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{
"id": "mp-710509",
"created_at": "2022-09-04T14:44:44.399697Z",
"structure_string": "V4 H84 C28 N16 Cl28\n1.0\n3.619256 11.833300 0.000000\n-3.619256 11.833300 0.000000\n0.000000 8.908526 19.471786\nV H C N Cl\n4 84 28 16 28\ndirect\n0.802879 0.234679 0.292036 V\n0.765321 0.197121 0.207964 V\n0.197121 0.765321 0.707964 V\n0.234679 0.802879 0.792036 V\n0.886120 0.251380 0.413463 H\n0.748620 0.113880 0.086537 H\n0.113880 0.748620 0.586537 H\n0.251380 0.886120 0.913463 H\n0.029123 0.119234 0.474700 H\n0.880766 0.970877 0.025300 H\n0.970877 0.880766 0.525300 H\n0.119234 0.029123 0.974700 H\n0.728296 0.431141 0.076174 H\n0.568859 0.271704 0.423826 H\n0.271704 0.568859 0.923826 H\n0.431141 0.728296 0.576174 H\n0.843776 0.478806 0.045439 H\n0.521194 0.156224 0.454561 H\n0.156224 0.521194 0.954561 H\n0.478806 0.843776 0.545439 H\n0.584488 0.675704 0.066457 H\n0.324296 0.415512 0.433543 H\n0.415512 0.324296 0.933543 H\n0.675704 0.584488 0.566457 H\n0.753483 0.658935 0.131459 H\n0.341065 0.246517 0.368541 H\n0.246517 0.341065 0.868541 H\n0.658935 0.753483 0.631459 H\n0.925225 0.433592 0.183875 H\n0.566408 0.074775 0.316125 H\n0.074775 0.566408 0.816125 H\n0.433592 0.925225 0.683875 H\n0.679345 0.619094 0.220063 H\n0.380906 0.320655 0.279937 H\n0.320655 0.380906 0.779937 H\n0.619094 0.679345 0.720063 H\n0.424907 0.593434 0.288711 H\n0.406566 0.575093 0.211289 H\n0.575093 0.406566 0.711289 H\n0.593434 0.424907 0.788711 H\n0.216063 0.757845 0.350160 H\n0.242155 0.783937 0.149840 H\n0.783937 0.242155 0.649840 H\n0.757845 0.216063 0.850160 H\n0.310763 0.819452 0.287828 H\n0.180548 0.689237 0.212172 H\n0.689237 0.180548 0.712172 H\n0.819452 0.310763 0.787828 H\n0.343684 0.986340 0.300039 H\n0.013660 0.656316 0.199961 H\n0.656316 0.013660 0.699961 H\n0.986340 0.343684 0.800039 H\n0.533994 0.724193 0.325596 H\n0.275807 0.466006 0.174404 H\n0.466006 0.275807 0.674404 H\n0.724193 0.533994 0.825596 H\n0.129536 0.236163 0.149942 H\n0.763837 0.870464 0.350058 H\n0.870464 0.763837 0.850058 H\n0.236163 0.129536 0.649942 H\n0.111510 0.145098 0.111207 H\n0.854902 0.888490 0.388793 H\n0.888490 0.854902 0.888793 H\n0.145098 0.111510 0.611207 H\n0.717971 0.279195 0.524317 H\n0.720805 0.282029 0.975683 H\n0.282029 0.720805 0.475683 H\n0.279195 0.717971 0.024317 H\n0.606570 0.509267 0.483073 H\n0.490733 0.393430 0.016927 H\n0.393430 0.490733 0.516927 H\n0.509267 0.606570 0.983073 H\n0.760387 0.363915 0.548652 H\n0.636085 0.239613 0.951348 H\n0.239613 0.636085 0.451348 H\n0.363915 0.760387 0.048652 H\n0.075859 0.273421 0.384629 H\n0.726579 0.924141 0.115371 H\n0.924141 0.726579 0.615371 H\n0.273421 0.075859 0.884629 H\n0.964383 0.373300 0.463946 H\n0.626700 0.035617 0.036054 H\n0.035617 0.626700 0.536054 H\n0.373300 0.964383 0.963946 H\n0.818742 0.506326 0.397657 H\n0.493674 0.181258 0.102343 H\n0.181258 0.493674 0.602343 H\n0.506326 0.818742 0.897657 H\n0.722616 0.520708 0.080724 C\n0.479292 0.277384 0.419276 C\n0.277384 0.479292 0.919276 C\n0.520708 0.722616 0.580724 C\n0.776350 0.554387 0.172293 C\n0.445613 0.223650 0.327707 C\n0.223650 0.445613 0.827707 C\n0.554387 0.776350 0.672293 C\n0.288434 0.744506 0.297286 C\n0.255494 0.711566 0.202714 C\n0.711566 0.255494 0.702714 C\n0.744506 0.288434 0.797286 C\n0.479495 0.854161 0.322986 C\n0.145839 0.520505 0.177014 C\n0.520505 0.145839 0.677014 C\n0.854161 0.479495 0.822986 C\n0.192270 0.154843 0.110590 C\n0.845157 0.807730 0.389410 C\n0.807730 0.845157 0.889410 C\n0.154843 0.192270 0.610590 C\n0.735095 0.361169 0.506158 C\n0.638831 0.264905 0.993842 C\n0.264905 0.638831 0.493842 C\n0.361169 0.735095 0.006158 C\n0.944804 0.360192 0.422730 