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{
"id": "jvasp-42836",
"created_at": "2022-09-04T14:36:01.299519Z",
"updated_at": "2022-09-04T14:36:01.299547Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n2.725725 -2.939426 4.132321\n-2.814270 2.854767 4.132321\n-3.030627 -2.897669 4.237585\nLi V Cr O\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000000 Li\n0.500000 -0.000001 0.500000 Li\n-0.000001 0.500000 0.500000 V\n0.500000 -0.000000 -0.000000 V\n-0.000001 -0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.766562 0.784341 0.974532 O\n0.244530 0.755497 0.480605 O\n0.215658 0.233437 0.525469 O\n0.755497 0.244529 0.980606 O\n0.244502 0.755469 0.019394 O\n0.784342 0.766562 0.474531 O\n0.755469 0.244501 0.519395 O\n0.233437 0.215658 0.025469 O\n",
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{
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"updated_at": "2022-09-04T14:35:53.228061Z",
"structure_string": "Li4 Co3 O3 F4\n1.0\n0.000000 -2.050558 -2.050558\n0.000000 2.050558 -2.050558\n14.741694 -0.000000 2.050558\nLi Co O F\n4 3 3 4\ndirect\n0.219370 0.219370 0.438739 Li\n0.788089 0.788089 0.576177 Li\n0.354768 0.354768 0.709538 Li\n0.923488 0.923488 0.846974 Li\n0.498458 0.498458 0.996913 Co\n0.071429 0.071429 0.142857 Co\n0.644401 0.644401 0.288800 Co\n0.995471 0.995471 0.990939 O\n0.571430 0.571430 0.142857 O\n0.147387 0.147387 0.294775 O\n0.721034 0.721034 0.442068 F\n0.287671 0.287671 0.575342 F\n0.855187 0.855187 0.710371 F\n0.421823 0.421823 0.843647 F\n",
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"O",
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],
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"density_atomic": 0.11292927299323685,
"volume": 123.97139934513204,
"volume_molar": 5.332665836218265,
"formula_full": "Li4 Co3 O3 F4",
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"formula_anonymous": "A3B3C4D4",
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{
"id": "jvasp-48276",
"created_at": "2022-09-04T14:35:49.300810Z",
"updated_at": "2022-09-04T14:35:49.300831Z",
"structure_string": "Li1 Mn1 P3 O9\n1.0\n5.141568 2.968485 2.308919\n-5.141568 2.968486 2.308919\n-0.000001 -5.936972 2.308919\nLi Mn P O\n1 1 3 9\ndirect\n0.359695 0.359694 0.359694 Li\n-0.024537 -0.024537 -0.024537 Mn\n0.044404 0.916597 0.486021 P\n0.916597 0.486022 0.044403 P\n0.486022 0.044404 0.916596 P\n0.273096 0.880377 0.643251 O\n0.088123 0.382236 0.136077 O\n0.630092 0.904017 0.966541 O\n0.904017 0.966543 0.630091 O\n0.136077 0.088123 0.382236 O\n0.880377 0.643252 0.273095 O\n0.382236 0.136077 0.088123 O\n0.966543 0.630092 0.904015 O\n0.643253 0.273096 0.880376 O\n",
"nsites": 14,
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"elements": [
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"P",
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.346560794717158,
"density_atomic": 0.06621212452093019,
"volume": 211.44163703091098,
"volume_molar": 9.095223576606962,
"formula_full": "Li1 Mn1 P3 O9",
"formula_reduced": "LiMn(PO3)3",
"formula_anonymous": "ABC3D9",
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"spacegroup": 146
},
{
"id": "jvasp-13360",
"created_at": "2022-09-04T14:37:01.455175Z",
"updated_at": "2022-09-04T14:37:01.455202Z",
"structure_string": "Li7 Sb1 O6\n1.0\n5.359125 0.007651 0.001208\n2.630644 4.755549 0.006616\n2.526923 1.582835 5.027687\nLi Sb O\n7 1 6\ndirect\n0.102355 0.740244 0.623675 Li\n0.477500 0.146997 0.616781 Li\n0.352797 0.348462 0.987758 Li\n0.612646 0.635651 0.060753 Li\n0.496409 0.899838 0.370356 Li\n0.914018 0.240101 0.352795 Li\n0.801501 0.500231 0.619272 Li\n0.004690 0.986335 0.005748 Sb\n0.091458 0.363919 0.790760 O\n0.233085 0.912704 0.241674 O\n0.628335 0.218957 0.232804 O\n0.385709 0.763498 0.766463 O\n0.783768 0.100482 0.741342 O\n0.886608 0.631582 0.232531 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-O-Sb",
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"density_atomic": 0.10940332954570724,
"volume": 127.96685492237225,
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"formula_full": "Li7 Sb1 O6",
