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{
"id": "mp-722501",
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"structure_string": "Sn4 H12 S16 N16 Cl20 O4\n1.0\n24.375605 0.000000 0.000000\n0.000000 6.842850 0.000000\n0.000000 1.932069 9.156727\nSn H S N Cl O\n4 12 16 16 20 4\ndirect\n0.362017 0.522004 0.751395 Sn\n0.862017 0.977996 0.248605 Sn\n0.637983 0.477996 0.248605 Sn\n0.137983 0.022004 0.751395 Sn\n0.390867 0.933063 0.492550 H\n0.890867 0.566937 0.507450 H\n0.609133 0.066937 0.507450 H\n0.109133 0.433063 0.492550 H\n0.284539 0.213105 0.740383 H\n0.784539 0.286895 0.259617 H\n0.715461 0.786895 0.259617 H\n0.215461 0.713105 0.740383 H\n0.342927 0.110042 0.737664 H\n0.842927 0.389958 0.262336 H\n0.657073 0.889958 0.262336 H\n0.157073 0.610042 0.737664 H\n0.342717 0.176489 0.325322 S\n0.842717 0.323511 0.674678 S\n0.657283 0.823511 0.674678 S\n0.157283 0.676489 0.325322 S\n0.322888 0.856046 0.159707 S\n0.822888 0.643954 0.840293 S\n0.677112 0.143954 0.840293 S\n0.177112 0.356046 0.159707 S\n0.442380 0.758195 0.176899 S\n0.942380 0.741805 0.823101 S\n0.557620 0.241805 0.823101 S\n0.057620 0.258195 0.176899 S\n0.458391 0.095503 0.328316 S\n0.958391 0.404497 0.671684 S\n0.541609 0.904497 0.671684 S\n0.041609 0.595503 0.328316 S\n0.397070 0.056550 0.410450 N\n0.897070 0.443450 0.589550 N\n0.602930 0.943450 0.589550 N\n0.102930 0.556550 0.410450 N\n0.314874 0.051126 0.219060 N\n0.814874 0.448874 0.780940 N\n0.685126 0.948874 0.780940 N\n0.185126 0.551126 0.219060 N\n0.377846 0.729505 0.194707 N\n0.877846 0.770495 0.805293 N\n0.622154 0.270495 0.805293 N\n0.122154 0.229505 0.194707 N\n0.470520 0.932972 0.232132 N\n0.970520 0.567028 0.767868 N\n0.529480 0.067028 0.767868 N\n0.029480 0.432972 0.232132 N\n0.416214 0.316180 0.941832 Cl\n0.916214 0.183820 0.058168 Cl\n0.583786 0.683820 0.058168 Cl\n0.083786 0.816180 0.941832 Cl\n0.285865 0.523467 0.920925 Cl\n0.785865 0.976533 0.079075 Cl\n0.714135 0.476533 0.079075 Cl\n0.214135 0.023467 0.920925 Cl\n0.302521 0.698773 0.556087 Cl\n0.802521 0.801227 0.443913 Cl\n0.697479 0.301227 0.443913 Cl\n0.197479 0.198773 0.556087 Cl\n0.431426 0.495007 0.569964 Cl\n0.931426 0.004993 0.430036 Cl\n0.568574 0.504993 0.430036 Cl\n0.068574 0.995007 0.569964 Cl\n0.399234 0.844406 0.790528 Cl\n0.899234 0.655594 0.209472 Cl\n0.600766 0.155594 0.209472 Cl\n0.100766 0.344406 0.790528 Cl\n0.322282 0.236229 0.703462 O\n0.822282 0.263771 0.296538 O\n0.677718 0.763771 0.296538 O\n0.177718 0.736229 0.703462 O\n",
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"formula_full": "Sn4 H12 S16 N16 Cl20 O4",
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{
"id": "mp-757260",
"created_at": "2022-09-04T14:42:53.580259Z",
