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{
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{
"id": "mp-22788",
"created_at": "2022-09-04T14:42:07.233710Z",
"structure_string": "Eu1 P2 Ru2\n1.0\n-2.027886 2.027886 5.390085\n2.027886 -2.027886 5.390085\n2.027886 2.027886 -5.390085\nEu P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.643005 0.643005 0.000000 P\n0.356995 0.356995 0.000000 P\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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{
"id": "mp-1102067",
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"structure_string": "Pu4 Sn8\n1.0\n-2.313811 2.313811 14.431454\n2.313811 -2.313811 14.431454\n2.313811 2.313811 -14.431454\nPu Sn\n4 8\ndirect\n0.826723 0.326723 0.500000 Pu\n0.923277 0.923277 0.000000 Pu\n0.673277 0.173277 0.500000 Pu\n0.076723 0.076723 0.000000 Pu\n0.000787 0.500787 0.500000 Sn\n0.749213 0.749213 0.000000 Sn\n0.499213 0.999213 0.500000 Sn\n0.250787 0.250787 0.000000 Sn\n0.162865 0.662865 0.500000 Sn\n0.587135 0.587135 0.000000 Sn\n0.337135 0.837135 0.500000 Sn\n0.412865 0.412865 0.000000 Sn\n",
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"formula_full": "Pu4 Sn8",
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"updated_at": "2021-11-28T01:35:41.820000Z",
"spacegroup": 141
},
{
"id": "mp-1196377",
"created_at": "2022-09-04T14:42:07.255795Z",
"structure_string": "Ba8 Fe12 P16 O72\n1.0\n6.674014 0.000000 0.000000\n0.000000 10.700298 0.000000\n0.000000 0.000000 22.003898\nBa Fe P O\n8 12 16 72\ndirect\n0.609502 0.004289 0.175520 Ba\n0.109502 0.495711 0.824480 Ba\n0.390498 0.504289 0.324480 Ba\n0.890498 0.995711 0.675520 Ba\n0.390498 0.995711 0.824480 Ba\n0.890498 0.504289 0.175520 Ba\n0.609502 0.495711 0.675520 Ba\n0.109502 0.004289 0.324480 Ba\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.748959 0.750089 0.916871 Fe\n0.248959 0.749911 0.083129 Fe\n0.251041 0.250089 0.583129 Fe\n0.751041 0.249911 0.416871 Fe\n0.251041 0.249911 0.083129 Fe\n0.751041 0.250089 0.916871 Fe\n0.748959 0.749911 0.416871 Fe\n0.248959 0.750089 0.583129 Fe\n0.104142 0.999773 0.145491 P\n0.604142 0.500227 0.854509 P\n0.895858 0.499773 0.354509 P\n0.395858 0.000227 0.645491 P\n0.895858 0.000227 0.854509 P\n0.395858 0.499773 0.145491 P\n0.104142 0.500227 0.645491 P\n0.604142 0.999773 0.354509 P\n0.748308 0.750536 0.043473 P\n0.248308 0.749464 0.956527 P\n0.251692 0.250536 0.456527 P\n0.751692 0.249464 0.543473 P\n0.251692 0.249464 0.956527 P\n0.751692 0.250536 0.043473 P\n0.748308 0.749464 0.543473 P\n0.248308 0.750536 0.456527 P\n0.292535 0.358668 0.004254 O\n0.792535 0.141332 0.995746 O\n0.707465 0.858668 0.495746 O\n0.207465 0.641332 0.504254 O\n0.707465 0.641332 0.995746 O\n0.207465 0.858668 0.004254 O\n0.292535 0.141332 0.504254 O\n0.792535 0.358668 0.495746 O\n0.290037 0.640295 0.004141 O\n0.790037 0.859705 0.995859 O\n0.709963 0.140295 0.495859 O\n0.209963 0.359705 0.504141 O\n0.709963 0.359705 0.995859 O\n0.209963 0.140295 0.004141 O\n0.290037 0.859705 0.504141 O\n0.790037 0.640295 0.495859 O\n0.955408 0.999902 0.090947 O\n0.455408 0.500098 0.909053 O\n0.044592 0.499902 0.409053 