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{
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{
"id": "mp-1202582",
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"structure_string": "Mo4 Rh4 N20 Cl4 O16\n1.0\n5.477363 0.000000 0.000000\n0.000000 11.498649 0.000000\n0.000000 0.000000 13.532258\nMo Rh N Cl O\n4 4 20 4 16\ndirect\n0.250000 0.413686 0.588362 Mo\n0.250000 0.086314 0.088362 Mo\n0.750000 0.586314 0.411638 Mo\n0.750000 0.913686 0.911638 Mo\n0.750000 0.361904 0.843442 Rh\n0.750000 0.138096 0.343442 Rh\n0.250000 0.638096 0.156558 Rh\n0.250000 0.861904 0.656558 Rh\n0.491548 0.518388 0.834426 N\n0.008452 0.981612 0.334426 N\n0.991548 0.481612 0.165574 N\n0.508452 0.018388 0.665574 N\n0.508452 0.481612 0.165574 N\n0.991548 0.018388 0.665574 N\n0.008452 0.518388 0.834426 N\n0.491548 0.981612 0.334426 N\n0.750000 0.301214 0.679891 N\n0.750000 0.198786 0.179891 N\n0.250000 0.698786 0.320109 N\n0.250000 0.801214 0.820109 N\n0.489833 0.281067 0.867677 N\n0.010167 0.218933 0.367677 N\n0.989833 0.718933 0.132323 N\n0.510167 0.781067 0.632323 N\n0.510167 0.718933 0.132323 N\n0.989833 0.781067 0.632323 N\n0.010167 0.281067 0.867677 N\n0.489833 0.218933 0.367677 N\n0.750000 0.524652 0.124337 Cl\n0.750000 0.975348 0.624337 Cl\n0.250000 0.475348 0.875663 Cl\n0.250000 0.024652 0.375663 Cl\n0.951918 0.334011 0.629183 O\n0.548082 0.165989 0.129183 O\n0.451918 0.665989 0.370817 O\n0.048082 0.834011 0.870817 O\n0.048082 0.665989 0.370817 O\n0.451918 0.834011 0.870817 O\n0.548082 0.334011 0.629183 O\n0.951918 0.165989 0.129183 O\n0.250000 0.553672 0.629470 O\n0.250000 0.946328 0.129470 O\n0.750000 0.446328 0.370530 O\n0.750000 0.053672 0.870530 O\n0.250000 0.422905 0.461577 O\n0.250000 0.077095 0.961577 O\n0.750000 0.577095 0.538423 O\n0.750000 0.922905 0.038423 O\n",
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"formula_full": "Mo4 Rh4 N20 Cl4 O16",
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},
{
"id": "mp-1192538",
"created_at": "2022-09-04T14:43:09.711915Z",
"structure_string": "K4 Sn12 As12\n1.0\n0.000000 -4.174021 0.000000\n-10.406726 0.000000 0.000000\n0.000000 0.000000 -19.620978\nK Sn As\n4 12 12\ndirect\n0.750000 0.285009 0.958634 K\n0.750000 0.785009 0.541366 K\n0.250000 0.714991 0.041366 K\n0.250000 0.214991 0.458634 K\n0.750000 0.171311 0.648834 Sn\n0.750000 0.671311 0.851166 Sn\n0.250000 0.828689 0.351166 Sn\n0.250000 0.328689 0.148834 Sn\n0.750000 0.110182 0.258285 Sn\n0.750000 0.610182 0.241715 Sn\n0.250000 0.889818 0.741715 Sn\n0.250000 0.389818 0.758285 Sn\n0.750000 0.982352 0.121687 Sn\n0.750000 0.482352 0.378313 Sn\n0.250000 0.017648 0.878313 Sn\n0.250000 0.517648 0.621687 Sn\n0.750000 0.484377 0.120698 As\n0.750000 0.984377 0.379302 As\n0.250000 0.515623 0.879302 As\n0.250000 0.015623 0.620698 As\n0.750000 0.373765 0.568173 As\n0.750000 0.873765 0.931827 As\n0.250000 0.626235 0.431827 As\n0.250000 0.126235 0.068173 As\n0.750000 0.226424 0.781156 As\n0.750000 0.726424 0.718844 As\n0.250000 0.773576 0.218844 As\n0.250000 0.273576 0.281156 As\n",
"nsites": 28,
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"elements": [
"K",
"Sn",
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],
"chemical_system": "As-K-Sn",
"density": 4.831773241235692,
"density_atomic": 0.032852515636746286,
"volume": 852.2939402753487,
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"formula_full": "K4 Sn12 As12",
"formula_reduced": "K(SnAs)3",
"formula_anonymous": "AB3C3",
"energy": -115.54125091,
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"updated_at": "2021-11-28T01:36:01.607000Z",
