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{
"id": "mp-867030",
"created_at": "2022-09-04T14:42:13.123196Z",
"structure_string": "Ca32 Sn40 S112\n1.0\n-14.204139 0.000000 0.000000\n0.000000 0.000000 -15.970372\n0.000000 -21.887334 0.000000\nCa Sn S\n32 40 112\ndirect\n0.412317 0.717293 0.631690 Ca\n0.912317 0.282707 0.868310 Ca\n0.587683 0.782707 0.131690 Ca\n0.087683 0.217293 0.368310 Ca\n0.587683 0.282707 0.368310 Ca\n0.087683 0.717293 0.131690 Ca\n0.412317 0.217293 0.868310 Ca\n0.912317 0.782707 0.631690 Ca\n0.373469 0.799799 0.994487 Ca\n0.873469 0.200201 0.505513 Ca\n0.626531 0.700201 0.494487 Ca\n0.126531 0.299799 0.005513 Ca\n0.626531 0.200201 0.005513 Ca\n0.126531 0.799799 0.494487 Ca\n0.373469 0.299799 0.505513 Ca\n0.873469 0.700201 0.994487 Ca\n0.139113 0.704506 0.810326 Ca\n0.639113 0.295494 0.689674 Ca\n0.860887 0.795494 0.310326 Ca\n0.360887 0.204506 0.189674 Ca\n0.860887 0.295494 0.189674 Ca\n0.360887 0.704506 0.310326 Ca\n0.139113 0.204506 0.689674 Ca\n0.639113 0.795494 0.810326 Ca\n0.109136 0.876224 0.956923 Ca\n0.609136 0.123776 0.543077 Ca\n0.890864 0.623776 0.456923 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Sn\n0.379570 0.064585 0.019327 Sn\n0.879570 0.435415 0.019327 Sn\n0.379570 0.564585 0.480673 Sn\n0.120430 0.064585 0.519327 Sn\n0.620430 0.935415 0.980673 Sn\n0.106562 0.610020 0.645909 Sn\n0.606562 0.389980 0.854091 Sn\n0.893438 0.889980 0.145909 Sn\n0.393438 0.110020 0.354091 Sn\n0.893438 0.389980 0.354091 Sn\n0.393438 0.610020 0.145909 Sn\n0.106562 0.110020 0.854091 Sn\n0.606562 0.889980 0.645909 Sn\n0.532402 0.570923 0.567613 S\n0.032402 0.429077 0.932387 S\n0.467598 0.929077 0.067613 S\n0.967598 0.070923 0.432387 S\n0.467598 0.429077 0.432387 S\n0.967598 0.570923 0.067613 S\n0.532402 0.070923 0.932387 S\n0.032402 0.929077 0.567613 S\n0.485886 0.744116 0.888955 S\n0.985886 0.255884 0.611045 S\n0.514114 0.755884 0.388955 S\n0.014114 0.244116 0.111045 S\n0.514114 0.255884 0.111045 S\n0.014114 0.744116 0.388955 S\n0.485886 0.244116 0.611045 S\n0.985886 0.755884 0.888955 S\n0.543372 0.533787 0.849813 S\n0.043372 0.466213 0.650187 S\n0.456628 0.966213 0.349813 S\n0.956628 0.033787 0.150187 S\n0.456628 0.466213 0.150187 S\n0.956628 0.533787 0.349813 S\n0.543372 0.033787 0.650187 S\n0.043372 0.966213 0.849813 S\n0.490555 0.817124 0.723989 S\n0.990555 0.182876 0.776011 S\n0.509445 0.682876 0.223989 S\n0.009445 0.317124 0.276012 S\n0.509445 0.182876 0.276012 S\n0.009445 0.817124 0.223989 S\n0.490555 0.317124 0.776011 S\n0.990555 0.682876 0.723989 S\n0.299482 0.744664 0.534199 S\n0.799482 0.255336 0.965801 S\n0.700518 0.755336 0.034199 S\n0.200518 0.244664 0.465801 S\n0.700518 0.255336 0.465801 S\n0.200518 0.744664 0.034199 S\n0.299482 0.244664 0.965801 S\n0.799482 0.755336 0.534199 S\n0.250417 0.798591 0.887369 S\n0.750417 0.201409 0.612631 S\n0.749583 0.701409 0.387369 S\n0.249584 0.298591 