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{
"id": "jvasp-46701",
"created_at": "2022-09-04T14:38:33.313569Z",
"updated_at": "2022-09-04T14:38:33.313596Z",
"structure_string": "Li4 V3 Ni3 Sb2 O16\n1.0\n5.840201 -0.000217 0.001083\n-2.919994 5.087607 0.009213\n-0.001800 -0.074620 9.690303\nLi V Ni Sb O\n4 3 3 2 16\ndirect\n0.339464 0.678955 0.104712 Li\n-0.000520 -0.001023 0.011852 Li\n0.997332 0.994686 0.508706 Li\n0.667668 0.335331 0.595023 Li\n0.173972 0.819939 0.784066 V\n0.645934 0.819928 0.784076 V\n0.825137 0.650301 0.278239 V\n0.343976 0.176164 0.287360 Ni\n0.832167 0.176166 0.287359 Ni\n0.172346 0.344713 0.788642 Ni\n0.329556 0.659129 0.503939 Sb\n0.661432 0.322884 0.011321 Sb\n0.831735 0.663498 0.898008 O\n0.322586 0.151434 0.903599 O\n0.682871 0.365761 0.395009 O\n0.971465 0.499343 0.150989 O\n0.527851 0.499339 0.150986 O\n0.157965 0.315946 0.409557 O\n0.493609 0.529494 0.656979 O\n0.483392 0.966797 0.655037 O\n0.669475 0.827720 0.402578 O\n0.991225 0.982473 0.200352 O\n0.991983 0.983991 0.700263 O\n0.343740 0.687518 0.902062 O\n0.520420 0.040867 0.158267 O\n0.158224 0.827720 0.402581 O\n0.035874 0.529494 0.656980 O\n0.828825 0.151430 0.903600 O\n",
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"formula_full": "Li4 V3 Ni3 Sb2 O16",
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{
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"updated_at": "2022-09-04T14:35:45.972539Z",
"structure_string": "K8 Te2 P8 H20 O40\n1.0\n4.782786 5.686005 -0.763279\n-4.782786 5.686005 0.763279\n0.087978 -0.000000 16.919907\nK Te P H O\n8 2 8 20 40\ndirect\n0.076500 0.076500 0.250000 K\n0.923501 0.923501 0.750000 K\n0.204906 0.547647 0.930816 K\n0.547647 0.204906 0.569184 K\n0.795095 0.452354 0.069184 K\n0.452354 0.795095 0.430816 K\n0.290060 0.290059 0.750000 K\n0.709941 0.709941 0.250000 K\n0.000000 -0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.645054 0.233624 0.263902 P\n0.233624 0.645054 0.236098 P\n0.354947 0.766377 0.736098 P\n0.766377 0.354947 0.763902 P\n0.348401 0.365211 0.133326 P\n0.365211 0.348401 0.366674 P\n0.651600 0.634790 0.866674 P\n0.634790 0.651600 0.633326 P\n0.790233 0.569773 0.475449 H\n0.569773 0.790232 0.024551 H\n0.209768 0.430227 0.524552 H\n0.430228 0.209768 0.975449 H\n0.896175 0.450581 0.419113 H\n0.450581 0.896175 0.080887 H\n0.103826 0.549420 0.580887 H\n0.549420 0.103826 0.919113 H\n0.001885 0.735037 0.424080 H\n0.735037 0.001885 0.075920 H\n0.187959 0.130011 0.097302 H\n0.264964 0.998115 0.924080 H\n0.734083 0.024087 0.401862 H\n0.024087 0.734083 0.098138 H\n0.265918 0.975914 0.598138 H\n0.975914 0.265918 0.901862 H\n0.869989 0.812042 0.597302 H\n0.812042 0.869989 0.902698 H\n0.130012 0.187959 0.402698 H\n0.998116 0.264964 0.575920 H\n0.842803 0.676048 0.869666 O\n0.323953 0.157198 0.369666 O\n0.157198 0.323953 0.130334 O\n0.442353 0.365224 0.059618 O\n0.557648 0.634777 0.940382 O\n0.365224 0.442353 0.440382 O\n0.676048 0.842803 0.630334 O\n0.634777 0.557648 0.559618 O\n0.956903 0.279153 0.802348 O\n0.653750 0.233938 0.724067 O\n0.043098 0.720848 0.197652 O\n0.720848 0.043098 0.302348 O\n0.233939 0.653750 0.775933 O\n0.766062 0.346251 0.224067 O\n0.346251 0.766062 0.275933 O\n0.421457 0.157699 0.923911 O\n0.157699 0.421457 0.576089 O\n0.279153 0.956903 0.697652 O\n0.443578 0.643502 0.669993 O\n0.207378 0.003216 0.079698 O\n0.556423 0.356498 0.330007 O\n0.578544 0.842302 0.076089 O\n0.003216 0.207378 0.420302 O\n0.792623 0.996785 0.920302 O\n0.996785 0.792623 0.579698 O\n0.994249 0.257868 0.962164 O\n0.257868 0.994249 0.537836 O\n0.005752 0.742133 0.037836 O\n0.742133 0.005752 0.462164 O\n0.165840 0.921728 0.922253 O\n0.921728 0.165840 0.577748 O\n0.834161 0.078273 0.077748 O\n0.078273 0.834161 0.422253 O\n0.466818 0.215874 0.203948 O\n0.215874 0.466818 0.296052 O\n0.533183 0.784127 0.796052 O\n0.784127 0.533183 0.703948 O\n0.356499 0.556423 0.169993 O\n0.643502 0.443578 0.830008 O\n0.842302 0.578544 0.423911 O\n",
