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{
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{
"id": "mp-1244936",
"created_at": "2022-09-04T14:48:22.708237Z",
"structure_string": "Zn50 S50\n1.0\n13.744340 0.355981 -0.419891\n0.359045 13.519454 -0.155186\n-0.427064 -0.182685 12.717733\nZn S\n50 50\ndirect\n0.225868 0.889402 0.603032 Zn\n0.417035 0.569881 0.520775 Zn\n0.888567 0.036955 0.885777 Zn\n0.647683 0.478359 0.340298 Zn\n0.258513 0.725443 0.505399 Zn\n0.467205 0.012683 0.377304 Zn\n0.810646 0.663814 0.316375 Zn\n0.259593 0.116610 0.236263 Zn\n0.634500 0.487929 0.998266 Zn\n0.790339 0.847570 0.105256 Zn\n0.825563 0.400004 0.735143 Zn\n0.536914 0.880343 0.881481 Zn\n0.120010 0.063435 0.469300 Zn\n0.724201 0.156485 0.740842 Zn\n0.618809 0.044459 0.512427 Zn\n0.584031 0.758345 0.089303 Zn\n0.094350 0.877642 0.787884 Zn\n0.949025 0.031675 0.649513 Zn\n0.326634 0.184929 0.937059 Zn\n0.204936 0.499305 0.060649 Zn\n0.343660 0.012616 0.861185 Zn\n0.183241 0.076771 0.941568 Zn\n0.635076 0.283459 0.610245 Zn\n0.373196 0.765699 0.668266 Zn\n0.520762 0.413940 0.523756 Zn\n0.073171 0.659729 0.889409 Zn\n0.476869 0.267778 0.888213 Zn\n0.830225 0.335636 0.230377 Zn\n0.889496 0.212231 0.638786 Zn\n0.328004 0.289023 0.770323 Zn\n0.735571 0.598982 0.573301 Zn\n0.572813 0.947549 0.653504 Zn\n0.846596 0.140355 0.161316 Zn\n0.503726 0.235159 0.229092 Zn\n0.572576 0.447275 0.722577 Zn\n0.387479 0.697834 0.994208 Zn\n0.696223 0.157708 0.344705 Zn\n0.337502 0.399506 0.528222 Zn\n0.306787 0.545588 0.788839 Zn\n0.891183 0.120243 0.468925 Zn\n0.743013 0.649112 0.890021 Zn\n0.617538 0.911515 0.349180 Zn\n0.427443 0.509686 0.189508 Zn\n0.988222 0.609318 0.502576 Zn\n0.147105 0.511413 0.357695 Zn\n0.065167 0.327057 0.188491 Zn\n0.035193 0.952610 0.097247 Zn\n0.922196 0.456010 0.018610 Zn\n0.087420 0.403510 0.616310 Zn\n0.544883 0.134356 0.684487 Zn\n0.442289 0.851769 0.022755 S\n0.607591 0.359503 0.884350 S\n0.217617 0.987991 0.346762 S\n0.855608 0.243920 0.815725 S\n0.266852 0.377041 0.352666 S\n0.131650 0.082902 0.106827 S\n0.045824 0.790256 0.179655 S\n0.783947 0.555393 0.034933 S\n0.799519 -0.005283 0.735150 S\n0.979939 0.473219 0.737461 S\n0.027226 0.787299 0.012703 S\n0.535328 0.805137 0.716029 S\n0.047375 0.039621 0.828946 S\n0.521239 0.598621 0.069759 S\n0.840565 0.694107 0.498374 S\n0.927006 0.296918 0.085062 S\n0.502389 0.064553 0.853817 S\n0.037375 0.487883 0.894526 S\n0.441962 0.591089 0.715879 S\n0.352074 0.418233 0.036214 S\n0.377495 0.686374 0.385163 S\n0.720558 0.546537 0.743452 S\n0.328396 0.973573 0.468025 S\n0.904349 0.786157 0.231856 S\n0.424852 0.087031 0.217971 S\n0.061664 0.932594 0.552366 S\n0.309155 0.617295 0.254212 S\n0.563655 0.199923 0.445950 S\n0.800042 0.489576 0.301778 S\n0.023691 0.738534 0.743116 S\n0.694371 0.803240 0.953953 S\n0.244812 0.419396 0.685392 S\n0.260571 0.153560 0.664978 S\n0.930656 0.190211 0.317563 S\n0.144798 0.207390 0.571992 S\n0.174727 0.259678 0.312472 S\n0.592342 0.572820 0.478840 S\n0.681549 0.788231 0.242700 S\n0.786123 0.337253 0.562324 S\n0.271651 0.877709 0.787316 S\n0.364301 0.273869 0.091929 S\n0.119668 0.670716 0.425868 S\n0.078194 0.497455 0.161657 S\n0.248376 0.621248 0.936929 S\n0.692818 0.225364 0.183769 S\n0.762491 0.013830 0.421349 S\n0.511538 0.395357 0.295851 S\n0.018878 0.443170 0.458218 S\n0.391255 0.209090 0.605388 S\n0.868084 0.999569 0.060654 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4310130417864126,
