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{
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{
"id": "jvasp-112292",
"created_at": "2022-09-04T14:38:26.202995Z",
"updated_at": "2022-09-04T14:38:26.203021Z",
"structure_string": "U4 Si10 Rh6\n1.0\n7.850315 -0.023369 -2.076749\n-1.618674 5.204412 -6.019541\n0.001688 0.023369 8.120365\nU Si Rh\n4 10 6\ndirect\n0.402500 0.633395 0.769105 U\n0.864291 0.133395 0.730896 U\n0.597501 0.366605 0.230896 U\n0.135710 0.866605 0.269104 U\n0.223246 0.473246 0.250000 Si\n0.776755 0.526754 0.750000 Si\n0.950839 0.605673 0.345165 Si\n0.260509 0.105673 0.154835 Si\n0.049162 0.394327 0.654836 Si\n0.776755 0.026754 0.250000 Si\n0.223247 0.973246 0.750000 Si\n0.500001 0.750000 0.250000 Si\n0.500001 0.250000 0.750000 Si\n0.739493 0.894327 0.845165 Si\n0.000001 0.750000 0.750001 Rh\n0.248832 0.359982 0.888851 Rh\n0.471133 0.859982 0.611150 Rh\n0.528869 0.140018 0.388850 Rh\n0.751169 0.640018 0.111150 Rh\n0.000000 0.250000 0.250000 Rh\n",
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{
"id": "jvasp-117327",
"created_at": "2022-09-04T14:38:26.291723Z",
"updated_at": "2022-09-04T14:38:26.291741Z",
"structure_string": "Sm4 Ge10 Pt6\n1.0\n8.173603 -0.017480 -2.231631\n-1.816083 5.592238 -6.100572\n0.006079 0.017480 8.472775\nSm Ge Pt\n4 10 6\ndirect\n0.596770 0.368608 0.228162 Sm\n0.403231 0.631392 0.771839 Sm\n0.140447 0.868608 0.271839 Sm\n0.859553 0.131392 0.728162 Sm\n0.740919 0.895720 0.845200 Ge\n0.259081 0.104281 0.154801 Ge\n0.050520 0.395719 0.654802 Ge\n0.949480 0.604281 0.345200 Ge\n0.227323 0.977323 0.750001 Ge\n0.772678 0.022678 0.250000 Ge\n0.227322 0.477322 0.250000 Ge\n0.500000 0.750000 0.250001 Ge\n0.500000 0.250000 0.750001 Ge\n0.772678 0.522678 0.750001 Ge\n0.751369 0.639565 0.111805 Pt\n0.000000 0.750000 0.750001 Pt\n0.000000 0.250000 0.250000 Pt\n0.527762 0.139565 0.388196 Pt\n0.472239 0.860436 0.611805 Pt\n0.248631 0.360435 0.888197 Pt\n",
"nsites": 20,
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"elements": [
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"Ge",
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],
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"density_atomic": 0.051542430890702755,
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"spacegroup": 72
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{
"id": "jvasp-22950",
"created_at": "2022-09-04T14:38:07.995021Z",
"updated_at": "2022-09-04T14:38:07.995033Z",
"structure_string": "Lu12 O8 F20\n1.0\n5.223608 -0.000000 0.000000\n0.000000 5.504654 0.000000\n0.000000 0.000000 16.805387\nLu O F\n12 8 20\ndirect\n0.538656 0.173535 0.902840 Lu\n0.038656 0.326464 0.097160 Lu\n0.961345 0.673535 0.597160 Lu\n0.461344 0.826464 0.402840 Lu\n0.461344 0.826464 0.097160 Lu\n0.961345 0.673535 0.902840 Lu\n0.038656 0.326464 0.402840 Lu\n0.538656 0.173535 0.597160 Lu\n0.956700 0.239298 0.750000 Lu\n0.456700 0.260702 0.250000 Lu\n0.543301 0.739298 0.750000 Lu\n0.043300 0.760701 0.250000 Lu\n0.299264 0.537002 0.168476 O\n0.799264 0.962997 0.831524 O\n0.799264 0.962997 0.668476 O\n0.200737 0.037003 0.331524 O\n0.700737 0.462997 0.831524 O\n0.200737 0.037003 0.168476 O\n0.700737 0.462997 0.668476 O\n0.299264 0.537002 0.331524 O\n0.217213 0.615889 0.486278 F\n0.717213 0.884110 0.513722 F\n0.717213 0.884110 0.986278 F\n0.217213 0.615889 0.013722 F\n0.782788 0.384110 0.513722 F\n0.282787 0.115889 0.486278 F\n0.641669 0.888703 0.250000 F\n0.358331 0.111296 0.750000 F\n0.858331 0.388703 0.250000 F\n0.673653 0.163917 0.374618 F\n0.326348 0.836082 0.874618 F\n0.141669 0.611296 0.750000 F\n0.826348 0.663917 0.125382 F\n0.173652 0.336082 0.874618 F\n0.673653 0.163917 0.125382 F\n0.326348 0.836082 0.625383 F\n0.826348 0.663917 0.374618 F\n0.782788 0.384110 0.986278 F\n0.173652 0.336082 0.625383 F\n0.282787 0.115889 0.013722 F\n",
