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{
"id": "jvasp-25813",
"created_at": "2022-09-04T14:37:43.827516Z",
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"structure_string": "Li4 Nd4 Ge4 O16\n1.0\n5.144741 0.000000 0.000000\n-0.000000 5.423505 0.000000\n0.000000 0.000000 12.015636\nLi Nd Ge O\n4 4 4 16\ndirect\n0.500000 0.250000 0.734872 Li\n0.500000 0.750001 0.265128 Li\n0.000000 0.750001 0.765129 Li\n0.000000 0.250000 0.234872 Li\n0.500000 0.250000 0.386505 Nd\n0.500000 0.750001 0.613495 Nd\n0.000000 0.250000 0.886505 Nd\n0.000000 0.750001 0.113495 Nd\n0.000000 0.250000 0.609861 Ge\n0.000000 0.750001 0.390139 Ge\n0.500000 0.250000 0.109861 Ge\n0.500000 0.750001 0.890139 Ge\n0.750651 0.416931 0.042145 O\n0.750651 0.916931 0.957855 O\n0.177682 0.953561 0.296938 O\n0.249349 0.083070 0.042145 O\n0.250651 0.083070 0.542145 O\n0.822318 0.546440 0.296938 O\n0.749349 0.916931 0.457855 O\n0.250651 0.583070 0.457855 O\n0.322318 0.453561 0.203063 O\n0.822318 0.046440 0.703063 O\n0.677682 0.046440 0.203063 O\n0.677682 0.546440 0.796938 O\n0.749349 0.416931 0.542145 O\n0.249349 0.583070 0.957855 O\n0.322318 0.953561 0.796938 O\n0.177682 0.453561 0.703063 O\n",
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{
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"structure_string": "Ag1 W1 S4 N1\n1.0\n-0.000000 -0.000000 5.988702\n-3.540493 3.540494 2.994351\n-3.540494 -3.540493 2.994351\nAg W S N\n1 1 4 1\ndirect\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 W\n0.340491 0.093082 0.637117 S\n0.070690 -0.093082 0.362882 S\n0.022392 0.637117 -0.093082 S\n0.566427 0.362882 0.093082 S\n0.250000 0.499999 0.500000 N\n",
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],
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},
{
"id": "jvasp-57348",
"created_at": "2022-09-04T14:37:42.751214Z",
"updated_at": "2022-09-04T14:37:42.751242Z",
"structure_string": "Tm2 Mo2 Cl2 O8\n1.0\n6.021542 0.005317 1.522380\n1.764637 5.757173 1.522379\n0.013555 0.010032 6.794449\nTm Mo Cl O\n2 2 2 8\ndirect\n0.221938 0.221937 0.890935 Tm\n0.778063 0.778063 0.109065 Tm\n0.637474 0.637473 0.730211 Mo\n0.362527 0.362527 0.269789 Mo\n0.008981 0.008981 0.236507 Cl\n0.991020 0.991019 0.763493 Cl\n0.295063 0.295063 0.538897 O\n0.704938 0.704937 0.461104 O\n0.491045 0.106349 0.154637 O\n0.544429 0.544429 0.198318 O\n0.893652 0.508955 0.845363 O\n0.106349 0.491045 0.154637 O\n0.455572 0.455571 0.801682 O\n0.508956 0.893651 0.845363 O\n",
"nsites": 14,
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"volume_molar": 10.121330546497164,
"formula_full": "Tm2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-24321",
"created_at": "2022-09-04T14:37:36.167222Z",
"updated_at": "2022-09-04T14:37:36.167240Z",
