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{
"id": "mp-33104",
"created_at": "2022-09-04T14:45:32.884360Z",
"structure_string": "Sm4 O2\n1.0\n-2.454625 2.454625 5.472343\n2.454625 -2.454625 5.472343\n2.454625 2.454625 -5.472343\nSm O\n4 2\ndirect\n0.734693 0.734693 0.000000 Sm\n0.265307 0.265307 0.000000 Sm\n0.015307 0.515307 0.500000 Sm\n0.484693 0.984693 0.500000 Sm\n0.500000 0.500000 0.000000 O\n0.250000 0.750000 0.500000 O\n",
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{
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"structure_string": "Li1 Cr1 Co2 O6\n1.0\n5.905561 -2.837937 -0.021200\n0.646586 2.835642 -0.021340\n-1.448332 0.284961 5.789281\nLi Cr Co O\n1 1 2 6\ndirect\n0.330040 0.662395 0.830873 Li\n0.329218 0.666494 0.333447 Cr\n0.680315 0.360145 0.654753 Co\n0.991712 0.984918 0.007932 Co\n0.008542 0.501619 0.214335 O\n0.360798 0.192666 0.573044 O\n0.298664 0.143568 0.094018 O\n0.687725 0.816761 0.882242 O\n0.655571 0.857273 0.447598 O\n0.990749 0.480827 0.795092 O\n",
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{
"id": "mp-1210840",
"created_at": "2022-09-04T14:45:32.574660Z",
"structure_string": "Na4 Os2 O16\n1.0\n10.155352 0.000000 0.000000\n0.000000 5.672206 0.000000\n0.000000 0.424196 6.344087\nNa Os O\n4 2 16\ndirect\n0.396955 0.193068 0.311997 Na\n0.896955 0.806932 0.688003 Na\n0.418261 0.795158 0.744178 Na\n0.918261 0.204842 0.255822 Na\n0.171758 0.734196 0.294450 Os\n0.671758 0.265804 0.705550 Os\n0.775614 0.617153 0.153469 O\n0.275614 0.382847 0.846531 O\n0.426541 0.862966 0.103179 O\n0.926541 0.137034 0.896821 O\n0.112569 0.438016 0.301234 O\n0.612569 0.561984 0.698766 O\n0.339453 0.589693 0.258647 O\n0.839453 0.410307 0.741353 O\n0.248622 0.893327 0.495270 O\n0.748622 0.106673 0.504730 O\n0.010012 0.837185 0.368168 O\n0.510012 0.162815 0.631832 O\n0.162312 0.422640 0.781920 O\n0.662312 0.577360 0.218080 O\n0.179902 0.883846 0.043620 O\n0.679902 0.116154 0.956380 O\n",
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"volume": 365.44002026169574,
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"formula_full": "Na4 Os2 O16",
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"spacegroup": 4
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{
"id": "mp-1291001",
"created_at": "2022-09-04T14:45:32.669502Z",
"structure_string": "Li16 Mn4 O12\n1.0\n-0.007024 5.098255 0.004699\n-5.234624 2.555737 -0.286828\n-0.346286 -2.537385 12.716385\nLi Mn O\n16 4 12\ndirect\n0.972727 0.221998 0.461117 Li\n0.972641 0.722032 0.961106 Li\n0.265512 0.971396 0.210930 Li\n0.265481 0.471391 0.710892 Li\n0.882960 0.870797 0.320282 Li\n0.882962 0.370743 0.820266 Li\n0.564842 0.621327 0.069949 Li\n0.564813 0.121297 0.569956 Li\n0.511864 0.826096 0.415395 Li\n0.511810 0.326046 0.915378 Li\n0.075443 0.577069 0.164749 Li\n0.075416 0.077083 0.664710 Li\n0.712653 0.540292 0.266707 Li\n0.712569 0.040299 0.766673 Li\n0.014147 0.289158 0.016274 Li\n0.014127 0.789213 0.516280 Li\n0.333560 0.900236 0.868541 Mn\n0.632736 0.153939 0.122386 Mn\n0.333619 0.400140 0.368736 Mn\n0.632917 0.653921 0.622326 Mn\n0.673744 0.094971 0.429472 O\n0.673798 0.594849 0.929431 O\n0.660634 0.843931 0.179443 O\n0.660552 0.343893 0.679384 O\n0.293585 0.698020 0.291097 O\n0.293502 0.197913 0.791028 O\n0.299578 0.446949 0.041297 O\n0.299682 0.946821 0.541295 O\n0.930393 0.539831 0.414439 O\n0.930251 0.039892 0.914361 O\n0.944318 0.290109 0.164777 O\n0.944286 0.790132 0.664728 O\n",
