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{
"id": "mp-560484",
"created_at": "2022-09-04T14:46:11.220496Z",
"structure_string": "V2 P4 C8 N6 Cl4 F24\n1.0\n4.273200 7.445390 0.000000\n-4.273200 7.445390 0.000000\n0.000000 6.618256 13.223828\nV P C N Cl F\n2 4 8 6 4 24\ndirect\n0.559915 0.440085 0.250000 V\n0.440085 0.559915 0.750000 V\n0.975242 0.224799 0.230898 P\n0.224799 0.975242 0.730898 P\n0.024758 0.775201 0.769102 P\n0.775201 0.024758 0.269102 P\n0.747513 0.841370 0.390988 C\n0.252487 0.158630 0.609012 C\n0.923901 0.798364 0.667933 C\n0.798364 0.923901 0.167933 C\n0.076099 0.201636 0.332067 C\n0.158630 0.252487 0.109012 C\n0.201636 0.076099 0.832067 C\n0.841370 0.747513 0.890988 C\n0.413344 0.787882 0.726371 N\n0.787882 0.413344 0.226371 N\n0.212118 0.586656 0.773629 N\n0.967428 0.032572 0.250000 N\n0.586656 0.212118 0.273629 N\n0.032572 0.967428 0.750000 N\n0.613645 0.447761 0.617735 Cl\n0.447761 0.613645 0.117735 Cl\n0.386355 0.552239 0.382265 Cl\n0.552239 0.386355 0.882265 Cl\n0.230246 0.041062 0.343263 F\n0.177654 0.410344 0.089543 F\n0.041062 0.230246 0.843263 F\n0.798013 0.054002 0.078695 F\n0.739039 0.895198 0.468457 F\n0.325983 0.106255 0.113877 F\n0.589656 0.822346 0.410457 F\n0.879765 0.654301 0.690762 F\n0.674017 0.893745 0.886123 F\n0.106255 0.325983 0.613877 F\n0.410344 0.177654 0.589543 F\n0.822346 0.589656 0.910457 F\n0.260961 0.104802 0.531543 F\n0.769754 0.958938 0.656737 F\n0.893745 0.674017 0.386123 F\n0.104802 0.260961 0.031543 F\n0.345699 0.120235 0.809238 F\n0.958938 0.769754 0.156737 F\n0.945998 0.201987 0.421305 F\n0.654301 0.879765 0.190762 F\n0.120235 0.345699 0.309238 F\n0.895198 0.739039 0.968457 F\n0.054002 0.798013 0.578695 F\n0.201987 0.945998 0.921305 F\n",
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"F"
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"formula_full": "V2 P4 C8 N6 Cl4 F24",
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"spacegroup": 15
},
{
"id": "mp-24646",
"created_at": "2022-09-04T14:46:13.976989Z",
"structure_string": "Na2 Al2 B2 P4 H6 O20\n1.0\n4.040257 5.283060 0.000000\n-4.040257 5.283060 0.000000\n0.000000 4.135246 8.120551\nNa Al B P H O\n2 2 2 4 6 20\ndirect\n0.130117 0.869883 0.750000 Na\n0.869883 0.130117 0.250000 Na\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.533744 0.466256 0.750000 B\n0.466256 0.533744 0.250000 B\n0.708079 0.838543 0.681130 P\n0.161457 0.291921 0.818870 P\n0.291921 0.161457 0.318870 P\n0.838543 0.708079 0.181130 P\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.679873 0.313822 0.567039 H\n0.686178 0.320127 0.932961 H\n0.313822 0.679873 0.067039 H\n0.320127 0.686178 0.432961 H\n0.036111 0.634745 0.044721 O\n0.365255 0.963889 0.455279 O\n0.430476 0.704018 0.098705 O\n0.295982 0.569524 0.401295 O\n0.569524 0.295982 0.901295 O\n0.704018 0.430476 0.598705 O\n0.529696 0.684137 0.757347 O\n0.315863 0.470304 0.742653 O\n0.470304 0.315863 0.242653 O\n0.684137 0.529696 0.257347 O\n0.721938 0.916156 0.815552 O\n0.083844 0.278062 0.684448 O\n0.278062 0.083844 0.184448 O\n0.916156 0.721938 0.315552 O\n0.930599 0.713364 0.608497 O\n0.286636 0.069401 0.891503 O\n0.069401 0.286636 0.391503 O\n0.713364 0.930599 0.108497 O\n0.634745 0.036111 0.544721 O\n0.963889 0.365255 0.955279 O\n",
