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{
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{
"id": "jvasp-112391",
"created_at": "2022-09-04T14:38:40.280241Z",
"updated_at": "2022-09-04T14:38:40.280268Z",
"structure_string": "Ca6 In4 N8\n1.0\n7.001528 -0.000240 0.051077\n-5.426566 6.822328 0.000000\n0.015386 0.012238 5.966839\nCa In N\n6 4 8\ndirect\n0.222755 0.980234 0.052333 Ca\n0.777245 0.757478 0.447668 Ca\n0.777245 0.019767 0.947668 Ca\n0.222756 0.242523 0.552333 Ca\n0.000000 0.613970 0.750000 Ca\n0.000000 0.386030 0.250000 Ca\n0.598802 0.419905 0.117874 In\n0.401198 0.821103 0.382126 In\n0.598803 0.178898 0.617875 In\n0.401198 0.580096 0.882126 In\n0.299049 0.746008 0.035330 N\n0.213919 0.944487 0.507910 N\n0.786082 0.730569 0.992090 N\n0.786081 0.055514 0.492090 N\n0.213919 0.269432 0.007910 N\n0.700952 0.253992 0.964670 N\n0.299049 0.553041 0.535330 N\n0.700952 0.446959 0.464670 N\n",
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{
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"updated_at": "2022-09-04T14:37:31.515408Z",
"structure_string": "Er4 Si4 Ir4\n1.0\n4.222371 0.000000 0.000000\n-0.000000 6.803328 0.000000\n0.000000 0.000000 7.418848\nEr Si Ir\n4 4 4\ndirect\n0.750000 0.501658 0.812151 Er\n0.250000 0.998342 0.312151 Er\n0.750000 0.001658 0.687849 Er\n0.250000 0.498342 0.187849 Er\n0.250000 0.702793 0.609157 Si\n0.250000 0.202793 0.890843 Si\n0.750000 0.297207 0.390843 Si\n0.750000 0.797208 0.109157 Si\n0.250000 0.839202 0.930908 Ir\n0.250000 0.339202 0.569092 Ir\n0.750000 0.660798 0.430908 Ir\n0.750000 0.160798 0.069092 Ir\n",
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"volume": 213.11512483867693,
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"formula_full": "Er4 Si4 Ir4",
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{
"id": "jvasp-99194",
"created_at": "2022-09-04T14:36:32.639329Z",
"updated_at": "2022-09-04T14:36:32.639350Z",
"structure_string": "Al8 Si4 O20\n1.0\n5.290964 0.060637 0.645096\n-1.275523 7.981473 -2.659840\n0.897797 -0.253950 8.471036\nAl Si O\n8 4 20\ndirect\n0.783678 0.830006 0.313056 Al\n0.262331 0.993532 0.944225 Al\n0.672051 0.190027 0.808338 Al\n0.327950 0.809973 0.191663 Al\n0.875973 0.817931 0.670764 Al\n0.737670 0.006468 0.055776 Al\n0.124027 0.182069 0.329237 Al\n0.216323 0.169994 0.686945 Al\n0.576906 0.392120 0.574395 Si\n0.011504 0.455156 0.674076 Si\n0.423094 0.607880 0.425606 Si\n0.988497 0.544844 0.325925 Si\n0.878484 0.295997 0.509752 O\n0.788143 0.574299 0.686833 O\n0.909784 0.041167 0.678297 O\n0.211858 0.425701 0.313168 O\n0.950268 0.872052 0.878943 O\n0.649448 0.770021 0.515416 O\n0.680760 0.463415 0.380140 O\n0.090216 0.958833 0.321704 O\n0.319241 0.536585 0.619861 O\n0.411559 0.846781 0.991253 O\n0.121516 0.704003 0.490249 O\n0.499059 0.331198 0.752534 O\n0.500941 0.668802 0.247467 O\n0.049732 0.127948 0.121057 O\n0.375744 0.040675 0.748949 O\n0.350552 0.229979 0.484585 O\n0.588441 0.153219 0.008748 O\n0.008532 0.646729 0.193728 O\n-0.008531 0.353270 0.806272 O\n0.624256 0.959325 0.251052 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Al-O-Si",
"density": 3.073021194477671,
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"volume": 350.25207374930966,