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"elements": [
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"density": 2.5554499427850472,
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"volume": 339.7176508183273,
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"formula_full": "Li16 Mn4 O12",
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"formula_anonymous": "AB3C4",
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"spacegroup": 1
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{
"id": "mp-775938",
"created_at": "2022-09-04T14:45:32.687790Z",
"structure_string": "Ti12 O24\n1.0\n4.610237 0.000000 0.000000\n0.000000 5.566010 0.000000\n0.000000 0.000000 14.967583\nTi O\n12 24\ndirect\n0.001562 0.349796 0.083497 Ti\n0.000000 0.036121 0.250000 Ti\n0.998438 0.349796 0.416503 Ti\n0.000000 0.963879 0.750000 Ti\n0.001562 0.650204 0.583497 Ti\n0.998438 0.650204 0.916503 Ti\n0.498438 0.150204 0.583497 Ti\n0.500000 0.536121 0.250000 Ti\n0.500000 0.463879 0.750000 Ti\n0.501562 0.150204 0.916503 Ti\n0.501562 0.849796 0.416503 Ti\n0.498438 0.849796 0.083497 Ti\n0.205518 0.632201 0.030133 O\n0.205518 0.367799 0.530133 O\n0.274605 0.166139 0.695861 O\n0.274605 0.833861 0.195861 O\n0.211477 0.086751 0.363336 O\n0.211477 0.913249 0.863336 O\n0.288523 0.586751 0.363336 O\n0.288523 0.413249 0.863336 O\n0.225395 0.333861 0.195861 O\n0.225395 0.666139 0.695861 O\n0.294482 0.867799 0.530133 O\n0.294482 0.132201 0.030133 O\n0.705518 0.132201 0.469867 O\n0.705518 0.867799 0.969867 O\n0.774605 0.333861 0.304139 O\n0.774605 0.666139 0.804139 O\n0.711477 0.586751 0.136664 O\n0.711477 0.413249 0.636664 O\n0.788523 0.086751 0.136664 O\n0.788523 0.913249 0.636664 O\n0.725395 0.166139 0.804139 O\n0.725395 0.833861 0.304139 O\n0.794482 0.367799 0.969867 O\n0.794482 0.632201 0.469867 O\n",
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"elements": [
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"density": 4.143547106078684,
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"volume": 384.07753817700325,
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"formula_full": "Ti12 O24",
"formula_reduced": "TiO2",
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"spacegroup": 60
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{
"id": "mp-1213779",
"created_at": "2022-09-04T14:45:32.853812Z",
"structure_string": "Cr3 N1 O8\n1.0\n4.445969 2.722507 -0.372101\n4.445969 -2.722507 -0.372101\n-0.132166 0.000000 -8.156796\nCr N O\n3 1 8\ndirect\n0.000000 0.000000 0.000000 Cr\n0.367087 0.367087 0.808953 Cr\n0.632913 0.632913 0.191047 Cr\n0.000000 0.000000 0.500000 N\n0.316141 0.316141 0.626146 O\n0.683859 0.683859 0.373854 O\n0.730246 0.220029 0.837770 O\n0.269754 0.779971 0.162230 O\n0.779971 0.269754 0.162230 O\n0.220029 0.730246 0.837770 O\n0.218770 0.218770 0.944411 O\n0.781230 0.781230 0.055589 O\n",
