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{
"id": "mp-978962",
"created_at": "2022-09-04T14:47:58.512336Z",
"structure_string": "Tl3 Fe1\n1.0\n4.561445 0.000000 0.000000\n0.000000 4.561445 0.000000\n0.000000 0.000000 4.561445\nTl Fe\n3 1\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Fe\n",
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{
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"structure_string": "Ba4 Na2 O2\n1.0\n3.336190 -7.783747 0.000000\n3.336190 7.783747 0.000000\n0.000000 0.000000 6.977877\nBa Na O\n4 2 2\ndirect\n0.913506 0.086494 0.806325 Ba\n0.086494 0.913506 0.193675 Ba\n0.413506 0.586494 0.193675 Ba\n0.586494 0.413506 0.806325 Ba\n0.750000 0.250000 0.312067 Na\n0.250000 0.750000 0.687933 Na\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n",
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{
"id": "mp-851120",
"created_at": "2022-09-04T14:47:58.129625Z",
"structure_string": "K2 Na4 Li6 Zr4 Si24 O60\n1.0\n5.233919 -9.065413 0.000000\n5.233919 9.065413 0.000000\n0.000000 0.000000 14.269970\nK Na Li Zr Si O\n2 4 6 4 24 60\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.333333 0.666667 0.000000 Na\n0.333333 0.666667 0.500000 Na\n0.666667 0.333333 0.000000 Na\n0.666667 0.333333 0.500000 Na\n0.000000 0.500000 0.250000 Li\n0.000000 0.500000 0.750000 Li\n0.500000 0.500000 0.250000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n0.500000 0.000000 0.750000 Li\n0.333333 0.666667 0.250000 Zr\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.666667 0.333333 0.750000 Zr\n0.108110 0.761952 0.389005 Si\n0.108110 0.761952 0.610995 Si\n0.238048 0.891890 0.110995 Si\n0.238048 0.891890 0.889005 Si\n0.108110 0.346158 0.110995 Si\n0.108110 0.346158 0.889005 Si\n0.238048 0.346158 0.389005 Si\n0.238048 0.346158 0.610995 Si\n0.653842 0.891890 0.389005 Si\n0.653842 0.891890 0.610995 Si\n0.346158 0.238048 0.110995 Si\n0.346158 0.238048 0.889005 Si\n0.653842 0.761952 0.110995 Si\n0.653842 0.761952 0.889005 Si\n0.346158 0.108110 0.610995 Si\n0.346158 0.108110 0.389005 Si\n0.761952 0.653842 0.389005 Si\n0.761952 0.653842 0.610995 Si\n0.891890 0.653842 0.889005 Si\n0.891890 0.653842 0.110995 Si\n0.761952 0.108110 0.110995 Si\n0.761952 0.108110 0.889005 Si\n0.891890 0.238048 0.389005 Si\n0.891890 0.238048 0.610995 Si\n0.059853 0.788177 0.130614 O\n0.059853 0.788177 0.869386 O\n0.211823 0.940147 0.369386 O\n0.211823 0.940147 0.630614 O\n0.130651 0.730771 0.500000 O\n0.269229 0.869349 0.000000 O\n0.148955 0.661616 0.325570 O\n0.148955 0.661616 0.674430 O\n0.148955 0.487339 0.174430 O\n0.148955 0.487339 0.825570 O\n0.059853 0.271676 0.369386 O\n0.059853 0.271676 0.630614 O\n0.338384 0.851045 0.174430 O\n0.338384 0.851045 0.825570 O\n0.130651 0.399880 0.000000 O\n0.269229 0.399880 0.500000 O\n0.512661 0.851045 0.325570 O\n0.512661 0.851045 0.674430 O\n0.211823 0.271676 0.130614 O\n0.211823 0.271676 0.869386 O\n0.338384 0.487339 0.674430 O\n0.338384 0.487339 0.325570 O\n0.512661 0.661616 0.174430 O\n0.512661 0.661616 0.825570 O\n0.600120 0.869349 0.500000 O\n0.271676 0.211823 0.369386 O\n0.271676 0.211823 0.630614 O\n0.600120 0.730771 0.000000 O\n0.728324 0.940147 0.130614 O\n0.728324 0.940147 0.869386 O\n0.271676 0.059853 0.130614 O\n0.271676 0.059853 0.869386 O\n0.399880 0.269229 0.000000 O\n0.728324 0.788177 0.369386 O\n0.728324 0.788177 0.630614 O\n0.399880 0.130651 0.500000 O\n0.487339 0.338384 0.174430 O\n0.487339 0.338384 0.825570 O\n0.661616 0.512661 0.325570 O\n0.661616 0.512661 0.674430 O\n0.788177 0.728324 0.130614 O\n0.788177 0.728324 0.869386 