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{
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"results": [
{
"id": "mp-1223617",
"created_at": "2022-09-04T14:41:07.449997Z",
"structure_string": "K4 Mg8 Al4 Fe4 Si12 H8 O48\n1.0\n5.292368 0.002345 -0.962987\n0.005840 -18.629082 0.074575\n-0.064172 0.042674 -10.694791\nK Mg Al Fe Si H O\n4 8 4 4 12 8 48\ndirect\n0.994240 0.248771 0.024075 K\n0.494426 0.498717 0.024215 K\n0.994339 0.749266 0.024148 K\n0.494273 0.999249 0.024027 K\n0.504152 0.084419 0.494840 Mg\n0.004208 0.334232 0.494863 Mg\n0.504010 0.584318 0.494760 Mg\n0.004137 0.834496 0.494776 Mg\n0.003509 0.166235 0.495111 Mg\n0.503612 0.416235 0.495024 Mg\n0.003412 0.666365 0.495099 Mg\n0.503465 0.916386 0.495121 Mg\n0.424689 0.166337 0.233346 Al\n0.924891 0.416253 0.233347 Al\n0.424769 0.666394 0.233378 Al\n0.924722 0.916460 0.233301 Al\n0.995432 0.499113 0.493626 Fe\n0.495441 0.749286 0.493714 Fe\n0.495730 0.249154 0.493721 Fe\n0.995560 0.999262 0.493668 Fe\n0.925872 0.083912 0.229189 Si\n0.426042 0.333787 0.229186 Si\n0.925962 0.583853 0.229279 Si\n0.425909 0.833964 0.229235 Si\n0.076939 0.083212 0.762981 Si\n0.576860 0.333168 0.762923 Si\n0.076807 0.583190 0.762892 Si\n0.577004 0.833253 0.762934 Si\n0.579270 0.165724 0.763012 Si\n0.079207 0.415690 0.762903 Si\n0.579182 0.665751 0.762934 Si\n0.079321 0.915789 0.763014 Si\n0.391880 0.001257 0.310939 H\n0.891854 0.251046 0.310914 H\n0.392240 0.500972 0.310789 H\n0.891908 0.751205 0.310989 H\n0.605579 0.001695 0.692858 H\n0.105579 0.251536 0.692872 H\n0.605462 0.501664 0.692696 H\n0.105867 0.751791 0.692735 H\n0.874527 0.250062 0.402464 O\n0.374624 0.500044 0.402339 O\n0.874406 0.750255 0.402529 O\n0.374416 0.000244 0.402489 O\n0.617279 0.001487 0.601656 O\n0.117309 0.251319 0.601666 O\n0.617174 0.501376 0.601512 O\n0.117242 0.751522 0.601564 O\n0.365084 0.164649 0.400306 O\n0.865408 0.414531 0.400336 O\n0.365114 0.664685 0.400380 O\n0.865001 0.914751 0.400284 O\n0.868270 0.086435 0.386988 O\n0.368387 0.336292 0.386991 O\n0.868416 0.586405 0.387140 O\n0.368370 0.836550 0.387064 O\n0.126927 0.084545 0.609920 O\n0.626926 0.334459 0.609873 O\n0.126752 0.584519 0.609826 O\n0.626970 0.834656 0.609873 O\n0.637136 0.163154 0.610313 O\n0.137076 0.413082 0.610213 O\n0.637038 0.663196 0.610230 O\n0.137145 0.913275 0.610310 O\n0.019207 0.003296 0.177426 O\n0.519302 0.253139 0.177425 O\n0.018904 0.503164 0.177648 O\n0.518843 0.753301 0.177617 O\n0.553288 0.249682 0.819238 O\n0.053282 0.499679 0.819106 O\n0.553326 0.749741 0.819159 O\n0.053320 0.999739 0.819320 O\n0.149023 0.141545 0.173664 O\n0.649273 0.391380 0.173703 O\n0.149166 0.641455 0.173745 O\n0.649107 0.891581 0.173626 O\n0.668725 0.104781 0.173530 O\n0.168999 0.354713 0.173494 O\n0.668841 0.604796 0.173692 O\n0.168806 0.854893 0.173600 O\n0.309598 0.123899 0.821018 O\n0.809469 0.373896 0.820927 O\n0.309433 0.623931 0.820904 O\n0.809682 0.873927 0.821014 O\n0.808962 0.125644 0.823648 O\n0.308846 0.375593 0.823561 O\n0.808818 0.625629 0.823588 O\n0.309020 0.875692 0.823644 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"K",
"Mg",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-K-Mg-O-Si",
"density": 2.8241075505026427,
"density_atomic": 0.08336849260558984,
"volume": 1055.554649600317,
"volume_molar": 7.223521227006348,
"formula_full": "K4 Mg8 Al4 Fe4 Si12 H8 O48",
"formula_reduced": "KMg2AlFeSi3(HO6)2",