"structure_string": "Li24 Mn4 Si4 O24\n1.0\n8.273528 0.000000 0.000000\n0.000000 8.273528 0.000000\n0.000000 0.000000 8.273528\nLi Mn Si O\n24 4 4 24\ndirect\n0.020135 0.172068 0.334260 Li\n0.003701 0.236515 0.726620 Li\n0.172068 0.334260 0.020135 Li\n0.165740 0.979865 0.672068 Li\n0.273380 0.503701 0.263485 Li\n0.236515 0.726620 0.003701 Li\n0.263485 0.273380 0.503701 Li\n0.226620 0.496299 0.763485 Li\n0.334260 0.020135 0.172068 Li\n0.327932 0.665740 0.520135 Li\n0.496299 0.763485 0.226620 Li\n0.479865 0.827932 0.834260 Li\n0.520135 0.327932 0.665740 Li\n0.503701 0.263485 0.273380 Li\n0.672068 0.165740 0.979865 Li\n0.665740 0.520135 0.327932 Li\n0.773380 0.996299 0.736515 Li\n0.736515 0.773380 0.996299 Li\n0.763485 0.226620 0.496299 Li\n0.726620 0.003701 0.236515 Li\n0.834260 0.479865 0.827932 Li\n0.827932 0.834260 0.479865 Li\n0.996299 0.736515 0.773380 Li\n0.979865 0.672068 0.165740 Li\n0.126409 0.873591 0.373591 Mn\n0.373591 0.126409 0.873591 Mn\n0.626409 0.626409 0.626409 Mn\n0.873591 0.373591 0.126409 Mn\n0.992644 0.507356 0.492644 Si\n0.507356 0.492644 0.992644 Si\n0.492644 0.992644 0.507356 Si\n0.007356 0.007356 0.007356 Si\n0.010496 0.510496 0.989504 O\n0.124498 0.899271 0.887259 O\n0.100729 0.387259 0.375502 O\n0.122990 0.122990 0.122990 O\n0.112741 0.624498 0.600729 O\n0.238048 0.261952 0.738048 O\n0.261952 0.738048 0.238048 O\n0.387259 0.375502 0.100729 O\n0.377010 0.877010 0.622990 O\n0.399271 0.612741 0.875502 O\n0.375502 0.100729 0.387259 O\n0.489504 0.489504 0.489504 O\n0.510496 0.989504 0.010496 O\n0.624498 0.600729 0.112741 O\n0.600729 0.112741 0.624498 O\n0.622990 0.377010 0.877010 O\n0.612741 0.875502 0.399271 O\n0.738048 0.238048 0.261952 O\n0.761952 0.761952 0.761952 O\n0.887259 0.124498 0.899271 O\n0.877010 0.622990 0.377010 O\n0.899271 0.887259 0.124498 O\n0.875502 0.399271 0.612741 O\n0.989504 0.010496 0.510496 O\n",
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"elements": [
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"formula_full": "Li24 Mn4 Si4 O24",
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"updated_at": "2021-11-28T01:35:55.380000Z",
"spacegroup": 198
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{
"id": "mp-1202142",
"created_at": "2022-09-04T14:43:51.244354Z",
"structure_string": "Cr8 N24 O32\n1.0\n7.826216 0.000000 0.000000\n0.000000 9.644101 0.000000\n0.000000 1.982606 16.119332\nCr N O\n8 24 32\ndirect\n0.658809 0.290792 0.126215 Cr\n0.158809 0.209208 0.873785 Cr\n0.341191 0.709208 0.873785 Cr\n0.841191 0.790792 0.126215 Cr\n0.126958 0.296186 0.375650 Cr\n0.626958 0.203814 0.624350 Cr\n0.873042 0.703814 0.624350 Cr\n0.373042 0.796186 0.375650 Cr\n0.413157 0.164077 0.132626 N\n0.913157 0.335923 0.867374 N\n0.586843 0.835923 0.867374 N\n0.086843 0.664077 0.132626 N\n0.840149 0.370426 0.121179 N\n0.340149 0.129574 0.878821 N\n0.159851 0.629574 0.878821 N\n0.659851 0.870426 0.121179 N\n0.521583 0.445028 0.124832 N\n0.021583 0.054972 0.875168 N\n0.478417 0.554972 0.875168 N\n0.978417 0.945028 0.124832 N\n0.924162 0.399245 0.374475 N\n0.424162 0.100755 0.625525 N\n0.075838 0.600755 0.625525 N\n0.575838 0.899245 0.374475 N\n0.351288 0.234531 0.378853 N\n0.851288 0.265469 0.621147 N\n0.648712 0.765469 0.621147 N\n0.148712 0.734531 0.378853 N\n0.031218 0.132306 0.369050 N\n0.531218 0.367694 0.630950 N\n0.968782 0.867694 0.630950 N\n0.468782 0.632306 0.369050 N\n0.618215 0.292894 0.002616 O\n0.118215 