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{
"id": "jvasp-42975",
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"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n-5.162115 -0.027115 0.016678\n2.396326 5.417612 0.025328\n-0.072436 -2.289794 -8.751923\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.259302 0.683536 0.188772 Li\n0.756615 0.681008 0.689730 Li\n0.243654 0.321835 0.312097 Li\n0.739445 0.314946 0.809333 Li\n0.790114 0.769377 0.376740 Mn\n0.285997 0.758793 0.872494 Mn\n0.713376 0.237468 0.125078 Mn\n0.212277 0.233234 0.626195 Fe\n0.720833 0.261068 0.463550 B\n0.222226 0.256674 0.959647 B\n0.777771 0.739998 0.038251 B\n0.279212 0.741847 0.538371 B\n0.947906 0.188234 0.443321 O\n0.557776 0.820822 0.062943 O\n0.058237 0.821768 0.565002 O\n0.368827 0.705550 0.394076 O\n0.894844 0.690636 0.158022 O\n0.397657 0.690278 0.656174 O\n0.132426 0.297894 0.103525 O\n0.867470 0.699542 0.894333 O\n0.606165 0.309469 0.342964 O\n0.104538 0.305095 0.838912 O\n0.620563 0.293558 0.605294 O\n0.442760 0.177358 0.935166 O\n",
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{
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{
"id": "jvasp-57849",
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"updated_at": "2022-09-04T14:37:15.525552Z",
"structure_string": "Na2 Li2 Y4 F16\n1.0\n0.000000 6.708444 0.013017\n7.051249 0.000000 0.000000\n0.000000 -1.546138 -6.527668\nNa Li Y F\n2 2 4 16\ndirect\n0.338569 0.250000 0.338593 Na\n0.661430 0.750000 0.661407 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.450163 0.750000 0.077402 Y\n0.077403 0.750000 0.450157 Y\n0.549836 0.250000 0.922597 Y\n0.922596 0.250000 0.549843 Y\n0.607038 0.250000 0.607035 F\n0.062334 0.448764 0.336530 F\n0.085421 0.750000 0.085421 F\n0.937665 0.948764 0.663469 F\n0.392961 0.750000 0.392965 F\n0.914578 0.250000 0.914579 F\n0.745837 0.750000 0.310784 F\n0.336548 0.448761 0.062360 F\n0.937665 0.551237 0.663469 F\n0.689228 0.250000 0.254163 F\n0.663451 0.948761 0.937640 F\n0.663451 0.551239 0.937640 F\n0.254163 0.250000 0.689216 F\n0.310771 0.750000 0.745837 F\n0.336548 0.051239 0.062360 F\n0.062334 0.051237 0.336530 F\n",
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{
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{
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"structure_string": "Zr8 O16\n1.0\n3.280119 -0.000000 0.000000\n0.000000 4.951826 0.000000\n0.000000 0.000000 20.190933\nZr O\n8 16\ndirect\n0.750000 0.505331 0.929245 Zr\n0.250000 0.003895 0.810147 Zr\n0.750000 0.503896 0.689853 Zr\n0.250000 0.005331 0.570755 Zr\n0.750000 0.994670 0.429245 Zr\n0.250000 0.496105 0.310147 Zr\n0.750000 0.996105 0.189853 Zr\n0.250000 0.494669 0.070755 Zr\n0.750000 0.702658 0.114822 O\n0.750000 0.302344 0.263585 O\n0.250000 0.802344 0.236415 O\n0.250000 0.202658 0.385178 O\n0.750000 0.691672 0.356571 O\n0.250000 0.809607 0.477389 O\n0.750000 0.190394 0.522611 O\n0.250000 0.697657 0.736415 O\n0.750000 0.797343 0.614822 O\n0.750000 0.197657 0.763585 O\n0.250000 0.191672 0.143429 O\n0.250000 0.297343 0.885178 O\n0.750000 0.808329 0.856571 O\n0.250000 0.690395 0.977389 O\n0.250000 0.308328 0.643428 O\n0.750000 0.309606 0.022611 O\n",
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{
