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{
"id": "jvasp-119031",
"created_at": "2022-09-04T14:38:32.957610Z",
"updated_at": "2022-09-04T14:38:32.957645Z",
"structure_string": "Zn2 Si2 Ag4 S8\n1.0\n6.589301 0.000000 0.000000\n-0.000000 5.050998 4.052081\n-0.000000 0.032740 10.203405\nZn Si Ag S\n2 2 4 8\ndirect\n0.686190 0.598741 0.679744 Zn\n0.313810 0.598741 0.179744 Zn\n0.816372 0.355685 0.425846 Si\n0.183627 0.355685 0.925846 Si\n0.679102 0.087708 0.174371 Ag\n0.320898 0.087708 0.674371 Ag\n0.848634 0.859051 0.919004 Ag\n0.151366 0.859051 0.419004 Ag\n0.872855 0.469327 0.915862 S\n0.127145 0.469327 0.415862 S\n0.682519 0.265631 0.648498 S\n0.317481 0.265631 0.148498 S\n0.800610 0.011480 0.438535 S\n0.199390 0.011480 0.938535 S\n0.660907 0.675720 0.200092 S\n0.339093 0.675720 0.700092 S\n",
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{
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"structure_string": "Dy2 Mg2 V2 S8\n1.0\n6.612071 0.003176 3.884256\n2.208719 6.118776 3.804902\n0.019974 -0.000898 7.536276\nDy Mg V S\n2 2 2 8\ndirect\n0.500000 0.500001 0.499999 Dy\n-0.000000 0.499998 0.500002 Dy\n0.877977 0.872027 0.872019 Mg\n0.122023 0.127972 0.127982 Mg\n0.499999 0.500001 -0.000000 V\n0.500001 1.000001 0.500000 V\n0.712394 0.755149 0.755146 S\n0.266917 0.233333 0.732815 S\n0.266929 0.732812 0.233352 S\n0.722686 0.244865 0.244838 S\n0.733068 0.267188 0.766649 S\n0.277313 0.755137 0.755161 S\n0.287606 0.244850 0.244856 S\n0.733085 0.766667 0.267186 S\n",
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"density_atomic": 0.045993845716238366,
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{
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"updated_at": "2022-09-04T14:38:42.293961Z",
"structure_string": "Sr2 Li2 Cr2 F12\n1.0\n5.182048 -0.000000 0.000000\n-2.591024 4.487785 0.000000\n-0.000000 -0.000000 10.421408\nSr Li Cr F\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333334 0.666667 0.750000 Li\n0.666667 0.333334 0.250000 Li\n0.666667 0.333334 0.750000 Cr\n0.333334 0.666667 0.250000 Cr\n0.015061 0.639870 0.145092 F\n0.624810 0.639870 0.354908 F\n0.984941 0.360132 0.854908 F\n0.375192 0.360132 0.645092 F\n0.360132 0.375192 0.145092 F\n0.984941 0.624809 0.645092 F\n0.639870 0.624809 0.854908 F\n0.375192 0.015060 0.854908 F\n0.360133 0.984941 0.354908 F\n0.639869 0.015060 0.645092 F\n0.015061 0.375192 0.354908 F\n0.624810 0.984941 0.145092 F\n",
"nsites": 18,
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{
"id": "jvasp-111869",
"created_at": "2022-09-04T14:38:42.297786Z",
"updated_at": "2022-09-04T14:38:42.297811Z",
"structure_string": "Li4 V6 Co2 O16\n1.0\n5.759242 0.001788 -0.000616\n2.878090 4.835392 -1.663302\n0.000783 0.000896 9.975496\nLi V Co O\n4 6 2 16\ndirect\n0.320100 0.359843 0.559975 Li\n0.820075 0.359838 0.059975 Li\n0.744943 0.510065 0.751678 Li\n0.244988 0.510065 0.251673 Li\n0.234117 0.001220 0.745051 V\n0.499310 0.001196 0.010414 V\n0.734123 0.001179 0.245050 V\n0.264752 0.001211 0.245136 V\n0.764784 0.001173 0.745133 V\n0.999311 0.001199 0.510414 V\n0.187178 0.625668 0.937614 Co\n0.687159 0.625669 0.437613 Co\n0.120766 0.223775 0.626403 O\n0.107609 0.784780 0.140907 O\n0.607622 0.784781 0.640907 O\n0.872765 0.784779 0.375738 O\n0.372768 0.784785 0.875736 O\n0.620761 0.223757 0.126403 O\n0.388122 0.223776 0.359061 O\n0.622118 0.755724 0.125955 O\n0.155455 0.223779 0.126421 O\n0.655472 0.223768 0.626424 O\n0.890257 0.219463 0.369912 O\n0.390273 0.219463 0.869912 O\n0.842442 0.784769 0.875742 O\n0.122153 0.755727 0.625955 O\n0.888132 0.223774 0.859061 O\n0.342430 0.784780 0.375741 O\n",