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"formula_full": "Al8 Si4 O20",
"formula_reduced": "Al2SiO5",
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"spacegroup": 2
},
{
"id": "jvasp-101636",
"created_at": "2022-09-04T14:36:41.985554Z",
"updated_at": "2022-09-04T14:36:41.985580Z",
"structure_string": "Hf2 Ni7\n1.0\n4.649563 -0.000951 0.649172\n-2.511188 3.913102 0.649172\n0.004302 0.007870 6.250159\nHf Ni\n2 7\ndirect\n0.108478 0.108478 0.227857 Hf\n0.891521 0.891522 0.772143 Hf\n-0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.467184 0.794575 0.154566 Ni\n0.532814 0.205425 0.845434 Ni\n0.205424 0.532815 0.845434 Ni\n0.794575 0.467185 0.154566 Ni\n0.499999 0.500000 0.500000 Ni\n",
"nsites": 9,
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"density": 11.218388791611565,
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"formula_full": "Hf2 Ni7",
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},
{
"id": "jvasp-118113",
"created_at": "2022-09-04T14:38:31.268180Z",
"updated_at": "2022-09-04T14:38:31.268204Z",
"structure_string": "Os1 Se1 Cl1\n1.0\n2.775241 0.000000 -0.000000\n-0.000000 2.775241 -0.000000\n-0.000000 -0.000000 8.155358\nOs Se Cl\n1 1 1\ndirect\n0.000000 0.000000 0.320619 Os\n0.000000 0.000000 0.616902 Se\n0.000000 0.000000 0.042057 Cl\n",
"nsites": 3,
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"elements": [
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"volume": 62.81226237151424,
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"formula_full": "Os1 Se1 Cl1",
"formula_reduced": "OsSeCl",
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{
"id": "jvasp-71459",
"created_at": "2022-09-04T14:36:17.345311Z",
"updated_at": "2022-09-04T14:36:17.345320Z",
"structure_string": "Be2 Tc1 Cl1\n1.0\n3.075830 0.000000 0.000000\n0.000000 3.075830 -0.000000\n0.000000 -0.000000 5.592353\nBe Tc Cl\n2 1 1\ndirect\n0.000000 0.000000 0.680005 Be\n0.000000 0.000000 0.319995 Be\n0.500000 0.500000 0.500000 Tc\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 4,
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"density": 4.754201692582038,
"density_atomic": 0.07560330084448356,
"volume": 52.90774285408548,
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"formula_full": "Be2 Tc1 Cl1",
"formula_reduced": "Be2TcCl",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-15270",
"created_at": "2022-09-04T14:36:00.433944Z",
"updated_at": "2022-09-04T14:36:00.433972Z",
"structure_string": "Ce1 Si2 Pd2\n1.0\n3.923392 0.000000 -1.525543\n-0.593181 3.878291 -1.525543\n0.011436 0.013318 5.837273\nCe Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.617262 0.617262 0.234524 Si\n0.382738 0.382738 0.765477 Si\n0.750000 0.250000 0.500000 Pd\n0.250001 0.750000 0.500000 Pd\n",
"nsites": 5,
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"density": 7.635127870018828,
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"volume": 88.9796972973529,
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"formula_full": "Ce1 Si2 Pd2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-41240",
"created_at": "2022-09-04T14:37:58.300581Z",
"updated_at": "2022-09-04T14:37:58.300604Z",
