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{
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{
"id": "jvasp-37586",
"created_at": "2022-09-04T14:38:08.466160Z",
"updated_at": "2022-09-04T14:38:08.466195Z",
"structure_string": "Sm10 Sb6\n1.0\n9.191259 0.000048 0.000000\n-4.595590 7.959892 0.000000\n0.000000 0.000000 6.385673\nSm Sb\n10 6\ndirect\n0.248510 0.999993 0.250000 Sm\n0.751489 0.000006 0.750000 Sm\n0.999993 0.248511 0.250000 Sm\n0.751485 0.751485 0.250000 Sm\n0.248516 0.248516 0.750000 Sm\n0.000007 0.751489 0.750000 Sm\n0.333334 0.666668 -0.000000 Sm\n0.666667 0.333335 0.500000 Sm\n0.666667 0.333335 0.000000 Sm\n0.333334 0.666668 0.500000 Sm\n0.613692 0.000003 0.250000 Sb\n0.386308 -0.000002 0.750000 Sb\n0.000002 0.613691 0.250000 Sb\n0.386312 0.386313 0.250000 Sb\n0.613687 0.613688 0.750000 Sb\n-0.000002 0.386308 0.750000 Sb\n",
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{
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"updated_at": "2022-09-04T14:38:12.765328Z",
"structure_string": "Ti6 O10\n1.0\n3.861050 0.000000 0.000000\n-1.930525 4.891258 -0.113411\n0.000000 0.032681 9.333716\nTi O\n6 10\ndirect\n0.943485 0.886968 0.640003 Ti\n0.056517 0.113033 0.359997 Ti\n0.868554 0.737105 0.955241 Ti\n0.131448 0.262895 0.044759 Ti\n0.220782 0.441562 0.737056 Ti\n0.779219 0.558438 0.262945 Ti\n0.587478 0.174956 0.340543 O\n0.412523 0.825044 0.659458 O\n0.673385 0.346770 0.054660 O\n0.326616 0.653230 0.945340 O\n0.871344 0.742684 0.442586 O\n0.128658 0.257316 0.557415 O\n0.242476 0.484952 0.243561 O\n0.757526 0.515049 0.756439 O\n0.042575 0.085150 0.847086 O\n0.957427 0.914850 0.152915 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.212415205460059,
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"volume": 176.28519322234095,
"volume_molar": 6.635089046804595,
"formula_full": "Ti6 O10",
"formula_reduced": "Ti3O5",
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"spacegroup": 12
},
{
"id": "jvasp-29543",
"created_at": "2022-09-04T14:38:01.590556Z",
"updated_at": "2022-09-04T14:38:01.590583Z",
"structure_string": "Cd2 Sb4 Se6 Br4\n1.0\n4.028155 -0.000000 0.700091\n1.297396 9.728539 4.473659\n0.025315 -0.011317 11.792903\nCd Sb Se Br\n2 4 6 4\ndirect\n0.350683 0.846438 0.452196 Cd\n0.649318 0.153562 0.547803 Cd\n0.046400 0.688081 0.219121 Sb\n0.953601 0.311919 0.780879 Sb\n0.704923 0.683667 0.906487 Sb\n0.295078 0.316333 0.093513 Sb\n0.460656 0.864109 0.214582 Se\n0.900274 0.172034 0.027421 Se\n0.539345 0.135891 0.785417 Se\n0.678201 0.503410 0.140192 Se\n0.099727 0.827966 0.972579 Se\n0.321800 0.496590 0.859808 Se\n0.101987 0.342103 0.453922 Br\n0.898014 0.657897 0.546078 Br\n0.213496 0.923419 0.649590 Br\n0.786505 0.076581 0.350410 Br\n",
"nsites": 16,
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"elements": [
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"Se",
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],
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"density_atomic": 0.034619875054783415,
"volume": 462.16226877425675,
"volume_molar": 17.395038978247044,
"formula_full": "Cd2 Sb4 Se6 Br4",
"formula_reduced": "CdSb2Se3Br2",
"formula_anonymous": "AB2C2D3",