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"created_at": "2022-09-04T14:37:16.411322Z",
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"structure_string": "Si8 O16\n1.0\n4.726833 0.000000 0.000000\n0.000000 6.901720 0.000000\n0.000000 0.000000 9.800308\nSi O\n8 16\ndirect\n0.771535 0.924572 0.896613 Si\n0.771535 0.575428 0.396613 Si\n0.771535 0.424572 0.103387 Si\n0.771535 0.075428 0.603387 Si\n0.228464 0.424572 0.603387 Si\n0.228464 0.575428 0.896613 Si\n0.228464 0.924572 0.396613 Si\n0.228464 0.075428 0.103387 Si\n0.651105 0.000000 0.750000 O\n0.500000 0.000000 0.500000 O\n0.651105 0.500000 0.250000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.250000 0.665724 O\n0.348895 0.500000 0.750000 O\n0.000000 0.250000 0.165724 O\n0.000000 0.750000 0.834277 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.348895 0.000000 0.250000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.750000 0.334277 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-42969",
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"structure_string": "Li2 Sb2 P4 O16\n1.0\n0.000000 4.836965 0.017339\n5.784516 0.000000 0.000000\n0.000000 -0.155246 -9.846560\nLi Sb P O\n2 2 4 16\ndirect\n0.601540 0.250000 0.221010 Li\n0.398460 0.750001 0.778990 Li\n0.062851 0.750001 0.276546 Sb\n0.937150 0.250000 0.723454 Sb\n0.635776 0.750001 0.086203 P\n0.111581 0.250000 0.413193 P\n0.888419 0.750001 0.586807 P\n0.364224 0.250000 0.913797 P\n0.203225 0.045792 0.835804 O\n0.203225 0.454208 0.835804 O\n0.737519 0.534564 0.653017 O\n0.737519 0.965437 0.653017 O\n0.192822 0.750001 0.607179 O\n0.199004 0.250000 0.568363 O\n0.800996 0.750001 0.431637 O\n0.796775 0.545792 0.164196 O\n0.262482 0.465437 0.346983 O\n0.262482 0.034564 0.346983 O\n0.675385 0.250000 0.873569 O\n0.796775 0.954209 0.164196 O\n0.324615 0.750001 0.126431 O\n0.348583 0.250000 0.063766 O\n0.807178 0.250000 0.392821 O\n0.651417 0.750001 0.936234 O\n",
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{
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{
"id": "jvasp-57381",
"created_at": "2022-09-04T14:37:09.807062Z",
"updated_at": "2022-09-04T14:37:09.807072Z",
"structure_string": "Rb2 Pr2 Mo4 O16\n1.0\n6.336099 0.000000 0.000000\n0.000000 6.335769 0.000000\n0.000000 0.000000 9.670830\nRb Pr Mo O\n2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.500000 0.000000 0.250004 Mo\n0.000000 0.500000 0.750004 Mo\n0.000000 0.500000 0.249996 Mo\n0.500000 0.000000 0.749996 Mo\n0.882615 0.307888 0.639649 O\n0.617385 0.807888 0.139649 O\n0.617385 0.192112 0.860351 O\n0.807916 0.382594 0.139636 O\n0.882615 0.692112 0.360351 O\n0.307916 0.117406 0.639636 O\n0.117385 0.692112 0.639649 O\n0.307916 0.882594 0.360364 O\n0.807916 0.617406 0.860364 O\n0.117385 0.307888 0.360351 O\n0.692084 0.117406 0.360364 O\n0.692084 0.882594 0.639636 O\n0.382615 0.807888 0.860351 O\n0.192084 0.617406 0.139636 O\n0.192084 0.382594 0.860364 O\n0.382615 0.192112 0.139649 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr-Rb",
"density": 4.672894992291885,
"density_atomic": 0.06181960184762593,
"volume": 388.22637614450565,
"volume_molar": 9.741474516195495,
"formula_full": "Rb2 Pr2 Mo4 O16",
"formula_reduced": "RbPr(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.0365408041666666,
"spacegroup": 126
}
]
}