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{
"id": "jvasp-34725",
"created_at": "2022-09-04T14:38:18.263296Z",
"updated_at": "2022-09-04T14:38:18.263308Z",
"structure_string": "Al8 Bi4 S16\n1.0\n7.549426 -0.000000 -0.000000\n0.000000 7.549426 0.000000\n0.000000 0.000000 12.003660\nAl Bi S\n8 4 16\ndirect\n0.500000 0.000000 0.750000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.250000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.250000 Al\n0.000000 0.500000 0.750000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.132084 Bi\n0.000000 0.000000 0.367916 Bi\n0.500000 0.500000 0.867916 Bi\n0.000000 0.000000 0.632084 Bi\n0.663621 0.842183 0.124888 S\n0.657818 0.163621 0.375112 S\n0.842183 0.663621 0.875112 S\n0.157818 0.336380 0.875112 S\n0.657818 0.836380 0.624888 S\n0.163621 0.657818 0.624888 S\n0.157818 0.663621 0.124888 S\n0.163621 0.342182 0.375112 S\n0.663621 0.157818 0.875112 S\n0.836380 0.657818 0.375112 S\n0.342182 0.163621 0.624888 S\n0.842183 0.336380 0.124888 S\n0.336380 0.157818 0.124888 S\n0.336380 0.842183 0.875112 S\n0.342182 0.836380 0.375112 S\n0.836380 0.342182 0.624888 S\n",
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{
"id": "jvasp-110304",
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"structure_string": "Mn4 Ni2 N4\n1.0\n2.839083 -0.000000 0.000000\n0.000000 2.839119 0.000000\n-0.000000 -0.000000 11.603429\nMn Ni N\n4 2 4\ndirect\n0.250022 0.250000 0.909848 Mn\n0.250022 0.250000 0.590153 Mn\n0.749977 0.750000 0.090152 Mn\n0.749977 0.750000 0.409848 Mn\n0.249852 0.250000 0.250000 Ni\n0.750147 0.750000 0.750000 Ni\n0.249974 0.250000 0.411040 N\n0.249974 0.250000 0.088960 N\n0.750025 0.750000 0.588960 N\n0.750025 0.750000 0.911040 N\n",
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"formula_full": "Mn4 Ni2 N4",
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{
"id": "jvasp-109786",
"created_at": "2022-09-04T14:38:18.253345Z",
"updated_at": "2022-09-04T14:38:18.253359Z",
"structure_string": "Ba1 Nd1 Mn1 Co1 O5\n1.0\n3.900436 -0.000000 0.000000\n0.000000 3.900436 0.000000\n-0.000000 -0.000000 7.712247\nBa Nd Mn Co O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.986652 Ba\n0.000000 0.000000 0.505047 Nd\n0.500001 0.500001 0.263879 Mn\n0.500001 0.500001 0.706767 Co\n0.500001 0.000000 0.702807 O\n-0.000000 0.500001 0.702807 O\n0.500001 0.000000 0.303432 O\n-0.000000 0.500001 0.303432 O\n0.500001 0.500001 0.025178 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 6.728760195720384,
"density_atomic": 0.07670704749090546,
"volume": 117.3295061456649,
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"formula_full": "Ba1 Nd1 Mn1 Co1 O5",
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"formula_anonymous": "ABCDE5",
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"spacegroup": 99
},
{
"id": "jvasp-110175",
"created_at": "2022-09-04T14:38:18.251351Z",
"updated_at": "2022-09-04T14:38:18.251380Z",
"structure_string": "Sm2 Ge2 Pd2\n1.0\n4.464269 0.010875 3.540284\n2.272865 3.842382 3.540284\n-0.002581 -0.001476 7.232571\nSm Ge Pd\n2 2 2\ndirect\n0.544519 0.544517 0.694447 Sm\n0.455483 0.455482 0.305551 Sm\n0.841356 0.841356 0.100997 Ge\n0.158645 0.158644 0.899001 Ge\n0.178070 0.178070 0.276686 Pd\n0.821931 0.821930 0.723312 Pd\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.827726342912062,
"density_atomic": 0.04841401005963334,
"volume": 123.93106856072397,
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"formula_full": "Sm2 Ge2 Pd2",
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"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-24270",
"created_at": "2022-09-04T14:38:18.232750Z",
"updated_at": "2022-09-04T14:38:18.232764Z",
