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{
"id": "jvasp-86614",
"created_at": "2022-09-04T14:35:52.771932Z",
"updated_at": "2022-09-04T14:35:52.771958Z",
"structure_string": "Fe2 W2 Cl2 O8\n1.0\n5.349507 -0.000000 0.000000\n-0.000000 6.730412 -0.000000\n-0.000000 0.000000 6.730412\nFe W Cl O\n2 2 2 8\ndirect\n0.281971 0.250000 0.250000 Fe\n0.718030 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 W\n0.000000 0.750000 0.250000 W\n0.305078 0.750000 0.750000 Cl\n0.694922 0.250000 0.250000 Cl\n0.198506 0.250000 0.534618 O\n0.198506 0.965381 0.250000 O\n0.801494 0.034618 0.750000 O\n0.801494 0.465381 0.750000 O\n0.801494 0.750000 0.465381 O\n0.198506 0.534618 0.250000 O\n0.198506 0.250000 0.965381 O\n0.801494 0.750000 0.034618 O\n",
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{
"id": "jvasp-48276",
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"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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"density_atomic": 0.06621212452093019,
"volume": 211.44163703091098,
"volume_molar": 9.095223576606962,
"formula_full": "Li1 Mn1 P3 O9",
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"formula_anonymous": "ABC3D9",
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{
"id": "jvasp-50937",
"created_at": "2022-09-04T14:35:52.860035Z",
"updated_at": "2022-09-04T14:35:52.860063Z",
"structure_string": "Rb6 Ho2 O6\n1.0\n3.852630 6.081893 0.136631\n-3.852630 6.081893 -0.136631\n-1.413868 0.000000 7.019312\nRb Ho O\n6 2 6\ndirect\n0.360934 0.639065 0.638951 Rb\n0.799384 0.799385 0.500000 Rb\n0.200615 0.200615 0.500000 Rb\n0.259000 0.259000 -0.000000 Rb\n0.741000 0.741000 0.000000 Rb\n0.639065 0.360935 0.361048 Rb\n0.180510 0.819489 0.146340 Ho\n0.819489 0.180511 0.853660 Ho\n0.097841 0.902159 0.837491 O\n0.169111 0.548601 0.268002 O\n0.451399 0.830889 0.268002 O\n0.548601 0.169111 0.731997 O\n0.830889 0.451399 0.731997 O\n0.902158 0.097841 0.162509 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Ho-O-Rb",
"density": 4.704865855775973,
"density_atomic": 0.04225869639366213,
"volume": 331.29275616035545,
"volume_molar": 14.25065435975727,
"formula_full": "Rb6 Ho2 O6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 12
},
{
"id": "jvasp-43813",
"created_at": "2022-09-04T14:36:06.101019Z",
"updated_at": "2022-09-04T14:36:06.101037Z",
"structure_string": "Li2 Mn1 Co3 O8\n1.0\n5.701830 -0.000000 -0.031040\n-0.000000 5.676938 0.000000\n2.678009 2.838469 4.057675\nLi Mn Co O\n2 1 3 8\ndirect\n0.500000 0.500000 0.500001 Li\n0.500000 -0.000000 0.500001 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 -0.000000 Co\n-0.000000 0.500000 0.500001 Co\n-0.000000 -0.000000 0.500001 Co\n0.206016 0.733582 0.030609 O\n0.206016 0.235810 0.030609 O\n0.206911 0.732021 0.535959 O\n0.213154 0.234117 0.531767 O\n0.786846 0.765883 0.468234 O\n0.793089 0.267979 0.464043 O\n0.793984 0.764190 0.969392 O\n0.793984 0.266418 0.969392 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.706628920894804,
"density_atomic": 0.10620984886256975,
"volume": 131.8145176735474,
"volume_molar": 5.670039854582931,
"formula_full": "Li2 Mn1 Co3 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 12
},
{
"id": "jvasp-53967",
"created_at": "2022-09-04T14:35:56.497299Z",
"updated_at": "2022-09-04T14:35:56.497329Z",
"structure_string": "Rb4 H8 Pd2\n1.0\n5.844560 -0.000000 0.000000\n-0.000000 5.844560 0.000000\n0.000000 0.000000 8.491059\nRb H Pd\n4 8 2\ndirect\n0.000000 0.500000 0.250000 Rb\n0.500000 0.000000 0.750000 Rb\n0.000000 0.500000 0.750000 Rb\n0.500000 0.000000 0.250000 Rb\n0.500000 0.500000 0.303661 H\n0.000000 0.000000 0.803661 H\n0.500000 0.500000 0.696339 H\n0.000000 0.000000 0.196339 H\n0.298079 0.701921 0.500000 H\n0.701921 0.298079 0.500000 H\n0.201921 0.201921 0.000000 H\n0.798080 0.798080 0.000000 H\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.2219454007779595,