0.112631 S\n0.749583 0.201409 0.112631 S\n0.249584 0.798591 0.387369 S\n0.250417 0.298591 0.612631 S\n0.750417 0.701409 0.887369 S\n0.332228 0.945466 0.745985 S\n0.832228 0.054534 0.754015 S\n0.667772 0.554534 0.245985 S\n0.167772 0.445466 0.254015 S\n0.667772 0.054534 0.254015 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S\n0.249624 0.019862 0.927205 S\n0.749624 0.980138 0.572795 S\n0.049800 0.805774 0.719884 S\n0.549800 0.194226 0.780116 S\n0.950200 0.694226 0.219884 S\n0.450200 0.305774 0.280116 S\n0.950200 0.194226 0.280116 S\n0.450200 0.805774 0.219884 S\n0.049800 0.305774 0.780116 S\n0.549800 0.694226 0.719884 S\n0.034459 0.677200 0.557186 S\n0.534459 0.322800 0.942814 S\n0.965541 0.822800 0.057186 S\n0.465541 0.177200 0.442814 S\n0.965541 0.322800 0.442814 S\n0.465541 0.677200 0.057186 S\n0.034459 0.177200 0.942814 S\n0.534459 0.822800 0.557186 S\n0.986880 0.624718 0.893361 S\n0.486880 0.375282 0.606639 S\n0.013120 0.875282 0.393361 S\n0.513120 0.124718 0.106639 S\n0.013120 0.375282 0.106639 S\n0.513120 0.624718 0.393361 S\n0.986880 0.124718 0.606639 S\n0.486880 0.875282 0.893361 S\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.2181003501308014,
"density_atomic": 0.03705911226606335,
"volume": 4965.040680925777,
"volume_molar": 16.25009448894635,
"formula_full": "Ca32 Sn40 S112",
"formula_reduced": "Ca4Sn5S14",
"formula_anonymous": "A4B5C14",
"energy": -891.2949703300001,
"energy_per_atom": -4.8439944039673914,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -834.95897033,
"band_gap": 0.8258000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.867000Z",
"spacegroup": 61
},
{
"id": "mp-863386",
"created_at": "2022-09-04T14:44:11.574220Z",
"structure_string": "Li18 Co18 P18 O72\n1.0\n7.482897 -12.960758 0.000000\n7.482897 12.960758 0.000000\n0.000000 0.000000 7.897742\nLi Co P O\n18 18 18 72\ndirect\n0.009836 0.690323 0.497364 Li\n0.339119 0.989052 0.572067 Li\n0.010948 0.350067 0.572067 Li\n0.333333 0.666667 0.663362 Li\n0.000000 0.000000 0.909389 Li\n0.000000 0.000000 0.409389 Li\n0.333333 0.666667 0.162418 Li\n0.309677 0.319513 0.497364 Li\n0.350067 0.339119 0.072067 Li\n0.680487 0.990164 0.497364 Li\n0.319513 0.009836 0.997364 Li\n0.649933 0.660881 0.572067 Li\n0.690323 0.680487 0.997364 Li\n0.666667 0.333333 0.163362 Li\n0.666667 0.333333 0.662418 Li\n0.989052 0.649933 0.072067 Li\n0.660881 0.010948 0.072067 Li\n0.990164 0.309677 0.997364 Li\n0.091132 0.870578 0.812354 Co\n0.113891 0.577478 0.750239 Co\n0.246802 0.798632 0.262254 Co\n0.201368 0.448170 0.262254 Co\n0.463587 0.886109 0.750239 Co\n0.129422 0.220554 0.812354 Co\n0.422522 0.536413 0.750239 Co\n0.220554 0.091132 0.312354 Co\n0.551830 0.753198 0.262254 Co\n0.448170 0.246802 0.762254 Co\n0.779446 0.908868 0.812354 Co\n0.577478 0.463587 0.250239 Co\n0.870578 0.779446 0.312354 Co\n0.536413 0.113891 0.250239 Co\n0.798632 0.551830 