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{
"id": "mp-755425",
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"structure_string": "V2 P4 H3 O16\n1.0\n4.963235 0.000000 0.000000\n-1.555546 7.159250 0.000000\n-0.239577 -0.168559 7.997075\nV P H O\n2 4 3 16\ndirect\n0.000562 0.497272 0.003980 V\n0.499197 0.001799 0.499190 V\n0.097901 0.246996 0.668954 P\n0.398620 0.236522 0.151100 P\n0.598384 0.753496 0.844907 P\n0.901156 0.755275 0.330910 P\n0.420390 0.431569 0.568116 H\n0.578458 0.569543 0.431859 H\n0.936654 0.969512 0.982276 H\n0.165849 0.847902 0.429336 O\n0.020640 0.306783 0.842358 O\n0.219125 0.393176 0.153494 O\n0.224912 0.433201 0.574392 O\n0.322126 0.658101 0.921312 O\n0.549074 0.810445 0.664341 O\n0.258351 0.073505 0.044892 O\n0.309167 0.123236 0.673235 O\n0.689929 0.879065 0.326061 O\n0.731693 0.927574 0.954503 O\n0.451836 0.193248 0.336421 O\n0.682289 0.346914 0.082686 O\n0.774100 0.568840 0.425100 O\n0.786457 0.608372 0.842563 O\n0.978332 0.695804 0.157479 O\n0.833680 0.153752 0.570636 O\n",
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{
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"formula_full": "Pu2 S4 O24",
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{
"id": "mp-1112579",
"created_at": "2022-09-04T14:44:27.405333Z",
"structure_string": "Cs2 Li1 Au1 F6\n1.0\n0.000000 4.422464 4.422464\n4.422464 0.000000 4.422464\n4.422464 4.422464 0.000000\nCs Li Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Au\n0.753427 0.246573 0.246573 F\n0.246573 0.246573 0.753427 F\n0.246573 0.753427 0.753427 F\n0.246573 0.753427 0.246573 F\n0.753427 0.246573 0.753427 F\n0.753427 0.753427 0.246573 F\n",
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"formula_full": "Cs2 Li1 Au1 F6",
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"spacegroup": 225
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{
"id": "mp-19417",
"created_at": "2022-09-04T14:44:23.644298Z",
"structure_string": "Ti4 Fe4 O12\n1.0\n-2.584520 -4.476372 0.000737\n5.169047 -0.000004 0.000394\n2.585229 -1.494057 9.409804\nTi Fe O\n4 4 12\ndirect\n0.573264 0.146184 0.280753 Ti\n0.073088 0.146137 0.780738 Ti\n0.926866 0.853847 0.219260 Ti\n0.426815 0.853898 0.719246 Ti\n0.677633 0.355348 0.967004 Fe\n0.322375 0.644649 0.032997 Fe\n0.177902 0.355251 0.466987 Fe\n0.822036 0.644767 0.533011 Fe\n0.301887 0.219218 0.131564 O\n0.802078 0.219314 0.631526 O\n0.917291 0.566529 0.131572 O\n0.417517 0.566627 0.631518 O\n0.649182 0.951131 0.131538 O\n0.149425 0.951175 0.631637 O\n0.197875 0.780607 0.368512 O\n0.698115 0.780778 0.868437 O\n0.582530 0.433361 0.368453 O\n0.082710 0.433468 0.868430 O\n0.850591 0.048844 0.368356 O\n0.350821 0.048868 0.868460 O\n",
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"spacegroup": 148
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{
"id": "mp-3735",
"created_at": "2022-09-04T14:44:26.832760Z",
"structure_string": "Gd4 P4 O16\n1.0\n6.920687 0.000000 0.000000\n0.000000 6.387978 0.000000\n0.000000 4.726885 6.540871\nGd P O\n4 4 16\ndirect\n0.653582 0.189986 0.215857 Gd\n0.153582 0.810014 0.284143 Gd\n0.346418 0.810014 0.784143 Gd\n0.846418 0.189986 0.715857 Gd\n0.660163 0.690498 0.198020 P\n0.160163 0.309502 0.301980 P\n0.339837 0.309502 0.801980 P\n0.839837 0.690498 0.698020 P\n0.708410 0.410168 0.379263 O\n0.208410 0.589832 0.120737 O\n0.291590 0.589832 0.620737 O\n0.791590 0.410168 0.879263 O\n0.598911 0.656264 0.030073 O\n0.098911 0.343736 0.469927 O\n0.401089 0.343736 0.969927 O\n0.901089 0.656264 0.530073 O\n0.997560 0.817712 0.748451 O\n0.497560 0.182288 0.751549 O\n0.002440 0.182288 0.251549 O\n0.502440 0.817712 0.248451 O\n0.664563 0.879978 0.616491 O\n0.164563 0.120022 0.883509 O\n0.335437 0.120022 0.383509 O\n0.835437 0.879978 0.116491 O\n",
