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{
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{
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{
"id": "mp-1178341",
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"structure_string": "Fe10 O11 F9\n1.0\n4.734373 0.000000 0.000000\n-0.107222 4.735302 0.000000\n-0.042429 -0.029159 15.348794\nFe O F\n10 11 9\ndirect\n0.965785 0.967793 0.000908 Fe\n0.030284 0.029895 0.200387 Fe\n0.010457 0.968506 0.398716 Fe\n0.040123 0.997883 0.598717 Fe\n0.047539 0.002667 0.800764 Fe\n0.538718 0.465247 0.101973 Fe\n0.472014 0.500561 0.493701 Fe\n0.464952 0.514675 0.304779 Fe\n0.461423 0.498104 0.698454 Fe\n0.470680 0.527733 0.901036 Fe\n0.188971 0.812502 0.296653 O\n0.190066 0.801635 0.498729 O\n0.200455 0.814013 0.700042 O\n0.183952 0.813743 0.903605 O\n0.322325 0.320389 0.200756 O\n0.290142 0.293875 0.398197 O\n0.309005 0.312389 0.596997 O\n0.309917 0.319782 0.802246 O\n0.680606 0.674078 0.000941 O\n0.690478 0.690629 0.398321 O\n0.820068 0.178235 0.100865 O\n0.203982 0.796354 0.100547 F\n0.295315 0.290547 0.001930 F\n0.709226 0.702531 0.200031 F\n0.699153 0.703069 0.600639 F\n0.698673 0.710969 0.800211 F\n0.800941 0.192286 0.500284 F\n0.801833 0.199208 0.298765 F\n0.794285 0.195338 0.900451 F\n0.808631 0.205365 0.700352 F\n",
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{
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"structure_string": "Th2 Si3 Au1\n1.0\n4.246999 0.000000 0.000000\n0.000000 4.254686 0.000000\n2.123499 2.127343 7.111180\nTh Si Au\n2 3 1\ndirect\n0.741115 0.241115 0.517771 Th\n0.007065 0.007065 0.985870 Th\n0.419601 0.419601 0.160798 Si\n0.162350 0.662350 0.675301 Si\n0.585576 0.585576 0.828849 Si\n0.334294 0.834294 0.331411 Au\n",
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{
"id": "mp-11207",
"created_at": "2022-09-04T14:46:09.512315Z",
"structure_string": "Pr6 Re2 O14\n1.0\n3.779329 -5.541170 0.000000\n3.779329 5.541170 0.000000\n0.000000 0.000000 7.687375\nPr Re O\n6 2 14\ndirect\n0.026370 0.580891 0.250000 Pr\n0.973630 0.419109 0.750000 Pr\n0.500000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.419109 0.973630 0.750000 Pr\n0.580891 0.026370 0.250000 Pr\n0.000000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.606196 0.343544 0.750000 O\n0.393804 0.656456 0.250000 O\n0.343544 0.606196 0.750000 O\n0.656456 0.393804 0.250000 O\n0.309405 0.059102 0.037411 O\n0.690595 0.940898 0.537411 O\n0.059102 0.309405 0.462589 O\n0.940898 0.690595 0.962589 O\n0.923193 0.923193 0.250000 O\n0.076807 0.076807 0.750000 O\n0.059102 0.309405 0.037411 O\n0.940898 0.690595 0.537411 O\n0.309405 0.059102 0.462589 O\n0.690595 0.940898 0.962589 O\n",
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{
"id": "mp-1196111",
"created_at": "2022-09-04T14:46:09.517587Z",
