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{
"id": "jvasp-56689",
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"structure_string": "K2 Mo2 P2 Cl2 O10\n1.0\n6.486858 0.000000 0.000000\n0.000000 6.486858 -0.000000\n0.000000 0.000000 7.269173\nK Mo P Cl O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.098244 Mo\n0.500000 0.000000 0.901755 Mo\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.500000 0.000000 0.545870 Cl\n0.000000 0.500000 0.454129 Cl\n0.812294 0.000000 0.869159 O\n0.500000 0.687706 0.869159 O\n0.687706 0.500000 0.130841 O\n0.312294 0.500000 0.130841 O\n0.000000 0.812294 0.130841 O\n0.187706 0.000000 0.869159 O\n0.500000 0.312294 0.869159 O\n0.000000 0.500000 0.868522 O\n0.500000 0.000000 0.131478 O\n0.000000 0.187706 0.130841 O\n",
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{
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"structure_string": "K8 Mn4 S4 O16 F12\n1.0\n7.208225 -0.177898 0.000000\n-0.203029 8.448589 0.000000\n0.000000 0.000000 10.762301\nK Mn S O F\n8 4 4 16 12\ndirect\n0.810539 0.172690 0.691444 K\n0.302041 0.822996 0.691640 K\n0.697958 0.177004 0.308360 K\n0.697958 0.677004 0.191640 K\n0.189460 0.327310 0.191444 K\n0.189460 0.827310 0.308555 K\n0.302041 0.322996 0.808360 K\n0.810539 0.672690 0.808555 K\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250366 0.683404 0.001522 S\n0.749633 0.816596 0.501522 S\n0.749633 0.316596 0.998478 S\n0.250366 0.183404 0.498478 S\n0.167100 0.089908 0.600226 O\n0.891610 0.221357 0.935718 O\n0.832899 0.410091 0.100226 O\n0.832899 0.910092 0.399774 O\n0.167100 0.589908 0.899774 O\n0.108390 0.778643 0.064282 O\n0.346001 0.090100 0.406280 O\n0.653998 0.409900 0.906280 O\n0.653998 0.909900 0.593720 O\n0.346001 0.590100 0.093720 O\n0.392462 0.300390 0.560552 O\n0.607537 0.199610 0.060552 O\n0.108390 0.278643 0.435718 O\n0.891610 0.721357 0.564282 O\n0.607537 0.699610 0.439448 O\n0.392462 0.800390 0.939448 O\n0.971707 0.553074 0.334764 F\n0.523228 0.562901 0.664427 F\n0.476771 0.437099 0.335573 F\n0.523228 0.062901 0.835573 F\n0.476771 0.937099 0.164427 F\n0.762066 0.387579 0.502237 F\n0.237933 0.112421 0.002237 F\n0.762066 0.887579 -0.002237 F\n0.028292 0.446925 0.665236 F\n0.971707 0.053074 0.165236 F\n0.028292 0.946926 0.834764 F\n0.237933 0.612421 0.497763 F\n",
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"formula_full": "K8 Mn4 S4 O16 F12",
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{
"id": "jvasp-55806",
"created_at": "2022-09-04T14:38:33.979343Z",
"updated_at": "2022-09-04T14:38:33.979366Z",
"structure_string": "K2 Mn2 P2 H4 O10\n1.0\n4.861874 0.000000 0.000000\n0.000000 5.703418 0.000000\n0.000000 0.000000 8.317321\nK Mn P H O\n2 2 2 4 10\ndirect\n0.628104 0.500000 0.458423 K\n0.128105 0.000000 0.541577 K\n0.522970 0.500000 0.019992 Mn\n0.022970 0.000000 0.980008 Mn\n0.083397 0.500000 0.778574 P\n0.583397 0.000000 0.221426 P\n0.073178 0.361382 0.202152 H\n0.573177 0.138618 0.797848 H\n0.073178 0.638618 0.202152 H\n0.573177 0.861382 0.797848 H\n0.725027 0.781519 0.138394 O\n0.194448 0.500000 0.214205 O\n0.694448 0.000000 0.785795 O\n0.272435 0.000000 0.184868 O\n0.772435 0.500000 0.815132 O\n0.635233 0.000000 0.402433 O\n0.135233 0.500000 0.597567 O\n0.725027 0.218482 0.138394 O\n0.225027 0.281519 0.861606 O\n0.225027 0.718482 0.861606 O\n",
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"formula_full": "K2 Mn2 P2 H4 O10",