0.762254 Co\n0.753198 0.201368 0.762254 Co\n0.886109 0.422522 0.250239 Co\n0.908868 0.129422 0.312354 Co\n0.095110 0.870582 0.209277 P\n0.107495 0.575927 0.359766 P\n0.240365 0.796718 0.861851 P\n0.203282 0.443646 0.861851 P\n0.468432 0.892505 0.359766 P\n0.129418 0.224528 0.209277 P\n0.424073 0.531568 0.359766 P\n0.556354 0.759635 0.861851 P\n0.224528 0.095110 0.709277 P\n0.775472 0.904890 0.209277 P\n0.443646 0.240365 0.361851 P\n0.575927 0.468432 0.859766 P\n0.870582 0.775472 0.709277 P\n0.531568 0.107495 0.859766 P\n0.796718 0.556354 0.361851 P\n0.759635 0.203282 0.361851 P\n0.892505 0.424073 0.859766 P\n0.904890 0.129418 0.709277 P\n0.019148 0.894675 0.307499 O\n0.043275 0.813168 0.042486 O\n0.196280 0.973382 0.168087 O\n0.117801 0.798713 0.321798 O\n0.014189 0.557783 0.249746 O\n0.221012 0.873622 0.756117 O\n0.138703 0.694276 0.897485 O\n0.105051 0.630293 0.526198 O\n0.292423 0.852430 0.030488 O\n0.209512 0.649282 0.263733 O\n0.104732 0.472494 0.401136 O\n0.367761 0.895268 0.401136 O\n0.026618 0.222898 0.168087 O\n0.316056 0.773265 0.761092 O\n0.226735 0.542791 0.761092 O\n0.147570 0.439992 0.030488 O\n0.126378 0.347390 0.756117 O\n0.201287 0.319088 0.321798 O\n0.543594 0.985811 0.249746 O\n0.525243 0.894949 0.526198 O\n0.186832 0.230107 0.042486 O\n0.105325 0.124472 0.307499 O\n0.439771 0.790488 0.263733 O\n0.350718 0.560229 0.263733 O\n0.305724 0.444427 0.897485 O\n0.222898 0.196280 0.668087 O\n0.555573 0.861297 0.897485 O\n0.124472 0.019148 0.807499 O\n0.457209 0.683944 0.761092 O\n0.369707 0.474757 0.526198 O\n0.230107 0.043275 0.542486 O\n0.560008 0.707577 0.030488 O\n0.527506 0.632239 0.401136 O\n0.442217 0.456406 0.249746 O\n0.347390 0.221012 0.256117 O\n0.680912 0.882199 0.321798 O\n0.319088 0.117801 0.821798 O\n0.652610 0.778988 0.756117 O\n0.557783 0.543594 0.749746 O\n0.472494 0.367761 0.901136 O\n0.439992 0.292423 0.530488 O\n0.769893 0.956725 0.042486 O\n0.630293 0.525243 0.026198 O\n0.542791 0.316056 0.261092 O\n0.875528 0.980852 0.307499 O\n0.444427 0.138703 0.397485 O\n0.777102 0.803720 0.168087 O\n0.694276 0.555573 0.397485 O\n0.649282 0.439771 0.763733 O\n0.560229 0.209512 0.763733 O\n0.894675 0.875528 0.807499 O\n0.813168 0.769893 0.542486 O\n0.474757 0.105051 0.026198 O\n0.456406 0.014189 0.749746 O\n0.798713 0.680912 0.821798 O\n0.873622 0.652610 0.256117 O\n0.852430 0.560008 0.530488 O\n0.773265 0.457209 0.261092 O\n0.683944 0.226735 0.261092 O\n0.973382 0.777102 0.668087 O\n0.632239 0.104732 0.901136 O\n0.895268 0.527506 0.901136 O\n0.790488 0.350718 0.763733 O\n0.707577 0.147570 0.530488 O\n0.894949 0.369707 0.026198 O\n0.861297 0.305724 0.397485 O\n0.778988 0.126378 0.256117 O\n0.985811 0.442217 0.749746 O\n0.882199 0.201287 0.821798 O\n0.803720 0.026618 0.668087 O\n0.956725 0.186832 0.542486 O\n0.980852 0.105325 0.807499 O\n",
"nsites": 126,
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"elements": [
