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{
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{
"id": "jvasp-30314",
"created_at": "2022-09-04T14:38:03.817290Z",
"updated_at": "2022-09-04T14:38:03.817309Z",
"structure_string": "Si6 Sb4 O18\n1.0\n6.920375 0.000001 -0.000008\n-3.460186 5.993225 -0.000008\n-0.000008 -0.000019 9.323547\nSi Sb O\n6 4 18\ndirect\n0.206877 0.926026 0.249999 Si\n0.073977 0.280847 0.250000 Si\n0.280849 0.206873 0.750000 Si\n0.719157 0.793126 0.250000 Si\n0.926029 0.719152 0.750000 Si\n0.793130 0.073973 0.750001 Si\n0.666671 0.333334 0.018465 Sb\n0.666669 0.333332 0.481536 Sb\n0.333336 0.666665 0.981536 Sb\n0.333337 0.666668 0.518465 Sb\n0.421571 0.325764 0.604827 O\n0.674238 0.095802 0.604828 O\n0.904200 0.578431 0.895172 O\n0.904201 0.578432 0.604826 O\n0.935572 0.752523 0.249999 O\n0.752526 0.816954 0.750000 O\n0.421569 0.325765 0.895174 O\n0.578437 0.674236 0.395174 O\n0.095806 0.421568 0.104827 O\n0.247481 0.183045 0.250000 O\n0.064435 0.247476 0.750001 O\n0.095806 0.421568 0.395174 O\n0.674239 0.095803 0.895174 O\n0.325768 0.904197 0.395172 O\n0.325768 0.904196 0.104826 O\n0.183047 0.935566 0.750000 O\n0.578436 0.674234 0.104827 O\n0.816960 0.064433 0.250000 O\n",
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{
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"structure_string": "Li1 W1 O2\n1.0\n2.915783 0.154960 4.865894\n1.463940 2.526397 4.865894\n0.253111 0.154960 5.666978\nLi W O\n1 1 2\ndirect\n0.500000 0.500002 0.499999 Li\n0.000000 0.000000 0.000000 W\n0.245442 0.245441 0.245442 O\n0.754559 0.754558 0.754558 O\n",
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{
"id": "jvasp-119170",
"created_at": "2022-09-04T14:38:36.144901Z",
"updated_at": "2022-09-04T14:38:36.144927Z",
"structure_string": "Mg1 Cd3 C4 O12\n1.0\n4.765047 -0.012372 9.910251\n2.248938 4.200965 9.910251\n-0.020718 -0.012372 10.996287\nMg Cd C O\n1 3 4 12\ndirect\n0.500000 0.500001 0.499999 Mg\n0.000000 0.000000 0.000000 Cd\n0.754735 0.754736 0.754734 Cd\n0.245265 0.245266 0.245265 Cd\n0.870833 0.870835 0.870832 C\n0.376725 0.376726 0.376725 C\n0.129167 0.129167 0.129167 C\n0.623274 0.623276 0.623273 C\n0.361464 0.889887 0.618532 O\n0.848528 0.374301 0.164101 O\n0.889886 0.618535 0.361463 O\n0.374300 0.164103 0.848527 O\n0.638536 0.110115 0.381466 O\n0.381467 0.638537 0.110113 O\n0.110114 0.381468 0.638535 O\n0.625700 0.835899 0.151471 O\n0.164102 0.848529 0.374300 O\n0.835898 0.151473 0.625699 O\n0.151472 0.625701 0.835897 O\n0.618533 0.361466 0.889885 O\n",
"nsites": 20,
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"formula_anonymous": "AB3C4D12",
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"spacegroup": 148
},
{
"id": "jvasp-48543",
"created_at": "2022-09-04T14:36:49.916220Z",
"updated_at": "2022-09-04T14:36:49.916240Z",
"structure_string": "Li1 Co5 O5 F1\n1.0\n1.584950 -2.745212 0.000000\n1.584950 2.745212 -0.000000\n0.000000 -0.000000 15.570112\nLi Co O F\n1 5 5 1\ndirect\n0.333333 0.666667 0.998919 Li\n0.333333 0.666667 0.666589 Co\n0.333333 0.666667 0.328011 Co\n0.666667 0.333333 0.497831 Co\n0.666667 0.333333 0.835708 Co\n0.666667 0.333333 0.172508 Co\n0.333333 0.666667 0.541156 O\n0.333333 0.666667 0.874905 O\n0.333333 0.666667 0.200311 O\n0.666667 0.333333 0.709456 O\n0.666667 0.333333 0.372831 O\n0.666667 0.333333 0.035770 F\n",
