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{
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{
"id": "jvasp-49675",
"created_at": "2022-09-04T14:37:16.178274Z",
"updated_at": "2022-09-04T14:37:16.178301Z",
"structure_string": "Mg4 Co2 Sb2 O12\n1.0\n0.000000 5.041459 -0.019794\n7.575420 0.000000 0.000000\n0.000000 -0.047932 -5.274059\nMg Co Sb O\n4 2 2 12\ndirect\n0.478588 0.750000 0.419203 Mg\n0.521413 0.250000 0.580796 Mg\n0.019400 0.750000 0.950798 Mg\n-0.019400 0.250000 0.049202 Mg\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.319963 0.573025 0.693051 O\n0.635575 0.750000 0.064658 O\n0.680037 0.073025 0.306949 O\n0.139739 0.250000 0.433138 O\n0.191621 0.926733 0.189502 O\n0.808380 0.073267 0.810498 O\n0.191621 0.573267 0.189502 O\n0.319963 0.926975 0.693051 O\n0.860262 0.750000 0.566862 O\n0.680037 0.426975 0.306949 O\n0.808380 0.426733 0.810498 O\n0.364426 0.250000 0.935341 O\n",
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{
"id": "jvasp-11816",
"created_at": "2022-09-04T14:37:28.055718Z",
"updated_at": "2022-09-04T14:37:28.055747Z",
"structure_string": "K3 Na1 Cr2 O8\n1.0\n2.918596 -5.055158 -0.000000\n2.918596 5.055158 0.000000\n0.000000 -0.000000 7.504009\nK Na Cr O\n3 1 2 8\ndirect\n0.000000 0.000000 0.500000 K\n0.666668 0.333334 0.159065 K\n0.333334 0.666668 0.840935 K\n0.000000 0.000000 0.000000 Na\n0.666668 0.333334 0.722048 Cr\n0.333334 0.666668 0.277953 Cr\n0.820870 0.179132 0.801147 O\n0.820870 0.641739 0.801147 O\n0.358263 0.179131 0.801147 O\n0.179131 0.358263 0.198853 O\n0.179132 0.820870 0.198853 O\n0.641739 0.820870 0.198853 O\n0.333334 0.666668 0.496736 O\n0.666668 0.333334 0.503265 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 221.42775605521587,
"volume_molar": 9.52477939382466,
"formula_full": "K3 Na1 Cr2 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-12608",
"created_at": "2022-09-04T14:37:06.353791Z",
"updated_at": "2022-09-04T14:37:06.353810Z",
"structure_string": "Sr3 Co2 Cl2 O5\n1.0\n3.814800 -0.000000 -0.613805\n-0.098761 3.813521 -0.613805\n0.031826 0.032661 12.359198\nSr Co Cl O\n3 2 2 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.154866 0.154867 0.309734 Sr\n0.845134 0.845132 0.690267 Sr\n0.423332 0.423332 0.846664 Co\n0.576668 0.576669 0.153338 Co\n0.295204 0.295202 0.590405 Cl\n0.704799 0.704796 0.409596 Cl\n0.500000 0.500001 0.000000 O\n0.413431 0.913430 0.826860 O\n0.913431 0.413429 0.826860 O\n0.086570 0.586569 0.173141 O\n0.586570 0.086571 0.173141 O\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.06668432290672825,
"volume": 179.95234077407474,
"volume_molar": 9.030819385274713,
"formula_full": "Sr3 Co2 Cl2 O5",
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"formula_anonymous": "A2B2C3D5",
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"spacegroup": 139
},
{
"id": "jvasp-51908",
"created_at": "2022-09-04T14:37:16.150057Z",
"updated_at": "2022-09-04T14:37:16.150076Z",
"structure_string": "Cu3 Sn4 Pb1 O12\n1.0\n6.753336 -0.002230 0.001847\n-2.249049 6.367857 -0.002984\n-2.253622 -3.180728 5.514561\nCu Sn Pb O\n3 4 1 12\ndirect\n0.000014 0.500018 0.499986 Cu\n0.499974 0.499957 0.000013 Cu\n0.499984 0.000006 0.499984 Cu\n0.999987 0.500016 -0.000006 Sn\n-0.000013 0.999990 0.499978 Sn\n0.500033 0.999987 0.999993 Sn\n0.500039 0.500045 0.500050 Sn\n0.000155 0.000119 0.000052 Pb\n0.312174 0.173185 0.485353 O\n0.173190 0.485369 0.312172 O\n0.826842 0.514638 0.687804 O\n0.687786 0.173189 0.860973 O\n0.514576 0.687750 0.826815 O\n0.312173 0.826839 0.138994 O\n0.138980 0.312135 0.826846 O\n0.485326 0.312145 0.173192 O\n0.860963 0.687758 0.173207 O\n0.687790 0.826824 0.514602 O\n0.826836 0.139028 0.312194 O\n0.173207 0.861008 0.687808 O\n",
"nsites": 20,
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],
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"density_atomic": 0.08435342567037088,
"volume": 237.09766190355202,
"volume_molar": 7.1391774692503995,
"formula_full": "Cu3 Sn4 Pb1 O12",
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"formula_anonymous": "AB3C4D12",
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},
{
"id": "jvasp-27668",