"spacegroup": 62
},
{
"id": "mp-1041768",
"created_at": "2022-09-04T14:45:58.289814Z",
"structure_string": "Mg6 Cr12 Cu6 O42\n1.0\n8.411672 0.000000 0.000000\n0.000000 9.902750 0.000000\n0.000000 0.786212 10.231955\nMg Cr Cu O\n6 12 6 42\ndirect\n0.432911 0.848444 0.572441 Mg\n0.925155 0.500000 0.750000 Mg\n0.432911 0.151556 0.927559 Mg\n0.074845 0.500000 0.250000 Mg\n0.567089 0.151556 0.427559 Mg\n0.567089 0.848444 0.072441 Mg\n0.223368 0.832532 0.287032 Cr\n0.740836 0.834751 0.377348 Cr\n0.259164 0.834751 0.877348 Cr\n0.776632 0.832532 0.787032 Cr\n0.273950 0.514549 0.958081 Cr\n0.740836 0.165249 0.122652 Cr\n0.726050 0.514549 0.458081 Cr\n0.259164 0.165249 0.622652 Cr\n0.273950 0.485451 0.541919 Cr\n0.726050 0.485451 0.041919 Cr\n0.776632 0.167468 0.712968 Cr\n0.223368 0.167468 0.212968 Cr\n0.936114 0.194845 0.409849 Cu\n0.063886 0.805155 0.590151 Cu\n0.445072 0.500000 0.250000 Cu\n0.936114 0.805155 0.090151 Cu\n0.554928 0.500000 0.750000 Cu\n0.063886 0.194845 0.909849 Cu\n0.761419 0.809057 0.955659 O\n0.757473 0.165644 0.290132 O\n0.851425 0.000000 0.750000 O\n0.901038 0.495222 0.114251 O\n0.401425 0.058999 0.567239 O\n0.918511 0.728341 0.721472 O\n0.356104 0.681177 0.930005 O\n0.098962 0.495222 0.614251 O\n0.731506 0.516021 0.874398 O\n0.401425 0.941001 0.932761 O\n0.731506 0.483979 0.625602 O\n0.410685 0.419310 0.880232 O\n0.914676 0.143407 0.045468 O\n0.081489 0.728341 0.221472 O\n0.643896 0.318823 0.069995 O\n0.356104 0.318823 0.569995 O\n0.918511 0.271659 0.778528 O\n0.598575 0.941001 0.432761 O\n0.238581 0.809057 0.455659 O\n0.589315 0.580690 0.119768 O\n0.393767 0.186578 0.290755 O\n0.268494 0.483979 0.125602 O\n0.085324 0.143407 0.545468 O\n0.268494 0.516021 0.374398 O\n0.901038 0.504778 0.385749 O\n0.589315 0.419310 0.380232 O\n0.098962 0.504778 0.885749 O\n0.606233 0.186578 0.790755 O\n0.606233 0.813422 0.709245 O\n0.085324 0.856593 0.954532 O\n0.081489 0.271659 0.278528 O\n0.761419 0.190943 0.544341 O\n0.148575 0.000000 0.250000 O\n0.242527 0.165644 0.790132 O\n0.598575 0.058999 0.067239 O\n0.914676 0.856593 0.454532 O\n0.238581 0.190943 0.044341 O\n0.757473 0.834356 0.209868 O\n0.410685 0.580690 0.619768 O\n0.643896 0.681177 0.430005 O\n0.242527 0.834356 0.709868 O\n0.393767 0.813422 0.209245 O\n",
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"elements": [
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"O"
],
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"density_atomic": 0.07743675922173111,
"volume": 852.3083954355154,
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"formula_full": "Mg6 Cr12 Cu6 O42",
"formula_reduced": "MgCr2CuO7",
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"energy": -478.13633071,
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"spacegroup": 13
},
{
"id": "mp-697905",
"created_at": "2022-09-04T14:39:09.761123Z",
"structure_string": "La8 Mg16 Ni8 H56\n1.0\n4.674816 0.000000 0.000000\n0.000000 13.968066 0.000000\n0.000000 9.279621 13.052791\nLa Mg Ni H\n8 16 8 56\ndirect\n0.767489 0.780348 0.507001 La\n0.267489 0.219652 0.992999 La\n0.232511 0.219652 0.492999 La\n0.732511 0.780348 0.007001 La\n0.758749 0.719101 0.787977 La\n0.258749 0.280899 0.712023 La\n0.241251 0.280899 0.212023 La\n0.741251 0.719101 0.287977 La\n0.258769 0.906571 0.590373 Mg\n0.758769 0.093429 0.909627 Mg\n0.741231 0.093429 0.409627 Mg\n0.241231 0.906571 0.090373 Mg\n0.253078 0.899875 0.788424 Mg\n0.753078 0.100125 0.711576 Mg\n0.746922 0.100125 0.211576 Mg\n0.246922 0.899875 0.288424 Mg\n0.236228 0.592876 0.498937 Mg\n0.736228 0.407124 0.001063 