"formula_anonymous": "ABCD2E2F3G12",
"energy": -643.29871887,
"energy_per_atom": -7.3102127144318185,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -601.29871887,
"band_gap": 3.0954,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.579000Z",
"spacegroup": 1
},
{
"id": "mp-1182270",
"created_at": "2022-09-04T14:46:52.337708Z",
"structure_string": "Cs4 Hg2 C4 S2 I8 O2\n1.0\n8.162979 -0.029728 2.301201\n2.777586 11.489430 2.112289\n-0.325713 -0.023374 9.988115\nCs Hg C S I O\n4 2 4 2 8 2\ndirect\n0.173781 0.920104 0.697086 Cs\n0.826205 0.079901 0.302916 Cs\n0.706977 0.618234 0.260213 Cs\n0.292996 0.381768 0.739804 Cs\n0.627051 0.769013 0.821080 Hg\n0.372949 0.230990 0.178919 Hg\n0.709744 0.236668 0.918726 C\n0.290281 0.763321 0.081262 C\n0.572456 0.239541 0.998718 C\n0.427547 0.760459 0.001297 C\n0.913296 0.233590 0.856946 S\n0.086708 0.766407 0.143050 S\n0.961952 0.665197 0.851254 I\n0.038050 0.334810 0.148742 I\n0.071581 0.726165 0.413046 I\n0.928417 0.273832 0.586954 I\n0.618212 0.997539 0.688051 I\n0.381782 0.002466 0.311940 I\n0.542386 0.628583 0.646609 I\n0.457616 0.371413 0.353398 I\n0.012806 0.112829 0.884091 O\n0.987207 0.887171 0.115897 O\n",
"nsites": 22,
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"elements": [
"Cs",
"Hg",
"C",
"S",
"I",
"O"
],
"chemical_system": "C-Cs-Hg-I-O-S",
"density": 3.6706652443933416,
"density_atomic": 0.023244128214322018,
"volume": 946.4755914762404,
"volume_molar": 25.908223808064434,
"formula_full": "Cs4 Hg2 C4 S2 I8 O2",
"formula_reduced": "Cs2HgC2SI4O",
"formula_anonymous": "ABCD2E2F4",
"energy": -84.20952813000001,
"energy_per_atom": -3.8277058240909096,
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"updated_at": "2021-11-28T01:37:40.920000Z",
"spacegroup": 2
},
{
"id": "mp-555146",
"created_at": "2022-09-04T14:46:58.953749Z",
"structure_string": "K8 C8 S16 N8 O32 F16\n1.0\n10.768501 0.000000 0.000000\n0.000000 11.142450 0.000000\n0.000000 0.000000 11.529567\nK C S N O F\n8 8 16 8 32 16\ndirect\n0.762945 0.957379 0.284789 K\n0.262945 0.042621 0.715211 K\n0.263760 0.013345 0.287326 K\n0.262945 0.457379 0.215211 K\n0.263760 0.486655 0.787326 K\n0.763760 0.513345 0.212674 K\n0.763760 0.986655 0.712674 K\n0.762945 0.542621 0.784789 K\n0.537746 0.286766 0.486847 C\n0.948500 0.198406 0.005996 C\n0.448500 0.801594 0.994004 C\n0.037746 0.713234 0.513153 C\n0.948500 0.301594 0.505996 C\n0.037746 0.786766 0.013153 C\n0.537746 0.213234 0.986847 C\n0.448500 0.698406 0.494004 C\n0.500143 0.711641 0.338055 S\n0.566925 0.292222 0.648914 S\n0.000143 0.288359 0.661945 S\n0.066925 0.707778 0.351086 S\n0.121077 0.189777 0.977293 S\n0.521973 0.119975 0.514990 S\n0.066925 0.792222 0.851086 S\n0.021973 0.880025 0.485010 S\n0.621077 0.689777 0.522707 S\n0.000143 0.211641 0.161945 S\n0.121077 0.310223 0.477293 S\n0.621077 0.810223 0.022707 S\n0.521973 0.380025 0.014990 S\n0.021973 0.619975 0.985010 S\n0.566925 0.207778 0.148914 S\n0.500143 0.788359 0.838055 S\n0.141881 0.221179 0.113475 N\n0.641881 0.778821 0.886525 N\n0.141881 0.278821 0.613475 N\n0.641881 0.721179 0.386525 N\n0.036102 0.649733 0.848288 N\n0.536102 0.149733 0.651712 N\n0.036102 0.850267 0.348288 N\n0.536102 0.350267 0.151712 N\n0.459829 0.822528 0.283319 O\n0.399324 0.073569 0.487761 O\n0.627693 0.055606 0.467473 O\n0.154597 0.067430 0.945842 O\n0.696037 0.318783 0.674647 O\n0.654597 0.567430 0.554158 O\n0.475392 