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{
"id": "jvasp-119568",
"created_at": "2022-09-04T14:38:53.403402Z",
"updated_at": "2022-09-04T14:38:53.403431Z",
"structure_string": "Zn4 Sn2 O8\n1.0\n5.348834 -0.000000 3.088151\n1.782945 5.042929 3.088151\n-0.000000 -0.000000 6.176302\nZn Sn O\n4 2 8\ndirect\n0.624999 0.125000 0.125000 Zn\n0.124999 0.625000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.125000 0.125000 0.125000 Zn\n0.499999 0.500000 0.500000 Sn\n0.749999 0.750000 0.750000 Sn\n0.896799 0.367734 0.367734 O\n0.367733 0.896800 0.367734 O\n0.367733 0.367734 0.896800 O\n0.367733 0.367734 0.367734 O\n0.353199 0.882266 0.882266 O\n0.882265 0.353200 0.882266 O\n0.882265 0.882266 0.353200 O\n0.882265 0.882266 0.882266 O\n",
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{
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"structure_string": "Ba1 Nd1 Mn2 O6\n1.0\n3.905296 0.000000 -0.000000\n0.000000 3.905296 0.000000\n0.000000 0.000000 7.802721\nBa Nd Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.753786 Mn\n0.500000 0.500000 0.246214 Mn\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.773369 O\n0.500000 0.000000 0.773369 O\n0.000000 0.500000 0.226631 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.226631 O\n",
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"volume": 119.00192629896715,
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"formula_full": "Ba1 Nd1 Mn2 O6",
"formula_reduced": "BaNdMn2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.650387295275862,
"spacegroup": 123
},
{
"id": "jvasp-100459",
"created_at": "2022-09-04T14:37:09.276553Z",
"updated_at": "2022-09-04T14:37:09.276858Z",
"structure_string": "Ba1 Nd1 Mn2 O6\n1.0\n3.905367 0.000000 -0.000000\n0.000000 3.905367 -0.000000\n0.000000 -0.000000 7.802637\nBa Nd Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.499999 Ba\n0.000000 0.000000 0.000000 Nd\n0.500001 0.500001 0.753789 Mn\n0.500001 0.500001 0.246211 Mn\n0.500001 0.500001 0.000000 O\n0.000000 0.500001 0.773372 O\n0.500001 0.000000 0.773372 O\n0.000000 0.500001 0.226628 O\n0.500001 0.500001 0.499999 O\n0.500001 0.000000 0.226628 O\n",
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"elements": [
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"Mn",
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],
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"density": 6.801527884950886,
"density_atomic": 0.084030102403458,
"volume": 119.00497219420836,
"volume_molar": 7.166646936934089,
"formula_full": "Ba1 Nd1 Mn2 O6",
"formula_reduced": "BaNdMn2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.650383295275862,
"spacegroup": 123
},
{
"id": "jvasp-16580",
"created_at": "2022-09-04T14:37:49.428716Z",
"updated_at": "2022-09-04T14:37:49.428737Z",
"structure_string": "Ni6 Mo2\n1.0\n4.238620 0.000000 0.000000\n0.000000 4.464346 0.000000\n0.000000 0.000000 5.031632\nNi Mo\n6 2\ndirect\n0.500000 0.160446 0.751258 Ni\n0.000000 0.839555 0.748741 Ni\n0.500000 0.665028 0.000000 Ni\n0.000000 0.334973 0.500000 Ni\n0.000000 0.839555 0.251259 Ni\n0.500000 0.160446 0.248741 Ni\n0.500000 0.655602 0.500000 Mo\n0.000000 0.344399 0.000000 Mo\n",
"nsites": 8,
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"elements": [
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"density": 9.48831400812864,
"density_atomic": 0.08402311674173729,
"volume": 95.21189299118339,
"volume_molar": 7.167242770237048,
"formula_full": "Ni6 Mo2",
"formula_reduced": "Ni3Mo",
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"spacegroup": 59
},
{
"id": "jvasp-116783",
"created_at": "2022-09-04T14:38:45.238360Z",
"updated_at": "2022-09-04T14:38:45.238385Z",
