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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",
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],
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"density": 3.475931225558532,
"density_atomic": 0.0350381436845927,
"volume": 2283.2259813803535,
"volume_molar": 17.187385308452033,
"formula_full": "Tl12 Cr8 P12 S48",
"formula_reduced": "Tl3Cr2(PS4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -430.41353302,
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"updated_at": "2021-11-28T01:38:31.924000Z",
"spacegroup": 14
},
{
"id": "mp-1025393",
"created_at": "2022-09-04T14:48:06.978119Z",
"structure_string": "Tm2 Si4 Ni2\n1.0\n1.961434 -8.255440 0.000000\n1.961434 8.255440 0.000000\n0.000000 0.000000 3.925774\nTm Si Ni\n2 4 2\ndirect\n0.605517 0.394483 0.250000 Tm\n0.394483 0.605517 0.750000 Tm\n0.960363 0.039637 0.250000 Si\n0.039637 0.960363 0.750000 Si\n0.249139 0.750861 0.250000 Si\n0.750861 0.249139 0.750000 Si\n0.824462 0.175538 0.250000 Ni\n0.175538 0.824462 0.750000 Ni\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.413446240314768,
"density_atomic": 0.06292464475607772,
"volume": 127.13619649362109,
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"formula_full": "Tm2 Si4 Ni2",
"formula_reduced": "TmSi2Ni",
"formula_anonymous": "ABC2",
"energy": -48.72829206,
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"spacegroup": 63
},
{
"id": "mp-510725",
"created_at": "2022-09-04T14:48:06.978490Z",
"structure_string": "Sr2 V6 O14\n1.0\n-5.369331 0.000001 -0.000001\n-0.000001 -0.000001 -5.665987\n0.000002 -10.614405 -0.000001\nSr V O\n2 6 14\ndirect\n0.250000 0.145536 0.250000 Sr\n0.750000 0.854491 0.750000 Sr\n0.750000 0.576958 0.250000 V\n0.750000 0.383782 0.980083 V\n0.750000 0.383782 0.519917 V\n0.250000 0.422898 0.750000 V\n0.250000 0.616267 0.019865 V\n0.250000 0.616267 0.480135 V\n0.750000 0.869970 0.250000 O\n0.250000 0.129799 0.750000 O\n0.250000 0.898868 0.059999 O\n0.750000 0.101179 0.939974 O\n0.750000 0.101179 0.560026 O\n0.250000 0.898868 0.440001 O\n0.513113 0.451979 0.119700 O\n0.013125 0.548060 0.880262 O\n0.486875 0.548060 0.619738 O\n0.986888 0.451979 0.380300 O\n0.486875 0.548060 0.880262 O\n0.986888 0.451979 0.119700 O\n0.513112 0.451979 0.380300 O\n0.013125 0.548060 0.619738 O\n",
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"elements": [
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"V",
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],
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"volume": 322.9173692054428,
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"formula_full": "Sr2 V6 O14",
"formula_reduced": "SrV3O7",
"formula_anonymous": "AB3C7",
"energy": -186.78436268,
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"updated_at": "2021-11-28T01:38:32.033000Z",
"spacegroup": 59
},
{
"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",
"nsites": 32,
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"elements": [
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],
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"density": 3.0547204164324038,
"density_atomic": 0.0887735249781103,
"volume": 360.46783101032133,
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"formula_full": "Li4 Ti4 P4 O20",
"formula_reduced": "LiTiPO5",
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"energy": -256.88950801,
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"updated_at": "2021-11-28T01:38:24.586000Z",
"spacegroup": 2
},
{
"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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"spacegroup": 15
},
{
"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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"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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},
{
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}