"nsites": 40,
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"elements": [
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"formula_full": "Lu12 O8 F20",
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{
"id": "jvasp-22001",
"created_at": "2022-09-04T14:38:14.843090Z",
"updated_at": "2022-09-04T14:38:14.843109Z",
"structure_string": "Dy4 Si10 Rh6\n1.0\n5.419136 0.000000 2.020973\n2.265392 7.527620 2.201519\n0.042063 -0.055833 8.163264\nDy Si Rh\n4 10 6\ndirect\n0.867994 0.863291 0.400720 Dy\n0.632006 0.599279 0.136709 Dy\n0.367994 0.400721 0.863290 Dy\n0.132005 0.136710 0.599279 Dy\n0.250000 0.500000 0.500000 Si\n0.750000 0.500000 0.499999 Si\n0.104690 0.737616 0.053004 Si\n0.472340 0.777660 0.777660 Si\n0.027660 0.222340 0.222340 Si\n0.604691 0.053004 0.737615 Si\n0.395309 0.946997 0.262384 Si\n0.895309 0.262384 0.946996 Si\n0.972340 0.777660 0.777659 Si\n0.527660 0.222340 0.222340 Si\n0.750001 -0.000000 -0.000000 Rh\n0.860030 0.530343 0.749597 Rh\n0.360029 0.749598 0.530343 Rh\n0.639971 0.250402 0.469657 Rh\n0.250000 -0.000000 -0.000000 Rh\n0.139970 0.469657 0.250402 Rh\n",
"nsites": 20,
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"elements": [
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"Si",
"Rh"
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"density_atomic": 0.06010045016908443,
"volume": 332.77620955804366,
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"formula_full": "Dy4 Si10 Rh6",
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{
"id": "jvasp-54567",
"created_at": "2022-09-04T14:38:34.424934Z",
"updated_at": "2022-09-04T14:38:34.424950Z",
"structure_string": "Y4 Ge10 Ru6\n1.0\n5.462472 -0.000000 1.978594\n2.105500 7.743620 2.716822\n0.020833 -0.016233 8.472143\nY Ge Ru\n4 10 6\ndirect\n0.860429 0.370904 0.908237 Y\n0.639570 0.091762 0.629096 Y\n0.139570 0.629096 0.091762 Y\n0.360429 0.908238 0.370903 Y\n0.542234 0.707765 0.707765 Ge\n0.912917 0.762855 0.411308 Ge\n0.042234 0.707765 0.707765 Ge\n0.587081 0.588692 0.237145 Ge\n0.250000 -0.000000 -0.000000 Ge\n0.750000 -0.000000 -0.000000 Ge\n0.087081 0.237146 0.588691 Ge\n0.412917 0.411309 0.762854 Ge\n0.457765 0.292235 0.292235 Ge\n0.957764 0.292235 0.292234 Ge\n0.749999 0.500000 0.499999 Ru\n0.647405 0.760321 0.944865 Ru\n0.852593 0.055135 0.239679 Ru\n0.147406 0.944866 0.760321 Ru\n0.352594 0.239679 0.055134 Ru\n0.250000 0.500000 0.500000 Ru\n",
"nsites": 20,
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"elements": [
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"Ge",
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],
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"density": 7.826830558641618,
"density_atomic": 0.05583163207614522,
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"spacegroup": 72
},
{
"id": "jvasp-54961",
"created_at": "2022-09-04T14:38:33.153393Z",
"updated_at": "2022-09-04T14:38:33.153418Z",
"structure_string": "Zr4 Al6 C10\n1.0\n1.626472 -2.817133 -0.000000\n1.626472 2.817133 -0.000000\n-0.000000 0.000000 24.558801\nZr Al C\n4 6 10\ndirect\n0.666666 0.333332 0.056492 Zr\n0.333332 0.666666 0.556492 Zr\n0.666666 0.333332 0.443508 Zr\n0.333332 0.666666 0.943508 Zr\n0.000000 0.000000 0.346351 Al\n0.666666 0.333332 0.750000 Al\n0.000000 0.000000 0.153649 Al\n0.000000 0.000000 0.846351 Al\n0.000000 0.000000 0.653649 Al\n0.333332 0.666666 0.250000 Al\n0.666666 0.333332 0.613593 C\n0.666666 0.333332 0.216916 C\n0.666666 0.333332 0.283084 C\n0.333332 0.666666 0.716916 C\n0.333332 0.666666 0.113593 C\n0.333332 0.666666 0.783084 C\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.333332 0.666666 0.386407 C\n0.666666 0.333332 0.886407 C\n",
