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{
"id": "mp-561814",
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"structure_string": "Rb8 B40 O64\n1.0\n7.829082 0.000000 0.000000\n0.000000 12.074291 0.000000\n0.000000 0.000000 14.995794\nRb B O\n8 40 64\ndirect\n0.432564 0.708038 0.121117 Rb\n0.067436 0.291962 0.621117 Rb\n0.432564 0.791962 0.621117 Rb\n0.067436 0.208038 0.121117 Rb\n0.932564 0.791962 0.878883 Rb\n0.567436 0.208038 0.378883 Rb\n0.932564 0.708038 0.378883 Rb\n0.567436 0.291962 0.878883 Rb\n0.692940 0.427027 0.545115 B\n0.014949 0.971344 0.656506 B\n0.514949 0.528656 0.343494 B\n0.807060 0.572973 0.045115 B\n0.014949 0.528656 0.156506 B\n0.902222 0.403698 0.419668 B\n0.452132 0.727422 0.373941 B\n0.985051 0.471344 0.843494 B\n0.597778 0.903698 0.419668 B\n0.485051 0.471344 0.656506 B\n0.597778 0.596302 0.919668 B\n0.047868 0.227422 0.373941 B\n0.952132 0.727422 0.126059 B\n0.069743 0.098888 0.787046 B\n0.192940 0.072973 0.454885 B\n0.569743 0.098888 0.712954 B\n0.807060 0.927027 0.545115 B\n0.569743 0.401112 0.212954 B\n0.985051 0.028656 0.343494 B\n0.402222 0.403698 0.080332 B\n0.930257 0.901112 0.212954 B\n0.485051 0.028656 0.156506 B\n0.547868 0.227422 0.126059 B\n0.692940 0.072973 0.045115 B\n0.192940 0.427027 0.954885 B\n0.547868 0.272578 0.626059 B\n0.930257 0.598888 0.712954 B\n0.430257 0.598888 0.787046 B\n0.069743 0.401112 0.287046 B\n0.952132 0.772578 0.626059 B\n0.047868 0.272578 0.873941 B\n0.307060 0.572973 0.454885 B\n0.902222 0.096302 0.919668 B\n0.097778 0.596302 0.580332 B\n0.430257 0.901112 0.287046 B\n0.307060 0.927027 0.954885 B\n0.097778 0.903698 0.080332 B\n0.514949 0.971344 0.843494 B\n0.402222 0.096302 0.580332 B\n0.452132 0.772578 0.873941 B\n0.680047 0.318000 0.566058 O\n0.319953 0.682000 0.433942 O\n0.022813 0.962688 0.150234 O\n0.903048 0.944918 0.296377 O\n0.600717 0.507096 0.591571 O\n0.977187 0.462688 0.349766 O\n0.374089 0.796803 0.303991 O\n0.573045 0.793220 0.428978 O\n0.403048 0.944918 0.203623 O\n0.874089 0.703197 0.696009 O\n0.522813 0.962688 0.349766 O\n0.426955 0.293220 0.071022 O\n0.680047 0.182000 0.066058 O\n0.625911 0.203197 0.696009 O\n0.399283 0.007096 0.908429 O\n0.096952 0.055082 0.703623 O\n0.477187 0.037312 0.650234 O\n0.800602 0.035011 0.977674 O\n0.073045 0.706780 0.571022 O\n0.951487 0.363012 0.828627 O\n0.625911 0.296803 0.196009 O\n0.180047 0.318000 0.933942 O\n0.300603 0.035011 0.522326 O\n0.596952 0.055082 0.796377 O\n0.800602 0.464989 0.477674 O\n0.125911 0.203197 0.803991 O\n0.022813 0.537312 0.650234 O\n0.522813 0.537312 0.849766 O\n0.874089 0.796803 0.196009 O\n0.073045 0.793220 0.071022 O\n0.926955 0.293220 0.428978 O\n0.048513 0.863012 0.671373 O\n0.374089 0.703197 0.803991 O\n0.548513 0.863012 0.828627 O\n0.699398 0.964989 0.477674 O\n0.399283 0.492904 0.408429 O\n0.926955 0.206780 0.928978 O\n0.548513 0.636988 0.328627 O\n0.600717 0.992904 0.091571 O\n0.573045 0.706780 0.928978 