"Li",
"Co",
"P",
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],
"chemical_system": "Co-Li-O-P",
"density": 3.13832245773044,
"density_atomic": 0.0822502900597818,
"volume": 1531.909491242155,
"volume_molar": 7.321725863365273,
"formula_full": "Li18 Co18 P18 O72",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -913.71121065,
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"energy_uncorrected": -834.76321065,
"band_gap": 2.8406,
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"total_magnetization": 54.1311211,
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"updated_at": "2021-11-28T01:36:33.723000Z",
"spacegroup": 173
},
{
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"structure_string": "Ba4 Sr28 Co16 Cu16 O80\n1.0\n0.019673 0.011230 11.094985\n11.073435 -0.014004 0.019780\n-5.565595 16.062091 -5.542180\nBa Sr Co Cu O\n4 28 16 16 80\ndirect\n0.307901 0.060313 0.119811 Ba\n0.310042 0.558094 0.118655 Ba\n0.809516 0.059718 0.119715 Ba\n0.057286 0.811854 0.119659 Ba\n0.308411 0.057739 0.612108 Sr\n0.303192 0.557298 0.611604 Sr\n0.808020 0.058506 0.611239 Sr\n0.805003 0.556141 0.111598 Sr\n0.803966 0.559059 0.611979 Sr\n0.193218 0.443917 0.389090 Sr\n0.196075 0.438491 0.885795 Sr\n0.195497 0.942359 0.388921 Sr\n0.192167 0.943430 0.885655 Sr\n0.693219 0.443619 0.388633 Sr\n0.690383 0.442347 0.885348 Sr\n0.696327 0.945432 0.387193 Sr\n0.693466 0.940510 0.886270 Sr\n0.055866 0.304549 0.110069 Sr\n0.056216 0.303365 0.611722 Sr\n0.055696 0.799771 0.611242 Sr\n0.555675 0.307833 0.111797 Sr\n0.560225 0.307182 0.613275 Sr\n0.559241 0.801961 0.111090 Sr\n0.553869 0.806710 0.612971 Sr\n0.446391 0.198465 0.391401 Sr\n0.442958 0.196559 0.885967 Sr\n0.443235 0.698542 0.390890 Sr\n0.444570 0.692358 0.884651 Sr\n0.945791 0.196670 0.390075 Sr\n0.942660 0.193629 0.884496 Sr\n0.946609 0.693032 0.390391 Sr\n0.940545 0.694416 0.885467 Sr\n0.994504 0.996763 0.990543 Co\n0.000975 0.999482 0.500815 Co\n0.995980 0.496278 0.994909 Co\n0.999737 0.498855 0.501577 Co\n0.496942 0.998114 0.995533 Co\n0.501544 0.000587 0.501383 Co\n0.499379 0.498268 0.996089 Co\n0.499923 0.500560 0.500043 Co\n0.248033 0.248186 0.996041 Co\n0.251289 0.251804 0.501707 Co\n0.247069 0.746115 0.992118 Co\n0.249598 0.749768 0.501365 Co\n0.748223 0.249700 0.997543 Co\n0.752520 0.251736 0.501556 Co\n0.746928 0.747124 0.995260 Co\n0.749723 0.750378 0.498933 Co\n0.121255 0.111144 0.257738 Cu\n0.114234 0.098430 0.748064 Cu\n0.110265 0.595623 0.249627 Cu\n0.113250 0.596898 0.748507 Cu\n0.619427 0.104808 0.251225 Cu\n0.613755 0.100245 0.749203 Cu\n0.621232 0.603683 0.254702 Cu\n0.614090 0.600600 0.748659 Cu\n0.365889 0.400330 0.253164 Cu\n0.364086 0.398154 0.746921 Cu\n0.374943 0.899424 0.255159 Cu\n0.364178 0.900269 0.750023 Cu\n0.863536 0.403418 0.250474 Cu\n0.865798 0.400118 0.749990 Cu\n0.865450 0.893022 0.252720 Cu\n0.862276 0.899544 