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{
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{
"id": "mp-1227944",
"created_at": "2022-09-04T14:42:58.088012Z",
"structure_string": "Ba1 In1 Ge1\n1.0\n2.356306 -4.081242 0.000000\n2.356306 4.081242 0.000000\n0.000000 0.000000 5.094370\nBa In Ge\n1 1 1\ndirect\n0.000000 0.000000 0.006744 Ba\n0.333333 0.666667 0.535560 In\n0.666667 0.333333 0.457697 Ge\n",
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{
"id": "mp-1358036",
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"structure_string": "Mg6 Ag12 O24\n1.0\n3.239578 5.399966 0.000000\n-3.239578 5.399966 0.000000\n0.000000 0.169643 15.492807\nMg Ag O\n6 12 24\ndirect\n0.154079 0.154079 0.958082 Mg\n0.833372 0.833372 0.666006 Mg\n0.666077 0.666077 0.833203 Mg\n0.166653 0.166653 0.334215 Mg\n0.000115 0.000115 0.500296 Mg\n0.331683 0.331683 0.166538 Mg\n0.162890 0.666444 0.832103 Ag\n0.489596 0.489596 0.621186 Ag\n0.499578 0.499578 0.999248 Ag\n0.666444 0.162890 0.832103 Ag\n0.500077 0.999744 0.500155 Ag\n0.822265 0.822265 0.290960 Ag\n0.999744 0.500077 0.500155 Ag\n0.840748 0.329836 0.168016 Ag\n0.175955 0.175955 0.709869 Ag\n0.329836 0.840748 0.168016 Ag\n0.510799 0.510799 0.377357 Ag\n0.839148 0.839148 0.043365 Ag\n0.347475 0.803004 0.912640 O\n0.497341 0.497341 0.765079 O\n0.803004 0.347475 0.912640 O\n0.333254 0.333254 0.913461 O\n0.691130 0.117652 0.577348 O\n0.987494 0.987494 0.752735 O\n0.831191 0.831191 0.430024 O\n0.546635 0.976214 0.755748 O\n0.117652 0.691130 0.577348 O\n0.834561 0.834561 0.901357 O\n0.682105 0.682105 0.578119 O\n0.976214 0.546635 0.755748 O\n0.026597 0.451885 0.243809 O\n0.318394 0.318394 0.422265 O\n0.881172 0.309872 0.423270 O\n0.451885 0.026597 0.243809 O\n0.171038 0.171038 0.088867 O\n0.168704 0.168704 0.569975 O\n0.013632 0.013632 0.247801 O\n0.309872 0.881172 0.423270 O\n0.654019 0.654019 0.090183 O\n0.214793 0.646844 0.088272 O\n0.502178 0.502178 0.237395 O\n0.646844 0.214793 0.088272 O\n",
"nsites": 42,
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"elements": [
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"volume": 542.0502795961601,
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"formula_full": "Mg6 Ag12 O24",
"formula_reduced": "Mg(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -205.61641581,
"energy_per_atom": -4.895628947857143,
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"spacegroup": 8
},
{
"id": "mp-862635",
"created_at": "2022-09-04T14:42:57.208932Z",
"structure_string": "Sc1 Sb1 Rh2\n1.0\n0.000000 3.237621 3.237621\n3.237621 0.000000 3.237621\n3.237621 3.237621 0.000000\nSc Sb Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"density": 9.1137839535697,
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"volume": 67.87471525409246,
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"formula_full": "Sc1 Sb1 Rh2",
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"formula_anonymous": "ABC2",
"energy": -28.32942583,
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"updated_at": "2021-11-28T01:36:02.857000Z",
"spacegroup": 225
},
{
"id": "mp-33326",
"created_at": "2022-09-04T14:42:59.954345Z",
