990916764697,
"volume_molar": 14.932643944449808,
"formula_full": "Zr4 Sn4",
"formula_reduced": "ZrSn",
"formula_anonymous": "AB",
"energy_above_hull": 1.5127681,
"spacegroup": 59
},
{
"id": "jvasp-85525",
"created_at": "2022-09-04T14:36:01.058579Z",
"updated_at": "2022-09-04T14:36:01.058603Z",
"structure_string": "Ge8 Te8\n1.0\n4.072399 0.000000 0.000000\n0.000000 13.388502 0.000000\n0.000000 0.000000 10.785060\nGe Te\n8 8\ndirect\n0.500141 0.743177 0.894222 Ge\n0.499860 0.256823 0.105778 Ge\n0.000141 0.743177 0.105778 Ge\n0.000141 0.756823 0.605778 Ge\n-0.000141 0.256823 0.894222 Ge\n0.499860 0.243177 0.605778 Ge\n0.500141 0.756823 0.394222 Ge\n-0.000141 0.243177 0.394222 Ge\n0.499881 0.375277 0.327429 Te\n0.000120 0.624722 0.327429 Te\n0.500120 0.875277 0.172571 Te\n-0.000120 0.124723 0.172571 Te\n0.500120 0.624722 0.672571 Te\n-0.000120 0.375277 0.672571 Te\n0.000120 0.875277 0.827429 Te\n0.499881 0.124723 0.827429 Te\n",
"nsites": 16,
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"elements": [
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"density": 4.523608855594996,
"density_atomic": 0.027209158291040515,
"volume": 588.0373008550033,
"volume_molar": 22.13277123674561,
"formula_full": "Ge8 Te8",
"formula_reduced": "GeTe",
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"energy_above_hull": 0.5989818583333335,
"spacegroup": 72
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{
"id": "jvasp-105814",
"created_at": "2022-09-04T14:36:03.751025Z",
"updated_at": "2022-09-04T14:36:03.751049Z",
"structure_string": "Mg3 As3\n1.0\n5.065665 0.006316 0.318944\n0.299889 5.056785 0.318944\n0.006693 0.006316 5.075692\nMg As\n3 3\ndirect\n0.137211 0.862788 0.499999 Mg\n0.499999 0.137212 0.862788 Mg\n0.862788 0.500000 0.137211 Mg\n0.000000 0.000000 0.000000 As\n0.363448 0.363448 0.363448 As\n0.636551 0.636552 0.636551 As\n",
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"formula_full": "Mg3 As3",
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"energy_above_hull": 0.2635153999999999,
"spacegroup": 155
},
{
"id": "jvasp-92178",
"created_at": "2022-09-04T14:35:56.796960Z",
"updated_at": "2022-09-04T14:35:56.796986Z",
"structure_string": "Zr4 Sn4\n1.0\n5.812225 -0.000000 0.000000\n-0.000000 5.254411 0.000000\n0.000000 0.000000 5.958457\nZr Sn\n4 4\ndirect\n0.103541 0.250000 0.875761 Zr\n0.603540 0.250000 0.624240 Zr\n0.396459 0.750000 0.375761 Zr\n0.896459 0.750000 0.124240 Zr\n0.114554 0.250000 0.375072 Sn\n0.614554 0.250000 0.124928 Sn\n0.385445 0.750000 0.875073 Sn\n0.885445 0.750000 0.624928 Sn\n",
"nsites": 8,
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"formula_full": "Zr4 Sn4",
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"spacegroup": 62
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{
"id": "jvasp-14859",
"created_at": "2022-09-04T14:35:49.045861Z",
"updated_at": "2022-09-04T14:35:49.045883Z",
"structure_string": "Ni2 Te2\n1.0\n2.014718 -3.489593 -0.000000\n2.014718 3.489593 0.000000\n-0.000000 0.000000 5.334656\nNi Te\n2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.333334 0.666667 0.250000 Te\n0.666667 0.333334 0.750001 Te\n",
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"density": 8.24804654806771,
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}