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{
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{
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{
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"structure_string": "Tl4 Sb4 O12\n1.0\n2.701521 -4.679171 0.000000\n2.701521 4.679171 0.000000\n0.000000 0.000000 16.243782\nTl Sb O\n4 4 12\ndirect\n0.666667 0.333333 0.945347 Tl\n0.666667 0.333333 0.554653 Tl\n0.333333 0.666667 0.445347 Tl\n0.333333 0.666667 0.054653 Tl\n0.333333 0.666667 0.250000 Sb\n0.000000 0.000000 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n0.000000 0.000000 0.750000 Sb\n0.336113 0.064148 0.822314 O\n0.935852 0.271965 0.822314 O\n0.935852 0.663887 0.677686 O\n0.663887 0.728035 0.177686 O\n0.064148 0.336113 0.177686 O\n0.064148 0.728035 0.322314 O\n0.336113 0.271965 0.677686 O\n0.728035 0.064148 0.677686 O\n0.728035 0.663887 0.822314 O\n0.271965 0.935852 0.177686 O\n0.271965 0.336113 0.322314 O\n0.663887 0.935852 0.322314 O\n",
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{
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"structure_string": "Li4 Si2 O6\n1.0\n2.720000 -4.733696 0.000000\n2.720000 4.733696 0.000000\n0.000000 0.000000 4.719622\nLi Si O\n4 2 6\ndirect\n0.482001 0.829535 0.994299 Li\n0.517999 0.170465 0.494299 Li\n0.170465 0.517999 0.494299 Li\n0.829534 0.482001 0.994299 Li\n0.828277 0.828277 0.499537 Si\n0.171723 0.171723 0.999537 Si\n0.885214 0.885214 0.145415 O\n0.835779 0.545426 0.580826 O\n0.545426 0.835779 0.580826 O\n0.114786 0.114786 0.645415 O\n0.454574 0.164221 0.080826 O\n0.164221 0.454574 0.080826 O\n",
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"formula_full": "Li4 Si2 O6",
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{
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"created_at": "2022-09-04T14:48:30.765107Z",
"structure_string": "Ca2 Co4 O8\n1.0\n-3.073271 3.113610 4.375052\n3.073271 -3.113610 4.375052\n3.073271 3.113610 -4.375052\nCa Co O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.135876 0.885876 0.250000 Co\n0.864124 0.114124 0.750000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.726278 0.210358 0.984080 O\n0.728049 0.239278 0.488771 O\n0.726278 0.742199 0.515920 O\n0.250507 0.239278 0.011229 O\n0.749493 0.760722 0.988771 O\n0.271951 0.760722 0.511229 O\n0.273722 0.257801 0.484080 O\n0.273722 0.789642 0.015920 O\n",
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"formula_full": "Ca2 Co4 O8",
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"formula_anonymous": "AB2C4",
"energy": -95.48494765,
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{
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"created_at": "2022-09-04T14:48:30.762904Z",
"structure_string": "Hg6 S4 Cl4\n1.0\n-4.610675 4.610675 4.610675\n4.610675 -4.610675 4.610675\n4.610675 4.610675 -4.610675\nHg S Cl\n6 4 4\ndirect\n0.947326 0.250000 0.197326 Hg\n0.750000 0.302674 0.552674 Hg\n0.197326 0.947326 0.250000 Hg\n0.250000 0.197326 0.947326 Hg\n0.302674 0.552674 0.750000 Hg\n0.552674 0.750000 0.302674 Hg\n0.000000 0.524148 0.500000 S\n0.975852 0.975852 0.975852 S\n0.524148 0.500000 0.000000 S\n0.500000 0.000000 0.524148 S\n0.000000 0.010948 0.500000 Cl\n0.489052 0.489052 0.489052 Cl\n0.500000 0.000000 0.010948 Cl\n0.010948 0.500000 0.000000 Cl\n",
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"elements": [
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"density": 6.241352682279903,
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{
"id": "mp-1305541",
"created_at": "2022-09-04T14:48:30.761964Z",
