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{
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"nelements": 5,
"elements": [
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"Na",
"V",
"S",
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],
"chemical_system": "K-Na-O-S-V",
"density": 2.5454418693217153,
"density_atomic": 0.0662867330335388,
"volume": 2836.163307443112,
"volume_molar": 9.084986519026371,
"formula_full": "K24 Na8 V8 S28 O120",
"formula_reduced": "K6Na2V2S7O30",
"formula_anonymous": "A2B2C6D7E30",
"energy": -1227.31755973,
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"is_stable": null,
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"energy_uncorrected": -1131.27755973,
"band_gap": 1.56,
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"updated_at": "2021-11-28T01:37:41.158000Z",
"spacegroup": 96
},
{
"id": "mp-1097396",
"created_at": "2022-09-04T14:45:59.802166Z",
"structure_string": "Y2 Ga1 Pb1\n1.0\n-5.696480 9.229179 13.484509\n5.696480 -9.229179 13.484509\n5.696480 9.229179 -13.484509\nY Ga Pb\n2 1 1\ndirect\n0.000000 0.249157 0.249157 Y\n0.000000 0.750843 0.750843 Y\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Pb\n",
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"elements": [
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"chemical_system": "Ga-Pb-Y",
"density": 0.2662823727960964,
"density_atomic": 0.0014105718621772684,
"volume": 2835.729328831114,
"volume_molar": 426.92902938703236,
"formula_full": "Y2 Ga1 Pb1",
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"updated_at": "2021-11-28T01:37:19.799000Z",
"spacegroup": 71
},
{
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"created_at": "2022-09-04T14:41:50.028718Z",
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"structure_string": "Cu16 C24 Br40 N8\n1.0\n14.751706 0.000000 0.000000\n0.000000 9.908410 0.000000\n0.000000 4.360154 19.381454\nCu C Br N\n16 24 40 8\ndirect\n0.784641 0.897890 0.097677 Cu\n0.284641 0.602110 0.402323 Cu\n0.215359 0.102110 0.902323 Cu\n0.715359 0.397890 0.597677 Cu\n0.987975 0.193856 0.053742 Cu\n0.487975 0.306144 0.446258 Cu\n0.012025 0.806144 0.946258 Cu\n0.512025 0.693856 0.553742 Cu\n0.148404 0.444550 0.992116 Cu\n0.648404 0.055450 0.507884 Cu\n0.851596 0.555450 0.007884 Cu\n0.351596 0.944550 0.492116 Cu\n0.306386 0.739529 0.921231 Cu\n0.806386 0.760471 0.578769 Cu\n0.693614 0.260471 0.078769 Cu\n0.193614 0.239529 0.421231 Cu\n0.625499 0.024367 0.851616 C\n0.125499 0.475633 0.648384 C\n0.374501 0.975633 0.148384 C\n0.874501 0.524367 0.351616 C\n0.640414 0.121671 0.803141 C\n0.140414 0.378329 0.696859 C\n0.359586 0.878329 0.196859 C\n0.859586 0.621671 0.303141 C\n0.616324 0.783875 0.919491 C\n0.116324 0.716125 0.580509 C\n0.383676 0.216125 0.080509 C\n0.883676 0.283875 0.419491 C\n0.615041 0.430601 0.181372 C\n0.115041 0.069399 0.318628 C\n0.384959 0.569399 0.818628 C\n0.884959 0.930601 0.681372 C\n0.563499 0.571179 0.261800 C\n0.063499 0.928821 0.238200 C\n0.436501 0.428821 0.738200 C\n0.936501 0.071179 0.761800 C\n0.639706 0.352469 0.143252 C\n0.139706 0.147531 0.356748 C\n0.360294 0.647531 0.856748 C\n0.860294 0.852469 0.643252 C\n0.735434 0.703064 0.063530 Br\n0.235434 0.796936 0.436470 Br\n0.264566 0.296936 0.936470 Br\n0.764566 0.203064 0.563530 Br\n0.822687 0.675611 0.214179 Br\n0.322687 0.824389 0.285821 Br\n0.177313 0.324389 0.785821 Br\n0.677313 0.175611 0.714179 Br\n0.882935 0.041730 0.016137 Br\n0.382935 0.458270 0.483863 Br\n0.117065 0.958270 0.983863 Br\n0.617065 0.541730 0.516137 Br\n0.006020 0.928273 0.158345 Br\n0.506020 0.571727 0.341655 Br\n0.993980 0.071727 0.841655 Br\n0.493980 0.428273 0.658345 Br\n0.014750 0.362662 0.943415 Br\n0.514750 0.137338 0.556585 Br\n0.985250 0.637338 0.056585 Br\n0.485250 0.862662 0.443415 Br\n0.115077 0.281613 0.105993 Br\n0.615077 0.218387 0.394007 Br\n0.884923 0.718387 0.894007 Br\n0.384923 0.781613 0.605993 Br\n0.145900 0.668548 0.891389 Br\n0.645900 0.831452 0.608611 Br\n0.854100 0.331452 0.108611 Br\n0.354100 0.168548 0.391389 Br\n0.269543 0.563888 0.034313 Br\n0.769543 0.936112 0.465687 Br\n0.730457 0.436112 0.965687 Br\n0.230457 0.063888 0.534313 Br\n0.285283 0.974030 0.832679 Br\n0.785283 0.525970 0.667321 Br\n0.714717 0.025970 0.167321 Br\n0.214717 0.474030 0.332679 Br\n0.401448 0.823148 0.999789 Br\n0.901448 0.676852 0.500211 Br\n0.598552 0.176852 0.000211 Br\n0.098552 0.323148 0.499789 Br\n0.617696 0.905217 0.894250 N\n0.117696 0.594783 0.605750 N\n0.382304 0.094783 0.105750 N\n0.882304 0.405217 0.394250 N\n0.587769 0.502169 0.223191 N\n0.087769 0.997831 0.276809 N\n0.412231 0.497831 0.776809 N\n0.912231 0.002169 0.723191 N\n",
