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{
"id": "jvasp-112922",
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"structure_string": "Na12 Co4 O12\n1.0\n7.750498 -0.000000 -2.740215\n-3.875249 6.712128 -2.740215\n-0.000000 -0.000000 8.220644\nNa Co O\n12 4 12\ndirect\n0.508477 0.000000 0.273594 Na\n0.508477 0.273593 0.000001 Na\n0.765117 0.491523 0.491524 Na\n0.726407 0.234884 0.726407 Na\n0.273593 0.508477 0.000001 Na\n0.726407 0.726407 0.234884 Na\n0.273593 0.000000 0.508477 Na\n0.491523 0.491523 0.765117 Na\n0.491523 0.765117 0.491524 Na\n0.000000 0.273593 0.508477 Na\n0.000000 0.508477 0.273594 Na\n0.234884 0.726407 0.726407 Na\n0.000000 0.000000 0.633984 Co\n0.000000 0.633984 0.000000 Co\n0.366016 0.366016 0.366016 Co\n0.633984 0.000000 0.000000 Co\n0.749488 0.227391 0.227391 O\n0.772609 0.000000 0.522097 O\n0.772609 0.522096 0.000001 O\n0.477904 0.250513 0.477905 O\n0.477904 0.477904 0.250513 O\n0.522096 0.772609 0.000001 O\n0.522096 0.000000 0.772609 O\n0.250513 0.477904 0.477905 O\n0.227391 0.749488 0.227391 O\n0.227391 0.227391 0.749487 O\n0.000000 0.772609 0.522096 O\n0.000000 0.522096 0.772609 O\n",
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{
"id": "jvasp-111624",
"created_at": "2022-09-04T14:38:27.737757Z",
"updated_at": "2022-09-04T14:38:27.737784Z",
"structure_string": "Dy12 Pt4\n1.0\n6.451906 -0.000000 0.000000\n-0.000000 6.993821 0.000000\n0.000000 0.000000 9.479591\nDy Pt\n12 4\ndirect\n0.322161 0.682246 0.058697 Dy\n0.177839 0.182246 0.441303 Dy\n0.677840 0.317754 0.558697 Dy\n0.822161 0.817754 0.941303 Dy\n0.677840 0.317754 0.941303 Dy\n0.822161 0.817754 0.558697 Dy\n0.322161 0.682246 0.441303 Dy\n0.177839 0.182246 0.058697 Dy\n0.871299 0.522843 0.250000 Dy\n0.628701 0.022843 0.250000 Dy\n0.128701 0.477157 0.750000 Dy\n0.371299 0.977157 0.750000 Dy\n0.051678 0.888610 0.250000 Pt\n0.448322 0.388610 0.250000 Pt\n0.948322 0.111390 0.750000 Pt\n0.551679 0.611390 0.750000 Pt\n",
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{
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"updated_at": "2022-09-04T14:38:45.971187Z",
"structure_string": "H24 C16 O12\n1.0\n8.312042 0.000000 -3.327851\n0.000000 4.605828 0.000000\n-0.205945 0.000000 11.256383\nH C O\n24 16 12\ndirect\n0.854302 0.926442 0.488740 H\n0.908583 0.053838 0.902087 H\n0.091416 0.946162 0.097913 H\n0.091416 0.553838 0.597912 H\n0.908583 0.446162 0.402087 H\n0.690524 0.083876 0.799460 H\n0.309476 0.916125 0.200539 H\n0.309475 0.583876 0.700539 H\n0.690524 0.416125 0.299461 H\n0.390724 0.647197 0.493429 H\n0.390723 0.852804 0.993429 H\n0.609276 0.147197 0.006571 H\n0.609276 0.352804 0.506571 H\n0.984642 0.277471 0.226691 H\n0.145697 0.073559 0.511260 H\n0.015357 0.722529 0.773309 H\n0.854302 0.573559 -0.011260 H\n0.636614 0.891132 0.384839 H\n0.363385 0.108868 0.615160 H\n0.145698 0.426442 0.011260 H\n0.636614 0.608868 0.884839 H\n0.015357 0.777472 0.273309 H\n0.984642 0.222529 0.726690 H\n0.363385 0.391132 0.115160 H\n0.206347 0.445068 0.649686 C\n0.761488 0.663400 0.901838 C\n0.238511 0.336601 0.098162 C\n0.238511 0.163399 0.598162 C\n0.761489 0.836601 0.401838 C\n0.793652 0.945068 0.850313 C\n0.206347 0.054932 0.149686 C\n0.793652 0.554933 0.350313 C\n0.328180 0.094073 0.841124 C\n0.194552 0.334345 0.216562 C\n0.194551 0.165655 0.716562 C\n0.805448 0.834345 0.283438 C\n0.671818 0.594073 0.658875 C\n0.328181 0.405928 0.341125 C\n0.671819 0.905928 0.158875 C\n0.805448 0.665656 0.783437 C\n0.039132 0.062415 0.699498 O\n0.960868 0.937586 0.300502 O\n0.536405 0.713620 0.624589 O\n0.463595 0.286380 0.375411 O\n0.463594 0.213620 0.875411 O\n0.292775 0.609769 0.408841 O\n0.707224 0.390231 0.591158 O\n0.292775 0.890231 0.908841 O\n0.707224 0.109769 0.091158 O\n0.039132 0.437586 0.199498 O\n0.536405 0.786381 0.124589 O\n0.960867 0.562415 0.800501 O\n",
