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{
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{
"id": "mp-1094152",
"created_at": "2022-09-04T14:43:56.948036Z",
"structure_string": "Ce14 Se28\n1.0\n4.304635 21.188601 0.000000\n-4.304635 21.188601 0.000000\n0.000000 6.462809 19.387943\nCe Se\n14 28\ndirect\n0.928533 0.928533 0.159323 Ce\n0.071467 0.071467 0.840677 Ce\n0.937650 0.937650 0.913301 Ce\n0.062350 0.062350 0.086699 Ce\n0.630611 0.630611 0.708898 Ce\n0.369389 0.369389 0.291102 Ce\n0.619295 0.619295 0.120311 Ce\n0.380705 0.380705 0.879689 Ce\n0.706662 0.706662 0.865565 Ce\n0.293338 0.293338 0.134435 Ce\n0.720969 0.720969 0.209747 Ce\n0.279031 0.279031 0.790253 Ce\n0.715765 0.715765 0.478213 Ce\n0.284235 0.284235 0.521787 Ce\n0.903522 0.903522 0.051336 Se\n0.096478 0.096478 0.948664 Se\n0.995555 0.995555 0.108490 Se\n0.004445 0.004445 0.891510 Se\n0.158194 0.659606 0.244011 Se\n0.659606 0.158194 0.244011 Se\n0.841806 0.340394 0.755989 Se\n0.340394 0.841806 0.755989 Se\n0.684483 0.684483 0.754668 Se\n0.315517 0.315517 0.245332 Se\n0.328397 0.827779 0.151744 Se\n0.827779 0.328397 0.151744 Se\n0.671603 0.172221 0.848256 Se\n0.172221 0.671603 0.848256 Se\n0.652949 0.652949 0.568777 Se\n0.347051 0.347051 0.431223 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.003483 0.503592 0.138980 Se\n0.503592 0.003483 0.138980 Se\n0.996517 0.496408 0.861020 Se\n0.496408 0.996517 0.861020 Se\n0.657749 0.657749 0.205051 Se\n0.342251 0.342251 0.794949 Se\n0.655122 0.655122 0.984528 Se\n0.344878 0.344878 0.015472 Se\n0.716880 0.716880 0.345136 Se\n0.283120 0.283120 0.654864 Se\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.9590499701804107,
"density_atomic": 0.011875419090690984,
"volume": 3536.7172879754075,
"volume_molar": 50.7109746107461,
"formula_full": "Ce14 Se28",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -239.35157299,
"energy_per_atom": -5.698846975952381,
"energy_above_hull": null,
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"energy_uncorrected": -226.13557299,
"band_gap": 0.924,
"is_gap_direct": true,
"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:10.747000Z",
"spacegroup": 12
},
{
"id": "mp-1196499",
"created_at": "2022-09-04T14:46:56.077802Z",
"structure_string": "Ba20 Zn5 Hg99\n1.0\n0.000000 12.094831 12.094831\n12.094831 0.000000 12.094831\n12.094831 12.094831 0.000000\nBa Zn Hg\n20 5 99\ndirect\n0.596618 0.596618 0.210145 Ba\n0.596618 0.210145 0.596618 Ba\n0.210145 0.596618 0.596618 Ba\n0.596618 0.596618 0.596618 Ba\n0.843829 0.843829 0.468512 Ba\n0.843829 0.468512 0.843829 Ba\n0.468512 0.843829 0.843829 Ba\n0.843829 0.843829 0.843829 Ba\n0.185150 0.185150 0.814850 Ba\n0.814850 0.185150 0.814850 Ba\n0.185150 0.814850 0.814850 Ba\n0.814850 0.814850 0.185150 Ba\n0.185150 0.814850 0.185150 Ba\n0.814850 0.185150 0.185150 Ba\n0.051378 0.051378 0.448622 Ba\n0.448622 0.051378 0.448622 Ba\n0.051378 0.448622 0.448622 Ba\n0.448622 0.448622 0.051378 Ba\n0.051378 0.448622 0.051378 Ba\n0.448622 0.051378 0.051378 