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{
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"results": [
{
"id": "mp-1173819",
"created_at": "2022-09-04T14:46:53.586845Z",
"structure_string": "Na3 Cd4 P6 H10 Cl3 O24\n1.0\n7.447238 0.110907 3.263593\n3.626567 7.453937 1.594333\n-0.724306 0.046348 11.281223\nNa Cd P H Cl O\n3 4 6 10 3 24\ndirect\n0.124887 0.999777 0.132463 Na\n0.243464 0.000071 0.467368 Na\n0.708906 0.000483 0.537459 Na\n0.053278 0.718935 0.825969 Cd\n0.581935 0.286368 0.175863 Cd\n0.772316 0.281140 0.825841 Cd\n0.868608 0.713537 0.175593 Cd\n0.277145 0.346897 0.996647 P\n0.206964 0.336095 0.669341 P\n0.199258 0.668962 0.335096 P\n0.624269 0.652469 0.996880 P\n0.543269 0.664095 0.669189 P\n0.868205 0.331135 0.335026 P\n0.188212 0.256286 0.239710 H\n0.135834 0.242059 0.915913 H\n0.079895 0.659019 0.542462 H\n0.266220 0.341023 0.464013 H\n0.439800 0.256511 0.758778 H\n0.444599 0.743685 0.239750 H\n0.378252 0.757095 0.916064 H\n0.607329 0.659263 0.463967 H\n0.738842 0.341447 0.542370 H\n0.696008 0.744059 0.758715 H\n0.604987 0.000064 0.320746 Cl\n0.877079 0.999491 0.003843 Cl\n0.933464 0.000071 0.683347 Cl\n0.183061 0.219968 0.991223 O\n0.099593 0.221164 0.317535 O\n0.115613 0.546671 0.999451 O\n0.074580 0.278284 0.778075 O\n0.328937 0.294579 0.120930 O\n0.097445 0.735583 0.233973 O\n0.226294 0.268873 0.539344 O\n0.038199 0.736134 0.468238 O\n0.144574 0.539424 0.658704 O\n0.331113 0.465671 0.342208 O\n0.403287 0.779108 0.991381 O\n0.424946 0.227468 0.678763 O\n0.320679 0.779058 0.317530 O\n0.662715 0.452655 0.999587 O\n0.455610 0.307828 0.878459 O\n0.352748 0.721572 0.778099 O\n0.623769 0.704953 0.120943 O\n0.495259 0.731301 0.539282 O\n0.833064 0.264492 0.233893 O\n0.774074 0.264309 0.468156 O\n0.684301 0.461071 0.658643 O\n0.796828 0.534641 0.342073 O\n0.651913 0.773359 0.678848 O\n0.763554 0.691796 0.878450 O\n",
"nsites": 50,
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"elements": [
"Na",
"Cd",
"P",
"H",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-H-Na-O-P",
"density": 3.1301465426727537,
"density_atomic": 0.07822432510210091,
"volume": 639.1873619202005,
"volume_molar": 7.698552530993023,
"formula_full": "Na3 Cd4 P6 H10 Cl3 O24",
"formula_reduced": "Na3Cd4P6H10(ClO8)3",
"formula_anonymous": "A3B3C4D6E10F24",
"energy": -301.62857811,
"energy_per_atom": -6.032571562199999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.605000Z",
"spacegroup": 8
},
{
"id": "mp-1210571",
"created_at": "2022-09-04T14:41:59.406091Z",
"structure_string": "Na4 Cd6 P8 N2 Cl2 O28\n1.0\n2.709711 10.947878 0.000000\n-2.709711 10.947878 0.000000\n0.000000 7.358400 12.357286\nNa Cd P N Cl O\n4 6 8 2 2 28\ndirect\n0.758546 0.809007 0.651992 Na\n0.241454 0.190993 0.348008 Na\n0.190993 0.241454 0.848008 Na\n0.809007 0.758546 0.151992 Na\n0.160531 0.142354 0.657941 Cd\n0.839469 0.857646 0.342060 Cd\n0.857646 0.839469 0.842060 Cd\n0.142354 0.160531 0.157941 Cd\n0.456347 0.543653 0.750000 Cd\n0.543653 0.456347 0.250000 Cd\n0.643057 0.674633 0.003262 P\n0.356943 0.325367 0.996738 P\n0.325367 0.356943 0.496738 P\n0.674633 0.643057 