"structure_string": "Dy2 Ir1 Rh1\n1.0\n0.000000 3.414496 3.414496\n3.414496 0.000000 3.414496\n3.414496 3.414496 0.000000\nDy Ir Rh\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500001 0.500001 0.500001 Dy\n0.250001 0.250001 0.250001 Ir\n0.750002 0.750002 0.750002 Rh\n",
"nsites": 4,
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"formula_full": "Dy2 Ir1 Rh1",
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},
{
"id": "jvasp-36597",
"created_at": "2022-09-04T14:37:13.302209Z",
"updated_at": "2022-09-04T14:37:13.302237Z",
"structure_string": "Hg1 Os1 O3\n1.0\n3.949940 0.000000 -0.000000\n-0.000000 3.949940 0.000000\n0.000000 0.000000 3.949940\nHg Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"formula_full": "Hg1 Os1 O3",
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{
"id": "jvasp-12233",
"created_at": "2022-09-04T14:38:06.336381Z",
"updated_at": "2022-09-04T14:38:06.336405Z",
"structure_string": "Ba3 V2 O8\n1.0\n5.419628 0.001835 5.791588\n2.288409 4.912796 5.791588\n0.002878 0.001835 7.931888\nBa V O\n3 2 8\ndirect\n0.205246 0.205246 0.205246 Ba\n0.794755 0.794753 0.794754 Ba\n0.000000 0.000000 0.000000 Ba\n0.592478 0.592477 0.592478 V\n0.407523 0.407522 0.407523 V\n0.672317 0.672315 0.672317 O\n0.327684 0.327683 0.327684 O\n0.241262 0.727191 0.727191 O\n0.727192 0.727191 0.241262 O\n0.727192 0.241260 0.727192 O\n0.758739 0.272808 0.272809 O\n0.272809 0.758739 0.272809 O\n0.272810 0.272808 0.758739 O\n",
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"formula_full": "Ba3 V2 O8",
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{
"id": "jvasp-71691",
"created_at": "2022-09-04T14:36:13.215539Z",
"updated_at": "2022-09-04T14:36:13.215567Z",
"structure_string": "Ta1 Be1 Cl2\n1.0\n-1.771457 1.771457 5.212009\n1.771457 -1.771457 5.212009\n1.771457 1.771457 -5.212009\nTa Be Cl\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ta\n0.750001 0.250000 0.500001 Be\n0.000000 0.000000 0.000000 Cl\n0.250000 0.750001 0.500001 Cl\n",
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},
{
"id": "jvasp-116763",
"created_at": "2022-09-04T14:38:45.445295Z",
"updated_at": "2022-09-04T14:38:45.445323Z",
"structure_string": "Sr4 La2 Mn2 Co2 O14\n1.0\n5.423343 -0.002845 0.000209\n0.004811 10.011457 2.706499\n-0.000168 0.002919 5.423418\nSr La Mn Co O\n4 2 2 2 14\ndirect\n0.000036 0.002204 0.498810 Sr\n0.500068 0.002204 0.998915 Sr\n0.000040 0.363329 0.318211 Sr\n0.500036 0.363328 0.818415 Sr\n0.499962 0.637028 0.182023 La\n0.999610 0.637028 0.681235 La\n0.500039 0.192377 0.403831 Mn\n0.000064 0.192377 0.903735 Mn\n0.000001 0.810820 0.094537 Co\n0.499939 0.810820 0.594682 Co\n0.250066 0.193754 0.153077 O\n0.750065 0.193957 0.652978 O\n0.249964 0.799131 0.850447 O\n0.749958 0.799720 0.350154 O\n0.249917 0.799564 0.350287 O\n0.749921 0.799281 0.850432 O\n0.500165 0.609685 0.694674 O\n0.499919 0.002385 0.499257 O\n0.000017 0.395612 0.802322 O\n0.500067 0.395612 0.302022 O\n0.750063 0.193699 0.153108 O\n0.999806 0.609684 0.195663 O\n0.000205 0.002385 0.998248 O\n0.250062 0.194017 0.652948 O\n",
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"formula_full": "Sr4 La2 Mn2 Co2 O14",
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}
]
}