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{
"id": "mp-1181809",
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"structure_string": "Cr4 N4 O14\n1.0\n4.226393 6.359989 0.000000\n-4.226393 6.359989 0.000000\n0.000000 0.115691 8.759900\nCr N O\n4 4 14\ndirect\n0.067204 0.736896 0.623456 Cr\n0.263104 0.932796 0.876544 Cr\n0.932796 0.263104 0.376544 Cr\n0.736896 0.067204 0.123456 Cr\n0.078130 0.488977 0.180368 N\n0.511023 0.921870 0.319632 N\n0.921870 0.511023 0.819632 N\n0.488977 0.078130 0.680368 N\n0.251553 0.637475 0.517213 O\n0.362525 0.748447 0.982787 O\n0.748447 0.362525 0.482787 O\n0.637475 0.251553 0.017213 O\n0.055333 0.528762 0.760790 O\n0.471238 0.944667 0.739210 O\n0.944667 0.471238 0.239210 O\n0.528762 0.055333 0.260790 O\n0.866622 0.815583 0.535036 O\n0.184417 0.133378 0.964964 O\n0.133378 0.184417 0.464964 O\n0.815583 0.866622 0.035036 O\n0.090601 0.909399 0.750000 O\n0.909399 0.090601 0.250000 O\n",
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{
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{
"id": "mp-1198756",
"created_at": "2022-09-04T14:40:03.701371Z",
"structure_string": "Nd12 In4 S24\n1.0\n4.006047 0.000000 0.000000\n0.000000 13.800912 0.000000\n0.000000 0.000000 16.879310\nNd In S\n12 4 24\ndirect\n0.254480 0.037122 0.778267 Nd\n0.254480 0.962878 0.221733 Nd\n0.745520 0.462878 0.278267 Nd\n0.745520 0.537122 0.721733 Nd\n0.260567 0.247603 0.609338 Nd\n0.260567 0.752397 0.390662 Nd\n0.739433 0.252397 0.109338 Nd\n0.739433 0.747603 0.890662 Nd\n0.746662 0.309318 0.856308 Nd\n0.746662 0.690682 0.143692 Nd\n0.253338 0.190682 0.356308 Nd\n0.253338 0.809318 0.643692 Nd\n0.753888 0.000000 0.500000 In\n0.246112 0.500000 0.000000 In\n0.405776 0.500000 0.500000 In\n0.594224 0.000000 0.000000 In\n0.765834 0.397778 0.590310 S\n0.765834 0.602222 0.409690 S\n0.234166 0.102222 0.090310 S\n0.234166 0.897778 0.909690 S\n0.245447 0.311115 0.982148 S\n0.245447 0.688885 0.017852 S\n0.754553 0.188885 0.482148 S\n0.754553 0.811115 0.517852 S\n0.752772 0.107047 0.889065 S\n0.752772 0.892953 0.110935 S\n0.247228 0.392953 0.389065 S\n0.247228 0.607047 0.610935 S\n0.757389 0.178065 0.717760 S\n0.757389 0.821935 0.282240 S\n0.242611 0.321935 0.217760 S\n0.242611 0.678065 0.782240 S\n0.247770 0.385748 0.755585 S\n0.247770 0.614252 0.244415 S\n0.752230 0.114252 0.255585 S\n0.752230 0.885748 0.744415 S\n0.254245 0.020644 0.603625 S\n0.254245 0.979356 0.396375 S\n0.745755 0.479356 0.103625 S\n0.745755 0.520644 0.896375 S\n",
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"formula_full": "Nd12 In4 S24",
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"spacegroup": 18
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{
"id": "mp-1113506",
"created_at": "2022-09-04T14:39:46.349124Z",
"structure_string": "Na3 Sm1 Cl6\n1.0\n0.000000 5.381398 5.381398\n5.381398 0.000000 5.381398\n5.381398 5.381398 0.000000\nNa Sm Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.751169 0.248831 0.248831 Cl\n0.248831 0.248831 0.751169 Cl\n0.248831 0.751169 0.751169 Cl\n0.248831 0.751169 0.248831 Cl\n0.751169 0.248831 0.751169 Cl\n0.751169 0.751169 0.248831 Cl\n",
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"volume": 311.6845927208256,
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"formula_full": "Na3 Sm1 Cl6",
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"energy": -41.84962163,
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{
"id": "mp-758779",
"created_at": "2022-09-04T14:39:44.813974Z",
