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{
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{
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{
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"formula_full": "V6 H6 O18",
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"spacegroup": 4
},
{
"id": "mp-636519",
"created_at": "2022-09-04T14:40:24.534562Z",
"structure_string": "Ni2 Rh4 O8\n1.0\n-1.650207 4.930974 -2.928788\n0.039244 0.054643 6.147997\n5.199772 0.000125 -2.928888\nNi Rh O\n2 4 8\ndirect\n0.125044 0.749999 0.874951 Ni\n0.875022 0.250001 0.124983 Ni\n0.499996 0.499934 0.999913 Rh\n0.500002 0.999983 0.499965 Rh\n0.500036 0.500018 0.499998 Rh\n0.000087 0.000066 0.500004 Rh\n0.758876 0.537252 0.268656 O\n0.731262 0.962607 0.721560 O\n0.731337 0.962744 0.241124 O\n0.241091 0.462620 0.731354 O\n0.721516 0.462630 0.731366 O\n0.268634 0.037360 0.278481 O\n0.278444 0.537404 0.268738 O\n0.268654 0.037385 0.758908 O\n",
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"volume": 159.29856812098967,
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"formula_full": "Ni2 Rh4 O8",
"formula_reduced": "Ni(RhO2)2",
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"energy": -95.24584731,
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},
{
"id": "mp-997013",
"created_at": "2022-09-04T14:40:24.533452Z",
"structure_string": "Ag2 Cl2 O4\n1.0\n3.500331 0.000000 0.000000\n0.000000 4.136122 0.000000\n0.000000 1.754234 10.109830\nAg Cl O\n2 2 4\ndirect\n0.750000 0.188737 0.138723 Ag\n0.250000 0.811263 0.861277 Ag\n0.250000 0.685931 0.145407 Cl\n0.750000 0.314069 0.854593 Cl\n0.750000 0.075343 0.410694 O\n0.750000 0.795382 0.476569 O\n0.250000 0.204618 0.523431 O\n0.250000 0.924657 0.589306 O\n",
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"density": 3.9779951351800547,
"density_atomic": 0.05465673432564046,
"volume": 146.36805690469245,
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"formula_full": "Ag2 Cl2 O4",
"formula_reduced": "AgClO2",
"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "mp-1111992",
"created_at": "2022-09-04T14:40:24.530259Z",
"structure_string": "K2 Hg1 Au1 Br6\n1.0\n0.000000 5.521820 5.521820\n5.521820 0.000000 5.521820\n5.521820 5.521820 0.000000\nK Hg Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n0.755594 0.244406 0.244406 Br\n0.244406 0.244406 0.755594 Br\n0.244406 0.755594 0.755594 Br\n0.244406 0.755594 0.244406 Br\n0.755594 0.244406 0.755594 Br\n0.755594 0.755594 0.244406 Br\n",
"nsites": 10,
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"elements": [
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"Au",
"Br"
],
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"density": 4.710383844171035,
"density_atomic": 0.029697730927476518,
"volume": 336.7260624867451,
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"formula_full": "K2 Hg1 Au1 Br6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1044947",
"created_at": "2022-09-04T14:40:24.529660Z",
"structure_string": "La2 Mg2 Cr2 Sb2 O12\n1.0\n5.698553 0.000000 0.000000\n0.000000 5.483686 0.000000\n0.000000 5.443299 7.962399\nLa Mg Cr Sb O\n2 2 2 2 12\ndirect\n0.302144 0.762459 0.249379 La\n0.697856 0.762459 0.749379 La\n0.803395 0.225061 0.252862 Mg\n0.196605 0.225061 0.752862 Mg\n0.244038 0.999385 0.501098 Cr\n0.755962 0.999385 0.001098 Cr\n0.245099 0.501218 0.998525 Sb\n0.754901 0.501218 0.498525 Sb\n0.817245 0.346302 0.751026 O\n0.037115 0.147540 0.060867 O\n0.034443 0.778329 0.434161 O\n0.567203 0.246223 0.066355 O\n0.560807 0.883239 0.438101 O\n0.284346 0.610240 0.747625 O\n0.182755 0.346302 0.251026 O\n0.962885 0.147540 0.560867 O\n0.965557 0.778329 0.934161 O\n0.432797 0.246223 0.566355 O\n0.439193 0.883239 0.938101 O\n0.715654 0.610240 0.247625 O\n",
