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{
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{
"id": "jvasp-48654",
"created_at": "2022-09-04T14:36:04.082181Z",
"updated_at": "2022-09-04T14:36:04.082205Z",
"structure_string": "Li8 Cr4 O12\n1.0\n4.886768 0.001954 0.003325\n-0.002126 4.895910 0.000815\n-0.005886 -0.001235 8.336894\nLi Cr O\n8 4 12\ndirect\n0.500006 0.000087 0.076393 Li\n0.000007 0.000215 0.437729 Li\n0.000002 -0.000004 0.746880 Li\n0.499998 0.999934 0.767242 Li\n0.000005 0.499991 0.267248 Li\n0.500022 0.499914 0.246882 Li\n0.500005 0.500075 0.937724 Li\n0.999999 0.500192 0.576394 Li\n0.000016 0.499972 0.913923 Cr\n0.499980 0.499941 0.600199 Cr\n0.000008 -0.000036 0.100199 Cr\n0.499993 0.999936 0.413924 Cr\n0.282617 0.825849 0.581228 O\n0.749998 0.140511 0.257063 O\n0.717326 0.174087 0.581226 O\n0.782661 0.174095 0.932896 O\n0.282623 0.325856 0.432893 O\n0.217373 0.325869 0.081229 O\n0.249990 0.359472 0.757062 O\n0.749992 0.640492 0.757062 O\n0.782662 0.674103 0.081227 O\n0.717333 0.674093 0.432897 O\n0.217371 0.825863 0.932894 O\n0.249994 0.859490 0.257060 O\n",
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"formula_full": "Li8 Cr4 O12",
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{
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"created_at": "2022-09-04T14:36:31.781487Z",
"updated_at": "2022-09-04T14:36:31.781513Z",
"structure_string": "Ba4 Zn2 Ge4 S12 O2\n1.0\n6.473506 0.000000 0.000000\n0.000000 9.688328 0.000000\n0.000000 0.000000 9.688328\nBa Zn Ge S O\n4 2 4 12 2\ndirect\n0.500110 0.158927 0.658927 Ba\n0.499890 0.341073 0.158927 Ba\n0.500110 0.841073 0.341073 Ba\n0.499890 0.658927 0.841073 Ba\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.069589 0.873698 0.626302 Ge\n0.069589 0.126302 0.373698 Ge\n0.930412 0.373698 0.873698 Ge\n0.930412 0.626302 0.126302 Ge\n0.265377 0.634862 0.134862 S\n0.734624 0.134862 0.365138 S\n0.734624 0.865139 0.634862 S\n0.230026 0.322582 0.437131 S\n0.769975 0.437131 0.677419 S\n0.769975 0.562869 0.322582 S\n0.230026 0.677419 0.562869 S\n0.769975 0.822582 0.062869 S\n0.769975 0.177419 0.937131 S\n0.230026 0.062869 0.177419 S\n0.230026 0.937131 0.822582 S\n0.265377 0.365138 0.865139 S\n0.183167 0.000000 0.500000 O\n0.816833 0.500000 0.000000 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 607.6272214784498,
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"formula_full": "Ba4 Zn2 Ge4 S12 O2",
"formula_reduced": "Ba2ZnGe2S6O",
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},
{
"id": "jvasp-21858",
"created_at": "2022-09-04T14:37:36.603047Z",
"updated_at": "2022-09-04T14:37:36.603067Z",
"structure_string": "K1 Rb2 Ga1 F6\n1.0\n5.410628 0.000000 3.123827\n1.803543 5.101189 3.123827\n0.000000 0.000000 6.247655\nK Rb Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500001 K\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.217543 0.782457 0.782458 F\n0.217543 0.782457 0.217544 F\n0.782457 0.217543 0.782458 F\n0.217543 0.217543 0.782457 F\n0.782457 0.217543 0.217544 F\n0.782457 0.782457 0.217544 F\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.057991436979813946,
"volume": 172.43925173781895,
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"formula_full": "K1 Rb2 Ga1 F6",
"formula_reduced": "KRb2GaF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-116408",
"created_at": "2022-09-04T14:38:42.327138Z",
"updated_at": "2022-09-04T14:38:42.327174Z",
"structure_string": "Zn1 Si1 O1\n1.0\n2.777158 -0.000000 0.000000\n-0.000000 2.777158 -0.000000\n0.000000 -0.000000 6.217846\nZn Si O\n1 1 1\ndirect\n0.000000 0.000000 0.600348 Zn\n0.000000 0.000000 0.042377 Si\n0.000000 0.000000 0.297335 O\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.7913849659418943,
"density_atomic": 0.06255760535008864,
"volume": 47.95579982979238,
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"formula_full": "Zn1 Si1 O1",
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"spacegroup": 99
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{
"id": "jvasp-43079",
"created_at": "2022-09-04T14:35:43.583445Z",
"updated_at": "2022-09-04T14:35:43.583468Z",
"structure_string": "Li2 Cu2 S2\n1.0\n1.947009 -3.372318 -0.000000\n1.947009 3.372318 -0.000000\n0.000000 0.000000 6.840966\nLi Cu S\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 S\n0.666667 0.333333 0.250000 S\n",
"nsites": 6,
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"volume": 89.8346556205881,
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},
{
