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{
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{
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{
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"structure_string": "Ba1 Sr6 Fe3 Bi3 O16\n1.0\n3.814822 0.000000 0.000000\n0.000000 3.814822 0.000000\n1.907411 1.907411 31.305377\nBa Sr Fe Bi O\n1 6 3 3 16\ndirect\n0.576878 0.576878 0.846243 Ba\n0.030915 0.030915 0.938170 Sr\n0.970713 0.970713 0.058574 Sr\n0.667739 0.667739 0.664522 Sr\n0.332260 0.332260 0.335480 Sr\n0.727692 0.727692 0.544616 Sr\n0.272135 0.272135 0.455729 Sr\n0.200505 0.200505 0.598990 Fe\n0.799370 0.799370 0.401259 Fe\n0.503275 0.503275 0.993449 Fe\n0.425988 0.425988 0.148025 Bi\n0.122850 0.122850 0.754299 Bi\n0.877410 0.877410 0.245180 Bi\n0.155967 0.155967 0.688066 O\n0.844392 0.844392 0.311216 O\n0.695505 0.195505 0.608990 O\n0.195505 0.695505 0.608990 O\n0.304568 0.804568 0.390865 O\n0.804568 0.304568 0.390865 O\n0.074874 0.074874 0.850252 O\n0.926166 0.926166 0.147668 O\n0.498482 0.998482 0.003037 O\n0.998482 0.498482 0.003037 O\n0.534589 0.534589 0.930822 O\n0.459139 0.459139 0.081722 O\n0.622594 0.622594 0.754812 O\n0.377476 0.377476 0.245048 O\n0.231988 0.231988 0.536025 O\n0.767977 0.767977 0.464047 O\n",
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"elements": [
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],
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"volume": 455.5829844749858,
"volume_molar": 9.46063744954917,
"formula_full": "Ba1 Sr6 Fe3 Bi3 O16",
"formula_reduced": "BaSr6Fe3Bi3O16",
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"spacegroup": 107
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{
"id": "mp-1204560",
"created_at": "2022-09-04T14:42:03.275240Z",
"structure_string": "Rb4 Ce2 N10 O38\n1.0\n4.849231 5.376457 0.000000\n-4.849231 5.376457 0.000000\n0.000000 4.102469 17.670299\nRb Ce N O\n4 2 10 38\ndirect\n0.809659 0.630988 0.980694 Rb\n0.630988 0.809659 0.480694 Rb\n0.399085 0.195701 0.940832 Rb\n0.195701 0.399085 0.440832 Rb\n0.090969 0.913926 0.746617 Ce\n0.913926 0.090969 0.246617 Ce\n0.910169 0.126273 0.905376 N\n0.126273 0.910169 0.405376 N\n0.922937 0.053642 0.579902 N\n0.053642 0.922937 0.079902 N\n0.698268 0.293823 0.749422 N\n0.293823 0.698268 0.249422 N\n0.313449 0.650263 0.647104 N\n0.650263 0.313449 0.147104 N\n0.338044 0.709867 0.864081 N\n0.709867 0.338044 0.364081 N\n0.794129 0.026214 0.888217 O\n0.026214 0.794129 0.388217 O\n0.079569 0.112633 0.873691 O\n0.112633 0.079569 0.373691 O\n0.855937 0.236729 0.952582 O\n0.236729 0.855937 0.452582 O\n0.999399 0.175873 0.605926 O\n0.175873 0.999399 0.105926 O\n0.922038 0.889300 0.617045 O\n0.889300 0.922038 0.117045 O\n0.854187 0.096770 0.519911 O\n0.096770 0.854187 0.019911 O\n0.859835 0.331416 0.755521 O\n0.331416 0.859835 0.255521 O\n0.676856 0.144380 0.726768 O\n0.144380 0.676856 0.226768 O\n0.558281 0.403665 0.767547 