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{
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{
"id": "jvasp-53112",
"created_at": "2022-09-04T14:37:27.307173Z",
"updated_at": "2022-09-04T14:37:27.307208Z",
"structure_string": "Yb3 Sm3 S8\n1.0\n6.874234 -0.018294 -2.398681\n-3.465628 5.932085 -2.433956\n0.032905 0.013565 7.288558\nYb Sm S\n3 3 8\ndirect\n0.125321 0.747632 0.874468 Yb\n0.249999 0.626358 0.376358 Yb\n0.374677 0.249146 0.622311 Yb\n0.749999 0.873592 0.123591 Sm\n0.625075 0.376228 0.252413 Sm\n0.874923 0.127338 0.751152 Sm\n0.996479 0.854387 0.498237 S\n0.503519 0.001757 0.857908 S\n0.146818 0.142103 0.141299 S\n0.353180 0.494480 0.995285 S\n0.642561 0.649228 0.647243 S\n0.503364 0.001449 0.354978 S\n0.857438 0.504682 0.006666 S\n0.996635 0.351614 0.498084 S\n",
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{
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"structure_string": "Ba3 Ti3 O8\n1.0\n5.768993 -0.054785 -0.069278\n-2.931942 4.968701 0.069278\n-0.084131 0.048572 7.011080\nBa Ti O\n3 3 8\ndirect\n0.001570 0.998430 0.001331 Ba\n0.331764 0.668235 0.665340 Ba\n0.666666 0.333333 0.333336 Ba\n0.984564 0.015433 0.517750 Ti\n0.348767 0.651232 0.148922 Ti\n0.666666 0.333333 0.833336 Ti\n0.001837 0.505809 0.006333 O\n0.166667 0.333333 0.333335 O\n0.494190 0.998162 0.006333 O\n0.666667 0.833332 0.333335 O\n0.331495 0.160857 0.660339 O\n0.500211 0.499788 0.993274 O\n0.839142 0.668503 0.660339 O\n0.833121 0.166877 0.673396 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 199.80405874752043,
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"formula_full": "Ba3 Ti3 O8",
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{
"id": "jvasp-52147",
"created_at": "2022-09-04T14:37:19.565194Z",
"updated_at": "2022-09-04T14:37:19.565224Z",
"structure_string": "Mn3 Cu3 O8\n1.0\n5.933367 0.076619 0.054178\n3.033038 5.100136 0.054178\n3.033038 1.751125 4.790396\nMn Cu O\n3 3 8\ndirect\n0.125000 0.625000 0.625001 Mn\n0.625000 0.124999 0.625001 Mn\n0.625000 0.625000 0.125001 Mn\n0.000081 0.000081 0.000081 Cu\n0.249919 0.249919 0.249919 Cu\n0.625000 0.625000 0.625001 Cu\n0.387296 0.387295 0.387296 O\n0.377632 0.377631 0.834615 O\n0.377632 0.834614 0.377632 O\n0.834614 0.377631 0.377632 O\n0.415386 0.872368 0.872370 O\n0.872369 0.415385 0.872370 O\n0.872369 0.872369 0.415387 O\n0.862705 0.862704 0.862706 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 142.7481934673287,
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"formula_full": "Mn3 Cu3 O8",
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},
{
"id": "jvasp-56172",
"created_at": "2022-09-04T14:38:36.367006Z",
"updated_at": "2022-09-04T14:38:36.367030Z",
"structure_string": "Mg6 Si16 Ir6\n1.0\n7.544074 -0.000000 4.355573\n2.514691 7.112621 4.355573\n-0.000000 -0.000000 8.711147\nMg Si Ir\n6 16 6\ndirect\n0.349994 0.349994 0.349994 Mg\n0.349994 0.950017 0.349994 Mg\n0.950016 0.349994 0.349994 Mg\n0.000000 0.000000 0.000000 Mg\n0.349994 0.349994 0.950017 Mg\n0.750000 0.750000 0.750000 Mg\n0.574207 0.574207 0.574208 Si\n0.667419 0.389140 0.971720 Si\n0.574207 0.277378 0.574208 Si\n0.389140 0.971720 0.971720 Si\n0.389140 0.971720 0.667419 Si\n0.971720 0.667419 0.389140 Si\n0.971720 0.667419 0.971720 Si\n0.277378 0.574207 0.574208 Si\n0.971720 0.389140 0.667419 Si\n0.971720 0.971720 0.667419 Si\n0.667419 0.971720 0.389140 Si\n0.667419 0.971720 0.971720 Si\n0.971720 0.389140 0.971720 Si\n0.389140 0.667419 0.971720 Si\n0.574207 0.574207 0.277378 Si\n0.971720 0.971720 0.389140 Si\n0.254955 0.745045 0.745045 Ir\n0.254955 0.745045 0.254955 Ir\n0.745044 0.745045 0.254955 Ir\n0.254955 0.254955 0.745045 Ir\n0.745044 0.254955 0.745045 Ir\n0.745044 0.254955 0.254955 Ir\n",
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{
"id": "jvasp-116480",
"created_at": "2022-09-04T14:38:41.709285Z",
"updated_at": "2022-09-04T14:38:41.709318Z",