Mg\n0.763772 0.407124 0.501063 Mg\n0.263772 0.592876 0.998937 Mg\n0.260631 0.599541 0.691049 Mg\n0.760631 0.400459 0.808951 Mg\n0.739369 0.400459 0.308951 Mg\n0.239369 0.599541 0.191049 Mg\n0.778109 0.995360 0.613635 Ni\n0.278109 0.004640 0.886365 Ni\n0.221891 0.004640 0.386365 Ni\n0.721891 0.995360 0.113635 Ni\n0.724863 0.504809 0.608428 Ni\n0.224863 0.495191 0.891572 Ni\n0.275137 0.495191 0.391572 Ni\n0.775137 0.504809 0.108428 Ni\n0.726209 0.894503 0.598388 H\n0.226209 0.105497 0.901612 H\n0.273791 0.105497 0.401612 H\n0.773791 0.894503 0.098388 H\n0.697241 0.122230 0.518239 H\n0.197241 0.877770 0.981761 H\n0.302759 0.877770 0.481761 H\n0.802759 0.122230 0.018239 H\n0.099449 0.014972 0.631980 H\n0.599449 0.985028 0.868020 H\n0.900551 0.985028 0.368020 H\n0.400551 0.014972 0.131980 H\n0.631161 0.956251 0.717641 H\n0.131161 0.043749 0.782359 H\n0.368839 0.043749 0.282359 H\n0.868839 0.956251 0.217641 H\n0.727131 0.604588 0.488878 H\n0.227131 0.395412 0.011122 H\n0.272869 0.395412 0.511122 H\n0.772869 0.604588 0.988878 H\n0.782593 0.376730 0.642084 H\n0.282593 0.623270 0.857916 H\n0.217407 0.623270 0.357916 H\n0.717407 0.376730 0.142084 H\n0.407533 0.480449 0.653860 H\n0.907533 0.519551 0.846140 H\n0.592467 0.519551 0.346140 H\n0.092467 0.480449 0.153860 H\n0.868265 0.558002 0.662060 H\n0.368265 0.441998 0.837940 H\n0.131735 0.441998 0.337940 H\n0.631735 0.558002 0.162060 H\n0.262076 0.700450 0.539517 H\n0.762076 0.299550 0.960483 H\n0.737924 0.299550 0.460483 H\n0.237924 0.700450 0.039517 H\n0.013440 0.734568 0.652272 H\n0.513440 0.265432 0.847728 H\n0.986560 0.265432 0.347728 H\n0.486560 0.734568 0.152272 H\n0.269321 0.798597 0.739132 H\n0.769321 0.201403 0.760868 H\n0.730679 0.201403 0.260868 H\n0.230679 0.798597 0.239132 H\n0.494315 0.761662 0.887704 H\n0.994315 0.238338 0.612296 H\n0.505685 0.238338 0.112296 H\n0.005685 0.761662 0.387704 H\n0.538076 0.715994 0.659347 H\n0.038076 0.284006 0.840653 H\n0.461924 0.284006 0.340653 H\n0.961924 0.715994 0.159347 H\n0.967574 0.789088 0.873166 H\n0.467574 0.210912 0.626834 H\n0.032426 0.210912 0.126834 H\n0.532426 0.789088 0.373166 H\n",
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"elements": [
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"formula_full": "La8 Mg16 Ni8 H56",
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"energy": -342.4568363,
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},
{
"id": "mp-776969",
"created_at": "2022-09-04T14:46:39.919906Z",
"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n-5.061378 0.000000 0.000000\n-0.014516 -8.733749 0.000000\n1.697778 2.804657 19.281627\nLi Ti Cr O\n32 3 13 48\ndirect\n0.984289 0.168399 0.249388 Li\n0.874142 0.374133 0.374829 Li\n0.749744 0.252121 0.000608 Li\n0.742922 0.921135 0.000699 Li\n0.991345 0.169330 0.749919 Li\n0.752187 0.577321 0.500154 Li\n0.872410 0.375396 0.876074 Li\n0.749818 0.249894 0.499836 Li\n0.747376 0.922688 0.499448 Li\n0.626772 0.125406 0.124798 Li\n0.757700 0.578600 0.999981 Li\n0.510345 0.331142 0.249736 Li\n0.626202 0.126335 0.625242 Li\n0.501768 0.000144 0.249714 Li\n0.493963 0.669659 0.249296 Li\n0.516639 0.334212 0.750734 Li\n0.372738 0.875371 0.375588 Li\n0.500097 0.000157 0.750141 Li\n0.255313 0.749000 0.999307 Li\n0.482906 0.665671 0.749321 Li\n0.243618 0.420142 0.999752 Li\n0.373971 0.873991 0.874901 Li\n0.255453 0.078583 0.499092 Li\n0.250048 0.749599 0.499858 Li\n0.123194 0.624222 0.125046 Li\n0.244743 0.421772 0.500695 Li\n0.009681 0.832325 0.250493 Li\n0.253040 0.077929 0.000204 Li\n0.127485 0.624366 0.623916 Li\n0.001183 0.498036 