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"formula_full": "Li4 V6 Co2 O16",
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{
"id": "jvasp-117276",
"created_at": "2022-09-04T14:38:46.765230Z",
"updated_at": "2022-09-04T14:38:46.765257Z",
"structure_string": "Li4 Al4 Ni4 O12\n1.0\n5.328401 -0.040994 -1.664262\n2.201105 5.095653 -1.922470\n0.083142 -0.024111 8.757941\nLi Al Ni O\n4 4 4 12\ndirect\n0.941552 0.132511 0.376855 Li\n0.441551 0.632512 0.876860 Li\n0.558447 0.367490 0.123142 Li\n0.058447 0.867490 0.623144 Li\n0.627185 0.786450 0.376085 Al\n0.127186 0.286452 0.876085 Al\n0.872813 0.713550 0.123915 Al\n0.372813 0.213549 0.623915 Al\n0.281497 0.463974 0.370296 Ni\n0.218503 0.036029 0.129705 Ni\n0.781495 0.963971 0.870295 Ni\n0.718502 0.536027 0.629704 Ni\n0.860841 0.021190 0.115897 O\n0.942504 0.789643 0.359341 O\n0.442503 0.289643 0.859342 O\n0.557494 0.710357 0.140658 O\n0.057496 0.210357 0.640658 O\n0.327636 0.095749 0.385180 O\n0.827634 0.595749 0.885180 O\n0.172364 0.404253 0.114819 O\n0.672362 0.904252 0.614819 O\n0.639159 0.478810 0.384102 O\n0.139159 0.978810 0.884102 O\n0.360838 0.521192 0.615898 O\n",
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],
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{
"id": "jvasp-113024",
"created_at": "2022-09-04T14:38:45.868249Z",
"updated_at": "2022-09-04T14:38:45.868270Z",
"structure_string": "Er4 Mg2 Ti2 O12\n1.0\n5.589257 0.000000 0.000000\n-0.000000 4.347622 2.964429\n-0.000000 0.012153 9.233454\nEr Mg Ti O\n4 2 2 12\ndirect\n0.069158 0.728640 0.752050 Er\n0.930843 0.271359 0.247950 Er\n0.569158 0.271358 0.747950 Er\n0.430842 0.728641 0.252050 Er\n0.500000 0.500000 0.000000 Mg\n0.000000 0.499999 0.500000 Mg\n0.500000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.687579 0.360158 0.442467 O\n0.312421 0.639841 0.557533 O\n0.701961 0.752413 0.064066 O\n0.298040 0.247586 0.935934 O\n0.201961 0.247586 0.435934 O\n0.545161 0.125166 0.256139 O\n0.045161 0.874833 0.243862 O\n0.954840 0.125166 0.756138 O\n0.812422 0.360157 0.942467 O\n0.454840 0.874833 0.743861 O\n0.798040 0.752413 0.564066 O\n0.187579 0.639842 0.057533 O\n",
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{
"id": "jvasp-113188",
"created_at": "2022-09-04T14:38:46.863983Z",
"updated_at": "2022-09-04T14:38:46.864014Z",
"structure_string": "Ba2 Cu2 Si4 O12\n1.0\n6.263687 -0.052414 -4.057232\n-1.879011 5.975437 -4.057232\n0.038801 0.052414 7.462802\nBa Cu Si O\n2 2 4 12\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500001 Ba\n0.125838 0.125838 0.000000 Cu\n0.874163 0.874163 0.000002 Cu\n0.726586 0.273415 0.000001 Si\n0.273414 0.273414 0.546830 Si\n0.273415 0.726586 0.000001 Si\n0.726586 0.726586 0.453171 Si\n0.935180 0.935180 0.615610 O\n0.319569 0.319569 0.384391 O\n0.064821 0.680431 0.000001 O\n0.766093 0.500001 0.266094 O\n0.500000 0.766093 0.266094 O\n0.680431 0.064821 0.000001 O\n0.233907 0.500000 0.733907 O\n0.064821 0.064821 0.384391 O\n0.935180 0.319570 0.000001 O\n0.500000 0.233907 0.733907 O\n0.319570 0.935180 0.000001 O\n0.680431 0.680431 0.615610 O\n",
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{
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"created_at": "2022-09-04T14:38:34.461451Z",
"updated_at": "2022-09-04T14:38:34.461478Z",