O\n0.544592 0.000098 0.590947 O\n0.044592 0.000098 0.909053 O\n0.544592 0.499902 0.090947 O\n0.955408 0.500098 0.590947 O\n0.455408 0.999902 0.409053 O\n0.245508 0.884573 0.141247 O\n0.745508 0.615427 0.858753 O\n0.754492 0.384573 0.358753 O\n0.254492 0.115427 0.641247 O\n0.754492 0.115427 0.858753 O\n0.254492 0.384573 0.141247 O\n0.245508 0.615427 0.641247 O\n0.745508 0.884573 0.358753 O\n0.247407 0.114169 0.140517 O\n0.747407 0.385831 0.859483 O\n0.752593 0.614169 0.359483 O\n0.252593 0.885831 0.640517 O\n0.752593 0.885831 0.859483 O\n0.252593 0.614169 0.140517 O\n0.247407 0.385831 0.640517 O\n0.747407 0.114169 0.359483 O\n0.992964 0.001151 0.205863 O\n0.492964 0.498849 0.794137 O\n0.007036 0.501151 0.294137 O\n0.507036 0.998849 0.705863 O\n0.007036 0.998849 0.794137 O\n0.507036 0.501151 0.205863 O\n0.992964 0.498849 0.705863 O\n0.492964 0.001151 0.294137 O\n0.933581 0.719965 0.081847 O\n0.433581 0.780035 0.918153 O\n0.066419 0.219965 0.418153 O\n0.566419 0.280035 0.581847 O\n0.066419 0.280035 0.918153 O\n0.566419 0.219965 0.081847 O\n0.933581 0.780035 0.581847 O\n0.433581 0.719965 0.418153 O\n0.562045 0.780783 0.081357 O\n0.062045 0.719217 0.918643 O\n0.437955 0.280783 0.418643 O\n0.937955 0.219217 0.581357 O\n0.437955 0.219217 0.918643 O\n0.937955 0.280783 0.081357 O\n0.562045 0.719217 0.581357 O\n0.062045 0.780783 0.418643 O\n0.732508 0.752366 0.209918 O\n0.232508 0.747634 0.790082 O\n0.267492 0.252366 0.290082 O\n0.767492 0.247634 0.709918 O\n0.267492 0.247634 0.790082 O\n0.767492 0.252366 0.209918 O\n0.732508 0.747634 0.709918 O\n0.232508 0.752366 0.290082 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Ba-Fe-O-P",
"density": 3.610119669500656,
"density_atomic": 0.06872917743908188,
"volume": 1571.3850219686656,
"volume_molar": 8.762131287454627,
"formula_full": "Ba8 Fe12 P16 O72",
"formula_reduced": "Ba2Fe3(P2O9)2",
"formula_anonymous": "A2B3C4D18",
"energy": -816.98079661,
"energy_per_atom": -7.564637005648148,
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"band_gap": 0.0010000000000001,
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"updated_at": "2021-11-28T01:35:34.378000Z",
"spacegroup": 61
},
{
"id": "mp-558934",
"created_at": "2022-09-04T14:42:07.259340Z",
"structure_string": "Hg36 Cl12 O12\n1.0\n4.624980 9.911849 0.000000\n-4.624980 9.911849 0.000000\n0.000000 6.177620 16.280100\nHg Cl O\n36 12 12\ndirect\n0.814585 0.509836 0.656950 Hg\n0.250126 0.285680 0.611155 Hg\n0.391550 0.627787 0.821443 Hg\n0.041804 0.096496 0.202069 Hg\n0.361110 0.447481 0.035460 Hg\n0.053116 0.289241 0.820619 Hg\n0.206693 0.465460 0.865624 Hg\n0.710759 0.946884 0.679381 Hg\n0.124800 0.843909 0.509902 Hg\n0.638890 0.552519 0.964540 Hg\n0.749874 0.714320 0.388845 Hg\n0.490164 0.185415 0.843050 Hg\n0.285680 0.250126 0.111155 Hg\n0.903504 0.958196 0.297931 Hg\n0.156091 0.875200 0.990098 Hg\n0.875200 0.156091 0.490098 Hg\n0.289241 0.053116 0.320619 Hg\n0.949755 0.719766 0.026575 Hg\n0.958196 0.903504 0.797931 Hg\n0.447481 0.361110 0.535460 Hg\n0.280234 0.050245 0.473425 Hg\n0.552519 0.638890 0.464540 Hg\n0.050245 0.280234 0.973425 Hg\n0.793307 0.534540 0.134376 Hg\n0.096496 