"density_atomic": 0.048268359004673585,
"volume": 290.0450789852717,
"volume_molar": 12.476373517104458,
"formula_full": "Rb4 H8 Pd2",
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"formula_anonymous": "AB2C4",
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"spacegroup": 136
},
{
"id": "jvasp-44085",
"created_at": "2022-09-04T14:36:04.341382Z",
"updated_at": "2022-09-04T14:36:04.341413Z",
"structure_string": "In6 N2 O6\n1.0\n-4.596183 4.596183 -0.000000\n4.649426 0.053244 4.649426\n4.649426 4.649426 0.053244\nIn N O\n6 2 6\ndirect\n0.624999 0.250000 0.125000 In\n0.988694 0.977393 0.988697 In\n0.624999 0.250000 0.625001 In\n0.261304 0.522607 0.261304 In\n0.624999 0.750000 0.625001 In\n0.124999 0.750000 0.625001 In\n0.857688 0.715380 0.857690 N\n0.392310 0.784620 0.392311 N\n0.859714 0.245353 0.385639 O\n0.385638 0.245353 0.385639 O\n0.864361 0.728725 0.390285 O\n0.864361 0.254646 0.864363 O\n0.390284 0.254646 0.864363 O\n0.385637 0.771275 0.859716 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.832698299732681,
"density_atomic": 0.07086381836410961,
"volume": 197.56203268734075,
"volume_molar": 8.498188354820623,
"formula_full": "In6 N2 O6",
"formula_reduced": "In3NO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.6080805228571426,
"spacegroup": 166
},
{
"id": "jvasp-5536",
"created_at": "2022-09-04T14:35:58.730500Z",
"updated_at": "2022-09-04T14:35:58.730517Z",
"structure_string": "Cu4 S2 O8\n1.0\n4.215285 -0.000000 1.433680\n2.107642 5.482424 0.716840\n-0.261601 0.000000 7.682853\nCu S O\n4 2 8\ndirect\n0.180163 0.250000 0.639675 Cu\n0.569838 0.250000 0.860324 Cu\n0.819838 0.749999 0.360325 Cu\n0.430163 0.749999 0.139675 Cu\n0.875001 0.250000 0.250000 S\n0.125000 0.749999 0.750000 S\n0.927503 0.405445 0.369484 O\n0.202432 0.094555 0.130516 O\n0.667053 0.405445 0.130515 O\n0.703014 0.094555 0.369484 O\n0.072498 0.594554 0.630515 O\n0.797569 0.905445 0.869484 O\n0.296987 0.905445 0.630515 O\n0.332948 0.594554 0.869484 O\n",
"nsites": 14,
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],
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"density": 4.126313597487102,
"density_atomic": 0.07794806344475837,
"volume": 179.6067712435444,
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"formula_full": "Cu4 S2 O8",
"formula_reduced": "Cu2SO4",
"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-48433",
"created_at": "2022-09-04T14:35:55.967068Z",
"updated_at": "2022-09-04T14:35:55.967090Z",
"structure_string": "Li6 Co2 O4 F2\n1.0\n5.428876 0.223794 -0.041682\n0.581716 5.137766 -0.003396\n0.273759 2.566987 5.060333\nLi Co O F\n6 2 4 2\ndirect\n0.883703 0.243630 0.368483 Li\n0.841010 0.837133 0.974799 Li\n0.579647 0.001388 0.287287 Li\n0.420354 -0.001389 0.712713 Li\n0.158991 0.162868 0.025200 Li\n0.116298 0.756370 0.631516 Li\n0.642128 0.524566 0.658288 Co\n0.357873 0.475435 0.341711 Co\n0.757380 0.866153 0.639424 O\n0.668958 0.619386 0.282542 O\n0.331044 0.380615 0.717457 O\n0.242621 0.133848 0.360575 O\n0.810782 0.201391 0.037144 F\n0.189220 0.798609 -0.037144 F\n",
"nsites": 14,
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],
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"density": 3.090053859188648,
"density_atomic": 0.09962354853514031,
"volume": 140.5290235677739,
"volume_molar": 6.044896862789227,
"formula_full": "Li6 Co2 O4 F2",
"formula_reduced": "Li3CoO2F",
"formula_anonymous": "ABC2D3",
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},
{
"id": "jvasp-44314",
