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{
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{
"id": "jvasp-116517",
"created_at": "2022-09-04T14:38:42.570304Z",
"updated_at": "2022-09-04T14:38:42.570319Z",
"structure_string": "Li3 V3 Co1 O8\n1.0\n3.263798 -0.020614 9.716512\n-1.675910 2.867215 9.698101\n-0.059193 -0.004103 14.555426\nLi V Co O\n3 3 1 8\ndirect\n-0.000061 0.506681 0.496798 Li\n0.506612 0.000039 0.496798 Li\n0.493150 0.493415 0.510183 Li\n0.000022 0.519710 0.987242 V\n0.519762 -0.000002 0.987196 V\n0.480284 0.480252 0.026679 V\n0.000037 -0.000012 -0.001613 Co\n-0.000027 0.000007 0.258933 O\n-0.000034 0.508203 0.252462 O\n0.508166 0.000004 0.252467 O\n0.000061 -0.000009 0.750445 O\n0.491809 0.491818 0.268829 O\n0.000079 0.492868 0.742583 O\n0.492974 -0.000045 0.742599 O\n0.507184 0.507091 0.728370 O\n",
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{
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"structure_string": "Li4 Si4 Ni2 O12\n1.0\n4.656917 0.000000 0.000000\n0.000000 5.318425 0.274083\n0.000000 0.137835 9.539309\nLi Si Ni O\n4 4 2 12\ndirect\n0.195900 0.670559 0.674598 Li\n0.708173 0.839120 0.517845 Li\n0.208172 0.160878 0.482155 Li\n0.695900 0.329439 0.325402 Li\n0.218730 0.134332 0.824587 Si\n0.715339 0.309601 0.656737 Si\n0.215339 0.690397 0.343263 Si\n0.718730 0.865666 0.175413 Si\n0.620390 0.618092 0.889107 Ni\n0.120390 0.381906 0.110893 Ni\n0.368331 0.850802 0.206325 O\n0.857567 0.728432 0.325953 O\n0.278750 0.394977 0.318976 O\n0.301326 0.802076 0.490095 O\n0.801326 0.197923 0.509905 O\n0.323352 0.328970 0.941501 O\n0.357566 0.271566 0.674047 O\n0.868331 0.149196 0.793675 O\n0.307847 0.842823 0.838203 O\n0.807847 0.157175 0.161797 O\n0.778750 0.605021 0.681023 O\n0.823353 0.671028 0.058499 O\n",
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"formula_full": "Li4 Si4 Ni2 O12",
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{
"id": "jvasp-112061",
"created_at": "2022-09-04T14:38:43.672595Z",
"updated_at": "2022-09-04T14:38:43.672612Z",
"structure_string": "Ti1 H8 C5 O4\n1.0\n4.837181 0.176794 0.537790\n0.602942 6.210730 4.091691\n-0.211568 0.321082 6.074237\nTi H C O\n1 8 5 4\ndirect\n0.635449 0.564601 0.075848 Ti\n0.127513 0.244181 0.901857 H\n0.514658 0.980213 -0.135267 H\n0.019931 0.165402 0.322849 H\n0.458941 0.324425 0.751158 H\n0.686947 0.113207 0.470587 H\n0.860048 0.906340 0.009008 H\n0.561710 0.854834 0.222763 H\n0.736022 0.178950 0.137752 H\n0.650083 0.860433 0.047859 C\n0.793822 0.214151 0.279316 C\n0.119506 0.453080 0.467867 C\n0.184636 0.569196 0.772259 C\n0.234590 0.380235 0.738470 C\n0.296954 0.505643 0.276527 O\n0.394067 0.656074 0.759955 O\n0.866695 0.459804 0.437146 O\n-0.059086 0.632077 0.814907 O\n",
"nsites": 18,
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{
"id": "jvasp-112694",
"created_at": "2022-09-04T14:38:43.408957Z",
"updated_at": "2022-09-04T14:38:43.408997Z",
"structure_string": "Ca2 Sm2 Cr2 O8\n1.0\n6.453499 -0.040112 0.000000\n-4.233633 4.870894 0.000000\n-0.000000 -0.000000 5.559941\nCa Sm Cr O\n2 2 2 8\ndirect\n0.896171 0.103830 0.515259 Ca\n0.103829 0.896170 0.015259 Ca\n0.611502 0.388498 0.481918 Sm\n0.388498 0.611502 0.981918 Sm\n0.249557 0.750442 0.498414 Cr\n0.750443 0.249557 0.998414 Cr\n0.525401 0.977935 0.251468 O\n0.474599 0.022065 0.751468 O\n0.977936 0.525401 0.751468 O\n0.022065 0.474599 0.251468 O\n0.083206 0.916793 0.436542 O\n0.423091 0.576909 0.564930 O\n0.916794 0.083206 0.936542 O\n0.576910 0.423090 0.064930 O\n",
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{
"id": "jvasp-111099",
"created_at": "2022-09-04T14:38:37.050690Z",
"updated_at": "2022-09-04T14:38:37.050723Z",