C\n0.639808 0.055196 0.077270 C\n0.055196 0.639808 0.577270 C\n0.360192 0.944804 0.922730 C\n0.745690 0.375018 0.197942 N\n0.624982 0.254310 0.302058 N\n0.254310 0.624982 0.802058 N\n0.375018 0.745690 0.697942 N\n0.743146 0.483296 0.152261 N\n0.516704 0.256854 0.347739 N\n0.256854 0.516704 0.847739 N\n0.483296 0.743146 0.652261 N\n0.992654 0.007346 0.250000 N\n0.007346 0.992654 0.750000 N\n0.166061 0.833939 0.250000 N\n0.833939 0.166061 0.750000 N\n0.908691 0.259736 0.452583 N\n0.740264 0.091309 0.047417 N\n0.091309 0.740264 0.547417 N\n0.259736 0.908691 0.952583 N\n0.614136 0.465568 0.367221 Cl\n0.534432 0.385864 0.132779 Cl\n0.385864 0.534432 0.632779 Cl\n0.465568 0.614136 0.867221 Cl\n0.914571 0.015898 0.409699 Cl\n0.984102 0.085429 0.090301 Cl\n0.085429 0.984102 0.590301 Cl\n0.015898 0.914571 0.909699 Cl\n0.043923 0.180800 0.286770 Cl\n0.819200 0.956077 0.213230 Cl\n0.956077 0.819200 0.713230 Cl\n0.180800 0.043923 0.786770 Cl\n0.426357 0.884309 0.410395 Cl\n0.115691 0.573643 0.089605 Cl\n0.573643 0.115691 0.589605 Cl\n0.884309 0.426357 0.910395 Cl\n0.657819 0.820123 0.273201 Cl\n0.179877 0.342181 0.226799 Cl\n0.342181 0.179877 0.726799 Cl\n0.820123 0.657819 0.773201 Cl\n0.425353 0.923525 0.130503 Cl\n0.076475 0.574647 0.369497 Cl\n0.574647 0.076475 0.869497 Cl\n0.923525 0.425353 0.630503 Cl\n0.199740 0.264969 0.028195 Cl\n0.735031 0.800260 0.471805 Cl\n0.800260 0.735031 0.971805 Cl\n0.264969 0.199740 0.528195 Cl\n",
"nsites": 160,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-V",
"density": 1.8334347670639795,
"density_atomic": 0.09593101091763442,
"volume": 1667.8652551402245,
"volume_molar": 6.277574584479841,
"formula_full": "V4 H84 C28 N16 Cl28",
"formula_reduced": "VH21C7N4Cl7",
"formula_anonymous": "AB4C7D7E21",
"energy": -825.60587569,
"energy_per_atom": -5.1600367230624995,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 3.9156,
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"updated_at": "2021-11-28T01:36:44.500000Z",
"spacegroup": 15
},
{
"id": "mp-686499",
"created_at": "2022-09-04T14:45:13.767069Z",
"structure_string": "Ba32 Sb7 Pb25 O96\n1.0\n8.670677 0.000160 0.001102\n0.001262 15.489139 7.746293\n0.002461 -0.014184 19.394129\nBa Sb Pb O\n32 7 25 96\ndirect\n0.250062 0.061859 0.125622 Ba\n0.248570 0.563414 0.123496 Ba\n0.249380 0.312410 0.624905 Ba\n0.248732 0.811469 0.626223 Ba\n0.249138 0.314548 0.124271 Ba\n0.249222 0.063036 0.624704 Ba\n0.249784 0.438735 0.374498 Ba\n0.251140 0.187732 0.375270 Ba\n0.251572 0.812771 0.125310 Ba\n0.247957 0.561459 0.625516 Ba\n0.250179 0.938007 0.375584 Ba\n0.250570 0.186599 0.876711 Ba\n0.248984 0.687995 0.375326 Ba\n0.250922 0.686977 0.875545 Ba\n0.252224 0.436625 0.874980 Ba\n0.249025 0.937214 0.875482 Ba\n0.750363 0.062447 0.125558 Ba\n0.751030 0.314065 0.124246 Ba\n0.750757 0.062862 0.625357 Ba\n0.749591 0.563825 0.124812 Ba\n0.750428 0.312980 0.624311 Ba\n0.751178 0.813409 0.124169 Ba\n0.751497 0.437829 0.375152 Ba\n0.750379 0.186777 0.875312 Ba\n0.751304 0.562091 0.625419 Ba\n0.750603 0.937147 0.375942 Ba\n0.749073 0.812425 0.625802 Ba\n0.749113 0.687045 0.875835 Ba\n0.750616 0.188428 0.373879 Ba\n0.750272 0.686777 0.375387 Ba\n0.752914 0.436692 0.876144 Ba\n0.747561 0.937747 0.875315 Ba\n0.000613 0.999445 0.000285 Sb\n0.500109 0.124869 0.250503 Sb\n0.499407 0.875249 0.749628 Sb\n0.000765 0.499909 0.000051 Sb\n0.000411 0.251503 0.500008 Sb\n0.000491 0.500046 0.500041 Sb\n-0.000020 0.748483 0.500571 Sb\n0.999123 0.874490 0.750373 Pb\n0.500616 0.625475 0.249743 Pb\n0.499829 0.374286 0.750522 Pb\n0.500525 0.249013 0.002227 Pb\n0.500007 0.373874 0.249944 Pb\n0.500749 0.876568 0.250624 Pb\n0.500150 -0.000056 0.000234 Pb\n0.498708 