"nsites": 36,
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"elements": [
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"Al",
"B",
"P",
"H",
"O"
],
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"density": 2.7374849179140446,
"density_atomic": 0.10384664553609713,
"volume": 346.6650252798622,
"volume_molar": 5.799071052234136,
"formula_full": "Na2 Al2 B2 P4 H6 O20",
"formula_reduced": "NaAlBP2H3O10",
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"energy": -254.34966896,
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"spacegroup": 15
},
{
"id": "mp-1193369",
"created_at": "2022-09-04T14:46:10.785118Z",
"structure_string": "Ti2 Pb4 Se4 Cl2 O14 F2\n1.0\n0.000000 -5.456952 0.000000\n-7.893144 0.000000 3.091013\n0.041979 0.000000 -10.950525\nTi Pb Se Cl O F\n2 4 4 2 14 2\ndirect\n0.020816 0.650872 0.042803 Ti\n0.520816 0.349128 0.957197 Ti\n0.563234 0.832835 0.810000 Pb\n0.063234 0.167165 0.190000 Pb\n0.519545 0.291910 0.503719 Pb\n0.019545 0.708090 0.496281 Pb\n0.023267 0.126284 0.809041 Se\n0.523267 0.873716 0.190959 Se\n0.015098 0.508936 0.721592 Se\n0.515098 0.491064 0.278408 Se\n0.498609 0.874686 0.549688 Cl\n0.998609 0.125314 0.450312 Cl\n0.796818 0.167662 0.931243 O\n0.296818 0.832338 0.068757 O\n0.289287 0.121725 0.895685 O\n0.789287 0.878275 0.104315 O\n0.969073 0.912318 0.733249 O\n0.469073 0.087682 0.266751 O\n0.788923 0.559376 0.629839 O\n0.288923 0.440624 0.370161 O\n0.266835 0.579321 0.662543 O\n0.766835 0.420679 0.337457 O\n0.953175 0.676266 0.870873 O\n0.453175 0.323734 0.129127 O\n0.224292 0.473172 0.968083 O\n0.724292 0.526828 0.031917 O\n0.068179 0.678431 0.222443 F\n0.568179 0.321569 0.777557 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
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"Pb",
"Se",
"Cl",
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"F"
],
"chemical_system": "Cl-F-O-Pb-Se-Ti",
"density": 5.547142021013283,
"density_atomic": 0.059453222245696546,
"volume": 470.9584937934419,
"volume_molar": 10.12920836336319,
"formula_full": "Ti2 Pb4 Se4 Cl2 O14 F2",
"formula_reduced": "TiPb2Se2ClO7F",
"formula_anonymous": "ABCD2E2F7",
"energy": -177.46045054,
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"updated_at": "2021-11-28T01:37:20.587000Z",
"spacegroup": 4
},
{
"id": "mp-680331",
"created_at": "2022-09-04T14:46:10.564754Z",
"structure_string": "Cd4 Hg12 C24 S24 N24 Cl8\n1.0\n20.710475 -5.691017 0.000000\n20.710475 5.691017 0.000000\n19.146644 0.000000 9.732290\nCd Hg C S N Cl\n4 12 24 24 24 8\ndirect\n0.224260 0.224260 0.224260 Cd\n0.041495 0.041495 0.041495 Cd\n0.724260 0.724260 0.724260 Cd\n0.541495 0.541495 0.541495 Cd\n0.778739 0.851742 0.236028 Hg\n0.236028 0.778739 0.851742 Hg\n0.387495 0.049710 0.502141 Hg\n0.887495 0.002141 0.549710 Hg\n0.549710 0.887495 0.002141 Hg\n0.851742 0.236028 0.778739 Hg\n0.049710 0.502141 0.387495 Hg\n0.736028 0.351742 0.278739 Hg\n0.351742 0.278739 0.736028 Hg\n0.002141 0.549710 0.887495 Hg\n0.278739 0.736028 0.351742 Hg\n0.502141 0.387495 