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{
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{
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{
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"structure_string": "Hf16 N16 O8\n1.0\n8.729041 0.000000 0.000000\n-2.900392 8.234448 0.000000\n-2.928010 -4.105706 7.130798\nHf N O\n16 16 8\ndirect\n0.468977 0.223563 0.255659 Hf\n0.000661 0.010781 0.006933 Hf\n0.502773 0.508505 0.011676 Hf\n0.994572 0.508602 0.498230 Hf\n0.750195 0.464525 0.708849 Hf\n0.249605 0.037115 0.787708 Hf\n0.710793 0.247901 0.969617 Hf\n0.218175 0.242293 0.453315 Hf\n0.970733 0.716045 0.256790 Hf\n0.037731 0.286033 0.754831 Hf\n0.785361 0.752984 0.531376 Hf\n0.279077 0.736780 0.026930 Hf\n0.487400 0.987967 0.497043 Hf\n0.750068 0.958680 0.208670 Hf\n0.249736 0.536455 0.282036 Hf\n0.535189 0.793878 0.752895 Hf\n0.467168 0.237917 0.515397 N\n0.032125 0.543850 0.771997 N\n0.510175 0.272268 0.043556 N\n0.011539 0.967363 0.238812 N\n0.988764 0.035612 0.763217 N\n0.229831 0.775751 0.258907 N\n0.727692 0.467495 0.456068 N\n0.487812 0.725492 0.952612 N\n0.772541 0.042927 0.006885 N\n0.964677 0.453601 0.227538 N\n0.261095 0.483773 0.031685 N\n0.050915 0.773814 0.537069 N\n0.239549 0.271645 0.226512 N\n0.453108 0.988793 0.724778 N\n0.726919 0.736228 0.270256 N\n0.533824 0.760104 0.492233 N\n0.268159 0.260676 0.723887 O\n0.764329 0.724573 0.777858 O\n0.551364 0.017143 0.274284 O\n0.954983 0.225651 0.468232 O\n0.736637 0.509201 0.960338 O\n0.230051 0.953626 0.988751 O\n0.775024 0.231263 0.740303 O\n0.270671 0.529128 0.546267 O\n",
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{
"id": "mp-756796",
"created_at": "2022-09-04T14:48:09.972448Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n-3.083993 -2.901653 4.229916\n3.084391 2.902033 4.233644\n-5.786261 6.149820 0.000008\nLi Ti V O\n8 4 4 16\ndirect\n0.250000 0.249995 0.249987 Li\n0.750000 0.750006 0.750013 Li\n0.750000 0.249995 0.750013 Li\n0.250000 0.750005 0.249986 Li\n0.000001 0.499994 0.999999 Li\n0.499999 0.000006 0.500001 Li\n0.499999 0.499994 0.999998 Li\n0.000001 0.000006 0.500001 Li\n0.499993 0.999990 0.999992 Ti\n0.000001 0.500009 0.500006 Ti\n0.000007 0.999990 0.999994 Ti\n0.499999 0.500009 0.500007 Ti\n0.250001 0.749995 0.749992 V\n0.749999 0.749993 0.250010 V\n0.750001 0.250007 0.250010 V\n0.250000 0.250005 0.749993 V\n0.500722 0.499871 0.265209 O\n0.000716 0.999867 0.765205 O\n0.999279 0.500131 0.265209 O\n0.499286 0.000130 0.765205 O\n0.000723 0.499870 0.734795 O\n0.500712 0.999867 0.234792 O\n0.499276 0.500132 0.734795 O\n0.999286 0.000130 0.234791 O\n0.250185 0.230025 0.999556 O\n0.750185 0.730029 0.499553 O\n0.249816 0.769972 0.999555 O\n0.749815 0.269974 0.499554 O\n0.750184 0.230025 0.000441 O\n0.250184 0.730031 0.500448 O\n0.749815 0.769973 0.000442 O\n0.249815 0.269974 0.500449 O\n",
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"formula_full": "Li8 Ti4 V4 O16",
"formula_reduced": "Li2TiVO4",
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"energy": -250.37737118,
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"spacegroup": 74
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{
"id": "mp-1111213",
"created_at": "2022-09-04T14:48:10.071928Z",
"structure_string": "K2 Rb1 Ga1 Br6\n1.0\n0.000000 5.783313 5.783313\n5.783313 0.000000 5.783313\n5.783313 5.783313 0.000000\nK Rb Ga Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.778387 0.221613 0.221613 Br\n0.221613 0.221613 0.778387 Br\n0.221613 0.778387 0.778387 Br\n0.221613 0.778387 0.221613 Br\n0.778387 0.221613 0.778387 Br\n0.778387 0.778387 0.221613 Br\n",
"nsites": 10,
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"density_atomic": 0.025848771762720643,