"nsites": 20,
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"elements": [
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"Al",
"C"
],
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"density": 4.772983525563255,
"density_atomic": 0.08886666817730307,
"volume": 225.05626024030556,
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"formula_full": "Zr4 Al6 C10",
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"spacegroup": 194
},
{
"id": "jvasp-119107",
"created_at": "2022-09-04T14:38:34.708939Z",
"updated_at": "2022-09-04T14:38:34.708965Z",
"structure_string": "Er4 Si10 Rh6\n1.0\n7.849834 0.008391 -2.111841\n-1.534251 5.151106 -6.098527\n-0.027554 -0.008391 8.128900\nEr Si Rh\n4 10 6\ndirect\n0.637115 0.867877 0.769238 Er\n0.362885 0.132124 0.230763 Er\n0.098639 0.367877 0.730763 Er\n0.901361 0.632123 0.269237 Er\n0.000000 0.250000 0.250000 Si\n0.000001 0.750001 0.750000 Si\n0.237051 0.895389 0.341663 Si\n0.762949 0.104612 0.658338 Si\n0.553727 0.395389 0.158338 Si\n0.278461 0.528462 0.250000 Si\n0.721539 0.471539 0.750000 Si\n0.721539 0.971540 0.250000 Si\n0.278461 0.028461 0.750000 Si\n0.446273 0.604612 0.841663 Si\n0.500000 0.750001 0.250000 Rh\n0.250293 0.640491 0.609803 Rh\n0.749707 0.359510 0.390198 Rh\n0.030689 0.140491 0.890198 Rh\n0.969312 0.859510 0.109802 Rh\n0.500000 0.250000 0.750000 Rh\n",
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"density": 7.933019062157373,
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"volume": 328.0721641568833,
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"formula_full": "Er4 Si10 Rh6",
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"formula_anonymous": "A2B3C5",
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"spacegroup": 72
},
{
"id": "jvasp-119090",
"created_at": "2022-09-04T14:38:34.194138Z",
"updated_at": "2022-09-04T14:38:34.194164Z",
"structure_string": "Mg6 B4 Rh10\n1.0\n9.468553 -0.000000 0.000000\n0.000000 9.468553 0.000000\n-0.000000 -0.000000 2.945968\nMg B Rh\n6 4 10\ndirect\n0.676792 0.176792 -0.000000 Mg\n0.323208 0.823207 -0.000000 Mg\n0.176792 0.323208 -0.000000 Mg\n0.823207 0.676792 -0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.626256 0.873744 -0.000000 B\n0.373744 0.126256 -0.000000 B\n0.126256 0.626256 -0.000000 B\n0.873744 0.373744 -0.000000 B\n0.571007 0.719378 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n-0.000000 0.500000 0.500000 Rh\n0.219378 0.071007 0.500000 Rh\n0.780622 0.928992 0.500000 Rh\n0.071007 0.780622 0.500000 Rh\n0.719378 0.428993 0.500000 Rh\n0.928992 0.219378 0.500000 Rh\n0.280622 0.571007 0.500000 Rh\n0.428993 0.280622 0.500000 Rh\n",
"nsites": 20,
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],
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"volume": 264.11633005021207,
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},
{
"id": "jvasp-116487",
"created_at": "2022-09-04T14:38:43.283523Z",
"updated_at": "2022-09-04T14:38:43.283551Z",
"structure_string": "U4 Si10 Os6\n1.0\n7.657862 0.000092 2.744234\n-1.409228 7.527080 2.744234\n-0.000434 -0.000523 5.799058\nU Si Os\n4 10 6\ndirect\n0.869170 0.594532 0.761377 U\n0.405468 0.130830 0.738622 U\n0.130830 0.405468 0.238622 U\n0.594532 0.869170 0.261377 U\n0.223351 0.776649 0.250000 Si\n0.776649 0.223351 0.750000 Si\n0.484648 0.515352 0.250000 Si\n0.515352 0.484648 0.750000 Si\n0.795194 0.204806 0.250000 Si\n0.261927 0.064390 0.336271 Si\n0.935609 0.738073 0.163729 Si\n0.738073 0.935610 0.663729 Si\n0.064391 0.261927 0.836271 Si\n0.204806 0.795195 0.749999 Si\n0.999772 0.000228 0.750000 Os\n0.252645 0.542876 0.636572 Os\n0.457125 0.747355 0.863427 Os\n0.747355 0.457124 0.363427 Os\n0.542875 0.252645 0.136572 Os\n0.000228 0.999772 0.249999 Os\n",
