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{
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{
"id": "mp-1223618",
"created_at": "2022-09-04T14:48:24.229061Z",
"structure_string": "K1 Na1 Ca1 Co5 Si8 O24\n1.0\n-0.017912 0.000160 5.291719\n-9.864080 -0.002793 2.633530\n-4.934704 -9.148550 1.316527\nK Na Ca Co Si O\n1 1 1 5 8 24\ndirect\n0.978543 0.509156 0.003870 K\n0.500398 0.273968 0.451489 Na\n0.500415 0.725175 0.549068 Ca\n0.500300 0.083358 0.833591 Co\n0.500077 0.915952 0.169014 Co\n0.999758 0.001881 0.997184 Co\n0.000499 0.183594 0.633195 Co\n0.000147 0.820909 0.358818 Co\n0.195680 0.452314 0.661214 Si\n0.196512 0.114792 0.341339 Si\n0.804087 0.544137 0.341820 Si\n0.804712 0.887443 0.660630 Si\n0.697126 0.359021 0.831885 Si\n0.700942 0.190183 0.169729 Si\n0.299573 0.640848 0.169970 Si\n0.303254 0.810165 0.831538 Si\n0.402421 0.459085 0.767560 O\n0.403611 0.222133 0.229325 O\n0.597179 0.549061 0.229336 O\n0.598322 0.773948 0.767735 O\n0.701077 0.329394 0.999960 O\n0.302097 0.671553 0.000009 O\n0.775908 0.199780 0.822517 O\n0.788675 0.023382 0.173602 O\n0.211525 0.803451 0.174116 O\n0.223907 0.978796 0.821821 O\n0.279382 0.284068 0.667381 O\n0.280170 0.946065 0.345109 O\n0.720147 0.709075 0.345318 O\n0.720691 0.049349 0.666910 O\n0.267375 0.097067 0.990160 O\n0.733151 0.912306 0.989986 O\n0.898818 0.472315 0.738161 O\n0.904409 0.212113 0.259209 O\n0.095411 0.529665 0.258672 O\n0.100766 0.789908 0.738867 O\n0.205546 0.607358 0.510617 O\n0.204640 0.111452 0.494317 O\n0.795862 0.394031 0.494202 O\n0.794888 0.881950 0.510758 O\n",
"nsites": 40,
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"elements": [
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"Co",
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"volume": 477.0310369982662,
"volume_molar": 7.181870129230818,
"formula_full": "K1 Na1 Ca1 Co5 Si8 O24",
"formula_reduced": "KNaCaCo5(SiO3)8",
"formula_anonymous": "ABCD5E8F24",
"energy": -308.0274183,
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"updated_at": "2021-11-28T01:39:27.103000Z",
"spacegroup": 1
},
{
"id": "mp-1177494",
"created_at": "2022-09-04T14:48:22.076393Z",
"structure_string": "Li4 Cr1 Fe3 Cu2 P6 O24\n1.0\n8.587424 0.000000 0.000000\n4.146282 7.598060 0.000000\n4.153975 2.477474 7.187094\nLi Cr Fe Cu P O\n4 1 3 2 6 24\ndirect\n0.749839 0.151217 0.349321 Li\n0.250544 0.844360 0.652115 Li\n0.651998 0.250404 0.845467 Li\n0.844182 0.651027 0.251005 Li\n0.855091 0.851802 0.856273 Cr\n0.146426 0.142433 0.138211 Fe\n0.352824 0.361270 0.356540 Fe\n0.647665 0.645829 0.651330 Fe\n0.020972 0.001823 0.991548 Cu\n0.480186 0.509977 0.499004 Cu\n0.047565 0.749141 0.456225 P\n0.454293 0.045824 0.749571 P\n0.749544 0.454047 0.047923 P\n0.249420 0.539435 0.959673 P\n0.544775 0.960056 0.251090 P\n0.954333 0.247461 0.539144 P\n0.123641 0.293642 0.497109 O\n0.304027 0.506643 0.118480 O\n0.045116 0.921043 0.276156 O\n0.529446 0.116495 0.299592 O\n0.018701 0.800497 0.618595 O\n0.238274 0.591463 0.430634 O\n0.263831 0.068552 0.907975 O\n0.453556 0.226035 0.577794 O\n0.193307 0.381368 0.993392 O\n0.592290 0.428061 0.240307 O\n0.087956 0.733749 0.935210 O\n0.375999 0.002849 0.204122 O\n0.615025 0.012937 0.807871 O\n0.906879 0.261462 0.071690 O\n0.410971 0.564251 0.766564 O\n0.804689 0.613624 0.018607 O\n0.565924 0.767187 0.412482 O\n0.736101 0.930336 0.087661 O\n0.763906 0.410039 0.570371 O\n0.970275 0.198399 0.383114 O\n0.486057 0.883108 0.696861 O\n0.934512 0.085194 0.732542 O\n0.692631 0.485703 0.888895 O\n0.887227 0.688254 0.492534 O\n",