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"density_atomic": 0.08856620971456497,
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"formula_anonymous": "ABC5D5",
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{
"id": "jvasp-119224",
"created_at": "2022-09-04T14:38:26.497312Z",
"updated_at": "2022-09-04T14:38:26.497323Z",
"structure_string": "Ca14 Hf2 N12\n1.0\n5.973296 0.000000 2.172509\n2.689923 8.673306 1.902095\n0.007327 -0.031221 9.277869\nCa Hf N\n14 2 12\ndirect\n0.280873 0.957217 0.042784 Ca\n0.250000 0.250000 0.250000 Ca\n0.007425 0.650686 0.104554 Ca\n0.237336 0.104554 0.650685 Ca\n0.492575 0.395447 0.849315 Ca\n0.262664 0.849315 0.395447 Ca\n0.992575 0.349315 0.895447 Ca\n0.750000 0.750000 0.750000 Ca\n0.507425 0.604554 0.150686 Ca\n0.737336 0.150686 0.604553 Ca\n0.780874 0.542784 0.457217 Ca\n0.219126 0.457217 0.542784 Ca\n0.719127 0.042784 0.957216 Ca\n0.762664 0.895447 0.349315 Ca\n0.750000 0.250000 0.250000 Hf\n0.250000 0.750000 0.750000 Hf\n0.119901 0.656593 0.343408 N\n0.880100 0.343407 0.656593 N\n0.129117 0.563611 0.780474 N\n0.526799 0.780474 0.563611 N\n0.370883 0.719527 0.936390 N\n0.629117 0.280474 0.063610 N\n0.870883 0.436390 0.219527 N\n0.473201 0.219527 0.436390 N\n0.026799 0.063610 0.280474 N\n0.619901 0.843408 0.156593 N\n0.973201 0.936390 0.719527 N\n0.380100 0.156593 0.843407 N\n",
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"density_atomic": 0.058247887509182784,
"volume": 480.7041284645009,
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"formula_full": "Ca14 Hf2 N12",
"formula_reduced": "Ca7HfN6",
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"spacegroup": 72
},
{
"id": "jvasp-116997",
"created_at": "2022-09-04T14:38:45.824200Z",
"updated_at": "2022-09-04T14:38:45.824225Z",
"structure_string": "Zr3 Ti2 Pb5 O15\n1.0\n14.622119 -0.021248 0.167888\n13.507183 5.600253 0.167888\n-0.047649 -0.009450 4.277183\nZr Ti Pb O\n3 2 5 15\ndirect\n0.110952 0.110952 0.529232 Zr\n0.903573 0.903571 0.529205 Zr\n0.507264 0.507263 0.526715 Zr\n0.709605 0.709604 0.518076 Ti\n0.304888 0.304888 0.518075 Ti\n0.007127 0.007127 0.963683 Pb\n0.610856 0.610855 0.968174 Pb\n0.210485 0.210485 0.974519 Pb\n0.803881 0.803880 0.974586 Pb\n0.403404 0.403403 0.968261 Pb\n0.507353 0.007263 0.605702 O\n0.898515 0.424602 0.601451 O\n0.306536 0.811211 0.600166 O\n0.203176 0.708321 0.600156 O\n0.589852 0.116260 0.601472 O\n0.007263 0.507353 0.605702 O\n0.304048 0.304048 0.102167 O\n0.811212 0.306536 0.600166 O\n0.507349 0.507348 0.061519 O\n0.902755 0.902753 0.062858 O\n0.116260 0.589852 0.601472 O\n0.710598 0.710597 0.102160 O\n0.111927 0.111927 0.062876 O\n0.424603 0.898514 0.601451 O\n0.708321 0.203176 0.600156 O\n",
"nsites": 25,
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],
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"volume": 351.5223977136364,