0.250138 Li\n0.008644 0.830704 0.750431 Li\n0.000025 0.500290 0.750014 Li\n0.868319 0.711201 0.873061 Ti\n0.369138 0.211426 0.372980 Ti\n0.131284 0.288570 0.627129 Ti\n0.879435 0.703264 0.375959 Cr\n0.869389 0.038084 0.374367 Cr\n0.880203 0.047707 0.876023 Cr\n0.629213 0.796667 0.125837 Cr\n0.620109 0.461392 0.125366 Cr\n0.620554 0.797084 0.623788 Cr\n0.630917 0.461888 0.625114 Cr\n0.379733 0.547953 0.375239 Cr\n0.368843 0.537844 0.875096 Cr\n0.380342 0.202839 0.876524 Cr\n0.122676 0.952865 0.124284 Cr\n0.129715 0.288434 0.124542 Cr\n0.120441 0.952225 0.624434 Cr\n0.964040 0.100956 0.068460 O\n0.933887 0.786868 0.068719 O\n0.925911 0.427279 0.068626 O\n0.965481 0.103772 0.568954 O\n0.816382 0.963688 0.181308 O\n0.824077 0.323279 0.181388 O\n0.935416 0.787847 0.568566 O\n0.919420 0.428964 0.567614 O\n0.785310 0.649451 0.181702 O\n0.715639 0.858844 0.319832 O\n0.813813 0.958874 0.681308 O\n0.827269 0.321015 0.684074 O\n0.687076 0.541088 0.318675 O\n0.672817 0.178770 0.315799 O\n0.782175 0.641186 0.679888 O\n0.712318 0.860400 0.818476 O\n0.468761 0.604351 0.069424 O\n0.564801 0.712282 0.431239 O\n0.580157 0.070809 0.432104 O\n0.674143 0.533017 0.819068 O\n0.686760 0.174393 0.818265 O\n0.433070 0.922339 0.067775 O\n0.416227 0.283307 0.068760 O\n0.534895 0.396234 0.430981 O\n0.462029 0.611775 0.568568 O\n0.568218 0.712344 0.931171 O\n0.566449 0.074191 0.933081 O\n0.317680 0.827195 0.182243 O\n0.333557 0.466661 0.181322 O\n0.433836 0.925490 0.567288 O\n0.431941 0.287387 0.569069 O\n0.537134 0.387943 0.931678 O\n0.280538 0.145085 0.180626 O\n0.213090 0.360505 0.318138 O\n0.313347 0.825535 0.682077 O\n0.325762 0.467120 0.681136 O\n0.186673 0.674613 0.317612 O\n0.173548 0.032720 0.318545 O\n0.287728 0.139763 0.681871 O\n0.217719 0.358911 0.820298 O\n0.066318 0.574699 0.432464 O\n0.068161 0.212604 0.430788 O\n0.172607 0.679106 0.816205 O\n0.186092 0.041288 0.818966 O\n0.037609 0.888511 0.431111 O\n0.080814 0.571243 0.932707 O\n0.064340 0.212559 0.931565 O\n0.034894 0.896222 0.931371 O\n",
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"elements": [
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],
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"volume": 852.3405625070423,
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"formula_full": "Li32 Ti3 Cr13 O48",
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"formula_anonymous": "A3B13C32D48",
"energy": -675.6597617,
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},
{
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -616.66498757,
"band_gap": 1.1293000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9994869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.795000Z",
"spacegroup": 1
},
{
"id": "mp-1096520",
"created_at": "2022-09-04T14:40:02.327212Z",
"structure_string": "Li1 Sb1 Pt2\n1.0\n-5.051881 5.462018 7.723880\n5.051881 -5.462018 7.723880\n5.051881 5.462018 -7.723880\nLi Sb Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Sb\n0.000000 0.263312 0.263312 Pt\n0.000000 0.736688 0.736688 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Sb",
"Pt"
],
"chemical_system": "Li-Pt-Sb",
"density": 1.0106599912196008,
"density_atomic": 0.0046920025900395726,
"volume": 852.5144484130099,
"volume_molar": 128.3490502069226,
"formula_full": "Li1 Sb1 Pt2",
"formula_reduced": "LiSbPt2",
"formula_anonymous": "ABC2",
"energy": -12.06202018,
"energy_per_atom": -3.015505045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.06202018,
"band_gap": 0.5508000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.442000Z",
"spacegroup": 71
}
]
}