"structure_string": "Li6 Ti2 Ni6 O16\n1.0\n5.082577 -1.502305 2.474110\n0.044853 3.139016 -4.970112\n-3.217426 8.153214 4.851195\nLi Ti Ni O\n6 2 6 16\ndirect\n0.500056 0.250062 0.750043 Li\n0.499828 0.749819 0.249942 Li\n0.507381 0.001723 0.502737 Li\n0.492609 0.498289 0.997257 Li\n0.499964 0.250012 0.249887 Li\n0.499919 0.749935 0.750146 Li\n0.987043 0.983611 0.995586 Ti\n0.012903 0.516353 0.504413 Ti\n0.999863 0.749847 0.250005 Ni\n0.000182 0.250152 0.749998 Ni\n0.000138 0.750094 0.750080 Ni\n0.000619 0.002722 0.499616 Ni\n0.999510 0.497372 0.000346 Ni\n0.999954 0.249925 0.249964 Ni\n0.234831 0.858223 0.615030 O\n0.214615 0.346208 0.124483 O\n0.764986 0.642154 0.884871 O\n0.785549 0.153529 0.375627 O\n0.201553 0.086550 0.356976 O\n0.208418 0.578499 0.864147 O\n0.798162 0.413230 0.143098 O\n0.791945 0.921649 0.635707 O\n0.219866 0.128273 0.871524 O\n0.226828 0.634722 0.369242 O\n0.223592 0.370174 0.629886 O\n0.220423 0.867892 0.128912 O\n0.776633 0.130098 0.870042 O\n0.779345 0.631851 0.371144 O\n0.780351 0.371861 0.628537 O\n0.772937 0.865172 0.130754 O\n",
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{
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"structure_string": "Ba3 Sn1 S4\n1.0\n6.332577 0.000000 0.000000\n0.000000 6.332577 0.000000\n0.000000 0.000000 6.332577\nBa Sn S\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n",
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{
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{
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.970755 0.000000 0.000000\n-0.377879 5.964570 0.000000\n-1.244884 -1.388473 10.135841\nLi Mn Co O\n6 2 2 10\ndirect\n0.996466 0.501081 0.997634 Li\n0.606339 0.310186 0.209982 Li\n0.397391 0.696711 0.795612 Li\n0.795405 0.891451 0.592611 Li\n0.207384 0.089701 0.406063 Li\n0.193361 0.612097 0.406055 Li\n0.005391 0.999973 0.996411 Mn\n0.609741 0.794016 0.207992 Mn\n0.790227 0.406392 0.590914 Co\n0.397317 0.201587 0.796455 Co\n0.466704 0.243191 0.991227 O\n0.122878 0.021087 0.194425 O\n0.862433 0.431657 0.784035 O\n0.268652 0.628491 0.601414 O\n0.688818 0.848891 0.386865 O\n0.540778 0.761191 0.007936 O\n0.083031 0.579336 0.201189 O\n0.928085 0.965891 0.803992 O\n0.329716 0.167208 0.609751 O\n0.709882 0.349862 0.419437 O\n",
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{
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"structure_string": "Mg14 Mn1 Zn1\n1.0\n6.259045 0.000000 -0.000000\n-3.129522 5.420491 0.000000\n0.000000 0.000000 10.141684\nMg Mn Zn\n14 1 1\ndirect\n0.167538 0.833769 0.125000 Mg\n0.165134 0.832566 0.625000 Mg\n0.666231 0.332462 0.125000 Mg\n0.667434 0.334866 0.625000 Mg\n0.666231 0.833769 0.125000 Mg\n0.667434 0.832566 0.625000 Mg\n0.329905 0.170095 0.374695 Mg\n0.329905 0.170095 0.875305 Mg\n0.329905 0.659810 0.374695 Mg\n0.329905 0.659810 0.875305 Mg\n0.840190 0.170095 0.374695 Mg\n0.840190 0.170095 0.875305 Mg\n0.833333 0.666667 0.375104 Mg\n0.833333 0.666667 0.874896 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Zn\n",
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"id": "mp-158",
"created_at": "2022-09-04T14:48:30.749545Z",
"structure_string": "As4\n1.0\n1.853260 -5.720603 0.000000\n1.853260 5.720603 0.000000\n0.000000 0.000000 4.686427\nAs\n4\ndirect\n0.105928 0.894072 0.068630 As\n0.894072 0.105928 0.931370 As\n0.394072 0.605928 0.568630 As\n0.605928 0.394072 0.431370 As\n",
"nsites": 4,
"nelements": 1,
"elements": [
"As"
],
"chemical_system": "As",
"density": 5.008020735577857,
"density_atomic": 0.040254086684041596,
"volume": 99.36879282335742,
"volume_molar": 14.960321438338406,
"formula_full": "As4",
"formula_reduced": "As",
"formula_anonymous": "A",
"energy": -18.53912991,
"energy_per_atom": -4.6347824775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.53912991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.29e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:54.983000Z",
"spacegroup": 64
}
]
}