"density_atomic": 0.04239498429155241,
"volume": 2358.769596712079,
"volume_molar": 14.204842531808573,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -331.82151107,
"energy_per_atom": -3.3182151106999997,
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"band_gap": 1.2384,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.313000Z",
"spacegroup": 1
},
{
"id": "mp-1245122",
"created_at": "2022-09-04T14:48:27.085477Z",
"structure_string": "Zn50 S50\n1.0\n12.730745 0.127760 0.158478\n0.142963 13.291043 -0.625080\n0.140836 -0.659159 13.926264\nZn S\n50 50\ndirect\n0.328141 0.708752 0.206978 Zn\n0.388513 0.409728 0.481451 Zn\n0.934369 0.912290 0.733378 Zn\n0.621943 0.158444 0.072305 Zn\n0.282255 0.015606 0.424177 Zn\n0.598980 0.949174 0.948368 Zn\n0.770053 0.176124 0.360548 Zn\n0.075090 0.172886 0.312345 Zn\n0.767928 0.464953 0.753362 Zn\n0.814308 0.924948 0.205595 Zn\n0.498677 0.238527 0.868620 Zn\n0.720134 0.667371 0.927030 Zn\n0.200013 0.392542 0.660695 Zn\n0.840552 0.974831 0.977019 Zn\n0.721105 0.765267 0.729441 Zn\n0.715230 0.449618 0.075275 Zn\n0.484286 0.564549 0.015096 Zn\n0.066920 0.098107 0.782391 Zn\n0.206635 0.159297 0.979403 Zn\n0.994198 0.668592 0.835157 Zn\n0.290399 0.928504 0.032024 Zn\n0.171365 0.880720 0.883952 Zn\n0.621517 0.295717 0.574002 Zn\n0.271562 0.823923 0.565947 Zn\n0.901309 0.774926 0.490081 Zn\n0.105718 0.848449 0.051374 Zn\n0.573647 0.416899 0.873043 Zn\n0.964920 0.170102 0.599925 Zn\n0.767218 0.174416 0.799431 Zn\n0.493544 0.336026 0.719824 Zn\n0.781374 0.507325 0.511286 Zn\n0.333890 0.140990 0.733686 Zn\n0.009123 0.118026 0.151891 Zn\n0.439676 0.153493 0.104293 Zn\n0.325494 0.648748 0.736372 Zn\n0.366465 0.740145 0.888696 Zn\n0.716199 0.011635 0.556619 Zn\n0.267060 0.598694 0.415733 Zn\n0.165567 0.586534 0.000047 Zn\n0.206934 0.030691 0.265129 Zn\n0.918963 0.629899 0.132888 Zn\n0.604761 0.904192 0.391102 Zn\n0.273760 0.389520 0.876812 Zn\n0.148866 0.778082 0.323299 Zn\n0.043621 0.599131 0.594199 Zn\n0.895608 0.381433 0.291975 Zn\n0.984198 0.378463 0.806845 Zn\n0.035786 0.368677 0.071646 Zn\n0.423366 0.217048 0.591201 Zn\n0.460090 0.693670 0.443465 Zn\n0.451295 0.863839 0.982339 S\n0.847419 0.222471 0.213256 S\n0.922698 0.603502 0.479508 S\n0.224478 0.044998 0.837325 S\n0.194335 0.613447 0.272094 S\n0.900551 0.054779 0.839541 S\n0.210604 0.860209 0.187379 S\n0.870623 0.766636 0.261528 S\n0.532048 0.972633 0.539150 S\n0.077824 0.251524 0.713662 S\n0.023936 0.693253 0.006318 S\n0.735439 0.840470 0.886846 S\n0.066059 0.801642 0.764594 S\n0.545431 0.406911 0.040899 S\n0.827231 0.627394 0.781780 S\n0.981244 0.480831 0.191185 S\n0.960855 0.955418 0.098205 S\n0.724850 0.290326 0.137295 S\n0.443298 0.730189 0.610452 S\n0.108127 0.434873 0.935943 S\n0.583962 0.739503 0.330800 S\n0.812551 0.348191 0.855119 S\n0.274127 0.088651 