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{
"id": "mp-8136",
"created_at": "2022-09-04T14:46:09.145057Z",
"structure_string": "Th2 S2 O2\n1.0\n3.979977 0.000000 0.000000\n0.000000 3.979977 0.000000\n0.000000 0.000000 6.787331\nTh S O\n2 2 2\ndirect\n0.500000 0.000000 0.799895 Th\n0.000000 0.500000 0.200105 Th\n0.000000 0.500000 0.637979 S\n0.500000 0.000000 0.362021 S\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Cs1 Mg14 C1\n1.0\n6.345648 0.000000 -0.000000\n-3.172824 5.495492 0.000000\n0.000000 -0.000000 10.982435\nCs Mg C\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Cs\n0.172210 0.836105 0.125000 Mg\n0.152120 0.826059 0.625000 Mg\n0.663895 0.327790 0.125000 Mg\n0.673941 0.347880 0.625000 Mg\n0.663895 0.836105 0.125000 Mg\n0.673941 0.826059 0.625000 Mg\n0.326326 0.173674 0.416720 Mg\n0.326326 0.173674 0.833280 Mg\n0.326326 0.652653 0.416720 Mg\n0.326326 0.652653 0.833280 Mg\n0.847347 0.173674 0.416720 Mg\n0.847347 0.173674 0.833280 Mg\n0.833333 0.666667 0.365440 Mg\n0.833333 0.666667 0.884560 Mg\n0.166667 0.333333 0.625000 C\n",
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{
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"created_at": "2022-09-04T14:42:18.678803Z",
"structure_string": "Si2 Hg4 O8\n1.0\n0.000000 5.612409 5.685788\n3.302271 0.000000 5.685788\n3.302271 5.612409 0.000000\nSi Hg O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.934908 0.565092 0.934908 Hg\n0.565092 0.934908 0.565092 Hg\n0.315092 0.684908 0.315092 Hg\n0.684908 0.315092 0.684908 Hg\n0.849035 0.311805 0.968128 O\n0.871032 0.968128 0.311805 O\n0.311805 0.849035 0.871032 O\n0.968128 0.871032 0.849035 O\n0.281872 0.378968 0.400965 O\n0.938195 0.400965 0.378968 O\n0.378968 0.281872 0.938195 O\n0.400965 0.938195 0.281872 O\n",
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{
"id": "mp-849504",
"created_at": "2022-09-04T14:47:23.851975Z",
"structure_string": "Ta8 Cr4 N4 O20\n1.0\n4.750628 0.000030 0.000000\n0.000060 9.509499 0.000002\n0.000001 0.000002 9.260205\nTa Cr N O\n8 4 4 20\ndirect\n0.994475 0.007539 0.337893 Ta\n0.994476 0.507522 0.337871 Ta\n0.994474 0.007539 0.662109 Ta\n0.994475 0.507522 0.662126 Ta\n0.505528 0.257512 0.162104 Ta\n0.505547 0.757534 0.162128 Ta\n0.505533 0.257510 0.837898 Ta\n0.505544 0.757537 0.837874 Ta\n0.001531 0.997605 0.000007 Cr\n0.498496 0.747613 0.500005 Cr\n0.001467 0.497721 0.999994 Cr\n0.498521 0.247736 0.500004 Cr\n0.698113 0.346119 0.999999 N\n0.698107 0.846099 0.999999 N\n0.801903 0.096117 0.499999 N\n0.801907 0.596099 0.500001 N\n0.192499 0.400847 0.499999 O\n0.192521 0.900832 0.500000 O\n0.307495 0.150841 0.000000 O\n0.307503 0.650844 0.999999 O\n0.197570 0.399168 0.831240 O\n0.197594 0.899147 0.831245 O\n0.197570 0.399168 0.168757 O\n0.197594 0.899148 0.168755 O\n0.302413 0.149151 0.331238 O\n0.302400 0.649135 0.331234 O\n0.302413 0.149150 0.668762 O\n0.302400 0.649134 0.668765 O\n0.696016 0.346023 0.330101 O\n0.695982 0.846000 0.330100 O\n0.696017 0.346024 0.669898 O\n0.695982 0.845999 0.669899 O\n0.803992 0.096009 0.169900 O\n0.803975 0.596020 0.169906 O\n0.803993 0.096010 0.830100 O\n0.803974 0.596019 0.830092 O\n",
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"formula_full": "Ta8 Cr4 N4 O20",
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"spacegroup": 31
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{
"id": "mp-1208541",
"created_at": "2022-09-04T14:48:06.977701Z",
"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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"formula_full": "Tl12 Cr8 P12 S48",
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{
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"created_at": "2022-09-04T14:48:18.688812Z",
"structure_string": "Rb1 Na1 Cd3 O4\n1.0\n1.874008 6.563784 0.000000\n-1.874008 6.563784 0.000000\n0.000000 6.514815 6.588864\nRb Na Cd O\n1 1 3 4\ndirect\n0.998664 0.998664 0.999116 Rb\n0.179845 0.179845 0.450174 Na\n0.807883 0.807883 0.555000 Cd\n0.377146 0.377146 0.805838 Cd\n0.630858 0.630858 0.191635 Cd\n0.238428 0.238428 0.151917 O\n0.766130 0.766130 0.833176 O\n0.598188 0.598188 0.646778 O\n0.402857 0.402857 0.366365 O\n",
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{
