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{
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{
"id": "mp-1194882",
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"structure_string": "Ba4 Mn4 P4 Cl4 O16 F4\n1.0\n8.710321 0.000000 0.000000\n0.000000 7.346113 0.000000\n0.000000 2.725395 8.640758\nBa Mn P Cl O F\n4 4 4 4 16 4\ndirect\n0.768308 0.041972 0.115416 Ba\n0.268308 0.958028 0.384584 Ba\n0.231692 0.958028 0.884584 Ba\n0.731692 0.041972 0.615416 Ba\n0.998592 0.388677 0.774002 Mn\n0.498592 0.611323 0.725998 Mn\n0.001408 0.611323 0.225998 Mn\n0.501408 0.388677 0.274002 Mn\n0.751450 0.552742 0.987909 P\n0.251450 0.447258 0.512091 P\n0.248550 0.447258 0.012091 P\n0.748550 0.552742 0.487909 P\n0.033843 0.767623 0.672463 Cl\n0.533843 0.232377 0.827537 Cl\n0.966157 0.232377 0.327537 Cl\n0.466157 0.767623 0.172463 Cl\n0.651510 0.411172 0.112044 O\n0.151510 0.588828 0.387956 O\n0.348490 0.588828 0.887956 O\n0.848490 0.411172 0.612044 O\n0.853743 0.417022 0.928781 O\n0.353743 0.582978 0.571219 O\n0.146257 0.582978 0.071219 O\n0.646257 0.417022 0.428781 O\n0.655124 0.686871 0.856070 O\n0.155124 0.313129 0.643930 O\n0.344876 0.313129 0.143930 O\n0.844876 0.686871 0.356070 O\n0.846049 0.683836 0.059313 O\n0.346049 0.316164 0.440687 O\n0.153951 0.316164 0.940687 O\n0.653951 0.683836 0.559313 O\n0.930209 0.091722 0.844240 F\n0.430209 0.908278 0.655760 F\n0.069791 0.908278 0.155760 F\n0.569791 0.091722 0.344240 F\n",
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{
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"structure_string": "Na4 Sn4 P4 H4 O16 F4\n1.0\n4.971341 0.000000 0.000000\n0.000000 5.319396 0.000000\n0.000000 0.000000 19.364438\nNa Sn P H O F\n4 4 4 4 16 4\ndirect\n0.253149 0.250000 0.508617 Na\n0.753149 0.250000 0.991383 Na\n0.746851 0.750000 0.491383 Na\n0.246851 0.750000 0.008617 Na\n0.704941 0.250000 0.361556 Sn\n0.204941 0.250000 0.138444 Sn\n0.295059 0.750000 0.638444 Sn\n0.795059 0.750000 0.861556 Sn\n0.276027 0.750000 0.372840 P\n0.776027 0.750000 0.127160 P\n0.723973 0.250000 0.627160 P\n0.223973 0.250000 0.872840 P\n0.205270 0.750000 0.260851 H\n0.705270 0.750000 0.239149 H\n0.794730 0.250000 0.739149 H\n0.294730 0.250000 0.760851 H\n0.407704 0.987048 0.404767 O\n0.907704 0.512952 0.095233 O\n0.592296 0.487048 0.595233 O\n0.092296 0.012952 0.904767 O\n0.592296 0.012952 0.595233 O\n0.092296 0.487048 0.904767 O\n0.407704 0.512952 0.404767 O\n0.907704 0.987048 0.095233 O\n0.971135 0.750000 0.376956 O\n0.471135 0.750000 0.123044 O\n0.028865 0.250000 0.623044 O\n0.528865 0.250000 0.876956 O\n0.364992 0.750000 0.291354 O\n0.864992 0.750000 0.208646 O\n0.635008 0.250000 0.708646 O\n0.135008 0.250000 0.791354 O\n0.830012 0.250000 0.463566 F\n0.330012 0.250000 0.036434 F\n0.169988 0.750000 0.536434 F\n0.669988 0.750000 0.963566 F\n",
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"elements": [
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"density_atomic": 0.07030103635656575,
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"volume_molar": 8.566219037591136,
"formula_full": "Na4 Sn4 P4 H4 O16 F4",
"formula_reduced": "NaSnPHO4F",
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"updated_at": "2021-11-28T01:37:15.359000Z",
"spacegroup": 62
},
{
"id": "mp-766448",
"created_at": "2022-09-04T14:41:24.301140Z",
