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{
"id": "mp-699447",
"created_at": "2022-09-04T14:41:18.720279Z",
"structure_string": "Rb4 Li4 H16 S8 N8 O24\n1.0\n7.947459 0.000000 0.000000\n-1.413756 9.877302 0.000000\n-0.703651 -3.690878 10.289860\nRb Li H S N O\n4 4 16 8 8 24\ndirect\n0.759320 0.102051 0.145117 Rb\n0.240680 0.897949 0.854883 Rb\n0.223190 0.904574 0.339829 Rb\n0.776810 0.095426 0.660171 Rb\n0.889862 0.723600 0.052370 Li\n0.110138 0.276400 0.947630 Li\n0.115655 0.289721 0.457257 Li\n0.884345 0.710279 0.542743 Li\n0.548721 0.656538 0.849731 H\n0.451279 0.343462 0.150269 H\n0.690804 0.583926 0.751675 H\n0.309196 0.416074 0.248325 H\n0.534939 0.656395 0.326340 H\n0.465061 0.343605 0.673660 H\n0.542884 0.662146 0.173215 H\n0.457116 0.337854 0.826785 H\n0.501981 0.319961 0.387358 H\n0.498019 0.680039 0.612642 H\n0.557274 0.186758 0.435253 H\n0.442726 0.813242 0.564747 H\n0.223690 0.508211 0.783299 H\n0.776310 0.491789 0.216701 H\n0.026616 0.525710 0.825336 H\n0.973384 0.474290 0.174664 H\n0.746338 0.825528 0.826847 S\n0.253662 0.174472 0.173153 S\n0.732030 0.834150 0.322721 S\n0.267970 0.165850 0.677279 S\n0.759354 0.381037 0.508894 S\n0.240646 0.618963 0.491106 S\n0.233667 0.609250 0.996709 S\n0.766333 0.390750 0.003291 S\n0.619243 0.665477 0.775886 N\n0.380757 0.334523 0.224114 N\n0.613483 0.671248 0.258834 N\n0.386517 0.328752 0.741166 N\n0.557059 0.295365 0.464099 N\n0.442941 0.704635 0.535901 N\n0.152822 0.574655 0.843382 N\n0.847178 0.425345 0.156618 N\n0.630957 0.930709 0.856381 O\n0.369043 0.069291 0.143619 O\n0.842759 0.828656 0.717218 O\n0.157241 0.171344 0.282782 O\n0.864259 0.839566 0.942114 O\n0.135741 0.160434 0.057886 O\n0.623380 0.945235 0.359883 O\n0.376620 0.054765 0.640117 O\n0.836165 0.829551 0.437102 O\n0.163835 0.170449 0.562898 O\n0.836707 0.849468 0.220139 O\n0.163293 0.150532 0.779861 O\n0.761887 0.515156 0.480860 O\n0.238113 0.484844 0.519140 O\n0.869406 0.286330 0.431794 O\n0.130594 0.713670 0.568206 O\n0.792542 0.401372 0.648173 O\n0.207458 0.598628 0.351827 O\n0.412329 0.675752 0.002657 O\n0.587671 0.324248 0.997343 O\n0.131767 0.710440 0.074976 O\n0.868233 0.289560 0.925024 O\n0.220215 0.476573 0.030085 O\n0.779785 0.523427 0.969915 O\n",
"nsites": 64,
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"elements": [
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"H",
"S",
"N",
"O"
],
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"density": 2.3401188695595447,
"density_atomic": 0.07923259487050889,
"volume": 807.7483781087346,
"volume_molar": 7.600585049425786,
"formula_full": "Rb4 Li4 H16 S8 N8 O24",
"formula_reduced": "RbLiH4S2(NO3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -377.90447203,
"energy_per_atom": -5.90475737546875,
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"energy_uncorrected": -358.52847203,
"band_gap": 5.2525,
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"total_magnetization": 0.0006147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.342000Z",
"spacegroup": 2
},
{
"id": "mp-1235620",