0.049710 Hg\n0.423644 0.373644 0.984989 C\n0.507386 0.000610 0.578630 C\n0.795375 0.388894 0.337064 C\n0.373644 0.984989 0.423644 C\n0.772625 0.251019 0.192504 C\n0.272625 0.692504 0.751019 C\n0.923644 0.484989 0.873644 C\n0.251019 0.192504 0.772625 C\n0.337064 0.795375 0.388894 C\n0.078630 0.500610 0.007386 C\n0.837064 0.888894 0.295375 C\n0.888894 0.295375 0.837064 C\n0.751019 0.272625 0.692504 C\n0.500610 0.007386 0.078630 C\n0.388894 0.337064 0.795375 C\n0.007386 0.078630 0.500610 C\n0.578630 0.507386 0.000610 C\n0.000610 0.578630 0.507386 C\n0.692504 0.751019 0.272625 C\n0.295375 0.837064 0.888894 C\n0.484989 0.873644 0.923644 C\n0.873644 0.923644 0.484989 C\n0.192504 0.772625 0.251019 C\n0.984989 0.423644 0.373644 C\n0.860859 0.133176 0.755260 S\n0.380534 0.955436 0.001575 S\n0.255260 0.633176 0.360859 S\n0.880534 0.501575 0.455436 S\n0.898415 0.013544 0.645393 S\n0.455436 0.880534 0.501575 S\n0.133176 0.755260 0.860859 S\n0.145393 0.513544 0.398415 S\n0.908209 0.312242 0.249559 S\n0.955436 0.001575 0.380534 S\n0.749559 0.812242 0.408209 S\n0.513544 0.398415 0.145393 S\n0.312242 0.249559 0.908209 S\n0.013544 0.645393 0.898415 S\n0.633176 0.360859 0.255260 S\n0.755260 0.860859 0.133176 S\n0.812242 0.408209 0.749559 S\n0.408209 0.749559 0.812242 S\n0.360859 0.255260 0.633176 S\n0.645393 0.898415 0.013544 S\n0.001575 0.380534 0.955436 S\n0.501575 0.455436 0.880534 S\n0.398415 0.145393 0.513544 S\n0.249559 0.908209 0.312242 S\n0.555404 0.817393 0.868735 N\n0.717746 0.440992 0.400052 N\n0.082168 0.127418 0.399872 N\n0.369463 0.646348 0.674675 N\n0.399872 0.082168 0.127418 N\n0.174675 0.146348 0.869463 N\n0.400052 0.717746 0.440992 N\n0.317393 0.055404 0.368735 N\n0.055404 0.368735 0.317393 N\n0.217746 0.900052 0.940992 N\n0.869463 0.174675 0.146348 N\n0.900052 0.940992 0.217746 N\n0.940992 0.217746 0.900052 N\n0.127418 0.399872 0.082168 N\n0.817393 0.868735 0.555404 N\n0.368735 0.317393 0.055404 N\n0.627418 0.582168 0.899872 N\n0.646348 0.674675 0.369463 N\n0.674675 0.369463 0.646348 N\n0.899872 0.627418 0.582168 N\n0.440992 0.400052 0.717746 N\n0.582168 0.899872 0.627418 N\n0.146348 0.869463 0.174675 N\n0.868735 0.555404 0.817393 N\n0.800058 0.800058 0.800058 Cl\n0.120711 0.067844 0.721080 Cl\n0.221080 0.567844 0.620711 Cl\n0.067844 0.721080 0.120711 Cl\n0.620711 0.221080 0.567844 Cl\n0.300058 0.300058 0.300058 Cl\n0.567844 0.620711 0.221080 Cl\n0.721080 0.120711 0.067844 Cl\n",
"nsites": 96,
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"elements": [
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],
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"volume_molar": 14.391453176617388,
"formula_full": "Cd4 Hg12 C24 S24 N24 Cl8",
"formula_reduced": "CdHg3C6S6(N3Cl)2",
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"energy": -557.2643619400001,
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"spacegroup": 161
},
{
"id": "mp-1199679",
"created_at": "2022-09-04T14:46:07.447494Z",