0.207106 0.997384 O\n0.381785 0.707106 0.997384 O\n0.881785 0.792894 0.002616 O\n0.696230 0.176235 0.030272 O\n0.196230 0.323765 0.969728 O\n0.303770 0.823765 0.969728 O\n0.803770 0.676235 0.030272 O\n0.635901 0.257776 0.251289 O\n0.135901 0.242224 0.748711 O\n0.364099 0.742224 0.748711 O\n0.864099 0.757776 0.251289 O\n0.709239 0.147759 0.226889 O\n0.209239 0.352241 0.773111 O\n0.290761 0.852241 0.773111 O\n0.790761 0.647759 0.226889 O\n0.145460 0.338641 0.248017 O\n0.645460 0.161359 0.751983 O\n0.854540 0.661359 0.751983 O\n0.354540 0.838641 0.248017 O\n0.208465 0.447980 0.276250 O\n0.708465 0.052020 0.723750 O\n0.791535 0.552020 0.723750 O\n0.291535 0.947980 0.276250 O\n0.122337 0.264909 0.503108 O\n0.622337 0.235091 0.496892 O\n0.877663 0.735091 0.496892 O\n0.377663 0.764909 0.503108 O\n0.187984 0.388852 0.485990 O\n0.687984 0.111148 0.514010 O\n0.812016 0.611148 0.514010 O\n0.312016 0.888852 0.485990 O\n",
"nsites": 64,
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"formula_full": "Cr8 N24 O32",
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{
"id": "mp-18703",
"created_at": "2022-09-04T14:44:11.422994Z",
"structure_string": "Ba4 Mn4 P8 O28\n1.0\n5.645387 0.000000 -0.022751\n0.000000 8.697096 0.000000\n-0.034089 0.000000 13.152002\nBa Mn P O\n4 4 8 28\ndirect\n0.781712 0.354642 0.219379 Ba\n0.718287 0.854642 0.280621 Ba\n0.218288 0.645358 0.780621 Ba\n0.281713 0.145358 0.719379 Ba\n0.683490 0.840973 0.607345 Mn\n0.316510 0.159027 0.392655 Mn\n0.816510 0.340973 0.892655 Mn\n0.183490 0.659027 0.107345 Mn\n0.310507 0.305202 0.019160 P\n0.189493 0.805202 0.480840 P\n0.689493 0.694798 0.980840 P\n0.810507 0.194798 0.519160 P\n0.251760 0.548744 0.335849 P\n0.751760 0.951256 0.835849 P\n0.748240 0.451256 0.664151 P\n0.248240 0.048743 0.164151 P\n0.235642 0.627199 0.447577 O\n0.264358 0.127199 0.052423 O\n0.764358 0.372801 0.552423 O\n0.735642 0.872802 0.947577 O\n0.500446 0.577386 0.295079 O\n0.999553 0.077387 0.204921 O\n0.499554 0.422613 0.704921 O\n0.000447 0.922613 0.795079 O\n0.183471 0.407816 0.097372 O\n0.316529 0.907816 0.402628 O\n0.816529 0.592184 0.902628 O\n0.683471 0.092184 0.597372 O\n0.803907 0.684330 0.087141 O\n0.696092 0.184329 0.412859 O\n0.196093 0.315671 0.912859 O\n0.303908 0.815671 0.587141 O\n0.561778 0.875434 0.766796 O\n0.938222 0.375434 0.733204 O\n0.438222 0.124567 0.233204 O\n0.061778 0.624567 0.266796 O\n0.808076 0.620841 0.648699 O\n0.691924 0.120842 0.851301 O\n0.420472 0.669361 0.979676 O\n0.308076 0.879158 0.148699 O\n0.920473 0.830639 0.479676 O\n0.579528 0.330639 0.020324 O\n0.079527 0.169361 0.520324 O\n0.191924 0.379158 0.351301 O\n",
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"formula_full": "Ba4 Mn4 P8 O28",
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{