"created_at": "2022-09-04T14:41:19.518484Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.061673 0.000152 0.000224\n-3.030705 5.248887 0.000222\n0.000535 0.000953 15.081978\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333368 0.666689 0.356785 Ba\n0.333313 0.666681 0.794392 Ba\n0.666632 0.333311 0.643215 Ba\n0.666638 0.333320 0.932296 Ba\n0.333362 0.666680 0.067704 Ba\n0.666687 0.333319 0.205608 Ba\n0.000000 0.000000 0.500000 Li\n0.999946 0.999923 0.816656 Nb\n0.000054 0.000077 0.183344 Nb\n0.000000 0.000000 0.000000 Ir\n0.666711 0.333330 0.428216 Cl\n0.333289 0.666670 0.571784 Cl\n0.154683 0.309359 0.916264 O\n0.320904 0.160453 0.756706 O\n0.160457 0.320940 0.243314 O\n0.839543 0.679060 0.756686 O\n0.839551 0.160472 0.756713 O\n0.845317 0.690641 0.083736 O\n0.160449 0.839528 0.243287 O\n0.309373 0.154699 0.083783 O\n0.845293 0.154712 0.083786 O\n0.690627 0.845301 0.916217 O\n0.679096 0.839547 0.243294 O\n0.154707 0.845288 0.916214 O\n",
"nsites": 24,
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"elements": [
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"Nb",
"Ir",
"Cl",
"O"
],
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"density": 5.09310808000817,
"density_atomic": 0.0500134628573426,
"volume": 479.87079135986085,
"volume_molar": 12.04103938409031,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
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"energy": -171.44093671000002,
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"spacegroup": 164
},
{
"id": "mp-1196129",
"created_at": "2022-09-04T14:41:20.344063Z",
"structure_string": "Na4 Fe6 P4 H4 C16 O36\n1.0\n5.809031 0.000000 -0.720038\n0.000000 10.527704 0.000000\n-0.013432 0.000000 15.149098\nNa Fe P H C O\n4 6 4 4 16 36\ndirect\n0.627891 0.249163 0.325068 Na\n0.127891 0.250837 0.825068 Na\n0.372109 0.750837 0.674932 Na\n0.872109 0.749163 0.174932 Na\n0.088463 0.055936 0.257449 Fe\n0.588463 0.444064 0.757449 Fe\n0.911537 0.944064 0.742551 Fe\n0.411537 0.555936 0.242551 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.924675 0.186436 0.047069 P\n0.424675 0.313564 0.547069 P\n0.075325 0.813564 0.952931 P\n0.575325 0.686436 0.452931 P\n0.951542 0.059100 0.929616 H\n0.451542 0.440900 0.429616 H\n0.048458 0.940900 0.070384 H\n0.548458 0.559100 0.570384 H\n0.623888 0.169887 0.051666 C\n0.123888 0.330113 0.551666 C\n0.376112 0.830113 0.948334 C\n0.876112 0.669887 0.448334 C\n0.411132 0.848089 0.237418 C\n0.911132 0.651911 0.737418 C\n0.588868 0.151911 0.762582 C\n0.088868 0.348089 0.262582 C\n0.561698 0.969492 0.245587 C\n0.061698 0.530508 0.745587 C\n0.438302 0.030507 0.754413 C\n0.938302 0.469492 0.254413 C\n0.977764 0.030682 0.452904 C\n0.477764 0.469318 0.952904 C\n0.022236 0.969318 0.547096 C\n0.522236 0.530682 0.047096 C\n0.987939 0.324571 0.061109 O\n0.487939 0.175429 0.561109 O\n0.012061 0.675429 0.938891 O\n0.512061 0.824571 0.438891 O\n0.047888 0.088413 0.110835 O\n0.547888 0.411587 0.610835 O\n0.952112 0.911587 0.889165 O\n0.452112 0.588413 0.389165 O\n0.970492 0.151411 0.948025 O\n0.470492 0.348589 0.448025 O\n0.029508 0.848589 0.051975 O\n0.529508 0.651411 0.551975 O\n0.199650 0.863489 0.242260 O\n0.699650 0.636511 0.742260 O\n0.800350 0.136511 0.757740 O\n0.300350 0.363489 0.257740 O\n0.509944 0.742919 0.225991 O\n0.009944 0.757081 0.725991 O\n0.490056 0.257081 0.774009 O\n0.990056 0.242919 0.274009 O\n0.772177 0.956698 0.237692 O\n0.272177 0.543302 0.737692 O\n0.227823 0.043302 0.762308 O\n0.727823 0.456698 0.262308 O\n0.456868 0.071355 0.259890 O\n0.956868 0.428645 0.759890 O\n0.543132 0.928645 0.740110 O\n0.043132 0.571355 0.240110 O\n0.775526 0.067053 0.425941 O\n0.275526 0.432947 0.925941 O\n0.224474 0.932947 0.574059 O\n0.724474 0.567053 0.074059 O\n0.151023 0.038902 0.409665 O\n0.651023 0.461098 0.909665 O\n0.848977 0.961098 0.590335 O\n0.348977 0.538902 0.090335 O\n",