"structure_string": "Li6 Mn6 F18\n1.0\n-5.936964 0.000000 0.000000\n2.968015 5.143293 0.000000\n0.018046 -0.003586 -11.676956\nLi Mn F\n6 6 18\ndirect\n0.329609 0.001003 0.746714 Li\n0.003982 0.325161 0.746074 Li\n0.334276 0.329279 0.244920 Li\n0.678454 0.000317 0.245674 Li\n0.678610 0.674886 0.746177 Li\n0.008089 0.672707 0.244828 Li\n0.339455 0.668151 0.027875 Mn\n0.340462 0.667621 0.529163 Mn\n0.007317 0.000664 0.494057 Mn\n0.672163 0.334748 0.963100 Mn\n0.673748 0.334400 0.462189 Mn\n0.005198 0.001191 0.999800 Mn\n0.051125 0.690719 0.417728 F\n0.963142 0.645083 0.073049 F\n0.314048 0.958281 0.919524 F\n0.360081 0.043955 0.571946 F\n0.048255 0.352635 0.919406 F\n0.964590 0.311840 0.571644 F\n0.338993 0.667510 0.712082 F\n0.340358 0.667298 0.211202 F\n0.006736 0.000438 0.242334 F\n0.004159 0.999887 0.744796 F\n0.653133 0.957512 0.418071 F\n0.317822 0.354733 0.417766 F\n0.693028 0.044461 0.073139 F\n0.361974 0.314352 0.073022 F\n0.653957 0.692868 0.919457 F\n0.696484 0.647131 0.571795 F\n0.670458 0.333453 0.780215 F\n0.674095 0.334091 0.279151 F\n",
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"formula_full": "Li6 Mn6 F18",
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"updated_at": "2021-11-28T01:34:27.249000Z",
"spacegroup": 143
},
{
"id": "mp-1032037",
"created_at": "2022-09-04T14:39:49.522649Z",
"structure_string": "Ba1 Mg6 Zn1 O8\n1.0\n8.737309 0.000000 0.000000\n-0.000000 4.706351 0.000000\n0.000000 0.000000 4.706351\nBa Mg Zn O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.233402 -0.000000 0.500000 Mg\n0.766598 0.000000 0.500000 Mg\n0.233402 0.500000 -0.000000 Mg\n0.766598 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.217529 0.000000 0.000000 O\n0.782471 -0.000000 -0.000000 O\n0.248017 0.500000 0.500000 O\n0.751983 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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"formula_full": "Ba1 Mg6 Zn1 O8",
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"formula_anonymous": "ABC6D8",
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"spacegroup": 123
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{
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"structure_string": "Mo2 W1 Se2 S4\n1.0\n1.617095 -2.800890 0.000000\n1.617095 2.800890 0.000000\n0.000000 0.000000 29.693243\nMo W Se S\n2 1 2 4\ndirect\n0.333333 0.666667 0.768648 Mo\n0.333333 0.666667 0.231352 Mo\n0.666667 0.333333 0.000000 W\n0.333333 0.666667 0.057794 Se\n0.333333 0.666667 0.942206 Se\n0.666667 0.333333 0.716426 S\n0.666667 0.333333 0.179124 S\n0.666667 0.333333 0.820876 S\n0.666667 0.333333 0.283574 S\n",
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{
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{
"id": "mp-865716",
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"structure_string": "Yb2 Cl4\n1.0\n6.389177 0.000000 0.000000\n0.000000 6.389177 0.000000\n0.000000 0.000000 4.158021\nYb Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.303275 0.303275 0.000000 Cl\n0.696725 0.696725 0.000000 Cl\n0.196725 0.803275 0.500000 Cl\n0.803275 0.196725 0.500000 Cl\n",
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{
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{
