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{
"id": "jvasp-37735",
"created_at": "2022-09-04T14:38:35.998198Z",
"updated_at": "2022-09-04T14:38:35.998217Z",
"structure_string": "K3 Ho1\n1.0\n0.000000 4.781627 4.781627\n4.781627 0.000000 4.781627\n4.781627 4.781627 0.000000\nK Ho\n3 1\ndirect\n0.000000 0.000000 0.000000 K\n0.499999 0.499999 0.499999 K\n0.250000 0.250000 0.250000 K\n0.750002 0.750002 0.750002 Ho\n",
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{
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"structure_string": "Ni9 O13\n1.0\n2.868826 -0.000839 -0.000579\n-1.433768 4.764483 -0.053941\n-1.430805 -2.336225 16.025572\nNi O\n9 13\ndirect\n0.000001 0.500000 0.500000 Ni\n0.397149 0.751371 0.042823 Ni\n0.602854 0.248629 0.957177 Ni\n0.667914 0.919599 0.415977 Ni\n0.332088 0.080401 0.584023 Ni\n0.186736 0.247090 0.125908 Ni\n0.813267 0.752910 0.874092 Ni\n0.329050 0.334720 0.322589 Ni\n0.670952 0.665280 0.677411 Ni\n0.996761 0.384170 0.609574 O\n0.003241 0.615830 0.390426 O\n0.300897 0.922182 0.680239 O\n0.699106 0.077818 0.319761 O\n0.428012 -0.003353 0.859698 O\n0.344803 0.463755 0.225391 O\n0.228286 0.524849 0.931896 O\n0.771716 0.475151 0.068104 O\n0.655200 0.536246 0.774609 O\n0.336936 0.202503 0.471408 O\n0.000000 0.000000 0.000000 O\n0.571992 0.003354 0.140302 O\n0.663066 0.797497 0.528592 O\n",
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{
"id": "jvasp-101962",
"created_at": "2022-09-04T14:36:56.198411Z",
"updated_at": "2022-09-04T14:36:56.198433Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.065714 0.112645 0.006373\n1.661212 4.600241 0.421554\n-0.196405 -0.084424 11.801700\nCd H C O\n1 14 9 4\ndirect\n0.081011 0.991636 0.166704 Cd\n0.152708 0.674753 0.628172 H\n0.584718 0.420846 0.754432 H\n0.899389 0.555706 0.802519 H\n0.625172 0.004419 0.660717 H\n0.181719 0.230868 0.672875 H\n0.014757 -0.002148 0.535911 H\n0.763248 0.533944 0.547470 H\n0.885331 0.171147 0.940510 H\n0.913491 0.594420 0.019503 H\n0.099707 0.871349 0.818425 H\n0.426147 0.005107 0.861060 H\n0.354953 0.336684 0.458788 H\n0.122187 0.682690 0.382386 H\n0.601651 0.859820 0.454870 H\n0.431675 0.398952 0.017416 C\n0.662108 0.381327 0.933594 C\n0.634358 0.553095 0.820175 C\n0.366304 0.866714 0.800479 C\n0.522993 0.692594 0.502020 C\n0.244636 0.840608 0.586259 C\n0.383823 0.533352 0.416423 C\n0.626080 0.445962 0.318484 C\n0.362233 -0.000626 0.678208 C\n0.127230 0.651850 0.023320 O\n0.598362 0.633332 0.234091 O\n0.860035 0.187132 0.326032 O\n0.480486 0.189615 0.100409 O\n",
"nsites": 28,
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"density_atomic": 0.12805143846224118,
"volume": 218.66212778434678,
"volume_molar": 4.702907544280155,
"formula_full": "Cd1 H14 C9 O4",
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{
"id": "jvasp-22638",
"created_at": "2022-09-04T14:36:45.029101Z",
"updated_at": "2022-09-04T14:36:45.029135Z",
"structure_string": "Cd2 I4\n1.0\n4.224883 -0.006053 13.315251\n2.056755 3.690451 13.315251\n-0.010319 -0.006053 13.969447\nCd I\n2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500001 0.500000 Cd\n0.208711 0.208711 0.208711 I\n0.624630 0.624631 0.624629 I\n0.791289 0.791290 0.791288 I\n0.375370 0.375371 0.375370 I\n",
"nsites": 6,
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{
"id": "jvasp-5485",
"created_at": "2022-09-04T14:35:49.231542Z",
"updated_at": "2022-09-04T14:35:49.231570Z",