"created_at": "2022-09-04T14:37:28.584889Z",
"updated_at": "2022-09-04T14:37:28.584923Z",
"structure_string": "Zn2 Cu2 Ge4 O12\n1.0\n5.098079 -0.100326 1.033371\n1.224340 6.629853 0.574927\n-0.163011 -0.127959 6.763251\nZn Cu Ge O\n2 2 4 12\ndirect\n0.750000 0.264963 0.735036 Zn\n0.250000 0.735036 0.264964 Zn\n0.750000 0.904996 0.095003 Cu\n0.250000 0.095003 0.904997 Cu\n0.787436 0.392831 0.206639 Ge\n0.712565 0.793360 0.607169 Ge\n0.212565 0.607168 0.793361 Ge\n0.287436 0.206639 0.392831 Ge\n0.622678 0.976937 0.796287 O\n0.877323 0.203713 0.023062 O\n0.615289 0.624940 0.137217 O\n0.884712 0.862783 0.375059 O\n0.384712 0.375058 0.862784 O\n0.911325 0.573475 0.707718 O\n0.088675 0.426524 0.292283 O\n0.411325 0.707717 0.573476 O\n0.122678 0.796286 0.976938 O\n0.588675 0.292282 0.426524 O\n0.115289 0.137216 0.624941 O\n0.377323 0.023062 0.203713 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cu-Ge-O-Zn",
"density": 5.3282296991192934,
"density_atomic": 0.08666836270720835,
"volume": 230.76471477332487,
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"formula_full": "Zn2 Cu2 Ge4 O12",
"formula_reduced": "ZnCu(GeO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-21355",
"created_at": "2022-09-04T14:37:16.148310Z",
"updated_at": "2022-09-04T14:37:16.148331Z",
"structure_string": "Zn2 Cr2 Si4 O12\n1.0\n5.175558 0.165729 1.245156\n1.517016 6.669912 0.445026\n0.196918 -0.215300 6.848503\nZn Cr Si O\n2 2 4 12\ndirect\n0.750001 0.240430 0.759570 Zn\n0.250002 0.759570 0.240432 Zn\n0.249999 0.100834 0.899166 Cr\n0.750000 0.899168 0.100834 Cr\n0.233205 0.218062 0.387400 Si\n0.266795 0.612600 0.781938 Si\n0.733205 0.387400 0.218063 Si\n0.766796 0.781938 0.612600 Si\n0.646537 0.966228 0.787302 O\n0.853465 0.212698 0.033772 O\n0.622967 0.615338 0.145036 O\n0.877034 0.854966 0.384663 O\n0.377034 0.384661 0.854965 O\n0.020840 0.619033 0.675167 O\n0.979161 0.380967 0.324834 O\n0.520841 0.675167 0.619035 O\n0.353464 0.033772 0.212699 O\n0.479162 0.324834 0.380966 O\n0.122967 0.145034 0.615338 O\n0.146537 0.787302 0.966228 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.839723528055495,
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"volume": 233.16036389615746,
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"formula_full": "Zn2 Cr2 Si4 O12",
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},
{
"id": "jvasp-21298",
"created_at": "2022-09-04T14:37:09.826608Z",
"updated_at": "2022-09-04T14:37:09.826638Z",
"structure_string": "Mg2 Cu2 Si4 O12\n1.0\n4.892551 -0.062736 0.941303\n1.117739 6.475143 0.445829\n-0.147416 -0.123985 6.583770\nMg Cu Si O\n2 2 4 12\ndirect\n0.750001 0.267663 0.732354 Mg\n0.249999 0.732337 0.267647 Mg\n0.249996 0.099117 0.900876 Cu\n0.750001 0.900885 0.099124 Cu\n0.296873 0.208788 0.387968 Si\n0.203115 0.612037 0.791207 Si\n0.796883 0.387963 0.208793 Si\n0.703126 0.791212 0.612032 Si\n0.630516 0.976556 0.781863 O\n0.869474 0.218120 0.023457 O\n0.631535 0.606809 0.149579 O\n0.868487 0.850409 0.393202 O\n0.368464 0.393189 0.850421 O\n-0.092725 0.590569 0.708169 O\n0.092723 0.409431 0.291832 O\n0.407282 0.708158 0.590576 O\n0.369482 0.023443 0.218137 O\n0.592718 0.291843 0.409424 O\n0.131513 0.149590 0.606798 O\n0.130527 0.781880 0.976543 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.09520277234647984,
"volume": 210.07791587425876,
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"formula_full": "Mg2 Cu2 Si4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-103157",
"created_at": "2022-09-04T14:37:08.926526Z",
"updated_at": "2022-09-04T14:37:08.926548Z",
"structure_string": "Rb2 Hg1 Rh1 F6\n1.0\n5.471783 -0.000000 3.159135\n1.823928 5.158846 3.159135\n0.000000 0.000000 6.318271\nRb Hg Rh F\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Hg\n0.000000 0.000000 0.000000 Rh\n0.773702 0.226298 0.226297 F\n0.226298 0.226298 0.773702 F\n0.226298 0.773703 0.773701 F\n0.226298 0.773703 0.226297 F\n0.773702 0.226298 0.773701 F\n0.773702 0.773703 0.226297 F\n",
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],
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"density": 5.47845331905225,
"density_atomic": 0.05606867860760449,
"volume": 178.35269616366023,