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"formula_full": "K8 Te2 P8 H20 O40",
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{
"id": "jvasp-71022",
"created_at": "2022-09-04T14:36:11.553231Z",
"updated_at": "2022-09-04T14:36:11.553247Z",
"structure_string": "Be2 Cr1 Pt1\n1.0\n3.953391 -0.000000 0.000000\n0.000000 3.953391 0.000000\n0.000000 -0.000000 2.841415\nBe Cr Pt\n2 1 1\ndirect\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.000000 0.499999 Cr\n0.500000 0.500000 0.499999 Pt\n",
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"spacegroup": 123
},
{
"id": "jvasp-10901",
"created_at": "2022-09-04T14:37:16.705152Z",
"updated_at": "2022-09-04T14:37:16.705179Z",
"structure_string": "Ca1 Ti4 S8\n1.0\n7.095235 0.078063 0.055199\n3.615222 6.261746 0.000000\n3.615222 2.087249 5.903632\nCa Ti S\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Ca\n-0.000000 0.500000 0.500000 Ti\n0.499999 0.500000 0.000000 Ti\n0.499999 0.500000 0.500000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.247754 0.261592 0.261591 S\n0.247754 0.261592 0.729064 S\n0.247753 0.729064 0.261592 S\n0.732334 0.255888 0.255888 S\n0.267665 0.744113 0.744112 S\n0.752245 0.738409 0.270936 S\n0.752245 0.270936 0.738408 S\n0.752245 0.738409 0.738408 S\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Ca-S-Ti",
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"density_atomic": 0.05004027812574892,
"volume": 259.7907223323499,
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"formula_full": "Ca1 Ti4 S8",
"formula_reduced": "Ca(TiS2)4",
"formula_anonymous": "AB4C8",
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"spacegroup": 166
},
{
"id": "jvasp-15320",
"created_at": "2022-09-04T14:36:42.373267Z",
"updated_at": "2022-09-04T14:36:42.373281Z",
"structure_string": "Ba1 As2 Ru2\n1.0\n3.995822 -0.000000 -1.284075\n-0.412644 3.974458 -1.284075\n-0.002213 -0.002455 6.852302\nBa As Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.648442 0.648441 0.296881 As\n0.351559 0.351558 0.703118 As\n0.250001 0.750000 0.499999 Ru\n0.750000 0.250000 0.499999 Ru\n",
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],
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"volume": 108.797770261382,
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"formula_full": "Ba1 As2 Ru2",
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},
{
"id": "jvasp-110299",
"created_at": "2022-09-04T14:37:56.425822Z",
"updated_at": "2022-09-04T14:37:56.425848Z",
"structure_string": "Cd2 Si2 N4\n1.0\n3.414991 -0.000000 -4.124091\n-3.414991 3.414990 -0.000000\n0.000000 0.000000 8.248182\nCd Si N\n2 2 4\ndirect\n0.000000 0.500000 0.750000 Cd\n-0.000000 -0.000000 0.500000 Cd\n0.000000 0.500000 0.250000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.093873 0.125000 N\n0.500000 0.906127 0.625000 N\n0.312253 0.406127 0.281127 N\n0.687747 0.593873 0.968873 N\n",
"nsites": 8,
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],
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"formula_full": "Cd2 Si2 N4",
