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{
"id": "jvasp-117329",
"created_at": "2022-09-04T14:38:26.289609Z",
"updated_at": "2022-09-04T14:38:26.289637Z",
"structure_string": "Nd1 Sb12 Ru4\n1.0\n7.682550 0.000000 -2.716192\n-3.841275 6.653284 -2.716192\n0.000000 0.000000 8.148575\nNd Sb Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.157707 0.338838 0.496545 Sb\n0.842292 0.661161 0.503454 Sb\n0.157707 0.661161 0.818868 Sb\n0.842292 0.338838 0.181131 Sb\n0.503453 0.842292 0.661161 Sb\n0.496546 0.157707 0.338838 Sb\n0.181130 0.842292 0.338838 Sb\n0.338838 0.496546 0.157707 Sb\n0.661161 0.503454 0.842292 Sb\n0.661161 0.818868 0.157707 Sb\n0.338838 0.181131 0.842292 Sb\n0.818869 0.157707 0.661161 Sb\n-0.000000 0.500000 -0.000000 Ru\n-0.000000 -0.000000 0.500000 Ru\n0.500000 -0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n",
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{
"id": "jvasp-46403",
"created_at": "2022-09-04T14:38:10.760045Z",
"updated_at": "2022-09-04T14:38:10.760082Z",
"structure_string": "Li1 Sb1 Te2 W1 O12\n1.0\n5.084708 0.003518 0.001537\n-0.004477 5.332048 -0.048297\n-0.021744 -0.457611 7.357129\nLi Sb Te W O\n1 1 2 1 12\ndirect\n0.998716 0.578382 0.715288 Li\n0.499301 0.500071 0.491329 Sb\n0.503904 0.507095 -0.000941 Te\n0.000447 0.003702 0.496480 Te\n0.001711 0.012926 0.004065 W\n0.694572 0.193485 0.940042 O\n0.821232 0.314707 0.569521 O\n0.193329 0.310945 0.058447 O\n0.637448 0.505743 0.241295 O\n0.364408 0.496926 0.753068 O\n0.166121 0.679261 0.443874 O\n0.875381 0.005828 0.246634 O\n0.303087 0.811583 0.057746 O\n0.112019 -0.009880 0.752415 O\n0.316804 0.173300 0.431374 O\n0.812186 0.690332 0.933859 O\n0.699338 0.811201 0.572704 O\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.08527555914032568,
"volume": 199.35372070707334,
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"formula_full": "Li1 Sb1 Te2 W1 O12",
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"spacegroup": 1
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{
"id": "jvasp-43056",
"created_at": "2022-09-04T14:38:09.926177Z",
"updated_at": "2022-09-04T14:38:09.926200Z",
"structure_string": "V5 O12\n1.0\n4.910446 -0.105126 0.035629\n2.048897 4.463804 -0.035629\n-0.454494 0.725675 9.001479\nV O\n5 12\ndirect\n0.050614 0.050614 0.250000 V\n0.049757 0.476923 0.966840 V\n0.476923 0.049756 0.533160 V\n0.429139 0.429138 0.250000 V\n0.610457 0.610455 0.750000 V\n0.798329 0.698396 0.604828 O\n0.698399 0.798327 0.895172 O\n0.737934 0.388926 0.143941 O\n0.388928 0.737932 0.356059 O\n0.534197 0.308542 0.625570 O\n0.282715 0.191769 0.117402 O\n0.737962 0.084383 0.359505 O\n0.191770 0.282714 0.382598 O\n0.275207 0.923340 0.653034 O\n0.923342 0.275205 0.846966 O\n0.308543 0.534196 0.874430 O\n0.084384 0.737961 0.140495 O\n",
"nsites": 17,
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"elements": [
"V",
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],
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"density": 3.718201238240905,
"density_atomic": 0.0852150829209938,
"volume": 199.49519987865713,
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"formula_full": "V5 O12",
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"formula_anonymous": "A5B12",
"energy_above_hull": 3.599283705882353,
"spacegroup": 5
},
{
"id": "jvasp-86205",
"created_at": "2022-09-04T14:35:41.142113Z",
"updated_at": "2022-09-04T14:35:41.142144Z",
