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{
"id": "jvasp-10079",
"created_at": "2022-09-04T14:38:09.711441Z",
"updated_at": "2022-09-04T14:38:09.711474Z",
"structure_string": "Er2 Si2 O7\n1.0\n4.695736 0.236427 -0.764183\n-1.222709 5.295669 -1.466288\n0.195533 0.050426 5.625687\nEr Si O\n2 2 7\ndirect\n-0.000000 0.306612 0.693389 Er\n-0.000000 0.693389 0.306612 Er\n0.412705 0.220234 0.220234 Si\n0.587295 0.779768 0.779768 Si\n0.778824 0.914208 0.611482 O\n0.221175 0.388520 0.085793 O\n0.221175 0.085794 0.388520 O\n0.778824 0.611482 0.914208 O\n0.500000 0.000000 0.000000 O\n0.283197 0.616299 0.616299 O\n0.716803 0.383702 0.383702 O\n",
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{
"id": "jvasp-71248",
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"updated_at": "2022-09-04T14:35:50.091026Z",
"structure_string": "Be1 Re1 Si1\n1.0\n1.395374 -2.416858 -0.000000\n1.395374 2.416858 0.000000\n0.000000 -0.000000 5.767470\nBe Re Si\n1 1 1\ndirect\n0.000000 0.000000 0.997869 Be\n0.666666 0.333331 0.326347 Re\n0.333331 0.666666 0.675784 Si\n",
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{
"id": "jvasp-68012",
"created_at": "2022-09-04T14:35:57.045470Z",
"updated_at": "2022-09-04T14:35:57.045503Z",
"structure_string": "Be1 Co1 Ge2\n1.0\n-1.810771 1.810771 3.954575\n1.810771 -1.810771 3.954575\n1.810771 1.810771 -3.954575\nBe Co Ge\n1 1 2\ndirect\n0.500001 0.500001 0.000000 Be\n0.750000 0.250000 0.500000 Co\n0.000000 0.000000 0.000000 Ge\n0.250000 0.750000 0.500000 Ge\n",
"nsites": 4,
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],
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"volume": 51.866491224712064,
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"formula_full": "Be1 Co1 Ge2",
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},
{
"id": "jvasp-73890",
"created_at": "2022-09-04T14:36:06.257474Z",
"updated_at": "2022-09-04T14:36:06.257504Z",
"structure_string": "Be1 Tc2 Ge1\n1.0\n3.003156 0.000000 0.000000\n-0.000000 3.003156 -0.000000\n0.000000 0.000000 5.750801\nBe Tc Ge\n1 2 1\ndirect\n0.000000 0.000000 0.487791 Be\n0.000000 0.000000 0.999787 Tc\n0.500001 0.500001 0.282722 Tc\n0.500001 0.500001 0.729701 Ge\n",
"nsites": 4,
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"density_atomic": 0.07712157086840642,
"volume": 51.86616344764624,
"volume_molar": 7.808633424072314,
"formula_full": "Be1 Tc2 Ge1",
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"spacegroup": 99
},
{
"id": "jvasp-80007",
"created_at": "2022-09-04T14:37:17.816581Z",
"updated_at": "2022-09-04T14:37:17.816600Z",
"structure_string": "Ga2 Co1 Ru1\n1.0\n-0.000376 2.959727 2.959749\n2.959568 -0.000427 2.959799\n2.959581 2.959791 -0.000440\nGa Co Ru\n2 1 1\ndirect\n0.000001 0.000030 0.000019 Ga\n0.500002 0.499975 0.499976 Ga\n0.249975 0.249990 0.250009 Co\n0.750022 0.750004 0.749994 Ru\n",
"nsites": 4,
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"elements": [
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],
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"volume": 51.863922485251976,
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"formula_full": "Ga2 Co1 Ru1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-78946",
"created_at": "2022-09-04T14:37:11.782359Z",
"updated_at": "2022-09-04T14:37:11.782386Z",
"structure_string": "Cu1 Ag1 O2\n1.0\n3.222884 0.837630 -0.024491\n-0.776008 2.375439 -1.430625\n0.050411 0.239083 6.117911\nCu Ag O\n1 1 2\ndirect\n0.499999 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Ag\n0.505745 0.270153 0.268186 O\n0.494253 0.729846 0.731813 O\n",