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{
"id": "mp-1219387",
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"structure_string": "Sm1 Ga6 Fe6\n1.0\n0.000000 0.000000 5.045762\n-4.349535 4.300504 2.522882\n-4.349535 -4.300504 -2.522882\nSm Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Sm\n0.667882 0.332118 0.667882 Ga\n0.332118 0.667882 0.332118 Ga\n0.000000 0.345467 0.345467 Ga\n0.000000 0.654533 0.654533 Ga\n0.500000 0.811688 0.811688 Ga\n0.500000 0.188312 0.188312 Ga\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.743205 0.756795 0.243205 Fe\n0.256795 0.243205 0.756795 Fe\n",
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"formula_full": "Sm1 Ga6 Fe6",
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{
"id": "mp-1223358",
"created_at": "2022-09-04T14:40:24.525012Z",
"structure_string": "Mn26 As18 C1 O57\n1.0\n6.839961 -11.847160 0.000000\n6.839961 11.847160 0.000000\n0.000000 0.000000 9.001435\nMn As C O\n26 18 1 57\ndirect\n0.988245 0.748416 0.348977 Mn\n0.251584 0.239829 0.348977 Mn\n0.760171 0.011755 0.348977 Mn\n0.345051 0.918527 0.650160 Mn\n0.081473 0.426524 0.650160 Mn\n0.573476 0.654949 0.650160 Mn\n0.492128 0.494499 0.304127 Mn\n0.505501 0.997629 0.304127 Mn\n0.002371 0.507872 0.304127 Mn\n0.841054 0.172527 0.696546 Mn\n0.827473 0.668527 0.696546 Mn\n0.331473 0.158946 0.696546 Mn\n0.000000 0.000000 0.297523 Mn\n0.333333 0.666667 0.701180 Mn\n0.660218 0.577561 0.003129 Mn\n0.422439 0.082657 0.003129 Mn\n0.917343 0.339782 0.003129 Mn\n0.667706 0.087527 0.996497 Mn\n0.912473 0.580178 0.996497 Mn\n0.419822 0.332294 0.996497 Mn\n0.747021 0.743094 0.309226 Mn\n0.256906 0.003927 0.309226 Mn\n0.996073 0.252979 0.309226 Mn\n0.586358 0.923506 0.690282 Mn\n0.076494 0.662852 0.690282 Mn\n0.337148 0.413642 0.690282 Mn\n0.761560 0.523815 0.347543 As\n0.476185 0.237745 0.347543 As\n0.762255 0.238440 0.347543 As\n0.572222 0.143153 0.652659 As\n0.856847 0.429069 0.652659 As\n0.570931 0.427778 0.652659 As\n0.251373 0.502528 0.377308 As\n0.497472 0.748845 0.377308 As\n0.251155 0.748627 0.377308 As\n0.081402 0.163894 0.622421 As\n0.836106 0.917508 0.622421 As\n0.082492 0.918598 0.622421 As\n0.861811 0.817709 0.012248 As\n0.182291 0.044102 0.012248 As\n0.955898 0.138189 0.012248 As\n0.470848 0.844659 0.986789 As\n0.155341 0.626188 0.986789 As\n0.373812 0.529152 0.986789 As\n0.666667 0.333333 0.999820 C\n0.100275 0.420280 0.374186 O\n0.579720 0.679995 0.374186 O\n0.320005 0.899725 0.374186 O\n0.232363 0.245909 0.627132 O\n0.754091 0.986454 0.627132 O\n0.013546 0.767637 0.627132 O\n0.720683 0.753679 0.076328 O\n0.246321 0.967005 0.076328 O\n0.032995 0.279317 0.076328 O\n0.612251 0.912871 0.922746 O\n0.087129 0.699380 0.922746 O\n0.300620 0.387749 0.922746 O\n0.671691 0.555844 0.238783 O\n0.444156 0.115847 0.238783 O\n0.884153 0.328309 0.238783 O\n0.662609 0.111029 0.760356 O\n0.888971 0.551579 0.760356 O\n0.448421 0.337391 0.760356 O\n0.923249 0.828921 0.197040 O\n0.171079 0.094328 0.197040 O\n0.905672 0.076751 0.197040 O\n0.409644 0.836987 0.802561 O\n0.163013 0.572657 0.802561 O\n0.427343 0.590356 0.802561 O\n0.841272 0.681800 