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"formula_full": "Cr3 N1 O8",
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{
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"structure_string": "H12 C4 S2 O8\n1.0\n0.000000 0.000000 6.280794\n6.440222 0.000000 3.140397\n0.000000 9.081303 3.140397\nH C S O\n12 4 2 8\ndirect\n0.103568 0.327759 0.170494 H\n0.601821 0.672241 0.829506 H\n0.181327 0.172241 0.670494 H\n0.024062 0.827759 0.329506 H\n0.323958 0.410281 0.037826 H\n0.772065 0.589719 0.962174 H\n0.484239 0.089719 0.537826 H\n0.111783 0.910281 0.462174 H\n0.219080 0.242693 0.982637 H\n0.444410 0.757307 0.017363 H\n0.211773 0.257307 0.482637 H\n0.951718 0.742693 0.517363 H\n0.263301 0.284480 0.071948 C\n0.619729 0.715520 0.928052 C\n0.297781 0.215520 0.571948 C\n0.085249 0.784480 0.428052 C\n0.722263 0.000000 0.000000 S\n0.472263 0.500000 0.500000 S\n0.796170 0.156051 0.917676 O\n0.869896 0.843949 0.082324 O\n0.702221 0.343949 0.417676 O\n0.463846 0.656051 0.582324 O\n0.455517 0.102903 0.117001 O\n0.675421 0.897097 0.882999 O\n0.308419 0.397097 0.617001 O\n0.322518 0.602903 0.382999 O\n",
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{
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"structure_string": "Tm1 Cd1 Hg2\n1.0\n0.000000 3.598918 3.598918\n3.598918 0.000000 3.598918\n3.598918 3.598918 0.000000\nTm Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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"structure_string": "Mg6 Co1 Sn1 O8\n1.0\n8.861568 0.000000 0.000000\n0.000000 4.396345 0.000000\n0.000000 0.000000 4.396345\nMg Co Sn O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.231211 0.000000 0.500000 Mg\n0.768789 0.000000 0.500000 Mg\n0.231211 0.500000 0.000000 Mg\n0.768789 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Sn\n0.245168 0.000000 0.000000 O\n0.754832 0.000000 0.000000 O\n0.249953 0.500000 0.500000 O\n0.750047 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 171.27505138875648,
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"formula_full": "Mg6 Co1 Sn1 O8",
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{
"id": "mp-1357031",
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"structure_string": "Nb6 Tl2 Cu2 Cl18\n1.0\n9.378582 0.000000 0.000000\n-0.999985 9.333050 0.000000\n-2.468615 -4.916534 7.626438\nNb Tl Cu Cl\n6 2 2 18\ndirect\n0.141719 0.180225 0.020353 Nb\n0.858281 0.819775 0.979647 Nb\n0.866551 0.050109 0.106800 Nb\n0.133449 0.949891 0.893200 Nb\n0.139737 0.823807 0.249629 Nb\n0.860263 0.176193 0.750371 Nb\n0.660256 0.714706 0.518296 Tl\n0.339744 0.285294 0.481704 Tl\n0.620244 0.360094 0.190019 Cu\n0.379756 0.639906 0.809981 Cu\n0.331247 0.004678 0.320642 Cl\n0.668753 0.995322 0.679358 Cl\n0.330189 0.599120 0.572552 Cl\n0.669811 0.400880 0.427448 Cl\n0.322527 0.730967 0.170366 Cl\n0.677473 0.269033 0.829634 Cl\n0.006427 0.848138 0.419009 Cl\n0.993573 0.151862 0.580991 Cl\n0.010672 0.271064 0.150583 Cl\n0.989328 0.728936 0.849417 Cl\n0.331976 0.409877 0.052151 Cl\n0.668024 0.590123 0.947849 Cl\n0.695786 0.106889 0.246071 Cl\n0.304214 0.893111 0.753929 Cl\n0.323287 0.152847 0.899849 Cl\n0.676713 0.847153 0.100151 Cl\n0.000850 0.420579 0.730325 Cl\n0.999150 0.579421 0.269675 Cl\n",
