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{
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{
"id": "jvasp-12160",
"created_at": "2022-09-04T14:36:56.952674Z",
"updated_at": "2022-09-04T14:36:56.952694Z",
"structure_string": "Al2 Si4 O11\n1.0\n2.670256 4.602355 -0.570601\n-2.479731 4.603478 0.383962\n-0.067179 0.003408 9.466700\nAl Si O\n2 4 11\ndirect\n0.312236 0.374911 -0.000191 Al\n0.687765 0.625088 0.000191 Al\n0.266294 0.745609 0.702236 Si\n0.733707 0.254391 0.297764 Si\n0.911593 0.452814 0.700869 Si\n0.088408 0.547185 0.299131 Si\n0.901153 0.415496 0.367586 O\n0.098848 0.584503 0.632414 O\n0.439985 0.339091 0.368228 O\n0.560016 0.660909 0.631772 O\n0.616402 0.393498 0.124991 O\n0.948400 0.476754 0.874328 O\n0.037819 0.107161 0.675916 O\n0.383598 0.606501 0.875009 O\n0.500000 -0.000001 0.000000 O\n0.051601 0.523245 0.125672 O\n0.962181 0.892838 0.324084 O\n",
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{
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"structure_string": "Cr4 Cu1 O12\n1.0\n6.665514 -0.044709 -0.064578\n-0.754266 6.622850 0.064578\n-1.448558 1.301703 5.406761\nCr Cu O\n4 1 12\ndirect\n0.199539 0.608319 0.761348 Cr\n0.390886 0.796031 0.271335 Cr\n0.608319 0.199539 0.738652 Cr\n0.796030 0.390887 0.228665 Cr\n0.918859 0.918860 0.250000 Cu\n0.778678 0.024439 0.879846 O\n0.654328 0.353711 0.454350 O\n0.625853 0.907450 0.312213 O\n0.629799 0.358120 0.947687 O\n0.353710 0.654329 0.045650 O\n0.358120 0.629800 0.552312 O\n0.907450 0.625854 0.187787 O\n0.216212 0.966306 0.192713 O\n0.090061 0.379488 0.806016 O\n0.024439 0.778678 0.620154 O\n0.379488 0.090061 0.693983 O\n0.966305 0.216213 0.307287 O\n",
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"spacegroup": 5
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{
"id": "jvasp-51765",
"created_at": "2022-09-04T14:37:03.995261Z",
"updated_at": "2022-09-04T14:37:03.995294Z",
"structure_string": "H8 Pd1 N2 Cl6\n1.0\n4.879412 4.879412 0.000000\n-0.000000 4.879412 4.879412\n4.879412 -0.000000 4.879412\nH Pd N Cl\n8 1 2 6\ndirect\n0.933839 0.688720 0.688720 H\n0.311280 0.311280 0.311280 H\n0.311280 0.066161 0.311280 H\n0.311280 0.311280 0.066161 H\n0.000000 0.000000 0.000000 H\n0.688720 0.688720 0.688720 H\n0.688720 0.933839 0.688720 H\n0.688720 0.688720 0.933839 H\n0.066161 0.311280 0.311280 Pd\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.759335 0.759335 0.240665 Cl\n0.240665 0.759335 0.759335 Cl\n0.240665 0.240665 0.759335 Cl\n0.240665 0.759335 0.240665 Cl\n0.759335 0.240665 0.240665 Cl\n0.759335 0.240665 0.759335 Cl\n",
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"density_atomic": 0.07316720343577364,
"volume": 232.34453691977777,
"volume_molar": 8.230655918517167,
"formula_full": "H8 Pd1 N2 Cl6",
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},
{
"id": "jvasp-47899",
"created_at": "2022-09-04T14:37:02.501715Z",
"updated_at": "2022-09-04T14:37:02.501739Z",
"structure_string": "Li7 Cr2 O8\n1.0\n5.138272 0.071039 0.041683\n1.948994 4.826513 0.052769\n1.031942 2.434762 7.280683\nLi Cr O\n7 2 8\ndirect\n0.763487 0.224010 0.010701 Li\n0.269164 0.230158 0.208566 Li\n0.713219 0.063359 0.453906 Li\n0.241326 0.950720 0.541768 Li\n0.801065 0.515973 0.565989 Li\n0.726046 0.772806 0.813176 Li\n0.220739 0.800337 -0.002467 Li\n0.295223 0.370839 0.767409 Cr\n0.702458 0.622462 0.226802 Cr\n0.557994 0.490716 0.787930 O\n0.844591 0.815084 0.028525 O\n0.496747 0.473920 0.161521 O\n0.945734 0.307149 0.382009 O\n0.545630 0.850323 0.364739 O\n0.433179 0.111003 0.655431 O\n0.026038 0.688059 0.638321 O\n0.163405 0.203186 0.980887 O\n",
"nsites": 17,
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"elements": [
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"density_atomic": 0.09503241715999354,
"volume": 178.88632645615382,
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"formula_full": "Li7 Cr2 O8",
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{
