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{
"id": "mp-1027855",
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"structure_string": "Ba1 Mg14 Zr1\n1.0\n6.668056 -0.000000 0.000000\n-3.334028 5.774705 -0.000000\n0.000000 0.000000 10.355608\nBa Mg Zr\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ba\n0.166744 0.833371 0.125000 Mg\n0.179937 0.839968 0.625000 Mg\n0.666629 0.333256 0.125000 Mg\n0.660032 0.320063 0.625000 Mg\n0.666629 0.833371 0.125000 Mg\n0.660032 0.839968 0.625000 Mg\n0.337564 0.162436 0.360832 Mg\n0.337564 0.162436 0.889168 Mg\n0.337564 0.675129 0.360832 Mg\n0.337564 0.675129 0.889168 Mg\n0.824871 0.162436 0.360832 Mg\n0.824871 0.162436 0.889168 Mg\n0.833333 0.666667 0.378701 Mg\n0.833333 0.666667 0.871299 Mg\n0.166667 0.333333 0.125000 Zr\n",
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{
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"structure_string": "Pr3 Ta2 N6\n1.0\n-2.032797 2.032797 10.029942\n2.032797 -2.032797 10.029942\n2.032797 2.032797 -10.029942\nPr Ta N\n3 2 6\ndirect\n0.180517 0.180517 0.000000 Pr\n0.819483 0.819483 0.000000 Pr\n0.000000 0.000000 0.000000 Pr\n0.399589 0.399589 0.000000 Ta\n0.600411 0.600411 0.000000 Ta\n0.584743 0.084743 0.500000 N\n0.415257 0.915257 0.500000 N\n0.084743 0.584743 0.500000 N\n0.915257 0.415257 0.500000 N\n0.301904 0.301904 0.000000 N\n0.698096 0.698096 0.000000 N\n",
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},
{
"id": "mp-667372",
"created_at": "2022-09-04T14:40:28.177848Z",
"structure_string": "Ba8 Zr3 Sb4 O24\n1.0\n-4.196151 4.196151 8.437063\n4.196151 -4.196151 8.437063\n4.196151 4.196151 -8.437063\nBa Zr Sb O\n8 3 4 24\ndirect\n0.351641 0.351641 0.466887 Ba\n0.351641 0.884755 0.000000 Ba\n0.648359 0.115245 0.000000 Ba\n0.648359 0.648359 0.533113 Ba\n0.884755 0.884755 0.533113 Ba\n0.115245 0.648359 0.000000 Ba\n0.115245 0.115245 0.466887 Ba\n0.884755 0.351641 0.000000 Ba\n0.250000 0.750000 0.500000 Zr\n0.750000 0.250000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.256391 0.256391 0.000000 Sb\n0.743609 0.743609 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.752373 0.500000 0.252373 O\n0.000000 0.729403 0.729403 O\n0.500000 0.752373 0.252373 O\n0.500000 0.247627 0.747627 O\n0.376113 0.876113 0.500000 O\n0.729403 0.000000 0.729403 O\n0.000000 0.270597 0.270597 O\n0.254599 0.500517 0.245918 O\n0.247627 0.500000 0.747627 O\n0.141024 0.141024 0.000000 O\n0.270597 0.000000 0.270597 O\n0.991319 0.745401 0.245918 O\n0.499483 0.745401 0.754082 O\n0.625883 0.625883 0.000000 O\n0.008681 0.254599 0.754082 O\n0.858976 0.858976 0.000000 O\n0.745401 0.991319 0.245918 O\n0.500517 0.254599 0.245918 O\n0.374117 0.374117 0.000000 O\n0.254599 0.008681 0.754082 O\n0.745401 0.499483 0.754082 O\n0.123887 0.623887 0.500000 O\n0.623887 0.123887 0.500000 O\n0.876113 0.376113 0.500000 O\n",
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"elements": [
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"density": 6.268816930999685,
"density_atomic": 0.06563131524891133,
"volume": 594.2285302692744,
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"formula_full": "Ba8 Zr3 Sb4 O24",
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"energy": -292.87753451,
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"spacegroup": 139
},
{
"id": "mp-1048410",
"created_at": "2022-09-04T14:40:28.176244Z",
"structure_string": "V2 N2\n1.0\n2.885205 0.000000 0.000000\n0.000000 2.939036 0.000000\n0.000000 0.107857 4.135919\nV N\n2 2\ndirect\n0.250000 0.705773 0.772062 V\n0.750000 0.294227 0.227938 V\n0.250000 0.778199 0.263812 N\n0.750000 0.221801 0.736188 N\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "N-V",
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"density_atomic": 0.1140529137230333,
"volume": 35.07144069737333,
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"formula_full": "V2 N2",
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"formula_anonymous": "AB",
"energy": -39.47683071,
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"band_gap": 0.0,
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"total_magnetization": 5.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.734000Z",
"spacegroup": 11
},
{
"id": "mp-1213395",
"created_at": "2022-09-04T14:40:28.174173Z",