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"spacegroup": 12
},
{
"id": "jvasp-5461",
"created_at": "2022-09-04T14:38:10.624996Z",
"updated_at": "2022-09-04T14:38:10.625013Z",
"structure_string": "Al2 Sb2 I12\n1.0\n6.896856 0.057715 2.377134\n2.925097 9.655246 1.807437\n0.096631 -0.023674 10.248752\nAl Sb I\n2 2 12\ndirect\n0.374415 0.795783 0.795782 Al\n0.625585 0.204218 0.204217 Al\n-0.000000 0.200494 0.799506 Sb\n0.000000 0.799507 0.200494 Sb\n0.066792 0.783285 0.454439 I\n0.933209 0.545561 0.216715 I\n0.933209 0.216715 0.545561 I\n0.066791 0.454439 0.783285 I\n0.533809 0.971638 0.290618 I\n0.466192 0.709382 0.028362 I\n0.466192 0.028362 0.709382 I\n0.533808 0.290618 0.971638 I\n0.018591 0.145055 0.145055 I\n0.981410 0.854945 0.854944 I\n0.442079 0.380140 0.380140 I\n0.557922 0.619860 0.619859 I\n",
"nsites": 16,
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"elements": [
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"Sb",
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],
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"density": 4.453946933751461,
"density_atomic": 0.023575678172902726,
"volume": 678.6655248114977,
"volume_molar": 25.5438707460882,
"formula_full": "Al2 Sb2 I12",
"formula_reduced": "AlSbI6",
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"spacegroup": 12
},
{
"id": "jvasp-44677",
"created_at": "2022-09-04T14:38:12.362157Z",
"updated_at": "2022-09-04T14:38:12.362191Z",
"structure_string": "Li4 Ti2 Cr2 O8\n1.0\n5.843880 -0.139131 0.019997\n0.216826 5.841430 0.020032\n-3.017631 -2.839156 4.140742\nLi Ti Cr O\n4 2 2 8\ndirect\n0.000000 0.499999 0.499999 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 -0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.247187 0.752832 0.015059 O\n0.243423 0.237366 0.490380 O\n0.247168 0.752814 0.484942 O\n0.762634 0.756578 0.009620 O\n0.237367 0.243422 0.990379 O\n0.752832 0.247186 0.515058 O\n0.756578 0.762633 0.509619 O\n0.752814 0.247168 0.984940 O\n",
"nsites": 16,
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"elements": [
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"Cr",
"O"
],
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"density": 4.152438920729491,
"density_atomic": 0.11255178046278003,
"volume": 142.15679160483003,
"volume_molar": 5.350551306464205,
"formula_full": "Li4 Ti2 Cr2 O8",
"formula_reduced": "Li2TiCrO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 74
},
{
"id": "jvasp-10121",
"created_at": "2022-09-04T14:38:08.665507Z",
"updated_at": "2022-09-04T14:38:08.665535Z",
"structure_string": "Na6 Sb2 O8\n1.0\n0.000000 5.489817 -0.009701\n6.617298 0.000000 0.000000\n0.000000 -1.949944 -5.474576\nNa Sb O\n6 2 8\ndirect\n0.250000 0.615616 -0.000000 Na\n0.750001 0.601462 0.500000 Na\n0.250001 0.874703 0.500000 Na\n0.750001 0.125297 0.500000 Na\n0.750000 0.384384 -0.000000 Na\n0.250001 0.398538 0.500000 Na\n0.250000 0.132710 -0.000000 Sb\n0.750000 0.867290 -0.000000 Sb\n0.039320 0.335344 0.770974 O\n0.460682 0.335344 0.229027 O\n0.960682 0.664656 0.229027 O\n0.539320 0.664656 0.770974 O\n0.500674 0.097724 0.801465 O\n0.999327 0.097724 0.198536 O\n0.000674 0.902277 0.801465 O\n0.499327 0.902277 0.198536 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.251004902646691,