"structure_string": "Sm1 Sb12 Os4\n1.0\n7.709536 0.000000 -2.725732\n-3.854767 6.676654 -2.725732\n0.000000 0.000000 8.177197\nSm Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.844028 0.182002 0.337974 Sb\n0.155972 0.817998 0.662027 Sb\n0.844027 0.506053 0.662027 Sb\n0.662027 0.155973 0.817999 Sb\n0.337974 0.155973 0.493947 Sb\n0.155973 0.493946 0.337974 Sb\n0.506054 0.662026 0.844028 Sb\n0.493946 0.337973 0.155973 Sb\n0.182002 0.337973 0.844028 Sb\n0.662026 0.844027 0.506054 Sb\n0.337973 0.844027 0.182002 Sb\n0.817998 0.662026 0.155973 Sb\n-0.000000 0.500000 -0.000000 Os\n0.500000 0.500000 0.500000 Os\n-0.000000 -0.000000 0.500000 Os\n0.500000 -0.000000 0.000000 Os\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.040388465151514244,
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"formula_full": "Sm1 Sb12 Os4",
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"spacegroup": 204
},
{
"id": "jvasp-48885",
"created_at": "2022-09-04T14:35:41.622054Z",
"updated_at": "2022-09-04T14:35:41.622082Z",
"structure_string": "Li6 Co1 Si2 O8\n1.0\n5.036924 -0.018817 -0.009136\n0.534795 5.428287 -0.048474\n1.136922 0.042704 6.063707\nLi Co Si O\n6 1 2 8\ndirect\n0.846529 0.603145 0.188887 Li\n0.382605 0.737393 0.966835 Li\n0.234393 0.630158 0.393297 Li\n0.765605 0.369841 0.606704 Li\n0.617393 0.262606 0.033166 Li\n0.153469 0.396854 0.811113 Li\n0.499999 -0.000001 0.500000 Co\n0.121625 0.196180 0.276951 Si\n0.878373 0.803820 0.723049 Si\n0.702593 0.071006 0.774966 O\n0.211732 0.782719 0.705280 O\n0.297405 0.928993 0.225035 O\n0.808946 0.714053 0.482919 O\n0.765752 0.588975 0.899691 O\n0.234246 0.411024 0.100310 O\n0.191052 0.285946 0.517082 O\n0.788266 0.217280 0.294721 O\n",
"nsites": 17,
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"elements": [
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"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.849722091905791,
"density_atomic": 0.10245794095970269,
"volume": 165.92174155330918,
"volume_molar": 5.877671075166876,
"formula_full": "Li6 Co1 Si2 O8",
"formula_reduced": "Li6Co(SiO4)2",
"formula_anonymous": "AB2C6D8",
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"spacegroup": 2
},
{
"id": "jvasp-52408",
"created_at": "2022-09-04T14:35:42.512729Z",
"updated_at": "2022-09-04T14:35:42.512745Z",
"structure_string": "Na1 Cu2 H2 Se2 O10\n1.0\n4.091156 3.155767 -2.355377\n-4.091156 3.155767 2.355377\n-0.314299 0.000000 7.804134\nNa Cu H Se O\n1 2 2 2 10\ndirect\n0.500000 0.500000 0.500000 Na\n-0.000000 0.500000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.291997 0.708004 0.801196 H\n0.708004 0.291997 0.198804 H\n0.912795 0.087206 0.690358 Se\n0.087206 0.912795 0.309641 Se\n0.183201 0.255019 0.256899 O\n0.744982 0.816800 0.256899 O\n0.816800 0.744982 0.743100 O\n0.255019 0.183201 0.743100 O\n0.180223 0.819778 0.178635 O\n0.765757 0.234244 0.448227 O\n0.329821 0.670180 0.947751 O\n0.819778 0.180223 0.821365 O\n0.234243 0.765757 0.551773 O\n0.670180 0.329821 0.052248 O\n",
"nsites": 17,
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"elements": [
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"H",
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],
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"density": 3.9649738073051632,
"density_atomic": 0.08636375655290204,
"volume": 196.84183132523498,
"volume_molar": 6.972995386451426,
"formula_full": "Na1 Cu2 H2 Se2 O10",
"formula_reduced": "NaCu2H2(SeO5)2",