"structure_string": "Nd6 Si4 S16 Br2\n1.0\n7.720234 0.000000 0.000000\n-3.860117 7.781208 -1.077487\n0.000000 -0.040573 10.936870\nNd Si S Br\n6 4 16 2\ndirect\n0.316867 0.391602 0.183116 Nd\n0.074733 0.391602 0.683116 Nd\n0.925266 0.608399 0.316883 Nd\n0.384802 0.000000 0.750000 Nd\n0.683132 0.608399 0.816883 Nd\n0.615198 0.000000 0.250000 Nd\n0.624578 0.318505 0.527471 Si\n0.306074 0.681496 0.972528 Si\n0.693926 0.318505 0.027471 Si\n0.375422 0.681496 0.472528 Si\n0.743168 0.294427 0.836437 S\n0.256832 0.705573 0.163562 S\n0.855110 0.568766 0.585002 S\n0.104625 0.709941 0.856649 S\n0.405663 0.130982 0.042967 S\n0.713655 0.568765 0.085002 S\n0.144890 0.431235 0.414998 S\n0.551258 0.294427 0.336437 S\n0.274682 0.869019 0.457033 S\n0.448741 0.705574 0.663562 S\n0.286345 0.431235 0.914998 S\n0.725317 0.130982 0.542967 S\n0.605315 0.709941 0.356648 S\n0.594337 0.869019 0.957033 S\n0.895374 0.290060 0.143351 S\n0.394685 0.290060 0.643351 S\n0.990226 0.000000 0.750000 Br\n0.009774 0.000000 0.250000 Br\n",
"nsites": 28,
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"elements": [
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"Si",
"S",
"Br"
],
"chemical_system": "Br-Nd-S-Si",
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"density_atomic": 0.042639357001213976,
"volume": 656.6703151551469,
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"formula_full": "Nd6 Si4 S16 Br2",
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{
"id": "jvasp-108978",
"created_at": "2022-09-04T14:38:18.232252Z",
"updated_at": "2022-09-04T14:38:18.232282Z",
"structure_string": "K2 Li1 Tl1 F6\n1.0\n5.142201 -0.000000 2.968851\n1.714067 4.848113 2.968851\n-0.000000 -0.000000 5.937702\nK Li Tl F\n2 1 1 6\ndirect\n0.750000 0.749999 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tl\n0.740497 0.259503 0.259503 F\n0.259504 0.259503 0.740496 F\n0.259504 0.740496 0.740496 F\n0.259504 0.740496 0.259503 F\n0.740497 0.259503 0.740496 F\n0.740497 0.740496 0.259503 F\n",
"nsites": 10,
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"elements": [
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"Li",
"Tl",
"F"
],
"chemical_system": "F-K-Li-Tl",
"density": 4.526522042535084,
"density_atomic": 0.0675553611652172,
"volume": 148.0267417347298,
"volume_molar": 8.914378749707094,
"formula_full": "K2 Li1 Tl1 F6",
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{
"id": "jvasp-20498",
"created_at": "2022-09-04T14:38:18.231026Z",
"updated_at": "2022-09-04T14:38:18.231045Z",
"structure_string": "Mn1 Pd1\n1.0\n2.987902 0.000000 0.000000\n0.000000 2.987902 0.000000\n-0.000000 -0.000000 2.987902\nMn Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Pd\n",
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"volume": 26.674669483753313,
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"formula_full": "Mn1 Pd1",
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"spacegroup": 221
},
{
"id": "jvasp-109204",
"created_at": "2022-09-04T14:38:18.230329Z",
"updated_at": "2022-09-04T14:38:18.230359Z",
"structure_string": "Ba1 Bi1 O3\n1.0\n4.413073 0.003002 -0.002671\n-0.002675 4.413073 -0.002671\n0.002999 0.003002 4.413072\nBa Bi O\n1 1 3\ndirect\n0.499999 0.499999 0.500000 Ba\n0.000000 0.000000 0.000000 Bi\n-0.000069 0.500000 0.000069 O\n0.500000 0.000068 -0.000069 O\n0.000069 -0.000069 0.500000 O\n",
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],
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"formula_full": "Ba1 Bi1 O3",
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{
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"created_at": "2022-09-04T14:38:18.230049Z",
"updated_at": "2022-09-04T14:38:18.230081Z",
"structure_string": "Ta1 N1\n1.0\n1.476810 -2.557909 0.000000\n1.476810 2.557909 -0.000000\n0.000000 0.000000 2.903292\nTa N\n1 1\ndirect\n0.333333 0.666667 0.500000 Ta\n0.000000 0.000000 0.000000 N\n",