"nsites": 40,
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"elements": [
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"Cr",
"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cr-Cu-Fe-Li-O-P",
"density": 3.3434987696570615,
"density_atomic": 0.08529843066855151,
"volume": 468.9418045149043,
"volume_molar": 7.060083887592892,
"formula_full": "Li4 Cr1 Fe3 Cu2 P6 O24",
"formula_reduced": "Li4CrFe3Cu2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -294.6334021,
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"updated_at": "2021-11-28T01:38:58.910000Z",
"spacegroup": 1
},
{
"id": "mp-1228495",
"created_at": "2022-09-04T14:48:20.723339Z",
"structure_string": "Ba2 Nb1 Cu2 Pb2 Cl1 O8\n1.0\n2.833706 -2.838389 0.000000\n2.833706 2.838389 0.000000\n0.000000 0.000000 15.948873\nBa Nb Cu Pb Cl O\n2 1 2 2 1 8\ndirect\n0.500816 0.500816 0.349051 Ba\n0.500816 0.500816 0.650949 Ba\n0.987523 0.987523 0.500000 Nb\n0.999945 0.999945 0.222143 Cu\n0.999945 0.999945 0.777857 Cu\n0.499899 0.499899 0.119035 Pb\n0.499899 0.499899 0.880965 Pb\n0.999770 0.999770 0.000000 Cl\n0.999347 0.499793 0.211043 O\n0.499793 0.999347 0.211043 O\n0.999347 0.499793 0.788957 O\n0.499793 0.999347 0.788957 O\n0.993448 0.993448 0.374729 O\n0.993448 0.993448 0.625271 O\n0.954638 0.478571 0.500000 O\n0.478571 0.954638 0.500000 O\n",
"nsites": 16,
"nelements": 6,
"elements": [
"Ba",
"Nb",
"Cu",
"Pb",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Cu-Nb-O-Pb",
"density": 6.941605569834926,
"density_atomic": 0.062363902283603084,
"volume": 256.55867279182064,
"volume_molar": 9.65645275469454,
"formula_full": "Ba2 Nb1 Cu2 Pb2 Cl1 O8",
"formula_reduced": "Ba2NbCu2Pb2ClO8",
"formula_anonymous": "ABC2D2E2F8",
"energy": -105.86638693,
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"energy_uncorrected": -99.75638693,
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"updated_at": "2021-11-28T01:39:31.890000Z",
"spacegroup": 38
},
{
"id": "mp-559029",
"created_at": "2022-09-04T14:48:21.589291Z",
"structure_string": "Rb8 C16 S16 N8 O32 F32\n1.0\n18.575914 0.000000 0.000000\n0.000000 5.573846 0.000000\n0.000000 0.232783 17.658512\nRb C S N O F\n8 16 16 8 32 32\ndirect\n0.251327 0.494323 0.761693 Rb\n0.748673 0.505677 0.238307 Rb\n0.877580 0.508363 0.466075 Rb\n0.248673 0.494323 0.261693 Rb\n0.622420 0.508363 0.966075 Rb\n0.377580 0.491637 0.033925 Rb\n0.751327 0.505677 0.738307 Rb\n0.122420 0.491637 0.533925 Rb\n0.351367 0.043838 0.447404 C\n0.939655 0.989740 0.706953 C\n0.996144 0.053134 0.236496 C\n0.627354 0.974270 0.466661 C\n0.503856 0.053134 0.736496 C\n0.003856 0.946866 0.763504 C\n0.372646 0.025730 0.533339 C\n0.648633 0.956162 0.552596 C\n0.872646 0.974270 0.966661 C\n0.560345 0.989740 0.206953 C\n0.148633 0.043838 0.947404 C\n0.496144 0.946866 0.263504 C\n0.439655 0.010260 0.793047 C\n0.127354 0.025730 0.033339 C\n0.851367 0.956162 0.052596 C\n0.060345 0.010260 0.293047 C\n0.410074 0.955523 0.204302 S\n0.522274 0.953387 0.109112 S\n0.977726 0.953387 0.609112 S\n0.749810 0.997735 0.058139 S\n0.785588 0.958205 0.911530 S\n0.477726 0.046613 0.890888 S\n0.249810 0.002265 0.441861 S\n0.089926 0.955523 0.704302 S\n0.910074 0.044477 0.295698 S\n0.250190 0.002265 0.941861 S\n0.022274 0.046613 0.390888 S\n0.714412 0.958205 0.411530 S\n0.214412 0.041795 0.088470 S\n0.285588 0.041795 0.588470 S\n0.589926 0.044477 0.795698 