"structure_string": "Ni4 H8 Cl8 O16\n1.0\n9.863673 0.000000 0.000000\n0.000000 5.622505 0.000000\n0.000000 4.169089 11.972793\nNi H Cl O\n4 8 8 16\ndirect\n0.638477 0.763849 0.738534 Ni\n0.861523 0.763849 0.238534 Ni\n0.361523 0.236151 0.261466 Ni\n0.138477 0.236151 0.761466 Ni\n0.436322 0.806889 0.869293 H\n0.063678 0.806889 0.369293 H\n0.563678 0.193111 0.130707 H\n0.936322 0.193111 0.630707 H\n0.437431 0.523731 0.866623 H\n0.062569 0.523731 0.366623 H\n0.562569 0.476269 0.133377 H\n0.937431 0.476269 0.633377 H\n0.848865 0.838521 0.625057 Cl\n0.651135 0.838521 0.125057 Cl\n0.151135 0.161479 0.374943 Cl\n0.348865 0.161479 0.874943 Cl\n0.810647 0.680250 0.955660 Cl\n0.689353 0.680250 0.455660 Cl\n0.189353 0.319750 0.044340 Cl\n0.310647 0.319750 0.544340 Cl\n0.762791 0.874573 0.839546 O\n0.737209 0.874573 0.339546 O\n0.237209 0.125427 0.160454 O\n0.262791 0.125427 0.660454 O\n0.648926 0.474619 0.711769 O\n0.851074 0.474619 0.211769 O\n0.351074 0.525381 0.288231 O\n0.148926 0.525381 0.788231 O\n0.565750 0.019246 0.634358 O\n0.934250 0.019246 0.134358 O\n0.434250 0.980754 0.365642 O\n0.065750 0.980754 0.865642 O\n0.495317 0.670064 0.862743 O\n0.004683 0.670064 0.362743 O\n0.504683 0.329936 0.137257 O\n0.995317 0.329936 0.637257 O\n",
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{
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"structure_string": "Ba10 Sr2 La4 Fe8 O30\n1.0\n10.348365 5.983714 0.000000\n-10.348365 5.983714 0.000000\n0.000000 0.019117 7.163642\nBa Sr La Fe O\n10 2 4 8 30\ndirect\n0.000029 0.000050 0.499092 Ba\n0.000050 0.000029 0.999092 Ba\n0.828993 0.651313 0.833494 Ba\n0.346988 0.170760 0.836720 Ba\n0.826123 0.174804 0.834675 Ba\n0.170760 0.346988 0.336720 Ba\n0.651313 0.828993 0.333494 Ba\n0.174804 0.826123 0.334675 Ba\n0.333047 0.669469 0.019667 Ba\n0.669469 0.333047 0.519667 Ba\n0.521384 0.043168 0.165184 Sr\n0.043168 0.521384 0.665184 Sr\n0.958335 0.478989 0.165367 La\n0.520930 0.478505 0.162474 La\n0.478989 0.958335 0.665367 La\n0.478505 0.520930 0.662474 La\n0.665398 0.330902 0.974388 Fe\n0.330902 0.665398 0.474388 Fe\n0.177581 0.819500 0.834593 Fe\n0.178594 0.358400 0.836885 Fe\n0.643355 0.820829 0.834981 Fe\n0.819500 0.177581 0.334593 Fe\n0.820829 0.643355 0.334981 Fe\n0.358400 0.178594 0.336885 Fe\n0.935174 0.328647 0.463335 O\n0.666870 0.603856 0.468800 O\n0.393146 0.064932 0.477796 O\n0.934815 0.605987 0.463619 O\n0.670804 0.063813 0.477419 O\n0.395858 0.331960 0.469240 O\n0.063813 0.670804 0.977419 O\n0.331960 0.395858 0.969240 O\n0.605987 0.934815 0.963619 O\n0.064932 0.393146 0.977796 O\n0.328647 0.935174 0.963335 O\n0.603856 0.666870 0.968800 O\n0.096943 0.193364 0.734182 O\n0.808799 0.902838 0.733185 O\n0.094684 0.902698 0.733298 O\n0.902838 0.808799 0.233185 O\n0.193364 0.096943 0.234182 O\n0.902698 0.094684 0.233298 O\n0.753996 0.253507 0.156660 O\n0.749348 0.502962 0.156549 O\n0.497757 0.254391 0.156828 O\n0.253507 0.753996 0.656660 O\n0.254391 0.497757 0.656828 O\n0.502962 0.749348 0.656549 O\n0.416657 0.582468 0.330261 O\n0.414743 0.827742 0.334254 O\n0.169972 0.583820 0.323154 O\n0.582468 0.416657 0.830261 O\n0.583820 0.169972 0.823154 O\n0.827742 0.414743 0.834254 O\n",
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{
