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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",
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"formula_full": "Rb6 Ga2 O6",
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{
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"updated_at": "2022-09-04T14:36:52.763879Z",
"structure_string": "K3 Na1 Ru2 O8\n1.0\n2.965534 -5.136455 -0.000000\n2.965534 5.136455 0.000000\n0.000000 0.000000 7.672534\nK Na Ru O\n3 1 2 8\ndirect\n0.666666 0.333332 0.356872 K\n0.000000 0.000000 0.000000 K\n0.333332 0.666666 0.643127 K\n0.000000 0.000000 0.500000 Na\n0.666666 0.333332 0.794076 Ru\n0.333332 0.666666 0.205923 Ru\n0.652264 0.826132 0.302336 O\n0.173866 0.826132 0.302336 O\n0.173867 0.347734 0.302336 O\n0.347734 0.173867 0.697663 O\n0.826132 0.652264 0.697663 O\n0.826132 0.173866 0.697663 O\n0.666666 0.333332 0.023572 O\n0.333332 0.666666 0.976427 O\n",
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"density_atomic": 0.05989531083914794,
"volume": 233.7411694481017,
"volume_molar": 10.054444455881997,
"formula_full": "K3 Na1 Ru2 O8",
"formula_reduced": "K3Na(RuO4)2",
"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-54718",
"created_at": "2022-09-04T14:36:54.322490Z",
"updated_at": "2022-09-04T14:36:54.322507Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.697273 -0.059734 -0.227990\n1.519214 6.242075 -0.221294\n1.107382 2.712305 6.633444\nMo H O\n2 4 8\ndirect\n0.232213 0.148190 0.792003 Mo\n0.782853 0.839590 0.205502 Mo\n0.485132 0.227552 0.320584 H\n0.529934 0.760235 0.676920 H\n0.228390 0.663239 0.838002 H\n0.786695 0.324540 0.159508 H\n0.261294 0.241081 0.538783 O\n0.753754 0.746694 0.458723 O\n0.260136 0.929251 0.130116 O\n0.754935 0.058532 0.867390 O\n0.122648 0.396926 0.839155 O\n0.892434 0.590857 0.158348 O\n0.372548 0.785635 0.788026 O\n0.642546 0.202140 0.209491 O\n",
"nsites": 14,
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"density": 3.4354177405834987,
"density_atomic": 0.0894207302445194,
"volume": 156.56324838454404,
"volume_molar": 6.73461371153262,
"formula_full": "Mo2 H4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 2
},
{
"id": "jvasp-50144",
"created_at": "2022-09-04T14:36:53.281167Z",
"updated_at": "2022-09-04T14:36:53.281204Z",
"structure_string": "Sr2 Sm4 O8\n1.0\n3.452296 0.000000 0.000000\n-1.726148 5.740508 -0.000000\n0.000000 0.000000 11.342500\nSr Sm O\n2 4 8\ndirect\n0.113598 0.227194 0.250000 Sr\n0.886404 0.772806 0.750000 Sr\n0.367625 0.735249 0.426187 Sm\n0.367625 0.735249 0.073813 Sm\n0.632376 0.264752 0.573813 Sm\n0.632376 0.264752 0.926187 Sm\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.461754 0.923508 0.250000 O\n0.265189 0.530378 0.611102 O\n0.265189 0.530378 0.888898 O\n0.538246 0.076493 0.750000 O\n0.734812 0.469622 0.388898 O\n0.734812 0.469622 0.111102 O\n",
"nsites": 14,
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],
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"density": 6.683048964124591,
"density_atomic": 0.06228176279682941,
"volume": 224.78490285622905,
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"formula_full": "Sr2 Sm4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-49856",
"created_at": "2022-09-04T14:36:54.243676Z",
"updated_at": "2022-09-04T14:36:54.243712Z",