O\n0.403665 0.558281 0.267547 O\n0.338246 0.826930 0.635371 O\n0.826930 0.338246 0.135371 O\n0.198655 0.592729 0.705419 O\n0.592729 0.198655 0.205419 O\n0.398029 0.545106 0.603084 O\n0.545106 0.398029 0.103084 O\n0.397773 0.837330 0.810808 O\n0.837330 0.397773 0.310808 O\n0.169139 0.668309 0.867094 O\n0.668309 0.169139 0.367094 O\n0.438118 0.628825 0.911160 O\n0.628825 0.438118 0.411160 O\n0.890565 0.776232 0.778322 O\n0.776232 0.890565 0.278322 O\n0.228634 0.114264 0.717475 O\n0.114264 0.228634 0.217475 O\n0.909065 0.496551 0.567805 O\n0.496551 0.909065 0.067805 O\n0.422028 0.200378 0.563616 O\n0.200378 0.422028 0.063616 O\n",
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"elements": [
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],
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"density": 2.469297660017115,
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"volume": 921.3888311402065,
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"formula_full": "Rb4 Ce2 N10 O38",
"formula_reduced": "Rb2CeN5O19",
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"updated_at": "2021-11-28T01:35:31.586000Z",
"spacegroup": 9
},
{
"id": "mp-568336",
"created_at": "2022-09-04T14:42:03.277532Z",
"structure_string": "Lu4 Si10 Ir6\n1.0\n-2.884473 5.014183 5.674416\n2.884473 -5.014183 5.674416\n2.884473 5.014183 -5.674416\nLu Si Ir\n4 10 6\ndirect\n0.640789 0.368665 0.272124 Lu\n0.359211 0.631335 0.727876 Lu\n0.903459 0.131335 0.772124 Lu\n0.096541 0.868665 0.227876 Lu\n0.274515 0.024515 0.750000 Si\n0.450187 0.106101 0.344086 Si\n0.274515 0.524515 0.250000 Si\n0.000000 0.750000 0.750000 Si\n0.725485 0.475485 0.750000 Si\n0.237984 0.393899 0.844086 Si\n0.549813 0.893899 0.655914 Si\n0.762016 0.606101 0.155914 Si\n0.725485 0.975485 0.250000 Si\n0.000000 0.250000 0.250000 Si\n0.743803 0.859921 0.883882 Ir\n0.023961 0.640079 0.383882 Ir\n0.976039 0.359921 0.616118 Ir\n0.256197 0.140079 0.116118 Ir\n0.500000 0.750000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ir-Lu-Si",
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"volume": 328.2825671971667,
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"formula_full": "Lu4 Si10 Ir6",
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"energy": -143.47930957,
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"updated_at": "2021-11-28T01:35:33.555000Z",
"spacegroup": 72
},
{
"id": "mp-721059",
"created_at": "2022-09-04T14:42:03.280926Z",
"structure_string": "H32 Au4 C8 S8 N16 Cl4 O16\n1.0\n7.289496 0.000000 0.000000\n0.000000 8.457809 0.000000\n0.000000 0.000000 18.127932\nH Au C S N Cl O\n32 4 8 8 16 4 16\ndirect\n0.872582 0.519488 0.092509 H\n0.872582 0.480512 0.407491 H\n0.627418 0.480512 0.592509 H\n0.627418 0.519488 0.907491 H\n0.127418 0.480512 0.907491 H\n0.127418 0.519488 0.592509 H\n0.372582 0.519488 0.407491 H\n0.372582 0.480512 0.092509 H\n0.742399 0.457408 0.167928 H\n0.742399 0.542592 0.332072 