"structure_string": "Li24 Mn8 P16\n1.0\n5.778731 0.000000 0.000000\n0.000000 11.537276 0.000000\n0.000000 0.000000 11.594732\nLi Mn P\n24 8 16\ndirect\n0.002046 0.625003 0.752574 Li\n0.001762 0.875078 0.749153 Li\n0.998238 0.875078 0.250847 Li\n0.995183 0.375722 0.745279 Li\n0.004817 0.375722 0.254721 Li\n0.500000 0.369651 0.000000 Li\n0.504958 0.875865 0.748407 Li\n0.504817 0.624278 0.745279 Li\n0.495042 0.875865 0.251593 Li\n0.500000 0.130543 0.000000 Li\n0.497954 0.374997 0.752574 Li\n0.501762 0.124922 0.250847 Li\n0.498238 0.124922 0.749153 Li\n0.500000 0.124514 0.500000 Li\n0.502046 0.374997 0.247426 Li\n0.500000 0.625256 0.500000 Li\n0.495183 0.624278 0.254721 Li\n0.000000 0.869457 0.000000 Li\n0.004958 0.124135 0.251593 Li\n0.995042 0.124135 0.748407 Li\n0.000000 0.875486 0.500000 Li\n0.000000 0.630349 0.000000 Li\n0.997954 0.625003 0.247426 Li\n0.000000 0.374744 0.500000 Li\n0.500000 0.880741 0.000000 Mn\n0.500000 0.875047 0.500000 Mn\n0.500000 0.375013 0.500000 Mn\n0.500000 0.618947 0.000000 Mn\n0.000000 0.119259 0.000000 Mn\n0.000000 0.124953 0.500000 Mn\n0.000000 0.381053 0.000000 Mn\n0.000000 0.624987 0.500000 Mn\n0.283511 0.749993 0.886638 P\n0.246301 0.749461 0.386041 P\n0.216489 0.250007 0.886638 P\n0.253699 0.250539 0.386041 P\n0.250000 0.000000 0.112784 P\n0.250000 0.000000 0.614557 P\n0.250000 0.500000 0.113171 P\n0.250000 0.500000 0.613892 P\n0.716489 0.749993 0.113362 P\n0.750000 0.000000 0.887216 P\n0.753699 0.749461 0.613959 P\n0.750000 0.000000 0.385443 P\n0.783511 0.250007 0.113362 P\n0.750000 0.500000 0.886829 P\n0.746301 0.250539 0.613959 P\n0.750000 0.500000 0.386108 P\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Mn",
"P"
],
"chemical_system": "Li-Mn-P",
"density": 2.366484009710677,
"density_atomic": 0.06209330292739522,
"volume": 773.030226079706,
"volume_molar": 9.698535069138776,
"formula_full": "Li24 Mn8 P16",
"formula_reduced": "Li3MnP2",
"formula_anonymous": "AB2C3",
"energy": -230.96411094,
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"updated_at": "2021-11-28T01:36:03.760000Z",
"spacegroup": 17
},
{
"id": "mp-1214097",
"created_at": "2022-09-04T14:43:00.216339Z",
"structure_string": "Ce8 Mg2\n1.0\n0.000000 5.488861 5.488861\n5.488861 0.000000 5.488861\n5.488861 5.488861 0.000000\nCe Mg\n8 2\ndirect\n0.408774 0.408774 0.408774 Ce\n0.408774 0.408774 0.773678 Ce\n0.408774 0.773678 0.408774 Ce\n0.841226 0.841226 0.476322 Ce\n0.841226 0.841226 0.841226 Ce\n0.773678 0.408774 0.408774 Ce\n0.841226 0.476322 0.841226 Ce\n0.476322 0.841226 0.841226 Ce\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 10,
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"elements": [
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"Mg"
],
"chemical_system": "Ce-Mg",
"density": 5.872009378125551,
"density_atomic": 0.03023592823091897,
"volume": 330.73236328739847,
"volume_molar": 19.917168456041697,
"formula_full": "Ce8 Mg2",
"formula_reduced": "Ce4Mg",
"formula_anonymous": "AB4",
"energy": -43.86192067,
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{
"id": "mp-1372792",