"nsites": 20,
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],
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"density": 11.79431986606271,
"density_atomic": 0.0598286143839643,
"volume": 334.2882031605356,
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"formula_full": "U4 Si10 Os6",
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"spacegroup": 15
},
{
"id": "jvasp-106012",
"created_at": "2022-09-04T14:36:02.733434Z",
"updated_at": "2022-09-04T14:36:02.733454Z",
"structure_string": "Pr2 Ga5 Cu3\n1.0\n4.255500 0.000000 0.000000\n0.000000 4.255500 0.000000\n0.000000 0.000000 10.255638\nPr Ga Cu\n2 5 3\ndirect\n0.500000 0.000000 0.743939 Pr\n0.000000 0.500000 0.256061 Pr\n0.000000 0.500000 0.863594 Ga\n0.500000 0.000000 0.381026 Ga\n0.500000 0.000000 0.136406 Ga\n0.000000 0.500000 0.618975 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 10,
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],
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"density": 7.341156964358652,
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"volume": 185.72222268454945,
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"formula_full": "Pr2 Ga5 Cu3",
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"formula_anonymous": "A2B3C5",
"energy_above_hull": 0.0,
"spacegroup": 115
},
{
"id": "jvasp-46874",
"created_at": "2022-09-04T14:35:49.310034Z",
"updated_at": "2022-09-04T14:35:49.310060Z",
"structure_string": "Mn2 Cd3 O5\n1.0\n4.674940 0.000007 0.000015\n-2.337341 -5.134697 -0.017905\n-2.337445 0.000199 -5.221551\nMn Cd O\n2 3 5\ndirect\n0.002076 0.004862 -0.000011 Mn\n0.600766 0.398058 0.804090 Mn\n0.801123 0.201453 0.402021 Cd\n0.403885 0.609209 0.199782 Cd\n0.198375 0.793706 0.604264 Cd\n0.300918 0.201410 0.401928 O\n0.898102 0.626655 0.171032 O\n0.509842 0.030888 0.991473 O\n0.703868 0.776210 0.633011 O\n0.090902 0.372030 0.812532 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.983250258381032,
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"volume": 125.33995235775738,
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"formula_full": "Mn2 Cd3 O5",
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"formula_anonymous": "A2B3C5",
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"spacegroup": 12
},
{
"id": "jvasp-98274",
"created_at": "2022-09-04T14:36:05.333745Z",
"updated_at": "2022-09-04T14:36:05.333764Z",
"structure_string": "Lu4 Si10 Ir6\n1.0\n5.417308 -0.000000 2.063340\n2.370209 7.510427 1.920259\n0.014101 -0.025067 8.106230\nLu Si Ir\n4 10 6\ndirect\n0.631513 0.096046 0.640929 Lu\n0.368487 0.903954 0.359071 Lu\n0.868487 0.359071 0.903954 Lu\n0.131513 0.640929 0.096046 Lu\n0.750000 -0.000000 -0.000000 Si\n0.024222 0.725778 0.725778 Si\n0.394865 0.448776 0.761494 Si\n0.105135 0.238506 0.551224 Si\n0.605135 0.551224 0.238506 Si\n0.250000 -0.000000 -0.000000 Si\n0.475778 0.274222 0.274222 Si\n0.894865 0.761494 0.448776 Si\n0.975778 0.274222 0.274222 Si\n0.524222 0.725778 0.725778 Si\n0.250000 0.500000 0.500000 Ir\n0.140283 0.976003 0.743431 Ir\n0.359717 0.256569 0.023997 Ir\n0.640283 0.743431 0.976003 Ir\n0.859717 0.023997 0.256569 Ir\n0.750000 0.500000 0.500000 Ir\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ir-Lu-Si",
"density": 10.747002068441146,
"density_atomic": 0.060655296190559684,
"volume": 329.7321298566633,
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"formula_full": "Lu4 Si10 Ir6",
"formula_reduced": "Lu2Si5Ir3",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 3.77154678,
"spacegroup": 72
}
]
}