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{
"id": "mp-5838",
"created_at": "2022-09-04T14:45:07.048653Z",
"structure_string": "Ba8 Si4 S16\n1.0\n6.825810 0.000000 0.000000\n0.000000 8.998281 0.000000\n0.000000 0.000000 12.409719\nBa Si S\n8 4 16\ndirect\n0.250000 0.981800 0.329681 Ba\n0.750000 0.018200 0.670319 Ba\n0.250000 0.481800 0.170319 Ba\n0.750000 0.518200 0.829681 Ba\n0.250000 0.630229 0.578774 Ba\n0.750000 0.369771 0.421226 Ba\n0.250000 0.130229 0.921226 Ba\n0.750000 0.869771 0.078774 Ba\n0.250000 0.730531 0.924346 Si\n0.250000 0.230531 0.575654 Si\n0.750000 0.769469 0.424346 Si\n0.750000 0.269469 0.075654 Si\n0.504902 0.323809 0.646240 S\n0.004902 0.676191 0.353760 S\n0.995098 0.823809 0.853760 S\n0.495098 0.176191 0.146240 S\n0.504902 0.823809 0.853760 S\n0.495098 0.676191 0.353760 S\n0.004902 0.176191 0.146240 S\n0.995098 0.323809 0.646240 S\n0.750000 0.504254 0.093114 S\n0.250000 0.495746 0.906886 S\n0.750000 0.004254 0.406886 S\n0.250000 0.995746 0.593114 S\n0.750000 0.190203 0.912709 S\n0.250000 0.809797 0.087291 S\n0.750000 0.690203 0.587291 S\n0.250000 0.309797 0.412709 S\n",
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"formula_full": "Ba8 Si4 S16",
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"energy": -156.37189575,
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"spacegroup": 62
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{
"id": "mp-777413",
"created_at": "2022-09-04T14:45:03.217890Z",
"structure_string": "Ce4 Sc4 O12\n1.0\n5.636492 0.000000 0.000000\n0.000000 5.837661 0.000000\n0.000000 0.000000 8.067003\nCe Sc O\n4 4 12\ndirect\n0.985220 0.058045 0.250000 Ce\n0.485220 0.441955 0.750000 Ce\n0.514780 0.558045 0.250000 Ce\n0.014780 0.941955 0.750000 Ce\n0.500000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.614459 0.042890 0.750000 O\n0.195300 0.196716 0.940495 O\n0.195300 0.196716 0.559505 O\n0.695300 0.303284 0.059505 O\n0.695300 0.303284 0.440495 O\n0.114459 0.457110 0.250000 O\n0.885541 0.542890 0.750000 O\n0.304700 0.696716 0.559505 O\n0.304700 0.696716 0.940495 O\n0.804700 0.803284 0.440495 O\n0.804700 0.803284 0.059505 O\n0.385541 0.957110 0.250000 O\n",
"nsites": 20,
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"elements": [
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"Sc",
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],
"chemical_system": "Ce-O-Sc",
"density": 5.8322440522519345,
"density_atomic": 0.0753477018998291,
"volume": 265.43609819167375,
"volume_molar": 7.9924677304772045,
"formula_full": "Ce4 Sc4 O12",
"formula_reduced": "CeScO3",
"formula_anonymous": "ABC3",
"energy": -185.5533841,
"energy_per_atom": -9.277669204999999,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.418000Z",
"spacegroup": 62
},
{
"id": "mp-17902",
"created_at": "2022-09-04T14:45:07.055358Z",
"structure_string": "K6 Na2 Ru4 O16\n1.0\n3.047246 5.274302 0.000000\n-3.047246 5.274302 0.000000\n0.000000 0.108040 15.509437\nK Na Ru O\n6 2 4 16\ndirect\n0.302768 0.355689 0.915826 K\n0.644311 0.697232 0.584174 K\n0.935325 0.064675 0.750000 K\n0.064675 0.935325 0.250000 K\n0.355689 0.302768 0.415826 K\n0.697232 0.644311 0.084174 K\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.637609 0.685752 0.860055 Ru\n0.314248 0.362391 0.639945 Ru\n0.362391 0.314248 0.139945 Ru\n0.685752 0.637609 0.360055 Ru\n0.391754 0.772513 0.421069 O\n0.227487 0.608246 0.078931 O\n0.608246 0.227487 0.578931 O\n0.772513 0.391754 0.921069 O\n0.843102 0.300971 0.377982 O\n0.699029 0.156898 0.122018 O\n0.156898 0.699029 0.622018 O\n0.300971 0.843102 0.877982 O\n0.859773 0.767936 0.411906 O\n0.232064 0.140227 0.088094 O\n0.140227 0.232064 0.588094 O\n0.767936 0.859773 0.911906 O\n0.737851 0.607899 0.751085 O\n0.392101 0.262149 0.748915 O\n0.262149 0.392101 0.248915 O\n0.607899 0.737851 0.251085 O\n",
"nsites": 28,
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"elements": [