0.503262 P\n0.614729 0.623006 0.834769 P\n0.385271 0.376994 0.165231 P\n0.376994 0.385271 0.665231 P\n0.623006 0.614729 0.334769 P\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.962555 0.037445 0.750000 Cl\n0.037445 0.962555 0.250000 Cl\n0.463881 0.449577 0.643967 O\n0.536119 0.550423 0.356033 O\n0.550423 0.536119 0.856033 O\n0.449577 0.463881 0.143967 O\n0.429268 0.355053 0.546288 O\n0.570732 0.644947 0.453712 O\n0.644947 0.570732 0.953712 O\n0.355053 0.429268 0.046288 O\n0.632729 0.040953 0.985809 O\n0.367271 0.959047 0.014191 O\n0.959047 0.367271 0.514191 O\n0.040953 0.632729 0.485809 O\n0.504222 0.735122 0.613902 O\n0.495778 0.264878 0.386098 O\n0.264878 0.495778 0.886098 O\n0.735122 0.504222 0.113902 O\n0.375546 0.164920 0.575632 O\n0.624454 0.835080 0.424368 O\n0.835080 0.624454 0.924368 O\n0.164920 0.375546 0.075632 O\n0.535925 0.127960 0.739052 O\n0.464075 0.872040 0.260948 O\n0.872040 0.464075 0.760948 O\n0.127960 0.535925 0.239052 O\n0.403367 0.909861 0.791039 O\n0.596633 0.090139 0.208961 O\n0.090139 0.596633 0.708961 O\n0.909861 0.403367 0.291039 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
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"Cd",
"P",
"N",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-N-Na-O-P",
"density": 3.5357271898455784,
"density_atomic": 0.06819679847412408,
"volume": 733.1722473595518,
"volume_molar": 8.830532949849518,
"formula_full": "Na4 Cd6 P8 N2 Cl2 O28",
"formula_reduced": "Na2Cd3P4NClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -314.02993568,
"energy_per_atom": -6.2805987136,
"energy_above_hull": null,
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"energy_uncorrected": -293.56593568,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.546000Z",
"spacegroup": 15
},
{
"id": "mp-1196604",
"created_at": "2022-09-04T14:40:30.692422Z",
"structure_string": "Na4 Ce4 P8 H8 C4 O28\n1.0\n15.596726 0.000000 0.000000\n0.000000 6.679570 0.000000\n0.000000 0.032871 6.752541\nNa Ce P H C O\n4 4 8 8 4 28\ndirect\n0.968293 0.142018 0.190739 Na\n0.468293 0.357982 0.809261 Na\n0.031707 0.857982 0.809261 Na\n0.531707 0.642018 0.190739 Na\n0.890483 0.385288 0.693908 Ce\n0.390483 0.114712 0.306092 Ce\n0.109517 0.614712 0.306092 Ce\n0.609517 0.885288 0.693908 Ce\n0.095078 0.368906 0.812720 P\n0.595078 0.131094 0.187280 P\n0.904922 0.631094 0.187280 P\n0.404922 0.868906 0.812720 P\n0.838433 0.889105 0.528238 P\n0.338433 0.610895 0.471762 P\n0.161567 0.110895 0.471762 P\n0.661567 0.389105 0.528238 P\n0.237427 0.325888 0.687870 H\n0.737427 0.174112 0.312130 H\n0.762573 0.674112 0.312130 H\n0.262573 0.825888 0.687870 H\n0.202260 0.112943 0.822026 H\n0.702260 0.387057 0.177974 H\n0.797740 0.887057 0.177974 H\n0.297740 0.612943 0.822026 H\n0.182585 0.225775 0.711691 C\n0.682585 0.274225 0.288309 C\n0.817415 0.774225 0.288309 C\n0.317415 0.725775 0.711691 C\n0.893616 0.744300 0.650082 O\n0.393616 0.755700 0.349918 O\n0.106384 0.255700 0.349918 O\n0.606384 0.244300 0.650082 O\n0.021293 0.222705 0.860230 O\n0.521293 0.277295 0.139770 O\n0.978707 0.777295 0.139770 O\n0.478707 0.722705 0.860230 