"structure_string": "Lu3 Ga8 Rh3\n1.0\n7.811162 0.046182 -2.103165\n-0.751550 3.954571 -7.016853\n-0.078352 -0.046182 8.088968\nLu Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 -0.000001 Lu\n0.165570 0.165570 -0.000000 Lu\n0.834430 0.834429 -0.000001 Lu\n0.658966 0.375453 0.283512 Ga\n0.341034 0.624546 0.716488 Ga\n0.091943 0.375454 0.716488 Ga\n0.908057 0.624546 0.283511 Ga\n0.542859 0.170409 0.372450 Ga\n0.457141 0.829591 0.627549 Ga\n0.797958 0.170409 0.627549 Ga\n0.202042 0.829591 0.372451 Ga\n0.000000 0.500000 0.500000 Rh\n0.221553 -0.000000 0.221552 Rh\n0.778448 -0.000000 0.778447 Rh\n",
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"elements": [
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],
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"formula_full": "Lu3 Ga8 Rh3",
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"formula_anonymous": "A3B3C8",
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"spacegroup": 71
},
{
"id": "jvasp-120591",
"created_at": "2022-09-04T14:38:51.522193Z",
"updated_at": "2022-09-04T14:38:51.522220Z",
"structure_string": "Li3 Fe3 O8\n1.0\n4.949538 0.045802 2.981427\n1.706825 4.646157 2.981427\n0.064978 0.045802 5.777769\nLi Fe O\n3 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.379216 0.379216 0.379216 Li\n0.620784 0.620784 0.620785 Li\n-0.000001 0.500000 0.000000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.249196 0.249196 0.789809 O\n0.789809 0.249196 0.249197 O\n0.249195 0.789809 0.249197 O\n0.761705 0.761705 0.761706 O\n0.750804 0.750804 0.210192 O\n0.210191 0.750804 0.750805 O\n0.750804 0.210191 0.750805 O\n0.238295 0.238295 0.238295 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10680355431685802,
"volume": 131.08177990468076,
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"formula_full": "Li3 Fe3 O8",
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"formula_anonymous": "A3B3C8",
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},
{
"id": "jvasp-45869",
"created_at": "2022-09-04T14:38:05.642939Z",
"updated_at": "2022-09-04T14:38:05.642957Z",
"structure_string": "Mg3 Fe3 O8\n1.0\n0.001852 4.162762 4.162762\n4.162762 0.001852 4.162762\n4.162762 4.162762 0.001852\nMg Fe O\n3 3 8\ndirect\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n0.125000 0.625000 0.625000 Mg\n0.993782 0.993782 0.993782 Fe\n0.256217 0.256217 0.256217 Fe\n0.625000 0.625000 0.625000 Fe\n0.855203 0.393160 0.393160 O\n0.382777 0.382777 0.382777 O\n0.393160 0.855203 0.393160 O\n0.393160 0.393160 0.855203 O\n0.856839 0.394796 0.856839 O\n0.856839 0.856839 0.394796 O\n0.394796 0.856839 0.856839 O\n0.867222 0.867222 0.867222 O\n",
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"density_atomic": 0.09710536317985459,
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"formula_anonymous": "A3B3C8",
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},
{
"id": "jvasp-48261",
"created_at": "2022-09-04T14:36:13.788488Z",
"updated_at": "2022-09-04T14:36:13.788516Z",
"structure_string": "Li3 Fe3 O8\n1.0\n5.634816 -0.001822 -0.003520\n-2.815808 4.880844 0.001443\n-2.814958 -1.625490 4.774720\nLi Fe O\n3 3 8\ndirect\n0.000580 0.000373 0.000926 Li\n0.241574 0.620858 0.862412 Li\n0.759590 0.379889 0.139444 Li\n0.500585 0.500376 0.500928 Fe\n0.500585 0.000374 0.500928 Fe\n0.000580 0.000373 0.500929 Fe\n0.502398 0.751288 0.712946 O\n0.961655 0.751254 0.712900 O\n0.961674 0.210568 0.712934 O\n0.477134 0.238658 0.715774 O\n0.498764 0.249458 0.288906 O\n0.039507 0.249492 0.288951 O\n0.039487 0.790177 0.288918 O\n0.524034 0.762091 0.286086 O\n",
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{
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"created_at": "2022-09-04T14:38:50.413399Z",
"updated_at": "2022-09-04T14:38:50.413426Z",