"structure_string": "Cd2 I4\n1.0\n2.142630 -3.711143 0.000000\n2.142630 3.711143 0.000000\n0.000000 0.000000 13.750837\nCd I\n2 4\ndirect\n0.666667 0.333333 0.500062 Cd\n0.333333 0.666667 0.000062 Cd\n0.000000 0.000000 0.373856 I\n0.000000 0.000000 0.873857 I\n0.333333 0.666667 0.626082 I\n0.666667 0.333333 0.126081 I\n",
"nsites": 6,
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"elements": [
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"density": 5.56169386367612,
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"formula_full": "Cd2 I4",
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{
"id": "jvasp-56569",
"created_at": "2022-09-04T14:38:35.654460Z",
"updated_at": "2022-09-04T14:38:35.654489Z",
"structure_string": "Y4 Os8\n1.0\n2.661936 -4.610610 -0.000000\n2.661936 4.610610 -0.000000\n-0.000000 0.000000 8.909007\nY Os\n4 8\ndirect\n0.333334 0.666668 0.434218 Y\n0.666668 0.333334 0.565783 Y\n0.666668 0.333334 0.934218 Y\n0.333334 0.666668 0.065783 Y\n0.171452 0.342903 0.750000 Os\n0.171452 0.828549 0.750000 Os\n0.342903 0.171452 0.250000 Os\n0.828550 0.657098 0.250000 Os\n0.657098 0.828550 0.750000 Os\n0.000000 0.000000 0.000000 Os\n0.828549 0.171452 0.250000 Os\n0.000000 0.000000 0.500000 Os\n",
"nsites": 12,
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"elements": [
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"density": 14.256249373163197,
"density_atomic": 0.0548739158150425,
"volume": 218.68313609050767,
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"formula_full": "Y4 Os8",
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"spacegroup": 194
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{
"id": "jvasp-48249",
"created_at": "2022-09-04T14:35:57.704881Z",
"updated_at": "2022-09-04T14:35:57.704897Z",
"structure_string": "Li2 Ti3 V3 O12\n1.0\n5.106353 0.018203 -0.019972\n1.724757 5.724442 -0.076109\n1.784504 1.178871 7.468301\nLi Ti V O\n2 3 3 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.508782 0.667177 0.835224 Ti\n0.491218 0.332822 0.164776 Ti\n0.499999 -0.000000 0.500000 Ti\n0.997376 0.839072 0.661602 V\n0.000000 0.500000 -0.000000 V\n0.002624 0.160928 0.338398 V\n0.271455 0.306470 0.406586 O\n0.260911 0.643772 0.068590 O\n0.754141 0.146658 0.569862 O\n0.761129 0.464606 0.240619 O\n0.238871 0.535393 0.759381 O\n0.259835 0.970292 0.742397 O\n0.739088 0.356228 0.931410 O\n0.728544 0.693530 0.593414 O\n0.740164 0.029707 0.257603 O\n0.769351 0.806775 0.904443 O\n0.245858 0.853341 0.430138 O\n0.230649 0.193224 0.095557 O\n",
"nsites": 20,
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"elements": [
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"V",
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"density_atomic": 0.09145336747028159,
"volume": 218.69068961839093,
"volume_molar": 6.584930578917104,
"formula_full": "Li2 Ti3 V3 O12",
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{
"id": "jvasp-113768",
"created_at": "2022-09-04T14:38:46.760631Z",
"updated_at": "2022-09-04T14:38:46.760665Z",
"structure_string": "Tc2 Br6\n1.0\n6.482972 0.000000 -0.000000\n-3.241486 5.614419 0.000000\n-0.000000 -0.000000 6.008311\nTc Br\n2 6\ndirect\n0.000000 0.000000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n-0.000000 0.315971 0.750000 Br\n-0.000000 0.684030 0.250000 Br\n0.684029 0.684030 0.750000 Br\n0.315970 0.000000 0.750000 Br\n0.315970 0.315971 0.250000 Br\n0.684029 0.000000 0.250000 Br\n",
"nsites": 8,
