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{
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"results": [
{
"id": "mp-757935",
"created_at": "2022-09-04T14:44:47.008797Z",
"structure_string": "Mn2 Ni3 P6 W1 O24\n1.0\n7.473701 -4.361508 0.000000\n7.473701 4.361508 0.000000\n4.928409 0.000000 7.112647\nMn Ni P W O\n2 3 6 1 24\ndirect\n0.008671 0.008671 0.008671 Mn\n0.500921 0.500921 0.500921 Mn\n0.357497 0.357497 0.357497 Ni\n0.145425 0.145425 0.145425 Ni\n0.643180 0.643180 0.643180 Ni\n0.452496 0.744617 0.046254 P\n0.744617 0.046254 0.452496 P\n0.046254 0.452496 0.744617 P\n0.955180 0.536660 0.256363 P\n0.256363 0.955180 0.536660 P\n0.536660 0.256363 0.955180 P\n0.857431 0.857431 0.857431 W\n0.679075 0.893537 0.494493 O\n0.893537 0.494493 0.679075 O\n0.494493 0.679075 0.893537 O\n0.265120 0.908465 0.062385 O\n0.620181 0.818521 0.986775 O\n0.457770 0.589430 0.238110 O\n0.908465 0.062385 0.265120 O\n0.589430 0.238110 0.457770 O\n0.989005 0.389323 0.187251 O\n0.238110 0.457770 0.589430 O\n0.926394 0.741084 0.087444 O\n0.187251 0.989005 0.389323 O\n0.818521 0.986775 0.620181 O\n0.062385 0.265120 0.908465 O\n0.757122 0.561469 0.409640 O\n0.986775 0.620181 0.818521 O\n0.409640 0.757122 0.561469 O\n0.087444 0.926394 0.741084 O\n0.561469 0.409640 0.757122 O\n0.389323 0.187251 0.989005 O\n0.741084 0.087444 0.926394 O\n0.518018 0.303446 0.111248 O\n0.111248 0.518018 0.303446 O\n0.303446 0.111248 0.518018 O\n",
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"formula_full": "Mn2 Ni3 P6 W1 O24",
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"energy": -281.10616379,
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"updated_at": "2021-11-28T01:36:44.435000Z",
"spacegroup": 146
},
{
"id": "mp-765985",
"created_at": "2022-09-04T14:44:47.087583Z",
"structure_string": "Li5 Ti12 O24\n1.0\n8.887269 0.000000 0.000000\n0.000000 5.088025 0.000000\n0.000000 0.017602 9.737807\nLi Ti O\n5 12 24\ndirect\n0.500000 0.428387 0.967720 Li\n0.000000 0.567928 0.037336 Li\n0.000000 0.938953 0.534111 Li\n0.333564 0.933791 0.533427 Li\n0.666436 0.933791 0.533427 Li\n0.500000 0.003004 0.144811 Ti\n0.826818 0.028104 0.139670 Ti\n0.173182 0.028104 0.139670 Ti\n0.164275 0.478917 0.642157 Ti\n0.500000 0.469075 0.643283 Ti\n0.835725 0.478917 0.642157 Ti\n0.335403 0.512170 0.357885 Ti\n0.000000 0.523943 0.357210 Ti\n0.664597 0.512170 0.357885 Ti\n0.000000 0.997568 0.859742 Ti\n0.673601 0.968799 0.865320 Ti\n0.326399 0.968799 0.865320 Ti\n0.172654 0.195565 0.775061 O\n0.500000 0.208209 0.787186 O\n0.827346 0.195565 0.775061 O\n0.336730 0.195502 0.035515 O\n0.663270 0.195502 0.035515 O\n0.000000 0.200242 0.035633 O\n0.333659 0.302297 0.534381 O\n0.666341 0.302297 0.534381 O\n0.000000 0.305254 0.534579 O\n0.163436 0.306613 0.276939 O\n0.836564 0.306613 0.276939 O\n0.500000 0.302572 0.274543 O\n0.000000 0.714489 0.715332 O\n0.336341 0.709978 0.713770 O\n0.663659 0.709978 0.713770 O\n0.500000 0.706297 0.465198 O\n0.833927 0.709219 0.466276 O\n0.166073 0.709219 0.466276 O\n0.837205 0.798691 0.965043 O\n0.500000 0.795710 0.963755 O\n0.162795 0.798691 0.965043 O\n0.000000 0.795080 0.214313 O\n0.328756 0.804749 0.226225 O\n0.671244 0.804749 0.226225 O\n",
"nsites": 41,
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"elements": [
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],
"chemical_system": "Li-O-Ti",
"density": 3.745079083613473,
"density_atomic": 0.09311188779724415,
"volume": 440.33045586273124,
"volume_molar": 6.467638990537402,
"formula_full": "Li5 Ti12 O24",
"formula_reduced": "Li5Ti12O24",
"formula_anonymous": "A5B12C24",
"energy": -356.45089482,
"energy_per_atom": -8.693924263902439,
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"updated_at": "2021-11-28T01:36:42.342000Z",
"spacegroup": 6
},
{
"id": "mp-1209481",
"created_at": "2022-09-04T14:44:47.232541Z",
