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{
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"structure_string": "Mg12 Si12 Ni8 O48\n1.0\n-5.824663 5.824663 5.824663\n5.824663 -5.824663 5.824663\n5.824663 5.824663 -5.824663\nMg Si Ni O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.587611 0.897237 0.374643 O\n0.374643 0.587611 0.897237 O\n0.287032 0.309626 0.912389 O\n0.477406 0.602763 0.190374 O\n0.309626 0.897237 0.022594 O\n0.125357 0.022594 0.212968 O\n0.374643 0.287032 0.477406 O\n0.897237 0.374643 0.587611 O\n0.190374 0.212968 0.587611 O\n0.477406 0.374643 0.287032 O\n0.897237 0.022594 0.309626 O\n0.602763 0.912389 0.125357 O\n0.912389 0.125357 0.602763 O\n0.287032 0.477406 0.374643 O\n0.587611 0.190374 0.212968 O\n0.212968 0.587611 0.190374 O\n0.022594 0.309626 0.897237 O\n0.912389 0.287032 0.309626 O\n0.022594 0.212968 0.125357 O\n0.809626 0.787032 0.412389 O\n0.190374 0.477406 0.602763 O\n0.602763 0.190374 0.477406 O\n0.212968 0.125357 0.022594 O\n0.125357 0.602763 0.912389 O\n0.412389 0.102763 0.625357 O\n0.625357 0.412389 0.102763 O\n0.712968 0.690374 0.087611 O\n0.522594 0.397237 0.809626 O\n0.690374 0.102763 0.977406 O\n0.874643 0.977406 0.787032 O\n0.625357 0.712968 0.522594 O\n0.102763 0.625357 0.412389 O\n0.874643 0.397237 0.087611 O\n0.787032 0.874643 0.977406 O\n0.397237 0.809626 0.522594 O\n0.690374 0.087611 0.712968 O\n0.809626 0.522594 0.397237 O\n0.977406 0.787032 0.874643 O\n0.087611 0.712968 0.690374 O\n0.977406 0.690374 0.102763 O\n0.787032 0.412389 0.809626 O\n0.412389 0.809626 0.787032 O\n0.712968 0.522594 0.625357 O\n0.087611 0.874643 0.397237 O\n0.397237 0.087611 0.874643 O\n0.102763 0.977406 0.690374 O\n0.522594 0.625357 0.712968 O\n0.309626 0.912389 0.287032 O\n",
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"elements": [
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],
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"density": 3.9204498735360755,
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"volume": 790.44635499082,
"volume_molar": 5.9502240162295585,
"formula_full": "Mg12 Si12 Ni8 O48",
"formula_reduced": "Mg3Si3(NiO6)2",
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"updated_at": "2021-11-28T01:39:56.574000Z",
"spacegroup": 230
},
{
"id": "mp-757273",
"created_at": "2022-09-04T14:48:30.480160Z",
"structure_string": "Li4 Si12 Ni6 O32\n1.0\n6.898547 0.000000 0.000000\n1.351190 9.552744 0.000000\n3.393491 1.461653 9.300055\nLi Si Ni O\n4 12 6 32\ndirect\n0.890661 0.884149 0.467526 Li\n0.840677 0.584344 0.799823 Li\n0.159323 0.415656 0.200177 Li\n0.109339 0.115851 0.532474 Li\n0.994889 0.861859 0.762750 Si\n0.543942 0.864353 0.770864 Si\n0.212898 0.675501 0.948828 Si\n0.259834 0.617168 0.350656 Si\n0.650519 0.603855 0.123938 Si\n0.793101 0.607667 0.378937 Si\n0.206899 0.392333 0.621063 Si\n0.349481 0.396145 0.876062 Si\n0.740166 0.382832 0.649344 Si\n0.787102 0.324499 0.051172 Si\n0.456058 0.135647 0.229136 Si\n0.005111 0.138141 0.237250 Si\n0.423811 0.865143 0.472287 Ni\n0.848700 0.891145 0.097662 Ni\n0.351820 0.883036 0.107632 Ni\n0.648180 0.116964 0.892368 Ni\n0.151300 0.108855 0.902338 Ni\n0.576189 0.134857 0.527713 Ni\n0.939514 0.977040 0.874950 O\n0.443923 0.975251 0.886039 O\n0.134445 0.915489 0.601534 O\n0.532473 0.930157 0.614297 O\n0.789559 0.809201 0.743012 O\n0.068964 0.707480 0.843278 O\n0.276044 0.784122 0.345624 O\n0.442529 0.713351 0.840796 O\n0.650864 0.769919 0.064881 O\n0.720418 0.773179 0.384250 O\n0.126961 0.765318 0.079199 O\n0.236434 0.501271 0.998926 O\n0.226760 0.445785 0.760165 O\n0.040445 0.569663 0.353985 O\n0.411722 0.561782 0.200843 O\n0.316543 0.508078 0.481317 O\n0.683457 0.491922 0.518683 O\n0.588278 0.438218 0.799157 O\n0.959555 0.430337 0.646015 O\n0.773240 0.554215 0.239835 O\n0.763566 0.498729 0.001074 O\n0.873039 0.234682 0.920801 O\n0.279582 0.226821 0.615750 O\n0.349136 0.230081 0.935119 O\n0.557471 0.286649 0.159204 O\n0.723956 0.215878 0.654376 O\n0.931036 0.292520 0.156722 O\n0.210441 0.190799 0.256988 O\n0.467527 0.069843 0.385703 O\n0.865555 0.084511 0.398466 O\n0.556077 0.024749 0.113961 O\n0.060486 0.022960 0.125050 O\n",