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"formula_full": "Cu1 Ag1 O2",
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},
{
"id": "jvasp-19164",
"created_at": "2022-09-04T14:38:35.736143Z",
"updated_at": "2022-09-04T14:38:35.736157Z",
"structure_string": "Ta4 Zn4 Sn2 O16\n1.0\n5.433725 0.001451 -0.040195\n-0.002083 5.938185 -0.001524\n-0.344574 -2.967852 10.450940\nTa Zn Sn O\n4 4 2 16\ndirect\n0.711971 0.283627 0.250764 Ta\n0.785683 0.032992 0.749213 Ta\n0.285689 0.716754 0.749228 Ta\n0.211975 0.967380 0.250771 Ta\n0.778517 0.431089 0.561044 Zn\n0.719113 0.869962 0.438938 Zn\n0.219152 0.569310 0.438948 Zn\n0.278542 0.130432 0.561048 Zn\n0.248817 0.311184 0.000143 Sn\n0.748833 0.689165 -0.000149 Sn\n0.850143 0.547640 0.397887 O\n0.647528 0.149804 0.602095 O\n0.147519 0.452752 0.602095 O\n0.350130 0.850600 0.397897 O\n0.085418 0.931243 0.637942 O\n0.412275 0.293197 0.362084 O\n0.112611 0.682899 0.139163 O\n0.981813 0.833838 0.839261 O\n0.885051 0.317457 0.860835 O\n0.612526 0.456383 0.139146 O\n0.515755 0.994492 0.160701 O\n0.912240 0.069156 0.362047 O\n0.481908 0.005874 0.839291 O\n0.015835 0.166506 0.160713 O\n0.385144 0.543977 0.860835 O\n0.585374 0.707197 0.637891 O\n",
"nsites": 26,
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"elements": [
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"Zn",
"Sn",
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],
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"density": 7.2845179324729346,
"density_atomic": 0.07712665372447713,
"volume": 337.10784462244294,
"volume_molar": 7.808118813909848,
"formula_full": "Ta4 Zn4 Sn2 O16",
"formula_reduced": "Ta2Zn2SnO8",
"formula_anonymous": "AB2C2D8",
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{
"id": "jvasp-70099",
"created_at": "2022-09-04T14:36:12.807504Z",
"updated_at": "2022-09-04T14:36:12.807530Z",
"structure_string": "Be1 Zn1 Os1\n1.0\n1.364088 -2.362670 -0.000000\n1.364088 2.362670 0.000000\n0.000000 -0.000000 6.034443\nBe Zn Os\n1 1 1\ndirect\n0.000000 0.000000 0.013182 Be\n0.333334 0.666668 0.680415 Zn\n0.666668 0.333334 0.306403 Os\n",
"nsites": 3,
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"elements": [
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],
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"volume": 38.896689525935614,
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"formula_full": "Be1 Zn1 Os1",
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},
{
"id": "jvasp-119173",
"created_at": "2022-09-04T14:38:52.728927Z",
"updated_at": "2022-09-04T14:38:52.728937Z",
"structure_string": "Li2 La3 Nd1 Sb2 O12\n1.0\n5.614473 0.000700 -0.041853\n-0.015657 5.790295 -0.000422\n-0.006631 0.000254 7.976423\nLi La Nd Sb O\n2 3 1 2 12\ndirect\n0.502926 0.999391 0.497760 Li\n0.997613 0.497054 0.002012 Li\n0.512494 0.551436 0.749359 La\n0.988882 0.049080 0.749735 La\n0.487119 0.448802 0.251373 La\n0.015125 0.942111 0.247590 Nd\n0.998140 0.498954 0.498427 Sb\n0.501873 0.001012 0.001859 Sb\n0.305709 0.717554 0.053363 O\n0.807073 0.785374 0.549261 O\n0.789805 0.806684 0.955636 O\n0.284368 0.697539 0.451905 O\n0.212238 0.192678 0.050469 O\n0.409587 0.972042 0.758428 O\n0.602126 0.029789 0.243270 O\n0.091649 0.470512 0.741635 O\n0.186457 0.211618 0.446707 O\n0.907335 0.533446 0.255988 O\n0.708007 0.306924 0.545508 O\n0.691465 0.288002 0.949717 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.470040534964601,
