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{
"id": "jvasp-18425",
"created_at": "2022-09-04T14:36:35.062676Z",
"updated_at": "2022-09-04T14:36:35.062696Z",
"structure_string": "Li1 Ti1 O2\n1.0\n2.841949 0.032856 4.392832\n1.321616 2.516164 4.392832\n0.053667 0.032856 5.231708\nLi Ti O\n1 1 2\ndirect\n0.500002 0.500002 0.499997 Li\n0.000000 0.000000 0.000000 Ti\n0.253393 0.253391 0.253391 O\n0.746612 0.746609 0.746605 O\n",
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{
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"structure_string": "Mn2 O2 F2\n1.0\n3.764845 0.003004 -0.016820\n-0.004846 4.302273 -0.077983\n-1.858429 -2.060862 4.699768\nMn O F\n2 2 2\ndirect\n0.866635 0.616980 0.233365 Mn\n0.133366 0.383019 0.766636 Mn\n0.337451 0.587890 0.174964 O\n0.662549 0.412110 0.825037 O\n0.922650 0.172637 0.345001 F\n0.077350 0.827362 0.655000 F\n",
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{
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.832641 -0.000017 0.000031\n0.000030 8.988364 -0.000045\n-0.000038 0.000004 6.198457\nLi Ni P O\n4 4 4 16\ndirect\n0.484337 0.160602 0.749998 Li\n0.984337 0.339400 0.250001 Li\n0.015663 0.660602 0.749999 Li\n0.515662 0.839399 0.250001 Li\n0.000001 0.000000 0.500000 Ni\n0.499996 0.499999 0.500000 Ni\n0.000002 0.000000 0.000000 Ni\n0.499998 0.500000 -0.000000 Ni\n0.521866 0.820977 0.750001 P\n0.021862 0.679022 0.250000 P\n0.978133 0.320977 0.750001 P\n0.478138 0.179022 0.249999 P\n0.156187 0.619245 0.456618 O\n0.156188 0.619246 0.043380 O\n0.843806 0.380751 0.543384 O\n0.843807 0.380751 0.956619 O\n0.343813 0.119246 0.456616 O\n0.343815 0.119246 0.043380 O\n0.081227 0.853152 0.250000 O\n0.294297 0.362616 0.750000 O\n0.418772 0.353150 0.249999 O\n0.918774 0.146847 0.750000 O\n0.205701 0.862616 0.750000 O\n0.705696 0.637384 0.250000 O\n0.656194 0.880752 0.543382 O\n0.794302 0.137384 0.250000 O\n0.581224 0.646845 0.749999 O\n0.656195 0.880751 0.956620 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.962063507444705,
"density_atomic": 0.10399423219383502,
"volume": 269.24570150977945,
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"formula_full": "Li4 Ni4 P4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
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{
"id": "jvasp-114642",
"created_at": "2022-09-04T14:38:42.732335Z",
"updated_at": "2022-09-04T14:38:42.732361Z",
"structure_string": "Be1 Sb1 P1\n1.0\n2.920203 0.000000 -0.000000\n-0.000000 2.920203 0.000000\n0.000000 0.000000 7.949787\nBe Sb P\n1 1 1\ndirect\n0.000000 0.000000 0.394470 Be\n0.000000 0.000000 0.094440 Sb\n0.000000 0.000000 0.652174 P\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.961876359581535,
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"volume": 67.792488835887,
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"spacegroup": 99
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{
"id": "jvasp-10475",
"created_at": "2022-09-04T14:37:08.053580Z",
"updated_at": "2022-09-04T14:37:08.053600Z",
"structure_string": "K4 Nb2 Cu2 Se8\n1.0\n5.603387 0.000000 1.346528\n2.801693 6.717563 0.673265\n0.016425 -0.000000 12.263762\nK Nb Cu Se\n4 2 2 8\ndirect\n0.804821 0.750000 0.390357 K\n0.445179 0.750000 0.109643 K\n0.195180 0.250000 0.609643 K\n0.554822 0.250000 0.890357 K\n0.625001 0.750000 0.750000 Nb\n0.375000 0.250000 0.250000 Nb\n0.875001 0.250000 0.250000 Cu\n0.125001 0.750000 0.750000 Cu\n0.455343 0.460789 0.366604 Se\n0.178053 0.039211 0.366604 Se\n0.544658 0.539210 0.633395 Se\n0.217264 0.960789 0.866604 Se\n0.916133 0.539210 0.866604 Se\n0.821948 0.960789 0.633395 Se\n0.083868 0.460789 0.133395 Se\n0.782737 0.039211 0.133396 Se\n",
"nsites": 16,
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"volume": 461.4729849405348,
"volume_molar": 17.36909545155788,
"formula_full": "K4 Nb2 Cu2 Se8",
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{
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"created_at": "2022-09-04T14:35:51.739860Z",