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{
"id": "mp-1078113",
"created_at": "2022-09-04T14:44:18.371130Z",
"structure_string": "V1 Fe2 Se4\n1.0\n1.738049 6.460425 0.000000\n-1.738049 6.460425 0.000000\n0.000000 3.034060 5.544338\nV Fe Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 V\n0.250065 0.250065 0.696121 Fe\n0.749935 0.749935 0.303879 Fe\n0.361080 0.361080 0.980610 Se\n0.638920 0.638920 0.019390 Se\n0.111552 0.111552 0.543635 Se\n0.888448 0.888448 0.456365 Se\n",
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{
"id": "mp-1186087",
"created_at": "2022-09-04T14:44:28.892324Z",
"structure_string": "Na3 Tc1\n1.0\n-2.360318 2.360318 4.748666\n2.360318 -2.360318 4.748666\n2.360318 2.360318 -4.748666\nNa Tc\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Tc\n",
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{
"id": "mp-1048900",
"created_at": "2022-09-04T14:44:18.426531Z",
"structure_string": "Mg4 V8 O16\n1.0\n3.023857 5.234551 -0.003583\n3.037104 -1.759310 9.892100\n6.057784 -0.005855 0.004066\nMg V O\n4 8 16\ndirect\n0.003194 0.000843 0.993660 Mg\n0.503346 0.500784 0.993401 Mg\n0.939899 0.313200 0.119644 Mg\n0.439933 0.813052 0.120144 Mg\n0.932205 0.812779 0.628059 V\n0.685571 0.060407 0.629519 V\n0.439642 0.812593 0.628111 V\n0.370455 0.122877 0.259100 V\n0.870040 0.623148 0.259722 V\n0.432628 0.312648 0.627734 V\n0.185113 0.560287 0.628712 V\n0.940036 0.312718 0.627142 V\n0.572207 0.192440 0.860301 O\n0.069694 0.692878 0.860257 O\n0.297525 0.431253 0.400222 O\n0.799663 0.930957 0.400732 O\n0.568862 0.190249 0.390767 O\n0.069539 0.688934 0.389853 O\n0.806504 0.426307 0.386738 O\n0.307177 0.925742 0.386096 O\n0.040943 0.189377 0.388128 O\n0.541339 0.689372 0.388863 O\n0.841704 0.436034 0.854649 O\n0.341966 0.936167 0.853570 O\n0.070833 0.201559 0.859448 O\n0.569801 0.701573 0.859922 O\n0.305843 0.435651 0.851911 O\n0.804324 0.936164 0.853596 O\n",
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{
"id": "mp-1175629",
"created_at": "2022-09-04T14:44:18.439751Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.006126 0.000000 0.000000\n-0.886610 6.572570 0.000000\n-0.793020 -1.355962 8.688815\nLi Mn Co O\n9 2 5 16\ndirect\n0.256024 0.304056 0.678495 Li\n0.249595 0.571958 0.440939 Li\n0.734247 0.181457 0.797253 Li\n0.750405 0.428042 0.559061 Li\n0.247310 0.066338 0.935038 Li\n0.265753 0.818543 0.202747 Li\n0.743976 0.695944 0.321505 Li\n0.752690 0.933662 0.064962 Li\n0.500000 0.000000 0.500000 Li\n0.000315 0.621871 0.873728 Mn\n0.999685 0.378129 0.126272 Mn\n0.011180 0.884465 0.623328 Co\n0.988820 0.115535 0.376672 Co\n0.500000 0.500000 0.000000 Co\n0.506023 0.752508 0.741150 Co\n0.493977 0.247492 0.258850 Co\n0.121605 0.596904 0.674139 O\n0.112949 0.851487 0.411048 O\n0.639498 0.478217 0.800657 O\n0.633118 0.719737 0.549548 O\n0.133500 0.365616 0.920605 O\n0.122470 0.119365 0.151499 O\n0.639950 0.983332 0.277822 O\n0.635720 0.248216 0.042093 O\n0.360050 0.016668 0.722178 O\n0.366882 0.280263 0.450452 O\n0.877530 0.880635 0.848501 O\n0.887051 0.148513 0.588952 O\n0.364280 0.751784 0.957907 O\n0.360502 0.521783 0.199343 O\n0.878395 0.403096 0.325861 O\n0.866500 0.634384 0.079395 O\n",