"structure_string": "K4 Zr4 Ni2 H24 O12 F24\n1.0\n10.097893 0.000000 0.000000\n0.000000 6.687624 0.000000\n0.000000 5.389968 11.934079\nK Zr Ni H O F\n4 4 2 24 12 24\ndirect\n0.215774 0.390221 0.584730 K\n0.284226 0.390221 0.084730 K\n0.784226 0.609779 0.415270 K\n0.715774 0.609779 0.915270 K\n0.485507 0.187452 0.850372 Zr\n0.014493 0.187452 0.350372 Zr\n0.514493 0.812548 0.149628 Zr\n0.985507 0.812548 0.649628 Zr\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.317102 0.266656 0.381560 H\n0.182898 0.266656 0.881560 H\n0.682898 0.733344 0.618440 H\n0.817102 0.733344 0.118440 H\n0.436847 0.412181 0.390257 H\n0.063153 0.412181 0.890257 H\n0.563153 0.587819 0.609743 H\n0.936847 0.587819 0.109743 H\n0.306888 0.919184 0.394117 H\n0.193112 0.919184 0.894117 H\n0.693112 0.080816 0.605883 H\n0.806888 0.080816 0.105883 H\n0.426397 0.761133 0.396426 H\n0.073603 0.761133 0.896426 H\n0.573603 0.238867 0.603574 H\n0.926397 0.238867 0.103574 H\n0.685467 0.202674 0.336500 H\n0.814533 0.202674 0.836500 H\n0.314533 0.797326 0.663500 H\n0.185467 0.797326 0.163500 H\n0.565247 0.120179 0.283226 H\n0.934753 0.120179 0.783226 H\n0.434753 0.879821 0.716774 H\n0.065247 0.879821 0.216774 H\n0.382377 0.280513 0.434419 O\n0.117623 0.280513 0.934419 O\n0.617623 0.719487 0.565581 O\n0.882377 0.719487 0.065581 O\n0.374145 0.817821 0.443113 O\n0.125855 0.817821 0.943113 O\n0.625855 0.182179 0.556887 O\n0.874145 0.182179 0.056887 O\n0.611035 0.097902 0.353610 O\n0.888965 0.097902 0.853610 O\n0.388965 0.902098 0.646390 O\n0.111035 0.902098 0.146390 O\n0.613696 0.042037 0.995821 F\n0.886304 0.042037 0.495821 F\n0.386304 0.957963 0.004179 F\n0.113696 0.957963 0.504179 F\n0.286065 0.159149 0.811713 F\n0.213935 0.159149 0.311713 F\n0.713935 0.840851 0.188287 F\n0.786065 0.840851 0.688287 F\n0.430040 0.425765 0.897637 F\n0.069960 0.425765 0.397637 F\n0.569960 0.574235 0.102363 F\n0.930040 0.574235 0.602363 F\n0.474706 0.360104 0.672459 F\n0.025294 0.360104 0.172459 F\n0.525294 0.639896 0.327541 F\n0.974706 0.639896 0.827541 F\n0.665627 0.345593 0.804588 F\n0.834373 0.345593 0.304588 F\n0.334373 0.654407 0.195412 F\n0.165627 0.654407 0.695412 F\n0.533498 0.921997 0.817738 F\n0.966502 0.921997 0.317738 F\n0.466502 0.078003 0.182262 F\n0.033498 0.078003 0.682262 F\n",
"nsites": 70,
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"formula_full": "K4 Zr4 Ni2 H24 O12 F24",
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},
{
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"formula_full": "Co4 H72 C4 N24 Cl4 O12",
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"updated_at": "2021-11-28T01:37:24.889000Z",
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},
{
"id": "mp-764969",
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.077848 0.000000 0.000000\n0.000000 10.437499 0.000000\n0.000000 0.001430 14.275628\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.249294 0.996170 0.332815 Li\n0.749253 0.996938 0.000253 Li\n0.250747 0.996938 0.000253 Li\n0.750671 0.999928 0.666536 Li\n0.249329 0.999928 0.666536 Li\n0.750706 0.996170 0.332815 Li\n0.749129 0.501077 0.499616 Li\n0.250871 0.501077 0.499616 Li\n0.751205 0.502535 0.833119 Li\n0.248795 0.502535 0.833119 Li\n0.751489 0.504363 0.167376 Li\n0.248511 0.504363 0.167376 Li\n0.000000 0.218010 0.839686 Mn\n0.000000 