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"structure_string": "K6 Ge2 P2 C2 O14\n1.0\n7.344572 0.000000 0.000000\n0.000000 5.598451 0.000000\n0.000000 0.239771 10.002423\nK Ge P C O\n6 2 2 2 14\ndirect\n0.250000 0.762875 0.917022 K\n0.001872 0.255758 0.739663 K\n0.498128 0.255758 0.739663 K\n0.501872 0.744242 0.260337 K\n0.998128 0.744242 0.260337 K\n0.750000 0.237125 0.082978 K\n0.750000 0.778035 0.628404 Ge\n0.250000 0.221965 0.371596 Ge\n0.250000 0.709444 0.582450 P\n0.750000 0.290556 0.417550 P\n0.750000 0.737951 0.926825 C\n0.250000 0.262049 0.073175 C\n0.250000 0.268220 0.942325 O\n0.750000 0.943396 0.862472 O\n0.750000 0.540260 0.861193 O\n0.077675 0.769971 0.666008 O\n0.422325 0.769971 0.666008 O\n0.250000 0.434268 0.554245 O\n0.750000 0.148312 0.554959 O\n0.250000 0.851688 0.445041 O\n0.750000 0.565732 0.445755 O\n0.577675 0.230029 0.333992 O\n0.922325 0.230029 0.333992 O\n0.250000 0.459740 0.138807 O\n0.250000 0.056604 0.137528 O\n0.750000 0.731780 0.057675 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Ge",
"P",
"C",
"O"
],
"chemical_system": "C-Ge-K-O-P",
"density": 2.7851705093761487,
"density_atomic": 0.06321698177483556,
"volume": 411.28189404242767,
"volume_molar": 9.526144069088097,
"formula_full": "K6 Ge2 P2 C2 O14",
"formula_reduced": "K3GePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -172.12012776,
"energy_per_atom": -6.620004913846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.50212776,
"band_gap": 3.5577,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.868000Z",
"spacegroup": 11
},
{
"id": "mp-1232089",
"created_at": "2022-09-04T14:40:03.296496Z",
"structure_string": "Tm16 Mg8 Se32\n1.0\n7.821672 0.000000 0.000000\n0.000000 13.122735 0.000000\n0.000000 0.000000 13.387312\nTm Mg Se\n16 8 32\ndirect\n0.883864 0.107725 0.686346 Tm\n0.116136 0.892275 0.186346 Tm\n0.883864 0.392275 0.186346 Tm\n0.116136 0.607725 0.686346 Tm\n0.382297 0.126934 0.326184 Tm\n0.617703 0.873066 0.826184 Tm\n0.382297 0.373066 0.826184 Tm\n0.617703 0.626934 0.326184 Tm\n0.630347 0.133704 0.990450 Tm\n0.369653 0.866296 0.490450 Tm\n0.630347 0.366296 0.490450 Tm\n0.369653 0.633704 0.990450 Tm\n0.130297 0.133741 0.991221 Tm\n0.869703 0.866259 0.491221 Tm\n0.130297 0.366259 0.491221 Tm\n0.869703 0.633741 0.991221 Tm\n0.382916 0.111540 0.690477 Mg\n0.617084 0.888460 0.190477 Mg\n0.382916 0.388460 0.190477 Mg\n0.617084 0.611540 0.690477 Mg\n0.879429 0.126234 0.321468 Mg\n0.120571 0.873766 0.821468 Mg\n0.879429 0.373766 0.821468 Mg\n0.120571 0.626234 0.321468 Mg\n0.876880 0.013925 0.877448 Se\n0.123120 0.986075 0.377448 Se\n0.876880 0.486075 0.377448 Se\n0.123120 0.513925 0.877448 Se\n0.377087 0.033775 0.131028 Se\n0.622913 0.966225 0.631028 Se\n0.377087 0.466225 0.631028 Se\n0.622913 0.533775 0.131028 Se\n0.375385 0.022234 0.870760 Se\n0.624615 0.977766 0.370760 Se\n0.375385 0.477766 0.370760 Se\n0.624615 0.522234 0.870760 Se\n0.875805 0.043417 0.135542 Se\n0.124195 0.956583 0.635542 Se\n0.875805 0.456583 0.635542 Se\n0.124195 0.543417 0.135542 Se\n0.880994 0.211619 0.504325 Se\n0.119006 0.788381 0.004325 Se\n0.880994 0.288381 0.004325 Se\n0.119006 0.711619 0.504325 Se\n0.380786 0.213106 0.517477 Se\n0.619214 0.786894 0.017477 Se\n0.380786 0.286894 0.017477 Se\n0.619214 0.713106 0.517477 Se\n0.131095 0.231530 0.776420 Se\n0.868905 0.768470 0.276420 Se\n0.131095 0.268470 0.276420 Se\n0.868905 0.731530 0.776420 Se\n0.634333 0.232327 0.777855 Se\n0.365667 0.767673 0.277855 Se\n0.634333 0.267673 0.277855 Se\n0.365667 0.732327 0.777855 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tm",
"density": 6.554808839063482,
"density_atomic": 0.04075404148808985,
"volume": 1374.096849176681,
"volume_molar": 14.776794006454399,
"formula_full": "Tm16 Mg8 Se32",
"formula_reduced": "Tm2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -303.09774693,
"energy_per_atom": -5.412459766607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.99374693,
"band_gap": 1.1778,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.612000Z",
"spacegroup": 29
}
]
}