"id": "jvasp-103767",
"created_at": "2022-09-04T14:37:02.731534Z",
"updated_at": "2022-09-04T14:37:02.731561Z",
"structure_string": "H4 C9 S3 O1\n1.0\n3.734842 -0.026229 0.477953\n0.104123 5.784547 0.312411\n0.090574 -0.073968 9.949212\nH C S O\n4 9 3 1\ndirect\n0.853579 0.811917 0.426633 H\n0.813141 0.069927 0.287887 H\n0.852506 0.811927 0.690375 H\n0.741274 0.115299 0.030473 H\n0.468242 0.558437 0.936629 C\n0.595866 0.419408 0.312883 C\n0.530451 0.463757 0.066942 C\n0.622857 0.469742 0.451755 C\n0.615907 0.471426 0.701316 C\n0.666104 0.247842 0.103052 C\n0.697923 0.222184 0.241900 C\n0.748749 0.671777 0.496264 C\n0.749846 0.673245 0.637786 C\n0.495754 0.275789 0.588841 S\n0.443303 0.634208 0.206846 S\n0.281121 0.813249 0.910727 S\n0.586583 0.403823 0.836380 O\n",
"nsites": 17,
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"elements": [
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"C",
"S",
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],
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"density_atomic": 0.07914151412059675,
"volume": 214.80508919876368,
"volume_molar": 7.609332253643002,
"formula_full": "H4 C9 S3 O1",
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"formula_anonymous": "AB3C4D9",
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"spacegroup": 1
},
{
"id": "jvasp-12566",
"created_at": "2022-09-04T14:37:04.977102Z",
"updated_at": "2022-09-04T14:37:04.977123Z",
"structure_string": "Sn1 H8 N2 Cl6\n1.0\n6.116390 0.000000 3.531299\n2.038797 5.766587 3.531299\n0.000000 0.000000 7.062599\nSn H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.309946 0.309946 0.309946 H\n0.690054 0.690055 0.929837 H\n0.929838 0.690055 0.690054 H\n0.690054 0.690055 0.690054 H\n0.070163 0.309946 0.309946 H\n0.309946 0.070163 0.309946 H\n0.309946 0.309946 0.070163 H\n0.690055 0.929838 0.690054 H\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.247234 0.752766 0.247234 Cl\n0.752766 0.247234 0.752766 Cl\n0.247234 0.752766 0.752766 Cl\n0.752766 0.247234 0.247234 Cl\n0.752766 0.752766 0.247234 Cl\n0.247234 0.247234 0.752766 Cl\n",
"nsites": 17,
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"elements": [
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"N",
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],
"chemical_system": "Cl-H-N-Sn",
"density": 2.4498172499065416,
"density_atomic": 0.06824492402586019,
"volume": 249.10277566662916,
"volume_molar": 8.824305757477315,
"formula_full": "Sn1 H8 N2 Cl6",
"formula_reduced": "SnH8(NCl3)2",
"formula_anonymous": "AB2C6D8",
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"spacegroup": 225
},
{
"id": "jvasp-13148",
"created_at": "2022-09-04T14:36:49.893863Z",
"updated_at": "2022-09-04T14:36:49.893873Z",
"structure_string": "Sr4 Ti3 O10\n1.0\n3.891049 -0.000000 -0.534911\n-0.073535 3.890354 -0.534911\n0.000383 0.000391 14.422360\nSr Ti O\n4 3 10\ndirect\n0.702421 0.702421 0.404843 Sr\n0.431467 0.431467 0.862936 Sr\n0.568531 0.568532 0.137064 Sr\n0.297577 0.297578 0.595157 Sr\n0.140203 0.140203 0.280406 Ti\n0.859795 0.859796 0.719594 Ti\n0.000000 0.000000 0.000000 Ti\n0.861073 0.361073 0.722146 O\n0.138925 0.638926 0.277854 O\n0.930476 0.930477 0.860956 O\n0.069522 0.069522 0.139044 O\n-0.000001 0.499999 -0.000000 O\n0.500000 0.000000 0.000000 O\n0.209648 0.209648 0.419296 O\n0.790350 0.790351 0.580704 O\n0.638926 0.138926 0.277854 O\n0.361072 0.861073 0.722146 O\n",
"nsites": 17,
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},
{
"id": "jvasp-103784",
"created_at": "2022-09-04T14:37:03.113759Z",
"updated_at": "2022-09-04T14:37:03.113792Z",