Ba\n0.000000 0.000000 0.000000 Zn\n0.130850 0.130850 0.607449 Zn\n0.130850 0.607449 0.130850 Zn\n0.607449 0.130850 0.130850 Zn\n0.130850 0.130850 0.130850 Zn\n0.417647 0.826255 0.108347 Hg\n0.647751 0.417648 0.108347 Hg\n0.826255 0.647751 0.108347 Hg\n0.647751 0.826255 0.108347 Hg\n0.826255 0.417648 0.108347 Hg\n0.417647 0.647751 0.108347 Hg\n0.647751 0.108347 0.826255 Hg\n0.826255 0.108347 0.417647 Hg\n0.417648 0.108347 0.647751 Hg\n0.417648 0.108347 0.826255 Hg\n0.647751 0.108347 0.417647 Hg\n0.826255 0.108347 0.647751 Hg\n0.108347 0.647751 0.417648 Hg\n0.108347 0.826255 0.647751 Hg\n0.108347 0.417648 0.826255 Hg\n0.108347 0.417648 0.647751 Hg\n0.108347 0.647751 0.826255 Hg\n0.108347 0.826255 0.417647 Hg\n0.826255 0.417648 0.647751 Hg\n0.417647 0.647751 0.826255 Hg\n0.647751 0.826255 0.417647 Hg\n0.826255 0.647751 0.417647 Hg\n0.417648 0.826255 0.647751 Hg\n0.647751 0.417647 0.826255 Hg\n0.617709 0.795616 0.968966 Hg\n0.617709 0.617709 0.968966 Hg\n0.795616 0.617709 0.968966 Hg\n0.617709 0.968966 0.795616 Hg\n0.795616 0.968966 0.617709 Hg\n0.617709 0.968966 0.617709 Hg\n0.968966 0.617709 0.617709 Hg\n0.968966 0.795616 0.617709 Hg\n0.968966 0.617709 0.795616 Hg\n0.795616 0.617709 0.617709 Hg\n0.617709 0.617709 0.795616 Hg\n0.617709 0.795616 0.617709 Hg\n0.999133 0.295017 0.706716 Hg\n0.999133 0.999133 0.706716 Hg\n0.295017 0.999133 0.706716 Hg\n0.999133 0.706716 0.295017 Hg\n0.295017 0.706716 0.999133 Hg\n0.999133 0.706716 0.999133 Hg\n0.706716 0.999133 0.999133 Hg\n0.706716 0.295017 0.999133 Hg\n0.706716 0.999133 0.295017 Hg\n0.295017 0.999133 0.999133 Hg\n0.999133 0.999133 0.295017 Hg\n0.999133 0.295017 0.999133 Hg\n0.452924 0.827196 0.266956 Hg\n0.452924 0.452924 0.266956 Hg\n0.827196 0.452924 0.266956 Hg\n0.452924 0.266956 0.827196 Hg\n0.827196 0.266956 0.452924 Hg\n0.452924 0.266956 0.452924 Hg\n0.266956 0.452924 0.452924 Hg\n0.266956 0.827196 0.452924 Hg\n0.266956 0.452924 0.827196 Hg\n0.827196 0.452924 0.452924 Hg\n0.452924 0.452924 0.827196 Hg\n0.452924 0.827196 0.452924 Hg\n0.201235 0.201235 0.396295 Hg\n0.201235 0.396295 0.201235 Hg\n0.396295 0.201235 0.201235 Hg\n0.201235 0.201235 0.201235 Hg\n0.326561 0.326561 0.020317 Hg\n0.326561 0.020317 0.326561 Hg\n0.020317 0.326561 0.326561 Hg\n0.326561 0.326561 0.326561 Hg\n0.453849 0.453849 0.638454 Hg\n0.453849 0.638454 0.453849 Hg\n0.638454 0.453849 0.453849 Hg\n0.453849 0.453849 0.453849 Hg\n0.064136 0.064136 0.807593 Hg\n0.064136 0.807593 0.064136 Hg\n0.807593 0.064136 0.064136 Hg\n0.064136 0.064136 0.064136 Hg\n0.928779 0.928779 0.213664 Hg\n0.928779 0.213664 0.928779 Hg\n0.213664 0.928779 0.928779 Hg\n0.928779 0.928779 0.928779 Hg\n0.236452 0.966426 0.560670 Hg\n0.236452 0.236452 0.560670 Hg\n0.966426 0.236452 0.560670 Hg\n0.236452 0.560670 0.966426 Hg\n0.966426 0.560670 0.236452 Hg\n0.236452 0.560670 0.236452 Hg\n0.560670 0.236452 0.236452 Hg\n0.560670 0.966426 0.236452 Hg\n0.560670 0.236452 0.966426 Hg\n0.966426 0.236452 0.236452 Hg\n0.236452 0.236452 0.966426 Hg\n0.236452 0.966426 0.236452 Hg\n0.326630 0.326630 0.673370 Hg\n0.673370 0.326630 0.673370 Hg\n0.326630 0.673370 0.673370 Hg\n0.673370 0.673370 0.326630 Hg\n0.326630 0.673370 0.326630 Hg\n0.673370 0.326630 0.326630 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 124,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Hg"