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{
"id": "mp-19077",
"created_at": "2022-09-04T14:44:18.441036Z",
"structure_string": "Cr4 As4 O16\n1.0\n4.863195 0.000002 0.000001\n0.000002 6.425737 0.000003\n0.000002 0.000004 9.131065\nCr As O\n4 4 16\ndirect\n0.000003 0.000003 0.999999 Cr\n0.500004 0.000001 0.499995 Cr\n0.000004 0.500008 0.999998 Cr\n0.499991 0.499997 0.499995 Cr\n0.523536 0.749999 0.819922 As\n0.023537 0.250000 0.680080 As\n0.476464 0.250000 0.180079 As\n0.976464 0.750000 0.319922 As\n0.173834 0.475151 0.625700 O\n0.673833 0.524848 0.874301 O\n0.826164 0.975151 0.374302 O\n0.326166 0.024847 0.125700 O\n0.826165 0.524848 0.374301 O\n0.326166 0.475151 0.125700 O\n0.173836 0.024848 0.625699 O\n0.673834 0.975152 0.874301 O\n0.184249 0.750000 0.886285 O\n0.684248 0.249999 0.613716 O\n0.815751 0.249999 0.113717 O\n0.315752 0.750001 0.386285 O\n0.585733 0.750000 0.629114 O\n0.085734 0.249999 0.870886 O\n0.414266 0.249999 0.370888 O\n0.914266 0.750000 0.129114 O\n",
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"energy_uncorrected": -164.31751398,
"band_gap": 1.8132,
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"updated_at": "2021-11-28T01:36:33.475000Z",
"spacegroup": 62
},
{
"id": "mp-1207029",
"created_at": "2022-09-04T14:44:27.423831Z",
"structure_string": "Np2 S1 O2\n1.0\n1.872093 -3.242560 0.000000\n1.872093 3.242560 0.000000\n0.000000 0.000000 6.363116\nNp S O\n2 1 2\ndirect\n0.333333 0.666667 0.270394 Np\n0.666667 0.333333 0.729606 Np\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.631441 O\n0.666667 0.333333 0.368559 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"S",
"O"
],
"chemical_system": "Np-O-S",
"density": 11.565584749863136,
"density_atomic": 0.06472241708088762,
"volume": 77.25298629918579,
"volume_molar": 9.304567152480967,
"formula_full": "Np2 S1 O2",
"formula_reduced": "Np2SO2",
"formula_anonymous": "AB2C2",
"energy": -54.00307775,
"energy_per_atom": -10.80061555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -52.12607775000001,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:40.003000Z",
"spacegroup": 164
},
{
"id": "mp-752978",
"created_at": "2022-09-04T14:44:23.669031Z",
"structure_string": "Mn6 O4 F8\n1.0\n-4.791154 0.000008 -0.000005\n-0.000015 4.755874 -6.417863\n0.000005 -4.754748 -3.207799\nMn O F\n6 4 8\ndirect\n0.461116 0.990172 0.497462 Mn\n0.499945 0.666655 0.166680 Mn\n0.538873 0.343155 0.835882 Mn\n0.999984 0.666684 0.666627 Mn\n0.961149 0.343147 0.335877 Mn\n0.038870 0.990182 0.997450 Mn\n0.813967 0.449327 0.629271 O\n0.686044 0.449327 0.129271 O\n0.313969 0.884008 0.204069 O\n0.186045 0.884008 0.704065 O\n0.789198 0.764031 0.969523 F\n0.802648 0.091678 0.293474 F\n0.697359 0.091678 0.793472 F\n0.710812 0.764031 0.469523 F\n0.289202 0.569304 0.863814 F\n0.302651 0.241655 0.539864 F\n0.210809 0.569304 0.363814 F\n0.197360 0.241655 0.039864 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.1314392142656615,
"density_atomic": 0.08208049927334143,
"volume": 219.2969116824822,
"volume_molar": 7.336871502139979,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -135.49865645,
"energy_per_atom": -7.527703136111111,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.172000Z",
"spacegroup": 14
}
]
}