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{
"id": "jvasp-98605",
"created_at": "2022-09-04T14:35:58.415464Z",
"updated_at": "2022-09-04T14:35:58.415491Z",
"structure_string": "Co5 Se4 Cl2 O12\n1.0\n6.255864 -0.067270 1.942198\n0.298821 6.925413 3.075672\n0.131072 -0.081947 7.763445\nCo Se Cl O\n5 4 2 12\ndirect\n0.117604 0.697251 0.429543 Co\n0.882395 0.302748 0.570457 Co\n0.000000 0.000000 0.000000 Co\n0.676405 0.123164 0.349579 Co\n0.323594 0.876835 0.650421 Co\n0.656264 0.684407 0.315959 Se\n0.343734 0.315591 0.684041 Se\n0.783988 0.830211 0.786282 Se\n0.216011 0.169788 0.213718 Se\n0.189127 0.671415 0.007233 Cl\n0.810872 0.328584 0.992767 Cl\n0.417156 0.693521 0.492849 O\n0.734836 0.923230 0.217271 O\n0.172757 0.950158 0.203221 O\n0.359203 0.106491 0.384259 O\n0.163783 0.413595 0.540194 O\n0.582843 0.306478 0.507151 O\n0.836216 0.586404 0.459806 O\n0.958630 0.196206 0.364077 O\n0.827242 0.049841 0.796779 O\n0.041369 0.803793 0.635923 O\n0.265163 0.076769 0.782729 O\n0.640796 0.893508 0.615741 O\n",
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{
"id": "jvasp-88049",
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"structure_string": "Rb10 Co4 O8\n1.0\n6.970522 0.012241 0.044657\n2.911784 7.566104 4.353746\n-0.040095 0.051503 9.568298\nRb Co O\n10 4 8\ndirect\n0.903529 0.829050 0.779845 Rb\n0.096472 0.170949 0.220157 Rb\n0.897277 0.437620 0.781367 Rb\n0.102723 0.562379 0.218634 Rb\n0.730483 0.050055 0.024409 Rb\n0.269518 0.949944 0.975593 Rb\n0.375536 0.363615 0.634526 Rb\n0.624464 0.636384 0.365476 Rb\n0.619308 0.172487 0.380359 Rb\n0.380693 0.827512 0.619642 Rb\n0.013850 0.209391 0.576445 Co\n0.986150 0.790608 0.423557 Co\n0.616401 0.575866 0.030969 Co\n0.383599 0.424133 0.969033 Co\n0.806012 0.206688 0.680473 O\n0.688792 0.737599 0.045032 O\n0.311208 0.262400 0.954969 O\n0.230793 0.205277 0.483230 O\n0.769207 0.794722 0.516771 O\n0.318691 0.644516 0.952046 O\n0.681309 0.355483 0.047955 O\n0.193989 0.793311 0.319528 O\n",
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{
"id": "jvasp-56655",
"created_at": "2022-09-04T14:38:33.350039Z",
"updated_at": "2022-09-04T14:38:33.350064Z",
"structure_string": "K8 Fe4 O10\n1.0\n0.000000 6.355796 0.066505\n5.978986 0.000000 0.000000\n0.000000 -2.438359 -9.759578\nK Fe O\n8 4 10\ndirect\n0.727273 0.877974 0.481701 K\n0.908637 0.092993 0.164262 K\n0.272727 0.122026 0.518299 K\n0.908637 0.407008 0.664262 K\n0.091363 0.907008 0.835738 K\n0.272728 0.377974 0.018299 K\n0.727273 0.622027 0.981701 K\n0.091363 0.592993 0.335738 K\n0.407956 0.883617 0.155798 Fe\n0.407956 0.616384 0.655798 Fe\n0.592045 0.116384 0.844202 Fe\n0.592045 0.383617 0.344202 Fe\n0.500000 0.000000 -0.000000 O\n0.386803 0.144850 0.269193 O\n0.613198 0.855151 0.730807 O\n0.863944 0.261139 0.403184 O\n0.386803 0.355150 0.769193 O\n0.136056 0.761139 0.096816 O\n0.500000 0.500000 0.500000 O\n0.136056 0.738862 0.596816 O\n0.613198 0.644850 0.230807 O\n0.863944 0.238862 0.903184 O\n",
