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{
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{
"id": "mp-1307",
"created_at": "2022-09-04T14:42:27.944502Z",
"structure_string": "Li2 Ga2\n1.0\n0.000000 3.129218 3.129218\n3.129218 0.000000 3.129218\n3.129218 3.129218 0.000000\nLi Ga\n2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Ga\n",
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{
"id": "mp-1021900",
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"updated_at": "2021-11-28T01:38:33.147000Z",
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{
"id": "mp-1021545",
"created_at": "2022-09-04T14:48:27.000163Z",
"structure_string": "Ce2 Mg12 Ti2\n1.0\n4.955898 0.000000 0.000000\n0.000000 6.448535 0.000000\n0.000000 0.000000 11.601368\nCe Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.194563 Ce\n0.500000 0.000000 0.694563 Ce\n0.000000 0.753115 0.074438 Mg\n0.000000 0.246885 0.074438 Mg\n0.000000 0.000000 0.325921 Mg\n0.500000 0.257747 0.427294 Mg\n0.500000 0.742253 0.427294 Mg\n0.500000 0.000000 0.167061 Mg\n0.000000 0.253115 0.574438 Mg\n0.000000 0.746885 0.574438 Mg\n0.000000 0.500000 0.825921 Mg\n0.500000 0.757747 0.927294 Mg\n0.500000 0.242253 0.927294 Mg\n0.500000 0.500000 0.667061 Mg\n0.000000 0.500000 0.308991 Ti\n0.000000 0.000000 0.808991 Ti\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ce-Mg-Ti",
"density": 2.9901275555517848,
"density_atomic": 0.0431546261795925,
"volume": 370.75978675876655,
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"formula_full": "Ce2 Mg12 Ti2",
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"updated_at": "2021-11-28T01:39:36.109000Z",
"spacegroup": 38
},
{
"id": "mp-1185204",
"created_at": "2022-09-04T14:39:38.281136Z",
"structure_string": "Li3 Ni1\n1.0\n-1.904910 1.904910 3.787957\n1.904910 -1.904910 3.787957\n1.904910 1.904910 -3.787957\nLi Ni\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"density": 2.4015512117170963,
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"formula_full": "Li3 Ni1",
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"updated_at": "2021-11-28T01:34:26.384000Z",
"spacegroup": 139
},
{
"id": "mp-31506",
"created_at": "2022-09-04T14:44:51.495467Z",
"structure_string": "Mg32 Al36 Ag13\n1.0\n-7.267698 7.267698 7.267698\n7.267698 -7.267698 7.267698\n7.267698 7.267698 -7.267698\nMg Al Ag\n32 36 13\ndirect\n0.000000 0.000000 0.624179 Mg\n0.902827 0.402827 0.500000 Mg\n0.597173 0.500000 0.097173 Mg\n0.500000 0.097173 0.597173 Mg\n0.402827 0.500000 0.902827 Mg\n0.500000 0.902827 0.402827 Mg\n0.097173 0.597173 0.500000 Mg\n0.697332 0.197332 0.500000 Mg\n0.802668 0.500000 0.302668 Mg\n0.500000 0.302668 0.802668 Mg\n0.197332 0.500000 0.697332 Mg\n0.500000 0.697332 0.197332 Mg\n0.302668 0.802668 0.500000 Mg\n0.375821 0.375821 0.375821 Mg\n0.624179 0.000000 0.000000 Mg\n0.000000 0.624179 0.000000 Mg\n0.883599 0.694895 0.578494 Mg\n0.624179 0.624179 0.624179 Mg\n0.375821 0.000000 0.000000 Mg\n0.000000 0.375821 0.000000 Mg\n0.000000 0.000000 0.375821 Mg\n0.883599 0.305105 0.188705 Mg\n0.116401 0.694895 0.811295 Mg\n0.305105 0.421506 0.116401 Mg\n0.421506 0.116401 0.305105 Mg\n0.578494 0.883599 0.694895 Mg\n0.305105 0.188705 0.883599 Mg\n0.811295 0.116401 0.694895 Mg\n0.694895 0.578494 0.883599 Mg\n0.188705 0.883599 0.305105 Mg\n0.694895 0.811295 0.116401 Mg\n0.116401 0.305105 0.421506 Mg\n0.243629 0.029448 0.593868 Al\n0.564421 0.970552 0.214181 Al\n0.756371 0.350240 0.785819 Al\n0.649760 0.406132 0.435579 Al\n0.406132 0.435579 0.649760 Al\n0.593868 0.243629 0.029448 