S\n0.750190 0.997735 0.558139 S\n0.265256 0.915345 0.027383 N\n0.556297 0.941638 0.873471 N\n0.443703 0.058362 0.126529 N\n0.056297 0.058362 0.626529 N\n0.234744 0.915345 0.527383 N\n0.734744 0.084655 0.972617 N\n0.765256 0.084655 0.472617 N\n0.943703 0.941638 0.373471 N\n0.208600 0.891156 0.155446 O\n0.791400 0.108844 0.844554 O\n0.270846 0.295486 0.599680 O\n0.720314 0.763447 0.078107 O\n0.265513 0.807122 0.891122 O\n0.220314 0.236553 0.421893 O\n0.059600 0.887435 0.442741 O\n0.779686 0.763447 0.578107 O\n0.734487 0.192878 0.108878 O\n0.729154 0.704514 0.400320 O\n0.138449 0.131201 0.735511 O\n0.475036 0.302461 0.905702 O\n0.115639 0.709497 0.700134 O\n0.765513 0.192878 0.608878 O\n0.361551 0.131201 0.235511 O\n0.024964 0.302461 0.405702 O\n0.291400 0.891156 0.655446 O\n0.638449 0.868799 0.764489 O\n0.940400 0.112565 0.557259 O\n0.861551 0.868799 0.264489 O\n0.524964 0.697539 0.094298 O\n0.975036 0.697539 0.594298 O\n0.884361 0.290503 0.299866 O\n0.234487 0.807122 0.391122 O\n0.770846 0.704514 0.900320 O\n0.279686 0.236553 0.921893 O\n0.384361 0.709497 0.200134 O\n0.615639 0.290503 0.799866 O\n0.440400 0.887435 0.942741 O\n0.229154 0.295486 0.099680 O\n0.708600 0.108844 0.344554 O\n0.559600 0.112565 0.057259 O\n0.497210 0.269403 0.701199 F\n0.081427 0.203548 0.052993 F\n0.130178 0.261210 0.917908 F\n0.502790 0.730597 0.298801 F\n0.494056 0.122261 0.315842 F\n0.005944 0.122261 0.815842 F\n0.505944 0.877739 0.684158 F\n0.596016 0.189771 0.451596 F\n0.414002 0.783048 0.786592 F\n0.403984 0.810229 0.548404 F\n0.884838 0.832456 0.720761 F\n0.914002 0.216952 0.713408 F\n0.116048 0.868558 0.907134 F\n0.585998 0.216952 0.213408 F\n0.369822 0.261210 0.417908 F\n0.997210 0.730597 0.798801 F\n0.918573 0.796452 0.947007 F\n0.616048 0.131442 0.592866 F\n0.903984 0.189771 0.951596 F\n0.994056 0.877739 0.184158 F\n0.418573 0.203548 0.552993 F\n0.096016 0.810229 0.048404 F\n0.630178 0.738790 0.582092 F\n0.384838 0.167544 0.779239 F\n0.383952 0.868558 0.407134 F\n0.002790 0.269403 0.201199 F\n0.581427 0.796452 0.447007 F\n0.115162 0.167544 0.279239 F\n0.869822 0.738790 0.082092 F\n0.615162 0.832456 0.220761 F\n0.883952 0.131442 0.092866 F\n0.085998 0.783048 0.286592 F\n",
"nsites": 112,
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"elements": [
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"S",
"N",
"O",
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],
"chemical_system": "C-F-N-O-Rb-S",
"density": 2.3803805946145444,
"density_atomic": 0.06125742834314243,
"volume": 1828.3496880184987,
"volume_molar": 9.830874267633467,
"formula_full": "Rb8 C16 S16 N8 O32 F32",
"formula_reduced": "RbC2S2N(OF)4",
"formula_anonymous": "ABC2D2E4F4",
"energy": -674.78040153,
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"updated_at": "2021-11-28T01:39:33.076000Z",
"spacegroup": 14
},
{
"id": "mp-1404407",
"created_at": "2022-09-04T14:48:24.348410Z",
"structure_string": "Li1 V1 Fe1 P2 H2 O10\n1.0\n5.216535 0.000000 0.000000\n-0.729339 5.250479 0.000000\n-1.945631 -2.851309 6.569425\nLi V Fe P H O\n1 1 1 2 2 10\ndirect\n0.774183 0.409363 0.154859 Li\n0.998737 0.997259 0.504243 V\n0.004344 0.005657 0.995766 Fe\n0.317695 0.643923 0.229434 P\n0.676499 0.355676 0.774099 P\n0.645739 0.939584 0.348631 H\n0.351657 0.035550 0.657197 H\n0.143615 0.971621 0.714589 O\n0.272025 0.808283 0.378560 O\n0.721092 0.658239 0.650243 O\n0.627717 0.749592 0.074748 O\n0.102852 0.664500 0.130208 O\n0.870358 0.331142 0.891369 O\n0.369080 0.239997 0.926220 O\n0.291976 0.341351 0.343425 O\n0.735836 0.197852 0.619927 O\n0.844824 0.048543 0.283943 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 3.1163938124770465,
