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{
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{
"id": "mp-1033042",
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"structure_string": "Rb1 Mg6 Al1 O8\n1.0\n8.679286 0.000000 0.000000\n0.000000 4.539786 0.000000\n-0.000000 -0.000000 4.539786\nRb Mg Al O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250857 0.000000 0.500000 Mg\n0.749143 -0.000000 0.500000 Mg\n0.250857 0.500000 0.000000 Mg\n0.749143 0.500000 -0.000000 Mg\n-0.000000 0.000000 0.000000 Al\n0.221838 0.000000 0.000000 O\n0.778162 -0.000000 -0.000000 O\n0.281635 0.500000 0.500000 O\n0.718365 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Rb1 Mg6 Al1 O8",
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{
"id": "mp-1245891",
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"structure_string": "Sr6 Sc2 N6\n1.0\n7.987702 0.000018 0.000000\n-3.993839 6.917559 0.000000\n0.000000 0.000000 5.387544\nSr Sc N\n6 2 6\ndirect\n0.929716 0.657866 0.250000 Sr\n0.728150 0.070279 0.250000 Sr\n0.342129 0.271848 0.250000 Sr\n0.070284 0.342134 0.750000 Sr\n0.271850 0.929721 0.750000 Sr\n0.657871 0.728152 0.750000 Sr\n0.666642 0.333324 0.750000 Sc\n0.333358 0.666676 0.250000 Sc\n0.902662 0.609675 0.750000 N\n0.707021 0.097344 0.750000 N\n0.390326 0.292979 0.750000 N\n0.097338 0.390325 0.250000 N\n0.292979 0.902656 0.250000 N\n0.609674 0.707021 0.250000 N\n",
"nsites": 14,
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"elements": [
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"volume": 297.69128528590846,
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"formula_full": "Sr6 Sc2 N6",
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},
{
"id": "mp-558110",
"created_at": "2022-09-04T14:46:30.539244Z",
"structure_string": "Ti1 S2\n1.0\n8.666707 -1.704801 0.000000\n8.666707 1.704801 0.000000\n8.331361 0.000000 2.933697\nTi S\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.388510 0.388510 0.388510 S\n0.611490 0.611490 0.611490 S\n",
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"volume": 86.69080948496074,
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"formula_full": "Ti1 S2",
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"updated_at": "2021-11-28T01:37:31.553000Z",
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},
{
"id": "mp-17929",
"created_at": "2022-09-04T14:46:30.713315Z",
"structure_string": "Rb2 Ho4 Cu6 S10\n1.0\n1.971546 -6.963894 0.000000\n1.971546 6.963894 0.000000\n0.000000 0.000000 16.495858\nRb Ho Cu S\n2 4 6 10\ndirect\n0.565547 0.434453 0.750000 Rb\n0.434453 0.565547 0.250000 Rb\n0.308015 0.691985 0.592728 Ho\n0.691985 0.308015 0.407272 Ho\n0.308015 0.691985 0.907272 Ho\n0.691985 0.308015 0.092728 Ho\n0.084106 0.915894 0.963678 Cu\n0.915894 0.084106 0.036322 Cu\n0.915894 0.084106 0.463678 Cu\n0.844853 0.155147 0.750000 Cu\n0.155147 0.844853 0.250000 Cu\n0.084106 0.915894 0.536322 Cu\n0.667732 0.332268 0.569490 S\n0.332268 0.667732 0.430510 S\n0.332268 0.667732 0.069490 S\n0.667732 0.332268 0.930510 S\n0.737781 0.262219 0.250000 S\n0.262219 0.737781 0.750000 S\n0.061414 0.938586 0.113108 S\n0.061414 0.938586 0.386892 S\n0.938586 0.061414 0.886892 S\n0.938586 0.061414 0.613108 S\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cu-Ho-Rb-S",
"density": 5.6183539504623266,
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"volume": 452.9642965682007,
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"formula_full": "Rb2 Ho4 Cu6 S10",
