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{
"id": "mp-1208541",
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"structure_string": "Tl12 Cr8 P12 S48\n1.0\n12.830925 0.000000 0.000000\n0.000000 9.970036 0.000000\n0.000000 8.038732 17.848191\nTl Cr P S\n12 8 12 48\ndirect\n0.920418 0.807217 0.639198 Tl\n0.079582 0.192783 0.360802 Tl\n0.420418 0.192783 0.860802 Tl\n0.579582 0.807217 0.139198 Tl\n0.924881 0.788897 0.952206 Tl\n0.075119 0.211103 0.047794 Tl\n0.424881 0.211103 0.547794 Tl\n0.575119 0.788897 0.452206 Tl\n0.127218 0.301718 0.701660 Tl\n0.872782 0.698282 0.298340 Tl\n0.627218 0.698282 0.798340 Tl\n0.372782 0.301718 0.201660 Tl\n0.278388 0.707041 0.899096 Cr\n0.721612 0.292959 0.100904 Cr\n0.778388 0.292959 0.600904 Cr\n0.221612 0.707041 0.399096 Cr\n0.268156 0.715825 0.711873 Cr\n0.731844 0.284175 0.288127 Cr\n0.768156 0.284175 0.788127 Cr\n0.231844 0.715825 0.211873 Cr\n0.240954 0.720881 0.554045 P\n0.759046 0.279119 0.445955 P\n0.740954 0.279119 0.945955 P\n0.259046 0.720881 0.054045 P\n0.363262 0.962022 0.752912 P\n0.636738 0.037978 0.247088 P\n0.863262 0.037978 0.747088 P\n0.136738 0.962022 0.252912 P\n0.184182 0.456486 0.858056 P\n0.815818 0.543514 0.141944 P\n0.684182 0.543514 0.641944 P\n0.315818 0.456486 0.358056 P\n0.138460 0.600697 0.521080 S\n0.861540 0.399303 0.478920 S\n0.638460 0.399303 0.978920 S\n0.361540 0.600697 0.021080 S\n0.211933 0.872009 0.774406 S\n0.788067 0.127991 0.225594 S\n0.711933 0.127991 0.725594 S\n0.288067 0.872009 0.274406 S\n0.678881 0.762076 0.605148 S\n0.321119 0.237924 0.394852 S\n0.178881 0.237924 0.894852 S\n0.821119 0.762076 0.105148 S\n0.428883 0.867514 0.858181 S\n0.571117 0.132486 0.141819 S\n0.928883 0.132486 0.641819 S\n0.071117 0.867514 0.358181 S\n0.421752 0.871732 0.683627 S\n0.578248 0.128268 0.316373 S\n0.921752 0.128268 0.816373 S\n0.078248 0.871732 0.183627 S\n0.131485 0.542771 0.930283 S\n0.868515 0.457229 0.069717 S\n0.631485 0.457229 0.569717 S\n0.368515 0.542771 0.430283 S\n0.336356 0.547562 0.836226 S\n0.663644 0.452438 0.163774 S\n0.836356 0.452438 0.663774 S\n0.163644 0.547562 0.336226 S\n0.336911 0.590784 0.639435 S\n0.663089 0.409216 0.360565 S\n0.836911 0.409216 0.860565 S\n0.163089 0.590784 0.139435 S\n0.868494 0.816926 0.790691 S\n0.131506 0.183074 0.209309 S\n0.368494 0.183074 0.709309 S\n0.631506 0.816926 0.290691 S\n0.176713 0.856480 0.598177 S\n0.823287 0.143520 0.401823 S\n0.676713 0.143520 0.901823 S\n0.323287 0.856480 0.098177 S\n0.186110 0.844967 0.954396 S\n0.813890 0.155033 0.045604 S\n0.686110 0.155033 0.545604 S\n0.313890 0.844967 0.454396 S\n0.116845 0.562870 0.753567 S\n0.883155 0.437130 0.246433 S\n0.616845 0.437130 0.746433 S\n0.383155 0.562870 0.253567 S\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.475931225558532,
"density_atomic": 0.0350381436845927,
"volume": 2283.2259813803535,
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"formula_full": "Tl12 Cr8 P12 S48",
"formula_reduced": "Tl3Cr2(PS4)3",
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"updated_at": "2021-11-28T01:38:31.924000Z",
"spacegroup": 14
},
{
"id": "mp-559441",
"created_at": "2022-09-04T14:48:06.979789Z",
"structure_string": "Li4 Ti4 P4 O20\n1.0\n6.985356 0.000000 0.000000\n-3.316858 6.474215 0.000000\n-0.195363 -0.169549 7.970597\nLi Ti P O\n4 4 4 20\ndirect\n0.692939 0.184809 0.566907 Li\n0.307061 0.815191 0.433093 Li\n0.790714 0.706464 0.932557 Li\n0.209286 0.293536 0.067443 Li\n0.751955 0.978957 0.235991 Ti\n0.754246 0.481491 0.262657 Ti\n0.248045 0.021043 0.764009 Ti\n0.245754 0.518509 0.737343 Ti\n0.266487 0.240518 0.407312 P\n0.767595 0.248855 0.906877 P\n0.733513 0.759482 0.592688 P\n0.232405 0.751145 0.093123 P\n0.553818 0.093086 0.818985 O\n0.267393 0.256897 0.832840 O\n0.764522 0.258812 0.330417 O\n0.235478 0.741188 0.669583 O\n0.651821 0.885632 0.479305 O\n0.348179 0.114368 0.520695 O\n0.767791 0.599468 0.486156 O\n0.732607 0.743103 0.167160 O\n0.142871 0.866817 0.977365 O\n0.425629 0.350563 0.266486 O\n0.259962 0.583759 0.988881 O\n0.574371 0.649437 0.733514 O\n0.920241 0.348130 0.760271 O\n0.857129 0.133183 0.022635 O\n0.944579 0.907759 0.686065 O\n0.055421 0.092241 0.313935 O\n0.232209 0.400532 0.513844 O\n0.079759 0.651870 0.239729 O\n0.740038 0.416241 0.011119 O\n0.446182 0.906914 0.181015 O\n",
