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{
"id": "mp-562382",
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"structure_string": "Na4 Co4 B4 P8 H8 O36\n1.0\n11.499281 0.000000 0.000000\n0.000000 6.586166 0.000000\n0.000000 2.864879 9.292089\nNa Co B P H O\n4 4 4 8 8 36\ndirect\n0.312978 0.069795 0.448406 Na\n0.187022 0.069795 0.948406 Na\n0.687022 0.930205 0.551594 Na\n0.812978 0.930205 0.051594 Na\n0.923592 0.618710 0.598562 Co\n0.076408 0.381290 0.401438 Co\n0.423592 0.381290 0.901438 Co\n0.576408 0.618710 0.098562 Co\n0.955421 0.269294 0.151862 B\n0.544579 0.269294 0.651862 B\n0.455421 0.730706 0.348138 B\n0.044579 0.730706 0.848138 B\n0.327116 0.471097 0.565123 P\n0.062617 0.923817 0.317431 P\n0.437383 0.923817 0.817431 P\n0.937383 0.076183 0.682569 P\n0.827116 0.528903 0.934877 P\n0.562617 0.076183 0.182569 P\n0.172884 0.471097 0.065123 P\n0.672884 0.528903 0.434877 P\n0.828810 0.262041 0.790257 H\n0.328810 0.737959 0.709743 H\n0.671190 0.262041 0.290257 H\n0.136203 0.575966 0.725676 H\n0.636203 0.424034 0.774324 H\n0.171190 0.737959 0.209743 H\n0.863797 0.424034 0.274324 H\n0.363797 0.575966 0.225677 H\n0.358595 0.693611 0.452835 O\n0.546882 0.034690 0.725292 O\n0.274320 0.368937 0.013227 O\n0.858595 0.306389 0.047165 O\n0.528269 0.298813 0.087833 O\n0.694385 0.487399 0.289041 O\n0.444670 0.603543 0.247913 O\n0.614608 0.929665 0.103882 O\n0.141405 0.693611 0.952835 O\n0.385392 0.070335 0.896118 O\n0.471731 0.701187 0.912167 O\n0.305615 0.512601 0.710959 O\n0.067326 0.317432 0.072468 O\n0.567326 0.682568 0.427532 O\n0.953118 0.034690 0.225292 O\n0.885392 0.929665 0.603882 O\n0.453118 0.965310 0.274708 O\n0.055330 0.603543 0.747913 O\n0.114608 0.070335 0.396118 O\n0.432674 0.317432 0.572468 O\n0.774320 0.631063 0.486773 O\n0.641405 0.306389 0.547165 O\n0.555330 0.396457 0.752087 O\n0.194385 0.512601 0.210959 O\n0.844631 0.106081 0.796347 O\n0.046882 0.965310 0.774708 O\n0.944670 0.396457 0.252087 O\n0.028269 0.701187 0.412167 O\n0.344631 0.893919 0.703653 O\n0.655369 0.106081 0.296347 O\n0.725680 0.631063 0.986773 O\n0.225680 0.368937 0.513227 O\n0.805615 0.487399 0.789041 O\n0.155369 0.893919 0.203653 O\n0.971731 0.298813 0.587833 O\n0.932674 0.682568 0.927532 O\n",
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"formula_full": "Na4 Co4 B4 P8 H8 O36",
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"updated_at": "2021-11-28T01:34:39.998000Z",
"spacegroup": 14
},
{
"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",
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"elements": [
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"formula_full": "Na4 Ce4 Ti2 Si2 C4 O24",
"formula_reduced": "Na2Ce2TiSi(CO6)2",
"formula_anonymous": "ABC2D2E2F12",
"energy": -329.08706214,
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{
"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",
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"formula_full": "Na4 Ce4 Ti4 Nb4 O24 F4",
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},
{
"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",
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{
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"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",
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"formula_full": "Na4 Ce4 P8 H8 C4 O28",