O\n0.487339 0.148955 0.325570 O\n0.487339 0.148955 0.674430 O\n0.730771 0.600120 0.500000 O\n0.869349 0.600120 0.000000 O\n0.661616 0.148955 0.174430 O\n0.661616 0.148955 0.825570 O\n0.940147 0.728324 0.369386 O\n0.940147 0.728324 0.630614 O\n0.851045 0.512661 0.174430 O\n0.851045 0.512661 0.825570 O\n0.851045 0.338384 0.325570 O\n0.851045 0.338384 0.674430 O\n0.730771 0.130651 0.000000 O\n0.869349 0.269229 0.500000 O\n0.788177 0.059853 0.369386 O\n0.788177 0.059853 0.630614 O\n0.940147 0.211823 0.130614 O\n0.940147 0.211823 0.869386 O\n",
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"elements": [
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],
"chemical_system": "K-Li-Na-O-Si-Zr",
"density": 2.71090281308226,
"density_atomic": 0.07384691424160805,
"volume": 1354.152722926591,
"volume_molar": 8.15489830800121,
"formula_full": "K2 Na4 Li6 Zr4 Si24 O60",
"formula_reduced": "KNa2Li3Zr2(Si2O5)6",
"formula_anonymous": "AB2C2D3E12F30",
"energy": -790.64722096,
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"updated_at": "2021-11-28T01:38:19.864000Z",
"spacegroup": 192
},
{
"id": "mp-1233119",
"created_at": "2022-09-04T14:47:58.133494Z",
"structure_string": "Rb4 Ca1 Se4 O14\n1.0\n7.287713 4.130868 0.304892\n7.287713 -4.130868 0.304892\n-0.883459 0.000000 -8.003507\nRb Ca Se O\n4 1 4 14\ndirect\n0.206828 0.534934 0.400079 Rb\n0.465066 0.793172 0.099921 Rb\n0.781586 0.548655 0.559288 Rb\n0.451345 0.218414 0.940712 Rb\n0.912646 0.087354 0.750000 Ca\n0.706154 0.107218 0.393768 Se\n0.892782 0.293846 0.106232 Se\n0.312433 0.897453 0.618063 Se\n0.102547 0.687567 0.881937 Se\n0.646220 0.270393 0.560967 O\n0.729606 0.353780 0.939033 O\n0.383201 0.774635 0.433689 O\n0.225364 0.616799 0.066311 O\n0.514780 0.112233 0.293994 O\n0.887767 0.485220 0.206006 O\n0.492139 0.902402 0.732743 O\n0.097598 0.507861 0.767257 O\n0.856248 0.905805 0.485706 O\n0.094195 0.143752 0.014294 O\n0.124158 0.113466 0.597056 O\n0.886534 0.875842 0.902944 O\n0.818135 0.181865 0.250000 O\n0.212667 0.787333 0.750000 O\n",
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"formula_full": "Rb4 Ca1 Se4 O14",
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},
{
"id": "mp-1029069",
"created_at": "2022-09-04T14:47:58.138927Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.626989 -2.818027 0.000000\n1.626989 2.818027 0.000000\n0.000000 0.000000 36.880291\nMo W Se S\n2 2 4 4\ndirect\n0.000000 0.000000 0.469674 Mo\n0.333333 0.666667 0.281813 Mo\n0.000000 0.000000 0.093914 W\n0.333333 0.666667 0.657546 W\n0.000000 0.000000 0.327790 Se\n0.000000 0.000000 0.703910 Se\n0.000000 0.000000 0.235779 Se\n0.000000 0.000000 0.611185 Se\n0.333333 0.666667 0.051906 S\n0.333333 0.666667 0.427776 S\n0.333333 0.666667 0.135918 S\n0.333333 0.666667 0.511537 S\n",
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"formula_full": "Mo2 W2 Se4 S4",
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{
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"structure_string": "Ca19 Ag8 N7\n1.0\n0.000000 7.293889 7.293889\n7.293889 0.000000 7.293889\n7.293889 7.293889 0.000000\nCa Ag N\n19 8 7\ndirect\n0.829262 0.500000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.834861 0.834861 0.165139 Ca\n0.834861 0.165139 0.165139 Ca\n0.165139 0.834861 0.834861 Ca\n0.834861 0.165139 0.834861 Ca\n0.165139 0.834861 0.165139 Ca\n0.165139 0.165139 0.834861 Ca\n0.170738 0.500000 0.500000 Ca\n0.170738 0.829262 0.500000 Ca\n0.500000 0.500000 0.170738 Ca\n0.170738 0.500000 0.829262 Ca\n0.500000 0.170738 0.500000 Ca\n0.500000 0.829262 0.170738 