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"elements": [
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],
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"volume": 360.46783101032133,
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"formula_full": "Li4 Ti4 P4 O20",
"formula_reduced": "LiTiPO5",
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{
"id": "mp-1254678",
"created_at": "2022-09-04T14:48:06.982296Z",
"structure_string": "Zn6 Si8 Sb4 O28\n1.0\n4.193868 8.410908 0.000000\n-4.193868 8.410908 0.000000\n0.000000 5.912606 8.813067\nZn Si Sb O\n6 8 4 28\ndirect\n0.014622 0.309784 0.108303 Zn\n0.690216 0.985378 0.391697 Zn\n0.309784 0.014622 0.608303 Zn\n0.419500 0.580500 0.750000 Zn\n0.985378 0.690216 0.891697 Zn\n0.580500 0.419500 0.250000 Zn\n0.522497 0.088956 0.712498 Si\n0.088956 0.522497 0.212498 Si\n0.491656 0.266762 0.113362 Si\n0.266762 0.491656 0.613362 Si\n0.911044 0.477503 0.787502 Si\n0.508344 0.733238 0.886638 Si\n0.733238 0.508344 0.386638 Si\n0.477503 0.911044 0.287502 Si\n0.796607 0.203393 0.750000 Sb\n0.203393 0.796607 0.250000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.797516 0.342496 0.317115 O\n0.936571 0.897983 0.399234 O\n0.493229 0.613412 0.063364 O\n0.897983 0.936571 0.899234 O\n0.270343 0.943089 0.321425 O\n0.069198 0.515266 0.631215 O\n0.613412 0.493229 0.563364 O\n0.056911 0.729657 0.178575 O\n0.930802 0.484734 0.368785 O\n0.633285 0.704398 0.262152 O\n0.063429 0.102017 0.600766 O\n0.729657 0.056911 0.678575 O\n0.484734 0.930802 0.868785 O\n0.342496 0.797516 0.817115 O\n0.704398 0.633285 0.762152 O\n0.943089 0.270343 0.821425 O\n0.923272 0.499779 0.924563 O\n0.366715 0.295602 0.737848 O\n0.500221 0.076728 0.575437 O\n0.295602 0.366715 0.237848 O\n0.515266 0.069198 0.131215 O\n0.102017 0.063429 0.100766 O\n0.499779 0.923272 0.424563 O\n0.506771 0.386588 0.936636 O\n0.076728 0.500221 0.075437 O\n0.386588 0.506771 0.436636 O\n0.657504 0.202484 0.182885 O\n0.202484 0.657504 0.682885 O\n",
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],
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"formula_full": "Zn6 Si8 Sb4 O28",
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},
{
"id": "mp-571071",
"created_at": "2022-09-04T14:48:06.986285Z",
"structure_string": "Ho1 Si2 Rh3\n1.0\n2.757884 -4.776795 0.000000\n2.757884 4.776795 0.000000\n0.000000 0.000000 3.684192\nHo Si Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n",
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],
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"density": 9.063392941184997,
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"volume": 97.06995978217171,
"volume_molar": 9.742816022929617,
"formula_full": "Ho1 Si2 Rh3",
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{
"id": "mp-772930",
"created_at": "2022-09-04T14:48:06.992799Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.662556 0.000000 0.000000\n0.091987 8.855228 0.000000\n0.082161 0.294250 10.310274\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.756727 0.918274 0.119028 Na\n0.754377 0.918395 0.619963 Na\n0.000451 0.739512 0.374476 Na\n0.499956 0.739946 0.375360 Na\n0.499198 0.740452 0.873550 Na\n0.496692 0.258625 0.124459 Na\n0.497125 0.261665 0.622321 Na\n0.003880 0.260603 0.626070 Na\n0.983981 0.724429 0.881515 Li\n0.014585 0.271170 0.123488 Li\n0.241361 0.093074 0.373507 Li\n0.236012 0.089102 0.875109 Li\n0.249620 0.649232 0.107081 Fe\n0.247427 0.648089 