0.746763 Cu\n0.120539 0.114368 0.497594 O\n0.122206 0.127581 0.992909 O\n0.122175 0.622650 0.495357 O\n0.129302 0.630166 0.992303 O\n0.632318 0.131860 0.496693 O\n0.628316 0.132179 0.993891 O\n0.612979 0.620787 0.496794 O\n0.624956 0.625582 0.994199 O\n0.116080 0.379164 0.998617 O\n0.123464 0.376112 0.504379 O\n0.115006 0.881247 0.996939 O\n0.134856 0.868900 0.504793 O\n0.618433 0.383170 0.001232 O\n0.629914 0.377451 0.507062 O\n0.616069 0.879882 0.999705 O\n0.623935 0.884054 0.504132 O\n0.382120 0.119817 0.497193 O\n0.378563 0.115314 0.993101 O\n0.365082 0.630874 0.497394 O\n0.380838 0.614555 0.993652 O\n0.872380 0.122952 0.494693 O\n0.879338 0.115115 0.993275 O\n0.871800 0.618468 0.496906 O\n0.876478 0.612870 0.992818 O\n0.373628 0.370631 0.999481 O\n0.383484 0.387241 0.505912 O\n0.367608 0.866056 0.998621 O\n0.376480 0.878437 0.506284 O\n0.866302 0.367534 0.998976 O\n0.870815 0.371305 0.504218 O\n0.869265 0.871661 0.997810 O\n0.886517 0.883464 0.505505 O\n0.072497 0.093463 0.145721 O\n0.076448 0.083610 0.636565 O\n0.061581 0.571279 0.135271 O\n0.071282 0.581138 0.636253 O\n0.569391 0.087067 0.138164 O\n0.576072 0.085527 0.637308 O\n0.580786 0.585966 0.141999 O\n0.574678 0.587533 0.637442 O\n0.433713 0.413844 0.365324 O\n0.437470 0.414282 0.859408 O\n0.441584 0.912323 0.366203 O\n0.439077 0.916163 0.861976 O\n0.935783 0.414173 0.362136 O\n0.938783 0.415529 0.862041 O\n0.936378 0.909873 0.364791 O\n0.935697 0.914280 0.858998 O\n0.325601 0.313387 0.138827 O\n0.323706 0.302372 0.633924 O\n0.331695 0.812356 0.141891 O\n0.324007 0.801814 0.639005 O\n0.822806 0.314527 0.135838 O\n0.827279 0.302440 0.638600 O\n0.815999 0.802023 0.138600 O\n0.820356 0.804170 0.634206 O\n0.190657 0.203836 0.370266 O\n0.186724 0.193414 0.860258 O\n0.187467 0.696594 0.360072 O\n0.188993 0.695786 0.860373 O\n0.693148 0.200638 0.362246 O\n0.686820 0.196771 0.860977 O\n0.692085 0.700278 0.367604 O\n0.685176 0.694134 0.861330 O\n0.471638 0.048473 0.262924 O\n0.452186 0.051685 0.749043 O\n0.468547 0.546905 0.262099 O\n0.451085 0.550562 0.747335 O\n0.971824 0.036783 0.260762 O\n0.952376 0.050307 0.747624 O\n0.948754 0.557050 0.251935 O\n0.950373 0.553060 0.748547 O\n0.201960 0.446257 0.249892 O\n0.201007 0.444033 0.748534 O\n0.223521 0.970057 0.260347 O\n0.201511 0.945788 0.748315 O\n0.701666 0.445190 0.251247 O\n0.703414 0.449170 0.750003 O\n0.706225 0.951575 0.248688 O\n0.701660 0.947768 0.749518 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.253172044530631,
"density_atomic": 0.07297788596339645,
"volume": 1973.2004853117578,
"volume_molar": 8.252007687672027,
"formula_full": "Ba4 Sr28 Co16 Cu16 O80",
"formula_reduced": "BaSr7Co4(CuO5)4",
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"energy": -915.37167832,
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"band_gap": 0.0,