],
"chemical_system": "Ba-Hg-Zn",
"density": 10.7612204202169,
"density_atomic": 0.03504227361661585,
"volume": 3538.5831797513115,
"volume_molar": 17.185359676960307,
"formula_full": "Ba20 Zn5 Hg99",
"formula_reduced": "Ba20Zn5Hg99",
"formula_anonymous": "A5B20C99",
"energy": -111.30668816,
"energy_per_atom": -0.8976345819354838,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -111.30668816,
"band_gap": 0.0608000000000004,
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"total_magnetization": 2.1867045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.791000Z",
"spacegroup": 216
},
{
"id": "mp-1203858",
"created_at": "2022-09-04T14:46:09.329997Z",
"structure_string": "Rb16 Mo66 S74\n1.0\n-4.707430 -8.147680 -0.002603\n4.702383 -8.144766 0.000000\n0.011435 -5.423243 46.162642\nRb Mo S\n16 66 74\ndirect\n0.593302 0.593221 0.220249 Rb\n0.093302 0.093228 0.720249 Rb\n0.406698 0.406779 0.779751 Rb\n0.906698 0.906772 0.279751 Rb\n0.626313 0.626357 0.120969 Rb\n0.126313 0.126361 0.620969 Rb\n0.373687 0.373643 0.879031 Rb\n0.873687 0.873639 0.379031 Rb\n0.659407 0.659429 0.021740 Rb\n0.159407 0.159424 0.521740 Rb\n0.340593 0.340571 0.978260 Rb\n0.840593 0.840576 0.478260 Rb\n0.694809 0.694804 0.915558 Rb\n0.194809 0.194829 0.415558 Rb\n0.305191 0.305196 0.084442 Rb\n0.805191 0.805171 0.584442 Rb\n0.241119 0.394050 0.299799 Mo\n0.394370 0.064786 0.299825 Mo\n0.064922 0.240946 0.299864 Mo\n0.741120 0.565031 0.799799 Mo\n0.564922 0.894269 0.799864 Mo\n0.894370 0.741020 0.799825 Mo\n0.758880 0.605950 0.700201 Mo\n0.605630 0.935214 0.700175 Mo\n0.935078 0.759054 0.700136 Mo\n0.258881 0.434969 0.200201 Mo\n0.435078 0.105731 0.200136 Mo\n0.105630 0.258980 0.200175 Mo\n0.916228 0.583879 0.750041 Mo\n0.583772 0.750148 0.749959 Mo\n0.750000 0.916402 0.750000 Mo\n0.416228 0.249852 0.250041 Mo\n0.250000 0.083598 0.250000 Mo\n0.083772 0.416121 0.249959 Mo\n0.406717 0.730313 0.330418 Mo\n0.730247 0.532743 0.330419 Mo\n0.532657 0.406750 0.330440 Mo\n0.906717 0.032553 0.830418 Mo\n0.032657 0.230153 0.830440 Mo\n0.230247 0.906591 0.830419 Mo\n0.593283 0.269687 0.669582 Mo\n0.269753 0.467257 0.669581 Mo\n0.467343 0.593250 0.669560 Mo\n0.093283 0.967447 0.169582 Mo\n0.967343 0.769847 0.169560 Mo\n0.769753 0.093409 0.169581 Mo\n0.366298 0.559084 0.379656 Mo\n0.559117 0.695092 0.379673 Mo\n0.695005 0.366254 0.379673 Mo\n0.866298 0.194962 0.879656 Mo\n0.195005 0.059068 0.879673 Mo\n0.059117 0.866119 0.879673 Mo\n0.633702 0.440916 0.620344 Mo\n0.440883 0.304908 0.620327 Mo\n0.304995 0.633746 0.620327 Mo\n0.133702 0.805038 0.120344 Mo\n0.804995 0.940932 0.120327 Mo\n0.940883 0.133881 0.120327 Mo\n0.371283 0.698160 0.427431 Mo\n0.698093 0.503247 0.427446 Mo\n0.503193 0.371184 