"structure_string": "Sr4 Fe4 O11\n1.0\n6.656920 -0.042893 0.000000\n-2.298982 6.247488 0.000000\n-0.000000 -0.000000 5.450223\nSr Fe O\n4 4 11\ndirect\n0.258488 0.741512 -0.000000 Sr\n0.741512 0.258489 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.746133 0.746133 -0.000000 Fe\n0.253868 0.253868 -0.000000 Fe\n0.500000 0.500000 -0.000000 O\n0.350465 0.107797 0.241270 O\n0.649536 0.892204 0.241270 O\n0.107797 0.350465 0.758729 O\n0.892204 0.649536 0.241270 O\n0.649536 0.892204 0.758729 O\n0.350465 0.107797 0.758729 O\n0.733180 0.266821 0.500000 O\n0.107797 0.350465 0.241270 O\n0.892204 0.649536 0.758729 O\n0.266820 0.733180 0.500000 O\n",
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"elements": [
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"density_atomic": 0.0840217113536817,
"volume": 226.1320281852061,
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"formula_full": "Sr4 Fe4 O11",
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"formula_anonymous": "A4B4C11",
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"spacegroup": 65
},
{
"id": "jvasp-12680",
"created_at": "2022-09-04T14:36:52.325445Z",
"updated_at": "2022-09-04T14:36:52.325458Z",
"structure_string": "Ti2 Si4 O12\n1.0\n6.327398 0.018657 -1.655214\n-0.245640 6.322655 1.655214\n-0.000164 0.000158 5.354514\nTi Si O\n2 4 12\ndirect\n0.893116 0.893116 0.250000 Ti\n0.106885 0.106885 0.749999 Ti\n0.785688 0.382612 0.246804 Si\n0.617389 0.214313 0.746804 Si\n0.382612 0.785689 0.253195 Si\n0.214313 0.617389 0.753195 Si\n0.954207 0.186633 0.365390 O\n0.813369 0.045794 0.865390 O\n0.898745 0.619134 0.222070 O\n0.045794 0.813369 0.634609 O\n0.649848 0.366557 0.953125 O\n0.350154 0.633444 0.046874 O\n0.619134 0.898745 0.277929 O\n0.366557 0.649847 0.546874 O\n0.101256 0.380867 0.777929 O\n0.186632 0.954207 0.134609 O\n0.380867 0.101256 0.722070 O\n0.633444 0.350154 0.453125 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "O-Si-Ti",
"density": 3.100959189202729,
"density_atomic": 0.08402040579701794,
"volume": 214.23367132367332,
"volume_molar": 7.167474023570756,
"formula_full": "Ti2 Si4 O12",
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"formula_anonymous": "AB2C6",
"energy_above_hull": 2.89488517037037,
"spacegroup": 15
},
{
"id": "jvasp-114350",
"created_at": "2022-09-04T14:38:40.555235Z",
"updated_at": "2022-09-04T14:38:40.555262Z",
"structure_string": "Mg2 N2\n1.0\n3.448280 -0.007438 -0.496614\n1.123129 -4.602227 -0.154351\n1.291320 0.428399 -3.188162\nMg N\n2 2\ndirect\n0.948118 0.036809 -0.031255 Mg\n0.499884 0.540135 0.694589 Mg\n0.607826 0.090085 0.639655 N\n0.022661 0.742821 0.431706 N\n",
"nsites": 4,
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],
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"volume": 47.60795611540871,
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"formula_full": "Mg2 N2",
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"formula_anonymous": "AB",
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"spacegroup": 8
},
{
"id": "jvasp-97848",
"created_at": "2022-09-04T14:36:10.360723Z",
"updated_at": "2022-09-04T14:36:10.360743Z",
"structure_string": "Ti12 Ni12 O4\n1.0\n6.739523 0.000000 3.891065\n2.246508 6.354083 3.891065\n-0.000000 -0.000000 7.782132\nTi Ni O\n12 12 4\ndirect\n0.930593 0.930592 0.319409 Ti\n0.069408 0.680592 0.680593 Ti\n0.319408 0.930592 0.930593 Ti\n0.680592 0.069407 0.680593 Ti\n0.680593 0.680592 0.069408 Ti\n0.069407 0.069407 0.680593 Ti\n0.069408 0.680592 0.069408 Ti\n0.319408 0.930592 0.319408 Ti\n0.930592 0.319407 0.930593 Ti\n0.930592 0.319407 0.319408 Ti\n0.319407 0.319407 0.930593 Ti\n0.680592 0.069407 0.069408 Ti\n0.500000 0.500000 0.500001 Ni\n0.711084 0.711084 0.366750 Ni\n0.711084 0.366749 0.711085 Ni\n0.366749 0.711084 0.711084 Ni\n0.288916 0.633250 0.288917 Ni\n0.633251 0.288916 0.288917 Ni\n0.288916 0.288916 0.633251 Ni\n0.711084 0.711084 0.711085 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000001 Ni\n0.288916 0.288916 0.288916 Ni\n0.500000 -0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"volume": 333.2580403818718,
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"formula_full": "Ti12 Ni12 O4",
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"spacegroup": 227
