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{
"id": "mp-1518423",
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{
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"formula_full": "Ba1 Ca1 Sn1 W1 O6",
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"updated_at": "2021-11-28T01:34:34.410000Z",
"spacegroup": 216
},
{
"id": "mp-1518393",
"created_at": "2022-09-04T14:46:32.383699Z",
"structure_string": "Ba4 Ca4 Sn4 W4 O24\n1.0\n8.409062 0.000000 0.000000\n0.000000 8.490067 0.000000\n0.000000 0.000000 8.412622\nBa Ca Sn W O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.750058 0.744952 0.754254 Ca\n0.249942 0.255048 0.754254 Ca\n0.249942 0.744952 0.245747 Ca\n0.750058 0.255048 0.245747 Ca\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.500000 -0.000000 Sn\n0.246863 0.255132 0.248266 W\n0.753137 0.744868 0.248266 W\n0.753137 0.255132 0.751734 W\n0.246863 0.744868 0.751734 W\n0.020633 0.214981 0.271546 O\n0.979367 0.785019 0.271546 O\n0.979367 0.214981 0.728454 O\n0.020633 0.785019 0.728454 O\n0.284926 0.026413 0.210361 O\n0.284926 0.973587 0.789639 O\n0.715074 0.973587 0.210361 O\n0.715074 0.026413 0.789639 O\n0.208492 0.290803 0.021056 O\n0.791508 0.290803 0.978944 O\n0.208492 0.709197 0.978944 O\n0.791508 0.709197 0.021056 O\n0.476085 0.294528 0.214823 O\n0.523915 0.705472 0.214823 O\n0.523915 0.294528 0.785177 O\n0.476085 0.705472 0.785177 O\n0.213230 0.479504 0.292331 O\n0.213230 0.520496 0.707669 O\n0.786770 0.520496 0.292331 O\n0.786770 0.479504 0.707669 O\n0.279608 0.223727 0.476364 O\n0.720392 0.223727 0.523636 O\n0.279608 0.776273 0.523636 O\n0.720392 0.776273 0.476364 O\n",
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"formula_full": "Ba4 Ca4 Sn4 W4 O24",
"formula_reduced": "BaCaSnWO6",
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"spacegroup": 16
},
{
"id": "mp-1523289",
"created_at": "2022-09-04T14:47:26.795656Z",
"structure_string": "Ba1 Ca1 Sn4 O12\n1.0\n0.000000 4.105333 4.109013\n0.000000 -4.105333 4.109013\n8.172615 0.000000 0.000000\nBa Ca Sn O\n1 1 4 12\ndirect\n0.513751 0.513751 -0.000000 Ba\n0.979155 0.979155 0.500000 Ca\n0.491912 0.005204 0.745964 Sn\n0.491912 0.005204 0.254036 Sn\n0.005204 0.491912 0.254036 Sn\n0.005204 0.491912 0.745964 Sn\n0.728294 0.271456 0.746321 O\n0.271456 0.728294 0.746321 O\n0.271456 0.728294 0.253679 O\n0.728294 0.271456 0.253679 O\n0.770255 0.770255 0.756920 O\n0.210111 0.210111 0.700014 O\n0.210111 0.210111 0.299986 O\n0.770255 0.770255 0.243080 O\n0.482052 0.019589 -0.000000 O\n0.567738 0.984650 0.500000 O\n0.019589 0.482052 -0.000000 O\n0.984650 0.567738 0.500000 O\n",
"nsites": 18,
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"elements": [
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"volume": 275.7255055004808,
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"formula_full": "Ba1 Ca1 Sn4 O12",
"formula_reduced": "BaCa(SnO3)4",
"formula_anonymous": "ABC4D12",
"energy": -113.39144185,
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"updated_at": "2021-11-28T01:38:11.111000Z",
"spacegroup": 38
},
{
"id": "mp-1047389",
"created_at": "2022-09-04T14:40:53.515995Z",
"structure_string": "Ba1 Ca1 Sn4 O8\n1.0\n3.062873 -5.305052 0.000000\n3.062873 5.305052 0.000000\n0.000000 0.000000 7.062891\nBa Ca Sn O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.714356 Sn\n0.666667 0.333333 0.714356 Sn\n0.333333 0.666667 0.285644 Sn\n0.666667 0.333333 0.285644 Sn\n0.305352 0.305352 0.708421 O\n0.694648 0.000000 0.708421 O\n0.000000 0.694648 0.708421 O\n0.694648 0.694648 0.291579 O\n0.000000 0.305352 0.291579 O\n0.305352 0.000000 0.291579 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"volume": 229.5256015321614,
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"formula_full": "Ba1 Ca1 Sn4 O8",
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{
"id": "mp-1041385",
"created_at": "2022-09-04T14:47:42.177836Z",
