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{
"id": "jvasp-50446",
"created_at": "2022-09-04T14:37:19.276825Z",
"updated_at": "2022-09-04T14:37:19.276862Z",
"structure_string": "Y4 Pt4 O14\n1.0\n0.000000 5.124835 5.124835\n5.124835 0.000000 5.124835\n5.124835 5.124835 0.000000\nY Pt O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.909073 0.340926 0.909073 O\n0.624999 0.624999 0.624999 O\n0.340926 0.340926 0.909073 O\n0.909073 0.909073 0.340926 O\n0.340926 0.909073 0.340926 O\n0.090926 0.659073 0.090926 O\n0.090926 0.090926 0.659073 O\n0.375000 0.375000 0.375000 O\n0.659073 0.659073 0.090926 O\n0.090926 0.659073 0.659073 O\n0.909073 0.340926 0.340926 O\n0.659073 0.090926 0.090926 O\n0.659073 0.090926 0.659073 O\n0.340926 0.909073 0.909073 O\n",
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{
"id": "jvasp-54937",
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"updated_at": "2022-09-04T14:38:29.619416Z",
"structure_string": "Pr3 Co9\n1.0\n4.850249 0.001461 7.303300\n2.205303 4.319902 7.303300\n0.002385 0.001461 8.767159\nPr Co\n3 9\ndirect\n0.860085 0.860084 0.860084 Pr\n0.139916 0.139916 0.139916 Pr\n0.000000 0.000000 0.000000 Pr\n0.915312 0.423683 0.423684 Co\n0.331925 0.331924 0.331924 Co\n0.576316 0.576316 0.084688 Co\n0.423685 0.423683 0.915311 Co\n0.668076 0.668075 0.668075 Co\n0.423684 0.915311 0.423684 Co\n0.576317 0.084688 0.576316 Co\n0.500001 0.500000 0.500000 Co\n0.084689 0.576316 0.576316 Co\n",
"nsites": 12,
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"elements": [
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{
"id": "jvasp-113202",
"created_at": "2022-09-04T14:38:47.080233Z",
"updated_at": "2022-09-04T14:38:47.080262Z",
"structure_string": "Li5 Mn3 Co2 O10\n1.0\n4.775316 -0.007849 -1.612882\n-1.255368 4.734347 -1.244509\n-0.036629 0.072067 7.593426\nLi Mn Co O\n5 3 2 10\ndirect\n0.092555 0.799261 0.583538 Li\n0.715362 0.616927 0.223986 Li\n0.500000 0.500001 0.500001 Li\n0.284639 0.383074 0.776015 Li\n0.907446 0.200740 0.416463 Li\n0.500000 -0.000000 0.000000 Mn\n0.108150 0.311877 0.110349 Mn\n0.891850 0.688124 0.889652 Mn\n0.697711 0.100010 0.696520 Co\n0.302289 0.899991 0.303481 Co\n0.710662 0.329995 0.953983 O\n0.908904 0.931709 0.143265 O\n0.289338 0.670006 0.046018 O\n0.680052 0.870425 0.454521 O\n0.524455 0.768680 0.761947 O\n0.113519 0.557751 0.337903 O\n0.886481 0.442250 0.662098 O\n0.475545 0.231321 0.238054 O\n0.319948 0.129576 0.545480 O\n0.091096 0.068292 0.856736 O\n",
"nsites": 20,
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{
"id": "jvasp-47594",
"created_at": "2022-09-04T14:38:11.603394Z",
"updated_at": "2022-09-04T14:38:11.603422Z",