"formula_reduced": "RbHo2Cu3S5",
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"energy": -118.53811454,
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"updated_at": "2021-11-28T01:37:37.461000Z",
"spacegroup": 63
},
{
"id": "mp-1220951",
"created_at": "2022-09-04T14:46:30.500571Z",
"structure_string": "Na8 Ti8 P8 O40\n1.0\n10.674053 0.000000 0.000000\n0.000000 8.815782 0.000000\n0.000000 0.003606 9.251723\nNa Ti P O\n8 8 8 40\ndirect\n0.000019 0.250033 0.143325 Na\n0.500019 0.749967 0.856675 Na\n0.048331 0.767905 0.490379 Na\n0.548331 0.232095 0.509621 Na\n0.853827 0.022893 0.798830 Na\n0.146693 0.475684 0.799240 Na\n0.646693 0.524316 0.200760 Na\n0.353827 0.977107 0.201170 Na\n0.380287 0.122022 0.851623 Ti\n0.620230 0.378472 0.852221 Ti\n0.120230 0.621528 0.147779 Ti\n0.880287 0.877978 0.148377 Ti\n0.113971 0.115369 0.638821 Ti\n0.885443 0.390398 0.636124 Ti\n0.385443 0.609602 0.363876 Ti\n0.613971 0.884631 0.361179 Ti\n0.124632 0.924263 0.943038 P\n0.875506 0.575687 0.943577 P\n0.375506 0.424313 0.056423 P\n0.624632 0.075737 0.056962 P\n0.359391 0.911545 0.559444 P\n0.640691 0.588955 0.560099 P\n0.140691 0.411045 0.439901 P\n0.859391 0.088455 0.440556 P\n0.084962 0.947269 0.782793 O\n0.915377 0.551872 0.783655 O\n0.415377 0.448128 0.216345 O\n0.584962 0.052731 0.217207 O\n0.253950 0.994071 0.975516 O\n0.746073 0.505804 0.975644 O\n0.246073 0.494196 0.024356 O\n0.753950 0.005929 0.024484 O\n0.248137 0.191689 0.741272 O\n0.751265 0.309301 0.738858 O\n0.251265 0.690699 0.261142 O\n0.748137 0.808311 0.258728 O\n0.398329 0.942138 0.718937 O\n0.601445 0.558445 0.719469 O\n0.101445 0.441555 0.280531 O\n0.898329 0.057862 0.281063 O\n0.999856 0.250684 0.718511 O\n0.499856 0.749316 0.281489 O\n0.500973 0.249501 0.771242 O\n0.000973 0.750499 0.228758 O\n0.451081 0.995430 0.455942 O\n0.550180 0.503496 0.455579 O\n0.050180 0.496504 0.544421 O\n0.951081 0.004570 0.544058 O\n0.222867 0.960055 0.528967 O\n0.775553 0.535915 0.529785 O\n0.275553 0.464085 0.470215 O\n0.722867 0.039945 0.471033 O\n0.365872 0.737163 0.536207 O\n0.633836 0.762636 0.536348 O\n0.133836 0.237364 0.463652 O\n0.865872 0.262837 0.463793 O\n0.135374 0.751578 0.973894 O\n0.864687 0.748217 0.974264 O\n0.364687 0.251783 0.025736 O\n0.635374 0.248422 0.026106 O\n0.021639 0.999340 0.038602 O\n0.978419 0.500544 0.039130 O\n0.478419 0.499456 0.960870 O\n0.521639 0.000660 0.961398 O\n",
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],
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"formula_full": "Na8 Ti8 P8 O40",
"formula_reduced": "NaTiPO5",
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"spacegroup": 4
},
{
"id": "mp-1206873",
"created_at": "2022-09-04T14:46:30.512934Z",
"structure_string": "Cs2 Na1 Tb1 F6\n1.0\n-4.597336 -4.597336 0.000000\n-4.597336 0.000000 -4.597336\n0.000000 -4.597336 -4.597336\nCs Na Tb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tb\n0.759758 0.759758 0.240242 F\n0.240242 0.240242 0.759758 F\n0.759758 0.240242 0.759758 F\n0.240242 0.759758 0.240242 F\n0.240242 0.759758 0.759758 F\n0.759758 0.240242 0.240242 F\n",
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],
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{
"id": "mp-557793",
"created_at": "2022-09-04T14:46:30.532596Z",
