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{
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"structure_string": "Li4 Cr5 Bi1 O12\n1.0\n5.146005 0.000058 -0.783286\n2.572960 4.499638 -0.391642\n-0.242907 0.000098 9.982526\nLi Cr Bi O\n4 5 1 12\ndirect\n0.246345 0.335175 0.737147 Li\n0.418448 0.335231 0.262841 Li\n0.581584 0.664764 0.737183 Li\n0.753617 0.664823 0.262804 Li\n0.163852 0.672291 0.499997 Cr\n0.666568 0.666848 -0.000016 Cr\n0.333421 0.333147 -0.000016 Cr\n0.836113 0.327769 0.499995 Cr\n0.500006 -0.000012 0.499996 Cr\n0.000022 0.000011 0.000084 Bi\n0.961653 0.391440 0.884424 O\n0.429833 -0.000294 0.115466 O\n0.646772 0.391570 0.115580 O\n0.867061 0.657768 0.600908 O\n0.209732 -0.000005 0.601720 O\n0.037790 0.608647 0.115571 O\n0.475156 0.657781 0.399083 O\n0.132889 0.342286 0.399105 O\n0.353429 0.608782 0.884433 O\n0.570590 -0.000291 0.884537 O\n0.524821 0.342284 0.600889 O\n0.790275 -0.000001 0.398272 O\n",
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"structure_string": "Ho6 Al4 Ni12\n1.0\n7.257118 -0.000000 -2.565778\n-3.628559 6.284848 -2.565778\n0.000000 0.000000 7.697336\nHo Al Ni\n6 4 12\ndirect\n0.293638 -0.000000 0.293638 Ho\n0.706362 0.706362 -0.000000 Ho\n0.293638 0.293638 -0.000000 Ho\n-0.000000 0.706362 0.706363 Ho\n-0.000000 0.293638 0.293638 Ho\n0.706362 -0.000000 0.706363 Ho\n0.500000 0.500000 0.500000 Al\n-0.000000 -0.000000 0.500000 Al\n-0.000000 0.500000 -0.000000 Al\n0.500000 0.000000 -0.000000 Al\n0.665829 -0.000000 0.334171 Ni\n0.334171 -0.000000 0.665830 Ni\n0.334171 0.334171 0.668341 Ni\n0.668341 0.334171 0.334171 Ni\n0.665829 0.665829 0.331659 Ni\n0.665829 0.331659 0.665829 Ni\n-0.000000 0.665829 0.334171 Ni\n0.665829 0.334171 -0.000000 Ni\n-0.000000 0.334171 0.665830 Ni\n0.334171 0.665829 -0.000000 Ni\n0.334171 0.668341 0.334171 Ni\n0.331659 0.665829 0.665829 Ni\n",
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"updated_at": "2022-09-04T14:38:35.134082Z",
"structure_string": "Lu4 Sn4 O14\n1.0\n6.331065 -0.000000 3.655242\n2.110355 5.968986 3.655242\n0.000000 0.000000 7.310485\nLu Sn O\n4 4 14\ndirect\n0.500001 0.500000 0.499999 Lu\n0.000000 0.500000 0.499999 Lu\n0.500000 0.000000 0.499999 Lu\n0.500001 0.500000 -0.000001 Lu\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.500000 -0.000000 Sn\n0.093035 0.656965 0.093034 O\n0.656965 0.093035 0.656964 O\n0.656965 0.093035 0.093034 O\n0.625001 0.625000 0.624999 O\n0.906966 0.343035 0.343034 O\n0.343036 0.906966 0.343034 O\n0.343035 0.343035 0.906964 O\n0.906966 0.906966 0.343033 O\n0.906966 0.343035 0.906963 O\n0.093035 0.656965 0.656964 O\n0.343036 0.906966 0.906963 O\n0.375000 0.375000 0.374999 O\n0.656966 0.656965 0.093034 O\n0.093035 0.093035 0.656964 O\n",
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{
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"created_at": "2022-09-04T14:38:34.933511Z",
"updated_at": "2022-09-04T14:38:34.933534Z",
"structure_string": "K12 Mn2 Se8\n1.0\n5.110452 -8.851563 -0.000000\n5.110452 8.851563 0.000000\n0.000000 -0.000000 7.856003\nK Mn Se\n12 2 8\ndirect\n0.146582 0.853418 0.547116 K\n0.472838 0.527162 0.865778 K\n0.527162 0.054325 0.365778 K\n0.472838 0.945675 0.865778 K\n0.054325 0.527162 0.865778 K\n0.527162 0.472838 0.365778 K\n0.945675 0.472838 0.365778 K\n0.706837 0.853418 0.547116 K\n0.146582 0.293163 0.547116 K\n0.853418 0.706837 0.047116 K\n0.293163 0.146582 0.047116 K\n0.853418 0.146582 0.047116 K\n0.333333 0.666667 0.249895 Mn\n0.666667 0.333333 0.749895 Mn\n0.609781 0.804890 0.149140 Se\n0.333333 0.666667 0.576701 Se\n0.666667 0.333333 0.076701 Se\n0.195109 0.804890 0.149140 Se\n0.390219 0.195109 0.649139 Se\n0.804890 0.609781 0.649139 Se\n0.195109 0.390219 0.149140 Se\n0.804890 0.195109 0.649139 Se\n",
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{
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"created_at": "2022-09-04T14:38:34.733903Z",