Ca\n0.500000 0.170738 0.829262 Ca\n0.500000 0.500000 0.829262 Ca\n0.829262 0.500000 0.170738 Ca\n0.500000 0.829262 0.500000 Ca\n0.829262 0.170738 0.500000 Ca\n0.176178 0.471466 0.176178 Ag\n0.823822 0.823822 0.528534 Ag\n0.823822 0.823822 0.823822 Ag\n0.528534 0.823822 0.823822 Ag\n0.176178 0.176178 0.176178 Ag\n0.471466 0.176178 0.176178 Ag\n0.176178 0.176178 0.471466 Ag\n0.823822 0.528534 0.823822 Ag\n0.000000 0.000000 0.000000 N\n0.325906 0.325906 0.674094 N\n0.325906 0.674094 0.325906 N\n0.674094 0.325906 0.674094 N\n0.325906 0.674094 0.674094 N\n0.674094 0.325906 0.325906 N\n0.674094 0.674094 0.325906 N\n",
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{
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"structure_string": "Li31 Zr2 P13\n1.0\n4.182599 -0.001476 0.001551\n2.090022 3.622975 0.001551\n27.197908 15.702720 45.282534\nLi Zr P\n31 2 13\ndirect\n0.265831 0.265831 0.169414 Li\n0.741549 0.741549 0.059650 Li\n0.485770 0.485770 0.195587 Li\n0.250813 0.250813 0.249816 Li\n0.737233 0.737233 0.137525 Li\n0.492681 0.492681 0.270950 Li\n0.253492 0.253492 0.326111 Li\n0.747054 0.747054 0.212232 Li\n0.239182 0.239182 0.406400 Li\n0.487185 0.487185 0.349129 Li\n0.749506 0.749506 0.288586 Li\n0.248277 0.248277 0.481150 Li\n0.731501 0.731501 0.369551 Li\n0.246935 0.246935 0.558355 Li\n0.757566 0.757566 0.440582 Li\n0.241587 0.241587 0.636529 Li\n0.753342 0.753342 0.518511 Li\n0.269287 0.269287 0.707207 Li\n0.752286 0.752286 0.595664 Li\n0.760916 0.760916 0.670508 Li\n0.513860 0.513860 0.727559 Li\n0.251471 0.251471 0.788105 Li\n0.509650 0.509650 0.805443 Li\n0.253211 0.253211 0.864641 Li\n0.746982 0.746982 0.750700 Li\n0.513252 0.513252 0.881552 Li\n0.259455 0.259455 0.940103 Li\n0.749784 0.749784 0.826985 Li\n0.525585 0.525585 0.955629 Li\n0.756372 0.756372 0.902362 Li\n0.749310 0.749310 0.980925 Li\n0.236266 0.236266 0.022418 Zr\n0.240094 0.240094 0.098507 Zr\n0.001745 0.001745 0.999539 P\n0.990089 0.990089 0.079196 P\n0.994687 0.994687 0.155078 P\n0.010293 0.010293 0.228393 P\n0.014591 0.014591 0.381198 P\n0.010851 0.010851 0.305202 P\n0.996755 0.996755 0.462207 P\n0.000233 0.000233 0.538415 P\n0.003296 0.003296 0.614703 P\n0.988260 0.988260 0.771925 P\n0.985276 0.985276 0.695774 P\n0.991796 0.991796 0.848057 P\n0.994845 0.994845 0.924234 P\n",
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{
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"created_at": "2022-09-04T14:47:58.153021Z",
"structure_string": "Mn8 Zn4 O16\n1.0\n3.008151 0.000000 0.000000\n0.000000 9.108232 0.000000\n0.000000 0.000000 10.495441\nMn Zn O\n8 4 16\ndirect\n0.750000 0.916451 0.105154 Mn\n0.250000 0.583549 0.605154 Mn\n0.750000 0.416451 0.394846 Mn\n0.250000 0.083549 0.894846 Mn\n0.250000 0.065455 0.382962 Mn\n0.750000 0.934545 0.617038 Mn\n0.250000 0.565455 0.117038 Mn\n0.750000 0.434545 0.882962 Mn\n0.250000 0.748990 0.349166 Zn\n0.750000 0.251010 0.650834 Zn\n0.250000 0.248990 0.150834 Zn\n0.750000 0.751010 0.849166 Zn\n0.750000 0.401926 0.071359 O\n0.250000 0.598074 0.928641 O\n0.750000 0.901926 0.428641 O\n0.250000 0.098074 0.571359 O\n0.750000 0.522235 0.715349 O\n0.250000 0.477765 0.284651 O\n0.750000 0.022235 0.784651 O\n0.250000 0.977765 0.215349 O\n0.750000 0.117810 0.032253 O\n0.250000 0.882190 0.967747 O\n0.750000 0.617810 0.467747 O\n0.250000 0.382190 0.532253 O\n0.250000 0.281566 0.819389 O\n0.750000 0.718434 0.180611 O\n0.750000 0.218434 0.319389 O\n0.250000 0.781566 0.680611 O\n",
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{
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