0.427428 Mo\n0.871283 0.003126 0.927431 Mo\n0.003193 0.198195 0.927428 Mo\n0.198093 0.871214 0.927446 Mo\n0.628717 0.301840 0.572569 Mo\n0.301907 0.496753 0.572554 Mo\n0.496807 0.628816 0.572572 Mo\n0.128717 0.996874 0.072569 Mo\n0.996807 0.801805 0.072572 Mo\n0.801907 0.128786 0.072554 Mo\n0.334210 0.529222 0.476140 Mo\n0.529280 0.660461 0.476149 Mo\n0.660382 0.334147 0.476155 Mo\n0.834210 0.160428 0.976140 Mo\n0.160382 0.029316 0.976155 Mo\n0.029280 0.834110 0.976149 Mo\n0.665790 0.470778 0.523860 Mo\n0.470720 0.339539 0.523851 Mo\n0.339618 0.665853 0.523845 Mo\n0.165790 0.839572 0.023860 Mo\n0.839618 0.970684 0.023845 Mo\n0.970720 0.165890 0.023851 Mo\n0.943205 0.542587 0.294957 S\n0.542750 0.219086 0.294980 S\n0.219241 0.943154 0.294965 S\n0.443205 0.719251 0.794957 S\n0.719241 0.042640 0.794965 S\n0.042750 0.443183 0.794980 S\n0.056795 0.457413 0.705043 S\n0.457250 0.780914 0.705020 S\n0.780759 0.056846 0.705035 S\n0.556795 0.280749 0.205043 S\n0.280759 0.957360 0.205035 S\n0.957250 0.556817 0.205020 S\n0.446660 0.053589 0.749954 S\n0.053340 0.750203 0.750046 S\n0.750000 0.446653 0.750000 S\n0.946660 0.249797 0.249954 S\n0.250000 0.553347 0.250000 S\n0.553340 0.946411 0.250046 S\n0.230427 0.596834 0.334123 S\n0.596774 0.838720 0.334139 S\n0.838598 0.230493 0.334160 S\n0.730427 0.338616 0.834123 S\n0.338598 0.096749 0.834160 S\n0.096774 0.730368 0.834139 S\n0.769573 0.403166 0.665877 S\n0.403226 0.161280 0.665861 S\n0.161402 0.769507 0.665840 S\n0.269573 0.661384 0.165877 S\n0.661402 0.903251 0.165840 S\n0.903226 0.269632 0.165861 S\n0.255059 0.860534 0.379125 S\n0.860445 0.505468 0.379160 S\n0.505418 0.254900 0.379134 S\n0.755059 0.005282 0.879125 S\n0.005418 0.360547 0.879134 S\n0.360445 0.754928 0.879160 S\n0.744941 0.139466 0.620875 S\n0.139555 0.494532 0.620840 S\n0.494582 0.745100 0.620866 S\n0.244941 0.994718 0.120875 S\n0.994582 0.639453 0.120866 S\n0.639555 0.245072 0.120840 S\n0.198390 0.564985 0.428016 S\n0.565047 0.808752 0.428035 S\n0.808539 0.198262 0.428044 S\n0.698390 0.308609 0.928016 S\n0.308539 0.065155 0.928044 S\n0.065047 0.698167 0.928035 S\n0.801610 0.435015 0.571984 S\n0.434953 0.191248 0.571965 S\n0.191461 0.801738 0.571956 S\n0.301610 0.691391 0.071984 S\n0.691461 0.934845 0.071956 S\n0.934953 0.301833 0.071965 S\n0.224309 0.833927 0.475756 S\n0.833798 0.466143 0.475792 S\n0.466083 0.224112 0.475769 S\n0.724309 0.966007 0.975756 S\n0.966083 0.334036 0.975769 S\n0.333798 0.724267 0.975792 S\n0.775691 0.166073 0.524244 S\n0.166202 0.533857 0.524208 S\n0.533917 0.775888 0.524231 S\n0.275691 0.033993 0.024244 S\n0.033917 0.665964 0.024231 S\n0.666202 0.275733 0.024208 S\n0.220361 0.219907 0.339822 S\n0.720361 0.719910 0.839822 S\n0.779639 0.780093 0.660178 S\n0.279639 0.280090 0.160178 S\n0.569925 0.569913 0.290290 S\n0.069925 0.069872 0.790290 S\n0.430075 0.430087 0.709710 S\n0.930075 0.930128 0.209710 S\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"S"
],
"chemical_system": "Mo-Rb-S",
"density": 4.726538838339524,