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"Na",
"Ru",
"O"
],
"chemical_system": "K-Na-O-Ru",
"density": 3.1337634603996927,
"density_atomic": 0.056164189202868815,
"volume": 498.5383105747708,
"volume_molar": 10.722385287620948,
"formula_full": "K6 Na2 Ru4 O16",
"formula_reduced": "K3Na(RuO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -173.53931398999998,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:48.953000Z",
"spacegroup": 15
},
{
"id": "mp-24683",
"created_at": "2022-09-04T14:45:07.965551Z",
"structure_string": "Rb2 Zn4 P4 H2 O16\n1.0\n5.328667 0.000000 0.000000\n2.542034 8.614442 0.000000\n2.127529 1.992014 9.448570\nRb Zn P H O\n2 4 4 2 16\ndirect\n0.708513 0.704868 0.822889 Rb\n0.291487 0.295132 0.177111 Rb\n0.809057 0.887943 0.388573 Zn\n0.190943 0.112057 0.611427 Zn\n0.610719 0.616942 0.272945 Zn\n0.389281 0.383058 0.727055 Zn\n0.105275 0.753845 0.112507 P\n0.894725 0.246155 0.887493 P\n0.669278 0.243766 0.449916 P\n0.330722 0.756234 0.550084 P\n0.059589 0.924506 0.902393 H\n0.940411 0.075494 0.097607 H\n0.967658 0.898263 0.183959 O\n0.032342 0.101737 0.816041 O\n0.066807 0.808806 0.949819 O\n0.933193 0.191194 0.050181 O\n0.643943 0.111157 0.383605 O\n0.356057 0.888843 0.616395 O\n0.952220 0.224961 0.476058 O\n0.047780 0.775039 0.523942 O\n0.594937 0.298528 0.885386 O\n0.405063 0.701472 0.114614 O\n0.425964 0.597451 0.650098 O\n0.574036 0.402549 0.349902 O\n0.469863 0.234213 0.595617 O\n0.530137 0.765787 0.404383 O\n0.024598 0.385977 0.824938 O\n0.975402 0.614023 0.175062 O\n",
"nsites": 28,
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"elements": [
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"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb-Zn",
"density": 3.118271559458587,
"density_atomic": 0.0645574271847016,
"volume": 433.7223650485758,
"volume_molar": 9.328346903866528,
"formula_full": "Rb2 Zn4 P4 H2 O16",
"formula_reduced": "RbZn2P2HO8",
"formula_anonymous": "ABC2D2E8",
"energy": -181.13002386,
"energy_per_atom": -6.468929423571429,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:53.366000Z",
"spacegroup": 2
},
{
"id": "mp-641923",
"created_at": "2022-09-04T14:45:07.968787Z",
"structure_string": "Cs2 Sn1 Br6\n1.0\n0.000000 5.617715 5.617715\n5.617715 0.000000 5.617715\n5.617715 5.617715 0.000000\nCs Sn Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Sn\n0.236770 0.763230 0.236770 Br\n0.763230 0.236770 0.763230 Br\n0.763230 0.236770 0.236770 Br\n0.763230 0.763230 0.236770 Br\n0.236770 0.763230 0.763230 Br\n0.236770 0.236770 0.763230 Br\n",
"nsites": 9,
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"elements": [
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"Sn",
"Br"
],
"chemical_system": "Br-Cs-Sn",
"density": 4.0460015151810556,
"density_atomic": 0.025382442198292,
"volume": 354.5758099118459,
"volume_molar": 23.725615970890438,
"formula_full": "Cs2 Sn1 Br6",
"formula_reduced": "Cs2SnBr6",
"formula_anonymous": "AB2C6",
"energy": -30.1341445,
"energy_per_atom": -3.348238277777778,
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"energy_uncorrected": -26.930144500000004,
"band_gap": 1.4388999999999998,
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"updated_at": "2021-11-28T01:36:48.817000Z",
"spacegroup": 225
},
{
"id": "mp-1190319",
"created_at": "2022-09-04T14:45:08.284980Z",
"structure_string": "In4 Ge4 O14\n1.0\n0.000000 4.945176 4.945176\n4.945176 0.000000 4.945176\n4.945176 4.945176 0.000000\nIn Ge O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 In\n0.125000 0.625000 0.125000 In\n0.125000 0.125000 0.625000 In\n0.125000 0.125000 0.125000 In\n0.125000 0.625000 0.625000 Ge\n0.625000 0.125000 0.625000 Ge\n0.625000 0.625000 0.125000 Ge\n0.625000 0.625000 0.625000 Ge\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.703843 0.703843 0.296157 O\n0.296157 0.296157 0.703843 O\n0.703843 0.296157 0.703843 O\n0.296157 0.703843 0.296157 O\n0.296157 0.703843 0.703843 O\n0.703843 0.296157 0.296157 O\n0.546157 0.546157 0.953843 O\n0.953843 0.953843 0.546157 O\n0.546157 0.953843 0.546157 O\n0.953843 0.546157 0.953843 O\n0.953843 0.546157 0.546157 O\n0.546157 0.953843 0.953843 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Ge-In-O",