"density_atomic": 0.08040030045075691,
"volume": 199.00423145557252,
"volume_molar": 7.4901968353817345,
"formula_full": "Na6 Sb2 O8",
"formula_reduced": "Na3SbO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.1013271375,
"spacegroup": 13
},
{
"id": "jvasp-30453",
"created_at": "2022-09-04T14:38:07.201123Z",
"updated_at": "2022-09-04T14:38:07.201159Z",
"structure_string": "Ga4 H4 O8\n1.0\n13.774404 0.000000 0.000000\n0.000000 3.036131 -0.000000\n0.000000 -0.000000 3.831745\nGa H O\n4 4 8\ndirect\n0.183499 0.750000 0.405266 Ga\n0.316501 0.250000 0.905265 Ga\n0.683499 0.750000 0.094733 Ga\n0.816500 0.250000 0.594733 Ga\n0.050842 0.250000 0.621461 H\n0.449158 0.750000 0.121461 H\n0.550842 0.250000 0.878537 H\n0.949158 0.750000 0.378538 H\n0.089071 0.250000 0.405146 O\n0.286479 0.250000 0.407564 O\n0.213521 0.750000 0.907563 O\n0.410929 0.750000 0.905146 O\n0.589071 0.250000 0.094853 O\n0.786479 0.250000 0.092436 O\n0.713521 0.750000 0.592435 O\n0.910929 0.750000 0.594852 O\n",
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"formula_full": "Ga4 H4 O8",
"formula_reduced": "GaHO2",
"formula_anonymous": "ABC2",
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"spacegroup": 62
},
{
"id": "jvasp-52540",
"created_at": "2022-09-04T14:38:12.114513Z",
"updated_at": "2022-09-04T14:38:12.114540Z",
"structure_string": "Na4 Dy4 O8\n1.0\n4.979387 6.629225 0.024751\n-4.979387 6.629225 -0.024751\n-5.050230 0.000000 3.304084\nNa Dy O\n4 4 8\ndirect\n0.694343 0.694344 0.749999 Na\n0.930285 0.930286 0.749999 Na\n0.069715 0.069715 0.250000 Na\n0.305657 0.305657 0.250000 Na\n0.182668 0.182669 0.749999 Dy\n0.443227 0.443228 0.749999 Dy\n0.817332 0.817332 0.250000 Dy\n0.556773 0.556774 0.250000 Dy\n0.206881 0.669261 0.749215 O\n0.438853 0.934460 0.794064 O\n0.330740 0.793119 0.249216 O\n0.065541 0.561147 0.294064 O\n0.934459 0.438854 0.705934 O\n0.669260 0.206882 0.750783 O\n0.561147 0.065542 0.205935 O\n0.793119 0.330740 0.250784 O\n",
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],
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"volume": 219.78945113919906,
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"formula_full": "Na4 Dy4 O8",
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},
{
"id": "jvasp-46965",
"created_at": "2022-09-04T14:38:02.236545Z",
"updated_at": "2022-09-04T14:38:02.236572Z",
"structure_string": "V4 O3 F9\n1.0\n5.068752 0.044476 -0.776042\n-2.357116 4.437478 1.524230\n-1.131947 -0.313722 8.751882\nV O F\n4 3 9\ndirect\n0.240760 0.738639 0.753499 V\n0.499666 0.460427 0.503908 V\n0.734390 0.262630 0.253434 V\n-0.004079 0.028998 -0.007395 V\n0.040810 0.375300 0.875119 O\n0.468884 0.133691 0.624324 O\n0.578894 0.416098 0.325604 O\n0.073034 0.329937 0.431618 F\n0.055934 0.923167 0.817705 F\n0.566697 0.824554 0.935194 F\n0.445611 0.589447 0.676155 F\n0.429876 0.167096 0.066945 F\n0.525450 0.867272 0.374253 F\n0.975934 0.625070 0.118274 F\n0.937422 0.076529 0.185730 F\n0.930708 0.681159 0.565630 F\n",
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],
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{
"id": "jvasp-46246",
"created_at": "2022-09-04T14:38:10.623811Z",