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"total_magnetization": 52.6673402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.938000Z",
"spacegroup": 1
},
{
"id": "mp-1197795",
"created_at": "2022-09-04T14:48:06.472791Z",
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0.777816 B\n0.850783 0.431894 0.277816 B\n0.649217 0.068106 0.777816 B\n0.350783 0.568106 0.722184 B\n0.149217 0.931894 0.222184 B\n0.250000 0.495918 0.802385 B\n0.250000 0.004082 0.302385 B\n0.750000 0.504082 0.197615 B\n0.750000 0.995918 0.697615 B\n0.107756 0.574972 0.844428 B\n0.392244 0.925028 0.344428 B\n0.607756 0.425028 0.155572 B\n0.892244 0.074972 0.655572 B\n0.892244 0.425028 0.155572 B\n0.607756 0.074972 0.655572 B\n0.392244 0.574972 0.844428 B\n0.107756 0.925028 0.344428 B\n0.250000 0.653964 0.886407 B\n0.250000 0.846036 0.386407 B\n0.750000 0.346036 0.113593 B\n0.750000 0.153964 0.613593 B\n0.250000 0.699297 0.611443 H\n0.250000 0.800703 0.111443 H\n0.750000 0.300703 0.388557 H\n0.750000 0.199297 0.888557 H\n0.250000 0.500542 0.985828 H\n0.250000 0.999458 0.485828 H\n0.750000 0.499458 0.014172 H\n0.750000 0.000542 0.514172 H\n0.061100 0.742480 0.783645 H\n0.438900 0.757520 0.283645 H\n0.561100 0.257520 0.216355 H\n0.938900 0.242480 0.716355 H\n0.938900 0.257520 0.216355 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H\n0.160095 0.170310 0.808763 H\n0.160095 0.329690 0.308763 H\n0.339905 0.170310 0.808763 H\n0.660095 0.670310 0.691237 H\n0.839905 0.829690 0.191237 H\n0.750000 0.650364 0.595065 H\n0.750000 0.849636 0.095065 H\n0.250000 0.349636 0.404935 H\n0.250000 0.150364 0.904935 H\n0.160472 0.958922 0.734146 H\n0.339528 0.541078 0.234146 H\n0.660472 0.041078 0.265854 H\n0.839528 0.458922 0.765854 H\n0.839528 0.041078 0.265854 H\n0.660472 0.458922 0.765854 H\n0.339528 0.958922 0.734146 H\n0.160472 0.541078 0.234146 H\n0.250000 0.862289 0.755995 H\n0.250000 0.637711 0.255995 H\n0.750000 0.137711 0.244005 H\n0.750000 0.362289 0.744005 H\n0.008105 0.640273 0.468318 N\n0.491895 0.859727 0.968318 N\n0.508105 0.359727 0.531682 N\n0.991895 0.140273 0.031682 N\n0.991895 0.359727 0.531682 N\n0.508105 0.140273 0.031682 N\n0.491895 0.640273 0.468318 N\n0.008105 0.859727 0.968318 N\n0.750000 0.794260 0.423149 N\n0.750000 0.705740 0.923149 N\n0.250000 0.205740 0.576851 N\n0.250000 0.294260 0.076851 N\n0.750000 0.690253 0.653487 N\n0.750000 0.809747 0.153487 N\n0.250000 0.309747 0.346513 N\n0.250000 0.190253 0.846513 N\n0.250000 0.920259 0.715209 N\n0.250000 0.579741 0.215209 N\n0.750000 0.079741 0.284791 N\n0.750000 0.420259 0.784791 N\n",
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"elements": [
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],
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"formula_full": "Rb8 B40 H100 N20",
"formula_reduced": "Rb2B10(H5N)5",
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"energy": -841.2801189400001,