"structure_string": "K4 Be4 O6\n1.0\n0.000000 4.968961 -0.002447\n7.950325 0.000000 0.000000\n0.000000 -2.727981 -5.656789\nK Be O\n4 4 6\ndirect\n0.216673 0.351025 0.929705 K\n0.216673 0.148976 0.429705 K\n0.783328 0.851025 0.570295 K\n0.783327 0.648976 0.070295 K\n0.304316 0.513117 0.505780 Be\n0.695684 0.013117 0.994221 Be\n0.304316 0.986883 0.005780 Be\n0.695684 0.486883 0.494221 Be\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.392487 0.939896 0.799384 O\n0.607513 0.439896 0.700617 O\n0.392487 0.560105 0.299383 O\n0.607513 0.060104 0.200617 O\n",
"nsites": 14,
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"density_atomic": 0.0626331794490857,
"volume": 223.52369978887234,
"volume_molar": 9.61493702374694,
"formula_full": "K4 Be4 O6",
"formula_reduced": "K2Be2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-43197",
"created_at": "2022-09-04T14:37:02.992721Z",
"updated_at": "2022-09-04T14:37:02.992744Z",
"structure_string": "Li2 Mn1 Cr3 O8\n1.0\n5.753094 -0.026098 -0.018454\n2.853946 4.995375 -0.018454\n2.853946 1.647727 4.715835\nLi Mn Cr O\n2 1 3 8\ndirect\n0.121797 0.121797 0.121797 Li\n0.497026 0.497025 0.497028 Li\n0.879806 0.879804 0.879808 Mn\n0.013601 0.497859 0.497860 Cr\n0.497859 0.013600 0.497860 Cr\n0.497859 0.497859 0.013601 Cr\n0.259958 0.259957 0.259958 O\n0.250804 0.250803 0.716356 O\n0.250804 0.716354 0.250805 O\n0.716354 0.250803 0.250805 O\n0.262494 0.752520 0.752523 O\n0.752521 0.262493 0.752523 O\n0.752521 0.752520 0.262495 O\n0.746597 0.746596 0.746599 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 4.3003538411348305,
"density_atomic": 0.10276617436284058,
"volume": 136.2315965034336,
"volume_molar": 5.8600417864514345,
"formula_full": "Li2 Mn1 Cr3 O8",
"formula_reduced": "Li2MnCr3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.324044102955665,
"spacegroup": 160
},
{
"id": "jvasp-12403",
"created_at": "2022-09-04T14:36:42.310747Z",
"updated_at": "2022-09-04T14:36:42.310761Z",
"structure_string": "Zn2 In4 S8\n1.0\n6.564241 0.000000 3.789866\n2.188080 6.188825 3.789866\n0.000000 0.000000 7.579732\nZn In S\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Zn\n0.875000 0.875001 0.875001 Zn\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n-0.000000 0.500000 0.500000 In\n0.500000 -0.000000 0.500000 In\n0.745934 0.745935 0.745935 S\n0.254065 0.254066 0.737805 S\n0.254065 0.737806 0.254066 S\n0.737805 0.254066 0.254066 S\n0.745934 0.262195 0.745935 S\n0.262195 0.745935 0.745935 S\n0.254065 0.254066 0.254065 S\n0.745934 0.745935 0.262196 S\n",
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],
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"density_atomic": 0.04546544702478843,
"volume": 307.92614867213325,
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"formula_full": "Zn2 In4 S8",
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{
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"created_at": "2022-09-04T14:36:48.273594Z",
"updated_at": "2022-09-04T14:36:48.273621Z",
"structure_string": "Li2 Fe3 W1 O8\n1.0\n5.672472 -0.094554 -0.066859\n2.754350 4.959781 -0.066859\n2.754350 1.590225 4.698413\nLi Fe W O\n2 3 1 8\ndirect\n0.124477 0.124477 0.124477 Li\n0.875523 0.875525 0.875522 Li\n0.000000 0.500001 0.500000 Fe\n0.500000 0.000001 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.500001 0.499999 W\n0.264909 0.264910 0.264909 O\n0.256637 0.256638 0.726876 O\n0.256637 0.726877 0.256637 O\n0.726876 0.256638 0.256637 O\n0.273123 0.743364 0.743362 O\n0.743363 0.273125 0.743362 O\n0.743363 0.743364 0.273123 O\n0.735090 0.735092 0.735090 O\n",
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"formula_full": "Li2 Fe3 W1 O8",
