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{
"id": "mp-1215441",
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{
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{
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{
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{
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{
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"structure_string": "K3 Cu8 S6\n1.0\n1.927995 8.667442 0.000000\n-1.927995 8.667442 0.000000\n0.000000 2.806340 9.463241\nK Cu S\n3 8 6\ndirect\n0.693105 0.693105 0.705072 K\n0.306895 0.306895 0.294928 K\n0.500000 0.500000 0.000000 K\n0.513770 0.513770 0.359852 Cu\n0.486230 0.486230 0.640148 Cu\n0.696139 0.696139 0.087156 Cu\n0.909939 0.909939 0.535668 Cu\n0.090061 0.090061 0.464332 Cu\n0.907269 0.907269 0.797060 Cu\n0.092731 0.092731 0.202940 Cu\n0.303861 0.303861 0.912844 Cu\n0.347058 0.347058 0.653191 S\n0.838959 0.838959 0.023714 S\n0.161041 0.161041 0.976286 S\n0.652942 0.652942 0.346809 S\n0.044362 0.044362 0.703491 S\n0.955638 0.955638 0.296509 S\n",
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{
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"structure_string": "Rb8 Tl8 F24\n1.0\n6.644351 0.000000 0.000000\n0.000000 9.293565 0.000000\n0.000000 0.000000 13.383602\nRb Tl F\n8 8 24\ndirect\n0.244528 0.000000 0.882070 Rb\n0.744528 0.000000 0.617930 Rb\n0.755472 0.000000 0.117930 Rb\n0.255472 0.000000 0.382070 Rb\n0.222135 0.500000 0.869458 Rb\n0.722135 0.500000 0.630542 Rb\n0.777865 0.500000 0.130542 Rb\n0.277865 0.500000 0.369458 Rb\n0.742868 0.250181 0.874592 Tl\n0.242868 0.749819 0.625408 Tl\n0.257132 0.250181 0.125408 Tl\n0.757132 0.749819 0.374592 Tl\n0.257132 0.749819 0.125408 Tl\n0.757132 0.250181 0.374592 Tl\n0.742868 0.749819 0.874592 Tl\n0.242868 0.250181 0.625408 Tl\n0.755177 0.000000 0.832891 F\n0.255177 0.000000 0.667109 F\n0.244823 0.000000 0.167109 F\n0.744823 0.000000 0.332891 F\n0.754448 0.500000 0.916324 F\n0.254448 0.500000 0.583676 F\n0.245552 0.500000 0.083676 F\n0.745552 0.500000 0.416324 F\n0.977386 0.298924 0.742020 F\n0.477386 0.701076 0.757980 F\n0.022614 0.298924 0.257980 F\n0.522614 0.701076 0.242020 F\n0.022614 0.701076 0.257980 F\n0.522614 0.298924 0.242020 F\n0.977386 0.701076 0.742020 F\n0.477386 0.298924 0.757980 F\n0.000000 0.194209 0.500000 F\n0.500000 0.805791 0.000000 F\n0.000000 0.805791 0.500000 F\n0.500000 0.194209 0.000000 F\n0.000000 0.210447 0.000000 F\n0.500000 0.789553 0.500000 F\n0.000000 0.789553 0.000000 F\n0.500000 0.210447 0.500000 F\n",
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"id": "mp-1197620",
"created_at": "2022-09-04T14:43:17.845774Z",
"structure_string": "K12 As4 P12 Se36\n1.0\n23.864203 0.000000 0.000000\n0.000000 8.297824 0.000000\n0.000000 7.064023 10.252446\nK As P Se\n12 4 12 36\ndirect\n0.833254 0.899197 0.720709 K\n0.333254 0.100803 0.779291 K\n0.166746 0.100803 0.279291 K\n0.666746 0.899197 0.220709 K\n0.690907 0.372201 0.746689 K\n0.190907 0.627799 0.753311 K\n0.309093 0.627799 0.253311 K\n0.809093 0.372201 0.246689 K\n0.974268 0.341387 0.769315 K\n0.474268 0.658613 0.730685 K\n0.025732 0.658613 0.230685 K\n0.525732 0.341387 0.269315 K\n0.576672 0.962806 0.729886 As\n0.076672 0.037194 0.770114 As\n0.423328 0.037194 0.270114 As\n0.923328 0.962806 0.229886 As\n0.665695 0.944105 0.528404 P\n0.165695 0.055895 0.971596 P\n0.334305 0.055895 0.471596 P\n0.834305 0.944105 0.028404 P\n0.027374 0.878127 0.580556 P\n0.527374 0.121873 0.919444 P\n0.972626 0.121873 0.419444 P\n0.472626 0.878127 0.080556 P\n0.326030 0.732560 0.547730 P\n0.826030 0.267440 0.952270 P\n0.673970 0.267440 