"structure_string": "Na2 P2 Pd2 S8\n1.0\n6.452113 -0.000000 -3.309230\n-1.697273 6.224871 -3.309230\n0.060092 0.078670 8.061726\nNa P Pd S\n2 2 2 8\ndirect\n0.750000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.500000 0.000000 -0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.706028 0.206028 0.717619 S\n0.988410 0.488410 0.282381 S\n0.206028 0.011590 0.717620 S\n0.511590 0.706028 0.717619 S\n0.293972 0.793972 0.282381 S\n0.793972 0.988410 0.282381 S\n0.488410 0.293972 0.282381 S\n0.011590 0.511590 0.717620 S\n",
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{
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"updated_at": "2022-09-04T14:37:54.091318Z",
"structure_string": "Nb1 Tl1 Br4 O1\n1.0\n4.014914 0.000000 0.000000\n-2.007457 6.237289 -2.010723\n0.000000 0.026236 7.712990\nNb Tl Br O\n1 1 4 1\ndirect\n0.548272 0.000000 0.500000 Nb\n-0.002553 0.000000 0.000000 Tl\n0.635726 0.294643 0.808902 Br\n0.345145 0.713945 0.663887 Br\n0.341084 0.705358 0.191099 Br\n0.631200 0.286056 0.336114 Br\n0.000423 0.000000 0.500000 O\n",
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],
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"formula_full": "Nb1 Tl1 Br4 O1",
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},
{
"id": "jvasp-11706",
"created_at": "2022-09-04T14:37:36.456305Z",
"updated_at": "2022-09-04T14:37:36.456326Z",
"structure_string": "V2 Ag2 Hg2 O8\n1.0\n5.495281 0.000000 -0.000000\n-2.747641 5.196334 -0.579799\n-0.000000 -0.249096 7.153845\nV Ag Hg O\n2 2 2 8\ndirect\n0.316807 0.625332 0.771815 V\n0.691474 0.374666 0.228185 V\n0.355414 0.729206 0.283648 Ag\n0.626207 0.270792 0.716353 Ag\n0.006142 -0.000000 0.000000 Hg\n0.965756 -0.000000 0.500000 Hg\n0.226112 0.732140 0.980035 O\n0.493971 0.267859 0.019965 O\n0.494974 0.235844 0.405924 O\n0.259130 0.764155 0.594077 O\n0.082671 0.276752 0.735239 O\n0.805918 0.723246 0.264762 O\n0.957134 0.289250 0.216870 O\n0.667884 0.710749 0.783131 O\n",
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"formula_full": "V2 Ag2 Hg2 O8",
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{
"id": "jvasp-40981",
"created_at": "2022-09-04T14:37:53.980376Z",
"updated_at": "2022-09-04T14:37:53.980399Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.788244 -0.000000 0.000000\n-0.000000 5.866226 0.000000\n0.000000 0.000000 10.123990\nLi Fe Si O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.990234 0.250000 0.726231 Fe\n0.509765 0.250000 0.226231 Fe\n0.490234 0.750000 0.773769 Fe\n0.009766 0.750000 0.273769 Fe\n0.059366 0.250000 0.407104 Si\n0.440633 0.250000 0.907104 Si\n0.559366 0.750000 0.092896 Si\n0.940633 0.750000 0.592896 Si\n0.215764 0.033470 0.329936 O\n0.215764 0.466530 0.329936 O\n0.284235 0.033470 0.829936 O\n0.284235 0.466530 0.829936 O\n0.279288 0.750000 0.600085 O\n0.810111 0.750000 0.442458 O\n0.189888 0.250000 0.557542 O\n0.779287 0.250000 0.899915 O\n0.784235 0.533470 0.670064 O\n0.784235 0.966531 0.670064 O\n0.715764 0.533470 0.170064 O\n0.715764 0.966531 0.170064 O\n0.220712 0.750000 0.100085 O\n0.310112 0.250000 0.057542 O\n0.720712 0.250000 0.399915 O\n0.689888 0.750000 0.942458 O\n",