0.899915 0.776810 O\n0.975392 0.399915 0.723190 O\n0.667008 0.782757 0.599655 O\n0.399324 0.426431 0.987761 O\n0.959829 0.177472 0.716681 O\n0.899324 0.926431 0.512239 O\n0.167008 0.217243 0.400345 O\n0.167008 0.282757 0.900345 O\n0.196037 0.681217 0.325353 O\n0.899324 0.573569 0.012239 O\n0.654597 0.932570 0.054158 O\n0.974534 0.862809 0.789773 O\n0.959829 0.322528 0.216681 O\n0.127693 0.944394 0.532527 O\n0.127693 0.555606 0.032527 O\n0.974534 0.637191 0.289773 O\n0.459829 0.677472 0.783319 O\n0.696037 0.181217 0.174647 O\n0.475392 0.600085 0.276810 O\n0.667008 0.717243 0.099655 O\n0.975392 0.100085 0.223190 O\n0.196037 0.818783 0.825353 O\n0.627693 0.444394 0.967473 O\n0.474534 0.362809 0.710227 O\n0.154597 0.432570 0.445842 O\n0.474534 0.137191 0.210227 O\n0.433031 0.342143 0.452043 F\n0.933031 0.657857 0.547957 F\n0.933031 0.842143 0.047957 F\n0.132456 0.680926 0.582421 F\n0.391187 0.796839 0.535141 F\n0.882860 0.099791 0.978069 F\n0.632456 0.319074 0.417579 F\n0.391187 0.703161 0.035141 F\n0.882860 0.400209 0.478069 F\n0.382860 0.900209 0.021931 F\n0.891187 0.296839 0.964859 F\n0.632456 0.180926 0.917579 F\n0.433031 0.157857 0.952043 F\n0.891187 0.203161 0.464859 F\n0.382860 0.599791 0.521931 F\n0.132456 0.819074 0.082421 F\n",
"nsites": 88,
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"elements": [
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"S",
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"O",
"F"
],
"chemical_system": "C-F-K-N-O-S",
"density": 2.2205129020291707,
"density_atomic": 0.06361122045410289,
"volume": 1383.4037355641406,
"volume_molar": 9.467104572133037,
"formula_full": "K8 C8 S16 N8 O32 F16",
"formula_reduced": "KCS2N(O2F)2",
"formula_anonymous": "ABCD2E2F4",
"energy": -528.86268796,
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"spacegroup": 33
},
{
"id": "mp-730258",
"created_at": "2022-09-04T14:39:12.461859Z",
"structure_string": "Cs4 Hg2 C4 S2 I8 O2\n1.0\n8.597052 0.000000 0.000000\n2.355096 9.707393 0.000000\n3.334720 0.880604 11.214884\nCs Hg C S I O\n4 2 4 2 8 2\ndirect\n0.830186 0.325468 0.083947 Cs\n0.169814 0.674532 0.916053 Cs\n0.263721 0.716925 0.389170 Cs\n0.736279 0.283075 0.610830 Cs\n0.280374 0.285104 0.232930 Hg\n0.719626 0.714896 0.767070 Hg\n0.292594 0.035132 0.772064 C\n0.707406 0.964868 0.227936 C\n0.450088 0.992609 0.742424 C\n0.549912 0.007391 0.257576 C\n0.101522 0.113267 0.778323 S\n0.898478 0.886733 0.221677 S\n0.053490 0.107693 0.333403 I\n0.946510 0.892307 0.666597 I\n0.982154 0.542756 0.273884 I\n0.017846 0.457244 0.726116 I\n0.414567 0.305250 0.986353 I\n0.585433 0.694750 0.013647 I\n0.472158 0.330467 0.377622 I\n0.527842 0.669533 0.622378 I\n0.995246 0.117956 0.902397 O\n0.004754 0.882044 0.097603 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-Cs-Hg-I-O-S",
"density": 3.7119938371992975,
"density_atomic": 0.023505837481209393,
"volume": 935.9377226013256,
"volume_molar": 25.619766854995525,
"formula_full": "Cs4 Hg2 C4 S2 I8 O2",
"formula_reduced": "Cs2HgC2SI4O",
"formula_anonymous": "ABCD2E2F4",
"energy": -82.30671199000001,
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},
{
"id": "mp-766026",
"created_at": "2022-09-04T14:42:04.091214Z",