H\n0.757601 0.542592 0.667928 H\n0.757601 0.457408 0.832072 H\n0.257601 0.542592 0.832072 H\n0.257601 0.457408 0.667928 H\n0.242399 0.457408 0.332072 H\n0.242399 0.542592 0.167928 H\n0.890765 0.789319 0.064455 H\n0.890765 0.210681 0.435545 H\n0.609235 0.210681 0.564455 H\n0.609235 0.789319 0.935545 H\n0.109235 0.210681 0.935545 H\n0.109235 0.789319 0.564455 H\n0.390765 0.789319 0.435545 H\n0.390765 0.210681 0.064455 H\n0.766513 0.927129 0.116152 H\n0.766513 0.072871 0.383848 H\n0.733487 0.072871 0.616152 H\n0.733487 0.927129 0.883848 H\n0.233487 0.072871 0.883848 H\n0.233487 0.927129 0.616152 H\n0.266513 0.927129 0.383848 H\n0.266513 0.072871 0.116152 H\n0.601706 0.000000 0.250000 Au\n0.898294 0.000000 0.750000 Au\n0.398294 0.000000 0.750000 Au\n0.101706 0.000000 0.250000 Au\n0.740211 0.697247 0.149877 C\n0.740211 0.302753 0.350123 C\n0.759789 0.302753 0.649877 C\n0.759789 0.697247 0.850123 C\n0.259789 0.302753 0.850123 C\n0.259789 0.697247 0.649877 C\n0.240211 0.697247 0.350123 C\n0.240211 0.302753 0.149877 C\n0.593618 0.731920 0.223424 S\n0.593618 0.268080 0.276576 S\n0.906382 0.268080 0.723424 S\n0.906382 0.731920 0.776576 S\n0.406382 0.268080 0.776576 S\n0.406382 0.731920 0.723424 S\n0.093618 0.731920 0.276576 S\n0.093618 0.268080 0.223424 S\n0.788177 0.547504 0.135523 N\n0.788177 0.452496 0.364477 N\n0.711823 0.452496 0.635523 N\n0.711823 0.547504 0.864477 N\n0.211823 0.452496 0.864477 N\n0.211823 0.547504 0.635523 N\n0.288177 0.547504 0.364477 N\n0.288177 0.452496 0.135523 N\n0.803338 0.812612 0.107094 N\n0.803338 0.187388 0.392906 N\n0.696662 0.187388 0.607094 N\n0.696662 0.812612 0.892906 N\n0.196662 0.187388 0.892906 N\n0.196662 0.812612 0.607094 N\n0.303338 0.812612 0.392906 N\n0.303338 0.187388 0.107094 N\n0.750000 0.762765 0.500000 Cl\n0.750000 0.237235 0.000000 Cl\n0.250000 0.237235 0.500000 Cl\n0.250000 0.762765 0.000000 Cl\n0.585800 0.662583 0.506745 O\n0.585800 0.337417 0.993255 O\n0.914200 0.337417 0.006745 O\n0.914200 0.662583 0.493255 O\n0.414200 0.337417 0.493255 O\n0.414200 0.662583 0.006745 O\n0.085800 0.662583 0.993255 O\n0.085800 0.337417 0.506745 O\n0.729282 0.860136 0.434403 O\n0.729282 0.139864 0.065597 O\n0.770718 0.139864 0.934403 O\n0.770718 0.860136 0.565597 O\n0.270718 0.139864 0.565597 O\n0.270718 0.860136 0.934403 O\n0.229282 0.860136 0.065597 O\n0.229282 0.139864 0.434403 O\n",
"nsites": 88,
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"elements": [
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"N",
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],
"chemical_system": "Au-C-Cl-H-N-O-S",
"density": 2.666378056598836,
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"volume": 1117.6443804254463,
"volume_molar": 7.6484224756193475,
"formula_full": "H32 Au4 C8 S8 N16 Cl4 O16",
"formula_reduced": "H8AuC2S2N4ClO4",
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"energy": -490.90293331,
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"spacegroup": 54