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"structure_string": "Sr1 Mg14 B1\n1.0\n6.594334 0.226358 0.000000\n-3.101135 5.371323 0.000000\n0.000000 0.000000 10.410853\nSr Mg B\n1 14 1\ndirect\n0.108666 0.304333 0.125000 Sr\n0.167983 0.333991 0.625000 Mg\n0.150406 0.825202 0.625000 Mg\n0.580313 0.268659 0.125000 Mg\n0.660522 0.337190 0.625000 Mg\n0.580313 0.811653 0.125000 Mg\n0.660522 0.823331 0.625000 Mg\n0.346482 0.171731 0.383837 Mg\n0.346482 0.171731 0.866163 Mg\n0.346482 0.674752 0.383837 Mg\n0.346482 0.674752 0.866163 Mg\n0.828762 0.164381 0.393733 Mg\n0.828762 0.164381 0.856267 Mg\n0.907492 0.703746 0.295507 Mg\n0.907492 0.703746 0.954493 Mg\n0.232841 0.866420 0.125000 B\n",
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{
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{
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"structure_string": "Zr2 V2 Si2\n1.0\n3.689126 0.000000 0.000000\n0.000000 3.689126 0.000000\n0.000000 0.000000 7.253815\nZr V Si\n2 2 2\ndirect\n0.500000 0.000000 0.640394 Zr\n0.000000 0.500000 0.359606 Zr\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.245393 Si\n0.000000 0.500000 0.754607 Si\n",
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"structure_string": "K1 Mg14 Si1 O16\n1.0\n8.593176 0.000000 -0.000000\n0.000000 8.593176 0.000000\n0.000000 0.000000 4.412012\nK Mg Si O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.249477 0.500000 Mg\n0.000000 0.750523 0.500000 Mg\n0.500000 0.247964 0.500000 Mg\n0.500000 0.752036 0.500000 Mg\n0.249477 0.000000 0.500000 Mg\n0.247964 0.500000 0.500000 Mg\n0.750523 0.000000 0.500000 Mg\n0.752036 0.500000 0.500000 Mg\n0.247491 0.247491 0.000000 Mg\n0.247491 0.752509 0.000000 Mg\n0.752509 0.247491 0.000000 Mg\n0.752509 0.752509 -0.000000 Mg\n0.500000 0.500000 0.000000 Si\n0.276602 0.000000 -0.000000 O\n0.271142 0.500000 0.000000 O\n0.723398 0.000000 0.000000 O\n0.728858 0.500000 0.000000 O\n0.251551 0.251551 0.500000 O\n0.251551 0.748449 0.500000 O\n0.748449 0.251551 0.500000 O\n0.748449 0.748449 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.276602 -0.000000 O\n0.000000 0.723398 0.000000 O\n0.500000 0.271142 0.000000 O\n0.500000 0.728858 0.000000 O\n",
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"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "K-Mg-O-Si",
"density": 3.38150006843487,
"density_atomic": 0.0982213456340798,
"volume": 325.79476277198324,
"volume_molar": 6.131193500886535,
"formula_full": "K1 Mg14 Si1 O16",
"formula_reduced": "KMg14SiO16",
"formula_anonymous": "ABC14D16",
"energy": -196.56509119,
"energy_per_atom": -6.1426590996875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.57309119,
"band_gap": 2.3117,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.902000Z",
"spacegroup": 123
},
{
"id": "mp-9569",
"created_at": "2022-09-04T14:39:47.826663Z",
"structure_string": "Ca1 Zn2 P2\n1.0\n2.023968 -3.505615 0.000000\n2.023968 3.505615 0.000000\n0.000000 0.000000 6.844612\nCa Zn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.633289 Zn\n0.666667 0.333333 0.366711 Zn\n0.666667 0.333333 0.738108 P\n0.333333 0.666667 0.261892 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"P"
],
"chemical_system": "Ca-P-Zn",
"density": 3.9807652790809263,
"density_atomic": 0.051478195398362216,
"volume": 97.12850190857847,
"volume_molar": 11.698430206027762,
"formula_full": "Ca1 Zn2 P2",
"formula_reduced": "Ca(ZnP)2",
"formula_anonymous": "AB2C2",
"energy": -18.85545942,
"energy_per_atom": -3.7710918839999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.85545942,
"band_gap": 0.875,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.249000Z",
"spacegroup": 164
},
{
"id": "mp-631519",
"created_at": "2022-09-04T14:43:36.769678Z",
"structure_string": "Tl1 B1 Cl2\n1.0\n0.000000 3.578977 3.578977\n3.578977 0.000000 3.578977\n3.578977 3.578977 0.000000\nTl B Cl\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Tl\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Cl\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"B",
"Cl"
],
"chemical_system": "B-Cl-Tl",
"density": 5.181561923669347,
"density_atomic": 0.04362679140396099,
"volume": 91.68677941410172,
"volume_molar": 13.803767286569773,
"formula_full": "Tl1 B1 Cl2",
"formula_reduced": "TlBCl2",
"formula_anonymous": "ABC2",
"energy": -11.06479772,
"energy_per_atom": -2.76619943,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.83679772,
"band_gap": 0.7963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.105000Z",
"spacegroup": 216
}
]
}