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{
"id": "jvasp-112992",
"created_at": "2022-09-04T14:38:44.704981Z",
"updated_at": "2022-09-04T14:38:44.705010Z",
"structure_string": "La4 Co2 Sn5\n1.0\n6.077268 0.008228 4.411073\n4.318125 4.276336 4.411073\n0.020306 0.008369 11.075118\nLa Co Sn\n4 2 5\ndirect\n0.937795 0.937798 0.720670 La\n0.062204 0.062204 0.279329 La\n0.332691 0.332692 0.282504 La\n0.667308 0.667310 0.717495 La\n0.773420 0.773422 0.140219 Co\n0.226579 0.226579 0.859780 Co\n0.653779 0.653781 0.023463 Sn\n0.346220 0.346221 0.976536 Sn\n0.627275 0.627276 0.443251 Sn\n0.372725 0.372725 0.556749 Sn\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "H16 C20 O8\n1.0\n19.264262 0.000000 0.000000\n0.000000 3.682506 0.000000\n0.000000 0.000000 5.881799\nH C O\n16 20 8\ndirect\n0.490856 0.094358 0.115676 H\n0.255132 0.944112 0.539192 H\n0.744868 0.055889 0.039192 H\n0.755132 0.555889 0.539192 H\n0.171660 0.082977 0.214749 H\n0.828340 0.917024 0.714749 H\n0.671660 0.417023 0.214749 H\n0.328340 0.582978 0.714749 H\n0.244868 0.444112 0.039192 H\n0.952945 0.088047 0.765926 H\n0.547055 0.588048 0.265926 H\n0.452945 0.411953 0.765926 H\n0.009144 0.594359 0.615676 H\n0.990856 0.405642 0.115676 H\n0.509144 0.905643 0.615676 H\n0.047055 0.911954 0.265926 H\n0.344953 0.447231 0.869036 C\n0.655046 0.552770 0.369036 C\n0.844953 0.052769 0.869036 C\n0.155046 0.947232 0.369036 C\n0.799705 0.124982 0.039110 C\n0.700294 0.624983 0.539110 C\n0.200295 0.875019 0.539110 C\n0.084206 0.849071 0.399625 C\n0.299705 0.375018 0.039110 C\n0.915793 0.150930 0.899625 C\n0.562941 0.824114 0.592776 C\n0.415793 0.349070 0.899625 C\n0.584206 0.650931 0.399625 C\n0.611376 0.915265 0.768666 C\n0.888624 0.415264 0.268666 C\n0.111376 0.584737 0.768666 C\n0.388624 0.084736 0.268666 C\n0.937059 0.324114 0.092776 C\n0.062941 0.675887 0.592776 C\n0.437059 0.175887 0.092776 C\n0.819544 0.294437 0.234116 O\n0.399074 0.911316 0.444028 O\n0.600926 0.088685 0.944028 O\n0.899074 0.588685 0.444028 O\n0.100926 0.411316 0.944028 O\n0.319544 0.205564 0.234116 O\n0.680456 0.794437 0.734116 O\n0.180456 0.705564 0.734116 O\n",
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{
"id": "jvasp-51619",
"created_at": "2022-09-04T14:38:35.321475Z",
"updated_at": "2022-09-04T14:38:35.321502Z",
"structure_string": "Rb8 Fe4 O10\n1.0\n6.592969 -0.044699 2.680249\n1.667029 7.037441 0.677699\n-0.010382 -0.022350 9.474471\nRb Fe O\n8 4 10\ndirect\n0.460391 0.250000 0.079218 Rb\n0.539610 0.750000 0.920782 Rb\n0.022087 0.250000 0.955826 Rb\n0.977913 0.750000 0.044174 Rb\n0.467103 0.885510 0.361284 Rb\n0.171614 0.614490 0.361284 Rb\n0.828387 0.385510 0.638716 Rb\n0.532898 0.114490 0.638716 Rb\n0.001493 0.906349 0.693949 Fe\n0.695443 0.406349 0.306051 Fe\n0.304558 0.593651 0.693949 Fe\n0.998507 0.093651 0.306051 Fe\n0.790500 0.046217 0.847251 O\n0.209501 0.953783 0.152749 O\n0.273493 0.867365 0.711779 O\n0.362250 0.453783 0.847251 O\n0.726508 0.132635 0.288221 O\n0.985270 0.367365 0.288221 O\n0.000000 -0.000000 0.500000 O\n0.637751 0.546217 0.152749 O\n0.014730 0.632635 0.711779 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "jvasp-119466",