},
{
"id": "mp-30443",
"created_at": "2022-09-04T14:42:03.284385Z",
"structure_string": "Be68 Ru12\n1.0\n-5.661421 5.661421 5.661421\n5.661421 -5.661421 5.661421\n5.661421 5.661421 -5.661421\nBe Ru\n68 12\ndirect\n0.403004 0.000000 0.403004 Be\n0.403004 0.403004 0.000000 Be\n0.000000 0.596996 0.596996 Be\n0.596996 0.596996 0.000000 Be\n0.000000 0.403004 0.403004 Be\n0.596996 0.000000 0.596996 Be\n0.694639 0.500000 0.194639 Be\n0.194639 0.694639 0.500000 Be\n0.500000 0.805361 0.305361 Be\n0.805361 0.305361 0.500000 Be\n0.500000 0.194639 0.694639 Be\n0.305361 0.500000 0.805361 Be\n0.000000 0.000000 0.330141 Be\n0.000000 0.330141 0.000000 Be\n0.669859 0.669859 0.669859 Be\n0.330141 0.000000 0.000000 Be\n0.000000 0.000000 0.669859 Be\n0.000000 0.669859 0.000000 Be\n0.330141 0.330141 0.330141 Be\n0.669859 0.000000 0.000000 Be\n0.906512 0.137846 0.231334 Be\n0.768666 0.093488 0.862154 Be\n0.675179 0.768666 0.906512 Be\n0.768666 0.906512 0.675179 Be\n0.324821 0.231334 0.093488 Be\n0.231334 0.906512 0.137846 Be\n0.137846 0.231334 0.906512 Be\n0.862154 0.768666 0.093488 Be\n0.231334 0.093488 0.324821 Be\n0.906512 0.675179 0.768666 Be\n0.093488 0.324821 0.231334 Be\n0.093488 0.862154 0.768666 Be\n0.650995 0.055737 0.404742 Be\n0.595258 0.349005 0.944263 Be\n0.246253 0.595258 0.650995 Be\n0.595258 0.650995 0.246253 Be\n0.753747 0.404742 0.349005 Be\n0.404742 0.650995 0.055737 Be\n0.055737 0.404742 0.650995 Be\n0.944263 0.595258 0.349005 Be\n0.404742 0.349005 0.753747 Be\n0.650995 0.246253 0.595258 Be\n0.349005 0.753747 0.404742 Be\n0.349005 0.944263 0.595258 Be\n0.859335 0.772146 0.314862 Be\n0.087188 0.542716 0.227854 Be\n0.544472 0.685138 0.457284 Be\n0.685138 0.457284 0.544472 Be\n0.455528 0.912812 0.140665 Be\n0.314862 0.859335 0.772146 Be\n0.772146 0.314862 0.859335 Be\n0.227854 0.087188 0.542716 Be\n0.912812 0.140665 0.455528 Be\n0.457284 0.544472 0.685138 Be\n0.140665 0.455528 0.912812 Be\n0.542716 0.227854 0.087188 Be\n0.140665 0.227854 0.685138 Be\n0.912812 0.457284 0.772146 Be\n0.455528 0.314862 0.542716 Be\n0.314862 0.542716 0.455528 Be\n0.544472 0.087188 0.859335 Be\n0.685138 0.140665 0.227854 Be\n0.227854 0.685138 0.140665 Be\n0.772146 0.912812 0.457284 Be\n0.087188 0.859335 0.544472 Be\n0.542716 0.455528 0.314862 Be\n0.859335 0.544472 0.087188 Be\n0.457284 0.772146 0.912812 Be\n0.698738 0.886806 0.188068 Ru\n0.811932 0.301262 0.113194 Ru\n0.510670 0.811932 0.698738 Ru\n0.811932 0.698738 0.510670 Ru\n0.489330 0.188068 0.301262 Ru\n0.188068 0.698738 0.886806 Ru\n0.886806 0.188068 0.698738 Ru\n0.113194 0.811932 0.301262 Ru\n0.188068 0.301262 0.489330 Ru\n0.698738 0.510670 0.811932 Ru\n0.301262 0.489330 0.188068 Ru\n0.301262 0.113194 0.811932 Ru\n",
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"elements": [
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"formula_full": "Be68 Ru12",
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