"nsites": 54,
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"elements": [
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"Ni",
"O"
],
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"density_atomic": 0.08810944709080101,
"volume": 612.8741217085429,
"volume_molar": 6.834841164981883,
"formula_full": "Li4 Si12 Ni6 O32",
"formula_reduced": "Li2Si6Ni3O16",
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"updated_at": "2021-11-28T01:39:41.674000Z",
"spacegroup": 2
},
{
"id": "mp-1172462",
"created_at": "2022-09-04T14:48:30.481406Z",
"structure_string": "Cr8 Si12 O48\n1.0\n-5.806157 5.806157 5.806157\n5.806157 -5.806157 5.806157\n5.806157 5.806157 -5.806157\nCr Si O\n8 12 48\ndirect\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.584976 0.899011 0.392303 O\n0.392303 0.584976 0.899011 O\n0.307327 0.314034 0.915024 O\n0.493292 0.600989 0.185966 O\n0.314034 0.899011 0.006708 O\n0.107697 0.006708 0.192673 O\n0.392303 0.307327 0.493292 O\n0.899011 0.392303 0.584976 O\n0.185966 0.192673 0.584976 O\n0.493292 0.392303 0.307327 O\n0.899011 0.006708 0.314034 O\n0.600989 0.915024 0.107697 O\n0.915024 0.107697 0.600989 O\n0.307327 0.493292 0.392303 O\n0.584976 0.185966 0.192673 O\n0.192673 0.584976 0.185966 O\n0.006708 0.314034 0.899011 O\n0.915024 0.307327 0.314034 O\n0.006708 0.192673 0.107697 O\n0.814034 0.807327 0.415024 O\n0.185966 0.493292 0.600989 O\n0.600989 0.185966 0.493292 O\n0.192673 0.107697 0.006708 O\n0.107697 0.600989 0.915024 O\n0.415024 0.100989 0.607697 O\n0.607697 0.415024 0.100989 O\n0.692673 0.685966 0.084976 O\n0.506708 0.399011 0.814034 O\n0.685966 0.100989 0.993292 O\n0.892303 0.993292 0.807327 O\n0.607697 0.692673 0.506708 O\n0.100989 0.607697 0.415024 O\n0.892303 0.399011 0.084976 O\n0.807327 0.892303 0.993292 O\n0.399011 0.814034 0.506708 O\n0.685966 0.084976 0.692673 O\n0.814034 0.506708 0.399011 O\n0.993292 0.807327 0.892303 O\n0.084976 0.692673 0.685966 O\n0.993292 0.685966 0.100989 O\n0.807327 0.415024 0.814034 O\n0.415024 0.814034 0.807327 O\n0.692673 0.506708 0.607697 O\n0.084976 0.892303 0.399011 O\n0.399011 0.084976 0.892303 O\n0.100989 0.993292 0.685966 O\n0.506708 0.607697 0.692673 O\n0.314034 0.915024 0.307327 O\n",
"nsites": 68,
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"elements": [
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],
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"density": 3.225836018048561,
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"volume": 782.9360971355844,
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"formula_full": "Cr8 Si12 O48",
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"energy": -520.86918778,
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{
"id": "mp-1094968",
"created_at": "2022-09-04T14:48:30.222837Z",
"structure_string": "Y3 Mg1\n1.0\n3.563405 0.000000 0.000000\n0.000000 5.627149 0.000000\n0.000000 0.000000 6.081947\nY Mg\n3 1\ndirect\n0.000000 0.000000 0.001657 Y\n0.500000 0.000000 0.496245 Y\n0.500000 0.500000 0.839045 Y\n0.000000 0.500000 0.329718 Mg\n",
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"elements": [
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],
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"formula_full": "Y3 Mg1",
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"spacegroup": 25
},
{
"id": "mp-1105162",
"created_at": "2022-09-04T14:48:30.308063Z",
"structure_string": "Ba1 Fe2 P2 O8\n1.0\n-2.414380 -4.293324 -0.031340\n2.411909 -4.291794 0.042865\n0.119883 -2.873072 8.079291\nBa Fe P O\n1 2 2 8\ndirect\n0.000067 0.999913 0.000082 Ba\n0.180490 0.182401 0.493368 Fe\n0.819303 0.817594 0.506620 Fe\n0.578677 0.572389 0.276681 P\n0.421300 0.427630 0.723391 P\n0.645233 0.631567 0.087171 O\n0.355123 0.368671 0.912774 O\n0.564256 0.850878 0.336235 O\n0.852024 0.239203 0.350968 O\n0.249596 0.567560 0.335711 O\n0.435752 0.148820 0.664016 O\n0.147853 0.760690 0.649037 O\n0.750326 0.432685 0.663946 O\n",