},
{
"id": "jvasp-22418",
"created_at": "2022-09-04T14:38:28.769855Z",
"updated_at": "2022-09-04T14:38:28.769889Z",
"structure_string": "Zn24 N16\n1.0\n8.032756 -0.000000 -2.840008\n-4.016377 6.956570 -2.840008\n-0.000000 -0.000000 8.520024\nZn N\n24 16\ndirect\n0.449904 0.479295 0.228462 Zn\n0.221441 0.271537 0.750831 Zn\n0.020705 0.470609 0.749168 Zn\n0.470609 0.749168 0.020705 Zn\n0.750832 0.221441 0.271537 Zn\n0.029391 0.050096 0.278559 Zn\n0.479295 0.228463 0.449903 Zn\n0.979295 0.529391 0.250831 Zn\n0.278559 0.029391 0.050096 Zn\n0.778559 0.728462 0.249168 Zn\n0.771538 0.550096 0.520704 Zn\n0.550096 0.520705 0.771537 Zn\n0.250831 0.979295 0.529391 Zn\n0.728463 0.249168 0.778558 Zn\n0.949904 0.721441 0.970608 Zn\n0.529392 0.250832 0.979294 Zn\n0.249168 0.778559 0.728462 Zn\n0.721441 0.970609 0.949903 Zn\n0.228462 0.449904 0.479295 Zn\n0.520705 0.771537 0.550096 Zn\n0.749169 0.020705 0.470608 Zn\n0.271537 0.750832 0.221441 Zn\n0.050096 0.278559 0.029391 Zn\n0.970609 0.949904 0.721440 Zn\n0.018295 0.750000 0.768294 N\n0.768295 0.018295 0.750000 N\n0.481705 0.250000 0.731704 N\n0.731705 0.481705 0.250000 N\n0.750000 0.768295 0.018295 N\n0.750000 0.268295 0.518295 N\n0.981705 0.250000 0.231705 N\n0.518295 0.750000 0.268295 N\n0.268295 0.518295 0.749999 N\n0.250000 0.231705 0.981704 N\n-0.000000 0.500000 -0.000000 N\n0.500000 0.000000 -0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.231705 0.981705 0.249999 N\n0.250000 0.731705 0.481704 N\n",
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"density_atomic": 0.0840155042781006,
"volume": 476.1025996772641,
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"formula_full": "Zn24 N16",
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},
{
"id": "jvasp-54812",
"created_at": "2022-09-04T14:36:32.180795Z",
"updated_at": "2022-09-04T14:36:32.180820Z",
"structure_string": "Ga2 Ni4\n1.0\n2.023469 -3.504751 0.000000\n2.023469 3.504751 -0.000000\n-0.000000 0.000000 5.035205\nGa Ni\n2 4\ndirect\n0.333333 0.666667 0.749999 Ga\n0.666667 0.333333 0.250000 Ga\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.749999 Ni\n0.333333 0.666667 0.250000 Ni\n0.000000 0.000000 0.500000 Ni\n",
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"volume": 71.41688048182584,
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"formula_full": "Ga2 Ni4",
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"spacegroup": 194
},
{
"id": "jvasp-10343",
"created_at": "2022-09-04T14:37:28.793894Z",
"updated_at": "2022-09-04T14:37:28.793917Z",
"structure_string": "Co2 Ge4 O12\n1.0\n5.227163 0.139855 1.324593\n1.520990 6.341710 0.841752\n0.236595 0.085393 6.570843\nCo Ge O\n2 4 12\ndirect\n0.750000 0.920226 0.079773 Co\n0.250001 0.079772 0.920226 Co\n0.771823 0.390411 0.197311 Ge\n0.728178 0.802687 0.609588 Ge\n0.228178 0.609588 0.802687 Ge\n0.271823 0.197311 0.390411 Ge\n0.631455 0.985142 0.820801 O\n0.868546 0.179197 0.014857 O\n0.762797 0.641796 0.051701 O\n0.737203 0.948298 0.358204 O\n0.237204 0.358204 0.948297 O\n0.568045 0.594122 0.677859 O\n-0.068044 0.322140 0.405877 O\n0.131455 0.820801 0.985142 O\n0.068045 0.677860 0.594122 O\n0.431956 0.405877 0.322139 O\n0.262798 0.051701 0.641796 O\n0.368546 0.014857 0.179198 O\n",
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],
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"density": 4.653384355780832,
"density_atomic": 0.08401131232837686,
"volume": 214.25686019095863,
"volume_molar": 7.168249838142185,
"formula_full": "Co2 Ge4 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 15
},
{
"id": "jvasp-36604",
"created_at": "2022-09-04T14:37:19.812910Z",
"updated_at": "2022-09-04T14:37:19.812926Z",
"structure_string": "Cd1 Ru1 O3\n1.0\n3.904309 -0.000000 -0.000000\n-0.000000 3.904309 -0.000000\n0.000000 -0.000000 3.904309\nCd Ru O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Cd1 Ru1 O3",
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}
]
}