"formula_anonymous": "AB2C2D2E10",
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"spacegroup": 12
},
{
"id": "jvasp-86189",
"created_at": "2022-09-04T14:35:42.247945Z",
"updated_at": "2022-09-04T14:35:42.247977Z",
"structure_string": "Rb1 Cd1 Ag3 C6 N6\n1.0\n6.870921 0.000000 -0.000000\n-3.435461 5.950392 -0.000000\n-0.000000 0.000000 8.489219\nRb Cd Ag C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n0.508280 0.016559 0.500000 Ag\n0.508280 0.491720 0.500000 Ag\n0.983441 0.491720 0.500000 Ag\n0.986540 0.344130 0.291944 C\n0.357589 0.344130 0.708056 C\n0.986540 0.642410 0.708056 C\n0.655870 0.642410 0.291944 C\n0.655870 0.013460 0.708056 C\n0.357589 0.013460 0.291944 C\n0.990531 0.262515 0.172125 N\n0.737485 0.728016 0.172125 N\n0.737485 0.009469 0.827875 N\n0.271984 0.262515 0.827875 N\n0.271984 0.009469 0.172125 N\n0.990531 0.728016 0.827875 N\n",
"nsites": 17,
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"elements": [
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],
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"density": 3.2418014013845067,
"density_atomic": 0.04898021100017427,
"volume": 347.07894582037454,
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"formula_full": "Rb1 Cd1 Ag3 C6 N6",
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},
{
"id": "jvasp-86062",
"created_at": "2022-09-04T14:35:42.984816Z",
"updated_at": "2022-09-04T14:35:42.984840Z",
"structure_string": "K1 Ni1 Au3 C6 N6\n1.0\n6.687148 0.000000 -0.000000\n-3.343574 5.791240 0.000000\n0.000000 0.000000 7.792918\nK Ni Au C N\n1 1 3 6 6\ndirect\n0.666667 0.333333 0.500000 K\n0.000000 0.000000 0.500000 Ni\n0.496594 0.503406 0.000000 Au\n0.006813 0.503406 0.000000 Au\n0.496595 0.993188 0.000000 Au\n0.338048 0.992730 0.784541 C\n0.007270 0.345317 0.784541 C\n0.007270 0.661952 0.215460 C\n0.338048 0.345317 0.215460 C\n0.654684 0.661952 0.784541 C\n0.654684 0.992730 0.215460 C\n0.242245 0.245936 0.339916 N\n0.754065 0.757756 0.660085 N\n0.242245 0.996308 0.660085 N\n0.754065 0.996308 0.339916 N\n0.003692 0.757756 0.339916 N\n0.003692 0.245936 0.660085 N\n",
"nsites": 17,
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],
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"formula_full": "K1 Ni1 Au3 C6 N6",
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{
"id": "jvasp-48504",
"created_at": "2022-09-04T14:35:42.831062Z",
"updated_at": "2022-09-04T14:35:42.831080Z",
"structure_string": "Li5 V1 Cr3 O8\n1.0\n-2.838446 -1.677988 -4.855197\n-2.838446 -5.136976 -0.007533\n-5.869003 -0.010557 -0.007533\nLi V Cr O\n5 1 3 8\ndirect\n0.931606 0.931609 0.931607 Li\n0.000001 0.000001 0.500000 Li\n0.068393 0.068393 0.068393 Li\n0.500000 0.000001 0.000001 Li\n0.000001 0.500000 0.000001 Li\n0.500000 0.500001 0.500000 V\n-0.000001 0.500001 0.500000 Cr\n0.500000 0.500001 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.253021 0.734092 0.253022 O\n0.743245 0.743247 0.743246 O\n0.746978 0.265910 0.746978 O\n0.265908 0.746980 0.746978 O\n0.746978 0.746979 0.265909 O\n0.253021 0.253022 0.734091 O\n0.734091 0.253022 0.253022 O\n0.256754 0.256755 0.256754 O\n",
"nsites": 17,
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],
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"formula_full": "Li5 V1 Cr3 O8",
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},
{
"id": "jvasp-86173",
"created_at": "2022-09-04T14:35:46.745454Z",
"updated_at": "2022-09-04T14:35:46.745484Z",