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"structure_string": "Rb16 Mo66 S74\n1.0\n-4.707430 -8.147680 -0.002603\n4.702383 -8.144766 0.000000\n0.011435 -5.423243 46.162642\nRb Mo S\n16 66 74\ndirect\n0.593302 0.593221 0.220249 Rb\n0.093302 0.093228 0.720249 Rb\n0.406698 0.406779 0.779751 Rb\n0.906698 0.906772 0.279751 Rb\n0.626313 0.626357 0.120969 Rb\n0.126313 0.126361 0.620969 Rb\n0.373687 0.373643 0.879031 Rb\n0.873687 0.873639 0.379031 Rb\n0.659407 0.659429 0.021740 Rb\n0.159407 0.159424 0.521740 Rb\n0.340593 0.340571 0.978260 Rb\n0.840593 0.840576 0.478260 Rb\n0.694809 0.694804 0.915558 Rb\n0.194809 0.194829 0.415558 Rb\n0.305191 0.305196 0.084442 Rb\n0.805191 0.805171 0.584442 Rb\n0.241119 0.394050 0.299799 Mo\n0.394370 0.064786 0.299825 Mo\n0.064922 0.240946 0.299864 Mo\n0.741120 0.565031 0.799799 Mo\n0.564922 0.894269 0.799864 Mo\n0.894370 0.741020 0.799825 Mo\n0.758880 0.605950 0.700201 Mo\n0.605630 0.935214 0.700175 Mo\n0.935078 0.759054 0.700136 Mo\n0.258881 0.434969 0.200201 Mo\n0.435078 0.105731 0.200136 Mo\n0.105630 0.258980 0.200175 Mo\n0.916228 0.583879 0.750041 Mo\n0.583772 0.750148 0.749959 Mo\n0.750000 0.916402 0.750000 Mo\n0.416228 0.249852 0.250041 Mo\n0.250000 0.083598 0.250000 Mo\n0.083772 0.416121 0.249959 Mo\n0.406717 0.730313 0.330418 Mo\n0.730247 0.532743 0.330419 Mo\n0.532657 0.406750 0.330440 Mo\n0.906717 0.032553 0.830418 Mo\n0.032657 0.230153 0.830440 Mo\n0.230247 0.906591 0.830419 Mo\n0.593283 0.269687 0.669582 Mo\n0.269753 0.467257 0.669581 Mo\n0.467343 0.593250 0.669560 Mo\n0.093283 0.967447 0.169582 Mo\n0.967343 0.769847 0.169560 Mo\n0.769753 0.093409 0.169581 Mo\n0.366298 0.559084 0.379656 Mo\n0.559117 0.695092 0.379673 Mo\n0.695005 0.366254 0.379673 Mo\n0.866298 0.194962 0.879656 Mo\n0.195005 0.059068 0.879673 Mo\n0.059117 0.866119 0.879673 Mo\n0.633702 0.440916 0.620344 Mo\n0.440883 0.304908 0.620327 Mo\n0.304995 0.633746 0.620327 Mo\n0.133702 0.805038 0.120344 Mo\n0.804995 0.940932 0.120327 Mo\n0.940883 0.133881 0.120327 Mo\n0.371283 0.698160 0.427431 Mo\n0.698093 0.503247 0.427446 Mo\n0.503193 0.371184 0.427428 Mo\n0.871283 0.003126 0.927431 Mo\n0.003193 0.198195 0.927428 Mo\n0.198093 0.871214 0.927446 Mo\n0.628717 0.301840 0.572569 Mo\n0.301907 0.496753 0.572554 Mo\n0.496807 0.628816 0.572572 Mo\n0.128717 0.996874 0.072569 Mo\n0.996807 0.801805 0.072572 Mo\n0.801907 0.128786 0.072554 Mo\n0.334210 0.529222 0.476140 Mo\n0.529280 0.660461 0.476149 Mo\n0.660382 0.334147 0.476155 Mo\n0.834210 0.160428 0.976140 Mo\n0.160382 0.029316 0.976155 Mo\n0.029280 0.834110 0.976149 Mo\n0.665790 0.470778 0.523860 Mo\n0.470720 0.339539 0.523851 Mo\n0.339618 0.665853 0.523845 Mo\n0.165790 0.839572 0.023860 Mo\n0.839618 0.970684 0.023845 Mo\n0.970720 0.165890 0.023851 Mo\n0.943205 0.542587 0.294957 S\n0.542750 0.219086 0.294980 S\n0.219241 0.943154 0.294965 S\n0.443205 0.719251 0.794957 S\n0.719241 0.042640 0.794965 S\n0.042750 0.443183 0.794980 S\n0.056795 0.457413 0.705043 S\n0.457250 0.780914 0.705020 S\n0.780759 0.056846 0.705035 S\n0.556795 0.280749 0.205043 S\n0.280759 0.957360 0.205035 S\n0.957250 0.556817 0.205020 S\n0.446660 0.053589 0.749954 S\n0.053340 0.750203 0.750046 S\n0.750000 0.446653 0.750000 S\n0.946660 0.249797 0.249954 S\n0.250000 0.553347 0.250000 S\n0.553340 0.946411 0.250046 S\n0.230427 0.596834 0.334123 S\n0.596774 0.838720 0.334139 S\n0.838598 0.230493 0.334160 S\n0.730427 0.338616 0.834123 S\n0.338598 0.096749 0.834160 S\n0.096774 0.730368 0.834139 S\n0.769573 0.403166 0.665877 