O\n0.886741 0.089555 0.496933 O\n0.386741 0.410445 0.503067 O\n0.113259 0.910445 0.503067 O\n0.613259 0.589555 0.496933 O\n0.061617 0.526562 0.663352 O\n0.561617 0.973438 0.336648 O\n0.938383 0.473438 0.336648 O\n0.438383 0.026562 0.663352 O\n0.748078 0.927923 0.612030 O\n0.248078 0.572077 0.387970 O\n0.251922 0.072077 0.387970 O\n0.751922 0.427923 0.612030 O\n0.128359 0.475342 0.000614 O\n0.628359 0.024658 0.999386 O\n0.871641 0.524658 0.999386 O\n0.371641 0.975342 0.000614 O\n0.847607 0.180736 0.915932 O\n0.347607 0.319264 0.084068 O\n0.152393 0.819264 0.084068 O\n0.652393 0.680736 0.915932 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
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"Ce",
"P",
"H",
"C",
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],
"chemical_system": "C-Ce-H-Na-O-P",
"density": 3.3148253257295965,
"density_atomic": 0.0796047254925229,
"volume": 703.4758257568511,
"volume_molar": 7.565054364223198,
"formula_full": "Na4 Ce4 P8 H8 C4 O28",
"formula_reduced": "NaCeP2H2CO7",
"formula_anonymous": "ABCD2E2F7",
"energy": -396.00214048,
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"updated_at": "2021-11-28T01:35:00.435000Z",
"spacegroup": 14
},
{
"id": "mp-43055",
"created_at": "2022-09-04T14:39:41.537290Z",
"structure_string": "Na4 Ce4 Ti4 Nb4 O24 F4\n1.0\n7.379554 0.000000 0.000000\n0.000000 7.379554 0.000000\n0.000000 0.000000 10.484387\nNa Ce Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.500000 0.727655 0.000000 Na\n0.500000 0.272345 0.500000 Na\n0.727655 0.500000 0.750000 Na\n0.272345 0.500000 0.250000 Na\n0.000000 0.728457 0.000000 Ce\n0.271543 0.000000 0.250000 Ce\n0.000000 0.271543 0.500000 Ce\n0.728457 0.000000 0.750000 Ce\n0.000000 0.763609 0.500000 Ti\n0.236391 0.000000 0.750000 Ti\n0.763609 0.000000 0.250000 Ti\n0.000000 0.236391 0.000000 Ti\n0.500000 0.757568 0.500000 Nb\n0.500000 0.242432 0.000000 Nb\n0.757568 0.500000 0.250000 Nb\n0.242432 0.500000 0.750000 Nb\n0.555561 0.948833 0.367535 O\n0.958875 0.958875 0.375000 O\n0.051167 0.444439 0.882465 O\n0.041125 0.041125 0.875000 O\n0.041125 0.958875 0.625000 O\n0.248531 0.226387 0.072146 O\n0.248531 0.773613 0.427854 O\n0.226387 0.248531 0.677854 O\n0.444439 0.948833 0.632465 O\n0.436771 0.436771 0.875000 O\n0.444439 0.051167 0.867535 O\n0.563229 0.563229 0.375000 O\n0.563229 0.436771 0.125000 O\n0.555561 0.051167 0.132465 O\n0.751469 0.773613 0.572146 O\n0.751469 0.226387 0.927854 O\n0.773613 0.248531 0.322146 O\n0.773613 0.751469 0.177854 O\n0.948833 0.444439 0.117535 O\n0.958875 0.041125 0.125000 O\n0.948833 0.555561 0.382465 O\n0.051167 0.555561 0.617535 O\n0.226387 0.751469 0.822146 O\n0.436771 0.563229 0.625000 O\n0.261856 0.738144 0.125000 F\n0.738144 0.261856 0.625000 F\n0.738144 0.738144 0.875000 F\n0.261856 0.261856 0.375000 F\n",
"nsites": 44,
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"elements": [
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],
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"density": 4.872918750962745,
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"volume_molar": 7.814505465491647,