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{
"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",
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"formula_full": "Na4 Cd6 P8 N2 Cl2 O28",
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},
{
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"formula_full": "Na2 Ca29 Zr1 Si16 O56 F16",
"formula_reduced": "Na2Ca29ZrSi16(O7F2)8",
"formula_anonymous": "AB2C16D16E29F56",
"energy": -830.71986545,
"energy_per_atom": -6.922665545416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -797.28786545,
"band_gap": 2.3014,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0155603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.842000Z",
"spacegroup": 1
},
{
"id": "mp-1210579",
"created_at": "2022-09-04T14:41:50.135211Z",
"structure_string": "Na8 Ca4 Zr4 Si8 O28 F8\n1.0\n10.608794 0.000000 0.000000\n0.000000 7.353737 0.000000\n0.000000 0.015859 10.200756\nNa Ca Zr Si O F\n8 4 4 8 28 8\ndirect\n0.427901 0.618293 0.120170 Na\n0.572099 0.381707 0.879830 Na\n0.927901 0.381707 0.379830 Na\n0.072099 0.618293 0.620170 Na\n0.431123 0.128174 0.124365 Na\n0.568877 0.871826 0.875635 Na\n0.931123 0.871826 0.375635 Na\n0.068877 0.128174 0.624365 Na\n0.298750 0.373908 0.394130 Ca\n0.701250 0.626092 0.605870 Ca\n0.798750 0.626092 0.105870 Ca\n0.201250 0.373908 0.894130 Ca\n0.802085 0.125693 0.109004 Zr\n0.197915 0.874307 0.890996 Zr\n0.302085 0.874307 0.390996 Zr\n0.697915 0.125693 0.609004 Zr\n0.120284 0.598868 0.170813 Si\n0.879716 0.401132 0.829187 Si\n0.620284 0.401132 0.329187 Si\n0.379716 0.598868 0.670813 Si\n0.120980 0.154674 0.166894 Si\n0.879020 0.845326 0.833106 Si\n0.620980 0.845326 0.333106 Si\n0.379020 0.154674 0.666894 Si\n0.147831 0.662454 0.017962 O\n0.852169 0.337546 0.982038 O\n0.647831 0.337546 0.482038 O\n0.352169 0.662454 0.517962 O\n0.237460 0.667411 0.265399 O\n0.762540 0.332589 0.734601 O\n0.737460 0.332589 0.234601 O\n0.262540 0.667411 0.765399 O\n0.149031 0.375379 0.165743 O\n0.850969 0.624621 0.834257 O\n0.649031 0.624621 0.334257 O\n0.350969 0.375379 0.665743 O\n0.150108 0.088221 0.017126 O\n0.849892 0.911779 0.982874 O\n0.650108 0.911779 0.482874 O\n0.349892 0.088221 0.517126 O\n0.480898 0.360522 0.277375 O\n0.519102 0.639478 0.722625 O\n0.980898 0.639478 0.222625 O\n0.019102 0.360522 0.777375 O\n0.975465 0.116795 0.210879 O\n0.024535 0.883205 0.789121 O\n0.475465 0.883205 0.289121 O\n0.524535 0.116795 0.710879 O\n0.228418 0.079149 0.268480 O\n0.771582 0.920851 0.731520 O\n0.728418 0.920851 0.231520 O\n0.271582 0.079149 0.768480 O\n0.387261 0.370762 0.985069 F\n0.612739 0.629238 0.014931 F\n0.887261 0.629238 0.514931 F\n0.112739 0.370762 0.485069 F\n0.622894 0.124501 0.015710 F\n0.377106 0.875499 0.984290 F\n0.122894 0.875499 0.484290 F\n0.877106 0.124501 0.515710 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Zr",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Zr",
"density": 3.200411796578845,
"density_atomic": 0.07539538805857075,
"volume": 795.8046446208238,
"volume_molar": 7.987412645613962,
"formula_full": "Na8 Ca4 Zr4 Si8 O28 F8",
"formula_reduced": "Na2CaZrSi2O7F2",
"formula_anonymous": "ABC2D2E2F7",
"energy": -452.15691842,
"energy_per_atom": -7.535948640333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.22491842,
"band_gap": 4.6892,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.888000Z",
"spacegroup": 14
}
]
}