Al\n0.970552 0.214181 0.564421 Al\n0.785819 0.756371 0.350240 Al\n0.029448 0.593868 0.243629 Al\n0.214181 0.564421 0.970552 Al\n0.350240 0.785819 0.756371 Al\n0.435579 0.649760 0.406132 Al\n0.756371 0.970552 0.406132 Al\n0.842119 0.098502 0.940621 Al\n0.157881 0.901498 0.059379 Al\n0.098502 0.256383 0.157881 Al\n0.256383 0.157881 0.098502 Al\n0.743617 0.842119 0.901498 Al\n0.098502 0.940621 0.842119 Al\n0.059379 0.157881 0.901498 Al\n0.901498 0.743617 0.842119 Al\n0.940621 0.842119 0.098502 Al\n0.901498 0.059379 0.157881 Al\n0.157881 0.098502 0.256383 Al\n0.842119 0.901498 0.743617 Al\n0.564421 0.350240 0.593868 Al\n0.649760 0.214181 0.243629 Al\n0.785819 0.435579 0.029448 Al\n0.435579 0.029448 0.785819 Al\n0.214181 0.243629 0.649760 Al\n0.029448 0.785819 0.435579 Al\n0.406132 0.756371 0.970552 Al\n0.593868 0.564421 0.350240 Al\n0.350240 0.593868 0.564421 Al\n0.243629 0.649760 0.214181 Al\n0.970552 0.406132 0.756371 Al\n0.685266 0.823747 0.509013 Ag\n0.685266 0.176253 0.861518 Ag\n0.314734 0.823747 0.138482 Ag\n0.176253 0.490987 0.314734 Ag\n0.490987 0.314734 0.176253 Ag\n0.509013 0.685266 0.823747 Ag\n0.176253 0.861518 0.685266 Ag\n0.138482 0.314734 0.823747 Ag\n0.823747 0.509013 0.685266 Ag\n0.861518 0.685266 0.176253 Ag\n0.823747 0.138482 0.314734 Ag\n0.314734 0.176253 0.490987 Ag\n0.000000 0.000000 0.000000 Ag\n",
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],
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"density": 3.407999618166977,
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"volume": 1535.502785744162,
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"formula_full": "Mg32 Al36 Ag13",
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{
"id": "mp-1074772",
"created_at": "2022-09-04T14:41:48.314283Z",
"structure_string": "Mg8 Si4\n1.0\n5.805641 0.000000 0.000000\n2.123902 6.145112 0.000000\n2.389429 0.455350 6.837178\nMg Si\n8 4\ndirect\n0.929404 0.955663 0.176612 Mg\n0.793835 0.837448 0.811057 Mg\n0.326648 0.638037 0.837736 Mg\n0.635044 0.223332 0.547088 Mg\n0.922922 0.467789 0.178901 Mg\n0.187556 0.580175 0.464498 Mg\n0.267756 0.041347 0.421906 Mg\n0.932110 0.295615 0.804574 Mg\n0.681782 0.696858 0.503655 Si\n0.521606 0.333281 0.162243 Si\n0.443352 0.750645 0.128084 Si\n0.358095 0.179811 0.963178 Si\n",
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{
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{
"id": "mp-1185214",
"created_at": "2022-09-04T14:47:10.390874Z",
"structure_string": "Li6 Ni2\n1.0\n2.718312 -4.708255 0.000000\n2.718312 4.708255 0.000000\n0.000000 0.000000 4.465321\nLi Ni\n6 2\ndirect\n0.174594 0.349188 0.250000 Li\n0.650812 0.825406 0.250000 Li\n0.174594 0.825406 0.250000 Li\n0.825406 0.650812 0.750000 Li\n0.349188 0.174594 0.750000 Li\n0.825406 0.174594 0.750000 Li\n0.333333 0.666667 0.750000 Ni\n0.666667 0.333333 0.250000 Ni\n",
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{
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"structure_string": "Rb8 Te4\n1.0\n6.127743 0.000000 0.000000\n0.000000 8.163573 0.000000\n0.000000 0.000000 10.671190\nRb Te\n8 4\ndirect\n0.250000 0.502448 0.742361 Rb\n0.750000 0.497552 0.257639 Rb\n0.750000 0.759708 0.582793 Rb\n0.250000 0.740292 0.082793 Rb\n0.250000 0.240292 0.417207 Rb\n0.250000 0.002448 0.757639 Rb\n0.750000 0.259708 0.917207 Rb\n0.750000 0.997552 0.242361 Rb\n0.250000 0.746735 0.415479 Te\n0.750000 0.753265 0.915479 Te\n0.250000 0.246735 0.084521 Te\n0.750000 0.253265 0.584521 Te\n",
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{
"id": "mp-1023052",