"density_atomic": 0.09448013629589498,
"volume": 179.93200122784566,
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"formula_full": "Li1 V1 Fe1 P2 H2 O10",
"formula_reduced": "LiVFeP2(HO5)2",
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"energy": -73.32382398,
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"updated_at": "2021-11-28T01:39:36.292000Z",
"spacegroup": 1
},
{
"id": "mp-1197384",
"created_at": "2022-09-04T14:47:14.508658Z",
"structure_string": "Co1 H12 Pd1 C4 N4 O12\n1.0\n7.432938 5.088616 0.000000\n-7.432938 5.088616 0.000000\n0.000000 5.011714 5.145383\nCo H Pd C N O\n1 12 1 4 4 12\ndirect\n0.500000 0.500000 0.500000 Co\n0.804187 0.995134 0.312358 H\n0.995134 0.804187 0.312358 H\n0.195813 0.004866 0.687642 H\n0.004866 0.195813 0.687642 H\n0.869284 0.187044 0.325511 H\n0.187044 0.869284 0.325511 H\n0.130716 0.812956 0.674489 H\n0.812956 0.130716 0.674489 H\n0.042230 0.213620 0.084990 H\n0.213620 0.042230 0.084990 H\n0.957770 0.786380 0.915010 H\n0.786380 0.957770 0.915010 H\n0.000000 0.000000 0.500000 Pd\n0.429422 0.780765 0.404940 C\n0.780765 0.429422 0.404940 C\n0.570578 0.219235 0.595060 C\n0.219235 0.570578 0.595060 C\n0.919448 0.111651 0.279409 N\n0.111651 0.919448 0.279409 N\n0.080552 0.888349 0.720591 N\n0.888349 0.080552 0.720591 N\n0.584211 0.776487 0.346240 O\n0.776487 0.584211 0.346240 O\n0.415789 0.223513 0.653760 O\n0.223513 0.415789 0.653760 O\n0.441646 0.937340 0.319481 O\n0.937340 0.441646 0.319481 O\n0.558354 0.062660 0.680519 O\n0.062660 0.558354 0.680519 O\n0.459144 0.459144 0.780221 O\n0.540856 0.540856 0.219779 O\n0.643229 0.356771 0.000000 O\n0.356771 0.643229 0.000000 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 2.020092065785011,
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"volume": 389.2314215351854,
"volume_molar": 6.894136496175829,
"formula_full": "Co1 H12 Pd1 C4 N4 O12",
"formula_reduced": "CoH12PdC4(NO3)4",
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"energy": -206.02387996,
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"updated_at": "2021-11-28T01:38:00.744000Z",
"spacegroup": 12
},
{
"id": "mp-1236334",
"created_at": "2022-09-04T14:47:14.476458Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n7.210374 -0.298297 -1.503589\n-2.657985 6.850889 -0.443792\n0.290409 -0.185670 4.943535\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.000000 0.500000 Li\n0.168297 0.683831 0.155237 Al\n0.831703 0.316169 0.844763 Al\n0.159418 0.494961 0.680118 H\n0.840582 0.505039 0.319882 H\n0.125590 0.845860 0.750649 H\n0.874410 0.154140 0.249351 H\n0.741160 0.769045 0.902933 Pb\n0.258840 0.230955 0.097067 Pb\n0.110596 0.469359 0.854148 O\n0.889404 0.530641 0.145852 O\n0.091794 0.852465 0.937359 O\n0.908206 0.147535 0.062641 O\n0.209675 0.871584 0.461552 F\n0.790325 0.128416 0.538449 F\n0.244490 0.537286 0.393128 F\n0.755510 0.462714 0.606872 F\n0.430169 0.817992 0.143667 F\n0.569831 0.182008 0.856333 F\n",
"nsites": 19,
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"elements": [
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"H",
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"O",
"F"
],
"chemical_system": "Al-F-H-Li-O-Pb",
"density": 4.510895864777725,
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