S\n0.403226 0.161280 0.665861 S\n0.161402 0.769507 0.665840 S\n0.269573 0.661384 0.165877 S\n0.661402 0.903251 0.165840 S\n0.903226 0.269632 0.165861 S\n0.255059 0.860534 0.379125 S\n0.860445 0.505468 0.379160 S\n0.505418 0.254900 0.379134 S\n0.755059 0.005282 0.879125 S\n0.005418 0.360547 0.879134 S\n0.360445 0.754928 0.879160 S\n0.744941 0.139466 0.620875 S\n0.139555 0.494532 0.620840 S\n0.494582 0.745100 0.620866 S\n0.244941 0.994718 0.120875 S\n0.994582 0.639453 0.120866 S\n0.639555 0.245072 0.120840 S\n0.198390 0.564985 0.428016 S\n0.565047 0.808752 0.428035 S\n0.808539 0.198262 0.428044 S\n0.698390 0.308609 0.928016 S\n0.308539 0.065155 0.928044 S\n0.065047 0.698167 0.928035 S\n0.801610 0.435015 0.571984 S\n0.434953 0.191248 0.571965 S\n0.191461 0.801738 0.571956 S\n0.301610 0.691391 0.071984 S\n0.691461 0.934845 0.071956 S\n0.934953 0.301833 0.071965 S\n0.224309 0.833927 0.475756 S\n0.833798 0.466143 0.475792 S\n0.466083 0.224112 0.475769 S\n0.724309 0.966007 0.975756 S\n0.966083 0.334036 0.975769 S\n0.333798 0.724267 0.975792 S\n0.775691 0.166073 0.524244 S\n0.166202 0.533857 0.524208 S\n0.533917 0.775888 0.524231 S\n0.275691 0.033993 0.024244 S\n0.033917 0.665964 0.024231 S\n0.666202 0.275733 0.024208 S\n0.220361 0.219907 0.339822 S\n0.720361 0.719910 0.839822 S\n0.779639 0.780093 0.660178 S\n0.279639 0.280090 0.160178 S\n0.569925 0.569913 0.290290 S\n0.069925 0.069872 0.790290 S\n0.430075 0.430087 0.709710 S\n0.930075 0.930128 0.209710 S\n",
"nsites": 156,
"nelements": 3,
"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-Rb-S",
"density": 4.726538838339524,
"density_atomic": 0.04408476993338371,
"volume": 3538.637044850883,
"volume_molar": 13.660365629899006,
"formula_full": "Rb16 Mo66 S74",
"formula_reduced": "Rb8Mo33S37",
"formula_anonymous": "A8B33C37",
"energy": -1197.58725734,
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"updated_at": "2021-11-28T01:37:23.158000Z",
"spacegroup": 167
},
{
"id": "mp-559911",
"created_at": "2022-09-04T14:46:09.337146Z",
"structure_string": "V8 S18 Br8\n1.0\n11.002488 0.000000 0.000000\n0.000000 11.002488 0.000000\n0.000000 0.000000 7.334430\nV S Br\n8 18 8\ndirect\n0.635201 0.135201 0.376533 V\n0.135201 0.635201 0.623467 V\n0.364799 0.864799 0.376533 V\n0.135201 0.364799 0.623467 V\n0.864799 0.635201 0.623467 V\n0.635201 0.864799 0.376533 V\n0.364799 0.135201 0.376533 V\n0.864799 0.364799 0.623467 V\n0.000000 0.288347 0.848929 S\n0.805003 0.000000 0.389134 S\n0.194997 0.000000 0.389134 S\n0.694997 0.500000 0.610866 S\n0.788347 0.500000 0.848929 S\n0.711653 0.000000 0.151071 S\n0.500000 0.000000 0.522987 S\n0.288347 0.000000 0.151071 S\n0.500000 0.305003 0.389134 S\n0.305003 0.500000 0.610866 S\n0.500000 0.788347 0.151071 S\n0.000000 0.805003 0.610866 S\n0.000000 0.500000 0.477013 S\n0.500000 0.694997 0.389134 S\n0.500000 0.211653 0.151071 S\n0.000000 0.194997 0.610866 S\n0.211653 0.500000 0.848929 S\n0.000000 0.711653 0.848929 S\n0.301188 0.801188 0.710089 Br\n0.801188 0.698812 0.289911 Br\n0.698812 0.198812 0.710089 Br\n0.801188 0.301188 0.289911 Br\n0.198812 0.301188 0.289911 Br\n0.301188 0.198812 0.710089 Br\n0.698812 0.801188 0.710089 Br\n0.198812 0.698812 0.289911 Br\n",