"created_at": "2022-09-04T14:38:33.724031Z",
"updated_at": "2022-09-04T14:38:33.724056Z",
"structure_string": "Hf4 Cr8 Si10\n1.0\n6.894786 -0.006384 -6.094302\n-0.600598 4.714926 -7.879554\n0.004892 0.006384 9.202096\nHf Cr Si\n4 8 10\ndirect\n0.737770 0.358491 0.379280 Hf\n0.262230 0.641509 0.620722 Hf\n0.979213 0.858492 0.120724 Hf\n0.020787 0.141509 0.879278 Hf\n0.189908 0.438167 0.751741 Cr\n0.686426 0.938167 0.748261 Cr\n0.313574 0.061833 0.251741 Cr\n0.810092 0.561834 0.248261 Cr\n0.692176 0.942177 0.250002 Cr\n0.692176 0.442177 0.750001 Cr\n0.307824 0.557824 0.250001 Cr\n0.307824 0.057823 0.750000 Cr\n0.361748 0.935398 0.426352 Si\n0.418997 0.210608 0.208389 Si\n0.581003 0.789393 0.791613 Si\n0.002219 0.710608 0.291612 Si\n0.997782 0.289393 0.708390 Si\n-0.000000 0.250000 0.250000 Si\n-0.000000 0.750000 0.750001 Si\n0.509047 0.435398 0.073650 Si\n0.490953 0.564602 0.926352 Si\n0.638252 0.064602 0.573650 Si\n",
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{
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"structure_string": "H8 C10 O4\n1.0\n4.434816 -0.019869 0.493257\n2.004620 5.412461 0.542151\n0.205239 0.124354 8.090762\nH C O\n8 10 4\ndirect\n0.752252 0.823122 0.365362 H\n0.133325 0.894911 0.125505 H\n0.266710 0.605124 0.374525 H\n0.647783 0.676912 0.134667 H\n0.974004 0.016628 0.783296 H\n0.911927 0.820880 0.645865 H\n0.426033 0.483401 0.716730 H\n0.488109 0.679151 0.854160 H\n0.093420 0.863922 0.703386 C\n0.306615 0.636108 0.796638 C\n0.455651 0.450814 0.318370 C\n0.944386 0.049220 0.181660 C\n0.730848 0.009455 0.314231 C\n0.157274 0.325367 0.979529 C\n0.242762 0.174667 0.520501 C\n0.484033 0.210244 0.382901 C\n0.916005 0.289791 0.117130 C\n0.669188 0.490580 0.185799 C\n0.091469 0.567896 0.929303 O\n0.387566 0.157742 0.920854 O\n0.012478 0.342290 0.579182 O\n0.308564 0.932136 0.570721 O\n",
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"created_at": "2022-09-04T14:37:42.051811Z",
"updated_at": "2022-09-04T14:37:42.051843Z",
"structure_string": "Ca2 B4 Rh5\n1.0\n4.943232 -0.000000 2.405530\n2.471616 4.901312 1.202765\n0.005951 -0.000000 6.269572\nCa B Rh\n2 4 5\ndirect\n0.142193 0.000000 0.715615 Ca\n0.857807 0.000000 0.284385 Ca\n0.208976 0.320036 0.262011 B\n0.791024 0.679963 0.737989 B\n0.470987 0.320036 0.737989 B\n0.529013 0.679963 0.262011 B\n0.500000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.250000 0.500000 0.500000 Rh\n0.750000 0.500000 0.500000 Rh\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ca",
"B",
"Rh"
],
"chemical_system": "B-Ca-Rh",
"density": 6.976857193127237,
"density_atomic": 0.07244895023861718,
"volume": 151.8310474309221,
"volume_molar": 8.31225399424772,
"formula_full": "Ca2 B4 Rh5",
"formula_reduced": "Ca2B4Rh5",
"formula_anonymous": "A2B4C5",
"energy_above_hull": 3.408467833939395,
"spacegroup": 69
}
]
}