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},
{
"id": "jvasp-116761",
"created_at": "2022-09-04T14:38:45.097102Z",
"updated_at": "2022-09-04T14:38:45.097134Z",
"structure_string": "Ca4 Cr8 O16\n1.0\n5.163166 0.003133 -2.981200\n1.710079 11.067089 -2.981206\n0.000045 0.000015 5.962399\nCa Cr O\n4 8 16\ndirect\n0.991860 0.025353 0.008600 Ca\n0.491796 0.525354 0.508569 Ca\n0.318265 0.045459 0.681855 Ca\n0.818244 0.545458 0.181844 Ca\n0.060055 0.800149 0.430104 Cr\n0.069835 0.300159 0.930085 Cr\n0.559991 0.300157 0.930077 Cr\n0.069837 0.300160 0.439918 Cr\n0.569901 0.800160 0.939948 Cr\n0.075260 0.774205 0.924729 Cr\n0.575210 0.274207 0.424706 Cr\n0.569900 0.800159 0.430119 Cr\n0.429271 0.198251 0.057039 O\n0.201113 0.893212 0.798962 O\n0.701062 0.393214 0.298943 O\n0.201114 0.893212 0.295357 O\n0.701062 0.393215 0.795329 O\n0.929339 0.698244 0.557063 O\n0.929340 0.698246 0.070522 O\n0.703965 0.888303 0.296135 O\n0.442887 0.698246 0.070567 O\n0.942836 0.198245 0.570543 O\n0.427664 0.716794 0.572233 O\n0.927582 0.216795 0.072193 O\n0.204691 0.393243 0.298964 O\n0.203900 0.388307 0.796106 O\n0.429272 0.198253 0.570485 O\n0.704753 0.893241 0.798994 O\n",
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{
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"structure_string": "Hf2 Zn1\n1.0\n3.225974 0.000000 -0.000000\n0.000000 3.225974 -0.000000\n-1.612987 -1.612987 5.647956\nHf Zn\n2 1\ndirect\n0.659323 0.659323 0.318647 Hf\n0.340675 0.340675 0.681353 Hf\n0.000000 0.000000 0.000000 Zn\n",
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{
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"structure_string": "Pu2 Ge4\n1.0\n3.849355 0.000000 -1.096049\n-0.312085 3.836683 -1.096049\n0.376905 0.408808 8.631245\nPu Ge\n2 4\ndirect\n0.625001 0.875000 0.750000 Pu\n0.375000 0.125000 0.250000 Pu\n0.204255 0.454253 0.908506 Ge\n0.954254 0.704253 0.408506 Ge\n0.045748 0.295747 0.591493 Ge\n0.795747 0.545746 0.091493 Ge\n",
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},
{
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"structure_string": "Pu2 Ge4\n1.0\n3.849355 0.000000 -1.096049\n-0.312085 3.836683 -1.096049\n0.376905 0.408808 8.631245\nPu Ge\n2 4\ndirect\n0.625001 0.875000 0.750000 Pu\n0.375000 0.125000 0.250000 Pu\n0.204255 0.454253 0.908506 Ge\n0.954254 0.704253 0.408506 Ge\n0.045748 0.295747 0.591493 Ge\n0.795747 0.545746 0.091493 Ge\n",
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},
{
"id": "jvasp-113754",
"created_at": "2022-09-04T14:38:46.097775Z",
"updated_at": "2022-09-04T14:38:46.097805Z",
"structure_string": "N2\n1.0\n2.703714 0.000000 0.000000\n-1.351857 2.341485 -0.000000\n-0.000000 0.000000 3.037324\nN\n2\ndirect\n0.000000 0.000000 0.000000 N\n0.333331 0.666665 0.000000 N\n",
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{
"id": "jvasp-110388",
"created_at": "2022-09-04T14:38:38.952909Z",
"updated_at": "2022-09-04T14:38:38.952927Z",
"structure_string": "Na1 Cr2 Bi1 O6\n1.0\n4.635452 -0.019078 2.683568\n1.538234 4.372827 2.683568\n-0.027053 -0.019078 5.356138\nNa Cr Bi O\n1 2 1 6\ndirect\n0.734383 0.734383 0.734384 Na\n0.989901 0.989902 0.989903 Cr\n0.490127 0.490128 0.490128 Cr\n0.225363 0.225363 0.225363 Bi\n0.683544 0.247305 0.811324 O\n0.247305 0.811324 0.683544 O\n0.811323 0.683543 0.247307 O\n0.181811 0.311584 0.758857 O\n0.758857 0.181810 0.311585 O\n0.311584 0.758857 0.181811 O\n",
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}
]
}