"structure_string": "Ca1 Mg1 P2 Se6\n1.0\n5.873482 -0.116906 5.085376\n2.253175 5.425371 5.085376\n-0.178969 -0.116906 7.767033\nCa Mg P Se\n1 1 2 6\ndirect\n0.828929 0.828926 0.828929 Ca\n0.171292 0.171291 0.171292 Mg\n0.555197 0.555195 0.555197 P\n0.443591 0.443590 0.443591 P\n0.916625 0.272936 0.573782 Se\n0.573782 0.916624 0.272938 Se\n0.272938 0.573780 0.916625 Se\n0.110653 0.754797 0.372200 Se\n0.372200 0.110651 0.754798 Se\n0.754798 0.372199 0.110653 Se\n",
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],
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"volume": 256.74525388012074,
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"formula_full": "Ca1 Mg1 P2 Se6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 146
},
{
"id": "jvasp-100544",
"created_at": "2022-09-04T14:38:39.656454Z",
"updated_at": "2022-09-04T14:38:39.656475Z",
"structure_string": "Sr2 Mn1 Sb1 O6\n1.0\n4.814811 -0.031884 -3.075183\n-1.461620 4.587710 -3.075183\n0.023468 0.031884 5.713021\nSr Mn Sb O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500001 Sr\n0.500000 0.500000 0.000001 Mn\n0.000000 0.000000 0.000000 Sb\n0.238568 0.238568 0.000000 O\n0.761432 0.761433 0.000001 O\n0.209386 0.301583 0.510969 O\n0.790615 0.698417 0.489033 O\n0.301583 0.790615 0.092198 O\n0.698417 0.209385 0.907803 O\n",
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"formula_full": "Sr2 Mn1 Sb1 O6",
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{
"id": "jvasp-112642",
"created_at": "2022-09-04T14:38:42.670951Z",
"updated_at": "2022-09-04T14:38:42.670971Z",
"structure_string": "Sr4 Al6 Mo1 O16\n1.0\n7.740985 0.003553 -2.817165\n-3.794571 6.747154 -2.817165\n-0.002077 -0.003553 8.237673\nSr Al Mo O\n4 6 1 16\ndirect\n0.491622 0.991622 0.983244 Sr\n0.008377 0.991622 0.499999 Sr\n0.008377 0.508377 0.016754 Sr\n0.491622 0.508377 0.499999 Sr\n0.747593 0.495715 0.251876 Al\n0.250000 0.750000 0.499999 Al\n0.504284 0.756161 0.251876 Al\n0.749999 0.250000 0.499999 Al\n0.504284 0.252406 0.748122 Al\n0.243838 0.495716 0.748122 Al\n0.000000 0.000000 0.000000 Mo\n0.338003 0.661996 -0.000001 O\n0.045364 0.891842 0.153519 O\n0.108157 0.954636 0.846479 O\n0.338003 0.338004 0.676006 O\n0.668064 0.333301 0.334762 O\n0.348790 0.695007 0.346215 O\n0.997424 0.651209 0.346214 O\n0.661996 0.338003 -0.000001 O\n0.661996 0.661996 0.323991 O\n0.998538 0.333301 0.665235 O\n0.348790 0.002575 0.653783 O\n0.108157 0.261677 0.153520 O\n0.304992 0.651209 0.653783 O\n0.666698 0.001461 0.334762 O\n0.666698 0.331935 0.665236 O\n0.738322 0.891842 0.846478 O\n",
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{
"id": "jvasp-116687",
"created_at": "2022-09-04T14:38:42.674848Z",
"updated_at": "2022-09-04T14:38:42.674876Z",
"structure_string": "La6 Co1 Si2 S14\n1.0\n10.291446 0.000000 0.000000\n-5.145723 8.912653 0.000000\n-0.000000 -0.000000 5.782303\nLa Co Si S\n6 1 2 14\ndirect\n0.643573 0.874328 0.247691 La\n0.125672 0.769245 0.247691 La\n0.230755 0.356427 0.247691 La\n0.355649 0.127251 0.750369 La\n0.872749 0.228398 0.750369 La\n0.771602 0.644351 0.750369 La\n0.000000 0.000000 0.482793 Co\n0.333334 0.666666 0.827365 Si\n0.666667 0.333333 0.333747 Si\n0.238806 0.082705 0.250312 S\n0.153353 0.238945 0.720242 S\n0.085594 0.846647 0.720242 S\n0.761055 0.914406 0.720242 S\n0.887949 0.473761 0.471793 S\n0.585813 0.112051 0.471793 S\n0.475536 0.587888 0.966538 S\n0.112352 0.524464 0.966538 S\n0.412112 0.887648 0.966538 S\n0.917295 0.156101 0.250312 S\n0.666667 0.333333 0.968700 S\n0.333334 0.666666 0.462719 S\n0.526239 0.414187 0.471793 S\n0.843900 0.761194 0.250312 S\n",
"nsites": 23,
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"elements": [
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],
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{
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"created_at": "2022-09-04T14:38:42.681082Z",
"updated_at": "2022-09-04T14:38:42.681110Z",