"structure_string": "Li4 V3 Si1 O10\n1.0\n5.077964 0.018410 0.009669\n0.008896 6.014730 0.011295\n-2.518573 -0.059584 7.711640\nLi V Si O\n4 3 1 10\ndirect\n0.020759 0.345540 0.889209 Li\n0.628755 0.356391 0.125609 Li\n0.136546 0.659790 0.113270 Li\n0.523249 0.654031 0.899509 Li\n0.438247 0.158711 0.721714 V\n0.207257 0.158731 0.283818 V\n0.931039 0.834163 0.705736 V\n0.708867 0.845605 0.276542 Si\n0.767313 0.765846 0.479281 O\n0.887212 0.652563 0.858213 O\n0.528894 0.665446 0.140729 O\n0.025440 0.347845 0.133416 O\n0.806235 0.108635 0.749865 O\n0.256680 0.239996 0.502445 O\n0.549287 0.093781 0.252190 O\n0.298255 0.882012 0.749367 O\n0.397947 0.341486 0.876663 O\n0.012023 0.889434 0.242420 O\n",
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{
"id": "jvasp-97968",
"created_at": "2022-09-04T14:35:56.093498Z",
"updated_at": "2022-09-04T14:35:56.093518Z",
"structure_string": "La2 P6 O18\n1.0\n7.133655 0.024868 0.000000\n-1.841597 6.891892 0.000000\n-0.000000 -0.000000 7.376673\nLa P O\n2 6 18\ndirect\n0.127534 0.127534 0.250000 La\n0.872466 0.872466 0.750000 La\n0.747341 0.747341 0.250000 P\n0.252659 0.252659 0.750000 P\n0.317359 0.665950 0.203068 P\n0.682641 0.334050 0.703068 P\n0.665950 0.317359 0.296931 P\n0.334050 0.682641 0.796931 P\n0.173665 0.781169 0.794306 O\n0.826335 0.218831 0.294307 O\n0.781170 0.173665 0.705693 O\n0.218830 0.826335 0.205693 O\n0.134319 0.177994 0.917087 O\n0.253145 0.470680 0.705213 O\n0.822007 0.865681 0.082913 O\n0.621331 0.378669 0.500000 O\n0.378669 0.621331 0.000000 O\n0.477123 0.220397 0.210536 O\n0.522877 0.779603 0.710536 O\n0.220397 0.477122 0.289464 O\n0.779604 0.522878 0.789463 O\n0.529320 0.746855 0.294786 O\n0.470680 0.253146 0.794786 O\n0.746855 0.529320 0.205214 O\n0.177994 0.134319 0.582913 O\n0.865681 0.822006 0.417087 O\n",
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"elements": [
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"volume": 363.0073814890393,
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"formula_full": "La2 P6 O18",
"formula_reduced": "La(PO3)3",
"formula_anonymous": "AB3C9",
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"spacegroup": 20
},
{
"id": "jvasp-112121",
"created_at": "2022-09-04T14:38:42.774105Z",
"updated_at": "2022-09-04T14:38:42.774136Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.290473 -0.142703 0.025204\n1.690745 4.084764 0.733509\n-0.078097 0.061539 9.827356\nSn H C F\n2 8 4 4\ndirect\n0.853086 0.365795 0.988911 Sn\n0.175558 0.104015 0.507894 Sn\n0.216533 0.922410 0.192936 H\n0.239139 0.434733 0.266267 H\n0.812103 0.547462 0.303888 H\n0.789493 0.035154 0.230552 H\n0.892095 0.608934 0.725947 H\n0.136573 0.860909 0.770868 H\n0.400196 0.087690 0.762461 H\n0.628458 0.382169 0.734338 H\n0.874256 0.374327 0.768290 C\n0.989523 0.126975 0.201603 C\n0.039108 0.342905 0.295208 C\n0.154400 0.095518 0.728511 C\n0.698957 0.989718 0.504530 F\n0.329703 0.480095 0.992207 F\n0.699961 0.854689 0.993569 F\n0.328759 0.615112 0.503262 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.5178318421294854,
"density_atomic": 0.10319546517070276,
"volume": 174.42626931546803,
"volume_molar": 5.835664144774541,
"formula_full": "Sn2 H8 C4 F4",
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{
"id": "jvasp-100622",
"created_at": "2022-09-04T14:36:40.224093Z",
