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{
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{
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"formula_full": "Nd6 Al24 Ru8",
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{
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{
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{
"id": "mp-1215420",
"created_at": "2022-09-04T14:46:54.340586Z",
"structure_string": "Zr3 Ta1 Fe8\n1.0\n8.186331 -2.465597 0.000000\n8.186331 2.465597 0.000000\n7.443731 0.000000 4.205478\nZr Ta Fe\n3 1 8\ndirect\n0.625023 0.625023 0.625023 Zr\n0.000933 0.000933 0.000933 Zr\n0.499106 0.499106 0.499106 Zr\n0.124947 0.124947 0.124947 Ta\n0.563602 0.064102 0.563602 Fe\n0.061983 0.559923 0.061983 Fe\n0.064102 0.563602 0.563602 Fe\n0.559923 0.061983 0.061983 Fe\n0.812277 0.812277 0.812277 Fe\n0.312519 0.312519 0.312519 Fe\n0.563602 0.563602 0.064102 Fe\n0.061983 0.061983 0.559923 Fe\n",
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{
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"structure_string": "La1 Mg1 Ag2\n1.0\n0.000000 3.636952 3.636952\n3.636952 0.000000 3.636952\n3.636952 3.636952 0.000000\nLa Mg Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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{
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"structure_string": "Rb4 Y4 Se8 O24\n1.0\n5.861685 0.000000 0.000000\n0.000000 8.950314 0.000000\n0.000000 0.000000 14.027840\nRb Y Se O\n4 4 8 24\ndirect\n0.250000 0.991809 0.626847 Rb\n0.250000 0.508191 0.126847 Rb\n0.750000 0.008191 0.373153 Rb\n0.750000 0.491809 0.873153 Rb\n0.250000 0.810849 0.899119 Y\n0.250000 0.689151 0.399119 Y\n0.750000 0.189151 0.100881 Y\n0.750000 0.310849 0.600881 Y\n0.750000 0.017633 0.797475 Se\n0.750000 0.482367 0.297475 Se\n0.250000 0.982367 0.202525 Se\n0.250000 0.517633 0.702525 Se\n0.750000 0.714851 0.561879 Se\n0.750000 0.785149 0.061879 Se\n0.250000 0.285149 0.438121 Se\n0.250000 0.214851 0.938121 Se\n0.979484 0.897120 0.795314 O\n0.520516 0.602880 0.295314 O\n0.479484 0.102880 0.204686 O\n0.020516 0.397120 0.704686 O\n0.020516 0.102880 0.204686 O\n0.479484 0.397120 0.704686 O\n0.520516 0.897120 0.795314 O\n0.979484 0.602880 0.295314 O\n0.750000 0.084844 0.681315 O\n0.750000 0.415156 0.181315 O\n0.250000 0.915156 0.318685 O\n0.250000 0.584844 0.818685 O\n0.979956 0.787802 0.499919 O\n0.520044 0.712198 0.999919 O\n0.479956 0.212198 0.500081 O\n0.020044 0.287802 0.000081 O\n0.020044 0.212198 0.500081 O\n0.479956 0.287802 0.000081 O\n0.520044 0.787802 0.499919 O\n0.979956 0.712198 0.999919 O\n0.750000 0.532216 0.526045 O\n0.750000 0.967784 0.026045 O\n0.250000 0.467784 0.473955 O\n0.250000 0.032216 0.973955 O\n",
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{
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"structure_string": "K6 Pr2 P4 O16\n1.0\n5.722903 0.000000 0.000000\n0.000000 7.567973 0.000000\n0.000000 0.150932 9.676282\nK Pr P O\n6 2 4 16\ndirect\n0.250000 0.204053 0.917026 K\n0.750000 0.795947 0.082974 K\n0.250000 0.638859 0.593980 K\n0.750000 0.361141 0.406020 K\n0.250000 0.492397 0.190893 K\n0.750000 0.507603 0.809107 K\n0.250000 0.993222 0.292471 Pr\n0.750000 0.006778 0.707529 Pr\n0.250000 0.198124 0.574295 P\n0.750000 0.801876 0.425705 P\n0.750000 0.235240 0.085623 P\n0.250000 0.764760 0.914377 P\n0.250000 0.994770 0.555401 O\n0.750000 0.005230 0.444599 O\n0.250000 0.283585 0.426180 O\n0.750000 0.716415 0.573820 O\n0.027413 0.255423 0.654658 O\n0.527413 0.744577 0.345342 O\n0.972587 0.744577 0.345342 O\n0.472587 0.255423 0.654658 O\n0.972042 0.156213 0.157957 O\n0.472042 0.843787 0.842043 O\n0.027958 0.843787 0.842043 O\n0.527958 0.156213 0.157957 O\n0.750000 0.180342 0.930739 O\n0.250000 0.819658 0.069261 O\n0.750000 0.437101 0.099743 O\n0.250000 0.562899 0.900257 O\n",