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{
"id": "mp-760773",
"created_at": "2022-09-04T14:45:32.674676Z",
"structure_string": "Li2 Cu4 F14\n1.0\n-5.286446 0.000000 0.000000\n2.620023 6.054482 0.000000\n-0.022134 -0.782713 -7.172206\nLi Cu F\n2 4 14\ndirect\n0.012618 0.000512 0.250790 Li\n0.994606 0.011214 0.759488 Li\n0.363261 0.700353 0.285465 Cu\n0.663958 0.298801 0.214344 Cu\n0.343959 0.701939 0.785038 Cu\n0.638306 0.294806 0.714518 Cu\n0.775581 0.299959 0.466995 F\n0.472773 0.699375 0.031848 F\n0.362041 0.001284 0.249105 F\n0.598372 0.581895 0.701846 F\n0.882311 0.156792 0.111064 F\n0.281882 0.159778 0.615936 F\n0.974946 0.584733 0.200516 F\n0.015677 0.415618 0.796770 F\n0.720194 0.840944 0.385056 F\n0.388975 0.413831 0.300046 F\n0.123335 0.836211 0.882215 F\n0.636937 0.002896 0.748549 F\n0.226518 0.700783 0.533358 F\n0.523746 0.298273 0.967049 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.8630675395242893,
"density_atomic": 0.08712372751913947,
"volume": 229.55858948535428,
"volume_molar": 6.912170692739298,
"formula_full": "Li2 Cu4 F14",
"formula_reduced": "LiCu2F7",
"formula_anonymous": "AB2C7",
"energy": -85.57384760000002,
"energy_per_atom": -4.278692380000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.1058476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0030027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.767000Z",
"spacegroup": 1
},
{
"id": "mp-1235276",
"created_at": "2022-09-04T14:45:32.702082Z",
"structure_string": "Rb2 Ba8 Li1 Sb6 O2\n1.0\n8.261246 0.111165 -4.015050\n-1.778518 8.068297 -4.015050\n-0.019302 -0.024354 10.757225\nRb Ba Li Sb O\n2 8 1 6 2\ndirect\n0.000627 0.010610 0.000000 Rb\n0.510610 0.500627 0.000000 Rb\n0.502569 0.693433 0.703829 Ba\n0.193433 0.002569 0.703829 Ba\n0.798739 0.989604 0.296171 Ba\n0.979453 0.479453 0.651456 Ba\n0.489604 0.298739 0.296171 Ba\n0.696615 0.196615 0.696263 Ba\n0.000352 0.500352 0.303737 Ba\n0.327998 0.827998 0.348544 Ba\n0.178542 0.678542 0.000000 Li\n0.893963 0.622255 0.000000 Sb\n0.630086 0.130086 0.000000 Sb\n0.122255 0.393963 0.000000 Sb\n0.376725 0.876725 0.000000 Sb\n0.250632 0.250632 0.500000 Sb\n0.750632 0.750632 0.500000 Sb\n0.739988 0.239988 0.489956 O\n0.250032 0.750032 0.510044 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Ba",
"Li",
"Sb",
"O"
],
"chemical_system": "Ba-Li-O-Rb-Sb",
"density": 4.718779039829687,
"density_atomic": 0.026479267783893787,
"volume": 717.5424998555621,
"volume_molar": 22.742852291644606,
"formula_full": "Rb2 Ba8 Li1 Sb6 O2",
"formula_reduced": "Rb2Ba8Li(Sb3O)2",
"formula_anonymous": "AB2C2D6E8",
"energy": -78.88104992,
"energy_per_atom": -4.151634206315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.35504992,
"band_gap": 0.0115000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0018184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.212000Z",
"spacegroup": 42
}
]
}