"created_at": "2022-09-04T14:43:00.257076Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.785856 0.000000 0.000000\n2.893253 5.102729 0.000000\n1.472821 1.008108 9.613033\nLi Mn Co O\n9 2 5 16\ndirect\n0.251093 0.124753 0.244115 Li\n0.247959 0.377795 0.752244 Li\n0.248617 0.624904 0.244962 Li\n0.753020 0.620841 0.247901 Li\n0.749302 0.874620 0.754891 Li\n0.753831 0.131973 0.244447 Li\n0.245202 0.868222 0.755180 Li\n0.749779 0.375085 0.755835 Li\n0.999880 0.500022 0.000009 Li\n0.000709 0.000165 0.999540 Mn\n0.500537 0.750506 0.500063 Mn\n0.000226 0.250213 0.499297 Co\n0.000029 0.749841 0.500593 Co\n0.500158 0.499949 0.000042 Co\n0.500042 0.999690 0.000166 Co\n0.499465 0.249483 0.499965 Co\n0.141057 0.833319 0.111552 O\n0.137242 0.083768 0.616201 O\n0.140183 0.303655 0.107394 O\n0.605699 0.297570 0.102902 O\n0.615453 0.566034 0.617185 O\n0.644705 0.844408 0.115948 O\n0.140974 0.566091 0.618668 O\n0.618577 0.044223 0.613797 O\n0.382650 0.457140 0.384343 O\n0.393676 0.702935 0.898755 O\n0.383615 0.932515 0.384591 O\n0.857349 0.932275 0.384004 O\n0.857141 0.166432 0.889407 O\n0.864068 0.419536 0.380965 O\n0.357072 0.156034 0.883008 O\n0.860690 0.696001 0.892030 O\n",
"nsites": 32,
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],
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"density": 4.230168986700677,
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"volume": 283.81187172806534,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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{
"id": "mp-973875",
"created_at": "2022-09-04T14:43:00.307022Z",
"structure_string": "Ga3 Ge1\n1.0\n4.232536 0.000000 0.000000\n0.000000 4.232536 0.000000\n0.000000 0.000000 4.232536\nGa Ge\n3 1\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ge\n",
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"volume": 75.82317781265598,
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"formula_full": "Ga3 Ge1",
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{
"id": "mp-1039411",
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"structure_string": "Ca3 Mg1\n1.0\n-1.872820 3.208866 6.151342\n1.872820 -3.208866 6.151342\n1.872820 3.208866 -6.151342\nCa Mg\n3 1\ndirect\n0.849377 0.500000 0.349377 Ca\n0.257148 0.265432 0.991716 Ca\n0.726283 0.734568 0.991716 Ca\n0.333858 0.000000 0.333858 Mg\n",
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{
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"structure_string": "K2 Cr1 Hg1 F6\n1.0\n6.300800 0.000000 0.000000\n3.150400 5.456653 0.000000\n3.150400 1.818884 5.144582\nK Cr Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Hg\n0.218121 0.781879 0.218121 F\n0.781879 0.781879 0.218121 F\n0.781879 0.218121 0.781879 F\n0.781879 0.218121 0.218121 F\n0.218121 0.781879 0.781879 F\n0.218121 0.218121 0.781879 F\n",
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"volume": 176.877310224533,
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"formula_full": "K2 Cr1 Hg1 F6",
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"energy": -50.0337502,
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{
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"structure_string": "Ta2 Ru1 W1\n1.0\n0.000000 3.211836 3.211836\n3.211836 0.000000 3.211836\n3.211836 3.211836 0.000000\nTa Ru W\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 W\n",
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{
"id": "mp-677396",
"created_at": "2022-09-04T14:43:00.666189Z",