"formula_reduced": "Li7SbO6",
"formula_anonymous": "AB6C7",
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"spacegroup": 1
},
{
"id": "jvasp-13303",
"created_at": "2022-09-04T14:37:04.185513Z",
"updated_at": "2022-09-04T14:37:04.185535Z",
"structure_string": "Fe4 Ni2 O8\n1.0\n5.031116 -0.056614 2.903440\n1.649982 4.666854 2.857853\n-0.001106 -0.056614 5.808794\nFe Ni O\n4 2 8\ndirect\n0.993782 0.006219 0.993781 Fe\n0.256217 0.243783 0.256217 Fe\n0.625000 0.125001 0.624999 Fe\n0.624999 0.625001 0.624999 Fe\n0.124999 0.625000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.392319 0.368849 0.392319 O\n0.393820 0.379065 0.848049 O\n0.392319 0.846512 0.392319 O\n0.848050 0.379065 0.393820 O\n0.401949 0.870936 0.856179 O\n0.857680 0.403489 0.857680 O\n0.856179 0.870936 0.401949 O\n0.857680 0.881152 0.857680 O\n",
"nsites": 14,
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"density": 5.661565516456194,
"density_atomic": 0.1018270300565771,
"volume": 137.48805196637204,
"volume_molar": 5.914088583997766,
"formula_full": "Fe4 Ni2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "jvasp-11142",
"created_at": "2022-09-04T14:36:53.367898Z",
"updated_at": "2022-09-04T14:36:53.367919Z",
"structure_string": "Rb6 Ga2 O6\n1.0\n6.742517 -0.007491 -0.864126\n-1.231582 6.116525 -2.794763\n-0.003986 0.033820 6.836535\nRb Ga O\n6 2 6\ndirect\n0.654604 0.371920 0.371920 Rb\n0.345396 0.628079 0.628080 Rb\n0.500000 0.191465 0.808535 Rb\n0.500000 0.808534 0.191465 Rb\n-0.000000 0.263165 0.736835 Rb\n-0.000000 0.736834 0.263166 Rb\n0.851786 0.833442 0.833443 Ga\n0.148214 0.166557 0.166557 Ga\n0.147676 0.904167 0.904168 O\n0.852324 0.095832 0.095832 O\n0.733453 0.847692 0.580093 O\n0.266547 0.419907 0.152307 O\n0.266547 0.152307 0.419907 O\n0.733453 0.580092 0.847693 O\n",
"nsites": 14,
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],
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"density": 4.3977049562714265,
"density_atomic": 0.04955172366034696,
"volume": 282.5330576987233,
"volume_molar": 12.15324173439224,
"formula_full": "Rb6 Ga2 O6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 12
},
{
"id": "jvasp-13366",
"created_at": "2022-09-04T14:37:02.656692Z",
"updated_at": "2022-09-04T14:37:02.656715Z",
"structure_string": "Al4 Ni2 O8\n1.0\n5.733221 0.043304 0.012718\n2.904113 4.943463 0.012718\n2.889496 1.668251 4.718526\nAl Ni O\n4 2 8\ndirect\n0.131915 0.131915 0.118085 Al\n0.500000 0.499999 0.000001 Al\n0.500000 0.499999 0.500001 Al\n0.868085 0.868083 0.881917 Al\n0.500000 -0.000001 0.500001 Ni\n0.000000 0.499999 0.500001 Ni\n0.266166 0.266165 0.230935 O\n0.269758 0.738134 0.246055 O\n0.266166 0.266165 0.736734 O\n0.738135 0.269757 0.246055 O\n0.261865 0.730241 0.753947 O\n0.730243 0.261863 0.753947 O\n0.733834 0.733833 0.263267 O\n0.733834 0.733833 0.769067 O\n",
"nsites": 14,
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],
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"volume": 132.89880376080814,
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"formula_full": "Al4 Ni2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-43193",
"created_at": "2022-09-04T14:37:01.806236Z",
"updated_at": "2022-09-04T14:37:01.806264Z",
"structure_string": "Li2 V3 Cu1 O8\n1.0\n5.917422 0.096380 0.068151\n3.042178 5.076448 0.068151\n3.042178 1.756402 4.763404\nLi V Cu O\n2 3 1 8\ndirect\n0.123616 0.123616 0.123616 Li\n0.498676 0.498676 0.498675 Li\n0.000632 0.501085 0.501084 V\n0.501085 0.000631 0.501084 V\n0.501085 0.501085 0.000631 V\n0.876438 0.876438 0.876437 Cu\n0.260115 0.260115 0.260115 O\n0.249237 0.249236 0.713377 O\n0.249237 0.713378 0.249236 O\n0.713377 0.249236 0.249236 O\n0.288756 0.747464 0.747463 O\n0.747464 0.288756 0.747463 O\n0.747464 0.747464 0.288755 O\n0.742826 0.742825 0.742824 O\n",
"nsites": 14,
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"elements": [
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"Cu",
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],
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"density": 4.239577728727271,