0.609845 Fe\n0.752491 0.351646 0.387942 Fe\n0.752401 0.348876 0.891178 Fe\n0.755930 0.583027 0.145881 P\n0.753535 0.588318 0.649149 P\n0.247241 0.404634 0.349463 P\n0.244992 0.410998 0.854183 P\n0.240896 0.954043 0.135221 C\n0.247458 0.946713 0.640214 C\n0.753629 0.060259 0.361900 C\n0.759606 0.052632 0.866307 C\n0.746720 0.915229 0.353770 O\n0.773647 0.906889 0.860411 O\n0.250818 0.911207 0.015449 O\n0.248461 0.907311 0.518669 O\n0.247063 0.851607 0.229247 O\n0.240097 0.843150 0.732286 O\n0.935197 0.684483 0.100494 O\n0.561944 0.670848 0.103637 O\n0.936075 0.684137 0.601933 O\n0.562251 0.683447 0.612791 O\n0.753873 0.565657 0.297172 O\n0.252426 0.559421 0.415640 O\n0.764000 0.567798 0.800280 O\n0.228427 0.568754 0.915293 O\n0.770559 0.424568 0.087082 O\n0.232360 0.429840 0.199133 O\n0.750187 0.432635 0.585549 O\n0.242442 0.433734 0.703780 O\n0.437304 0.307025 0.382022 O\n0.069019 0.304846 0.397886 O\n0.439246 0.322748 0.893977 O\n0.070322 0.303992 0.899165 O\n0.762608 0.146815 0.258404 O\n0.754945 0.137193 0.760689 O\n0.751624 0.122581 0.475395 O\n0.749536 0.118519 0.977257 O\n0.225499 0.094959 0.164102 O\n0.253776 0.086892 0.671279 O\n",
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"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
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},
{
"id": "mp-1224874",
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"structure_string": "Gd2 Si3\n1.0\n1.990569 -3.447767 0.000000\n1.990569 3.447767 0.000000\n0.000000 0.000000 8.000023\nGd Si\n2 3\ndirect\n0.000000 0.000000 0.242659 Gd\n0.000000 0.000000 0.757341 Gd\n0.333333 0.666667 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.666667 0.333333 0.500000 Si\n",
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},
{
"id": "mp-1046817",
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"structure_string": "Ca8 Ni10 Te6 O36\n1.0\n4.467554 7.982934 0.000000\n-4.467554 7.982934 0.000000\n0.000000 0.659992 10.493594\nCa Ni Te O\n8 10 6 36\ndirect\n0.322714 0.039245 0.092300 Ca\n0.344529 0.661964 0.917504 Ca\n0.960755 0.677286 0.407700 Ca\n0.338036 0.655471 0.582496 Ca\n0.661964 0.344529 0.417504 Ca\n0.039245 0.322714 0.592300 Ca\n0.677286 0.960755 0.907700 Ca\n0.655471 0.338036 0.082496 Ca\n0.318770 0.995378 0.731798 Ni\n0.995378 0.318770 0.231798 Ni\n0.136731 0.521622 0.060542 Ni\n0.521622 0.136731 0.560542 Ni\n0.478378 0.863269 0.439458 Ni\n0.828868 0.171132 0.750000 Ni\n0.171132 0.828868 0.250000 Ni\n0.863269 0.478378 0.939458 Ni\n0.681230 0.004622 0.268202 Ni\n0.004622 0.681230 0.768202 Ni\n0.681883 0.661029 0.683602 Te\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.661029 0.681883 0.183602 Te\n0.318117 0.338971 0.316398 Te\n0.338971 0.318117 0.816398 Te\n0.902664 0.611182 0.608404 O\n0.223396 0.963716 0.559954 O\n0.430613 0.789687 0.268445 O\n0.915927 0.953923 0.163797 O\n0.036284 0.776604 0.940046 O\n0.046077 0.084073 0.336203 O\n0.602394 0.608521 0.032677 O\n0.866070 0.226090 0.568129 O\n0.133930 0.773910 0.431871 O\n0.231170 0.288073 0.168902 O\n0.455340 0.735409 0.759023 O\n0.768830 0.711927 0.831098 O\n0.776604 0.036284 0.440046 O\n0.557029 0.900653 0.614421 O\n0.264591 0.544660 0.740977 O\n0.397606 0.391479 0.967323 O\n0.544660 0.264591 0.240977 O\n0.099347 0.442971 0.885579 O\n0.210313 0.569387 0.231555 O\n0.735409 0.455340 0.259023 O\n0.611182 0.902664 0.108404 O\n0.442971 0.099347 0.385579 O\n0.773910 0.133930 0.931871 O\n0.608521 0.602394 0.532677 O\n0.569387 0.210313 0.731555 O\n0.953923 0.915927 0.663797 O\n0.288073 0.231170 0.668902 O\n0.391479 0.397606 0.467323 O\n0.963716 0.223396 0.059954 O\n0.900653 0.557029 0.114421 O\n0.097336 0.388818 0.391596 O\n0.084073 0.046077 0.836203 O\n0.226090 0.866070 0.068129 O\n0.711927 0.768830 0.331098 O\n0.789687 0.430613 0.768445 O\n0.388818 0.097336 0.891596 O\n",
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