"structure_string": "Na4 Sn4 P4 H4 O16 F4\n1.0\n4.869816 0.000000 0.000000\n0.000000 5.324851 0.000000\n0.000000 0.000000 19.138701\nNa Sn P H O F\n4 4 4 4 16 4\ndirect\n0.230365 0.750000 0.009179 Na\n0.269635 0.250000 0.509179 Na\n0.730365 0.750000 0.490821 Na\n0.769635 0.250000 0.990821 Na\n0.227235 0.250000 0.138164 Sn\n0.272765 0.750000 0.638164 Sn\n0.727235 0.250000 0.361836 Sn\n0.772765 0.750000 0.861836 Sn\n0.207381 0.250000 0.872426 P\n0.292619 0.750000 0.372426 P\n0.707381 0.250000 0.627574 P\n0.792619 0.750000 0.127574 P\n0.077546 0.750000 0.221429 H\n0.422454 0.250000 0.721429 H\n0.577546 0.750000 0.278571 H\n0.922454 0.250000 0.778571 H\n0.017722 0.250000 0.625417 O\n0.078116 0.012609 0.906157 O\n0.078116 0.487391 0.906157 O\n0.120653 0.250000 0.789920 O\n0.379347 0.750000 0.289920 O\n0.421884 0.512609 0.406157 O\n0.421884 0.987391 0.406157 O\n0.482278 0.750000 0.125417 O\n0.517722 0.250000 0.874583 O\n0.578116 0.012609 0.593843 O\n0.578116 0.487391 0.593843 O\n0.620653 0.250000 0.710080 O\n0.879347 0.750000 0.210080 O\n0.921884 0.512609 0.093843 O\n0.921884 0.987391 0.093843 O\n0.982278 0.750000 0.374583 O\n0.150543 0.750000 0.534985 F\n0.349457 0.250000 0.034985 F\n0.650543 0.750000 0.965015 F\n0.849457 0.250000 0.465015 F\n",
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"volume": 496.28650916761023,
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"formula_full": "Na4 Sn4 P4 H4 O16 F4",
"formula_reduced": "NaSnPHO4F",
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"energy": -226.8836928,
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"spacegroup": 62
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{
"id": "mp-1200250",
"created_at": "2022-09-04T14:42:46.520636Z",
"structure_string": "Na4 Li4 Ni4 P4 O16 F4\n1.0\n11.297374 0.000000 0.000000\n0.000000 5.078519 0.000000\n0.000000 0.031244 6.847585\nNa Li Ni P O F\n4 4 4 4 16 4\ndirect\n0.334891 0.751804 0.490295 Na\n0.834891 0.748196 0.509705 Na\n0.665109 0.248196 0.509705 Na\n0.165109 0.251804 0.490295 Na\n0.418380 0.265990 0.255134 Li\n0.918380 0.234010 0.744866 Li\n0.581620 0.734010 0.744866 Li\n0.081620 0.765990 0.255134 Li\n0.327869 0.734223 0.019693 Ni\n0.827869 0.765777 0.980307 Ni\n0.672131 0.265777 0.980307 Ni\n0.172131 0.234223 0.019693 Ni\n0.081810 0.725617 0.756492 P\n0.581810 0.774383 0.243508 P\n0.918190 0.274383 0.243508 P\n0.418190 0.225617 0.756492 P\n0.375803 0.262568 0.544444 O\n0.875803 0.237432 0.455556 O\n0.624197 0.737432 0.455556 O\n0.124197 0.762568 0.544444 O\n0.170952 0.863275 0.897706 O\n0.670952 0.636725 0.102294 O\n0.829048 0.136725 0.102294 O\n0.329048 0.363275 0.897706 O\n0.426244 0.924736 0.805264 O\n0.926244 0.575264 0.194736 O\n0.573756 0.075264 0.194736 O\n0.073756 0.424736 0.805264 O\n0.541407 0.356634 0.783667 O\n0.041407 0.143366 0.216333 O\n0.458593 0.643366 0.216333 O\n0.958593 0.856634 0.783667 O\n0.286563 0.034979 0.210377 F\n0.786563 0.465021 0.789623 F\n0.713437 0.965021 0.789623 F\n0.213437 0.534979 0.210377 F\n",
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"formula_full": "Na4 Li4 Ni4 P4 O16 F4",
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"energy": -234.81581025,
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{
"id": "mp-1196828",
"created_at": "2022-09-04T14:42:21.229020Z",