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"updated_at": "2021-11-28T01:38:25.702000Z",
"spacegroup": 62
},
{
"id": "mp-1202408",
"created_at": "2022-09-04T14:42:02.875250Z",
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"nsites": 144,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-P",
"density": 1.8337796801593567,
"density_atomic": 0.10590677180795878,
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"formula_full": "Mg4 P12 H64 C12 N4 O48",
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"updated_at": "2021-11-28T01:35:36.016000Z",
"spacegroup": 14
},
{
"id": "mp-1076683",
"created_at": "2022-09-04T14:41:56.551995Z",
"structure_string": "Ba12 Sr20 Co16 Cu16 O80\n1.0\n0.011557 0.011166 11.215141\n11.165494 -0.010398 0.012440\n-5.602968 16.257932 -5.599077\nBa Sr Co Cu O\n12 20 16 16 80\ndirect\n0.307814 0.058212 0.118696 Ba\n0.308788 0.557624 0.118522 Ba\n0.805003 0.058286 0.119194 Ba\n0.808372 0.554912 0.117066 Ba\n0.187698 0.943657 0.381921 Ba\n0.184538 0.938686 0.874841 Ba\n0.686744 0.433858 0.874907 Ba\n0.056186 0.312253 0.117933 Ba\n0.058095 0.810172 0.116879 Ba\n0.557112 0.309408 0.118273 Ba\n0.559166 0.811636 0.118660 Ba\n0.935332 0.687226 0.874937 Ba\n0.303396 0.059493 0.614775 Sr\n0.309594 0.559242 0.614384 Sr\n0.807231 0.058582 0.614325 Sr\n0.801880 0.558788 0.612653 Sr\n0.194470 0.444511 0.390293 Sr\n0.193836 0.439691 0.883221 Sr\n0.694057 0.444403 0.389782 Sr\n0.694597 0.944120 0.389485 Sr\n0.691467 0.942568 0.884544 Sr\n0.052414 0.305441 0.613505 Sr\n0.055561 0.802700 0.612459 Sr\n0.557388 0.305103 0.612824 Sr\n0.555349 0.802505 0.612481 Sr\n0.442865 0.195462 0.389210 Sr\n0.440402 0.191884 0.884088 Sr\n0.445204 0.695806 0.390196 Sr\n0.445207 0.693351 0.883548 Sr\n0.943342 0.195384 0.390087 Sr\n0.942030 0.193042 0.884540 Sr\n0.942442 0.693353 0.389837 Sr\n0.991494 0.997857 0.992174 Co\n0.999999 0.000792 0.504787 Co\n0.991642 0.490076 0.988041 Co\n0.002042 0.500193 0.502795 Co\n0.494070 0.994486 0.985461 Co\n0.502224 0.002321 0.504854 Co\n0.494405 0.492715 0.989062 Co\n0.500741 0.499813 0.501681 Co\n0.243104 0.245468 0.988474 Co\n0.251787 0.254408 0.505804 Co\n0.247814 0.743894 0.989788 Co\n0.252662 0.751155 0.503662 Co\n0.742764 0.242072 0.989171 Co\n0.751112 0.250982 0.502026 Co\n0.743311 0.745419 0.990199 Co\n0.750551 0.752419 0.502618 Co\n0.118840 0.111310 0.253922 Cu\n0.111980 0.102939 0.746128 Cu\n0.121327 0.603408 0.257263 Cu\n0.118895 0.594388 0.745917 Cu\n0.622716 0.110875 0.258442 Cu\n0.612321 0.094296 0.747834 Cu\n0.620913 0.607341 0.256825 Cu\n0.611186 0.602661 0.746256 Cu\n0.371558 0.399104 0.256855 Cu\n0.361094 0.397467 0.747592 Cu\n0.374322 0.898238 0.254470 Cu\n0.367368 0.899540 0.746161 Cu\n0.870262 0.398203 0.256576 Cu\n0.867873 0.391936 0.744032 Cu\n0.868924 0.897276 0.255876 Cu\n0.858118 0.903722 0.747714 Cu\n0.130887 0.136303 0.499107 O\n0.126755 0.136143 0.993117 O\n0.132349 0.632230 0.497389 