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"results": [
{
"id": "jvasp-24360",
"created_at": "2022-09-04T14:38:31.788799Z",
"updated_at": "2022-09-04T14:38:31.788815Z",
"structure_string": "Rb4 Mn2 P4 S12\n1.0\n0.000000 6.153465 0.003002\n12.285669 0.000000 0.000000\n0.000000 -5.101223 -7.404974\nRb Mn P S\n4 2 4 12\ndirect\n0.203539 0.324671 0.473897 Rb\n0.796460 0.675329 0.526103 Rb\n0.796460 0.824671 0.026103 Rb\n0.203539 0.175329 0.973897 Rb\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.841468 0.459042 0.871606 P\n0.841468 0.040958 0.371606 P\n0.158532 0.959042 0.628394 P\n0.158532 0.540958 0.128394 P\n0.722264 0.169425 0.452759 S\n0.971211 0.576549 0.249111 S\n0.541970 0.569800 0.744118 S\n0.458030 0.430200 0.255882 S\n0.722264 0.330575 0.952759 S\n0.028788 0.076549 0.250889 S\n0.971211 0.923451 0.749110 S\n0.458030 0.069800 0.755882 S\n0.277735 0.669425 0.047241 S\n0.541970 0.930200 0.244118 S\n0.028788 0.423451 0.750889 S\n0.277735 0.830575 0.547240 S\n",
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{
"id": "jvasp-112437",
"created_at": "2022-09-04T14:38:41.244906Z",
"updated_at": "2022-09-04T14:38:41.244923Z",
"structure_string": "Li4 Mn4 Sn2 O12\n1.0\n5.243717 0.019892 0.000008\n-2.309402 4.707838 -0.000010\n-0.000024 0.000020 10.125854\nLi Mn Sn O\n4 4 2 12\ndirect\n0.102411 0.602410 0.750000 Li\n0.397592 0.897590 0.250000 Li\n0.602410 0.102408 0.750000 Li\n0.897590 0.397590 0.250001 Li\n0.337506 0.662498 -0.000001 Mn\n0.837503 0.162494 0.500000 Mn\n0.162497 0.837505 0.499999 Mn\n0.662495 0.337504 0.000002 Mn\n-0.000002 -0.000002 0.000001 Sn\n0.500003 0.500000 0.500000 Sn\n0.560050 0.196015 0.386328 O\n0.303986 0.939950 0.886328 O\n0.439952 0.803984 0.613672 O\n0.196016 0.560049 0.386327 O\n0.939953 0.303985 0.886327 O\n0.158834 0.158833 0.592397 O\n0.841167 0.841166 0.407603 O\n0.658835 0.658835 0.907603 O\n0.341168 0.341167 0.092398 O\n0.803985 0.439949 0.613673 O\n0.060050 0.696016 0.113673 O\n0.696017 0.060051 0.113672 O\n",
"nsites": 22,
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],
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"formula_full": "Li4 Mn4 Sn2 O12",
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{
"id": "jvasp-112770",
"created_at": "2022-09-04T14:38:42.274749Z",
"updated_at": "2022-09-04T14:38:42.274783Z",
"structure_string": "V4 Zn4 O14\n1.0\n5.415817 -0.107889 1.388965\n-0.957174 5.331653 1.388965\n-0.028389 -0.033260 10.194715\nV Zn O\n4 4 14\ndirect\n0.498010 0.001816 0.705103 V\n-0.001816 0.501990 0.794896 V\n0.501990 -0.001817 0.294897 V\n0.001817 0.498010 0.205104 V\n0.612948 0.756856 0.018699 Zn\n0.243143 0.387053 0.481302 Zn\n0.387053 0.243143 0.981302 Zn\n0.756858 0.612947 0.518698 Zn\n0.437551 0.980653 0.138773 O\n0.019347 0.562449 0.361228 O\n0.198370 0.801630 0.750000 O\n0.801631 0.198370 0.250000 O\n0.296627 0.482662 0.106862 O\n0.517338 0.703373 0.393139 O\n0.283570 0.118713 0.390796 O\n0.482663 0.296626 0.606861 O\n0.881288 0.716429 0.109205 O\n0.980654 0.437550 0.638773 O\n0.118713 0.283570 0.890796 O\n0.716431 0.881286 0.609204 O\n0.703374 0.517337 0.893139 O\n0.562450 0.019347 0.861227 O\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-38173",
"created_at": "2022-09-04T14:38:32.770188Z",
"updated_at": "2022-09-04T14:38:32.770223Z",