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],
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"formula_full": "Li4 Fe4 Si4 O16",
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},
{
"id": "jvasp-57366",
"created_at": "2022-09-04T14:37:44.404396Z",
"updated_at": "2022-09-04T14:37:44.404411Z",
"structure_string": "Sm2 Mo2 Cl2 O8\n1.0\n6.200994 -0.000212 1.501898\n1.793357 5.936007 1.501898\n0.011467 0.008514 6.940336\nSm Mo Cl O\n2 2 2 8\ndirect\n0.221821 0.221820 0.889408 Sm\n0.778180 0.778181 0.110593 Sm\n0.637392 0.637391 0.730826 Mo\n0.362609 0.362609 0.269175 Mo\n0.010180 0.010179 0.239570 Cl\n0.989821 0.989821 0.760431 Cl\n0.116473 0.489530 0.152106 O\n0.706126 0.706126 0.468764 O\n0.460930 0.460929 0.793673 O\n0.293875 0.293874 0.531237 O\n0.539071 0.539071 0.206328 O\n0.510470 0.883527 0.847895 O\n0.883527 0.510470 0.847895 O\n0.489530 0.116473 0.152106 O\n",
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{
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"created_at": "2022-09-04T14:37:39.341825Z",
"updated_at": "2022-09-04T14:37:39.341842Z",
"structure_string": "Tl8 In8 Si8 S32\n1.0\n7.540932 -0.000000 0.000000\n-0.000000 11.941730 0.000000\n0.000000 0.000000 16.779948\nTl In Si S\n8 8 8 32\ndirect\n0.250000 0.362913 0.061475 Tl\n0.250000 0.034221 0.168812 Tl\n0.250000 0.465779 0.668812 Tl\n0.250000 0.137087 0.561475 Tl\n0.750000 0.965779 0.831188 Tl\n0.750000 0.637087 0.938526 Tl\n0.750000 0.862913 0.438525 Tl\n0.750000 0.534221 0.331188 Tl\n0.007304 0.722027 0.151928 In\n0.507304 0.277973 0.848073 In\n0.492696 0.777973 0.651928 In\n0.507304 0.222027 0.348073 In\n0.007304 0.777973 0.651928 In\n0.492696 0.722027 0.151928 In\n0.992696 0.277973 0.848073 In\n0.992696 0.222027 0.348073 In\n0.250000 0.708486 0.831401 Si\n0.750000 0.291514 0.168599 Si\n0.250000 0.819117 0.983143 Si\n0.250000 0.680883 0.483143 Si\n0.750000 0.319117 0.516857 Si\n0.250000 0.791514 0.331401 Si\n0.750000 0.208486 0.668599 Si\n0.750000 0.180883 0.016857 Si\n0.013497 0.847298 0.273784 S\n0.986502 0.347298 0.226216 S\n0.750000 0.412728 0.841844 S\n0.750000 0.599697 0.142804 S\n0.486503 0.847298 0.273784 S\n0.013497 0.652702 0.773784 S\n0.250000 0.858454 0.451894 S\n0.988407 0.366200 0.457562 S\n0.250000 0.641546 0.951894 S\n0.986502 0.152702 0.726216 S\n0.750000 0.386057 0.637284 S\n0.750000 0.113943 0.137284 S\n0.513497 0.347298 0.226216 S\n0.750000 0.141546 0.548106 S\n0.250000 0.099697 0.357196 S\n0.513497 0.152702 0.726216 S\n0.488407 0.633800 0.542438 S\n0.250000 0.400303 0.857196 S\n0.511593 0.366200 0.457562 S\n0.750000 0.900303 0.642804 S\n0.011593 0.866200 0.042438 S\n0.250000 0.912728 0.658156 S\n0.486503 0.652702 0.773784 S\n0.011593 0.633800 0.542438 S\n0.988407 0.133800 0.957562 S\n0.750000 0.358454 0.048106 S\n0.488407 0.866200 0.042438 S\n0.250000 0.587272 0.158156 S\n0.250000 0.886057 0.862716 S\n0.750000 0.087272 0.341844 S\n0.511593 0.133800 0.957562 S\n0.250000 0.613943 0.362716 S\n",