"nsites": 70,
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"elements": [
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],
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"density": 2.3717404740394756,
"density_atomic": 0.07556516545728577,
"volume": 926.3527655420598,
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"formula_full": "Na4 Fe6 P4 H4 C16 O36",
"formula_reduced": "Na2Fe3P2H2(C4O9)2",
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"energy": -511.58086920000005,
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"updated_at": "2021-11-28T01:35:18.040000Z",
"spacegroup": 14
},
{
"id": "mp-640564",
"created_at": "2022-09-04T14:40:40.936209Z",
"structure_string": "Ag2 Sb2 C12 N8 O4 F12\n1.0\n5.171390 5.983753 0.000000\n-5.171390 5.983753 0.000000\n0.000000 0.048039 10.688679\nAg Sb C N O F\n2 2 12 8 4 12\ndirect\n0.303065 0.696935 0.750000 Ag\n0.696935 0.303065 0.250000 Ag\n0.702373 0.297627 0.750000 Sb\n0.297627 0.702373 0.250000 Sb\n0.226014 0.052632 0.941680 C\n0.184437 0.215889 0.007955 C\n0.792527 0.635067 0.069530 C\n0.815563 0.784111 0.992045 C\n0.215889 0.184437 0.507955 C\n0.052632 0.226014 0.441680 C\n0.364933 0.207473 0.430470 C\n0.784111 0.815563 0.492045 C\n0.635067 0.792527 0.569530 C\n0.947368 0.773986 0.558320 C\n0.207473 0.364933 0.930470 C\n0.773986 0.947368 0.058320 C\n0.256430 0.923797 0.888689 N\n0.772233 0.520518 0.133189 N\n0.520518 0.772233 0.633189 N\n0.076203 0.743570 0.611311 N\n0.923797 0.256430 0.388689 N\n0.743570 0.076203 0.111311 N\n0.227767 0.479482 0.866811 N\n0.479482 0.227767 0.366811 N\n0.225972 0.135687 0.616032 O\n0.135687 0.225972 0.116032 O\n0.774028 0.864313 0.383968 O\n0.864313 0.774028 0.883968 O\n0.895266 0.228425 0.857477 F\n0.104734 0.771575 0.142523 F\n0.630919 0.491359 0.855300 F\n0.228425 0.895266 0.357477 F\n0.491359 0.630919 0.355300 F\n0.508641 0.369081 0.644700 F\n0.838018 0.431508 0.652177 F\n0.161982 0.568492 0.347823 F\n0.369081 0.508641 0.144700 F\n0.568492 0.161982 0.847823 F\n0.771575 0.104734 0.642523 F\n0.431508 0.838018 0.152177 F\n",
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"elements": [
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],
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"formula_full": "Ag2 Sb2 C12 N8 O4 F12",
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"spacegroup": 15
},
{
"id": "mp-772555",