"formula_full": "Na4 Ce4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaCeTiNbO6F",
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"energy": -375.1982143100001,
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"updated_at": "2021-11-28T01:34:44.641000Z",
"spacegroup": 91
},
{
"id": "mp-1221114",
"created_at": "2022-09-04T14:39:36.914918Z",
"structure_string": "Na2 Ce2 Ti2 Nb2 O12 F2\n1.0\n-3.625022 3.805975 5.183926\n3.625022 -3.805975 5.183926\n3.625022 3.805975 -5.183926\nNa Ce Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.921619 0.171619 0.750000 O\n0.315965 0.565965 0.750000 O\n0.936853 0.583675 0.765743 O\n0.317932 0.171110 0.734257 O\n0.936853 0.171110 0.353178 O\n0.317932 0.583675 0.146822 O\n0.078381 0.828381 0.250000 O\n0.684035 0.434035 0.250000 O\n0.063147 0.416325 0.234257 O\n0.682068 0.828890 0.265743 O\n0.063147 0.828890 0.646822 O\n0.682068 0.416325 0.853178 O\n0.620345 0.870345 0.750000 F\n0.379655 0.129655 0.250000 F\n",
"nsites": 22,
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"elements": [
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"formula_full": "Na2 Ce2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaCeTiNbO6F",
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{
"id": "mp-558297",
"created_at": "2022-09-04T14:45:37.939525Z",
"structure_string": "Na4 Ce4 Ti2 Si2 C4 O24\n1.0\n5.068863 0.000000 0.000000\n2.511670 7.196002 0.000000\n2.488930 1.978354 13.688592\nNa Ce Ti Si C O\n4 4 2 2 4 24\ndirect\n0.825575 0.862351 0.473491 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.174425 0.137649 0.526509 Na\n0.405299 0.343016 0.782729 Ce\n0.308518 0.219040 0.217866 Ce\n0.691482 0.780960 0.782134 Ce\n0.594701 0.656984 0.217271 Ce\n0.197956 0.604194 0.999688 Ti\n0.802044 0.395806 0.000312 Ti\n0.907561 0.961295 0.141615 Si\n0.092439 0.038705 0.858385 Si\n0.238215 0.792164 0.647585 C\n0.761785 0.207836 0.352415 C\n0.939090 0.398823 0.653660 C\n0.060910 0.601177 0.346340 C\n0.221912 0.956786 0.156963 O\n0.303260 0.066705 0.756272 O\n0.463137 0.809429 0.594531 O\n0.133976 0.543504 0.259777 O\n0.821608 0.599319 0.393012 O\n0.279444 0.837668 0.916306 O\n0.767140 0.334384 0.623850 O\n0.093880 0.208704 0.916145 O\n0.536863 0.190571 0.405469 O\n0.501253 0.447066 0.918351 O\n0.778088 0.043214 0.843037 O\n0.254176 0.693403 0.736099 O\n0.010696 0.129188 0.378966 O\n0.072700 0.401696 0.082443 O\n0.989304 0.870812 0.621034 O\n0.927300 0.598304 0.917557 O\n0.745824 0.306597 0.263901 O\n0.866024 0.456496 0.740223 O\n0.720556 0.162332 0.083694 O\n0.178392 0.400681 0.606988 O\n0.696740 0.933295 0.243728 O\n0.906120 0.791296 0.083855 O\n0.498747 0.552934 0.081649 O\n0.232860 0.665616 0.376150 O\n",
"nsites": 40,
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"formula_full": "Na4 Ce4 Ti2 Si2 C4 O24",
"formula_reduced": "Na2Ce2TiSi(CO6)2",
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"energy": -329.08706214,
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"updated_at": "2021-11-28T01:37:06.373000Z",
"spacegroup": 2
},
{
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}