"created_at": "2022-09-04T14:35:49.433334Z",
"updated_at": "2022-09-04T14:35:49.433365Z",
"structure_string": "Li2 Co2 Sn2 O8\n1.0\n2.980259 -2.825229 4.331894\n-2.738746 3.059924 4.331894\n-2.987367 -2.903028 4.219006\nLi Co Sn O\n2 2 2 8\ndirect\n-0.000001 0.499999 0.000001 Li\n0.500000 -0.000000 0.500000 Li\n-0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n-0.000001 0.499999 0.500001 Sn\n0.500000 -0.000000 -0.000000 Sn\n0.801432 0.801290 0.948632 O\n0.235869 0.764145 0.491407 O\n0.198708 0.198566 0.551371 O\n0.764146 0.235869 0.991407 O\n0.235853 0.764129 0.008596 O\n0.801290 0.801432 0.448632 O\n0.764130 0.235853 0.508595 O\n0.198566 0.198708 0.051370 O\n",
"nsites": 14,
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"formula_full": "Li2 Co2 Sn2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-97375",
"created_at": "2022-09-04T14:36:06.519849Z",
"updated_at": "2022-09-04T14:36:06.519871Z",
"structure_string": "Pr6 Ru2 I6\n1.0\n4.287496 0.000000 0.000000\n0.000000 9.265606 -0.546535\n0.000000 0.025352 12.518608\nPr Ru I\n6 2 6\ndirect\n0.750001 0.311568 0.119560 Pr\n0.250000 0.688432 0.880440 Pr\n0.250000 0.116532 0.336061 Pr\n0.750001 0.883468 0.663939 Pr\n0.250000 0.099055 0.889044 Pr\n0.750001 0.900946 0.110956 Pr\n0.250000 0.109882 0.120788 Ru\n0.750001 0.890118 0.879213 Ru\n0.250000 0.142437 0.616830 I\n0.750001 0.857563 0.383170 I\n0.750001 0.375821 0.379817 I\n0.250000 0.624179 0.620183 I\n0.250000 0.605487 0.137227 I\n0.750001 0.394513 0.862773 I\n",
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"volume": 497.3767408128247,
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"spacegroup": 11
},
{
"id": "jvasp-48338",
"created_at": "2022-09-04T14:35:56.026218Z",
"updated_at": "2022-09-04T14:35:56.026251Z",
"structure_string": "Li2 Mn4 O5 F3\n1.0\n-4.364848 4.149258 0.048443\n4.364848 0.048443 4.149258\n4.380386 4.162279 0.035423\nLi Mn O F\n2 4 5 3\ndirect\n0.617803 0.250242 0.620839 Li\n0.128917 0.761358 0.620838 Li\n0.609868 0.250941 0.139191 Mn\n0.018360 0.000196 0.981444 Mn\n0.241636 0.482222 0.276142 Mn\n0.625303 0.751955 0.622741 Mn\n0.836996 0.216505 0.381540 O\n0.400075 0.248670 0.351257 O\n0.847238 0.716407 0.866091 O\n0.417502 0.286671 0.866091 O\n0.401956 0.781465 0.381540 O\n0.880991 0.723206 0.395802 F\n0.855273 0.255811 0.888915 F\n0.368074 0.774346 0.857579 F\n",
"nsites": 14,
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],
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"volume": 151.01754804158264,
"volume_molar": 6.496063796689093,
"formula_full": "Li2 Mn4 O5 F3",
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},
{
"id": "jvasp-88739",
"created_at": "2022-09-04T14:35:59.559993Z",
"updated_at": "2022-09-04T14:35:59.560020Z",
"structure_string": "K2 La2 Si2 S8\n1.0\n6.297995 0.000000 -1.973285\n0.000000 6.583366 0.000000\n-0.026370 0.000000 8.620182\nK La Si S\n2 2 2 8\ndirect\n0.720928 0.250000 0.932350 K\n0.279073 0.750000 0.067651 K\n0.766869 0.250000 0.446376 La\n0.233132 0.750000 0.553624 La\n0.210397 0.250000 0.308830 Si\n0.789604 0.750000 0.691170 Si\n0.001035 0.496671 0.731465 S\n-0.001035 0.996671 0.268535 S\n-0.001035 0.503330 0.268535 S\n0.001035 0.003329 0.731465 S\n0.405810 0.250000 0.154819 S\n0.594191 0.750000 0.845181 S\n0.391481 0.250000 0.562687 S\n0.608519 0.750000 0.437314 S\n",
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],
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"density": 3.1097765607968237,
"density_atomic": 0.03920827621791219,
"volume": 357.06747019916526,
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"formula_full": "K2 La2 Si2 S8",
"formula_reduced": "KLaSiS4",
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}
]
}