"density_atomic": 0.04408476993338371,
"volume": 3538.637044850883,
"volume_molar": 13.660365629899006,
"formula_full": "Rb16 Mo66 S74",
"formula_reduced": "Rb8Mo33S37",
"formula_anonymous": "A8B33C37",
"energy": -1197.58725734,
"energy_per_atom": -7.676841393205128,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1160.36525734,
"band_gap": 0.0,
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"total_magnetization": 0.057591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.158000Z",
"spacegroup": 167
},
{
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{
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},
{
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"structure_string": "La26 Cd116\n1.0\n16.143752 0.000000 0.000000\n-8.071876 13.980900 0.000000\n0.000000 0.000000 15.765297\nLa Cd\n26 116\ndirect\n0.411287 0.205644 0.551826 La\n0.872255 0.744510 0.250000 La\n0.205644 0.411287 0.051826 La\n0.084575 0.542287 0.750000 La\n0.794356 0.588713 0.948174 La\n0.794356 0.205644 0.551826 La\n0.915425 0.457713 0.250000 La\n0.794356 0.205644 0.948174 La\n0.794356 0.588713 0.551826 La\n0.457713 0.915425 0.750000 La\n0.127745 0.872255 0.750000 La\n0.872255 0.127745 0.250000 La\n0.588713 0.794356 0.051826 La\n0.588713 0.794356 0.448174 La\n0.205644 0.794356 0.448174 La\n0.000000 0.000000 0.000000 La\n0.457713 0.542287 0.750000 La\n0.542287 0.084575 0.250000 La\n0.127745 0.255490 0.750000 La\n0.744510 0.872255 0.750000 La\n0.205644 0.411287 0.448174 La\n0.411287 0.205644 0.948174 La\n0.000000 0.000000 0.500000 La\n0.255490 0.127745 0.250000 La\n0.205644 0.794356 0.051826 La\n0.542287 0.457713 0.250000 La\n0.905806 0.094194 0.656155 Cd\n0.000000 0.199850 0.000000 Cd\n0.634795 0.964185 0.602777 Cd\n0.365205 0.329390 0.397223 Cd\n0.670610 0.634795 0.102777 Cd\n0.600527 0.399473 0.053063 Cd\n0.634795 0.670610 0.897223 Cd\n0.964185 0.634795 0.102777 Cd\n0.201055 0.600527 0.946937 Cd\n0.094194 0.905806 0.343845 Cd\n0.562493 0.124986 0.643495 Cd\n0.811611 0.905806 0.343845 Cd\n0.731601 0.268399 0.750000 Cd\n0.437507 0.875014 0.356505 Cd\n0.329390 0.365205 0.897223 Cd\n0.035815 0.670610 0.897223 Cd\n0.529851 0.764925 0.841446 Cd\n0.800150 0.800150 0.000000 Cd\n0.365205 0.035815 0.397223 Cd\n0.000000 0.199850 0.500000 Cd\n0.917378 0.637519 0.750000 Cd\n0.199850 0.199850 0.500000 Cd\n0.670610 0.035815 0.102777 Cd\n0.600527 0.399473 0.446937 Cd\n0.764925 0.529851 0.341446 Cd\n0.764925 0.529851 0.158554 Cd\n0.964185 0.329390 0.102777 Cd\n0.666667 0.333333 0.594205 Cd\n0.279859 0.917378 0.250000 Cd\n0.470149 0.235075 0.341446 Cd\n0.035815 0.365205 0.602777 Cd\n0.333333 0.666667 0.750000 Cd\n0.720141 0.082622 0.750000 Cd\n0.035815 0.365205 0.897223 Cd\n0.800150 0.000000 0.500000 Cd\n0.600527 0.201055 0.446937 Cd\n0.670610 0.035815 0.397223 Cd\n0.362481 0.082622 0.750000 Cd\n0.917378 0.279859 0.750000 Cd\n1.000000 0.800150 0.000000 Cd\n0.437507 0.562493 0.143495 Cd\n0.124986 0.562493 0.356505 Cd\n0.500000 0.000000 0.500000 Cd\n0.905806 0.811611 0.843845 