"structure_string": "Rb4 Cu4 Sb8 H8 Se16 O4\n1.0\n4.117042 0.000000 0.000000\n0.000000 11.366358 0.000000\n0.000000 0.000000 21.421831\nRb Cu Sb H Se O\n4 4 8 8 16 4\ndirect\n0.750000 0.153445 0.580807 Rb\n0.250000 0.346555 0.080807 Rb\n0.750000 0.653445 0.919193 Rb\n0.250000 0.846555 0.419193 Rb\n0.750000 0.093735 0.774200 Cu\n0.250000 0.406265 0.274200 Cu\n0.750000 0.593735 0.725800 Cu\n0.250000 0.906265 0.225800 Cu\n0.250000 0.034206 0.918380 Sb\n0.750000 0.137684 0.262099 Sb\n0.250000 0.362316 0.762099 Sb\n0.750000 0.465794 0.418380 Sb\n0.250000 0.534206 0.581620 Sb\n0.750000 0.637684 0.237901 Sb\n0.250000 0.862316 0.737901 Sb\n0.750000 0.965794 0.081620 Sb\n0.566592 0.096179 0.428160 H\n0.933408 0.096179 0.428160 H\n0.066592 0.403821 0.928160 H\n0.433408 0.403821 0.928160 H\n0.566592 0.596179 0.071840 H\n0.933408 0.596179 0.071840 H\n0.066592 0.903821 0.571840 H\n0.433408 0.903821 0.571840 H\n0.250000 0.086010 0.709238 Se\n0.250000 0.074961 0.152087 Se\n0.750000 0.139974 0.000899 Se\n0.250000 0.213939 0.338172 Se\n0.750000 0.286061 0.838172 Se\n0.250000 0.360026 0.500899 Se\n0.750000 0.425039 0.652087 Se\n0.750000 0.413990 0.209238 Se\n0.250000 0.586010 0.790762 Se\n0.250000 0.574961 0.347913 Se\n0.750000 0.639974 0.499101 Se\n0.250000 0.713939 0.161828 Se\n0.750000 0.786061 0.661828 Se\n0.250000 0.860026 0.999101 Se\n0.750000 0.925039 0.847913 Se\n0.750000 0.913990 0.290762 Se\n0.750000 0.059190 0.450107 O\n0.250000 0.440810 0.950107 O\n0.750000 0.559190 0.049893 O\n0.250000 0.940810 0.549893 O\n",
"nsites": 44,
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"H",
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"O"
],
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"density": 4.8129924296844715,
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"volume_molar": 13.720231612872,
"formula_full": "Rb4 Cu4 Sb8 H8 Se16 O4",
"formula_reduced": "RbCuSb2H2Se4O",
"formula_anonymous": "ABCD2E2F4",
"energy": -192.72232046,
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},
{
"id": "mp-697033",
"created_at": "2022-09-04T14:44:52.086074Z",
"structure_string": "Cd2 H8 C2 N4 Cl4 O2\n1.0\n3.821389 0.000000 0.000000\n1.156674 8.214166 0.000000\n1.311388 2.456609 9.876089\nCd H C N Cl O\n2 8 2 4 4 2\ndirect\n0.268406 0.619430 0.821955 Cd\n0.731594 0.380570 0.178045 Cd\n0.901027 0.968273 0.876287 H\n0.098973 0.031727 0.123713 H\n0.889491 0.182876 0.801298 H\n0.110509 0.817124 0.198702 H\n0.169692 0.278097 0.591323 H\n0.830308 0.721903 0.408677 H\n0.402846 0.139158 0.500480 H\n0.597154 0.860842 0.499520 H\n0.189369 0.029060 0.691114 C\n0.810631 0.970940 0.308886 C\n0.998793 0.063074 0.803427 N\n0.001207 0.936926 0.196573 N\n0.281412 0.159551 0.590239 N\n0.718588 0.840449 0.409761 N\n0.686181 0.693292 0.987356 Cl\n0.313819 0.306708 0.012644 Cl\n0.852566 0.512344 0.690071 Cl\n0.147434 0.487656 0.309929 Cl\n0.292637 0.879383 0.679957 O\n0.707363 0.120617 0.320043 O\n",
"nsites": 22,
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"elements": [
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"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cd-Cl-H-N-O",
"density": 2.607236628444482,
"density_atomic": 0.07096643049705467,
"volume": 310.00572870736494,
"volume_molar": 8.485900612191475,
"formula_full": "Cd2 H8 C2 N4 Cl4 O2",
"formula_reduced": "CdH4CN2Cl2O",
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"energy": -118.62390052,
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"updated_at": "2021-11-28T01:36:44.807000Z",
"spacegroup": 2
},
{
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