"id": "jvasp-42597",
"created_at": "2022-09-04T14:35:51.733840Z",
"updated_at": "2022-09-04T14:35:51.733870Z",
"structure_string": "Li1 V1 F4\n1.0\n3.412970 0.415622 0.144222\n-0.993704 4.726501 1.152728\n-0.003787 -1.054125 3.284632\nLi V F\n1 1 4\ndirect\n0.521082 0.499630 0.500579 Li\n0.020468 0.000009 -0.000119 V\n0.494246 0.763310 -0.026065 F\n-0.006344 0.763583 0.474790 F\n0.546754 0.236869 0.025806 F\n0.047285 0.236599 0.525010 F\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.10231695549433975,
"volume": 58.64130701515962,
"volume_molar": 5.8857700865944445,
"formula_full": "Li1 V1 F4",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
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"spacegroup": 12
},
{
"id": "jvasp-36495",
"created_at": "2022-09-04T14:37:19.861529Z",
"updated_at": "2022-09-04T14:37:19.861557Z",
"structure_string": "Ca3 Bi1 Sb1\n1.0\n5.823953 -0.000000 0.000000\n-0.000000 5.823953 -0.000000\n-0.000000 -0.000000 5.823953\nCa Bi Sb\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 5,
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],
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"formula_full": "Ca3 Bi1 Sb1",
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"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-109219",
"created_at": "2022-09-04T14:38:20.337608Z",
"updated_at": "2022-09-04T14:38:20.337624Z",
"structure_string": "Li4 Mo1 O5\n1.0\n4.978270 0.010509 -0.881597\n-3.498584 3.541637 -0.881597\n-0.004378 -0.010509 5.055726\nLi Mo O\n4 1 5\ndirect\n0.816292 0.601466 0.411273 Li\n0.601465 0.190192 0.785174 Li\n0.405020 0.816292 0.214826 Li\n0.190193 0.405019 0.588727 Li\n0.049198 0.049198 -0.000000 Mo\n0.259674 0.073361 0.363657 O\n0.073362 0.709704 0.813687 O\n0.896018 0.259675 0.186313 O\n0.709704 0.896018 0.636343 O\n0.480780 0.480780 -0.000000 O\n",
"nsites": 10,
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"elements": [
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"formula_full": "Li4 Mo1 O5",
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"formula_anonymous": "AB4C5",
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"spacegroup": 79
},
{
"id": "jvasp-53399",
"created_at": "2022-09-04T14:38:11.564973Z",
"updated_at": "2022-09-04T14:38:11.565000Z",
"structure_string": "Ba2 C2 O6\n1.0\n5.469723 -0.282214 7.376912\n2.734862 4.073757 5.515752\n-0.000000 -0.282214 7.376912\nBa C O\n2 2 6\ndirect\n0.249999 0.500001 0.500000 Ba\n0.749999 0.500001 0.500000 Ba\n0.000000 0.000000 0.000000 C\n0.499999 0.000000 0.000000 C\n-0.000001 0.762574 0.237426 O\n0.237426 0.000001 0.762573 O\n0.762573 0.237427 0.000000 O\n0.262573 0.000000 0.237426 O\n0.499999 0.237428 0.762573 O\n0.737425 0.762575 -0.000000 O\n",
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"volume": 172.88902473491132,
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"formula_reduced": "BaCO3",
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},
{
"id": "jvasp-106192",
"created_at": "2022-09-04T14:35:43.435556Z",
"updated_at": "2022-09-04T14:35:43.435586Z",
"structure_string": "Sr1 Mg2 As2\n1.0\n4.420558 0.000000 0.000000\n-2.210280 3.828315 0.000000\n0.000000 0.000000 7.405534\nSr Mg As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.370909 Mg\n0.333334 0.666668 0.629091 Mg\n0.333334 0.666668 0.260752 As\n0.666667 0.333333 0.739247 As\n",
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"formula_full": "Sr1 Mg2 As2",
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"spacegroup": 164
},
{
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"created_at": "2022-09-04T14:36:10.458060Z",
"updated_at": "2022-09-04T14:36:10.458088Z",
"structure_string": "Sr1 Mg2 As2\n1.0\n4.420559 -0.000004 -0.000000\n-2.210284 3.828317 0.000001\n-0.000000 0.000000 7.405534\nSr Mg As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666668 0.333334 0.370908 Mg\n0.333334 0.666668 0.629091 Mg\n0.333336 0.666668 0.260752 As\n0.666668 0.333334 0.739247 As\n",
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{
"id": "jvasp-92476",
"created_at": "2022-09-04T14:36:20.727004Z",
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"structure_string": "Sr1 Mg2 As2\n1.0\n4.420560 -0.000004 -0.000000\n-2.210284 3.828318 0.000001\n-0.000000 0.000000 7.405538\nSr Mg As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666668 0.333334 0.370909 Mg\n0.333334 0.666668 0.629091 Mg\n0.333336 0.666668 0.260753 As\n0.666668 0.333334 0.739248 As\n",
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}