"volume": 386.8655768945316,
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"formula_full": "K2 Rb1 Ga1 Br6",
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"spacegroup": 225
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{
"id": "mp-1211562",
"created_at": "2022-09-04T14:48:17.216111Z",
"structure_string": "Li2 Eu4 Ru2 O12\n1.0\n5.755810 0.000000 0.000000\n0.000000 5.383600 0.000000\n0.000000 5.283341 7.624399\nLi Eu Ru O\n2 4 2 12\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.072198 0.731447 0.751233 Eu\n0.927802 0.268553 0.248767 Eu\n0.572198 0.268553 0.748767 Eu\n0.427802 0.731447 0.251233 Eu\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.468271 0.854844 0.744755 O\n0.531729 0.145156 0.255245 O\n0.968271 0.145156 0.755245 O\n0.031729 0.854844 0.244755 O\n0.789030 0.770493 0.552772 O\n0.210970 0.229507 0.447228 O\n0.289030 0.229507 0.947228 O\n0.710970 0.770493 0.052772 O\n0.314712 0.652584 0.548847 O\n0.685288 0.347416 0.451153 O\n0.814712 0.347416 0.951153 O\n0.185288 0.652584 0.048847 O\n",
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"formula_full": "Li2 Eu4 Ru2 O12",
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{
"id": "mp-1372169",
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"structure_string": "Al2 Fe3 Bi3 O12\n1.0\n5.360315 0.000000 0.000000\n-2.640758 4.914143 0.000000\n-0.026033 -3.161815 8.980776\nAl Fe Bi O\n2 3 3 12\ndirect\n0.459786 0.444523 0.492805 Al\n0.921744 0.233890 0.633038 Al\n0.428663 0.684555 0.153999 Fe\n0.672376 0.466883 0.874559 Fe\n0.159369 0.913171 0.404858 Fe\n0.775117 0.264154 0.257062 Bi\n0.273555 0.788266 0.755579 Bi\n0.023365 0.031277 0.000911 Bi\n0.393955 0.332882 0.291028 O\n0.908733 0.900282 0.775108 O\n0.051666 0.188278 0.483240 O\n0.532417 0.642861 0.978419 O\n0.026073 0.590236 0.058724 O\n0.516576 0.102671 0.562727 O\n0.383715 0.754010 0.356706 O\n0.897778 0.348605 0.801108 O\n0.854361 0.895969 0.231575 O\n0.368787 0.450667 0.686718 O\n0.497770 0.105983 0.021382 O\n0.892193 0.590838 0.526453 O\n",
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{
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{
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"structure_string": "Li4 Fe3 Ni3 Te2 O16\n1.0\n2.968938 5.146496 0.000000\n-2.968938 5.146496 0.000000\n0.000000 0.060120 9.706433\nLi Fe Ni Te O\n4 3 3 2 16\ndirect\n0.664888 0.664888 0.091232 Li\n0.997078 0.997078 0.016356 Li\n0.997993 0.997993 0.512956 Li\n0.332945 0.332945 0.587668 Li\n0.341076 0.831050 0.787419 Fe\n0.831050 0.341076 0.787419 Fe\n0.170694 0.170694 0.286805 Fe\n0.828337 0.828337 0.788718 Ni\n0.170777 0.658718 0.287884 Ni\n0.658718 0.170777 0.287884 Ni\n0.669431 0.669431 0.514648 Te\n0.335938 0.335938 0.018388 Te\n0.344790 0.831823 0.408737 O\n0.519226 0.519226 0.647334 O\n0.660525 0.660525 0.891407 O\n0.002703 0.002703 0.701727 O\n0.001764 0.001764 0.203631 O\n0.831823 0.344790 0.408737 O\n0.514941 0.962198 0.646825 O\n0.962198 0.514941 0.646825 O\n0.173410 0.173410 0.907654 O\n0.831011 0.831011 0.409943 O\n0.036207 0.477413 0.146751 O\n0.477413 0.036207 0.146751 O\n0.330429 0.330429 0.388038 O\n0.174227 0.658394 0.910563 O\n0.481123 0.481123 0.149454 O\n0.658394 0.174227 0.910563 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-Ni-O-Te",
"density": 4.940781371815187,
"density_atomic": 0.09439643797845532,
"volume": 296.62136198815693,
"volume_molar": 6.379627122555695,
"formula_full": "Li4 Fe3 Ni3 Te2 O16",
"formula_reduced": "Li4Fe3Ni3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
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"total_magnetization": 20.0009971,