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"formula_full": "Ba1 Fe2 P2 O8",
"formula_reduced": "BaFe2(PO4)2",
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},
{
"id": "mp-768547",
"created_at": "2022-09-04T14:48:30.321515Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.971111 -0.163646 0.133624\n-0.182035 8.533298 0.001401\n3.684530 4.158706 6.063129\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.141193 0.732314 0.182981 Li\n0.132182 0.067714 0.604049 Li\n0.867818 0.932286 0.395951 Li\n0.858807 0.267686 0.817019 Li\n0.051252 0.354331 0.295002 Mn\n0.948748 0.645669 0.704998 Mn\n0.563555 0.847114 0.297290 V\n0.436445 0.152886 0.702710 V\n0.254819 0.030970 0.215788 P\n0.246072 0.454622 0.506888 P\n0.248619 0.748907 0.785931 P\n0.751381 0.251093 0.214069 P\n0.753928 0.545378 0.493111 P\n0.745181 0.969030 0.784212 P\n0.091390 0.839042 0.366220 O\n0.288127 0.117751 0.979700 O\n0.205215 0.159096 0.295155 O\n0.208862 0.495276 0.323174 O\n0.087524 0.445342 0.696973 O\n0.108066 0.791000 0.721820 O\n0.421269 0.988166 0.206489 O\n0.274680 0.256315 0.603089 O\n0.416099 0.612320 0.396108 O\n0.197707 0.541236 0.971313 O\n0.269665 0.887914 0.849779 O\n0.427613 0.804990 0.576468 O\n0.572387 0.195010 0.423532 O\n0.730335 0.112086 0.150221 O\n0.802293 0.458763 0.028687 O\n0.583901 0.387680 0.603892 O\n0.725320 0.743685 0.396911 O\n0.578731 0.011834 0.793511 O\n0.891934 0.209000 0.278180 O\n0.912476 0.554658 0.303027 O\n0.791138 0.504724 0.676826 O\n0.794785 0.840904 0.704845 O\n0.711873 0.882249 0.020300 O\n0.908610 0.160958 0.633780 O\n",
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"volume": 459.61552078161134,
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"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
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"energy": -294.14181405,
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"spacegroup": 2
},
{
"id": "mp-849546",
"created_at": "2022-09-04T14:48:30.325810Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.347708 0.000000 0.000000\n-0.172944 8.259541 0.000000\n-2.588753 -3.992205 7.131935\nLi Mn B O\n4 6 6 18\ndirect\n0.102144 0.020932 0.723130 Li\n0.615184 0.029374 0.724654 Li\n0.386903 0.273107 0.297031 Li\n0.240909 0.699785 0.982894 Li\n0.333545 0.629318 0.621806 Mn\n0.835080 0.629236 0.626191 Mn\n0.987103 0.373562 0.026874 Mn\n0.495564 0.375493 0.019054 Mn\n0.686815 0.991093 0.336962 Mn\n0.187963 0.989128 0.369127 Mn\n0.579693 0.321029 0.656550 B\n0.103955 0.339916 0.680300 B\n0.412598 0.668385 0.343292 B\n0.922688 0.685314 0.340536 B\n0.476049 0.996496 0.978997 B\n0.002208 0.989450 0.999273 B\n0.419742 0.085394 0.872475 O\n0.931982 0.085172 0.898835 O\n0.500001 0.129258 0.531421 O\n0.028270 0.149645 0.564702 O\n0.674987 0.375828 0.841780 O\n0.183681 0.418498 0.873431 O\n0.561723 0.100926 0.170807 O\n0.107261 0.090938 0.193503 O\n0.557774 0.437243 0.578339 O\n0.097113 0.457342 0.603453 O\n0.440917 0.803600 0.893177 O\n0.979840 0.800457 0.905955 O\n0.323141 0.480086 0.241790 O\n0.811728 0.505119 0.228051 O\n0.043447 0.753268 0.530051 O\n0.524416 0.749606 0.539215 O\n0.389524 0.778576 0.259273 O\n0.914238 0.803739 0.263445 O\n",
"nsites": 34,
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"elements": [
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"B",
"O"
],
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"density": 3.1541225437162406,
"density_atomic": 0.09092821941763868,
"volume": 373.92132187078244,
"volume_molar": 6.622961274915054,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
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"energy": -274.45756935,
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