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{
"id": "jvasp-52432",
"created_at": "2022-09-04T14:38:15.932884Z",
"updated_at": "2022-09-04T14:38:15.932911Z",
"structure_string": "K4 Mn2 H4 O2 F10\n1.0\n0.000000 5.889194 -0.038581\n8.223370 0.000000 0.000000\n0.000000 -0.692762 -6.043723\nK Mn H O F\n4 2 4 2 10\ndirect\n0.079505 0.750000 0.518370 K\n0.920494 0.250000 0.481630 K\n0.498558 0.750000 0.093650 K\n0.501441 0.250000 0.906350 K\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.624609 0.652861 0.619351 H\n0.375390 0.152860 0.380648 H\n0.375390 0.347140 0.380648 H\n0.624609 0.847140 0.619351 H\n0.443426 0.250000 0.457760 O\n0.556573 0.750000 0.542240 O\n0.207643 0.504185 0.264060 F\n0.792357 0.004185 0.735940 F\n0.792357 0.495815 0.735940 F\n0.207643 0.995815 0.264060 F\n0.243208 0.530876 0.831116 F\n0.756792 0.030876 0.168883 F\n0.756792 0.469124 0.168883 F\n0.243208 0.969124 0.831116 F\n0.958630 0.750000 0.028720 F\n0.041370 0.250000 0.971279 F\n",
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"formula_full": "K4 Mn2 H4 O2 F10",
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{
"id": "jvasp-97934",
"created_at": "2022-09-04T14:36:08.316608Z",
"updated_at": "2022-09-04T14:36:08.316622Z",
"structure_string": "K1 Mn1 H24 C14 N8\n1.0\n-4.327790 4.327790 6.055276\n4.327790 -4.327790 6.055276\n4.327790 4.327790 -6.055276\nK Mn H C N\n1 1 24 14 8\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Mn\n0.461635 0.184195 0.385878 H\n0.798317 0.075757 0.614122 H\n0.075757 0.461635 0.277440 H\n0.538365 0.815805 0.614122 H\n0.201683 0.924244 0.385878 H\n0.815805 0.201683 0.277440 H\n0.924244 0.538365 0.722560 H\n0.627654 0.293173 0.673194 H\n0.619979 -0.045540 0.326806 H\n0.293173 0.619979 0.665519 H\n-0.045540 0.627654 0.334481 H\n0.184195 0.798317 0.722560 H\n0.380021 0.045540 0.673194 H\n0.706827 0.380021 0.334481 H\n0.045540 0.372346 0.665519 H\n0.596351 0.433777 0.567341 H\n0.866436 0.029009 0.432659 H\n0.433777 0.866436 0.837427 H\n0.029009 0.596351 0.162573 H\n0.403650 0.566223 0.432659 H\n0.133564 -0.029009 0.567341 H\n0.372347 0.706827 0.326806 H\n0.566223 0.133564 0.162573 H\n-0.029009 0.403649 0.837427 H\n0.403310 0.706269 0.465979 C\n0.062669 0.596690 0.302959 C\n0.596690 0.293731 0.534021 C\n0.759710 0.062669 0.465979 C\n0.240290 0.937331 0.534021 C\n0.293731 0.759710 0.697041 C\n0.706269 0.240290 0.302959 C\n0.134579 0.185033 0.319612 C\n0.865422 0.814967 0.680388 C\n0.814967 0.134579 0.949546 C\n0.185033 0.865422 0.050454 C\n0.163788 0.163788 -0.000000 C\n0.836213 0.836213 -0.000000 C\n0.937331 0.403310 0.697041 C\n0.750000 0.250000 0.500000 N\n0.739270 0.739270 -0.000000 N\n0.260730 0.260730 0.000000 N\n0.292013 0.781802 0.073814 N\n0.707988 0.218198 0.926186 N\n0.218198 0.292012 0.510210 N\n0.781802 0.707988 0.489790 N\n0.250000 0.750000 0.500000 N\n",
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{
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"created_at": "2022-09-04T14:36:50.442701Z",
"updated_at": "2022-09-04T14:36:50.442723Z",
"structure_string": "K1 Mn1 Ag3 C6 N6\n1.0\n3.355144 -5.811279 0.000000\n3.355144 5.811279 -0.000000\n-0.000000 0.000000 7.656023\nK Mn Ag C N\n1 1 3 6 6\ndirect\n0.666666 0.333332 0.000000 K\n0.000000 0.000000 0.000000 Mn\n0.011761 0.505881 0.500000 Ag\n0.494117 0.988238 0.500000 Ag\n0.494118 0.505881 0.500000 Ag\n0.659423 0.990663 0.724153 C\n0.331240 0.340575 0.724153 C\n0.009336 0.340576 0.275846 C\n0.659423 0.668759 0.275846 C\n0.009336 0.668759 0.724153 C\n0.331240 0.990663 0.275846 C\n0.225141 0.995416 0.155904 N\n0.004583 0.229724 0.155904 N\n0.770274 0.995415 0.844095 N\n0.004583 0.774857 0.844095 N\n0.770274 0.774857 0.155904 N\n0.225142 0.229724 0.844095 N\n",