"nsites": 34,
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"elements": [
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],
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"density": 3.037171367436284,
"density_atomic": 0.038294000788884654,
"volume": 887.8675327616579,
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"formula_full": "V8 S18 Br8",
"formula_reduced": "V4S9Br4",
"formula_anonymous": "A4B4C9",
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"updated_at": "2021-11-28T01:37:23.779000Z",
"spacegroup": 129
},
{
"id": "mp-1212400",
"created_at": "2022-09-04T14:46:09.344146Z",
"structure_string": "K8 V4 Cu4 Se8\n1.0\n5.815938 0.000000 0.000000\n2.907969 6.891806 0.000000\n2.907969 0.000000 19.302611\nK V Cu Se\n8 4 4 8\ndirect\n0.676153 0.272692 0.592921 K\n0.730926 0.727308 0.592921 K\n0.051155 0.272692 0.407079 K\n0.073847 0.227308 0.907079 K\n0.541766 0.727308 0.407079 K\n0.019074 0.772692 0.907079 K\n0.698845 0.227308 0.092921 K\n0.208234 0.772692 0.092921 K\n0.875000 0.250000 0.250000 V\n0.875000 0.750000 0.250000 V\n0.875000 0.250000 0.750000 V\n0.375000 0.750000 0.750000 V\n0.375000 0.250000 0.250000 Cu\n0.375000 0.750000 0.250000 Cu\n0.375000 0.250000 0.750000 Cu\n0.875000 0.750000 0.750000 Cu\n0.178247 0.253680 0.151438 Se\n0.670315 0.746320 0.151438 Se\n0.568073 0.253680 0.848562 Se\n0.571753 0.246320 0.348562 Se\n0.583365 0.746320 0.848562 Se\n0.079685 0.753680 0.348562 Se\n0.181927 0.246320 0.651438 Se\n0.166635 0.753680 0.651438 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"V",
"Cu",
"Se"
],
"chemical_system": "Cu-K-Se-V",
"density": 3.0099356355439806,
"density_atomic": 0.0310200412637216,
"volume": 773.6933615258713,
"volume_molar": 19.413709700776522,
"formula_full": "K8 V4 Cu4 Se8",
"formula_reduced": "K2VCuSe2",
"formula_anonymous": "ABC2D2",
"energy": -96.75777133,
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"updated_at": "2021-11-28T01:37:20.723000Z",
"spacegroup": 70
},
{
"id": "mp-1022954",
"created_at": "2022-09-04T14:46:09.104905Z",
"structure_string": "Mg12 Mn2 Mo2\n1.0\n4.772875 0.000000 0.000000\n0.000000 5.977050 0.000000\n0.000000 0.000000 10.882517\nMg Mn Mo\n12 2 2\ndirect\n0.000000 0.760313 0.580935 Mg\n0.000000 0.239687 0.580935 Mg\n0.000000 0.500000 0.830259 Mg\n0.500000 0.243230 0.921311 Mg\n0.500000 0.756770 0.921311 Mg\n0.500000 0.500000 0.669381 Mg\n0.000000 0.260313 0.080935 Mg\n0.000000 0.739687 0.080935 Mg\n0.000000 0.000000 0.330259 Mg\n0.500000 0.743230 0.421311 Mg\n0.500000 0.256770 0.421311 Mg\n0.500000 0.000000 0.169381 Mg\n0.000000 0.000000 0.807187 Mn\n0.000000 0.500000 0.307187 Mn\n0.500000 0.000000 0.688680 Mo\n0.500000 0.500000 0.188680 Mo\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Mn-Mo",
"density": 3.1740379244181103,
"density_atomic": 0.051537539307448615,
"volume": 310.4533164564097,
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"formula_full": "Mg12 Mn2 Mo2",
"formula_reduced": "Mg6MnMo",
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"energy": -55.3219436,
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"updated_at": "2021-11-28T01:37:21.911000Z",
"spacegroup": 38
}
]
}