"density_atomic": 0.07712846250654753,
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"formula_full": "Li2 La3 Nd1 Sb2 O12",
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{
"id": "jvasp-43504",
"created_at": "2022-09-04T14:36:45.955594Z",
"updated_at": "2022-09-04T14:36:45.955623Z",
"structure_string": "Li4 V4 F16\n1.0\n5.096884 4.479366 -0.030698\n-5.096884 4.479366 0.030698\n-2.194465 0.000000 6.827831\nLi V F\n4 4 16\ndirect\n0.272794 0.727207 0.387817 Li\n0.252062 0.252062 0.000000 Li\n0.747939 0.747939 -0.000000 Li\n0.727207 0.272794 0.612182 Li\n0.204817 0.795183 0.867200 V\n0.188108 0.188108 0.500000 V\n0.811893 0.811893 0.500000 V\n0.795184 0.204817 0.132800 V\n0.515228 0.187743 0.108259 F\n0.808012 0.191989 0.878030 F\n0.464786 0.191495 0.519300 F\n0.808506 0.535215 0.519300 F\n0.797011 0.896428 0.210471 F\n0.103573 0.202989 0.210471 F\n0.896428 0.797010 0.789529 F\n0.191989 0.808012 0.121970 F\n0.191495 0.464785 0.480700 F\n0.535216 0.808506 0.480700 F\n0.812258 0.484773 0.108259 F\n0.484774 0.812258 0.891741 F\n0.187743 0.515227 0.891741 F\n0.134635 0.865366 0.544652 F\n0.202990 0.103573 0.789529 F\n0.865366 0.134635 0.455348 F\n",
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"formula_full": "Li4 V4 F16",
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{
"id": "jvasp-27536",
"created_at": "2022-09-04T14:38:04.229362Z",
"updated_at": "2022-09-04T14:38:04.229389Z",
"structure_string": "Ca8 Pt2 O12\n1.0\n6.582683 -0.003353 -0.066950\n-0.067600 6.582336 -0.066950\n-0.003320 -0.003353 6.583022\nCa Pt O\n8 2 12\ndirect\n0.750000 0.750001 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.613625 0.886376 0.250000 Ca\n0.250000 0.613626 0.886374 Ca\n0.886374 0.250001 0.613625 Ca\n0.386375 0.113626 0.750000 Ca\n0.750000 0.386375 0.113625 Ca\n0.113625 0.750001 0.386375 Ca\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500001 0.500000 Pt\n0.928618 0.701351 0.054052 O\n0.201350 0.428618 0.554052 O\n0.445947 0.798651 0.571382 O\n0.571382 0.445948 0.798650 O\n0.798650 0.571383 0.445947 O\n0.298650 0.945948 0.071382 O\n0.071382 0.298651 0.945947 O\n0.945947 0.071383 0.298650 O\n0.554052 0.201351 0.428618 O\n0.428618 0.554053 0.201350 O\n0.054052 0.928619 0.701350 O\n0.701350 0.054053 0.928618 O\n",
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"formula_full": "Ca8 Pt2 O12",
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{
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"created_at": "2022-09-04T14:37:06.509736Z",
"updated_at": "2022-09-04T14:37:06.509756Z",
"structure_string": "Ca8 Pt2 O12\n1.0\n6.582683 -0.003353 -0.066950\n-0.067600 6.582336 -0.066950\n-0.003320 -0.003353 6.583022\nCa Pt O\n8 2 12\ndirect\n0.750000 0.750001 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.613625 0.886376 0.250000 Ca\n0.250000 0.613626 0.886374 Ca\n0.886374 0.250001 0.613625 Ca\n0.386375 0.113626 0.750000 Ca\n0.750000 0.386375 0.113625 Ca\n0.113625 0.750001 0.386375 Ca\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500001 0.500000 Pt\n0.928618 0.701351 0.054052 O\n0.201350 0.428618 0.554052 O\n0.445947 0.798651 0.571382 O\n0.571382 0.445948 0.798650 O\n0.798650 0.571383 0.445947 O\n0.298650 0.945948 0.071382 O\n0.071382 0.298651 0.945947 O\n0.945947 0.071383 0.298650 O\n0.554052 0.201351 0.428618 O\n0.428618 0.554053 0.201350 O\n0.054052 0.928619 0.701350 O\n0.701350 0.054053 0.928618 O\n",
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}
]
}