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{
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{
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{
"id": "mp-3041",
"created_at": "2022-09-04T14:46:27.805181Z",
"structure_string": "Er4 Cd2 S8\n1.0\n0.000000 5.613509 5.613509\n5.613509 0.000000 5.613509\n5.613509 5.613509 0.000000\nEr Cd S\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Er\n0.125000 0.125000 0.125000 Er\n0.125000 0.625000 0.125000 Er\n0.125000 0.125000 0.625000 Er\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.367019 0.367019 0.367019 S\n0.351057 0.882981 0.882981 S\n0.882981 0.882981 0.351057 S\n0.882981 0.351057 0.882981 S\n0.367019 0.367019 0.898943 S\n0.367019 0.898943 0.367019 S\n0.882981 0.882981 0.882981 S\n0.898943 0.367019 0.367019 S\n",
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"formula_full": "Er4 Cd2 S8",
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{
"id": "mp-581857",
"created_at": "2022-09-04T14:46:28.430322Z",
"structure_string": "K4 Bi4 F16\n1.0\n0.000000 5.922546 5.922546\n5.922546 0.000000 5.922546\n5.922546 5.922546 0.000000\nK Bi F\n4 4 16\ndirect\n0.625000 0.625000 0.625000 K\n0.625000 0.125000 0.625000 K\n0.125000 0.625000 0.625000 K\n0.625000 0.625000 0.125000 K\n0.125000 0.125000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.625000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.500000 0.500000 0.500000 F\n0.781797 0.218203 0.218203 F\n0.468203 0.031797 0.468203 F\n0.468203 0.031797 0.031797 F\n0.468203 0.468203 0.031797 F\n0.250000 0.250000 0.250000 F\n0.781797 0.218203 0.781797 F\n0.750000 0.750000 0.750000 F\n0.218203 0.218203 0.781797 F\n0.031797 0.468203 0.468203 F\n0.218203 0.781797 0.218203 F\n0.781797 0.781797 0.218203 F\n0.031797 0.468203 0.031797 F\n0.000000 0.000000 0.000000 F\n0.218203 0.781797 0.781797 F\n0.031797 0.031797 0.468203 F\n",
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"formula_full": "K4 Bi4 F16",
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{
"id": "mp-1200887",
"created_at": "2022-09-04T14:46:28.536384Z",
"structure_string": "Li4 Eu8 C4 I12 N8\n1.0\n0.000000 7.637080 7.637080\n7.637080 0.000000 7.637080\n7.637080 7.637080 0.000000\nLi Eu C I N\n4 8 4 12 8\ndirect\n0.625000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.125000 0.125000 0.125000 Li\n0.775294 0.408235 0.408235 Eu\n0.408235 0.775294 0.408235 Eu\n0.408235 0.408235 0.775294 Eu\n0.408235 0.408235 0.408235 Eu\n0.474706 0.841765 0.841765 Eu\n0.841765 0.474706 0.841765 Eu\n0.841765 0.841765 0.474706 Eu\n0.841765 0.841765 0.841765 Eu\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.625000 0.625000 0.625000 C\n0.800291 0.800291 0.199709 I\n0.199709 0.199709 0.800291 I\n0.800291 0.199709 0.800291 I\n0.199709 0.800291 0.199709 I\n0.199709 0.800291 0.800291 I\n0.800291 0.199709 0.199709 I\n0.449709 0.449709 0.050291 I\n0.050291 0.050291 0.449709 I\n0.449709 0.050291 0.449709 I\n0.050291 0.449709 0.050291 I\n0.050291 0.449709 0.449709 I\n0.449709 0.050291 0.050291 I\n0.265682 0.578106 0.578106 N\n0.578106 0.265682 0.578106 N\n0.578106 0.578106 0.265682 N\n0.578106 0.578106 0.578106 N\n0.984318 0.671894 0.671894 N\n0.671894 0.984318 0.671894 N\n0.671894 0.671894 0.984318 N\n0.671894 0.671894 0.671894 N\n",
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"elements": [
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"volume": 890.8652434083818,
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"formula_full": "Li4 Eu8 C4 I12 N8",
"formula_reduced": "LiEu2CI3N2",
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"energy": -262.04196602,