"structure_string": "Li4 Ca3 Si2 N6\n1.0\n5.658706 -0.004433 -0.030909\n-2.693745 4.976416 -0.030909\n-0.008666 -0.014531 5.971305\nLi Ca Si N\n4 3 2 6\ndirect\n0.036335 0.683512 0.124957 Li\n0.683512 0.036336 0.124957 Li\n0.963664 0.316489 0.875043 Li\n0.316487 0.963665 0.875043 Li\n0.314887 0.685113 0.500000 Ca\n0.685112 0.314889 0.500000 Ca\n0.500000 0.500001 -0.000000 Ca\n0.882329 0.882330 0.670819 Si\n0.117671 0.117671 0.329181 Si\n0.363927 0.064004 0.208142 N\n0.805213 0.805214 0.366884 N\n0.194787 0.194787 0.633116 N\n0.636073 0.935998 0.791859 N\n0.935997 0.636075 0.791859 N\n0.064003 0.363927 0.208142 N\n",
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"formula_full": "Li4 Ca3 Si2 N6",
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{
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"created_at": "2022-09-04T14:38:37.478582Z",
"updated_at": "2022-09-04T14:38:37.478609Z",
"structure_string": "La2 Si2 Os4 C2\n1.0\n5.962674 0.000235 0.000000\n-4.590996 3.804764 0.000000\n0.000000 0.000000 7.231671\nLa Si Os C\n2 2 4 2\ndirect\n0.550492 0.449506 0.250000 La\n0.449505 0.550492 0.750000 La\n0.271018 0.728979 0.250000 Si\n0.728979 0.271019 0.750000 Si\n0.834107 0.165890 0.059194 Os\n0.165889 0.834108 0.940806 Os\n0.165889 0.834108 0.559194 Os\n0.834107 0.165890 0.440806 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"updated_at": "2022-09-04T14:38:42.438919Z",
"structure_string": "Rb2 Tb2 W4 O16\n1.0\n6.644856 -0.057339 3.518036\n-1.641615 6.439138 3.518036\n-0.045114 -0.057544 7.573738\nTb Rb W O\n2 2 4 16\ndirect\n0.772171 0.227831 0.750000 Tb\n0.227830 0.772170 0.250000 Tb\n0.199575 0.800426 0.750000 Rb\n0.800426 0.199574 0.250000 Rb\n0.698238 0.693106 0.769799 W\n0.301763 0.306895 0.230201 W\n0.306895 0.301763 0.730201 W\n0.693105 0.698238 0.269799 W\n0.207048 0.046440 0.308810 O\n0.792952 0.953561 0.691190 O\n0.368308 0.585259 0.471060 O\n0.631693 0.414742 0.528941 O\n0.414741 0.631693 0.028941 O\n0.585259 0.368308 0.971060 O\n0.065837 0.384695 0.371347 O\n0.759726 0.618770 0.058791 O\n0.615305 0.934164 0.128654 O\n0.384695 0.065837 0.871347 O\n0.046440 0.207049 0.808810 O\n0.240275 0.381231 0.941210 O\n0.381230 0.240275 0.441210 O\n0.618770 0.759726 0.558791 O\n0.934164 0.615306 0.628654 O\n0.953561 0.792952 0.191191 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:34.395538Z",
"updated_at": "2022-09-04T14:38:34.395580Z",
"structure_string": "Li4 Sn2 P4 O14\n1.0\n-1.481617 0.000000 9.071479\n6.443886 -2.579031 4.445990\n0.000000 5.158062 0.000000\nLi Sn P O\n4 2 4 14\ndirect\n0.559696 0.104538 0.945305 Li\n0.059696 0.104538 0.659232 Li\n0.940304 0.895463 0.340768 Li\n0.440304 0.895463 0.054695 Li\n0.500000 0.500000 0.000000 Sn\n-0.000000 0.500000 0.000000 Sn\n0.818164 0.280070 0.275224 P\n0.318164 0.280070 0.504847 P\n0.681837 0.719930 0.495152 P\n0.181836 0.719930 0.724776 P\n0.056074 0.740571 0.944398 O\n0.326617 0.742760 0.852911 O\n0.556074 0.740571 0.296175 O\n0.826617 0.742760 0.389849 O\n0.250000 0.500000 0.504470 O\n0.750000 0.500000 0.495530 O\n0.383681 0.159162 0.206807 O\n0.443926 0.259429 0.703825 O\n0.673383 0.257241 0.147089 O\n0.943926 0.259429 0.055602 O\n0.616319 0.840838 0.793193 O\n0.883681 0.159162 0.452354 O\n0.173383 0.257241 0.610151 O\n0.116319 0.840839 0.547646 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.034405579666707,
"density_atomic": 0.07153609818879057,
"volume": 335.4949544027648,
"volume_molar": 8.418324332013464,
"formula_full": "Li4 Sn2 P4 O14",
"formula_reduced": "Li2SnP2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.3225564333333337,
"spacegroup": 15
}
]
}