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},
{
"id": "jvasp-59044",
"created_at": "2022-09-04T14:38:18.226974Z",
"updated_at": "2022-09-04T14:38:18.226999Z",
"structure_string": "Ca4 Nb8 O16\n1.0\n5.114132 -0.000000 0.000000\n-0.000000 5.907895 0.000000\n0.000000 0.000000 11.958302\nCa Nb O\n4 8 16\ndirect\n0.309460 0.250000 0.996197 Ca\n0.309460 0.749999 0.503802 Ca\n0.690540 0.749999 0.003802 Ca\n0.690540 0.250000 0.496197 Ca\n0.844185 0.000000 0.250000 Nb\n0.155815 0.500000 0.750000 Nb\n0.844185 0.500000 0.250000 Nb\n0.155815 0.000000 0.750000 Nb\n0.659209 0.250000 0.753877 Nb\n0.340791 0.250000 0.253877 Nb\n0.340791 0.749999 0.246123 Nb\n0.659209 0.749999 0.746123 Nb\n0.006401 0.749999 0.138813 O\n0.014155 0.250000 0.142382 O\n0.014155 0.749999 0.357618 O\n0.993599 0.749999 0.638813 O\n0.993599 0.250000 0.861186 O\n0.006401 0.250000 0.361187 O\n0.507787 0.995358 0.363177 O\n0.507787 0.504641 0.363177 O\n0.492212 0.495359 0.636823 O\n0.492212 0.504641 0.863177 O\n0.492212 0.004641 0.636823 O\n0.492212 0.995358 0.863177 O\n0.985845 0.250000 0.642382 O\n0.507787 0.495359 0.136823 O\n0.507787 0.004641 0.136823 O\n0.985845 0.749999 0.857618 O\n",
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"density": 5.329244524034999,
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"formula_full": "Ca4 Nb8 O16",
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{
"id": "jvasp-12087",
"created_at": "2022-09-04T14:38:18.225876Z",
"updated_at": "2022-09-04T14:38:18.225885Z",
"structure_string": "Nb6 Br16\n1.0\n6.875342 -0.006956 11.823066\n3.182436 6.094462 11.823066\n-0.011493 -0.006956 13.676808\nNb Br\n6 16\ndirect\n0.550567 0.145504 0.550567 Nb\n0.145505 0.550565 0.550566 Nb\n0.854496 0.449433 0.449435 Nb\n0.449435 0.854495 0.449434 Nb\n0.449435 0.449433 0.854496 Nb\n0.550567 0.550565 0.145505 Nb\n0.627709 0.118238 0.118239 Br\n0.372293 0.881760 0.881762 Br\n0.881762 0.881760 0.372292 Br\n0.881762 0.372290 0.881762 Br\n0.706139 0.706137 0.205713 Br\n0.635564 0.635562 0.635564 Br\n0.794288 0.293861 0.293863 Br\n0.293863 0.293861 0.794288 Br\n0.293863 0.794287 0.293862 Br\n0.118239 0.627708 0.118239 Br\n0.118239 0.118238 0.627709 Br\n0.214678 0.214678 0.214678 Br\n0.785323 0.785321 0.785323 Br\n0.364437 0.364436 0.364437 Br\n0.205714 0.706137 0.706138 Br\n0.706139 0.205712 0.706139 Br\n",
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"density": 5.306371990336568,
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"formula_full": "Nb6 Br16",
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},
{
"id": "jvasp-46834",
"created_at": "2022-09-04T14:38:18.221548Z",
"updated_at": "2022-09-04T14:38:18.221563Z",
"structure_string": "Mg3 Mn4 O7\n1.0\n-3.079480 -0.000015 -0.000729\n-0.000066 -4.306985 -0.000100\n1.537126 2.153335 10.847669\nMg Mn O\n3 4 7\ndirect\n0.712556 0.716439 0.429219 Mg\n0.570919 0.574751 0.145808 Mg\n0.854096 0.858184 0.712631 Mg\n0.997980 0.001907 0.000108 Mn\n0.141339 0.145155 0.286646 Mn\n0.283746 0.287743 0.571793 Mn\n0.426972 0.431034 0.858332 Mn\n0.142812 0.646649 0.289628 O\n0.282262 0.786256 0.568810 O\n0.420417 0.924495 0.845256 O\n0.004567 0.508443 0.013184 O\n0.712559 0.216449 0.429219 O\n0.571164 0.074979 0.146282 O\n0.853850 0.357940 0.712157 O\n",
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"elements": [
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],
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"density": 4.670592426859537,
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"volume": 143.87011875249266,
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"formula_full": "Mg3 Mn4 O7",
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"formula_anonymous": "A3B4C7",
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"spacegroup": 71
}
]
}