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{
"id": "mp-1208452",
"created_at": "2022-09-04T14:46:28.530206Z",
"structure_string": "Tb8 Pt2\n1.0\n-5.492499 -5.492499 0.000000\n-5.492499 0.000000 -5.492499\n0.000000 -5.492499 -5.492499\nTb Pt\n8 2\ndirect\n0.610034 0.610034 0.610034 Tb\n0.169897 0.610034 0.610034 Tb\n0.610034 0.169897 0.610034 Tb\n0.580103 0.139966 0.139966 Tb\n0.139966 0.139966 0.139966 Tb\n0.610034 0.610034 0.169897 Tb\n0.139966 0.580103 0.139966 Tb\n0.139966 0.139966 0.580103 Tb\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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"density": 8.325838715193557,
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"volume": 331.3904244009454,
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"formula_full": "Tb8 Pt2",
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{
"id": "mp-1147521",
"created_at": "2022-09-04T14:46:28.580733Z",
"structure_string": "Cs2 Co2 O4\n1.0\n-0.000025 4.256169 -4.256170\n0.000050 4.256138 4.256138\n4.256110 0.000029 -4.256116\nCs Co O\n2 2 4\ndirect\n0.500000 0.500000 0.999999 Cs\n0.250000 0.250000 0.500001 Cs\n0.749998 0.749999 0.500002 Co\n0.000003 0.000001 0.999997 Co\n0.871917 0.384248 0.256165 O\n0.871917 0.871918 0.256165 O\n0.871917 0.871918 0.743835 O\n0.384248 0.871917 0.743835 O\n",
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{
"id": "mp-1232129",
"created_at": "2022-09-04T14:46:28.729446Z",
"structure_string": "Er4 Mg2 S8\n1.0\n0.000000 5.560011 5.560011\n5.560011 0.000000 5.560011\n5.560011 5.560011 0.000000\nEr Mg S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Er\n0.125000 0.125000 0.625000 Er\n0.625000 0.125000 0.125000 Er\n0.125000 0.125000 0.125000 Er\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.880094 0.880094 0.880094 S\n0.359718 0.880094 0.880094 S\n0.880094 0.359718 0.880094 S\n0.880094 0.880094 0.359718 S\n0.369906 0.369906 0.890282 S\n0.369906 0.890282 0.369906 S\n0.890282 0.369906 0.369906 S\n0.369906 0.369906 0.369906 S\n",
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{
"id": "mp-569782",
"created_at": "2022-09-04T14:46:29.923262Z",
"structure_string": "Sr8 Li4 C4 Br12 N8\n1.0\n0.000000 7.381141 7.381141\n7.381141 0.000000 7.381141\n7.381141 7.381141 0.000000\nSr Li C Br N\n8 4 4 12 8\ndirect\n0.789159 0.403614 0.403614 Sr\n0.460841 0.846386 0.846386 Sr\n0.846386 0.846386 0.846386 Sr\n0.403614 0.403614 0.789159 Sr\n0.846386 0.846386 0.460841 Sr\n0.846386 0.460841 0.846386 Sr\n0.403614 0.403614 0.403614 Sr\n0.403614 0.789159 0.403614 Sr\n0.125000 0.125000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.625000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.625000 0.625000 0.625000 C\n0.054055 0.445945 0.445945 Br\n0.804055 0.195945 0.195945 Br\n0.445945 0.054055 0.054055 Br\n0.804055 0.804055 0.195945 Br\n0.054055 0.445945 0.054055 Br\n0.445945 0.054055 0.445945 Br\n0.195945 0.804055 0.804055 Br\n0.195945 0.195945 0.804055 Br\n0.804055 0.195945 0.804055 Br\n0.445945 0.445945 0.054055 Br\n0.195945 0.804055 0.195945 Br\n0.054055 0.054055 0.445945 Br\n0.269840 0.576720 0.576720 N\n0.673280 0.673280 0.980160 N\n0.673280 0.980160 0.673280 N\n0.576720 0.576720 0.576720 N\n0.576720 0.269840 0.576720 N\n0.980160 0.673280 0.673280 N\n0.576720 0.576720 0.269840 N\n0.673280 0.673280 0.673280 N\n",
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"formula_full": "Sr8 Li4 C4 Br12 N8",
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{