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"structure_string": "Te16 Pd8 Br48\n1.0\n9.325959 0.000000 0.000000\n0.000000 17.112178 0.000000\n0.000000 8.795925 17.749418\nTe Pd Br\n16 8 48\ndirect\n0.653440 0.481882 0.640736 Te\n0.710122 0.660638 0.450222 Te\n0.210122 0.339362 0.049778 Te\n0.289878 0.339362 0.549778 Te\n0.789878 0.660638 0.950222 Te\n0.137418 0.868658 0.644356 Te\n0.153440 0.518118 0.859264 Te\n0.221273 0.892484 0.453504 Te\n0.346560 0.518118 0.359264 Te\n0.778727 0.107516 0.546496 Te\n0.846560 0.481882 0.140736 Te\n0.862582 0.131342 0.355644 Te\n0.278727 0.892484 0.953504 Te\n0.721273 0.107516 0.046496 Te\n0.637418 0.131342 0.855644 Te\n0.362582 0.868658 0.144356 Te\n0.835792 0.497217 0.006392 Pd\n0.163423 0.994229 0.512381 Pd\n0.336577 0.994229 0.012381 Pd\n0.164208 0.502783 0.993608 Pd\n0.663423 0.005771 0.987619 Pd\n0.335792 0.502783 0.493608 Pd\n0.664208 0.497217 0.506392 Pd\n0.836577 0.005771 0.487619 Pd\n0.515442 0.134649 0.508697 Br\n0.664627 0.271453 0.873564 Br\n0.105577 0.063002 0.601445 Br\n0.820735 0.638768 0.126372 Br\n0.121204 0.665668 0.906484 Br\n0.894423 0.936998 0.398555 Br\n0.395858 0.863737 0.690450 Br\n0.335373 0.728547 0.126436 Br\n0.179265 0.361232 0.873628 Br\n0.175468 0.136340 0.395291 Br\n0.679265 0.638768 0.626372 Br\n0.878796 0.334332 0.093516 Br\n0.742285 0.723571 0.308722 Br\n0.417757 0.557248 0.821976 Br\n0.104142 0.863737 0.190450 Br\n0.336679 0.518830 0.613533 Br\n0.776454 0.018651 0.184785 Br\n0.320735 0.361232 0.373628 Br\n0.836679 0.481170 0.886467 Br\n0.324532 0.136340 0.895291 Br\n0.164627 0.728547 0.626436 Br\n0.484558 0.865351 0.491303 Br\n0.276454 0.981349 0.315215 Br\n0.604142 0.136263 0.309550 Br\n0.757715 0.723571 0.808722 Br\n0.663321 0.481170 0.386467 Br\n0.978575 0.655162 0.476008 Br\n0.824532 0.863660 0.604709 Br\n0.895858 0.136263 0.809550 Br\n0.521425 0.655162 0.976008 Br\n0.378796 0.665668 0.406484 Br\n0.723546 0.018651 0.684785 Br\n0.223546 0.981349 0.815215 Br\n0.835373 0.271453 0.373564 Br\n0.478575 0.344838 0.023992 Br\n0.082243 0.557248 0.321976 Br\n0.917757 0.442752 0.678024 Br\n0.242285 0.276429 0.191278 Br\n0.605577 0.936998 0.898555 Br\n0.163321 0.518830 0.113533 Br\n0.621204 0.334332 0.593516 Br\n0.675468 0.863660 0.104709 Br\n0.257715 0.276429 0.691278 Br\n0.015442 0.865351 0.991303 Br\n0.394423 0.063002 0.101445 Br\n0.582243 0.442752 0.178024 Br\n0.021425 0.344838 0.523992 Br\n0.984558 0.134649 0.008697 Br\n",
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},
{
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C\n0.598528 0.071022 0.151558 C\n0.402000 0.717331 0.747850 C\n0.598000 0.282669 0.252150 C\n0.356387 0.609400 0.591241 C\n0.643613 0.390600 0.408759 C\n0.430380 0.764673 0.487532 C\n0.569620 0.235327 0.512468 C\n0.649354 0.595965 0.510269 C\n0.350646 0.404035 0.489731 C\n",
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{
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"structure_string": "Fe2 Bi2 O6\n1.0\n11.516842 12.585135 0.000000\n-11.516842 12.585135 0.000000\n0.000000 4.463521 9.770188\nFe Bi O\n2 2 6\ndirect\n0.544955 0.544934 0.272533 Fe\n0.544934 0.544955 0.772533 Fe\n0.004085 0.000846 0.501106 Bi\n0.000846 0.004085 0.001106 Bi\n0.411253 0.104117 0.751390 O\n0.104117 0.411253 0.251390 O\n0.006109 0.411211 0.947716 O\n0.005460 0.099789 0.060445 O\n0.099789 0.005460 0.560445 O\n0.411211 0.006109 0.447716 O\n",
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{
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"nsites": 160,
"nelements": 2,
"elements": [
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],
"chemical_system": "Bi-O",
"density": 8.749139011971126,
"density_atomic": 0.05653774975599299,
"volume": 2829.967600241112,
"volume_molar": 10.651539521807116,
"formula_full": "Bi64 O96",
"formula_reduced": "Bi2O3",
"formula_anonymous": "A2B3",
"energy": -980.65810723,
"energy_per_atom": -6.1291131701875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -914.70610723,
"band_gap": 1.6863,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.823000Z",
"spacegroup": 1
}
]
}