"updated_at": "2022-09-04T14:38:34.733935Z",
"structure_string": "Pr2 Al14 Au6\n1.0\n7.173181 -0.006915 4.587131\n2.507982 6.720461 4.587131\n-0.009972 -0.006915 8.514470\nPr Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500001 0.500000 Pr\n0.647667 0.431313 0.830822 Al\n0.169177 0.352333 0.568688 Al\n0.330822 0.931312 0.147668 Al\n0.931312 0.147669 0.330822 Al\n0.750000 0.750001 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.147668 0.330823 0.931312 Al\n0.352332 0.568688 0.169177 Al\n0.852332 0.669178 0.068687 Al\n0.068687 0.852333 0.669177 Al\n0.669177 0.068689 0.852332 Al\n0.830822 0.647669 0.431312 Al\n0.431312 0.830823 0.647668 Al\n0.568687 0.169178 0.352332 Al\n0.250000 0.570188 0.929812 Au\n0.070187 0.750000 0.429812 Au\n0.750000 0.429813 0.070187 Au\n0.429812 0.070188 0.750000 Au\n0.929812 0.250001 0.570187 Au\n0.570187 0.929813 0.250000 Au\n",
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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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{
"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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{
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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",
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"created_at": "2022-09-04T14:38:41.984425Z",
"updated_at": "2022-09-04T14:38:41.984458Z",
"structure_string": "Ba6 Sm2 In2 S12\n1.0\n8.437971 0.008086 -0.370574\n-0.387560 8.429069 -0.370574\n0.007715 0.008086 8.446101\nBa Sm In S\n6 2 2 12\ndirect\n0.868224 0.631777 0.250001 Ba\n0.250000 0.868224 0.631777 Ba\n0.631777 0.250001 0.868224 Ba\n0.750000 0.131777 0.368224 Ba\n0.368224 0.750000 0.131777 Ba\n0.131777 0.368224 0.750000 Ba\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750001 Sm\n0.500000 0.500001 0.500000 In\n0.000000 0.000000 0.000000 In\n0.087840 0.958814 0.301919 S\n0.458815 0.587841 0.801919 S\n0.587840 0.801919 0.458815 S\n0.801919 0.458815 0.587841 S\n0.041186 0.698082 0.912160 S\n0.198081 0.541186 0.412160 S\n0.912160 0.041187 0.698082 S\n0.541186 0.412160 0.198082 S\n0.412160 0.198082 0.541186 S\n0.301919 0.087841 0.958814 S\n0.698081 0.912161 0.041187 S\n0.958814 0.301919 0.087841 S\n",
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"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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{
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"created_at": "2022-09-04T14:38:35.138539Z",
"updated_at": "2022-09-04T14:38:35.138565Z",
"structure_string": "Li4 Cr2 Si4 O12\n1.0\n5.769258 -0.021853 -0.042213\n2.688597 5.103124 0.036447\n-0.005238 0.010034 8.909812\nLi Cr Si O\n4 2 4 12\ndirect\n0.606528 0.690733 0.885437 Li\n0.309168 0.393113 0.385280 Li\n0.690792 0.606853 0.614709 Li\n0.393506 0.309306 0.114552 Li\n0.239022 0.239098 0.749978 Cr\n0.760974 0.760906 0.250024 Cr\n0.126880 0.793837 0.639632 Si\n0.206054 0.873168 0.139710 Si\n0.793955 0.126838 0.860295 Si\n0.873116 0.206153 0.360374 Si\n0.763585 0.507525 0.408721 O\n0.492672 0.236373 0.908602 O\n0.000002 0.000037 0.000006 O\n0.131546 0.131604 0.250109 O\n-0.000037 -0.000002 0.500006 O\n0.351075 0.847036 0.723761 O\n0.507336 0.763615 0.091394 O\n0.236427 0.492467 0.591276 O\n0.152944 0.648884 0.223696 O\n0.847051 0.351115 0.776291 O\n0.868487 0.868363 0.749925 O\n0.648927 0.152967 0.276225 O\n",
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{
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"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,
"nelements": 3,
"elements": [
"V",
"Zn",
"O"
],
"chemical_system": "O-V-Zn",
"density": 3.8959964247766523,
"density_atomic": 0.07487293983125687,
"volume": 293.8311230944315,
"volume_molar": 8.04314719519797,
"formula_full": "V4 Zn4 O14",
"formula_reduced": "V2Zn2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.2692476090909093,
"spacegroup": 15
}
]
}