Cd\n0.094194 0.188389 0.156155 Cd\n0.035815 0.670610 0.602777 Cd\n0.329390 0.365205 0.602777 Cd\n0.562493 0.124986 0.856505 Cd\n0.201055 0.600527 0.553063 Cd\n0.634795 0.670610 0.602777 Cd\n0.437507 0.562493 0.356505 Cd\n0.000000 0.000000 0.250000 Cd\n0.600527 0.201055 0.053063 Cd\n0.798945 0.399473 0.446937 Cd\n0.731601 0.463202 0.750000 Cd\n0.399473 0.798945 0.946937 Cd\n0.666667 0.333333 0.905795 Cd\n0.235075 0.470149 0.841446 Cd\n0.764925 0.235075 0.158554 Cd\n0.279859 0.362481 0.250000 Cd\n0.399473 0.600527 0.553063 Cd\n0.365205 0.035815 0.102777 Cd\n0.764925 0.235075 0.341446 Cd\n0.811611 0.905806 0.156155 Cd\n0.329390 0.964185 0.897223 Cd\n0.875014 0.437507 0.856505 Cd\n0.905806 0.811611 0.656155 Cd\n0.124986 0.562493 0.143495 Cd\n0.964185 0.329390 0.397223 Cd\n0.637519 0.720141 0.250000 Cd\n0.562493 0.437507 0.856505 Cd\n0.470149 0.235075 0.158554 Cd\n0.800150 0.800150 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.188389 0.094194 0.656155 Cd\n0.199850 0.199850 0.000000 Cd\n0.199850 0.000000 0.500000 Cd\n0.082622 0.362481 0.250000 Cd\n0.670610 0.634795 0.397223 Cd\n0.529851 0.764925 0.658554 Cd\n0.798945 0.399473 0.053063 Cd\n0.365205 0.329390 0.102777 Cd\n0.235075 0.764925 0.841446 Cd\n0.666667 0.333333 0.250000 Cd\n0.437507 0.875014 0.143495 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.235075 0.764925 0.658554 Cd\n0.333333 0.666667 0.405795 Cd\n0.199850 0.000000 0.000000 Cd\n0.082622 0.720141 0.250000 Cd\n1.000000 0.800150 0.500000 Cd\n0.634795 0.964185 0.897223 Cd\n0.500000 0.500000 0.500000 Cd\n0.188389 0.094194 0.843845 Cd\n0.536798 0.268399 0.750000 Cd\n0.094194 0.905806 0.156155 Cd\n0.905806 0.094194 0.843845 Cd\n0.562493 0.437507 0.643495 Cd\n0.362481 0.279859 0.750000 Cd\n0.268399 0.731601 0.250000 Cd\n0.964185 0.634795 0.397223 Cd\n0.333333 0.666667 0.094205 Cd\n0.268399 0.536798 0.250000 Cd\n0.800150 0.000000 0.000000 Cd\n0.637519 0.917378 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.875014 0.437507 0.643495 Cd\n0.329390 0.964185 0.602777 Cd\n0.000000 0.500000 0.000000 Cd\n0.094194 0.188389 0.343845 Cd\n0.399473 0.600527 0.946937 Cd\n0.235075 0.470149 0.658554 Cd\n0.720141 0.637519 0.750000 Cd\n0.399473 0.798945 0.553063 Cd\n0.463202 0.731601 0.250000 Cd\n",
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{
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{
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"created_at": "2022-09-04T14:41:33.776610Z",
"structure_string": "In8 Re16 C80 Cl8 O80\n1.0\n13.039371 0.000000 0.000000\n0.000000 10.735103 0.000000\n0.000000 3.163140 25.444352\nIn Re C Cl O\n8 16 80 8 80\ndirect\n0.279855 0.572123 0.111778 In\n0.779855 0.927877 0.388222 In\n0.220145 0.072123 0.611778 In\n0.293916 0.495361 0.266193 In\n0.720145 0.427877 0.888222 In\n0.706084 0.504639 0.733807 In\n0.206084 0.995361 0.766193 In\n0.793916 0.004639 0.233807 In\n0.666708 0.176742 0.931294 Re\n0.833292 0.676742 0.431294 Re\n0.234232 0.249989 0.314801 Re\n0.734232 0.250011 0.185199 Re\n0.789302 0.630643 