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{
"id": "jvasp-10882",
"created_at": "2022-09-04T14:37:10.192349Z",
"updated_at": "2022-09-04T14:37:10.192366Z",
"structure_string": "Rb2 Ta2 Cu4 Se8\n1.0\n5.492417 0.000000 -1.632860\n-0.000000 7.752893 0.000000\n-0.001897 -0.000000 10.047416\nRb Ta Cu Se\n2 2 4 8\ndirect\n0.481915 0.250000 0.365657 Rb\n0.116258 0.750000 0.634343 Rb\n0.435987 0.250000 0.782833 Ta\n0.653154 0.750000 0.217168 Ta\n0.562491 0.500000 0.000000 Cu\n0.562491 0.000000 0.000000 Cu\n0.151244 0.750000 0.214111 Cu\n0.937134 0.250000 0.785889 Cu\n0.087129 0.250000 0.579315 Se\n0.299874 0.750000 0.006795 Se\n0.899114 0.006816 0.215753 Se\n0.683361 0.993184 0.784247 Se\n0.899114 0.493184 0.215753 Se\n0.683361 0.506816 0.784247 Se\n0.293079 0.250000 0.993205 Se\n0.507815 0.750000 0.420686 Se\n",
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"created_at": "2022-09-04T14:37:46.046948Z",
"updated_at": "2022-09-04T14:37:46.046977Z",
"structure_string": "Na4 U4 B4 O20\n1.0\n5.845986 0.000000 0.000000\n0.000000 6.861639 0.000000\n0.000000 0.000000 10.666401\nNa U B O\n4 4 4 20\ndirect\n0.610522 0.000000 0.250000 Na\n0.389478 0.500000 0.750000 Na\n0.610522 0.500000 0.250000 Na\n0.389478 0.000000 0.750000 Na\n0.897121 0.750000 0.564949 U\n0.102879 0.250000 0.435051 U\n0.897121 0.250000 0.935051 U\n0.102879 0.750000 0.064949 U\n0.205356 0.250000 0.149147 B\n0.794644 0.750000 0.850853 B\n0.205356 0.750000 0.350853 B\n0.794644 0.250000 0.649147 B\n0.345342 0.250000 0.547070 O\n0.345342 0.750000 0.952930 O\n0.134481 0.418145 0.088631 O\n0.677967 0.250000 0.760668 O\n0.148363 0.250000 0.827112 O\n0.865520 0.418145 0.588631 O\n0.322033 0.750000 0.239332 O\n0.134481 0.581855 0.411369 O\n0.851638 0.750000 0.172888 O\n0.654659 0.250000 0.047070 O\n0.322033 0.250000 0.260668 O\n0.134481 0.918145 0.411369 O\n0.677967 0.750000 0.739332 O\n0.134481 0.081855 0.088631 O\n0.865520 0.918145 0.911369 O\n0.148363 0.750000 0.672888 O\n0.865520 0.581855 0.911369 O\n0.865520 0.081855 0.588631 O\n0.654659 0.750000 0.452930 O\n0.851638 0.250000 0.327112 O\n",
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"created_at": "2022-09-04T14:38:35.096536Z",
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"structure_string": "Te8 Mo6 S4\n1.0\n-0.352536 -5.934318 -0.024114\n0.165872 0.056778 13.981298\n-4.963823 3.265983 -0.049983\nTe Mo S\n8 6 4\ndirect\n0.690928 0.882733 0.031770 Te\n0.674848 0.625809 0.015130 Te\n-0.007210 0.377537 0.317523 Te\n0.009827 0.614812 0.682406 Te\n0.356289 0.894127 0.367285 Te\n0.324496 0.365500 0.985979 Te\n0.307818 0.108996 0.964615 Te\n0.655078 0.377531 0.650290 Te\n0.317216 0.238013 0.327286 Mo\n0.681755 0.753696 0.672682 Mo\n0.668291 0.238995 0.976432 Mo\n0.033255 0.753630 0.373389 Mo\n0.965915 0.239867 0.624877 Mo\n0.332631 0.754603 0.024125 Mo\n0.646654 0.133500 0.637200 S\n0.343828 0.649645 0.349476 S\n0.977760 0.133338 0.303436 S\n0.020629 0.857673 0.696103 S\n",
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"updated_at": "2022-09-04T14:36:18.190277Z",