0.942068 O\n0.318200 0.159472 0.942068 O\n0.840528 0.158728 0.942068 O\n0.486629 0.976653 0.062217 O\n0.023347 0.509976 0.062217 O\n0.490024 0.513371 0.062217 O\n0.258677 0.500089 0.580233 O\n0.499911 0.758588 0.580233 O\n0.241412 0.741323 0.580233 O\n0.074533 0.166641 0.419484 O\n0.833359 0.907893 0.419484 O\n0.092107 0.925467 0.419484 O\n0.815334 0.653825 0.454910 O\n0.346175 0.161509 0.454910 O\n0.838491 0.184666 0.454910 O\n0.518602 0.013290 0.544927 O\n0.986710 0.505312 0.544927 O\n0.494688 0.481398 0.544927 O\n0.302408 0.410750 0.328638 O\n0.589250 0.891658 0.328638 O\n0.108342 0.697592 0.328638 O\n0.030277 0.255558 0.671757 O\n0.744442 0.774720 0.671757 O\n0.225280 0.969723 0.671757 O\n0.889159 0.579540 0.235903 O\n0.420460 0.309619 0.235903 O\n0.690381 0.110841 0.235903 O\n0.444167 0.086733 0.763188 O\n0.913267 0.357435 0.763188 O\n0.642565 0.555833 0.763188 O\n0.609496 0.386080 0.999858 O\n0.613920 0.223416 0.999858 O\n0.776584 0.390504 0.999858 O\n",
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{
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"structure_string": "Zr8 Zn2\n1.0\n0.000000 5.028067 5.028067\n5.028067 0.000000 5.028067\n5.028067 5.028067 0.000000\nZr Zn\n8 2\ndirect\n0.394889 0.394889 0.394889 Zr\n0.394889 0.394889 0.815332 Zr\n0.394889 0.815332 0.394889 Zr\n0.855111 0.855111 0.434668 Zr\n0.855111 0.855111 0.855111 Zr\n0.815332 0.394889 0.394889 Zr\n0.855111 0.434668 0.855111 Zr\n0.434668 0.855111 0.855111 Zr\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Zn\n",
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"spacegroup": 227
},
{
"id": "mp-1187017",
"created_at": "2022-09-04T14:40:24.520944Z",
"structure_string": "Si2 Pb6\n1.0\n3.441356 -5.960604 0.000000\n3.441356 5.960604 0.000000\n0.000000 0.000000 5.492974\nSi Pb\n2 6\ndirect\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.172787 0.345575 0.250000 Pb\n0.654425 0.827213 0.250000 Pb\n0.172787 0.827213 0.250000 Pb\n0.827213 0.654425 0.750000 Pb\n0.345575 0.172787 0.750000 Pb\n0.827213 0.172787 0.750000 Pb\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Pb-Si",
"density": 9.574692974006926,
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"formula_full": "Si2 Pb6",
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"updated_at": "2021-11-28T01:34:54.395000Z",
"spacegroup": 194
},
{
"id": "mp-1212858",
"created_at": "2022-09-04T14:40:24.520302Z",
"structure_string": "Dy10 Sb2 Pt4\n1.0\n-3.871062 3.871062 6.840535\n3.871062 -3.871062 6.840535\n3.871062 3.871062 -6.840535\nDy Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.796337 0.296337 0.815861 Dy\n0.203663 0.703663 0.184139 Dy\n0.480476 0.980476 0.184139 Dy\n0.296337 0.480476 0.500000 Dy\n0.019524 0.203663 0.500000 Dy\n0.519524 0.019524 0.815861 Dy\n0.703663 0.519524 0.500000 Dy\n0.980476 0.796337 0.500000 Dy\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.137687 0.637687 0.775375 Pt\n0.862313 0.362313 0.224625 Pt\n0.637687 0.862313 0.500000 Pt\n0.362313 0.137687 0.500000 Pt\n",
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"elements": [
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"Pt"
],
"chemical_system": "Dy-Pt-Sb",
"density": 10.727465632064453,
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"volume": 410.0249789335686,
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"formula_full": "Dy10 Sb2 Pt4",
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"spacegroup": 140
}
]
}