"structure_string": "Rb16 Li4 Zr12 H8 F76\n1.0\n13.383773 0.000000 0.000000\n0.000000 11.608178 0.000000\n0.000000 7.094507 11.996202\nRb Li Zr H F\n16 4 12 8 76\ndirect\n0.613980 0.728179 0.922340 Rb\n0.120269 0.879003 0.584096 Rb\n0.620269 0.120997 0.915904 Rb\n0.133094 0.728095 0.927771 Rb\n0.386020 0.271821 0.077660 Rb\n0.866906 0.271905 0.072229 Rb\n0.870140 0.894429 0.072990 Rb\n0.879731 0.120997 0.415904 Rb\n0.113980 0.271821 0.577660 Rb\n0.886020 0.728179 0.422340 Rb\n0.370140 0.105571 0.427010 Rb\n0.129860 0.105571 0.927010 Rb\n0.629860 0.894429 0.572990 Rb\n0.633094 0.271905 0.572229 Rb\n0.366906 0.728095 0.427771 Rb\n0.379731 0.879003 0.084096 Rb\n0.878329 0.505073 0.245918 Li\n0.121671 0.494927 0.754082 Li\n0.621671 0.505073 0.745918 Li\n0.378329 0.494927 0.254082 Li\n0.126503 0.345922 0.239349 Zr\n0.625800 0.976522 0.250498 Zr\n0.626328 0.351511 0.237061 Zr\n0.374200 0.023478 0.749502 Zr\n0.373497 0.345922 0.739349 Zr\n0.874200 0.976522 0.750498 Zr\n0.873497 0.654078 0.760651 Zr\n0.125800 0.023478 0.249502 Zr\n0.626503 0.654078 0.260651 Zr\n0.873672 0.351511 0.737061 Zr\n0.126328 0.648489 0.262939 Zr\n0.373672 0.648489 0.762939 Zr\n0.375976 0.609619 0.017943 H\n0.875976 0.390381 0.482057 H\n0.624024 0.390381 0.982057 H\n0.120394 0.380591 0.990149 H\n0.379606 0.380591 0.490149 H\n0.879606 0.619409 0.009851 H\n0.124024 0.609619 0.517943 H\n0.620394 0.619409 0.509851 H\n0.727170 0.062412 0.121345 F\n0.525719 0.650356 0.763910 F\n0.873744 0.366609 0.421476 F\n0.963006 0.805058 0.782345 F\n0.367362 0.422543 0.565319 F\n0.772830 0.062412 0.621345 F\n0.227170 0.937588 0.378655 F\n0.463006 0.194942 0.717655 F\n0.722125 0.359412 0.724351 F\n0.025719 0.349644 0.736090 F\n0.716541 0.808865 0.275261 F\n0.979575 0.393145 0.235612 F\n0.879217 0.816079 0.602804 F\n0.111018 0.350330 0.934602 F\n0.611018 0.649670 0.565398 F\n0.129200 0.569086 0.153716 F\n0.216541 0.191135 0.224739 F\n0.272958 0.385197 0.249184 F\n0.479575 0.606855 0.264388 F\n0.867777 0.190819 0.894911 F\n0.380164 0.573078 0.939647 F\n0.620783 0.816079 0.102804 F\n0.372697 0.816852 0.787107 F\n0.132223 0.809181 0.105089 F\n0.727042 0.614803 0.750816 F\n0.283459 0.191135 0.724739 F\n0.373744 0.633391 0.078524 F\n0.622567 0.567985 0.149534 F\n0.370800 0.569086 0.653716 F\n0.021624 0.035108 0.136242 F\n0.474281 0.349644 0.236090 F\n0.877433 0.567985 0.649534 F\n0.880164 0.426922 0.560353 F\n0.978376 0.964892 0.863758 F\n0.730572 0.960481 0.364616 F\n0.227042 0.385197 0.749184 F\n0.120783 0.183921 0.397196 F\n0.021197 0.940281 0.375491 F\n0.020425 0.606855 0.764388 F\n0.978803 0.059719 0.624509 F\n0.222125 0.640588 0.775649 F\n0.974281 0.650356 0.263910 F\n0.230572 0.039519 0.135384 F\n0.536994 0.805058 0.282345 F\n0.388982 0.350330 0.434602 F\n0.127303 0.816852 0.287107 F\n0.629200 0.430914 0.346284 F\n0.520425 0.393145 0.735612 F\n0.478803 0.940281 0.875491 F\n0.126256 0.633391 0.578524 F\n0.777875 0.359412 0.224351 F\n0.783459 0.808865 0.775261 F\n0.872697 0.183148 0.712893 F\n0.521197 0.059719 0.124509 F\n0.632638 0.577457 0.434681 F\n0.626256 0.366609 0.921476 F\n0.619836 0.426922 0.060353 F\n0.379217 0.183921 0.897196 F\n0.269428 0.039519 0.635384 F\n0.036994 0.194942 0.217655 F\n0.377433 0.432015 0.850466 F\n0.367777 0.809181 0.605089 F\n0.627303 0.183148 0.212893 F\n0.867362 0.577457 0.934681 F\n0.132638 0.422543 0.065319 F\n0.870800 0.430914 0.846284 F\n0.769428 0.960481 0.864616 F\n0.888982 0.649670 0.065398 F\n0.122567 0.432015 0.350466 F\n0.521624 0.964892 0.363758 F\n0.277875 0.640588 0.275649 F\n0.119836 0.573078 0.439647 F\n0.478376 0.035108 0.636242 F\n0.632223 0.190819 0.394911 F\n0.772958 0.614803 0.250816 F\n0.272830 0.937588 0.878655 F\n",
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