O\n0.319953 0.818000 0.933942 O\n0.100717 0.992904 0.408429 O\n0.125911 0.296803 0.303991 O\n0.199398 0.964989 0.022326 O\n0.819953 0.818000 0.566058 O\n0.477187 0.462688 0.150234 O\n0.300603 0.464989 0.022326 O\n0.048513 0.636988 0.171373 O\n0.977187 0.037312 0.849766 O\n0.903048 0.555082 0.796377 O\n0.819953 0.682000 0.066058 O\n0.951487 0.136988 0.328627 O\n0.699398 0.535011 0.977674 O\n0.403048 0.555082 0.703623 O\n0.100717 0.507096 0.908429 O\n0.596952 0.444918 0.296377 O\n0.180047 0.182000 0.433942 O\n0.426955 0.206780 0.571022 O\n0.451487 0.136988 0.171373 O\n0.899283 0.492904 0.091571 O\n0.899283 0.007096 0.591571 O\n0.096952 0.444918 0.203623 O\n0.451487 0.363012 0.671373 O\n0.199398 0.535011 0.522326 O\n",
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"elements": [
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"chemical_system": "B-O-Rb",
"density": 2.5069758323151703,
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"volume": 1417.5616191990543,
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"formula_full": "Rb8 B40 O64",
"formula_reduced": "RbB5O8",
"formula_anonymous": "AB5C8",
"energy": -909.22537184,
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"updated_at": "2021-11-28T01:36:43.267000Z",
"spacegroup": 61
},
{
"id": "mp-1019542",
"created_at": "2022-09-04T14:44:41.528013Z",
"structure_string": "Ba8 Ca8 B16 O40\n1.0\n20.831907 0.000000 0.000000\n0.000000 6.655996 0.000000\n0.000000 3.759406 7.390586\nBa Ca B O\n8 8 16 40\ndirect\n0.469067 0.478595 0.761464 Ba\n0.969067 0.521405 0.738536 Ba\n0.530933 0.521405 0.238536 Ba\n0.030933 0.478595 0.261464 Ba\n0.279328 0.007455 0.732870 Ba\n0.779328 0.992545 0.767130 Ba\n0.720672 0.992545 0.267130 Ba\n0.220672 0.007455 0.232870 Ba\n0.414844 0.989676 0.267449 Ca\n0.914844 0.010324 0.232551 Ca\n0.585156 0.010324 0.732551 Ca\n0.085156 0.989676 0.767449 Ca\n0.336073 0.496086 0.251633 Ca\n0.836073 0.503914 0.248367 Ca\n0.663927 0.503914 0.748367 Ca\n0.163927 0.496086 0.751633 Ca\n0.441625 0.864943 0.924953 B\n0.941625 0.135057 0.575047 B\n0.558375 0.135057 0.075047 B\n0.058375 0.864943 0.424953 B\n0.309207 0.652282 0.584607 B\n0.809207 0.347718 0.915393 B\n0.690793 0.347718 0.415393 B\n0.190793 0.652282 0.084607 B\n0.312417 0.370205 0.917485 B\n0.812417 0.629795 0.582515 B\n0.687583 0.629795 0.082515 B\n0.187583 0.370205 0.417485 B\n0.435084 0.145832 0.592330 B\n0.935084 0.854168 0.907670 B\n0.564916 0.854168 0.407670 B\n0.064916 0.145832 0.092330 B\n0.496962 0.781052 0.889291 O\n0.996962 0.218948 0.610709 O\n0.503038 0.218948 0.110709 O\n0.003038 0.781052 0.389291 O\n0.256212 0.281083 0.893813 O\n0.756212 0.718917 0.606187 O\n0.743788 0.718917 0.106187 O\n0.243788 0.281083 0.393813 O\n0.247786 0.726910 0.577615 O\n0.747786 0.273090 0.922385 O\n0.752214 0.273090 0.422385 O\n0.252214 0.726910 0.077615 O\n0.495831 0.228815 0.569584 O\n0.995831 0.771185 0.930416 O\n0.504169 0.771185 0.430416 