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{
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"created_at": "2022-09-04T14:35:49.000096Z",
"updated_at": "2022-09-04T14:35:49.000123Z",
"structure_string": "K2 Mg1 Mo2 H4 O10\n1.0\n4.959122 -0.636696 -1.747931\n-2.079829 7.314735 -0.143363\n-1.671764 1.759039 6.807201\nK Mg Mo H O\n2 1 2 4 10\ndirect\n0.540793 0.749055 0.437851 K\n0.459206 0.250944 0.562149 K\n0.000000 0.000000 0.000000 Mg\n0.354945 0.704043 0.887016 Mo\n0.645055 0.295956 0.112984 Mo\n0.168828 0.379839 0.080216 H\n0.831172 0.620160 0.919785 H\n0.888308 0.678169 0.272831 H\n0.111692 0.321830 0.727169 H\n0.829956 0.192238 0.040666 O\n0.170044 0.807760 0.959334 O\n0.184480 0.210503 0.825030 O\n0.815520 0.789495 0.174970 O\n0.530155 0.893736 0.746546 O\n0.616675 0.533354 0.872224 O\n0.469845 0.106263 0.253454 O\n0.020859 0.566204 0.677300 O\n0.383325 0.466644 0.127777 O\n-0.020858 0.433795 0.322700 O\n",
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{
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"structure_string": "K2 Mg1 Mo2 H4 O10\n1.0\n5.849353 -0.016197 -0.676875\n-2.407680 5.567999 -2.294757\n0.008976 0.022888 7.683891\nK Mg Mo H O\n2 1 2 4 10\ndirect\n0.341472 0.711609 0.239495 K\n0.658528 0.288391 0.760506 K\n0.000000 0.000000 0.000000 Mg\n0.325141 0.661574 0.759155 Mo\n0.674859 0.338426 0.240845 Mo\n0.926090 0.863693 0.297022 H\n0.073910 0.136307 0.702978 H\n0.127378 0.131503 0.390950 H\n0.872622 0.868497 0.609050 H\n0.903958 0.298680 0.111869 O\n0.096042 0.701320 0.888131 O\n0.380844 0.230450 0.071552 O\n0.619156 0.769550 0.928448 O\n0.350963 0.812167 0.608902 O\n0.237979 0.347506 0.622232 O\n0.649037 0.187833 0.391098 O\n0.052477 0.983731 0.267314 O\n0.762021 0.652494 0.377768 O\n0.947523 0.016269 0.732686 O\n",
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{
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"structure_string": "K2 La2 Si2 C8 N16\n1.0\n6.869264 0.000000 0.000000\n0.000000 7.447070 0.000000\n0.000000 0.000000 9.658755\nK La Si C N\n2 2 2 8 16\ndirect\n0.922390 0.000000 0.000000 K\n0.077609 0.500000 0.500000 K\n0.259364 0.000000 0.500000 La\n0.740635 0.500000 0.000000 La\n0.752573 0.000000 0.500000 Si\n0.247426 0.500000 0.000000 Si\n0.631973 0.170268 0.730313 C\n0.631973 0.829732 0.269687 C\n0.876933 0.216653 0.299761 C\n0.123067 0.283347 0.799761 C\n0.368027 0.329732 0.230313 C\n0.368027 0.670268 0.769687 C\n0.876933 0.783347 0.700239 C\n0.123067 0.716654 0.200239 C\n0.593310 0.102512 0.612756 N\n0.593310 0.897488 0.387243 N\n0.406690 0.397488 0.112757 N\n0.086560 0.359216 0.914574 N\n0.850252 0.709458 0.808103 N\n0.850252 0.290542 0.191897 N\n0.149747 0.209458 0.691896 N\n0.913439 0.140784 0.414574 N\n0.334745 0.732880 0.658349 N\n0.334745 0.267120 0.341651 N\n0.149747 0.790542 0.308103 N\n0.665254 0.767120 0.158349 N\n0.665254 0.232880 0.841651 N\n0.406690 0.602512 0.887243 N\n0.086560 0.640784 0.085426 N\n0.913439 0.859216 0.585425 N\n",
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{
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"created_at": "2022-09-04T14:35:56.848785Z",