0.116242 S\n0.977288 0.841555 0.358357 S\n0.343968 0.269393 0.958141 S\n0.213854 -0.000468 0.590853 S\n0.505311 0.738890 0.199677 S\n0.640274 0.302556 0.398927 S\n0.434333 0.522888 0.387012 S\n0.061016 0.508742 0.722003 S\n0.751648 0.614306 0.077359 S\n0.623306 0.118122 0.890379 S\n0.599279 0.781468 0.611365 S\n0.047810 0.003000 0.602923 S\n0.905236 0.253704 0.473999 S\n0.024055 0.325638 0.400495 S\n0.814431 0.871103 0.612460 S\n0.701330 0.998562 0.092973 S\n0.272535 0.302314 0.522912 S\n0.215457 0.653310 0.576292 S\n0.564029 0.594296 0.868177 S\n0.311514 0.825646 0.404143 S\n0.765032 0.166314 0.628153 S\n0.324564 0.646337 0.034304 S\n0.725864 0.429613 0.365040 S\n0.749956 0.003259 0.366356 S\n0.454103 0.087861 0.465770 S\n0.667142 0.463832 0.623854 S\n0.344914 0.456993 0.747121 S\n0.035025 0.206060 0.018499 S\n",
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"elements": [
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],
"chemical_system": "S-Zn",
"density": 3.4429827470070293,
"density_atomic": 0.04254288680857062,
"volume": 2350.5692138375093,
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"formula_full": "Zn50 S50",
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"updated_at": "2021-11-28T01:39:35.413000Z",
"spacegroup": 1
},
{
"id": "mp-1245035",
"created_at": "2022-09-04T14:41:48.043761Z",
"structure_string": "Zn50 S50\n1.0\n13.222777 0.257808 -0.865388\n0.232372 13.073184 -0.569484\n-0.818909 -0.569021 14.090419\nZn S\n50 50\ndirect\n0.380810 0.855027 0.474320 Zn\n0.402805 0.590738 0.447920 Zn\n0.014478 0.939825 0.811879 Zn\n0.589440 0.441947 0.281933 Zn\n0.209789 0.860840 0.536135 Zn\n0.495874 0.005313 0.304188 Zn\n0.787061 0.844001 0.299928 Zn\n0.295884 0.179837 0.235876 Zn\n0.468079 0.539660 0.963822 Zn\n0.879744 0.723820 0.119120 Zn\n0.725184 0.371669 0.789250 Zn\n0.484861 0.979613 0.906340 Zn\n0.261078 0.154654 0.624074 Zn\n0.641625 0.136820 0.860327 Zn\n0.784381 0.889691 0.749008 Zn\n0.670707 0.607983 0.120748 Zn\n0.190715 0.665406 0.761344 Zn\n0.999632 0.030225 0.658247 Zn\n0.253202 0.224563 0.960682 Zn\n0.007560 0.382227 0.923868 Zn\n0.290264 0.981459 0.974472 Zn\n0.173243 0.996334 0.751487 Zn\n0.584364 0.445936 0.560885 Zn\n0.379379 0.814922 0.660503 Zn\n0.691369 0.579134 0.491452 Zn\n0.115067 0.759053 0.987441 Zn\n0.531257 0.286361 0.982422 Zn\n0.839055 0.311308 0.277853 Zn\n0.040710 0.338667 0.601518 Zn\n0.483209 0.323116 0.664631 Zn\n0.650420 0.617330 0.660796 Zn\n0.569602 0.953209 0.634158 Zn\n0.918725 0.067257 0.225773 Zn\n0.472828 0.229616 0.139192 Zn\n0.431909 0.506488 0.657252 Zn\n0.410203 0.715780 0.955783 Zn\n0.768063 0.142943 0.625188 Zn\n0.238103 0.556230 0.334002 Zn\n0.221666 0.482643 0.854124 Zn\n0.887796 0.043937 0.417318 Zn\n0.818981 0.608969 0.891220 Zn\n0.620390 0.889280 0.481365 Zn\n0.400836 0.413586 0.115118 Zn\n0.916051 0.543567 0.316711 Zn\n0.237243 0.597831 0.521948 Zn\n0.144290 0.364907 0.183939 Zn\n0.958441 0.936350 0.028005 Zn\n0.856767 0.328134 0.053477 Zn\n0.818166 0.386743 0.513753 Zn\n0.373276 0.285217 0.414216 Zn\n0.431677 0.878077 0.017258 S\n0.684240 0.366640 0.073147 S\n0.073605 0.641960 