O\n0.004169 0.228815 0.069584 O\n0.414686 0.782923 0.093377 O\n0.914686 0.217077 0.406623 O\n0.585314 0.217077 0.906623 O\n0.085314 0.782923 0.593377 O\n0.409357 0.046167 0.776793 O\n0.909357 0.953833 0.723207 O\n0.590643 0.953833 0.223207 O\n0.090643 0.046167 0.276793 O\n0.345411 0.292112 0.077055 O\n0.845411 0.707888 0.422945 O\n0.654589 0.707888 0.922945 O\n0.154589 0.292112 0.577055 O\n0.393241 0.164272 0.459973 O\n0.893241 0.835728 0.040027 O\n0.606759 0.835728 0.540027 O\n0.106759 0.164272 0.959973 O\n0.340518 0.554033 0.760869 O\n0.840518 0.445967 0.739131 O\n0.659482 0.445967 0.239131 O\n0.159482 0.554033 0.260869 O\n0.345404 0.680285 0.439191 O\n0.845404 0.319715 0.060809 O\n0.654596 0.319715 0.560809 O\n0.154596 0.680285 0.939191 O\n",
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"volume": 1024.7571456742523,
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"formula_full": "Ba8 Ca8 B16 O40",
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},
{
"id": "mp-1198359",
"created_at": "2022-09-04T14:44:25.616224Z",
"structure_string": "Sn4 H72 W12 C16 N24 O48\n1.0\n0.000000 -10.468620 -0.000000\n9.970025 -5.234310 -6.969731\n9.926376 -5.234310 13.137206\nSn H W C N O\n4 72 12 16 24 48\ndirect\n0.135804 0.182695 0.909734 Sn\n0.228232 0.317305 0.590266 Sn\n0.864196 0.817305 0.090266 Sn\n0.771768 0.682695 0.409734 Sn\n0.822491 0.147013 0.657431 H\n0.626935 0.352987 0.842569 H\n0.177509 0.852987 0.342569 H\n0.373065 0.647013 0.157431 H\n0.008582 0.112928 0.648895 H\n0.770405 0.387072 0.851105 H\n0.991418 0.887072 0.351105 H\n0.229595 0.612928 0.148895 H\n0.704451 0.029545 0.740265 H\n0.474261 0.470455 0.759735 H\n0.295549 0.970455 0.259735 H\n0.525739 0.529545 0.240265 H\n0.800282 0.923762 0.798468 H\n0.522512 0.576238 0.701532 H\n0.199718 0.076238 0.201532 H\n0.477488 0.423762 0.298468 H\n0.130575 0.965314 0.719659 H\n0.815548 0.534686 0.780341 H\n0.869425 0.034686 0.280341 H\n0.184452 0.465314 0.219659 H\n0.048994 0.876798 0.779067 H\n0.704859 0.623202 0.720933 H\n0.951006 0.123202 0.220933 H\n0.295141 0.376798 0.279067 H\n0.290840 0.723060 0.873225 H\n0.887125 0.776940 0.626775 H\n0.709160 0.276940 0.126775 H\n0.112875 0.223060 0.373225 H\n0.340418 0.822476 0.806658 H\n0.969552 0.677524 0.693342 H\n0.659582 0.177524 0.193342 H\n0.030448 0.322476 0.306658 H\n0.424775 0.632180 0.967244 H\n0.024199 0.867820 0.532756 H\n0.575225 0.367820 0.032756 H\n0.975801 0.132180 0.467244 H\n0.577225 0.660286 0.965780 H\n0.203291 0.839714 0.534220 H\n0.422775 0.339714 0.034220 H\n0.796709 0.160286 0.465780 H\n0.634600 0.799509 0.876044 H\n0.310152 0.700491 0.623956 H\n0.365400 0.200491 0.123956 H\n0.689848 0.299509 0.376044 H\n0.531789 0.863762 0.808155 H\n0.203706 0.636238 0.691845 H\n0.468211 0.136238 0.191845 H\n0.796294 0.363762 0.308155 H\n0.901028 0.199659 0.866346 H\n0.967033 0.300341 0.633654 H\n0.098972 0.800341 0.133654 H\n0.032967 0.699659 0.366346 H\n0.963769 