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"elements": [
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{
"id": "jvasp-54740",
"created_at": "2022-09-04T14:38:14.406438Z",
"updated_at": "2022-09-04T14:38:14.406470Z",
"structure_string": "Ba2 H8 O12\n1.0\n4.216038 3.183288 -0.497185\n-4.216038 3.183288 0.497185\n-0.006311 0.000000 8.148261\nBa H O\n2 8 12\ndirect\n0.787963 0.792104 0.768217 Ba\n0.207897 0.212038 0.268217 Ba\n0.269213 0.677866 0.562182 H\n0.673949 0.273463 0.974253 H\n0.726538 0.326052 0.474254 H\n0.322135 0.730787 0.062182 H\n0.363493 0.184161 0.653371 H\n0.815839 0.636508 0.153371 H\n0.180226 0.367719 0.883054 H\n0.632282 0.819774 0.383054 H\n0.453116 0.385805 0.966343 O\n0.381610 0.457036 0.570160 O\n0.011847 0.666460 0.202480 O\n0.662234 0.015764 0.333934 O\n-0.015764 0.337767 0.833933 O\n0.192879 0.845070 0.557054 O\n0.154930 0.807122 0.057054 O\n0.802906 0.158864 0.479352 O\n0.841136 0.197094 0.979352 O\n0.614196 0.546885 0.466343 O\n0.333541 0.988154 0.702480 O\n0.542964 0.618391 0.070160 O\n",
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{
"id": "jvasp-46773",
"created_at": "2022-09-04T14:38:08.436064Z",
"updated_at": "2022-09-04T14:38:08.436092Z",
"structure_string": "Li4 Ni2 C4 O12\n1.0\n5.099380 -0.001468 0.001677\n-2.507786 5.464775 0.012254\n-0.002523 -0.018636 7.848949\nLi Ni C O\n4 2 4 12\ndirect\n0.691409 0.315479 0.057543 Li\n0.815031 0.193154 0.557555 Li\n0.191361 0.815458 0.442203 Li\n0.315004 0.693096 0.942235 Li\n0.503207 0.504317 0.499884 Ni\n0.003208 0.004306 -0.000116 Ni\n0.277568 0.126737 0.735135 C\n0.228857 0.381869 0.235133 C\n0.777561 0.626731 0.764625 C\n0.728824 0.881865 0.264621 C\n0.907641 0.655105 0.910132 O\n0.598733 0.853477 0.410128 O\n0.896149 0.598283 0.624518 O\n0.519628 0.615909 0.753311 O\n0.486796 0.392706 0.246448 O\n0.019629 0.115907 0.746455 O\n0.098785 0.353506 0.089622 O\n0.407656 0.155119 0.589626 O\n0.396154 0.098290 0.875243 O\n0.610241 0.910312 0.124513 O\n0.110249 0.410296 0.375238 O\n0.986772 0.892710 0.253303 O\n",
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{
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"created_at": "2022-09-04T14:35:42.212379Z",
"updated_at": "2022-09-04T14:35:42.212407Z",
"structure_string": "Ba4 Te1 Os1\n1.0\n-0.000000 4.782048 4.782048\n4.782048 -0.000000 4.782048\n4.782048 4.782048 -0.000000\nBa Te Os\n4 1 1\ndirect\n0.126845 0.624386 0.624386 Ba\n0.624386 0.624386 0.624386 Ba\n0.624386 0.126845 0.624386 Ba\n0.624386 0.624386 0.126845 Ba\n0.000000 0.000000 0.000000 Te\n0.250000 0.250000 0.250000 Os\n",
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{
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"created_at": "2022-09-04T14:37:33.066514Z",
"updated_at": "2022-09-04T14:37:33.066526Z",
"structure_string": "Si6 Rh10\n1.0\n3.890519 0.000000 0.000000\n0.000000 5.409432 -0.000000\n0.000000 -0.000000 10.392398\nSi Rh\n6 10\ndirect\n0.500000 0.089716 0.656299 Si\n0.500000 0.910283 0.343701 Si\n0.500000 0.589716 0.843702 Si\n0.500000 0.410284 0.156299 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.335784 0.391743 Rh\n0.500000 0.664216 0.608257 Rh\n0.500000 0.835784 0.108257 Rh\n0.500000 0.164216 0.891744 Rh\n0.000000 0.336615 0.711701 Rh\n0.000000 0.663385 0.288299 Rh\n0.000000 0.836615 0.788300 Rh\n0.000000 0.163385 0.211701 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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}
]
}