"updated_at": "2022-09-04T14:35:56.848811Z",
"structure_string": "K4 Hg4 S2 Cl8 O6\n1.0\n5.990227 0.000000 0.000000\n0.000000 8.973552 -3.349114\n0.000000 0.005078 10.212641\nK Hg S Cl O\n4 4 2 8 6\ndirect\n0.750000 0.603594 0.179949 K\n0.750000 0.129371 0.948901 K\n0.250000 0.396406 0.820051 K\n0.250000 0.870629 0.051100 K\n0.250000 0.417385 0.370728 Hg\n0.750000 0.114139 0.471220 Hg\n0.250000 0.885861 0.528780 Hg\n0.750000 0.582616 0.629272 Hg\n0.750000 0.688374 0.881989 S\n0.250000 0.311627 0.118011 S\n0.750000 0.276002 0.712568 Cl\n0.250000 0.723998 0.287432 Cl\n0.250000 0.588673 0.616892 Cl\n0.750000 0.980009 0.226265 Cl\n0.750000 0.833866 0.529117 Cl\n0.250000 0.019991 0.773735 Cl\n0.750000 0.411327 0.383109 Cl\n0.250000 0.166134 0.470884 Cl\n0.953890 0.636700 0.933819 O\n0.250000 0.149193 0.083412 O\n0.453890 0.363300 0.066181 O\n0.750000 0.850808 0.916588 O\n0.546111 0.636700 0.933819 O\n0.046110 0.363300 0.066181 O\n",
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{
"id": "jvasp-57529",
"created_at": "2022-09-04T14:38:32.398998Z",
"updated_at": "2022-09-04T14:38:32.399024Z",
"structure_string": "K2 Hg4 S2 Cl6 O6\n1.0\n5.753933 0.000000 -1.569377\n0.000000 6.836977 0.000000\n-0.032470 0.000000 11.213694\nK Hg S Cl O\n2 4 2 6 6\ndirect\n0.263670 0.703701 0.527340 K\n0.736329 0.203701 0.472659 K\n0.900366 0.836938 0.800733 Hg\n0.559539 0.732560 0.119078 Hg\n0.099633 0.336938 0.199267 Hg\n0.440461 0.232560 0.880922 Hg\n0.669030 0.654639 0.338061 S\n0.330970 0.154639 0.661939 S\n0.446766 0.751528 0.893531 Cl\n0.962671 0.119319 0.925342 Cl\n0.037328 0.619319 0.074657 Cl\n0.553234 0.251528 0.106468 Cl\n0.844079 0.546177 0.688159 Cl\n0.155921 0.046177 0.311840 Cl\n0.705788 0.833846 0.411575 O\n0.116365 0.035797 0.641871 O\n0.294212 0.333845 0.588425 O\n0.883634 0.535797 0.358129 O\n0.474494 0.535797 0.358129 O\n0.525505 0.035797 0.641870 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"Hg",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-K-O-S",
"density": 4.721767935361401,
"density_atomic": 0.04537279155294676,
"volume": 440.7928036929676,
"volume_molar": 13.272581549170495,
"formula_full": "K2 Hg4 S2 Cl6 O6",
"formula_reduced": "KHg2S(ClO)3",
"formula_anonymous": "ABC2D3E3",
"energy_above_hull": 0.5080019902500001,
"spacegroup": 36
},
{
"id": "jvasp-86732",
"created_at": "2022-09-04T14:37:40.615739Z",
"updated_at": "2022-09-04T14:37:40.615760Z",
"structure_string": "K2 Hg2 C4 I2 N4\n1.0\n4.376854 -0.000000 -0.000000\n-2.188426 8.052063 0.000000\n-0.000000 0.000000 9.705000\nK Hg C I N\n2 2 4 2 4\ndirect\n0.764227 0.528457 0.750000 K\n0.235771 0.471543 0.250000 K\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.877191 0.754386 0.057055 C\n0.122807 0.245614 0.942945 C\n0.122807 0.245614 0.557055 C\n0.877191 0.754386 0.442945 C\n0.553768 0.107538 0.250000 I\n0.446230 0.892462 0.750000 I\n0.807133 0.614270 0.087485 N\n0.192865 0.385730 0.587485 N\n0.807133 0.614270 0.412514 N\n0.192865 0.385730 0.912514 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"K",
"Hg",
"C",
"I",
"N"
],
"chemical_system": "C-Hg-I-K-N",
"density": 4.064827836205717,
"density_atomic": 0.0409320288730136,
"volume": 342.03044377382844,
"volume_molar": 14.712539118651861,
"formula_full": "K2 Hg2 C4 I2 N4",
"formula_reduced": "KHgC2IN2",
"formula_anonymous": "ABCD2E2",
"energy_above_hull": 3.160529339285715,
"spacegroup": 63
}
]
}