"updated_at": "2022-09-04T14:36:40.224108Z",
"structure_string": "Ti3 Mn3 As3\n1.0\n6.405151 0.000000 -0.000000\n-3.202575 5.547024 0.000000\n0.000000 -0.000000 3.522364\nTi Mn As\n3 3 3\ndirect\n0.588776 -0.000000 0.000000 Ti\n-0.000001 0.588775 0.000000 Ti\n0.411224 0.411224 0.000000 Ti\n0.248570 -0.000000 0.499999 Mn\n-0.000000 0.248569 0.499999 Mn\n0.751429 0.751430 0.499999 Mn\n0.333332 0.666666 0.499999 As\n0.666666 0.333333 0.499999 As\n0.000000 0.000000 0.000000 As\n",
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"density": 7.07455689332535,
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"volume": 125.14792444881844,
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"formula_full": "Ti3 Mn3 As3",
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"spacegroup": 189
},
{
"id": "jvasp-97338",
"created_at": "2022-09-04T14:35:49.898127Z",
"updated_at": "2022-09-04T14:35:49.898153Z",
"structure_string": "Si4 P8 O28\n1.0\n4.719719 0.093114 0.000000\n0.013549 7.652106 0.000000\n0.000000 0.000000 12.040985\nSi P O\n4 8 28\ndirect\n0.283959 0.347643 0.849299 Si\n0.216041 0.152357 0.349299 Si\n0.783960 0.847643 0.650701 Si\n0.716041 0.652357 0.150701 Si\n0.715570 0.052485 0.195405 P\n0.302848 0.804393 0.482501 P\n0.284430 0.947515 0.804595 P\n0.215570 0.552486 0.304595 P\n0.802848 0.304393 0.017500 P\n0.697153 0.195607 0.517500 P\n0.784430 0.447514 0.695406 P\n0.197153 0.695607 0.982501 P\n0.085407 0.864899 0.566848 O\n0.828816 0.435420 0.112319 O\n0.671184 0.064579 0.612319 O\n0.171184 0.564580 0.887682 O\n0.328816 0.935421 0.387682 O\n0.585407 0.364899 0.933153 O\n0.914594 0.135101 0.433153 O\n0.414593 0.635101 0.066848 O\n0.512225 0.168528 0.261945 O\n0.910342 0.739638 0.035383 O\n0.987775 0.331472 0.761945 O\n0.487775 0.831472 0.738056 O\n0.012225 0.668528 0.238055 O\n0.021686 0.067177 0.233964 O\n0.478314 0.432823 0.733964 O\n0.978314 0.932823 0.766036 O\n0.521686 0.567177 0.266036 O\n0.410342 0.239638 0.464617 O\n0.610168 0.867446 0.186727 O\n0.389832 0.132554 0.813274 O\n0.110168 0.367446 0.313273 O\n0.202365 0.624529 0.430195 O\n0.297636 0.875471 0.930196 O\n0.797636 0.375471 0.569805 O\n0.702365 0.124529 0.069805 O\n0.589658 0.760362 0.535383 O\n0.889832 0.632554 0.686727 O\n0.089658 0.260362 0.964617 O\n",
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"formula_full": "Si4 P8 O28",
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"spacegroup": 14
},
{
"id": "jvasp-112228",
"created_at": "2022-09-04T14:38:42.200195Z",
"updated_at": "2022-09-04T14:38:42.200228Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n5.151120 0.108020 0.995116\n0.838588 5.580411 2.409430\n0.234191 0.115353 6.130615\nSn H C F\n2 8 4 4\ndirect\n0.412881 0.342053 0.576878 Sn\n0.912882 0.823867 0.095064 Sn\n0.083147 0.393043 0.079799 H\n0.296203 0.775989 0.592060 H\n0.484300 0.593437 0.829953 H\n0.898101 0.568205 0.839214 H\n0.398135 0.086216 0.321201 H\n0.796265 0.839062 0.528967 H\n-0.015670 0.076975 0.346409 H\n0.583148 0.326829 0.146060 H\n0.315643 0.603916 0.747102 C\n0.063160 0.564042 0.923630 C\n0.563181 0.170640 0.317046 C\n0.815681 0.994116 0.356901 C\n0.209925 0.066813 0.856205 F\n0.543101 0.685810 0.229379 F\n0.709909 0.103250 0.819838 F\n0.043112 0.476381 0.438764 F\n",