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"structure_string": "Th8 Mg2\n1.0\n-5.729867 -5.729867 0.000000\n-5.729867 0.000000 -5.729867\n0.000000 -5.729867 -5.729867\nTh Mg\n8 2\ndirect\n0.601947 0.601947 0.601947 Th\n0.194159 0.601947 0.601947 Th\n0.601947 0.194159 0.601947 Th\n0.555841 0.148053 0.148053 Th\n0.148053 0.148053 0.148053 Th\n0.601947 0.601947 0.194159 Th\n0.148053 0.555841 0.148053 Th\n0.148053 0.148053 0.555841 Th\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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"structure_string": "Nb16 Co8 C4\n1.0\n0.000000 5.843817 5.843817\n5.843817 0.000000 5.843817\n5.843817 5.843817 0.000000\nNb Co C\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Nb\n0.625000 0.125000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.625000 0.625000 0.625000 Nb\n0.812741 0.812741 0.187259 Nb\n0.187259 0.187259 0.812741 Nb\n0.812741 0.187259 0.812741 Nb\n0.187259 0.812741 0.187259 Nb\n0.187259 0.812741 0.812741 Nb\n0.812741 0.187259 0.187259 Nb\n0.437259 0.437259 0.062741 Nb\n0.062741 0.062741 0.437259 Nb\n0.437259 0.062741 0.437259 Nb\n0.062741 0.437259 0.062741 Nb\n0.062741 0.437259 0.437259 Nb\n0.437259 0.062741 0.062741 Nb\n0.739529 0.420157 0.420157 Co\n0.420157 0.739529 0.420157 Co\n0.420157 0.420157 0.739529 Co\n0.420157 0.420157 0.420157 Co\n0.510471 0.829843 0.829843 Co\n0.829843 0.510471 0.829843 Co\n0.829843 0.829843 0.510471 Co\n0.829843 0.829843 0.829843 Co\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.125000 0.125000 C\n",
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"elements": [
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],
"chemical_system": "C-Co-Nb",
"density": 8.345694216878279,
"density_atomic": 0.0701517021654766,
"volume": 399.13500507731794,
"volume_molar": 8.584454224353298,
"formula_full": "Nb16 Co8 C4",
"formula_reduced": "Nb4Co2C",
"formula_anonymous": "AB2C4",
"energy": -263.03108641,
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"is_stable": null,
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"updated_at": "2021-11-28T01:37:42.116000Z",
"spacegroup": 227
},
{
"id": "mp-1209680",
"created_at": "2022-09-04T14:46:29.225859Z",
"structure_string": "Sm2 Hf2 O28\n1.0\n-5.358499 -5.358499 0.000000\n-5.358499 0.000000 -5.358499\n0.000000 -5.358499 -5.358499\nSm Hf O\n2 2 28\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Hf\n0.250000 0.250000 0.250000 Hf\n0.875000 0.875000 0.875000 O\n0.375000 0.875000 0.875000 O\n0.875000 0.375000 0.875000 O\n0.875000 0.875000 0.375000 O\n0.519236 0.519236 0.179119 O\n0.782409 0.179119 0.519236 O\n0.179119 0.782409 0.519236 O\n0.519236 0.179119 0.519236 O\n0.967591 0.230764 0.570881 O\n0.230764 0.230764 0.570881 O\n0.519236 0.519236 0.782409 O\n0.179119 0.519236 0.782409 O\n0.230764 0.570881 0.230764 O\n0.967591 0.570881 0.230764 O\n0.782409 0.519236 0.179119 O\n0.230764 0.967591 0.230764 O\n0.570881 0.967591 0.230764 O\n0.519236 0.782409 0.519236 O\n0.570881 0.230764 0.967591 O\n0.230764 0.230764 0.967591 O\n0.179119 0.519236 0.519236 O\n0.519236 0.179119 0.782409 O\n0.782409 0.519236 0.519236 O\n0.519236 0.782409 0.179119 O\n0.230764 0.570881 0.967591 O\n0.570881 0.230764 0.230764 O\n0.230764 0.967591 0.570881 O\n0.967591 0.230764 0.230764 O\n",
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"elements": [
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],
"chemical_system": "Hf-O-Sm",
"density": 5.9665096953554375,
"density_atomic": 0.10398974677376581,
"volume": 307.72264567214864,
"volume_molar": 5.791090897741513,
"formula_full": "Sm2 Hf2 O28",
"formula_reduced": "SmHfO14",
"formula_anonymous": "ABC14",
"energy": -186.48178921,
"energy_per_atom": -5.8275559128125,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.578000Z",
"spacegroup": 227
}
]
}