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"structure_string": "Y2 Mg12 Co2\n1.0\n4.879635 0.000000 0.000000\n0.000000 6.225801 0.000000\n0.000000 0.000000 11.358107\nY Mg Co\n2 12 2\ndirect\n0.000000 0.500000 0.307808 Y\n0.000000 0.000000 0.807808 Y\n0.000000 0.257304 0.075145 Mg\n0.000000 0.742696 0.075145 Mg\n0.000000 0.000000 0.338499 Mg\n0.500000 0.754170 0.430833 Mg\n0.500000 0.245830 0.430833 Mg\n0.500000 0.000000 0.177171 Mg\n0.000000 0.757304 0.575145 Mg\n0.000000 0.242696 0.575145 Mg\n0.000000 0.500000 0.838499 Mg\n0.500000 0.254170 0.930833 Mg\n0.500000 0.745830 0.930833 Mg\n0.500000 0.500000 0.677171 Mg\n0.500000 0.500000 0.164566 Co\n0.500000 0.000000 0.664566 Co\n",
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{
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"created_at": "2022-09-04T14:41:32.556163Z",
"structure_string": "Rb4 Te2\n1.0\n3.071117 -5.319331 0.000000\n3.071117 5.319331 0.000000\n0.000000 0.000000 8.148471\nRb Te\n4 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.333333 0.666667 0.250000 Rb\n0.666667 0.333333 0.750000 Rb\n0.666667 0.333333 0.250000 Te\n0.333333 0.666667 0.750000 Te\n",
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"id": "mp-680539",
"created_at": "2022-09-04T14:40:11.641484Z",
"structure_string": "K22 In12 Bi18\n1.0\n12.286482 0.000000 0.000000\n3.226188 13.177382 0.000000\n6.128470 1.768143 12.412730\nK In Bi\n22 12 18\ndirect\n0.450789 0.254465 0.709388 K\n0.549211 0.745535 0.290612 K\n0.700572 0.691607 0.513912 K\n0.203405 0.456045 0.193490 K\n0.796595 0.543955 0.806510 K\n0.939160 0.011359 0.381545 K\n0.940857 0.284758 0.220876 K\n0.957700 0.256343 0.714070 K\n0.609926 0.990203 0.072362 K\n0.390074 0.009797 0.927638 K\n0.593873 0.978594 0.591047 K\n0.299428 0.308393 0.486088 K\n0.375959 0.546840 0.809366 K\n0.410163 0.718946 0.070556 K\n0.060840 0.988641 0.618455 K\n0.624041 0.453160 0.190634 K\n0.059143 0.715242 0.779124 K\n0.406127 0.021406 0.408953 K\n0.000000 0.500000 0.000000 K\n0.589837 0.281054 0.929444 K\n0.042300 0.743657 0.285930 K\n0.000000 0.000000 0.000000 K\n0.707311 0.144741 0.204902 In\n0.122128 0.242655 0.888193 In\n0.292689 0.855259 0.795098 In\n0.628198 0.447382 0.459993 In\n0.208589 0.785570 0.452555 In\n0.791411 0.214430 0.547445 In\n0.066199 0.550644 0.537831 In\n0.263923 0.152785 0.206919 In\n0.736077 0.847215 0.793081 In\n0.371802 0.552618 0.540007 In\n0.877872 0.757345 0.111807 In\n0.933801 0.449356 0.462169 In\n0.634989 0.229512 0.419917 Bi\n0.154593 0.721584 0.000657 Bi\n0.456430 0.252588 0.214105 Bi\n0.273480 0.927500 0.237829 Bi\n0.693063 0.410392 0.654694 Bi\n0.266343 0.283704 0.997666 Bi\n0.306937 0.589608 0.345306 Bi\n0.365011 0.770488 0.580083 Bi\n0.066670 0.229100 0.424977 Bi\n0.156725 0.449262 0.720942 Bi\n0.726520 0.072500 0.762171 Bi\n0.843275 0.550738 0.279058 Bi\n0.933330 0.770900 0.575023 Bi\n0.758065 0.917974 0.272887 Bi\n0.543570 0.747412 0.785895 Bi\n0.241935 0.082026 0.727113 Bi\n0.845407 0.278416 0.999343 Bi\n0.733657 0.716296 0.002334 Bi\n",
"nsites": 52,
"nelements": 3,
"elements": [
"K",
"In",
"Bi"
],
"chemical_system": "Bi-In-K",
"density": 4.957346414961774,
"density_atomic": 0.025874939928745174,
"volume": 2009.6665013792665,
"volume_molar": 23.27402798454361,
"formula_full": "K22 In12 Bi18",
"formula_reduced": "K11(In2Bi3)3",
"formula_anonymous": "A6B9C11",
"energy": -144.67025927,
"energy_per_atom": -2.7821203705769233,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.67025927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.940000Z",
"spacegroup": 2
}
]
}