0.452270 P\n0.173970 0.732560 0.047730 P\n0.602990 0.942064 0.926928 Se\n0.102990 0.057936 0.573072 Se\n0.397010 0.057936 0.073072 Se\n0.897010 0.942064 0.426928 Se\n0.915205 0.884606 0.976872 Se\n0.415205 0.115394 0.523128 Se\n0.084795 0.115394 0.023128 Se\n0.584795 0.884606 0.476872 Se\n0.759640 0.859653 0.974418 Se\n0.259640 0.140347 0.525582 Se\n0.240360 0.140347 0.025582 Se\n0.740360 0.859653 0.474418 Se\n0.667825 0.807136 0.748254 Se\n0.167825 0.192864 0.751746 Se\n0.332175 0.192864 0.251746 Se\n0.832175 0.807136 0.248254 Se\n0.982956 0.756712 0.763755 Se\n0.482956 0.243288 0.736245 Se\n0.017044 0.243288 0.236245 Se\n0.517044 0.756712 0.263755 Se\n0.059448 0.689589 0.526767 Se\n0.559448 0.310411 0.973233 Se\n0.940552 0.310411 0.473233 Se\n0.440552 0.689589 0.026767 Se\n0.837738 0.444398 0.742300 Se\n0.337738 0.555602 0.757700 Se\n0.162262 0.555602 0.257700 Se\n0.662262 0.444398 0.242300 Se\n0.751509 0.317989 0.519989 Se\n0.251509 0.682011 0.980011 Se\n0.248491 0.682011 0.480011 Se\n0.748491 0.317989 0.019989 Se\n0.596408 0.303572 0.550243 Se\n0.096408 0.696428 0.949757 Se\n0.403592 0.696428 0.449757 Se\n0.903592 0.303572 0.050243 Se\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"As",
"P",
"Se"
],
"chemical_system": "As-K-P-Se",
"density": 3.2578634569658096,
"density_atomic": 0.031524000791860726,
"volume": 2030.1991623006288,
"volume_molar": 19.103351759700736,
"formula_full": "K12 As4 P12 Se36",
"formula_reduced": "K3As(PSe3)3",
"formula_anonymous": "AB3C3D9",
"energy": -272.32513192,
"energy_per_atom": -4.25508018625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.33313192,
"band_gap": 1.5724,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0293534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.924000Z",
"spacegroup": 14
},
{
"id": "mp-1229180",
"created_at": "2022-09-04T14:41:32.422586Z",
"structure_string": "Ag8 Sb5 As3 S16\n1.0\n5.973633 0.000000 0.000000\n-0.013271 8.811957 0.000000\n-0.084303 -1.369560 13.646558\nAg Sb As S\n8 5 3 16\ndirect\n0.268602 0.976397 0.576435 Ag\n0.231171 0.476099 0.075115 Ag\n0.730656 0.023207 0.424001 Ag\n0.771806 0.521607 0.923511 Ag\n0.751486 0.929504 0.789157 Ag\n0.751413 0.427237 0.290568 Ag\n0.251017 0.075401 0.212328 Ag\n0.248338 0.575266 0.711705 Ag\n0.287147 0.222354 0.851908 Sb\n0.222969 0.715689 0.360267 Sb\n0.715003 0.783535 0.142713 Sb\n0.782685 0.285998 0.643420 Sb\n0.272482 0.834934 0.962394 Sb\n0.241064 0.326334 0.452785 As\n0.739033 0.173843 0.047444 As\n0.759491 0.673380 0.546307 As\n0.365299 0.248629 0.666067 S\n0.130256 0.741897 0.169529 S\n0.634709 0.757185 0.333191 S\n0.867604 0.257980 0.830645 S\n0.123382 0.186151 0.056022 S\n0.374955 0.686229 0.555248 S\n0.858620 0.814973 0.949139 S\n0.625125 0.312034 0.444883 S\n0.838837 0.917973 0.605164 S\n0.661789 0.417590 0.107183 S\n0.160072 0.081687 0.394576 S\n0.341113 0.568527 0.893764 S\n0.309454 0.942531 0.798878 S\n0.189724 0.435506 0.305766 S\n0.688294 0.064091 0.194478 S\n0.810803 0.566934 0.694608 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ag",
"Sb",
"As",
"S"
],
"chemical_system": "Ag-As-S-Sb",
"density": 5.107624690147718,
"density_atomic": 0.044546741952861416,
"volume": 718.34658601659,
"volume_molar": 13.518700798304227,
"formula_full": "Ag8 Sb5 As3 S16",
"formula_reduced": "Ag8Sb5As3S16",
"formula_anonymous": "A3B5C8D16",
"energy": -136.16025763,
"energy_per_atom": -4.2550080509375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.11225763,
"band_gap": 1.0255,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0098851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.388000Z",
"spacegroup": 1
}
]
}