"created_at": "2022-09-04T14:40:55.535603Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.787145 0.000000 0.000000\n0.000000 8.885582 0.000000\n0.000000 0.093158 10.262464\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.501352 0.083558 0.879343 Na\n0.498648 0.083558 0.379343 Na\n0.248934 0.255451 0.624818 Na\n0.751066 0.255451 0.124818 Na\n0.751437 0.743654 0.876425 Na\n0.248253 0.743242 0.875993 Na\n0.751747 0.743242 0.375993 Na\n0.248563 0.743654 0.376425 Na\n0.733580 0.270437 0.617748 Li\n0.266420 0.270437 0.117748 Li\n0.992599 0.914449 0.626433 Li\n0.007401 0.914449 0.126433 Li\n0.001703 0.359978 0.889122 Mn\n0.998297 0.359978 0.389122 Mn\n0.499079 0.639728 0.612002 Mn\n0.500921 0.639728 0.112002 Mn\n0.504598 0.408938 0.853389 P\n0.495402 0.408938 0.353389 P\n0.995079 0.590710 0.649115 P\n0.004921 0.590710 0.149115 P\n0.999015 0.053156 0.865098 C\n0.000985 0.053156 0.365098 C\n0.508334 0.944839 0.631614 C\n0.491666 0.944839 0.131614 C\n0.525123 0.090486 0.640648 O\n0.474877 0.090486 0.140648 O\n0.999024 0.092511 0.986860 O\n0.000976 0.092511 0.486860 O\n0.998351 0.154639 0.772346 O\n0.001649 0.154639 0.272346 O\n0.319528 0.316799 0.895524 O\n0.686927 0.318104 0.899936 O\n0.313073 0.318104 0.399936 O\n0.680472 0.316799 0.395524 O\n0.511990 0.422687 0.700804 O\n0.981689 0.430179 0.589267 O\n0.488010 0.422687 0.200804 O\n0.018311 0.430179 0.089267 O\n0.499783 0.569701 0.910763 O\n0.998804 0.571508 0.800238 O\n0.500217 0.569701 0.410763 O\n0.001196 0.571508 0.300238 O\n0.816915 0.691955 0.609559 O\n0.181735 0.679809 0.605971 O\n0.818265 0.679809 0.105971 O\n0.183085 0.691955 0.109559 O\n0.498874 0.860856 0.736136 O\n0.501126 0.860856 0.236136 O\n0.499724 0.880626 0.518582 O\n0.500276 0.880626 0.018582 O\n0.000030 0.912000 0.832270 O\n0.999970 0.912000 0.332270 O\n",
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"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
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"spacegroup": 7
},
{
"id": "mp-867682",
"created_at": "2022-09-04T14:40:33.070384Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n4.424348 5.312308 0.051949\n-5.884107 5.293871 -0.013372\n-2.063204 -2.792536 6.462034\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.747328 0.821055 0.180224 Li\n0.247350 0.321033 0.180267 Li\n0.496816 0.499666 0.993835 V\n0.997062 0.999768 0.994103 V\n0.002555 0.498246 0.502510 Cr\n0.502753 0.998109 0.502589 Cr\n0.275556 0.841792 0.756008 P\n0.775647 0.341751 0.756092 P\n0.724299 0.162531 0.243698 P\n0.224284 0.662510 0.243689 P\n0.195494 0.932953 0.907291 O\n0.695448 0.432875 0.907260 O\n0.588104 0.235485 0.597412 O\n0.087919 0.735640 0.597232 O\n0.342114 0.982917 0.664509 O\n0.842062 0.482885 0.664520 O\n0.518133 0.276898 0.125325 O\n0.018154 0.776910 0.125306 O\n0.478763 0.732477 0.901964 O\n0.978960 0.232618 0.902082 O\n0.665479 0.013094 0.336111 O\n0.165346 0.513111 0.336055 O\n0.420933 0.763606 0.395382 O\n0.920898 0.263635 0.395370 O\n0.789036 0.063971 0.086352 O\n0.288887 0.563889 0.086331 O\n0.233957 0.090944 0.260050 F\n0.733852 0.591004 0.259906 F\n0.767320 0.911980 0.738449 F\n0.267027 0.412048 0.737965 F\n",
"nsites": 30,
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"F"
],
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"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
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"energy": -231.61999529,
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"spacegroup": 1
},
{
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"is_magnetic": true,
"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.996000Z",
"spacegroup": 1
}
]
}