"updated_at": "2022-09-04T14:35:51.739887Z",
"structure_string": "Ba4 Li1 Se1\n1.0\n-0.000000 5.106189 5.106189\n5.106189 -0.000000 5.106189\n5.106189 5.106189 -0.000000\nBa Li Se\n4 1 1\ndirect\n0.120046 0.626651 0.626651 Ba\n0.626651 0.626651 0.626651 Ba\n0.626651 0.120046 0.626651 Ba\n0.626651 0.626651 0.120046 Ba\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Se\n",
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"volume": 266.269027907986,
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"formula_full": "Ba4 Li1 Se1",
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"spacegroup": 216
},
{
"id": "jvasp-24947",
"created_at": "2022-09-04T14:38:30.240029Z",
"updated_at": "2022-09-04T14:38:30.240049Z",
"structure_string": "Rb2 Na1 Mn1 F6\n1.0\n5.152106 0.000000 -2.878690\n-1.608441 4.894601 -2.878690\n-0.005273 -0.007283 6.040372\nRb Na Mn F\n2 1 1 6\ndirect\n0.750001 0.250000 0.500000 Rb\n0.250001 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mn\n0.758764 0.758763 0.517526 F\n0.241238 0.241237 0.482475 F\n0.773821 0.773821 0.000000 F\n0.226180 0.773821 0.000000 F\n0.226180 0.226179 0.000000 F\n0.773821 0.226179 0.000000 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.961242468065799,
"density_atomic": 0.0657431657994065,
"volume": 152.10706509801622,
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"formula_full": "Rb2 Na1 Mn1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 139
},
{
"id": "jvasp-64539",
"created_at": "2022-09-04T14:38:17.826174Z",
"updated_at": "2022-09-04T14:38:17.826196Z",
"structure_string": "Ba4 Mg1 Si1\n1.0\n0.000000 5.014834 5.014834\n5.014834 -0.000000 5.014834\n5.014834 5.014834 -0.000000\nBa Mg Si\n4 1 1\ndirect\n0.120884 0.626372 0.626372 Ba\n0.626372 0.626372 0.626372 Ba\n0.626372 0.120884 0.626372 Ba\n0.626372 0.626372 0.120884 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Si\n",
"nsites": 6,
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],
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},
{
"id": "jvasp-12164",
"created_at": "2022-09-04T14:35:51.114515Z",
"updated_at": "2022-09-04T14:35:51.114541Z",
"structure_string": "Y2 Br6\n1.0\n3.543448 6.120477 -0.002073\n-3.543448 6.120477 0.002073\n-2.365625 0.000000 6.353374\nY Br\n2 6\ndirect\n0.166388 0.166388 0.000000 Y\n0.833612 0.833612 0.000000 Y\n0.070758 0.582850 0.752175 Br\n0.417150 0.929242 0.752175 Br\n0.232856 0.767144 0.254525 Br\n0.767144 0.232856 0.745475 Br\n0.582851 0.070758 0.247825 Br\n0.929243 0.417150 0.247825 Br\n",
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},
{
"id": "jvasp-22715",
"created_at": "2022-09-04T14:36:07.413690Z",
"updated_at": "2022-09-04T14:36:07.413730Z",
"structure_string": "K2 Ca2 Bi2\n1.0\n5.359639 0.000000 0.000000\n-0.000000 5.359639 0.000000\n-0.000000 0.000000 8.410810\nK Ca Bi\n2 2 2\ndirect\n0.250000 0.250000 0.864328 K\n0.750000 0.750000 0.135672 K\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Ca\n0.250000 0.250000 0.288755 Bi\n0.750000 0.750000 0.711245 Bi\n",
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},
{
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"created_at": "2022-09-04T14:37:20.140087Z",
"updated_at": "2022-09-04T14:37:20.140103Z",
"structure_string": "K1 Cu1 O1\n1.0\n2.918937 2.918937 -0.000000\n2.918937 0.000000 -2.918937\n0.000000 2.918937 -2.918937\nK Cu O\n1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cu\n0.750001 0.750001 0.750001 O\n",
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},
{
"id": "jvasp-74645",
"created_at": "2022-09-04T14:36:18.275533Z",
"updated_at": "2022-09-04T14:36:18.275557Z",
"structure_string": "Sr1 Be2 Cu1\n1.0\n-2.322990 2.322990 3.286142\n2.322990 -2.322990 3.286142\n2.322990 2.322990 -3.286142\nSr Be Cu\n1 2 1\ndirect\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.500000 0.500000 0.000000 Cu\n",
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}
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}