0.074425 0.922956 H\n0.961151 0.425575 0.577044 H\n0.036231 0.925575 0.077044 H\n0.038849 0.574425 0.422956 H\n0.856991 0.200880 0.975845 H\n0.033716 0.299120 0.524155 H\n0.143009 0.799120 0.024155 H\n0.966284 0.700880 0.475845 H\n0.330006 0.110111 0.998099 H\n0.438216 0.389889 0.501901 H\n0.669994 0.889889 0.001901 H\n0.561784 0.610111 0.498099 H\n0.267165 0.003620 0.994900 H\n0.265685 0.496380 0.505100 H\n0.732835 0.996380 0.005100 H\n0.734315 0.503620 0.494900 H\n0.394307 0.033075 0.907447 H\n0.334829 0.466925 0.592553 H\n0.605693 0.966925 0.092553 H\n0.665171 0.533075 0.407447 H\n0.868666 0.464063 0.981008 W\n0.313737 0.035937 0.518992 W\n0.131334 0.535937 0.018992 W\n0.686263 0.964063 0.481008 W\n0.958269 0.683893 0.882619 W\n0.524781 0.816107 0.617381 W\n0.041731 0.316107 0.117381 W\n0.475219 0.183893 0.382619 W\n0.132413 0.435402 0.799389 W\n0.367205 0.064598 0.700611 W\n0.867587 0.564598 0.200611 W\n0.632795 0.935402 0.299389 W\n0.916223 0.012725 0.726208 C\n0.655156 0.487275 0.773792 C\n0.083777 0.987275 0.273792 C\n0.344844 0.512725 0.226208 C\n0.459088 0.755677 0.888677 C\n0.103443 0.744323 0.611323 C\n0.540912 0.244323 0.111323 C\n0.896557 0.255677 0.388677 C\n0.937777 0.163384 0.920638 C\n0.021799 0.336616 0.579362 C\n0.062223 0.836616 0.079362 C\n0.978201 0.663384 0.420638 C\n0.302501 0.068297 0.959397 C\n0.330195 0.431703 0.540603 C\n0.697499 0.931703 0.040603 C\n0.669805 0.568297 0.459397 C\n0.914637 0.099510 0.674133 N\n0.688279 0.400490 0.825867 N\n0.085363 0.900490 0.325867 N\n0.311721 0.599510 0.174133 N\n0.796935 0.990545 0.758734 N\n0.546214 0.509455 0.741266 N\n0.203065 0.009455 0.241266 N\n0.453786 0.490545 0.258734 N\n0.038788 0.949622 0.746074 N\n0.734484 0.550378 0.753926 N\n0.961212 0.050378 0.253926 N\n0.265516 0.449622 0.246074 N\n0.348883 0.772859 0.857777 N\n0.979519 0.727141 0.642223 N\n0.651117 0.227141 0.142223 N\n0.020481 0.272859 0.357777 N\n0.481567 0.683374 0.951296 N\n0.116237 0.816626 0.548704 N\n0.518433 0.316626 0.048704 N\n0.883763 0.183374 0.451296 N\n0.542419 0.814801 0.859004 N\n0.216225 0.685199 0.640996 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O\n0.658399 0.811760 0.506686 O\n0.807706 0.805121 0.870206 O\n0.483033 0.694879 0.629794 O\n0.192294 0.194879 0.129794 O\n0.516967 0.305121 0.370206 O\n0.111730 0.398048 0.708077 O\n0.217856 0.101952 0.791923 O\n0.888270 0.601952 0.291923 O\n0.782144 0.898048 0.208077 O\n0.217811 0.295984 0.846819 O\n0.360614 0.204016 0.653181 O\n0.782189 0.704016 0.153181 O\n0.639386 0.795984 0.346819 O\n0.520850 0.258269 0.839775 O\n0.618894 0.241731 0.660225 O\n0.479150 0.741731 0.160225 O\n0.381106 0.758269 0.339775 O\n",
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"elements": [
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"W",
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],
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"formula_full": "Sn4 H72 W12 C16 N24 O48",