"structure_string": "H8 C8 O1\n1.0\n3.892773 0.018714 -0.270524\n-1.829326 5.100359 -2.213079\n0.001850 -0.095382 7.197318\nH C O\n8 8 1\ndirect\n0.259994 0.165315 0.216383 H\n0.357020 0.769983 0.963491 H\n0.616898 0.212061 0.811512 H\n0.878956 0.606500 0.872767 H\n0.831008 0.025565 0.891011 H\n0.729615 0.636048 0.587081 H\n0.839662 0.415094 0.237613 H\n0.150961 0.385832 0.565231 H\n0.140565 0.047405 0.296575 C\n0.931324 0.026684 0.601530 C\n0.053245 0.773328 0.201770 C\n0.114226 0.640111 0.986299 C\n0.903728 0.627639 0.308217 C\n0.866349 0.160328 0.815903 C\n0.078684 0.172230 0.493666 C\n0.844846 0.753342 0.505914 C\n0.170824 0.394297 0.944476 O\n",
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{
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"created_at": "2022-09-04T14:37:01.429477Z",
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"structure_string": "Nb10 C7\n1.0\n6.356194 -0.004245 -0.003001\n7.935796 13.744925 0.056028\n3.174318 3.675878 2.599239\nNb C\n10 7\ndirect\n0.017384 0.207909 0.956354 Nb\n0.991042 0.804619 0.996406 Nb\n0.508957 0.395381 0.003595 Nb\n0.986692 0.600000 0.026567 Nb\n0.482616 0.207909 0.004102 Nb\n0.991042 0.395381 0.019500 Nb\n0.482617 0.992091 0.043648 Nb\n0.513308 0.600000 0.973435 Nb\n0.508958 0.804619 0.980501 Nb\n0.017385 0.992090 0.995899 Nb\n0.750000 0.801364 0.496590 C\n0.750000 0.600000 0.500001 C\n0.250001 0.802362 0.494095 C\n0.750000 0.398635 0.503412 C\n0.250000 0.397637 0.505906 C\n0.250000 0.200540 0.498651 C\n0.250001 0.999460 0.501350 C\n",
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{
"id": "jvasp-52424",
"created_at": "2022-09-04T14:38:14.843172Z",
"updated_at": "2022-09-04T14:38:14.843192Z",
"structure_string": "V2 Bi4 O11\n1.0\n5.671017 0.069555 0.080768\n2.112572 6.050847 0.127163\n0.486080 0.891786 7.958204\nV Bi O\n2 4 11\ndirect\n0.937837 0.554923 0.598213 V\n0.123985 0.105988 0.156463 V\n0.109814 0.993579 0.676284 Bi\n0.672865 0.736903 0.993506 Bi\n0.453717 0.354948 0.823216 Bi\n0.587014 0.231438 0.321493 Bi\n0.236603 0.393336 0.540779 O\n0.976949 0.531305 0.819004 O\n0.750543 0.401582 0.564102 O\n0.485315 0.431505 0.079020 O\n0.905844 0.970636 0.192186 O\n0.269236 0.075680 0.953059 O\n0.446453 0.719250 0.779380 O\n0.792974 0.017603 0.845085 O\n0.369352 -0.004678 0.299973 O\n0.884847 0.837404 0.528748 O\n0.963252 0.372601 0.192587 O\n",
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"spacegroup": 1
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{
"id": "jvasp-22462",
"created_at": "2022-09-04T14:38:14.753811Z",
"updated_at": "2022-09-04T14:38:14.753843Z",
"structure_string": "Ba1 Sb12 Ru4\n1.0\n7.721348 -0.000000 -2.729908\n-3.860674 6.686884 -2.729908\n0.000000 0.000000 8.189726\nBa Sb Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.656959 0.840351 0.497310 Sb\n0.159649 0.502690 0.343042 Sb\n0.502690 0.343042 0.159648 Sb\n0.816607 0.656958 0.159648 Sb\n0.840352 0.183393 0.343042 Sb\n0.497310 0.656958 0.840352 Sb\n0.343042 0.840351 0.183393 Sb\n0.159649 0.816606 0.656958 Sb\n0.840352 0.497310 0.656958 Sb\n0.343042 0.159648 0.502690 Sb\n0.656958 0.159648 0.816607 Sb\n0.183394 0.343042 0.840352 Sb\n-0.000000 -0.000000 0.500000 Ru\n0.000000 0.500000 -0.000000 Ru\n0.500000 0.000000 -0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 17,
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"volume": 422.84995419118457,
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{
"id": "jvasp-21048",
"created_at": "2022-09-04T14:38:32.751292Z",
"updated_at": "2022-09-04T14:38:32.751320Z",
"structure_string": "Y4 Ga12 Pd1\n1.0\n7.053447 0.000000 -2.493770\n-3.526724 6.108465 -2.493770\n-0.000000 -0.000000 7.481312\nY Ga Pd\n4 12 1\ndirect\n0.500000 -0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 -0.000000 Y\n0.500000 0.749999 0.250000 Ga\n0.000000 0.703103 0.703104 Ga\n0.296896 0.296896 -0.000000 Ga\n0.703104 0.703103 -0.000000 Ga\n0.703104 0.000000 0.703104 Ga\n0.000000 0.296896 0.296896 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.749999 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.500000 0.750000 Ga\n0.750000 0.500000 0.250000 Ga\n0.296896 0.000000 0.296896 Ga\n0.000000 0.000000 0.000000 Pd\n",
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}
]
}