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"updated_at": "2021-11-28T01:38:31.377000Z",
"spacegroup": 8
},
{
"id": "mp-1366347",
"created_at": "2022-09-04T14:48:09.973022Z",
"structure_string": "Ca8 Ta16 Co8 O56\n1.0\n15.143053 0.000000 0.000000\n0.000000 7.167170 0.000000\n0.000000 2.462874 11.543941\nCa Ta Co O\n8 16 8 56\ndirect\n0.510313 0.939930 0.729368 Ca\n0.871323 0.686681 0.960694 Ca\n0.371323 0.313319 0.539306 Ca\n0.128677 0.313319 0.039306 Ca\n0.628677 0.686681 0.460694 Ca\n0.989687 0.939930 0.229368 Ca\n0.489687 0.060070 0.270632 Ca\n0.010313 0.060070 0.770632 Ca\n0.874838 0.165137 0.977142 Ta\n0.015794 0.577274 0.691683 Ta\n0.484206 0.577274 0.191683 Ta\n0.984206 0.422726 0.308317 Ta\n0.717380 0.493712 0.798688 Ta\n0.217380 0.506288 0.701312 Ta\n0.282620 0.506288 0.201312 Ta\n0.782620 0.493712 0.298688 Ta\n0.515794 0.422726 0.808317 Ta\n0.140469 0.128705 0.484128 Ta\n0.640469 0.871295 0.015872 Ta\n0.859531 0.871295 0.515872 Ta\n0.374838 0.834863 0.522858 Ta\n0.625162 0.165137 0.477142 Ta\n0.125162 0.834863 0.022858 Ta\n0.359531 0.128705 0.984128 Ta\n0.668713 0.357061 0.079231 Co\n0.168713 0.642939 0.420769 Co\n0.331287 0.642939 0.920769 Co\n0.831287 0.357061 0.579231 Co\n0.754544 0.008113 0.243577 Co\n0.254544 0.991887 0.256423 Co\n0.245456 0.991887 0.756423 Co\n0.745456 0.008113 0.743577 Co\n0.991581 0.231994 0.961075 O\n0.491581 0.768006 0.538925 O\n0.008419 0.768006 0.038925 O\n0.508419 0.231994 0.461075 O\n0.858765 0.008630 0.871047 O\n0.358765 0.991370 0.628953 O\n0.141235 0.991370 0.128953 O\n0.641235 0.008630 0.371047 O\n0.859868 0.011495 0.122676 O\n0.359868 0.988505 0.377324 O\n0.140132 0.988505 0.877324 O\n0.640132 0.011495 0.622676 O\n0.279320 0.328739 0.956675 O\n0.779320 0.671261 0.543325 O\n0.720680 0.671261 0.043325 O\n0.220680 0.328739 0.456675 O\n0.364216 0.027086 0.141974 O\n0.864216 0.972914 0.358026 O\n0.635784 0.972914 0.858026 O\n0.135784 0.027086 0.641974 O\n0.333041 0.939319 0.899559 O\n0.442984 0.628804 0.814485 O\n0.833041 0.060681 0.600441 O\n0.166959 0.939319 0.399559 O\n0.478390 0.275918 0.705483 O\n0.978390 0.724082 0.794517 O\n0.521610 0.724082 0.294517 O\n0.021610 0.275918 0.205483 O\n0.472721 0.231926 0.945646 O\n0.972721 0.768074 0.554354 O\n0.527279 0.768074 0.054354 O\n0.027279 0.231926 0.445646 O\n0.889503 0.563674 0.206773 O\n0.389503 0.436326 0.293227 O\n0.110497 0.436326 0.793227 O\n0.610497 0.563674 0.706773 O\n0.744591 0.306055 0.220956 O\n0.244591 0.693945 0.279044 O\n0.255409 0.693945 0.779044 O\n0.755409 0.306055 0.720956 O\n0.700827 0.385655 0.444794 O\n0.200827 0.614345 0.055206 O\n0.299173 0.614345 0.555206 O\n0.799173 0.385655 0.944794 O\n0.725016 0.724003 0.285141 O\n0.225016 0.275997 0.214859 O\n0.274984 0.275997 0.714859 O\n0.774984 0.724003 0.785141 O\n0.875897 0.411317 0.415401 O\n0.375897 0.588683 0.084599 O\n0.124103 0.588683 0.584599 O\n0.624103 0.411317 0.915401 O\n0.057016 0.628804 0.314485 O\n0.557016 0.371196 0.185515 O\n0.942984 0.371196 0.685515 O\n0.666959 0.060681 0.100441 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
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"Ta",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Ta",
"density": 6.074419046491476,
"density_atomic": 0.07023723808139498,
"volume": 1252.8966457653203,
"volume_molar": 8.5739999528757,
"formula_full": "Ca8 Ta16 Co8 O56",
"formula_reduced": "CaTa2CoO7",
"formula_anonymous": "ABC2D7",
"energy": -790.32741451,
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"formation_energy": null,
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"energy_uncorrected": -738.75141451,
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"updated_at": "2021-11-28T01:38:31.438000Z",
"spacegroup": 14
}
]
}