"structure_string": "Sr16 Ir8 O32\n1.0\n7.815372 0.000000 0.000000\n0.134144 7.867157 0.000000\n1.431389 2.169689 15.257224\nSr Ir O\n16 8 32\ndirect\n0.964446 0.199502 0.959588 Sr\n0.090735 0.942251 0.784848 Sr\n0.715541 0.684759 0.871488 Sr\n0.962731 0.188771 0.436396 Sr\n0.566326 0.221824 0.591015 Sr\n0.032134 0.493671 0.230417 Sr\n0.737214 0.597143 0.448613 Sr\n0.501805 0.283775 0.031573 Sr\n0.484699 0.786973 0.078463 Sr\n0.296391 0.454933 0.783863 Sr\n0.888449 0.444863 0.682140 Sr\n0.484268 0.039295 0.400896 Sr\n0.250964 0.524601 0.499850 Sr\n0.476036 0.436001 0.296941 Sr\n0.185098 0.055933 0.193385 Sr\n0.153248 0.627165 0.998580 Sr\n0.548911 0.783054 0.678460 Ir\n0.759989 0.101221 0.174235 Ir\n0.879614 0.837291 0.107875 Ir\n0.620133 0.124497 0.830338 Ir\n0.664378 0.800848 0.242041 Ir\n0.365653 0.025385 0.916900 Ir\n0.925414 0.855251 0.557315 Ir\n0.199494 0.894405 0.596807 Ir\n0.520947 0.998793 0.186169 O\n0.190401 0.039274 0.345061 O\n0.948599 0.247866 0.128188 O\n0.560715 0.953461 0.753146 O\n0.709268 0.214891 0.276528 O\n0.853445 0.361979 0.545284 O\n0.248387 0.387984 0.115055 O\n0.132501 0.939708 0.947004 O\n0.269594 0.095639 0.529794 O\n0.580410 0.310437 0.742538 O\n0.759150 0.587262 0.284639 O\n0.800117 0.780408 0.671351 O\n0.281041 0.262090 0.931112 O\n0.399995 0.495765 0.128791 O\n0.205767 0.369718 0.652277 O\n0.689094 0.304522 0.898166 O\n0.125877 0.242280 0.724942 O\n0.998128 0.616694 0.799149 O\n0.071930 0.602955 0.374644 O\n0.542011 0.626856 0.600456 O\n0.157562 0.434117 0.367704 O\n0.713903 0.984774 0.520799 O\n0.107805 0.784395 0.140649 O\n0.509680 0.371495 0.449545 O\n0.507011 0.760870 0.347234 O\n0.011008 0.523057 0.889628 O\n0.964970 0.840936 0.442340 O\n0.291300 0.768062 0.696201 O\n0.779188 0.738641 0.023837 O\n0.285953 0.194865 0.302506 O\n0.421795 0.758302 0.929624 O\n0.816376 0.998492 0.863608 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Ir",
"O"
],
"chemical_system": "Ir-O-Sr",
"density": 6.109859083256816,
"density_atomic": 0.05969597265876117,
"volume": 938.0867335910852,
"volume_molar": 10.0880184906681,
"formula_full": "Sr16 Ir8 O32",
"formula_reduced": "Sr2IrO4",
"formula_anonymous": "AB2C4",
"energy": -351.06182115,
"energy_per_atom": -6.268961091964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.90982115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0575682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.030000Z",
"spacegroup": 1
},
{
"id": "mp-1080443",
"created_at": "2022-09-04T14:43:04.512886Z",
"structure_string": "Y4 Cu4\n1.0\n4.448000 0.000000 0.000000\n0.000000 5.417552 0.000000\n0.000000 0.000000 7.207727\nY Cu\n4 4\ndirect\n0.250000 0.366753 0.681144 Y\n0.250000 0.133247 0.181144 Y\n0.750000 0.633247 0.318856 Y\n0.750000 0.866753 0.818856 Y\n0.250000 0.875923 0.532011 Cu\n0.250000 0.624077 0.032011 Cu\n0.750000 0.124077 0.467989 Cu\n0.750000 0.375923 0.967989 Cu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Y",
"Cu"
],
"chemical_system": "Cu-Y",
"density": 5.830094463983393,
"density_atomic": 0.046059984865172696,
"volume": 173.6865529465042,
"volume_molar": 13.074560874538012,
"formula_full": "Y4 Cu4",
"formula_reduced": "YCu",
"formula_anonymous": "AB",
"energy": -44.33120864,
"energy_per_atom": -5.54140108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.33120864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.537000Z",
"spacegroup": 62
}
]
}