"density_atomic": 0.09977417132294701,
"volume": 140.31687574417515,
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"formula_full": "Li2 V3 Cu1 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-13291",
"created_at": "2022-09-04T14:37:04.798343Z",
"updated_at": "2022-09-04T14:37:04.798378Z",
"structure_string": "Ca8 Sb4 S2\n1.0\n7.980778 0.128602 0.000000\n-2.539012 7.567217 0.000000\n-2.720883 -3.847910 6.442029\nCa Sb S\n8 4 2\ndirect\n-0.000351 0.869410 0.511450 Ca\n0.511802 0.000352 0.369762 Ca\n0.130590 0.142040 0.130239 Ca\n0.369410 0.499648 0.011450 Ca\n0.642041 0.630590 0.630239 Ca\n0.500352 0.011801 0.869762 Ca\n0.857961 0.488199 0.988550 Ca\n0.988199 0.357960 0.488550 Ca\n0.123454 0.750000 0.873454 Sb\n0.250000 0.623454 0.373453 Sb\n0.376547 0.250000 0.626547 Sb\n0.750000 0.876547 0.126547 Sb\n0.625000 0.375000 0.250000 S\n0.875001 0.125000 0.750000 S\n",
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},
{
"id": "jvasp-9110",
"created_at": "2022-09-04T14:36:43.409901Z",
"updated_at": "2022-09-04T14:36:43.409929Z",
"structure_string": "C6 N8\n1.0\n3.222671 -5.581831 0.000000\n3.222671 5.581831 -0.000000\n-0.000000 -0.000000 2.423288\nC N\n6 8\ndirect\n0.178435 0.773366 0.250000 C\n0.226634 0.405069 0.250000 C\n0.594931 0.821565 0.250000 C\n0.821565 0.226634 0.750001 C\n0.773366 0.594931 0.750001 C\n0.405069 0.178435 0.750001 C\n0.329892 0.033392 0.250000 N\n0.966608 0.296500 0.250000 N\n0.703499 0.670108 0.250000 N\n0.670108 0.966608 0.750001 N\n0.033392 0.703499 0.750001 N\n0.296500 0.329892 0.750001 N\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750001 N\n",
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"volume": 87.18217142106943,
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"formula_full": "C6 N8",
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},
{
"id": "jvasp-58223",
"created_at": "2022-09-04T14:37:01.799567Z",
"updated_at": "2022-09-04T14:37:01.799579Z",
"structure_string": "Ba1 Mn4 Zn1 O8\n1.0\n2.705146 -4.685449 0.000000\n2.705146 4.685449 0.000000\n0.000000 -0.000000 7.122757\nBa Mn Zn O\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333334 0.666668 0.737696 Mn\n0.666668 0.333334 0.737696 Mn\n0.333334 0.666668 0.262304 Mn\n0.666668 0.333334 0.262304 Mn\n0.000000 0.000000 0.500000 Zn\n0.316245 0.316245 0.679975 O\n0.683756 0.000000 0.679975 O\n0.000000 0.683756 0.679975 O\n0.683757 0.683757 0.320026 O\n0.000000 0.316245 0.320026 O\n0.316245 0.000000 0.320026 O\n0.333334 0.666668 0.000000 O\n0.666668 0.333334 0.000000 O\n",
"nsites": 14,
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],
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"density": 5.062595870124398,
"density_atomic": 0.07753682033413536,
"volume": 180.5593773341327,
"volume_molar": 7.766814184600721,
"formula_full": "Ba1 Mn4 Zn1 O8",
"formula_reduced": "BaMn4ZnO8",
"formula_anonymous": "ABC4D8",
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"spacegroup": 162
},
{
"id": "jvasp-11417",
"created_at": "2022-09-04T14:37:05.226539Z",
"updated_at": "2022-09-04T14:37:05.226558Z",
"structure_string": "Sn6 N8\n1.0\n5.594475 0.000000 3.229972\n1.864825 5.274522 3.229972\n-0.000000 -0.000000 6.459944\nSn N\n6 8\ndirect\n0.500000 0.000000 0.499999 Sn\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 0.500000 0.499999 Sn\n0.875000 0.875000 0.874999 Sn\n0.125000 0.125000 0.125000 Sn\n0.740950 0.740950 0.740949 N\n0.259050 0.259050 0.722849 N\n0.259050 0.722850 0.259050 N\n0.722850 0.259050 0.259049 N\n0.740950 0.277150 0.740949 N\n0.277150 0.740950 0.740950 N\n0.259050 0.259050 0.259050 N\n0.740950 0.740950 0.277149 N\n",
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"elements": [
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],
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"volume": 190.62119981187493,
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"formula_full": "Sn6 N8",
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"formula_anonymous": "A3B4",
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}
]
}