0.041804 0.702069 Hg\n0.627787 0.391550 0.321443 Hg\n0.843909 0.124800 0.009902 Hg\n0.372213 0.608450 0.678557 Hg\n0.714320 0.749874 0.888845 Hg\n0.465460 0.206693 0.365624 Hg\n0.185415 0.490164 0.343050 Hg\n0.946884 0.710759 0.179381 Hg\n0.719766 0.949755 0.526575 Hg\n0.534540 0.793307 0.634376 Hg\n0.509836 0.814585 0.156950 Hg\n0.608450 0.372213 0.178557 Hg\n0.959656 0.338866 0.515461 Cl\n0.618437 0.057299 0.218087 Cl\n0.040344 0.661134 0.484539 Cl\n0.648327 0.270226 0.655008 Cl\n0.729774 0.351673 0.844992 Cl\n0.057299 0.618437 0.718087 Cl\n0.351673 0.729774 0.344992 Cl\n0.338866 0.959656 0.015461 Cl\n0.381563 0.942701 0.781913 Cl\n0.661134 0.040344 0.984539 Cl\n0.270226 0.648327 0.155008 Cl\n0.942701 0.381563 0.281913 Cl\n0.293937 0.045829 0.195855 O\n0.642795 0.370421 0.447327 O\n0.954171 0.706063 0.304145 O\n0.357205 0.629579 0.552673 O\n0.370421 0.642795 0.947327 O\n0.706063 0.954171 0.804145 O\n0.692903 0.985562 0.402604 O\n0.014438 0.307097 0.097396 O\n0.045829 0.293937 0.695855 O\n0.985562 0.692903 0.902604 O\n0.307097 0.014438 0.597396 O\n0.629579 0.357205 0.052673 O\n",
"nsites": 60,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 8.72046839214266,
"density_atomic": 0.040197556122357675,
"volume": 1492.628054734609,
"volume_molar": 14.981360413227998,
"formula_full": "Hg36 Cl12 O12",
"formula_reduced": "Hg3ClO",
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"energy": -128.4957554,
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"updated_at": "2021-11-28T01:35:33.818000Z",
"spacegroup": 15
},
{
"id": "mp-768386",
"created_at": "2022-09-04T14:42:07.261290Z",
"structure_string": "Li16 Ti4 Cr4 O24\n1.0\n5.065726 0.000000 0.000000\n-0.031522 8.768822 0.000000\n-0.807575 -1.476957 9.652250\nLi Ti Cr O\n16 4 4 24\ndirect\n0.988498 0.166823 0.499130 Li\n0.875417 0.375861 0.750080 Li\n0.748641 0.249517 0.000291 Li\n0.747394 0.921854 0.000975 Li\n0.753417 0.577942 0.998682 Li\n0.627168 0.125954 0.250056 Li\n0.511763 0.332406 0.500446 Li\n0.494676 0.000575 0.499753 Li\n0.493098 0.668304 0.500496 Li\n0.375155 0.874047 0.750001 Li\n0.244372 0.751014 0.999613 Li\n0.247273 0.420966 0.000808 Li\n0.257351 0.079552 0.999567 Li\n0.127051 0.625957 0.249972 Li\n0.011457 0.833130 0.500457 Li\n0.999626 0.499304 0.500780 Li\n0.872948 0.038304 0.749613 Ti\n0.621650 0.790044 0.249163 Ti\n0.371234 0.211873 0.749385 Ti\n0.122919 0.290286 0.249647 Ti\n0.875567 0.702948 0.750221 Cr\n0.627613 0.459544 0.250580 Cr\n0.376531 0.547549 0.750897 Cr\n0.126635 0.959122 0.250330 Cr\n0.961411 0.107391 0.135762 O\n0.931292 0.786181 0.137945 O\n0.920275 0.428800 0.135582 O\n0.826598 0.965843 0.361658 O\n0.825189 0.321348 0.366609 O\n0.786323 0.638981 0.362207 O\n0.714090 0.852270 0.637545 O\n0.685431 0.538419 0.637973 O\n0.678612 0.176474 0.633805 O\n0.460603 0.607606 0.135403 O\n0.564996 0.712830 0.862697 O\n0.571183 0.073267 0.865876 O\n0.420146 0.928628 0.135486 O\n0.431896 0.286676 0.138322 O\n0.536232 0.397890 0.861715 O\n0.324788 0.820808 0.366435 O\n0.327337 0.466174 0.362150 O\n0.285909 0.138936 0.362056 O\n0.214254 0.359392 0.637594 O\n0.185232 0.673466 0.636310 O\n0.178745 0.034327 0.635746 O\n0.064950 0.575535 0.864129 O\n0.071164 0.215732 0.864319 O\n0.035890 0.890151 0.861735 O\n",