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"formula_full": "Zr3 Ti2 Pb5 O15",
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},
{
"id": "jvasp-54887",
"created_at": "2022-09-04T14:35:40.734823Z",
"updated_at": "2022-09-04T14:35:40.734846Z",
"structure_string": "Mn1 Sb1 Rh2\n1.0\n4.155308 0.000000 -0.000000\n0.000000 4.155308 -0.000000\n0.000000 0.000000 3.648795\nMn Sb Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.499999 Rh\n0.500000 0.000000 0.499999 Rh\n",
"nsites": 4,
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"formula_full": "Mn1 Sb1 Rh2",
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"spacegroup": 123
},
{
"id": "jvasp-18864",
"created_at": "2022-09-04T14:37:03.205462Z",
"updated_at": "2022-09-04T14:37:03.205482Z",
"structure_string": "Nb1 Sb1 Rh1\n1.0\n3.814643 0.000000 2.202385\n1.271547 3.596480 2.202385\n0.000000 0.000000 4.404770\nNb Sb Rh\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.499999 Sb\n0.250000 0.250000 0.249999 Rh\n",
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{
"id": "jvasp-56262",
"created_at": "2022-09-04T14:37:31.014076Z",
"updated_at": "2022-09-04T14:37:31.014107Z",
"structure_string": "Er1 Si2 Rh3\n1.0\n2.752900 -4.768163 -0.000000\n2.752900 4.768163 0.000000\n0.000000 0.000000 3.675376\nEr Si Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.000000 0.500000 0.500001 Rh\n0.500000 0.000000 0.500001 Rh\n0.500000 0.500000 0.500001 Rh\n",
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{
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"created_at": "2022-09-04T14:38:34.546940Z",
"updated_at": "2022-09-04T14:38:34.546949Z",
"structure_string": "Pr3 Al4 Si6\n1.0\n2.112959 -3.659752 0.000000\n2.112959 3.659752 -0.000000\n-0.000000 0.000000 18.126949\nPr Al Si\n3 4 6\ndirect\n0.000000 0.000000 0.612298 Pr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.387702 Pr\n0.333333 0.666667 0.754675 Al\n0.666667 0.333333 0.861079 Al\n0.333333 0.666667 0.138921 Al\n0.666667 0.333333 0.245325 Al\n0.333333 0.666667 0.896382 Si\n0.666667 0.333333 0.496351 Si\n0.333333 0.666667 0.503649 Si\n0.333333 0.666667 0.280185 Si\n0.666667 0.333333 0.103618 Si\n0.666667 0.333333 0.719816 Si\n",
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{
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"structure_string": "Li1 Sc2 Os1\n1.0\n0.000000 3.249495 3.249495\n3.249495 0.000000 3.249495\n3.249495 3.249495 0.000000\nLi Sc Os\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.750000 0.750000 0.750000 Os\n",
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},
{
"id": "jvasp-92731",
"created_at": "2022-09-04T14:36:34.855993Z",
"updated_at": "2022-09-04T14:36:34.856024Z",
"structure_string": "Al3 Ru2\n1.0\n3.108221 0.000000 -0.000000\n0.000000 3.108221 -0.000000\n-1.554111 -1.554111 7.185814\nAl Ru\n3 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.806258 0.806258 0.612515 Al\n0.193742 0.193742 0.387484 Al\n0.606210 0.606210 0.212420 Ru\n0.393790 0.393790 0.787579 Ru\n",
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"formula_full": "Al3 Ru2",
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}
]
}