0.940994 Re\n0.138067 0.190949 0.825545 Re\n0.861933 0.809051 0.174455 Re\n0.265768 0.749989 0.814801 Re\n0.710698 0.130643 0.440994 Re\n0.638067 0.309051 0.674455 Re\n0.289302 0.869357 0.559006 Re\n0.166708 0.323258 0.568706 Re\n0.361933 0.690949 0.325545 Re\n0.210698 0.369357 0.059006 Re\n0.765768 0.750011 0.685199 Re\n0.333292 0.823258 0.068706 Re\n0.153220 0.215699 0.251963 C\n0.026238 0.270409 0.594338 C\n0.645499 0.821266 0.720204 C\n0.685980 0.652116 0.452011 C\n0.314020 0.347884 0.547989 C\n0.659354 0.266579 0.478345 C\n0.341008 0.388875 0.017431 C\n0.239113 0.790700 0.297733 C\n0.973762 0.729591 0.405662 C\n0.473762 0.770409 0.094338 C\n0.198919 0.091884 0.356980 C\n0.479155 0.573924 0.345629 C\n0.854501 0.321266 0.220204 C\n0.592297 0.185606 0.629488 C\n0.180142 0.801964 0.872938 C\n0.215440 0.757170 0.615385 C\n0.297634 0.872506 0.139401 C\n0.702366 0.127494 0.860599 C\n0.123863 0.491569 0.539436 C\n0.352738 0.006869 0.509862 C\n0.739113 0.709300 0.202267 C\n0.354501 0.178734 0.279796 C\n0.202366 0.372506 0.639401 C\n0.260887 0.290700 0.797733 C\n0.840646 0.766579 0.978345 C\n0.346780 0.715699 0.751963 C\n0.658992 0.611125 0.982569 C\n0.841008 0.111125 0.482569 C\n0.801081 0.908116 0.643020 C\n0.680142 0.698036 0.627062 C\n0.526238 0.229591 0.905662 C\n0.411294 0.869560 0.606152 C\n0.814020 0.152116 0.952011 C\n0.520845 0.426076 0.654371 C\n0.437508 0.760576 0.260102 C\n0.715440 0.742830 0.884615 C\n0.062492 0.260576 0.760102 C\n0.319858 0.301964 0.372938 C\n0.724172 0.398279 0.617142 C\n0.145499 0.678734 0.779796 C\n0.142160 0.252019 0.501204 C\n0.088706 0.369560 0.106152 C\n0.357840 0.752019 0.001204 C\n0.647262 0.993131 0.490138 C\n0.907703 0.685606 0.129488 C\n0.301081 0.591884 0.856980 C\n0.159354 0.233421 0.021655 C\n0.846780 0.784301 0.748037 C\n0.852738 0.493131 0.990138 C\n0.876137 0.508431 0.460564 C\n0.407703 0.814394 0.370512 C\n0.760887 0.209300 0.702267 C\n0.698919 0.408116 0.143020 C\n0.115582 0.347059 0.339380 C\n0.185980 0.847884 0.047989 C\n0.653220 0.284301 0.248037 C\n0.562492 0.239424 0.739898 C\n0.784560 0.242830 0.384615 C\n0.092297 0.314394 0.870512 C\n0.857840 0.747981 0.498796 C\n0.275828 0.601721 0.382858 C\n0.284560 0.257170 0.115385 C\n0.020845 0.073924 0.845629 C\n0.376137 0.991569 0.039436 C\n0.642160 0.247981 0.998796 C\n0.588706 0.130440 0.393848 C\n0.979155 0.926076 0.154371 C\n0.158992 0.888875 0.517431 C\n0.819858 0.198036 0.127062 C\n0.623863 0.008431 0.960564 C\n0.937508 0.739424 0.239898 C\n0.147262 0.506869 0.009862 C\n0.615582 0.152941 0.160620 C\n0.224172 0.101721 0.882858 C\n0.340646 0.733421 0.521655 C\n0.775828 0.898279 0.117142 C\n0.384418 0.847059 0.839380 C\n0.884418 0.652941 0.660620 C\n0.797634 0.627494 0.360599 C\n0.911294 0.630440 0.893848 C\n0.085234 0.984934 0.684519 Cl\n0.338670 0.087637 0.694173 Cl\n0.661330 0.912363 0.305827 Cl\n0.838670 0.412363 0.805827 Cl\n0.914766 0.015066 0.315481 Cl\n0.414766 0.484934 0.184519 Cl\n0.161330 0.587637 0.194173 Cl\n0.585234 0.515066 0.815481 Cl\n0.388371 