"structure_string": "Ba2 Pr4 Ti6 O20\n1.0\n3.891955 0.000000 -0.531972\n0.000000 7.693880 0.000000\n-0.028034 0.000000 14.297834\nBa Pr Ti O\n2 4 6 20\ndirect\n0.261299 0.750000 0.514330 Ba\n0.746969 0.250000 0.485670 Ba\n0.576917 0.250000 0.145590 Pr\n0.431328 0.750000 0.854410 Pr\n0.424147 0.250000 0.840053 Pr\n0.584093 0.750000 0.159947 Pr\n0.004117 0.500000 0.000000 Ti\n0.004117 0.000000 0.000000 Ti\n0.857513 0.505327 0.706791 Ti\n0.857513 0.994673 0.706791 Ti\n0.150723 0.005327 0.293209 Ti\n0.150723 0.494673 0.293209 Ti\n0.635892 0.007327 0.263540 O\n0.127532 0.250000 0.246808 O\n0.150935 0.750000 0.293612 O\n0.937162 0.049290 0.866076 O\n0.796189 0.547320 0.584107 O\n0.071087 0.549290 0.133924 O\n0.372352 0.992673 0.736460 O\n0.937162 0.450710 0.866076 O\n0.504117 0.000000 0.000000 O\n0.988510 0.750000 0.968758 O\n0.880723 0.750000 0.753192 O\n0.019752 0.250000 0.031242 O\n0.635892 0.492673 0.263540 O\n0.071087 0.950710 0.133924 O\n0.504117 0.500000 0.000000 O\n0.372352 0.507327 0.736460 O\n0.212082 0.047320 0.415892 O\n0.796189 0.952680 0.584107 O\n0.212082 0.452680 0.415892 O\n0.857322 0.250000 0.706387 O\n",
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"structure_string": "Rb2 In1 Ga1 I6\n1.0\n7.326347 -0.000000 4.229869\n2.442116 6.907347 4.229869\n-0.000000 -0.000000 8.459737\nRb In Ga I\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n0.747406 0.252594 0.252594 I\n0.252594 0.252594 0.747406 I\n0.252595 0.747406 0.747406 I\n0.252595 0.747406 0.252594 I\n0.747406 0.252594 0.747406 I\n0.747406 0.747406 0.252594 I\n",
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"Rb",
"In",
"Ga",
"I"
],
"chemical_system": "Ga-I-In-Rb",
"density": 4.332205986464284,
"density_atomic": 0.02335846931225121,
"volume": 428.11024413980465,
"volume_molar": 25.781401510078688,
"formula_full": "Rb2 In1 Ga1 I6",
"formula_reduced": "Rb2InGaI6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-112423",
"created_at": "2022-09-04T14:38:40.333021Z",
"updated_at": "2022-09-04T14:38:40.333035Z",
"structure_string": "Rb2 Mo1 I6 O18\n1.0\n7.550454 -0.049572 -0.988798\n-1.120341 7.467037 -0.988798\n-0.042973 -0.049572 7.614803\nRb Mo I O\n2 1 6 18\ndirect\n0.166762 0.166762 0.166762 Rb\n0.833238 0.833239 0.833238 Rb\n0.500000 0.500000 0.500000 Mo\n0.706496 0.123073 0.340730 I\n0.659270 0.293504 0.876927 I\n0.293504 0.876928 0.659269 I\n0.123073 0.340731 0.706496 I\n0.340731 0.706497 0.123073 I\n0.876927 0.659270 0.293503 I\n0.072741 0.096567 0.687849 O\n0.304696 0.321037 0.553737 O\n0.927259 0.903434 0.312150 O\n0.695304 0.678964 0.446262 O\n0.687849 0.072741 0.096567 O\n0.606464 0.088775 0.706475 O\n0.393536 0.911225 0.293524 O\n0.706475 0.606465 0.088775 O\n0.553737 0.304696 0.321036 O\n0.293525 0.393536 0.911224 O\n0.321037 0.553738 0.304696 O\n0.903433 0.312151 0.927259 O\n0.446264 0.695305 0.678963 O\n0.088775 0.706476 0.606464 O\n0.096567 0.687850 0.072740 O\n0.911225 0.293525 0.393535 O\n0.678964 0.446263 0.695304 O\n0.312151 0.927260 0.903433 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Rb",
"Mo",
"I",
"O"
],
"chemical_system": "I-Mo-O-Rb",
"density": 5.105092587376013,
"density_atomic": 0.06306177246992976,
"volume": 428.15161931698987,
"volume_molar": 9.549590067217956,
"formula_full": "Rb2 Mo1 I6 O18",
"formula_reduced": "Rb2Mo(IO3)6",
"formula_anonymous": "AB2C6D18",
"energy_above_hull": 2.133009872222223,
"spacegroup": 148
}
]
}