"formula_reduced": "SnH18W3C4(NO2)6",
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"energy": -1157.79853316,
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"spacegroup": 15
},
{
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"structure_string": "Ba2 H18 I2 O10\n1.0\n6.372956 0.000000 0.000000\n2.369148 7.821870 0.000000\n0.027448 0.004597 8.173040\nBa H I O\n2 18 2 10\ndirect\n0.672394 0.222828 0.466963 Ba\n0.327606 0.777172 0.533037 Ba\n0.988491 0.911255 0.224452 H\n0.859662 0.816128 0.334899 H\n0.796241 0.822286 0.657003 H\n0.969480 0.332911 0.207658 H\n0.818432 0.559565 0.666382 H\n0.822323 0.550368 0.327977 H\n0.628707 0.958549 0.767215 H\n0.654684 0.682924 0.210254 H\n0.660436 0.483905 0.775029 H\n0.339564 0.516095 0.224971 H\n0.345316 0.317076 0.789746 H\n0.371293 0.041451 0.232785 H\n0.177677 0.449632 0.672023 H\n0.181568 0.440435 0.333618 H\n0.030520 0.667089 0.792342 H\n0.203759 0.177714 0.342997 H\n0.140338 0.183872 0.665101 H\n0.011509 0.088745 0.775548 H\n0.667408 0.214169 0.999345 I\n0.332592 0.785831 0.000655 I\n0.939199 0.905859 0.337986 O\n0.990673 0.353636 0.323873 O\n0.658792 0.923952 0.652430 O\n0.718033 0.671541 0.321447 O\n0.684627 0.512031 0.661080 O\n0.315373 0.487969 0.338920 O\n0.281967 0.328459 0.678553 O\n0.341208 0.076048 0.347570 O\n0.009327 0.646364 0.676127 O\n0.060801 0.094141 0.662014 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"H",
"I",
"O"
],
"chemical_system": "Ba-H-I-O",
"density": 2.8799669664194565,
"density_atomic": 0.07854433013636532,
"volume": 407.41323968824946,
"volume_molar": 7.6671871152820525,
"formula_full": "Ba2 H18 I2 O10",
"formula_reduced": "BaH9IO5",
"formula_anonymous": "ABC5D9",
"energy": -164.92960433000002,
"energy_per_atom": -5.154050135312501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.30160433,
"band_gap": 3.5202,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.155000Z",
"spacegroup": 2
},
{
"id": "mp-1112318",
"created_at": "2022-09-04T14:44:26.856180Z",
"structure_string": "Cs1 K2 In1 Cl6\n1.0\n0.000000 5.766046 5.766046\n5.766046 0.000000 5.766046\n5.766046 5.766046 0.000000\nCs K In Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.779638 0.220362 0.220362 Cl\n0.220362 0.220362 0.779638 Cl\n0.220362 0.779638 0.779638 Cl\n0.220362 0.779638 0.220362 Cl\n0.779638 0.220362 0.779638 Cl\n0.779638 0.779638 0.220362 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"In",
"Cl"
],
"chemical_system": "Cl-Cs-In-K",
"density": 2.3328231922273326,
"density_atomic": 0.02608168804094925,
"volume": 383.4107663698614,
"volume_molar": 23.089536039787795,
"formula_full": "Cs1 K2 In1 Cl6",
"formula_reduced": "CsK2InCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.063327,
"energy_per_atom": -3.6063327000000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.379327,
"band_gap": 3.7817,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.677000Z",
"spacegroup": 225
}
]
}