0.123174 0.750026 Pb\n0.500118 0.751033 0.998324 Pb\n0.500264 0.500173 0.000094 Pb\n0.500498 0.250664 0.499833 Pb\n0.499617 0.500203 0.499896 Pb\n0.500846 0.626071 0.750127 Pb\n0.499440 0.000237 0.500299 Pb\n0.500225 0.749614 0.500432 Pb\n0.000274 0.125392 0.250098 Pb\n0.000475 0.249750 0.000161 Pb\n-0.000046 0.375288 0.250002 Pb\n0.999839 0.749852 -0.000090 Pb\n0.000722 0.624714 0.250893 Pb\n0.999276 0.124218 0.750440 Pb\n0.999496 0.374997 0.748883 Pb\n0.000593 0.875186 0.250071 Pb\n0.000641 0.624490 0.750707 Pb\n0.999313 0.000199 0.500139 Pb\n0.002783 0.116459 0.001142 O\n0.999797 0.383032 0.999046 O\n0.999117 0.881455 0.001107 O\n0.000424 0.940818 0.117505 O\n0.000953 0.058033 0.882888 O\n0.999703 0.806319 0.383969 O\n0.249346 0.250886 0.000580 O\n0.249214 0.750542 0.996435 O\n0.249387 0.001231 0.499569 O\n0.231938 0.501018 0.499721 O\n0.248627 0.373127 0.249755 O\n0.247567 0.122077 0.748627 O\n0.249234 0.877156 0.250524 O\n0.249391 0.625955 0.748722 O\n0.265378 0.125467 0.251146 O\n0.247925 0.623208 0.251040 O\n0.246846 0.376663 0.748783 O\n0.264814 0.872723 0.751457 O\n0.235444 0.997878 0.000282 O\n0.235458 0.499350 0.000739 O\n0.233983 0.251002 0.501783 O\n0.233623 0.747539 0.499552 O\n0.501928 0.243048 0.248669 O\n0.500074 0.067521 0.367899 O\n0.496649 0.992520 0.749897 O\n0.501243 0.375394 0.000812 O\n0.498012 0.749651 0.252597 O\n0.497599 0.124433 0.000041 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O\n0.996453 0.810453 0.875321 O\n0.999900 0.938552 0.624678 O\n",
"nsites": 160,
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"elements": [
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"O"
],
"chemical_system": "Ba-O-Pb-Sb",
"density": 7.623771853348644,
"density_atomic": 0.061405971453273554,
"volume": 2605.6097837610287,
"volume_molar": 9.807093052151298,
"formula_full": "Ba32 Sb7 Pb25 O96",
"formula_reduced": "Ba32Sb7Pb25O96",
"formula_anonymous": "A7B25C32D96",
"energy": -1014.0917018,
"energy_per_atom": -6.33807313625,
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"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.322000Z",
"spacegroup": 65
},
{
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{
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{
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F\n0.286560 0.713440 0.000000 F\n",
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"formula_full": "Ca20 Mg20 P20 O84 F16",
"formula_reduced": "Ca5Mg5P5O21F4",
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"updated_at": "2021-11-28T01:35:15.984000Z",
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{
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{
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{
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"elements": [
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"density": 3.3171398808657697,
"density_atomic": 0.06037162711371918,
"volume": 2650.251577593156,
"volume_molar": 9.975117531048781,
"formula_full": "Cs16 Cu8 Si40 O96",
"formula_reduced": "Cs2CuSi5O12",
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"updated_at": "2021-11-28T01:36:13.334000Z",
"spacegroup": 61
},
{
"id": "mp-24776",
"created_at": "2022-09-04T14:40:31.927916Z",
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"elements": [
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],
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"formula_full": "Fe4 H72 N12 O72",
"formula_reduced": "FeH18(NO6)3",
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"energy": -920.6531221,
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"updated_at": "2021-11-28T01:34:52.958000Z",
"spacegroup": 14
}
]
}