"structure_string": "Rb4 H4 C4 O10\n1.0\n-4.561206 -3.281658 -0.032820\n4.561206 -3.281658 0.032820\n1.156834 3.281658 10.387723\nRb H C O\n4 4 4 10\ndirect\n0.164722 0.307145 0.135284 Rb\n0.671862 0.029437 0.364715 Rb\n0.328140 0.970563 0.635284 Rb\n0.835279 0.692855 0.864715 Rb\n0.751766 0.633923 0.191505 H\n0.942419 0.560261 0.308496 H\n0.057581 0.439737 0.691504 H\n0.248233 0.366076 0.808496 H\n0.499831 0.090146 0.948289 C\n0.641857 0.551540 0.551711 C\n0.500172 0.909854 0.051712 C\n0.358142 0.448458 0.448289 C\n0.698059 0.158361 0.908344 O\n0.704328 0.849553 0.088739 O\n0.301942 0.841639 0.091656 O\n0.757310 0.507309 0.250000 O\n0.249984 0.210286 0.408345 O\n0.260815 0.615588 0.411261 O\n0.739184 0.384411 0.588739 O\n0.750019 0.789715 0.591656 O\n0.242691 0.492691 0.750000 O\n0.295672 0.150446 0.911261 O\n",
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"volume": 310.7242943002362,
"volume_molar": 8.505570171944036,
"formula_full": "Rb4 H4 C4 O10",
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{
"id": "jvasp-117052",
"created_at": "2022-09-04T14:38:47.978520Z",
"updated_at": "2022-09-04T14:38:47.978541Z",
"structure_string": "W4 C6 N12\n1.0\n2.912992 0.000426 -10.327724\n4.371588 2.521936 -0.000001\n0.002297 -0.003982 30.982092\nW C N\n4 6 12\ndirect\n0.000121 0.999958 0.166724 W\n0.000121 0.999923 0.666724 W\n0.999876 0.000056 0.833293 W\n0.999876 0.000069 0.333293 W\n0.007039 0.664259 0.085700 C\n-0.000006 0.664353 0.750007 C\n0.992959 0.671299 0.414318 C\n0.007040 0.328702 0.585700 C\n0.992959 0.335744 0.914318 C\n-0.000005 0.335654 0.250008 C\n0.028180 0.662903 0.386321 N\n0.017093 0.337064 0.549314 N\n0.954918 0.354025 0.195244 N\n0.028180 0.308918 0.886321 N\n0.045074 0.308933 0.304772 N\n0.971814 0.691098 0.113696 N\n0.971814 0.337089 0.613696 N\n0.982906 0.662950 0.450705 N\n0.045074 0.645995 0.804772 N\n0.017092 0.645846 0.049314 N\n0.982907 0.354144 0.950705 N\n0.954917 0.691058 0.695244 N\n",
"nsites": 22,
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"elements": [
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"chemical_system": "C-N-W",
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"density_atomic": 0.09658098347465534,
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{
"id": "jvasp-116539",
"created_at": "2022-09-04T14:38:42.711407Z",
"updated_at": "2022-09-04T14:38:42.711424Z",
"structure_string": "Na2 Nb2 Se4 O14\n1.0\n6.673790 -0.015425 0.000000\n-2.333871 6.252420 0.000000\n-0.000000 -0.000000 7.423720\nNa Nb Se O\n2 2 4 14\ndirect\n0.974290 0.974289 0.365642 Na\n0.025710 0.025710 0.865642 Na\n0.512001 0.512001 0.896132 Nb\n0.487999 0.487998 0.396132 Nb\n0.567597 0.985615 0.625740 Se\n0.985615 0.567596 0.625740 Se\n0.432403 0.014385 0.125740 Se\n0.014385 0.432403 0.125740 Se\n0.882495 0.166720 0.122625 O\n0.166720 0.882495 0.122625 O\n0.117505 0.833280 0.622625 O\n0.833280 0.117504 0.622625 O\n0.194917 0.452396 0.942282 O\n0.452396 0.194917 0.942282 O\n0.449973 0.189907 0.313011 O\n0.547604 0.805082 0.442282 O\n0.189907 0.449973 0.313011 O\n0.410288 0.410287 0.633847 O\n0.810093 0.550026 0.813011 O\n0.550027 0.810092 0.813011 O\n0.805083 0.547604 0.442282 O\n0.589712 0.589712 0.133847 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.07108128383837661,