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},
{
"id": "jvasp-57352",
"created_at": "2022-09-04T14:37:43.102508Z",
"updated_at": "2022-09-04T14:37:43.102529Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.045192 0.006688 1.519974\n1.764959 5.781808 1.519974\n0.013349 0.009894 6.813846\nEr Mo Cl O\n2 2 2 8\ndirect\n0.221791 0.221790 0.890903 Er\n0.778209 0.778210 0.109097 Er\n0.637471 0.637470 0.730273 Mo\n0.362529 0.362529 0.269727 Mo\n0.009031 0.009030 0.236977 Cl\n0.990969 0.990969 0.763023 Cl\n0.509221 0.892334 0.845601 O\n0.490779 0.107666 0.154399 O\n0.107666 0.490779 0.154399 O\n0.543706 0.543706 0.199277 O\n0.294987 0.294987 0.537900 O\n0.892334 0.509221 0.845601 O\n0.705013 0.705013 0.462100 O\n0.456294 0.456294 0.800722 O\n",
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{
"id": "jvasp-45835",
"created_at": "2022-09-04T14:38:01.454968Z",
"updated_at": "2022-09-04T14:38:01.454979Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n7.226637 -0.000000 0.000000\n0.000000 7.226637 0.000000\n0.000000 0.000000 7.226637\nLi V Si O\n4 4 4 16\ndirect\n0.250965 0.249035 0.750965 Li\n0.750965 0.250965 0.249035 Li\n0.749035 0.749035 0.749035 Li\n0.249035 0.750965 0.250965 Li\n0.808293 0.191708 0.691708 V\n0.308292 0.308292 0.308292 V\n0.191708 0.691708 0.808293 V\n0.691708 0.808293 0.191708 V\n0.967658 0.532342 0.467658 Si\n0.532342 0.467658 0.967658 Si\n0.467658 0.967658 0.532342 Si\n0.032342 0.032342 0.032342 Si\n0.115891 0.819199 0.029512 O\n0.470488 0.884109 0.319199 O\n0.970488 0.615892 0.680801 O\n0.615892 0.680801 0.970488 O\n0.838672 0.661329 0.338671 O\n0.319199 0.470488 0.884109 O\n0.180801 0.529512 0.384109 O\n0.161329 0.161329 0.161329 O\n0.884109 0.319199 0.470488 O\n0.529512 0.384109 0.180801 O\n0.029512 0.115891 0.819199 O\n0.384109 0.180801 0.529512 O\n0.338671 0.838672 0.661329 O\n0.680801 0.970488 0.615892 O\n0.661329 0.338671 0.838672 O\n0.819199 0.029512 0.115891 O\n",
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{
"id": "jvasp-40102",
"created_at": "2022-09-04T14:37:57.647719Z",
"updated_at": "2022-09-04T14:37:57.647749Z",
"structure_string": "Yb2 Mo2 Cl2 O8\n1.0\n5.940082 -3.207289 0.300823\n5.940082 3.207289 0.300823\n-1.988339 0.000000 6.499869\nYb Mo Cl O\n2 2 2 8\ndirect\n0.287867 0.287867 0.153931 Yb\n0.712132 0.712132 0.846069 Yb\n0.631990 0.631990 0.259269 Mo\n0.368009 0.368009 0.740731 Mo\n0.978260 0.978260 0.347669 Cl\n0.021739 0.021739 0.652332 Cl\n0.886812 0.457346 0.120590 O\n0.457346 0.886812 0.120590 O\n0.482610 0.482610 0.245710 O\n0.288757 0.288757 0.486089 O\n0.711241 0.711241 0.513912 O\n0.517389 0.517389 0.754289 O\n0.542653 0.113187 0.879408 O\n0.113187 0.542653 0.879408 O\n",
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"volume": 251.50208755788998,
"volume_molar": 10.818435519338987,
"formula_full": "Yb2 Mo2 Cl2 O8",
"formula_reduced": "YbMoClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.097136381071429,
"spacegroup": 12
}
]
}