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"formula_full": "Sn2 H8 C4 F4",
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"spacegroup": 9
},
{
"id": "jvasp-112188",
"created_at": "2022-09-04T14:38:44.075492Z",
"updated_at": "2022-09-04T14:38:44.075518Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n5.151551 0.109811 0.992722\n0.837325 5.580919 2.408254\n0.236630 0.115782 6.130293\nSn H C F\n2 8 4 4\ndirect\n0.444353 0.531875 0.525746 Sn\n0.944362 0.050058 0.007564 Sn\n0.959096 0.305815 0.263373 H\n0.372913 0.280525 0.272648 H\n0.561024 0.097970 0.510533 H\n0.774019 0.480861 0.022770 H\n0.273974 0.547088 0.956525 H\n0.872892 0.797020 0.756153 H\n0.061037 0.034901 0.573658 H\n0.459073 0.787683 0.781496 H\n0.541575 0.270035 0.355499 C\n0.794045 0.309910 0.178975 C\n0.294017 0.703296 0.785579 C\n0.041563 0.879843 0.745700 C\n0.147556 0.770734 0.282667 F\n0.814077 0.397505 0.663906 F\n0.647533 0.807019 0.246475 F\n0.314098 0.188197 0.873198 F\n",
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{
"id": "jvasp-44733",
"created_at": "2022-09-04T14:38:10.409339Z",
"updated_at": "2022-09-04T14:38:10.409370Z",
"structure_string": "Li4 V4 Co2 O12\n1.0\n5.025161 -0.060065 0.000000\n-2.577254 4.314349 -0.000000\n0.000000 -0.000000 10.115940\nLi V Co O\n4 4 2 12\ndirect\n0.174093 0.674093 0.750000 Li\n0.325908 0.825908 0.250000 Li\n0.674093 0.174093 0.750000 Li\n0.825908 0.325908 0.250000 Li\n0.151827 0.848174 0.500000 V\n0.348174 0.651827 0.000000 V\n0.651827 0.348174 0.000000 V\n0.848174 0.151827 0.500000 V\n0.000000 0.000000 0.000000 Co\n0.500001 0.500001 0.500000 Co\n0.503635 0.139518 0.393189 O\n0.852635 0.852635 0.386757 O\n0.360483 -0.003635 0.893189 O\n0.647367 0.647367 0.886757 O\n0.352634 0.352634 0.113243 O\n0.003636 0.639518 0.106811 O\n0.496366 0.860483 0.606811 O\n0.139518 0.503635 0.393189 O\n-0.003635 0.360482 0.893189 O\n0.860483 0.496366 0.606811 O\n0.147366 0.147366 0.613243 O\n0.639518 0.003636 0.106811 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.10103300660586069,
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"formula_full": "Li4 V4 Co2 O12",
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{
"id": "jvasp-15032",
"created_at": "2022-09-04T14:36:43.893598Z",
"updated_at": "2022-09-04T14:36:43.893620Z",
"structure_string": "Tb2 Ir4\n1.0\n4.647542 0.000000 2.683259\n1.549180 4.381744 2.683259\n-0.000000 0.000000 5.366519\nTb Ir\n2 4\ndirect\n0.125000 0.125000 0.125000 Tb\n0.875000 0.874999 0.875001 Tb\n0.000000 0.499999 0.500000 Ir\n0.500000 -0.000000 0.500000 Ir\n0.500000 0.499999 0.000000 Ir\n0.500000 0.499999 0.500000 Ir\n",
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"formula_full": "Tb2 Ir4",
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}
]
}