0.218451 0.173553 Mn\n0.500000 0.281319 0.339894 Mn\n0.500000 0.281657 0.006503 Mn\n0.000000 0.218476 0.507966 Fe\n0.500000 0.279758 0.672186 Fe\n0.000000 0.724213 0.995717 Fe\n0.000000 0.720007 0.660673 Fe\n0.000000 0.722937 0.327635 Co\n0.500000 0.777024 0.160622 Co\n0.500000 0.779882 0.494460 Co\n0.500000 0.777091 0.825606 Co\n0.500000 0.089366 0.194155 P\n0.500000 0.090574 0.860195 P\n0.500000 0.092179 0.526859 P\n0.000000 0.406658 0.692776 P\n0.000000 0.408579 0.362547 P\n0.000000 0.410647 0.027582 P\n0.500000 0.597195 0.638474 P\n0.500000 0.598739 0.971669 P\n0.500000 0.598230 0.306353 P\n0.000000 0.901715 0.139142 P\n0.000000 0.901671 0.805894 P\n0.000000 0.903575 0.473304 P\n0.000000 0.039173 0.763959 O\n0.000000 0.042145 0.432548 O\n0.000000 0.039422 0.098238 O\n0.500000 0.096228 0.419443 O\n0.500000 0.094577 0.086608 O\n0.500000 0.097120 0.752636 O\n0.702120 0.160674 0.905847 O\n0.297880 0.160674 0.905847 O\n0.701886 0.164231 0.572179 O\n0.298114 0.164231 0.572179 O\n0.702356 0.159696 0.239517 O\n0.297644 0.159696 0.239517 O\n0.202486 0.338293 0.408142 O\n0.797514 0.338293 0.408142 O\n0.203043 0.336487 0.737744 O\n0.796957 0.336487 0.737744 O\n0.201947 0.340155 0.072852 O\n0.798053 0.340155 0.072852 O\n0.000000 0.401902 0.585123 O\n0.000000 0.405117 0.920199 O\n0.000000 0.402659 0.254892 O\n0.500000 0.458843 0.598992 O\n0.500000 0.460516 0.930964 O\n0.500000 0.460266 0.264796 O\n0.000000 0.545695 0.733061 O\n0.000000 0.549578 0.067844 O\n0.000000 0.547825 0.401364 O\n0.500000 0.601376 0.746459 O\n0.500000 0.601433 0.079684 O\n0.500000 0.601551 0.414063 O\n0.703867 0.668476 0.926936 O\n0.703047 0.667605 0.592780 O\n0.704356 0.668633 0.261827 O\n0.295644 0.668633 0.261827 O\n0.296133 0.668476 0.926936 O\n0.296953 0.667605 0.592780 O\n0.203624 0.831278 0.094264 O\n0.796376 0.831278 0.094264 O\n0.203347 0.830883 0.761347 O\n0.203777 0.833221 0.428051 O\n0.796653 0.830883 0.761347 O\n0.796223 0.833221 0.428051 O\n0.000000 0.899042 0.247313 O\n0.000000 0.900353 0.581268 O\n0.000000 0.899816 0.913833 O\n0.500000 0.950501 0.233782 O\n0.500000 0.951669 0.899439 O\n0.500000 0.953947 0.567632 O\n",
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},
{
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"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.850579 -0.012416 0.021095\n-0.015426 5.979762 0.109105\n0.033489 0.154058 8.148702\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.966165 0.738858 0.590502 Li\n0.492697 0.459875 0.758701 La\n0.995997 0.037948 0.245841 La\n0.037170 0.395815 0.463315 Co\n0.505446 0.990452 0.002764 Co\n0.987052 0.521506 0.000242 Sb\n0.507270 0.992653 0.503901 Sb\n0.498767 0.549150 0.263229 Pb\n0.023685 0.056613 0.798658 Pb\n0.586553 0.976740 0.253857 O\n0.076049 0.517249 0.758304 O\n0.452142 0.037642 0.750180 O\n0.912297 0.477433 0.240110 O\n0.214831 0.834171 0.451692 O\n0.713819 0.712531 0.951883 O\n0.819723 0.129674 0.520466 O\n0.232634 0.277906 0.025942 O\n0.362002 0.296154 0.486361 O\n0.763280 0.256045 0.961704 O\n0.652914 0.690927 0.540538 O\n0.187602 0.790242 0.040142 O\n",
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}
]
}