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"structure_string": "Nb12 B12 Os12\n1.0\n3.116392 0.000000 0.000000\n0.000000 9.109682 0.000000\n0.000000 0.000000 15.846856\nNb B Os\n12 12 12\ndirect\n0.000000 0.800876 0.495813 Nb\n0.000000 0.199124 0.504187 Nb\n0.000000 0.300876 0.004187 Nb\n0.000000 0.699124 0.995813 Nb\n0.000000 0.516462 0.593423 Nb\n0.000000 0.483538 0.406577 Nb\n0.000000 0.016462 0.906577 Nb\n0.000000 0.983538 0.093423 Nb\n0.000000 0.686804 0.202646 Nb\n0.000000 0.313196 0.797354 Nb\n0.000000 0.186804 0.297354 Nb\n0.000000 0.813196 0.702646 Nb\n0.500000 0.607145 0.496793 B\n0.500000 0.392855 0.503207 B\n0.500000 0.107145 0.003207 B\n0.500000 0.892855 0.996793 B\n0.000000 0.610766 0.832431 B\n0.000000 0.389234 0.167569 B\n0.000000 0.110766 0.667569 B\n0.000000 0.889234 0.332431 B\n0.500000 0.715597 0.598168 B\n0.500000 0.284403 0.401832 B\n0.500000 0.215597 0.901832 B\n0.500000 0.784403 0.098168 B\n0.500000 0.718632 0.355456 Os\n0.500000 0.281368 0.644544 Os\n0.500000 0.218632 0.144544 Os\n0.500000 0.781368 0.855456 Os\n0.500000 0.515197 0.094250 Os\n0.500000 0.484803 0.905750 Os\n0.500000 0.015197 0.405750 Os\n0.500000 0.984803 0.594250 Os\n0.500000 0.561624 0.734763 Os\n0.500000 0.438376 0.265237 Os\n0.500000 0.061624 0.765237 Os\n0.500000 0.938376 0.234763 Os\n",
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{
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"structure_string": "Sc4 V4 Te8 O32\n1.0\n0.000000 -5.195174 0.000000\n-8.211572 0.000000 0.579488\n0.202523 0.000000 -16.887877\nSc V Te O\n4 4 8 32\ndirect\n0.727911 0.339796 0.326775 Sc\n0.772089 0.839796 0.826775 Sc\n0.272089 0.660204 0.673225 Sc\n0.227911 0.160204 0.173225 Sc\n0.210485 0.146352 0.427611 V\n0.289515 0.646352 0.927611 V\n0.789515 0.853648 0.572389 V\n0.710485 0.353648 0.072389 V\n0.249448 0.555933 0.222742 Te\n0.250552 0.055933 0.722742 Te\n0.750552 0.444067 0.777258 Te\n0.749448 0.944067 0.277258 Te\n0.855341 0.364185 0.568958 Te\n0.644659 0.864185 0.068958 Te\n0.144659 0.635815 0.431042 Te\n0.355341 0.135815 0.931042 Te\n0.539249 0.530740 0.286970 O\n0.960751 0.030740 0.786970 O\n0.460751 0.469260 0.713030 O\n0.039249 0.969260 0.213030 O\n0.066788 0.361477 0.248495 O\n0.433212 0.861477 0.748495 O\n0.933212 0.638523 0.751505 O\n0.566788 0.138523 0.251505 O\n0.096795 0.198078 0.530455 O\n0.403205 0.698078 0.030455 O\n0.903205 0.801922 0.469545 O\n0.596795 0.301922 0.969545 O\n0.922115 0.317689 0.678462 O\n0.577885 0.817689 0.178462 O\n0.077885 0.682311 0.321538 O\n0.422115 0.182311 0.821538 O\n0.096817 0.539041 0.573289 O\n0.403183 0.039041 0.073289 O\n0.903183 0.460959 0.426711 O\n0.596817 0.960959 0.926711 O\n0.937700 0.127350 0.360695 O\n0.562300 0.627350 0.860695 O\n0.062300 0.872650 0.639305 O\n0.437700 0.372650 0.139305 O\n0.420989 0.297440 0.403973 O\n0.079011 0.797440 0.903973 O\n0.579011 0.702560 0.596027 O\n0.920989 0.202560 0.096027 O\n0.363321 0.969633 0.420709 O\n0.136679 0.469633 0.920709 O\n0.636679 0.030367 0.579291 O\n0.863321 0.530367 0.079291 O\n",
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"energy_per_atom": -5.719279471774194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.08332725,
"band_gap": 0.6016000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0769343,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.568000Z",
"spacegroup": 14
}
]
}