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"formula_full": "Na2 Nb2 Se4 O14",
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{
"id": "jvasp-38599",
"created_at": "2022-09-04T14:38:33.204609Z",
"updated_at": "2022-09-04T14:38:33.204640Z",
"structure_string": "K2 P4 Au2 S14\n1.0\n3.932615 4.603190 -0.038080\n-3.932614 4.603190 0.038078\n-0.618569 -0.000002 14.994323\nK P Au S\n2 4 2 14\ndirect\n0.245422 0.245422 0.750000 K\n0.754578 0.754578 0.250000 K\n0.647965 0.684449 0.638136 P\n0.684449 0.647966 0.861864 P\n0.352034 0.315551 0.361864 P\n0.315551 0.352035 0.138136 P\n0.000001 0.499999 0.500000 Au\n0.499999 0.000000 0.000000 Au\n0.155979 0.230759 0.029744 S\n0.230759 0.155979 0.470256 S\n0.844021 0.769242 0.970256 S\n0.769242 0.844022 0.529744 S\n0.643567 0.206740 0.115131 S\n0.206740 0.643568 0.384869 S\n0.730500 0.323781 0.845120 S\n0.793260 0.356432 0.615131 S\n0.269500 0.676219 0.154880 S\n0.815211 0.815212 0.750000 S\n0.676220 0.269500 0.345120 S\n0.323781 0.730500 0.654880 S\n0.356432 0.793261 0.884869 S\n0.184788 0.184789 0.250000 S\n",
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{
"id": "jvasp-34394",
"created_at": "2022-09-04T14:38:32.810455Z",
"updated_at": "2022-09-04T14:38:32.810488Z",
"structure_string": "Sm8 Br12 O2\n1.0\n4.698096 -8.137341 0.000000\n4.698096 8.137341 -0.000000\n0.000000 -0.000000 7.642166\nSm Br O\n8 12 2\ndirect\n0.195927 0.391855 -0.002561 Sm\n0.195928 0.804073 -0.002561 Sm\n0.804073 0.195928 0.497439 Sm\n0.666667 0.333333 0.828379 Sm\n0.804073 0.608145 0.497439 Sm\n0.391855 0.195927 0.497439 Sm\n0.333333 0.666667 0.328378 Sm\n0.608145 0.804073 -0.002561 Sm\n0.521898 0.043795 0.192293 Br\n0.478102 0.521898 0.692293 Br\n0.865310 0.730619 0.877709 Br\n0.730619 0.865310 0.377709 Br\n0.478103 0.956205 0.692293 Br\n0.865309 0.134691 0.877709 Br\n0.134691 0.269382 0.377709 Br\n0.134691 0.865309 0.377709 Br\n0.521898 0.478102 0.192293 Br\n0.043795 0.521898 0.692293 Br\n0.269382 0.134691 0.877709 Br\n0.956205 0.478103 0.192293 Br\n0.666667 0.333333 0.514490 O\n0.333333 0.666667 0.014490 O\n",
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"elements": [
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{
"id": "jvasp-112050",
"created_at": "2022-09-04T14:38:42.135133Z",
"updated_at": "2022-09-04T14:38:42.135159Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.394879 -0.028929 -0.031519\n-2.071913 4.394709 -0.422681\n0.069396 0.019199 9.579146\nZn H C O\n1 10 7 4\ndirect\n0.643178 0.281117 0.173590 Zn\n0.937388 0.499942 0.490298 H\n0.607772 0.429015 0.714528 H\n0.938965 0.393395 0.802976 H\n0.334814 0.928189 0.748035 H\n-0.002189 0.953751 0.659978 H\n0.529627 0.549543 0.951804 H\n0.741502 0.915521 0.888977 H\n0.279052 0.017220 0.420094 H\n0.625806 0.055221 0.523090 H\n0.289846 0.494242 0.575579 H\n0.548559 0.771489 0.335955 C\n0.405254 0.885595 0.459522 C\n0.173533 0.644564 0.550513 C\n0.098371 0.791293 0.686034 C\n0.845896 0.560106 0.775886 C\n0.767418 0.709596 0.911612 C\n0.046801 0.797450 0.022365 C\n0.284868 0.067378 0.025696 O\n0.727801 0.958345 0.250513 O\n0.497944 0.492427 0.326270 O\n0.049375 0.600660 0.101681 O\n",
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"formula_full": "Zn1 H10 C7 O4",
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{
"id": "jvasp-112845",