"structure_string": "Na4 Li4 Mg4 P4 O16 F4\n1.0\n11.346737 0.000000 0.000000\n0.000000 5.082258 0.000000\n0.000000 0.002510 6.896340\nNa Li Mg P O F\n4 4 4 4 16 4\ndirect\n0.665413 0.753091 0.511399 Na\n0.165413 0.746909 0.488601 Na\n0.334587 0.246909 0.488601 Na\n0.834587 0.253091 0.511399 Na\n0.580184 0.263222 0.740257 Li\n0.080184 0.236778 0.259743 Li\n0.419816 0.736778 0.259743 Li\n0.919816 0.763222 0.740257 Li\n0.328970 0.263463 0.018398 Mg\n0.828970 0.236537 0.981602 Mg\n0.671030 0.736537 0.981602 Mg\n0.171030 0.763463 0.018398 Mg\n0.418189 0.771268 0.754304 P\n0.918189 0.728732 0.245696 P\n0.581811 0.228732 0.245696 P\n0.081811 0.271268 0.754304 P\n0.376194 0.740127 0.542171 O\n0.876194 0.759873 0.457829 O\n0.623806 0.259873 0.457829 O\n0.123806 0.240127 0.542171 O\n0.328305 0.631295 0.890882 O\n0.828305 0.868705 0.109118 O\n0.671695 0.368705 0.109118 O\n0.171695 0.131295 0.890882 O\n0.426124 0.071096 0.805233 O\n0.926124 0.428904 0.194767 O\n0.573876 0.928904 0.194767 O\n0.073876 0.571096 0.805233 O\n0.541123 0.642394 0.782834 O\n0.041123 0.857606 0.217166 O\n0.458877 0.357606 0.217166 O\n0.958877 0.142394 0.782834 O\n0.212791 0.464422 0.199264 F\n0.712791 0.035578 0.800736 F\n0.787209 0.535578 0.800736 F\n0.287209 0.964422 0.199264 F\n",
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"formula_full": "Na4 Li4 Mg4 P4 O16 F4",
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{
"id": "mp-1199092",
"created_at": "2022-09-04T14:42:54.580590Z",
"structure_string": "Zn4 P4 H20 C4 N4 Cl4 O12\n1.0\n4.573262 0.000000 -1.458265\n-4.546423 0.000000 -6.859903\n0.000000 16.096454 0.000000\nZn P H C N Cl O\n4 4 20 4 4 4 12\ndirect\n0.579522 0.172190 0.179085 Zn\n0.920478 0.327810 0.679085 Zn\n0.420478 0.827810 0.820915 Zn\n0.079522 0.672190 0.320915 Zn\n0.959688 0.914469 0.166594 P\n0.540312 0.585531 0.666593 P\n0.040312 0.085531 0.833407 P\n0.459688 0.414469 0.333406 P\n0.527338 0.584239 0.137654 H\n0.972662 0.915761 0.637654 H\n0.472662 0.415761 0.862346 H\n0.027338 0.084239 0.362346 H\n0.336313 0.725080 0.149349 H\n0.163687 0.774920 0.649349 H\n0.663687 0.274920 0.850651 H\n0.836313 0.225080 0.350651 H\n0.341984 0.630797 0.057499 H\n0.158016 0.869203 0.557499 H\n0.658016 0.369203 0.942501 H\n0.841984 0.130797 0.442501 H\n0.850664 0.758790 0.036226 H\n0.649336 0.741210 0.536226 H\n0.149336 0.241210 0.963774 H\n0.350664 0.258790 0.463774 H\n0.654021 0.912217 0.045781 H\n0.845979 0.587783 0.545781 H\n0.345979 0.087783 0.954219 H\n0.154021 0.412217 0.454219 H\n0.728115 0.816411 0.079677 C\n0.771885 0.683589 0.579677 C\n0.271885 0.183589 0.920323 C\n0.228115 0.316411 0.420323 C\n0.468605 0.681376 0.108214 N\n0.031395 0.818624 0.608214 N\n0.531395 0.318624 0.891786 N\n0.968605 0.181376 0.391786 N\n0.797323 0.370273 0.084930 Cl\n0.702677 0.129727 0.584930 Cl\n0.202677 0.629727 0.915070 Cl\n0.297323 0.870273 0.415070 Cl\n0.233584 0.024280 0.124388 O\n0.266416 0.475720 0.624388 O\n0.766416 0.975720 0.875612 O\n0.733584 0.524280 0.375612 O\n0.519645 0.262629 0.287731 O\n0.980355 0.237371 0.787731 O\n0.480355 0.737371 0.712269 O\n0.019645 0.762629 0.212269 O\n0.794899 0.010932 0.220806 O\n0.705101 0.489068 0.720806 O\n0.205101 0.989068 0.779194 O\n0.294899 0.510932 0.279194 O\n",
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],
"chemical_system": "C-Cl-H-N-O-P-Zn",
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{
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