0.088211 0.481618 O\n0.170001 0.850572 0.281170 O\n0.433704 0.884672 0.398965 O\n0.670001 0.649428 0.218830 O\n0.944720 0.242143 0.609013 O\n0.775036 0.596317 0.320529 O\n0.111629 0.588211 0.981618 O\n0.868648 0.165869 0.093244 O\n0.049063 0.405300 0.354196 O\n0.327934 0.194459 0.148291 O\n0.106045 0.194313 0.215849 O\n0.725193 0.952050 0.084605 O\n0.172066 0.694459 0.648291 O\n0.919404 0.366532 0.242298 O\n0.370273 0.652511 0.499530 O\n0.453257 0.494114 0.642796 O\n0.950937 0.594700 0.645804 O\n0.520853 0.199212 0.778206 O\n0.979147 0.699212 0.278206 O\n0.829999 0.149428 0.718830 O\n0.416600 0.400304 0.993657 O\n0.479147 0.800788 0.221794 O\n0.055280 0.757857 0.390987 O\n0.580596 0.866532 0.742298 O\n0.083400 0.900304 0.493657 O\n0.100753 0.860333 0.035913 O\n0.827934 0.305541 0.351709 O\n0.275036 0.903683 0.179471 O\n0.933704 0.615328 0.101035 O\n0.606045 0.305687 0.284151 O\n0.679218 0.501741 0.117176 O\n0.224964 0.403683 0.679471 O\n0.893955 0.805687 0.784151 O\n0.129386 0.210938 0.461945 O\n0.274807 0.047950 0.915395 O\n0.900935 0.408110 0.478517 O\n0.444720 0.257857 0.890987 O\n0.546743 0.505886 0.357204 O\n0.672066 0.805541 0.851709 O\n0.631352 0.665869 0.593244 O\n0.481596 0.870456 0.633492 O\n0.020853 0.300788 0.721794 O\n0.870614 0.789062 0.538055 O\n0.129727 0.152511 0.999530 O\n0.774807 0.452050 0.584605 O\n0.179218 0.998259 0.382824 O\n0.899247 0.139667 0.964087 O\n0.450937 0.905300 0.854196 O\n0.888371 0.411789 0.018382 O\n0.583400 0.599696 0.006343 O\n0.370614 0.710938 0.961945 O\n0.368648 0.334131 0.406756 O\n0.419404 0.133468 0.257702 O\n0.600753 0.639667 0.464087 O\n0.629727 0.347489 0.500470 O\n0.393955 0.694313 0.715849 O\n0.080596 0.633468 0.757702 O\n0.099065 0.591890 0.521483 O\n0.870273 0.847489 0.000470 O\n0.329999 0.350572 0.781170 O\n0.953257 0.005886 0.857204 O\n0.399247 0.360333 0.535913 O\n0.400935 0.091890 0.021483 O\n0.566296 0.115328 0.601035 O\n0.131352 0.834131 0.906756 O\n0.916600 0.099696 0.506343 O\n0.225193 0.547950 0.415395 O\n0.518404 0.129544 0.366508 O\n0.981596 0.629544 0.866508 O\n0.555280 0.742143 0.109013 O\n0.018404 0.370456 0.133492 O\n0.549063 0.094700 0.145804 O\n0.066296 0.384672 0.898965 O\n0.320782 0.498259 0.882824 O\n0.599065 0.908110 0.978517 O\n0.611629 0.911789 0.518382 O\n0.820782 0.001741 0.617176 O\n0.046743 0.994114 0.142796 O\n0.724964 0.096317 0.820529 O\n0.629386 0.289062 0.038055 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"In",
"Re",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-In-O-Re",
"density": 2.9942263065280135,
"density_atomic": 0.05390722496337891,
"volume": 3561.6747129987198,
"volume_molar": 11.171305449484839,
"formula_full": "In8 Re16 C80 Cl8 O80",
"formula_reduced": "InRe2C10ClO10",
"formula_anonymous": "ABC2D10E10",
"energy": -1569.7729440100002,
"energy_per_atom": -8.175900750052085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1509.90094401,
"band_gap": 3.4859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.504000Z",
"spacegroup": 14
}
]
}