"structure_string": "Cs2 La2 Ta12 Br36\n1.0\n5.015998 -8.687964 0.000000\n5.015998 8.687964 0.000000\n0.000000 0.000000 18.743099\nCs La Ta Br\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.852943 0.036329 0.563415 Ta\n0.147057 0.963671 0.436585 Ta\n0.963671 0.816613 0.563415 Ta\n0.852943 0.816613 0.936585 Ta\n0.036329 0.183387 0.436585 Ta\n0.147057 0.183387 0.063415 Ta\n0.183387 0.147057 0.563415 Ta\n0.963671 0.147057 0.936585 Ta\n0.816613 0.852943 0.436585 Ta\n0.036329 0.852943 0.063415 Ta\n0.183387 0.036329 0.936585 Ta\n0.816613 0.963671 0.063415 Ta\n0.638541 0.077014 0.657221 Br\n0.361459 0.922986 0.342779 Br\n0.922986 0.561527 0.657221 Br\n0.638541 0.561527 0.842779 Br\n0.077014 0.438473 0.342779 Br\n0.361459 0.438473 0.157221 Br\n0.438473 0.361459 0.657221 Br\n0.922986 0.361459 0.842779 Br\n0.561527 0.638541 0.342779 Br\n0.077014 0.638541 0.157221 Br\n0.438473 0.077014 0.842779 Br\n0.561527 0.922986 0.157221 Br\n0.044537 0.228556 0.657760 Br\n0.955463 0.771444 0.342240 Br\n0.771444 0.815981 0.657760 Br\n0.044537 0.815981 0.842240 Br\n0.228556 0.184019 0.342240 Br\n0.955463 0.184019 0.157760 Br\n0.184019 0.955463 0.657760 Br\n0.771444 0.955463 0.842240 Br\n0.815981 0.044537 0.342240 Br\n0.228556 0.044537 0.157760 Br\n0.184019 0.228556 0.842240 Br\n0.815981 0.771444 0.157760 Br\n0.272697 0.411279 0.500341 Br\n0.727303 0.588721 0.499659 Br\n0.588721 0.861417 0.500341 Br\n0.272697 0.861417 0.999659 Br\n0.411279 0.138583 0.499659 Br\n0.727303 0.138583 0.000341 Br\n0.138583 0.727303 0.500341 Br\n0.588721 0.727303 0.999659 Br\n0.861417 0.272697 0.499659 Br\n0.411279 0.272697 0.000341 Br\n0.138583 0.411279 0.999659 Br\n0.861417 0.588721 0.000341 Br\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Ta",
"Br"
],
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"density": 5.683734760450361,
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"formula_full": "Cs2 La2 Ta12 Br36",
"formula_reduced": "CsLa(TaBr3)6",
"formula_anonymous": "ABC6D18",
"energy": -291.92980749,
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"spacegroup": 163
},
{
"id": "mp-1219872",
"created_at": "2022-09-04T14:40:28.172787Z",
"structure_string": "Pr6 Mg1 Ge2 S14\n1.0\n5.147481 -8.915698 0.000000\n5.147481 8.915698 0.000000\n0.000000 0.000000 5.844033\nPr Mg Ge S\n6 1 2 14\ndirect\n0.229565 0.358722 0.245801 Pr\n0.129157 0.770435 0.245801 Pr\n0.641278 0.870843 0.245801 Pr\n0.772548 0.643711 0.749337 Pr\n0.871163 0.227452 0.749337 Pr\n0.356289 0.128837 0.749337 Pr\n0.000000 0.000000 0.467095 Mg\n0.333333 0.666667 0.829503 Ge\n0.666667 0.333333 0.334136 Ge\n0.911196 0.158927 0.235445 S\n0.247730 0.088804 0.235445 S\n0.841073 0.752270 0.235445 S\n0.090733 0.844153 0.711475 S\n0.753420 0.909267 0.711475 S\n0.155847 0.246580 0.711475 S\n0.333333 0.666667 0.454196 S\n0.666667 0.333333 0.956306 S\n0.414187 0.894763 0.982336 S\n0.480577 0.585813 0.982336 S\n0.105237 0.519423 0.982336 S\n0.584727 0.105453 0.486092 S\n0.520725 0.415273 0.486092 S\n0.894547 0.479275 0.486092 S\n",
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},
{
"id": "mp-30651",
"created_at": "2022-09-04T14:40:28.170335Z",
"structure_string": "Mg2 Ga4\n1.0\n2.172102 -3.762192 0.000000\n2.172102 3.762192 0.000000\n0.000000 0.000000 7.065652\nMg Ga\n2 4\ndirect\n0.000000 0.000000 0.750000 Mg\n0.000000 0.000000 0.250000 Mg\n0.666667 0.333333 0.551265 Ga\n0.333333 0.666667 0.051265 Ga\n0.666667 0.333333 0.948735 Ga\n0.333333 0.666667 0.448735 Ga\n",
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},
{
"id": "mp-1201590",
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"structure_string": "Ca8 P16 H80 N16 O64\n1.0\n17.190895 0.000000 0.000000\n0.000000 10.952843 0.000000\n0.000000 0.000000 9.670549\nCa P H N O\n8 16 80 16 64\ndirect\n0.850575 0.220404 0.503968 Ca\n0.649425 0.279596 0.003968 Ca\n0.350575 0.279596 0.496032 Ca\n0.149425 0.220404 0.996032 Ca\n0.149425 0.779596 0.496032 Ca\n0.350575 0.720404 0.996032 Ca\n0.649425 0.720404 0.503968 Ca\n0.850575 0.779596 0.003968 Ca\n0.881753 0.944066 0.693874 P\n0.618247 0.555934 0.193874 P\n0.381753 0.555934 0.306126 P\n0.118247 0.944066 0.806126 P\n0.118247 0.055934 0.306126 P\n0.381753 0.444066 0.806126 P\n0.618247 0.444066 0.693874 P\n0.881753 0.055934 0.193874 P\n0.000000 0.139580 0.750000 P\n0.500000 0.360420 0.250000 P\n0.000000 0.860420 0.250000 P\n0.500000 0.639580 0.750000 P\n0.000000 0.255144 0.250000 P\n0.500000 0.244856 0.750000 P\n0.000000 0.744856 0.750000 P\n0.500000 0.755144 0.250000 P\n0.966108 0.836638 0.545320 H\n0.533892 0.663362 0.045320 H\n0.466108 0.663362 0.454680 H\n0.033892 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