"structure_string": "In3 Cu3 Si1 Se8\n1.0\n5.829578 -0.000000 0.000000\n0.000000 5.829578 0.000000\n-0.000000 -0.000000 11.142995\nIn Cu Si Se\n3 3 1 8\ndirect\n0.500000 0.000000 0.264493 In\n-0.000000 0.500000 0.735507 In\n0.500000 0.500000 -0.000000 In\n-0.000000 0.500000 0.268445 Cu\n0.500000 0.000000 0.731556 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Si\n0.766193 0.262257 0.400268 Se\n0.252944 0.780876 0.866935 Se\n0.233808 0.737744 0.400268 Se\n0.747057 0.219124 0.866935 Se\n0.219124 0.252944 0.133066 Se\n0.737744 0.766193 0.599732 Se\n0.780876 0.747057 0.133066 Se\n0.262257 0.233808 0.599732 Se\n",
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],
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"formula_full": "In3 Cu3 Si1 Se8",
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},
{
"id": "jvasp-110913",
"created_at": "2022-09-04T14:38:38.289805Z",
"updated_at": "2022-09-04T14:38:38.289824Z",
"structure_string": "Y1 Cr2 Si2 C1\n1.0\n3.956053 -0.000000 0.000000\n0.000000 3.956053 0.000000\n-0.000000 -0.000000 5.237356\nY Cr Si C\n1 2 2 1\ndirect\n0.000000 0.000000 0.500000 Y\n-0.000000 0.500000 -0.000000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.500000 0.500000 0.271932 Si\n0.500000 0.500000 0.728069 Si\n0.000000 0.000000 0.000000 C\n",
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},
{
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"created_at": "2022-09-04T14:38:42.612424Z",
"updated_at": "2022-09-04T14:38:42.612451Z",
"structure_string": "Sn1 H16 C9 O6\n1.0\n4.792273 -0.004336 -0.418844\n-0.471368 6.277800 -1.412228\n0.235952 0.015007 9.262890\nSn H C O\n1 16 9 6\ndirect\n0.943792 0.921931 0.101635 Sn\n0.166210 0.452911 0.504227 H\n0.977309 0.741686 0.841852 H\n0.296484 0.614905 0.678939 H\n0.731887 0.715129 0.571525 H\n0.427574 0.782682 0.479632 H\n0.435359 0.440993 0.285048 H\n0.775230 0.403512 0.359222 H\n0.297745 0.047432 0.308528 H\n0.141523 0.093844 0.577739 H\n0.598595 0.232702 0.518648 H\n0.669357 0.383134 0.701371 H\n0.509883 0.450902 0.938675 H\n0.216716 0.409360 0.039444 H\n0.043307 0.398457 0.789545 H\n0.987899 0.143969 0.823327 H\n0.418819 0.030733 0.691409 H\n0.343235 0.333385 0.949602 C\n0.151563 0.259936 0.806436 C\n0.499603 0.321124 0.615593 C\n0.301011 0.163683 0.668833 C\n0.542785 0.647832 0.499080 C\n0.357857 0.510856 0.576333 C\n0.749911 0.666858 0.259164 C\n0.470125 0.151441 0.999926 C\n0.626644 0.522938 0.348279 C\n0.609557 0.818620 0.226240 O\n0.829603 0.723625 0.906826 O\n0.135578 0.119645 0.280265 O\n0.327370 0.976278 0.993087 O\n0.729004 0.177975 0.049563 O\n-0.006226 0.646359 0.211837 O\n",
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"formula_full": "Sn1 H16 C9 O6",
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},
{
"id": "jvasp-112402",
"created_at": "2022-09-04T14:38:39.737340Z",
"updated_at": "2022-09-04T14:38:39.737363Z",
"structure_string": "Sr4 V2 Mo2 O12\n1.0\n6.412640 -0.000007 2.242669\n-3.206259 5.540200 2.275422\n0.000127 -0.000007 6.793492\nSr V Mo O\n4 2 2 12\ndirect\n0.500001 0.500000 0.500000 Sr\n0.000000 0.499999 0.000001 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000001 0.499998 Sr\n0.000000 -0.000001 0.999999 V\n0.500000 0.999999 0.500000 V\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 -0.000000 Mo\n1.000000 0.247102 0.752898 O\n0.499999 0.247103 0.252896 O\n0.252898 0.752895 0.500002 O\n0.752895 0.752894 0.000001 O\n0.747103 0.247103 0.499999 O\n0.749999 -0.000000 0.249999 O\n0.250002 0.500000 0.249998 O\n0.749998 0.499999 0.750002 O\n0.500001 0.752895 0.747103 O\n0.250001 -0.000001 0.750000 O\n0.247105 0.247104 0.999999 O\n0.999999 0.752897 0.247104 O\n",
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"elements": [
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],
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"density": 5.753409975999617,
"density_atomic": 0.08286620768312353,
"volume": 241.35290559547576,
"volume_molar": 7.267305851654734,
"formula_full": "Sr4 V2 Mo2 O12",
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}
]
}