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],
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"density_atomic": 0.11195145067833233,
"volume": 428.757284601138,
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"formula_full": "Li16 Ti4 Cr4 O24",
"formula_reduced": "Li4TiCrO6",
"formula_anonymous": "ABC4D6",
"energy": -344.5318777,
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"spacegroup": 1
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{
"id": "mp-1078842",
"created_at": "2022-09-04T14:42:07.649414Z",
"structure_string": "Gd2 Hg6\n1.0\n3.367142 -5.832061 0.000000\n3.367142 5.832061 0.000000\n0.000000 0.000000 5.076662\nGd Hg\n2 6\ndirect\n0.333333 0.666667 0.250000 Gd\n0.666667 0.333333 0.750000 Gd\n0.835035 0.164965 0.250000 Hg\n0.835035 0.670070 0.250000 Hg\n0.329930 0.164965 0.250000 Hg\n0.164965 0.835035 0.750000 Hg\n0.164965 0.329930 0.750000 Hg\n0.670070 0.835035 0.750000 Hg\n",
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"elements": [
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],
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"density": 12.64272169561723,
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"volume": 199.38465667051113,
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"formula_full": "Gd2 Hg6",
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"spacegroup": 194
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{
"id": "mp-25940",
"created_at": "2022-09-04T14:42:07.228697Z",
"structure_string": "Bi4 P8 O28\n1.0\n4.391710 5.207327 0.000000\n-4.391710 5.207327 0.000000\n0.000000 5.077336 13.106087\nBi P O\n4 8 28\ndirect\n0.384933 0.881799 0.861238 Bi\n0.881799 0.384933 0.361238 Bi\n0.118201 0.615067 0.638762 Bi\n0.615067 0.118201 0.138762 Bi\n0.894760 0.757265 0.869119 P\n0.105240 0.242735 0.130881 P\n0.757265 0.894760 0.369119 P\n0.668306 0.593499 0.570796 P\n0.593499 0.668306 0.070796 P\n0.331694 0.406501 0.429204 P\n0.406500 0.331694 0.929204 P\n0.242735 0.105240 0.630881 P\n0.789968 0.673728 0.627001 O\n0.326272 0.210032 0.872999 O\n0.458530 0.540539 0.640256 O\n0.400737 0.984411 0.690424 O\n0.673728 0.789968 0.127001 O\n0.541470 0.459461 0.359744 O\n0.599263 0.015589 0.309576 O\n0.382586 0.219298 0.522381 O\n0.540539 0.458530 0.140256 O\n0.034603 0.886297 0.890890 O\n0.113703 0.965397 0.609110 O\n0.213756 0.587513 0.473060 O\n0.015589 0.599263 0.809576 O\n0.412487 0.786244 0.026940 O\n0.098945 0.270193 0.678794 O\n0.210032 0.326272 0.372999 O\n0.780702 0.617414 0.977619 O\n0.459461 0.541470 0.859744 O\n0.729807 0.901055 0.821206 O\n0.219298 0.382586 0.022381 O\n0.270193 0.098945 0.178794 O\n0.901055 0.729807 0.321206 O\n0.587513 0.213756 0.973060 O\n0.984411 0.400737 0.190424 O\n0.786244 0.412487 0.526940 O\n0.886297 0.034603 0.390890 O\n0.965397 0.113703 0.109110 O\n0.617414 0.780702 0.477619 O\n",
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"formula_full": "Bi4 P8 O28",
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{
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