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{
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{
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"spacegroup": 38
},
{
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"created_at": "2022-09-04T14:46:54.369415Z",
"structure_string": "Sr2 Cu3 O5\n1.0\n1.972447 -9.793665 0.000000\n1.972447 9.793665 0.000000\n0.000000 0.000000 3.510316\nSr Cu O\n2 3 5\ndirect\n0.399020 0.600980 0.500000 Sr\n0.600980 0.399020 0.500000 Sr\n0.800951 0.199049 0.000000 Cu\n0.199049 0.800951 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.296884 0.703116 0.000000 O\n0.703116 0.296884 0.000000 O\n0.101630 0.898370 0.000000 O\n0.898370 0.101630 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cu-O-Sr",
"density": 5.459280681536204,
"density_atomic": 0.07373491836035027,
"volume": 135.62095439136382,
"volume_molar": 8.167284773503331,
"formula_full": "Sr2 Cu3 O5",
"formula_reduced": "Sr2Cu3O5",
"formula_anonymous": "A2B3C5",
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{
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"created_at": "2022-09-04T14:46:54.375046Z",
"structure_string": "Ce12 As8 Cl4 O28\n1.0\n12.916963 0.000000 0.000000\n0.000000 12.916963 0.000000\n0.000000 0.000000 5.621044\nCe As Cl O\n12 8 4 28\ndirect\n0.772104 0.227896 0.500876 Ce\n0.227896 0.772104 0.500876 Ce\n0.727896 0.727896 0.000876 Ce\n0.272104 0.272104 0.000876 Ce\n0.636389 0.947087 0.528741 Ce\n0.363611 0.052913 0.528741 Ce\n0.863611 0.447087 0.028741 Ce\n0.136389 0.552913 0.028741 Ce\n0.052913 0.363611 0.528741 Ce\n0.947087 0.636389 0.528741 Ce\n0.447087 0.863611 0.028741 Ce\n0.552913 0.136389 0.028741 Ce\n0.482128 0.294343 0.497436 As\n0.517872 0.705657 0.497436 As\n0.017872 0.794343 0.997436 As\n0.982128 0.205657 0.997436 As\n0.705657 0.517872 0.497436 As\n0.294343 0.482128 0.497436 As\n0.794343 0.017872 0.997436 As\n0.205657 0.982128 0.997436 As\n0.664953 0.335047 0.962884 Cl\n0.335047 0.664953 0.962884 Cl\n0.835047 0.835047 0.462884 Cl\n0.164953 0.164953 0.462884 Cl\n0.500000 0.000000 0.771632 O\n0.000000 0.500000 0.271632 O\n0.000000 0.500000 0.771632 O\n0.500000 0.000000 0.271632 O\n0.592608 0.212227 0.459186 O\n0.407392 0.787773 0.459186 O\n0.907392 0.712227 0.959186 O\n0.092608 0.287773 0.959186 O\n0.787773 0.407392 0.459186 O\n0.212227 0.592608 0.459186 O\n0.712227 0.907392 0.959186 O\n0.287773 0.092608 0.959186 O\n0.423396 0.224965 0.745678 O\n0.576604 0.775035 0.745678 O\n0.076604 0.724965 0.245678 O\n0.923396 0.275035 0.245678 O\n0.775035 0.576604 0.745678 O\n0.224965 0.423396 0.745678 O\n0.724965 0.076604 0.245678 O\n0.275035 0.923396 0.245678 O\n0.590364 0.777040 0.268969 O\n0.409636 0.222960 0.268969 O\n0.909636 0.277040 0.768969 O\n0.090364 0.722960 0.768969 O\n0.222960 0.409636 0.268969 O\n0.777040 0.590364 0.268969 O\n0.277040 0.909636 0.768969 O\n0.722960 0.090364 0.768969 O\n",
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"elements": [
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"density_atomic": 0.05544540085622957,
"volume": 937.8595735079357,
"volume_molar": 10.8613891630353,
"formula_full": "Ce12 As8 Cl4 O28",
"formula_reduced": "Ce3As2ClO7",
"formula_anonymous": "AB2C3D7",
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"updated_at": "2021-11-28T01:37:44.409000Z",
"spacegroup": 102
}
]
}