"density": 6.6858116618913215,
"density_atomic": 0.09095936641983286,
"volume": 241.8662405634688,
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"formula_full": "In4 Ge4 O14",
"formula_reduced": "In2Ge2O7",
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"spacegroup": 227
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{
"id": "mp-796278",
"created_at": "2022-09-04T14:45:03.410389Z",
"structure_string": "Co2 O4\n1.0\n1.546072 -2.400460 0.000000\n1.546072 2.400460 0.000000\n0.000000 0.000000 16.745719\nCo O\n2 4\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.810350 0.189650 0.558463 O\n0.189650 0.810350 0.441537 O\n0.689650 0.310350 0.058463 O\n0.310350 0.689650 0.941537 O\n",
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"formula_full": "Co2 O4",
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{
"id": "mp-1078366",
"created_at": "2022-09-04T14:45:11.723293Z",
"structure_string": "Bi4 S4 O2\n1.0\n3.978733 0.000000 0.000000\n0.000000 3.978733 0.000000\n0.000000 0.000000 14.232676\nBi S O\n4 4 2\ndirect\n0.000000 0.500000 0.866318 Bi\n0.500000 0.000000 0.133682 Bi\n0.500000 0.000000 0.589510 Bi\n0.000000 0.500000 0.410490 Bi\n0.500000 0.000000 0.894267 S\n0.000000 0.500000 0.105733 S\n0.000000 0.500000 0.687915 S\n0.500000 0.000000 0.312085 S\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 10,
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"volume": 225.30776266604192,
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"formula_full": "Bi4 S4 O2",
"formula_reduced": "Bi2S2O",
"formula_anonymous": "AB2C2",
"energy": -52.01454824000001,
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"updated_at": "2021-11-28T01:36:57.390000Z",
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{
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{
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"structure_string": "Ti6 O14\n1.0\n0.000000 -3.736914 0.000000\n-14.046631 1.868457 1.299117\n-0.714678 0.000000 -9.555125\nTi O\n6 14\ndirect\n0.225957 0.451915 0.226202 Ti\n0.774043 0.548085 0.773798 Ti\n0.207895 0.415789 0.542128 Ti\n0.792105 0.584211 0.457872 Ti\n0.191226 0.382452 0.873415 Ti\n0.808774 0.617548 0.126585 Ti\n0.191535 0.383069 0.065387 O\n0.808465 0.616931 0.934613 O\n0.181895 0.363789 0.369112 O\n0.818105 0.636211 0.630888 O\n0.156730 0.313461 0.662688 O\n0.843270 0.686539 0.337312 O\n0.131003 0.262007 0.787700 O\n0.868997 0.737993 0.212300 O\n0.291815 0.583630 0.140579 O\n0.708185 0.416370 0.859421 O\n0.272489 0.544978 0.439225 O\n0.727511 0.455022 0.560775 O\n0.253513 0.507026 0.753169 O\n0.746487 0.492974 0.246831 O\n",
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{
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"created_at": "2022-09-04T14:45:11.875163Z",
"structure_string": "Li6 Te2 H2 O8\n1.0\n6.417398 0.000000 0.000000\n0.000000 5.526950 0.000000\n0.000000 2.711372 6.307702\nLi Te H O\n6 2 2 8\ndirect\n0.250000 0.717681 0.350819 Li\n0.750000 0.282319 0.649181 Li\n0.484803 0.251906 0.348264 Li\n0.984803 0.748094 0.651736 Li\n0.515197 0.748094 0.651736 Li\n0.015197 0.251906 0.348264 Li\n0.250000 0.175295 0.814345 Te\n0.750000 0.824705 0.185655 Te\n0.250000 0.516081 0.061953 H\n0.750000 0.483919 0.938047 H\n0.250000 0.547996 0.677971 O\n0.750000 0.452004 0.322029 O\n0.475135 0.094408 0.672160 O\n0.975135 0.905592 0.327840 O\n0.524865 0.905592 0.327840 O\n0.024865 0.094408 0.672160 O\n0.250000 0.473460 0.213837 O\n0.750000 0.526540 0.786163 O\n",
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]
}