O\n0.133419 0.630992 0.992497 O\n0.630423 0.132686 0.495684 O\n0.620844 0.123698 0.991607 O\n0.631919 0.632622 0.496250 O\n0.630053 0.629738 0.992920 O\n0.115056 0.383369 0.995802 O\n0.119816 0.385837 0.506248 O\n0.111192 0.885777 0.997438 O\n0.117610 0.885300 0.508090 O\n0.611188 0.377561 0.995732 O\n0.619893 0.386092 0.506496 O\n0.610885 0.880450 0.997104 O\n0.619179 0.886610 0.506797 O\n0.384367 0.116414 0.498995 O\n0.377250 0.111124 0.991105 O\n0.382226 0.613402 0.495894 O\n0.382211 0.611597 0.992204 O\n0.879826 0.113056 0.495658 O\n0.875513 0.113694 0.994401 O\n0.882284 0.613022 0.496856 O\n0.882216 0.611734 0.992916 O\n0.362429 0.364720 0.996733 O\n0.369508 0.370400 0.506136 O\n0.364009 0.863934 0.995411 O\n0.370179 0.870857 0.507897 O\n0.869388 0.365939 0.996063 O\n0.869994 0.370974 0.507061 O\n0.860397 0.866290 0.997875 O\n0.869116 0.870359 0.507311 O\n0.065237 0.082907 0.141304 O\n0.067090 0.089924 0.635032 O\n0.074197 0.582846 0.146203 O\n0.080420 0.588695 0.637021 O\n0.572142 0.083786 0.147057 O\n0.576577 0.089596 0.638507 O\n0.572740 0.580794 0.144665 O\n0.569584 0.588101 0.635002 O\n0.442424 0.410443 0.366602 O\n0.428262 0.411297 0.859618 O\n0.441221 0.908989 0.363950 O\n0.436047 0.914771 0.858672 O\n0.941453 0.409432 0.366194 O\n0.938246 0.410947 0.856723 O\n0.930228 0.906688 0.365552 O\n0.925705 0.926407 0.861276 O\n0.321815 0.314288 0.144628 O\n0.325578 0.301688 0.636363 O\n0.324628 0.811768 0.142212 O\n0.328411 0.796810 0.635755 O\n0.819679 0.313143 0.144336 O\n0.821521 0.293004 0.633308 O\n0.822347 0.812216 0.143641 O\n0.824357 0.801069 0.637802 O\n0.190328 0.205301 0.364552 O\n0.185630 0.195547 0.859220 O\n0.192922 0.696215 0.367969 O\n0.191575 0.684929 0.858334 O\n0.693032 0.207873 0.368236 O\n0.685351 0.182552 0.860311 O\n0.690763 0.705492 0.366932 O\n0.676593 0.697078 0.859621 O\n0.474094 0.045097 0.262537 O\n0.450444 0.054251 0.748211 O\n0.471558 0.543813 0.262541 O\n0.451187 0.548831 0.748647 O\n0.975939 0.039135 0.263756 O\n0.950989 0.053270 0.749198 O\n0.969728 0.543151 0.261402 O\n0.958370 0.531105 0.735954 O\n0.220365 0.463692 0.261762 O\n0.199900 0.439161 0.746502 O\n0.228030 0.979495 0.251582 O\n0.207180 0.959353 0.736441 O\n0.721189 0.468066 0.262359 O\n0.712867 0.464029 0.738690 O\n0.721834 0.971565 0.262004 O\n0.694841 0.940332 0.746492 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
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"density_atomic": 0.07073030017616422,
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"formula_full": "Ba12 Sr20 Co16 Cu16 O80",
"formula_reduced": "Ba3Sr5Co4(CuO5)4",
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"energy": -914.83442389,
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"updated_at": "2021-11-28T01:35:39.577000Z",
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},
{
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