"created_at": "2022-09-04T14:38:41.577852Z",
"updated_at": "2022-09-04T14:38:41.577877Z",
"structure_string": "Li2 Ni2 P4 O14\n1.0\n8.203486 0.000000 0.000000\n-0.000000 4.501933 1.553619\n-0.000000 -0.140669 6.904531\nLi Ni P O\n2 2 4 14\ndirect\n0.507226 0.844176 0.693233 Li\n0.007225 0.155824 0.306767 Li\n0.153301 0.809117 0.693647 Ni\n0.653301 0.190882 0.306354 Ni\n0.817913 0.575912 0.557294 P\n0.207071 0.849571 0.042700 P\n0.707071 0.150428 0.957300 P\n0.317913 0.424087 0.442706 P\n0.480583 0.255994 0.469267 O\n0.169513 0.220921 0.497120 O\n0.824757 0.348123 0.441169 O\n0.056963 0.721863 0.952920 O\n0.305179 0.591578 0.203002 O\n0.805179 0.408421 0.796998 O\n0.980583 0.744005 0.530733 O\n0.324757 0.651876 0.558831 O\n0.669513 0.779078 0.502881 O\n0.815955 0.083518 0.153133 O\n0.315954 0.916481 0.846867 O\n0.668751 0.906957 0.874833 O\n0.556963 0.278136 0.047081 O\n0.168750 0.093042 0.125167 O\n",
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{
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"created_at": "2022-09-04T14:38:33.067105Z",
"updated_at": "2022-09-04T14:38:33.067140Z",
"structure_string": "Pr6 Ir2 O14\n1.0\n6.701966 -0.020303 -0.000000\n-2.503010 6.217048 -0.000000\n-0.000000 0.000000 7.609635\nPr Ir O\n6 2 14\ndirect\n0.531698 0.089395 0.250000 Pr\n0.468303 0.910606 0.750000 Pr\n0.089395 0.531698 0.250000 Pr\n0.910606 0.468303 0.750000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500001 0.500000 0.500000 Ir\n0.500001 0.500000 0.000000 Ir\n0.440437 0.188953 0.541602 O\n0.559564 0.811048 0.041602 O\n0.811048 0.559564 0.041602 O\n0.589756 0.589756 0.750000 O\n0.440437 0.188953 0.958397 O\n0.811048 0.559564 0.458398 O\n0.188953 0.440436 0.958397 O\n0.159623 0.897350 0.250000 O\n0.840378 0.102651 0.750000 O\n0.897350 0.159623 0.250000 O\n0.102651 0.840378 0.750000 O\n0.410245 0.410244 0.250000 O\n0.559564 0.811048 0.458398 O\n0.188953 0.440436 0.541602 O\n",
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{
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"created_at": "2022-09-04T14:38:41.546857Z",
"updated_at": "2022-09-04T14:38:41.546885Z",
"structure_string": "Y6 Ga4 Ni12\n1.0\n7.265011 -0.000000 -2.568570\n-3.632506 6.291685 -2.568570\n0.000000 0.000000 7.705709\nY Ga Ni\n6 4 12\ndirect\n0.708905 0.708906 0.000000 Y\n0.291095 -0.000000 0.291095 Y\n-0.000000 0.291095 0.291095 Y\n0.291095 0.291095 0.000000 Y\n0.708905 -0.000000 0.708905 Y\n-0.000000 0.708906 0.708905 Y\n-0.000000 -0.000000 0.500000 Ga\n-0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 -0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.664187 0.664188 0.328373 Ni\n0.671627 0.335813 0.335813 Ni\n0.335813 -0.000000 0.664187 Ni\n0.335813 0.664188 0.000000 Ni\n-0.000000 0.335813 0.664187 Ni\n0.335813 0.335813 0.671627 Ni\n0.664187 0.335813 -0.000000 Ni\n-0.000000 0.664188 0.335813 Ni\n0.664187 -0.000000 0.335813 Ni\n0.664187 0.328373 0.664187 Ni\n0.335813 0.671627 0.335813 Ni\n0.328373 0.664188 0.664187 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Y",
"density": 7.150197108392354,
"density_atomic": 0.06246069744955384,
"volume": 352.2214912468472,
"volume_molar": 9.641488177207373,
"formula_full": "Y6 Ga4 Ni12",
"formula_reduced": "Y3(GaNi3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 1.495405036363636,
"spacegroup": 229
}
]
}