"structure_string": "Ba4 Ca4 Sn4 F28\n1.0\n10.799827 0.000000 0.000000\n0.000000 5.915307 0.000000\n0.000000 0.290106 9.947903\nBa Ca Sn F\n4 4 4 28\ndirect\n0.320122 0.731591 0.502414 Ba\n0.820122 0.268409 0.997586 Ba\n0.679878 0.268409 0.497586 Ba\n0.179878 0.731591 0.002414 Ba\n0.415452 0.287522 0.818374 Ca\n0.915452 0.712478 0.681626 Ca\n0.084548 0.287522 0.318374 Ca\n0.584548 0.712478 0.181626 Ca\n0.607740 0.780697 0.793179 Sn\n0.392260 0.219303 0.206821 Sn\n0.892260 0.780697 0.293179 Sn\n0.107740 0.219303 0.706821 Sn\n0.415792 0.906631 0.106533 F\n0.051327 0.645001 0.398911 F\n0.741089 0.493304 0.748991 F\n0.258911 0.506696 0.251009 F\n0.492739 0.008645 0.357337 F\n0.792639 0.717676 0.484868 F\n0.770043 0.980517 0.726227 F\n0.992739 0.991355 0.142663 F\n0.448673 0.645001 0.898911 F\n0.241089 0.506696 0.751009 F\n0.084208 0.906631 0.606533 F\n0.584208 0.093369 0.893467 F\n0.270043 0.019483 0.773773 F\n0.996384 0.513652 0.858991 F\n0.507261 0.991355 0.642663 F\n0.007261 0.008645 0.857337 F\n0.229957 0.019483 0.273773 F\n0.915792 0.093369 0.393467 F\n0.496384 0.486348 0.641009 F\n0.948673 0.354999 0.601089 F\n0.003616 0.486348 0.141009 F\n0.729957 0.980517 0.226227 F\n0.503616 0.513652 0.358991 F\n0.292639 0.282324 0.015132 F\n0.207361 0.282324 0.515132 F\n0.707361 0.717676 0.984868 F\n0.551327 0.354999 0.101089 F\n0.758911 0.493304 0.248991 F\n",
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{
"id": "mp-583645",
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"structure_string": "Ba8 Ca8 Sn24\n1.0\n4.783710 -8.051767 0.000000\n4.783710 8.051767 0.000000\n0.000000 0.000000 17.423650\nBa Ca Sn\n8 8 24\ndirect\n0.323500 0.323500 0.913958 Ba\n0.716543 0.283457 0.500000 Ba\n0.676500 0.676500 0.086042 Ba\n0.176500 0.176500 0.413958 Ba\n0.283457 0.716543 0.500000 Ba\n0.783457 0.216543 0.000000 Ba\n0.823500 0.823500 0.586042 Ba\n0.216543 0.783457 0.000000 Ba\n0.144137 0.875579 0.228490 Ca\n0.124421 0.855863 0.771510 Ca\n0.355863 0.624421 0.728490 Ca\n0.375579 0.644137 0.271510 Ca\n0.624421 0.355863 0.728490 Ca\n0.644137 0.375579 0.271510 Ca\n0.875579 0.144137 0.228490 Ca\n0.855863 0.124421 0.771510 Ca\n0.066404 0.303201 0.591908 Sn\n0.433596 0.196799 0.091908 Sn\n0.433656 0.433656 0.584993 Sn\n0.488025 0.041245 0.836378 Sn\n0.779746 0.779746 0.280739 Sn\n0.988025 0.541245 0.663622 Sn\n0.541245 0.988025 0.663622 Sn\n0.303201 0.066404 0.591908 Sn\n0.011975 0.458755 0.336378 Sn\n0.511975 0.958755 0.163622 Sn\n0.196799 0.433596 0.091908 Sn\n0.720254 0.720254 0.780739 Sn\n0.566344 0.566344 0.415007 Sn\n0.279746 0.279746 0.219261 Sn\n0.566404 0.803201 0.908092 Sn\n0.803201 0.566404 0.908092 Sn\n0.041245 0.488025 0.836378 Sn\n0.066344 0.066344 0.084993 Sn\n0.458755 0.011975 0.336378 Sn\n0.220254 0.220254 0.719261 Sn\n0.696799 0.933596 0.408092 Sn\n0.958755 0.511975 0.163622 Sn\n0.933596 0.696799 0.408092 Sn\n0.933656 0.933656 0.915007 Sn\n",
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"formula_full": "Ba8 Ca8 Sn24",
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{
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"structure_string": "Ba4 Ca4 Sn4\n1.0\n5.325224 0.000000 0.000000\n0.000000 8.910542 0.000000\n0.000000 0.000000 9.775419\nBa Ca Sn\n4 4 4\ndirect\n0.250000 0.021431 0.181390 Ba\n0.750000 0.978569 0.818610 Ba\n0.250000 0.521431 0.318610 Ba\n0.750000 0.478569 0.681390 Ba\n0.750000 0.855837 0.428657 Ca\n0.250000 0.644163 0.928657 Ca\n0.750000 0.355837 0.071343 Ca\n0.250000 0.144163 0.571343 Ca\n0.250000 0.274894 0.891571 Sn\n0.750000 0.225106 0.391571 Sn\n0.250000 0.774894 0.608429 Sn\n0.750000 0.725106 0.108429 Sn\n",
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{
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"structure_string": "Ba1 Ca1 Sm1 Sb1 O6\n1.0\n0.000000 -4.265113 -4.265113\n4.265113 0.000000 -4.265113\n4.265113 -4.265113 0.000000\nBa Ca Sm Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sb\n0.765610 0.234390 0.234390 O\n0.234390 0.765610 0.765610 O\n0.765610 0.234390 0.765610 O\n0.234390 0.765610 0.234390 O\n0.765610 0.765610 0.234390 O\n0.234390 0.234390 0.765610 O\n",
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{
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},
{
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"formula_full": "Ba2 Ca2 Sm2 Sb2 O12",
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},
{
"id": "mp-1522614",
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"formula_full": "Ba1 Ca1 Sm1 Nb1 O6",
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}
]
}