"structure_string": "K1 Co1 Au3 C6 N6\n1.0\n6.718413 0.000000 -0.000000\n-3.359206 5.818316 0.000000\n0.000000 0.000000 7.596066\nK Co Au C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.500000 Co\n0.503688 0.007377 0.000000 Au\n0.992622 0.496312 0.000000 Au\n0.503688 0.496312 0.000000 Au\n0.667498 0.659997 0.782630 C\n0.992498 0.332502 0.782630 C\n0.340003 0.332502 0.217370 C\n0.340003 0.007502 0.782630 C\n0.667498 0.007502 0.217370 C\n0.992498 0.659997 0.217370 C\n0.235635 0.003369 0.657997 N\n0.996631 0.764365 0.342003 N\n0.767733 0.003369 0.342003 N\n0.235635 0.232267 0.342003 N\n0.767733 0.764365 0.657997 N\n0.996631 0.232267 0.657997 N\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.05725272861046124,
"volume": 296.92907940974106,
"volume_molar": 10.518521834956932,
"formula_full": "K1 Co1 Au3 C6 N6",
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},
{
"id": "jvasp-43560",
"created_at": "2022-09-04T14:35:44.951459Z",
"updated_at": "2022-09-04T14:35:44.951480Z",
"structure_string": "Li1 V4 O5 F7\n1.0\n4.979421 -0.002907 0.008090\n2.387012 4.701917 0.031790\n2.307519 1.683718 8.316367\nLi V O F\n1 4 5 7\ndirect\n0.428532 0.261208 0.853295 Li\n0.985694 0.989297 0.007074 V\n0.795978 0.728566 0.736219 V\n0.513223 0.519393 0.493345 V\n0.201754 0.263554 0.243900 V\n0.178121 0.186467 0.066978 O\n0.825520 0.423299 0.323900 O\n0.181022 0.564167 0.679156 O\n0.836108 0.837070 0.920445 O\n0.673147 0.671095 0.577789 O\n0.326728 0.314702 0.426873 F\n0.728188 0.386743 0.880616 F\n0.328837 0.951168 0.823285 F\n0.732007 0.129539 0.630854 F\n0.246493 0.877706 0.372837 F\n0.672550 0.067422 0.189330 F\n0.243812 0.622544 0.129758 F\n",
"nsites": 17,
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"elements": [
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],
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"density": 3.6182839704562855,
"density_atomic": 0.08742816540655704,
"volume": 194.4453474569308,
"volume_molar": 6.88810148536909,
"formula_full": "Li1 V4 O5 F7",
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"formula_anonymous": "AB4C5D7",
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},
{
"id": "jvasp-86611",
"created_at": "2022-09-04T14:35:42.652030Z",
"updated_at": "2022-09-04T14:35:42.652049Z",
"structure_string": "Rb3 Cu8 S6\n1.0\n3.902619 0.000000 0.000000\n-1.951310 8.610437 -2.401399\n0.000000 -0.152091 9.897738\nRb Cu S\n3 8 6\ndirect\n0.309519 0.619038 0.697998 Rb\n0.690481 0.380962 0.302003 Rb\n0.500000 0.000000 0.000000 Rb\n0.480464 0.960929 0.358119 Cu\n0.905470 0.810941 0.201759 Cu\n0.696195 0.392388 0.909506 Cu\n0.093130 0.186259 0.537035 Cu\n0.094530 0.189060 0.798241 Cu\n0.906871 0.813741 0.462965 Cu\n0.519536 0.039071 0.641881 Cu\n0.303806 0.607612 0.090495 Cu\n0.345996 0.691993 0.352416 S\n0.654004 0.308007 0.647584 S\n0.836175 0.672351 0.977789 S\n0.038202 0.076404 0.299042 S\n0.961798 0.923597 0.700958 S\n0.163825 0.327650 0.022211 S\n",
"nsites": 17,
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"elements": [
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],
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"density": 4.799347129144315,
"density_atomic": 0.0513330194492328,
"volume": 331.17085615453846,
"volume_molar": 11.731514772778489,
"formula_full": "Rb3 Cu8 S6",
"formula_reduced": "Rb3(Cu4S3)2",
"formula_anonymous": "A3B6C8",
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}
]
}