"structure_string": "Sr3 Sn3 Au8\n1.0\n7.655638 0.040771 4.858727\n6.157654 4.549039 4.858727\n0.097619 0.032436 9.795655\nSr Sn Au\n3 3 8\ndirect\n0.700623 0.700624 0.264264 Sr\n0.299376 0.299377 0.735737 Sr\n0.000000 0.000000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sn\n0.328249 0.328250 0.323567 Sn\n0.671750 0.671751 0.676434 Sn\n0.874099 0.874100 0.853582 Au\n0.125900 0.125900 0.146419 Au\n0.136141 0.136141 0.573988 Au\n0.863859 0.863859 0.426013 Au\n0.493772 0.493773 0.318625 Au\n0.506227 0.506228 0.681376 Au\n0.649059 0.649060 0.974181 Au\n0.350941 0.350941 0.025820 Au\n",
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{
"id": "jvasp-119574",
"created_at": "2022-09-04T14:38:53.123275Z",
"updated_at": "2022-09-04T14:38:53.123301Z",
"structure_string": "Dy3 Ga8 Ir3\n1.0\n7.859456 0.004438 -2.201204\n-0.806571 3.974499 -7.083019\n-0.012994 -0.004438 8.161873\nDy Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000001 Dy\n0.168961 0.168961 0.000000 Dy\n0.831040 0.831040 0.000001 Dy\n0.091236 0.375426 0.715810 Ga\n0.908765 0.624575 0.284191 Ga\n0.659617 0.375426 0.284191 Ga\n0.340384 0.624574 0.715810 Ga\n0.797743 0.169751 0.627993 Ga\n0.202258 0.830250 0.372008 Ga\n0.541759 0.169751 0.372008 Ga\n0.458242 0.830250 0.627992 Ga\n0.000000 0.500000 0.500000 Ir\n0.778683 -0.000000 0.778683 Ir\n0.221318 -0.000000 0.221318 Ir\n",
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},
{
"id": "jvasp-119127",
"created_at": "2022-09-04T14:38:35.167921Z",
"updated_at": "2022-09-04T14:38:35.167946Z",
"structure_string": "V3 Cr3 B8\n1.0\n2.955556 0.000000 0.000000\n0.000000 2.991580 0.000000\n-0.000000 0.000000 13.061576\nV Cr B\n3 3 8\ndirect\n0.000000 0.000000 0.810697 V\n0.500001 0.000000 0.001745 V\n-0.000000 0.500000 0.498641 V\n0.000000 0.000000 0.187097 Cr\n0.500001 0.500000 0.687769 Cr\n0.500001 0.500000 0.312901 Cr\n0.500001 0.000000 0.432007 B\n-0.000000 0.500000 0.935193 B\n-0.000000 0.500000 0.068409 B\n0.500001 0.000000 0.565269 B\n0.000000 0.000000 0.359610 B\n0.500001 0.500000 0.863406 B\n0.500001 0.500000 0.140803 B\n0.000000 0.000000 0.636454 B\n",
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],
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{
"id": "jvasp-91480",
"created_at": "2022-09-04T14:35:47.334203Z",
"updated_at": "2022-09-04T14:35:47.334229Z",
"structure_string": "K6 Sb14 S6 O18\n1.0\n14.473619 0.000001 -0.000000\n-7.236811 12.534522 0.000000\n-0.000000 -0.000000 5.672816\nK Sb S O\n6 14 6 18\ndirect\n0.708001 0.897580 0.640142 K\n0.189580 0.291999 0.640142 K\n0.291999 0.102420 0.140141 K\n0.897580 0.189579 0.140141 K\n0.810420 0.708000 0.140141 K\n0.102420 0.810420 0.640142 K\n0.333333 0.666667 0.751911 Sb\n0.666667 0.333333 0.251911 Sb\n0.719021 0.167187 0.645996 Sb\n0.167187 0.448166 0.145994 Sb\n0.448166 0.280979 0.645996 Sb\n0.612938 0.596971 0.633828 Sb\n0.984033 0.387062 0.633828 Sb\n0.387062 0.403029 0.133828 Sb\n0.403029 0.015966 0.633828 Sb\n0.015967 0.612938 0.133828 Sb\n0.596971 0.984033 0.133828 Sb\n0.832813 0.551834 0.645996 Sb\n0.551834 0.719021 0.145994 Sb\n0.280979 0.832813 0.145994 Sb\n0.164243 0.630106 0.571756 S\n0.835757 0.369894 0.071755 S\n0.534137 0.164243 0.071755 S\n0.465863 0.835757 0.571756 S\n0.630106 0.465863 0.071755 S\n0.369894 0.534136 0.571756 S\n0.935239 0.647432 0.890304 O\n0.936953 0.640734 0.388892 O\n0.712195 0.064761 0.890304 O\n0.226893 0.349900 0.126149 O\n0.703781 0.063047 0.388892 O\n0.123006 0.773107 0.126149 O\n0.773107 0.650100 0.626149 O\n0.064761 0.352568 0.390303 O\n0.352568 0.287805 0.890304 O\n0.359266 0.296219 0.388892 O\n0.640734 0.703781 0.888893 O\n0.647432 0.712194 0.390303 O\n0.650100 0.876994 0.126149 O\n0.349900 0.123006 0.626149 O\n0.063047 0.359266 0.888893 O\n0.876994 0.226893 0.626149 O\n0.287805 0.935239 0.390303 O\n0.296219 0.936952 0.888893 O\n",
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"formula_full": "K6 Sb14 S6 O18",
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}
]
}