0.347352 S\n0.077230 0.247434 0.792372 S\n0.257131 0.497363 0.180663 S\n0.125926 0.931899 0.955469 S\n0.028188 0.795734 0.115705 S\n0.800248 0.671835 0.247163 S\n0.707463 0.049491 0.737814 S\n0.960153 0.213521 0.681095 S\n0.897916 0.840074 0.869849 S\n0.507484 0.892394 0.762398 S\n0.212818 0.819017 0.702849 S\n0.522910 0.555609 0.168207 S\n0.779776 0.737749 0.648607 S\n0.950563 0.402809 0.195481 S\n0.582479 0.105454 0.996623 S\n0.855425 0.298827 0.890595 S\n0.472277 0.665344 0.611199 S\n0.108360 0.285803 0.027371 S\n0.486046 0.724644 0.388669 S\n0.678881 0.542572 0.802473 S\n0.352930 0.911878 0.304264 S\n0.941156 0.918191 0.309308 S\n0.325163 0.126433 0.086093 S\n0.146053 0.031416 0.567032 S\n0.413030 0.767310 0.256263 S\n0.473792 0.178800 0.302440 S\n0.757072 0.469693 0.370898 S\n0.056114 0.533164 0.777744 S\n0.739854 0.698053 0.010768 S\n0.184621 0.298042 0.709008 S\n0.301265 0.091157 0.840573 S\n0.932024 0.191669 0.358959 S\n0.401655 0.199246 0.559519 S\n0.203919 0.279530 0.330510 S\n0.746396 0.749567 0.499737 S\n0.661308 0.956965 0.343659 S\n0.717684 0.311455 0.609423 S\n0.258452 0.523533 0.669146 S\n0.345917 0.386248 0.939119 S\n0.098294 0.710984 0.490011 S\n0.993261 0.562883 0.909704 S\n0.240804 0.658804 0.926860 S\n0.667435 0.295018 0.196877 S\n0.846981 0.001808 0.557745 S\n0.483840 0.427551 0.408732 S\n0.970113 0.457581 0.515613 S\n0.571347 0.293495 0.815609 S\n0.884140 0.088489 0.072444 S\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:35:26.563000Z",
"spacegroup": 1
},
{
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"id": "mp-1193115",
"created_at": "2022-09-04T14:44:03.199101Z",
"structure_string": "Yb8 Zn4 S16\n1.0\n6.297907 0.000000 0.000000\n0.000000 8.066472 0.000000\n0.000000 0.000000 13.774496\nYb Zn S\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.005682 0.750000 0.267405 Yb\n0.494318 0.750000 0.767405 Yb\n0.994318 0.250000 0.732595 Yb\n0.505682 0.250000 0.232595 Yb\n0.596575 0.750000 0.093227 Zn\n0.903425 0.750000 0.593227 Zn\n0.403425 0.250000 0.906773 Zn\n0.096575 0.250000 0.406773 Zn\n0.234797 0.750000 0.092302 S\n0.265203 0.750000 0.592302 S\n0.765203 0.250000 0.907698 S\n0.734797 0.250000 0.407698 S\n0.759551 0.750000 0.433885 S\n0.740449 0.750000 0.933885 S\n0.240449 0.250000 0.566115 S\n0.259551 0.250000 0.066115 S\n0.750295 0.518866 0.167474 S\n0.749705 0.981134 0.667474 S\n0.249705 0.018866 0.832526 S\n0.250295 0.481134 0.332526 S\n0.249705 0.481134 0.832526 S\n0.250295 0.018866 0.332526 S\n0.750295 0.981134 0.167474 S\n0.749705 0.518866 0.667474 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"S"
],
"chemical_system": "S-Yb-Zn",
"density": 5.12324758580426,
"density_atomic": 0.04001312218178056,
"volume": 699.7704371279835,
"volume_molar": 15.050414543112312,
"formula_full": "Yb8 Zn4 S16",
"formula_reduced": "Yb2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -122.75361422,
"energy_per_atom": -4.384057650714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.70561422,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.1624968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.557000Z",
"spacegroup": 62
}
]
}