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"formula_full": "Rb2 Hg1 Rh1 F6",
"formula_reduced": "Rb2HgRhF6",
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"spacegroup": 225
},
{
"id": "jvasp-57381",
"created_at": "2022-09-04T14:37:09.807062Z",
"updated_at": "2022-09-04T14:37:09.807072Z",
"structure_string": "Rb2 Pr2 Mo4 O16\n1.0\n6.336099 0.000000 0.000000\n0.000000 6.335769 0.000000\n0.000000 0.000000 9.670830\nRb Pr Mo O\n2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.500000 0.000000 0.250004 Mo\n0.000000 0.500000 0.750004 Mo\n0.000000 0.500000 0.249996 Mo\n0.500000 0.000000 0.749996 Mo\n0.882615 0.307888 0.639649 O\n0.617385 0.807888 0.139649 O\n0.617385 0.192112 0.860351 O\n0.807916 0.382594 0.139636 O\n0.882615 0.692112 0.360351 O\n0.307916 0.117406 0.639636 O\n0.117385 0.692112 0.639649 O\n0.307916 0.882594 0.360364 O\n0.807916 0.617406 0.860364 O\n0.117385 0.307888 0.360351 O\n0.692084 0.117406 0.360364 O\n0.692084 0.882594 0.639636 O\n0.382615 0.807888 0.860351 O\n0.192084 0.617406 0.139636 O\n0.192084 0.382594 0.860364 O\n0.382615 0.192112 0.139649 O\n",
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],
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"formula_full": "Rb2 Pr2 Mo4 O16",
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},
{
"id": "jvasp-10880",
"created_at": "2022-09-04T14:37:16.128395Z",
"updated_at": "2022-09-04T14:37:16.128415Z",
"structure_string": "Rb4 Ta2 Cu2 S8\n1.0\n5.455859 -0.000000 1.280368\n2.727930 6.717892 0.640184\n0.025395 -0.000000 12.156127\nRb Ta Cu S\n4 2 2 8\ndirect\n0.803380 0.750000 0.393241 Rb\n0.446621 0.750000 0.106758 Rb\n0.196621 0.250000 0.606759 Rb\n0.553380 0.250000 0.893242 Rb\n0.625001 0.750000 0.750000 Ta\n0.375000 0.250000 0.250000 Ta\n0.125001 0.750000 0.750000 Cu\n0.875000 0.250000 0.250000 Cu\n0.090840 0.447256 0.139738 S\n0.177834 0.052744 0.360262 S\n0.822167 0.947255 0.639738 S\n0.909161 0.552744 0.860262 S\n0.230579 0.947255 0.860262 S\n0.538097 0.552744 0.639738 S\n0.461905 0.447256 0.360262 S\n0.769422 0.052744 0.139738 S\n",
"nsites": 16,
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],
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"volume": 445.32637320566545,
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"formula_full": "Rb4 Ta2 Cu2 S8",
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},
{
"id": "jvasp-9365",
"created_at": "2022-09-04T14:37:28.090410Z",
"updated_at": "2022-09-04T14:37:28.090436Z",
"structure_string": "Ba1 Ca1 V4 O8\n1.0\n2.740067 -4.745935 0.000000\n2.740067 4.745935 0.000000\n0.000000 0.000000 7.680132\nBa Ca V O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666668 0.758400 V\n0.666668 0.333333 0.758400 V\n0.333333 0.666668 0.241600 V\n0.666668 0.333333 0.241600 V\n0.667616 0.000000 0.693836 O\n0.000000 0.667616 0.693836 O\n0.332385 0.332385 0.693836 O\n0.332385 0.000000 0.306164 O\n0.667616 0.667616 0.306164 O\n0.000000 0.332385 0.306164 O\n0.333333 0.666668 0.000000 O\n0.666668 0.333333 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 199.74763602411488,
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"formula_full": "Ba1 Ca1 V4 O8",
"formula_reduced": "BaCaV4O8",
"formula_anonymous": "ABC4D8",
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"spacegroup": 162
},
{
"id": "jvasp-100590",
"created_at": "2022-09-04T14:37:09.798306Z",
"updated_at": "2022-09-04T14:37:09.798337Z",
"structure_string": "K1 Rb2 As1 F6\n1.0\n5.585814 -0.000000 3.224971\n1.861938 5.266356 3.224971\n-0.000000 0.000000 6.449942\nK Rb As F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.773401 0.226599 0.226599 F\n0.226599 0.226599 0.773401 F\n0.226599 0.773402 0.773401 F\n0.226599 0.773402 0.226598 F\n0.773401 0.226599 0.773401 F\n0.773401 0.773402 0.226598 F\n",
"nsites": 10,
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"elements": [
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],
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"volume": 189.73720254657255,
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"formula_full": "K1 Rb2 As1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
}
]
}