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{
"id": "jvasp-58500",
"created_at": "2022-09-04T14:37:05.698008Z",
"updated_at": "2022-09-04T14:37:05.698034Z",
"structure_string": "Y2 Ni4 O8\n1.0\n5.345422 0.044173 3.013952\n1.781103 5.040155 3.013952\n0.061915 0.044173 6.136254\nY Ni O\n2 4 8\ndirect\n0.624995 0.624994 0.624996 Y\n0.375004 0.375003 0.375004 Y\n-0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 -0.000000 0.000000 Ni\n-0.000000 -0.000000 0.500000 Ni\n0.198388 0.767224 0.767226 O\n0.232774 0.232773 0.801611 O\n0.232774 0.801610 0.232774 O\n0.232798 0.232798 0.232799 O\n0.767225 0.767224 0.198389 O\n0.801611 0.232773 0.232774 O\n0.767225 0.198387 0.767226 O\n0.767201 0.767200 0.767202 O\n",
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"volume": 163.43184339708847,
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{
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"created_at": "2022-09-04T14:38:52.147193Z",
"updated_at": "2022-09-04T14:38:52.147221Z",
"structure_string": "Ti2 Cr2 Ag2 S8\n1.0\n3.477460 0.000000 0.000000\n0.000000 5.951061 0.133003\n0.000000 0.071841 12.621051\nTi Cr Ag S\n2 2 2 8\ndirect\n0.500000 0.531282 0.251564 Ti\n0.500000 0.468717 0.748436 Ti\n-0.000000 0.016536 0.752442 Cr\n-0.000000 0.983463 0.247557 Cr\n0.500000 0.500000 -0.000000 Ag\n0.000000 -0.000000 0.500000 Ag\n0.500000 0.153491 0.865820 S\n0.500000 0.846509 0.134179 S\n-0.000000 0.657293 0.367350 S\n-0.000000 0.342706 0.632649 S\n-0.000000 0.668465 0.852914 S\n-0.000000 0.331535 0.147085 S\n0.500000 0.156175 0.349767 S\n0.500000 0.843824 0.650233 S\n",
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"spacegroup": 10
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{
"id": "jvasp-119654",
"created_at": "2022-09-04T14:38:52.319029Z",
"updated_at": "2022-09-04T14:38:52.319055Z",
"structure_string": "Li1 Fe2 Rh3 O8\n1.0\n5.193456 0.013388 2.827194\n1.685960 4.912200 2.827194\n0.018699 0.013388 5.913093\nLi Fe Rh O\n1 2 3 8\ndirect\n0.249657 0.249657 0.249657 Li\n0.623533 0.623533 0.623531 Fe\n0.001409 0.001409 0.001409 Fe\n0.623595 0.623595 0.128339 Rh\n0.128340 0.623595 0.623594 Rh\n0.623595 0.128341 0.623594 Rh\n0.384955 0.384955 0.384954 O\n0.396464 0.396464 0.836350 O\n0.836352 0.396464 0.396462 O\n0.396464 0.836352 0.396462 O\n0.867320 0.867321 0.867318 O\n0.858301 0.858301 0.401716 O\n0.401718 0.858301 0.858299 O\n0.858301 0.401718 0.858298 O\n",
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"formula_full": "Li1 Fe2 Rh3 O8",
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},
{
"id": "jvasp-119682",
"created_at": "2022-09-04T14:38:52.799609Z",
"updated_at": "2022-09-04T14:38:52.799629Z",
"structure_string": "Y2 Mg2 Ti2 S8\n1.0\n6.647544 0.000416 3.938287\n2.141239 6.118639 3.964786\n-0.011464 0.020991 7.598773\nY Mg Ti S\n2 2 2 8\ndirect\n0.500001 0.500001 0.499998 Y\n0.000002 0.499997 0.500001 Y\n0.878038 0.871957 0.871960 Mg\n0.121961 0.128045 0.128043 Mg\n0.500000 0.500003 0.999997 Ti\n0.500001 0.999997 0.500003 Ti\n0.723778 0.751889 0.751892 S\n0.267891 0.231238 0.732988 S\n0.267886 0.732991 0.231234 S\n0.727559 0.248109 0.248108 S\n0.732112 0.267011 0.768765 S\n0.272440 0.751892 0.751891 S\n0.276225 0.248110 0.248109 S\n0.732112 0.768761 0.267014 S\n",
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],
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"formula_full": "Y2 Mg2 Ti2 S8",
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}
]
}