"updated_at": "2022-09-04T14:38:10.623837Z",
"structure_string": "Li4 Al2 Ni2 O8\n1.0\n0.000000 4.968124 0.002130\n5.370519 0.000000 0.000000\n0.000000 -4.967530 -6.315970\nLi Al Ni O\n4 2 2 8\ndirect\n0.254912 0.331163 0.752657 Li\n0.505812 0.834691 0.003925 Li\n0.254912 0.668837 0.252657 Li\n0.505812 0.165309 0.503925 Li\n0.750675 0.669298 0.754007 Al\n0.750675 0.330702 0.254007 Al\n0.997992 0.166729 0.999284 Ni\n0.997992 0.833271 0.499284 Ni\n0.380314 0.680145 0.743593 O\n0.641504 0.183888 0.020718 O\n0.089938 0.167145 0.485868 O\n0.867450 0.647138 0.262848 O\n0.380314 0.319856 0.243593 O\n0.641504 0.816112 0.520718 O\n0.089938 0.832855 0.985868 O\n0.867450 0.352863 0.762848 O\n",
"nsites": 16,
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"density_atomic": 0.09497683840655183,
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"volume_molar": 6.340641424830343,
"formula_full": "Li4 Al2 Ni2 O8",
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"spacegroup": 7
},
{
"id": "jvasp-46461",
"created_at": "2022-09-04T14:38:10.678215Z",
"updated_at": "2022-09-04T14:38:10.678234Z",
"structure_string": "Li4 Cr2 Fe2 O8\n1.0\n-2.867713 0.000912 -0.002728\n-0.001555 -4.924232 0.009398\n1.424500 0.867096 9.530493\nLi Cr Fe O\n4 2 2 8\ndirect\n0.994888 -0.000028 -0.000385 Li\n0.746179 0.244738 0.502457 Li\n0.494865 0.499920 0.999602 Li\n0.243368 0.755375 0.496742 Li\n0.869678 0.624480 0.749159 Cr\n0.119967 0.375531 0.250048 Cr\n0.370123 0.124971 0.750053 Fe\n0.619517 0.875017 0.249142 Fe\n0.926693 0.306924 0.863249 O\n0.176256 0.056643 0.362683 O\n0.562667 0.189743 0.135391 O\n0.677077 0.561812 0.364331 O\n0.312553 0.438195 0.634876 O\n0.813379 0.943357 0.636510 O\n0.062951 0.693060 0.135947 O\n0.426974 0.810252 0.863812 O\n",
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],
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"density_atomic": 0.11888215522605423,
"volume": 134.58706203278385,
"volume_molar": 5.0656389502267265,
"formula_full": "Li4 Cr2 Fe2 O8",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 12
},
{
"id": "jvasp-9759",
"created_at": "2022-09-04T14:38:07.227473Z",
"updated_at": "2022-09-04T14:38:07.227491Z",
"structure_string": "Na2 Ta2 Ge2 O10\n1.0\n5.478068 -0.018586 -1.439663\n-1.916438 5.131943 -1.439663\n0.014384 0.020651 7.463387\nNa Ta Ge O\n2 2 2 10\ndirect\n0.673511 0.326488 0.250000 Na\n0.326488 0.673510 0.750000 Na\n-0.000000 -0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.682779 0.317219 0.750000 Ge\n0.317220 0.682779 0.250000 Ge\n0.066888 0.933110 0.750000 O\n0.933111 0.066888 0.250000 O\n0.103937 0.694295 0.387890 O\n0.305704 0.896061 0.112111 O\n0.896062 0.305704 0.612111 O\n0.694295 0.103937 0.887890 O\n0.366146 0.243971 0.585500 O\n0.756028 0.633853 0.914501 O\n0.633853 0.756028 0.414501 O\n0.243971 0.366146 0.085500 O\n",
"nsites": 16,
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],
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"density_atomic": 0.07623409243394406,
"volume": 209.87985150953045,
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"formula_full": "Na2 Ta2 Ge2 O10",
"formula_reduced": "NaTaGeO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 15
}
]
}