"structure_string": "Rb24 W6 O30\n1.0\n6.650432 0.000000 0.000000\n-1.221049 10.780311 0.000000\n-0.745642 -1.433974 17.875211\nRb W O\n24 6 30\ndirect\n0.008860 0.511700 0.180196 Rb\n0.991140 0.488300 0.819804 Rb\n0.541394 0.202517 0.504516 Rb\n0.458606 0.797483 0.495484 Rb\n0.075301 0.692049 0.003992 Rb\n0.924699 0.307951 0.996008 Rb\n0.075381 0.851255 0.218700 Rb\n0.924619 0.148745 0.781300 Rb\n0.553398 0.000789 0.319754 Rb\n0.446602 0.999211 0.680246 Rb\n0.231493 0.037922 0.058311 Rb\n0.768507 0.962078 0.941689 Rb\n0.434861 0.410324 0.094435 Rb\n0.565139 0.589676 0.905565 Rb\n0.722137 0.385624 0.345857 Rb\n0.277863 0.614376 0.654143 Rb\n0.244084 0.454393 0.428544 Rb\n0.755916 0.545607 0.571456 Rb\n0.732694 0.095840 0.147323 Rb\n0.267306 0.904160 0.852677 Rb\n0.057047 0.079863 0.416331 Rb\n0.942953 0.920137 0.583669 Rb\n0.450358 0.662121 0.289484 Rb\n0.549642 0.337879 0.710516 Rb\n0.063662 0.274354 0.592730 W\n0.936338 0.725646 0.407270 W\n0.599730 0.757263 0.096894 W\n0.400270 0.242737 0.903106 W\n0.218308 0.234501 0.249090 W\n0.781692 0.765499 0.750910 W\n0.065129 0.684732 0.495560 O\n0.934871 0.315268 0.504440 O\n0.150108 0.139753 0.923918 O\n0.849892 0.860247 0.076082 O\n0.354173 0.218209 0.345963 O\n0.645827 0.781791 0.654037 O\n0.209722 0.134612 0.583786 O\n0.790278 0.865388 0.416214 O\n0.092381 0.258539 0.151026 O\n0.907619 0.741461 0.848974 O\n0.339786 0.099942 0.206949 O\n0.660214 0.900058 0.793051 O\n0.350208 0.661652 0.122777 O\n0.649792 0.338348 0.877223 O\n0.375165 0.162520 0.805568 O\n0.624835 0.837480 0.194432 O\n0.463917 0.818185 0.015354 O\n0.536083 0.181815 0.984646 O\n0.174439 0.834184 0.382248 O\n0.825561 0.165816 0.617752 O\n0.313345 0.378931 0.573431 O\n0.686655 0.621069 0.426569 O\n0.722118 0.611155 0.074628 O\n0.277882 0.388845 0.925372 O\n0.961298 0.194910 0.286852 O\n0.038702 0.805090 0.713148 O\n0.039092 0.376743 0.680895 O\n0.960908 0.623257 0.319105 O\n0.346978 0.399650 0.252578 O\n0.653022 0.600350 0.747422 O\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "O-Rb-W",
"density": 4.709030213174927,
"density_atomic": 0.046818654257334294,
"volume": 1281.5404661188186,
"volume_molar": 12.862695127672561,
"formula_full": "Rb24 W6 O30",
"formula_reduced": "Rb4WO5",
"formula_anonymous": "AB4C5",
"energy": -371.7134734,
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"updated_at": "2021-11-28T01:36:41.639000Z",
"spacegroup": 2
},
{
"id": "mp-1105690",
"created_at": "2022-09-04T14:44:47.388783Z",
"structure_string": "Pr1 Fe4 Cu3 O12\n1.0\n-3.750744 3.750744 3.750744\n3.750744 -3.750744 3.750744\n3.750744 3.750744 -3.750744\nPr Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.166120 0.855061 0.688940 O\n0.833880 0.144939 0.311060 O\n0.833880 0.522820 0.688940 O\n0.166120 0.477180 0.311060 O\n0.855061 0.688940 0.166120 O\n0.144939 0.311060 0.833880 O\n0.522820 0.688940 0.833880 O\n0.477180 0.311060 0.166120 O\n0.688940 0.166120 0.855061 O\n0.311060 0.833880 0.144939 O\n0.688940 0.833880 0.522820 O\n0.311060 0.166120 0.477180 O\n",
"nsites": 20,
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"elements": [
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"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O-Pr",
"density": 5.876382054576263,
"density_atomic": 0.09475840342255766,
"volume": 211.06307491076734,
"volume_molar": 6.3552577317553265,
"formula_full": "Pr1 Fe4 Cu3 O12",
"formula_reduced": "PrFe4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -143.22927337,
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"updated_at": "2021-11-28T01:36:42.114000Z",
"spacegroup": 204
},
{
"id": "mp-1185490",
"created_at": "2022-09-04T14:44:47.516090Z",
"structure_string": "Lu1 Pd1 O3\n1.0\n3.963751 0.000000 0.000000\n0.000000 3.963751 0.000000\n0.000000 0.000000 3.963751\nLu Pd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"density": 8.782822082118303,
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"volume": 62.275768249188445,
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"formula_full": "Lu1 Pd1 O3",
"formula_reduced": "LuPdO3",
"formula_anonymous": "ABC3",
"energy": -33.31490113,
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{
"id": "mp-9993",
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"structure_string": "Al4 Cd2 S8\n1.0\n0.000000 5.187325 5.187325\n5.187325 0.000000 5.187325\n5.187325 5.187325 0.000000\nAl Cd S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.330806 0.889731 0.889731 S\n0.360269 0.360269 0.360269 S\n0.889731 0.889731 0.889731 S\n0.919194 0.360269 0.360269 S\n0.360269 0.919194 0.360269 S\n0.360269 0.360269 0.919194 S\n0.889731 0.330806 0.889731 S\n0.889731 0.889731 0.330806 S\n",
"nsites": 14,
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"Cd",
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],
"chemical_system": "Al-Cd-S",
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"volume": 279.16461638287996,
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"formula_full": "Al4 Cd2 S8",
"formula_reduced": "Al2CdS4",
"formula_anonymous": "AB2C4",
"energy": -67.19805013,
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"updated_at": "2021-11-28T01:36:42.853000Z",
"spacegroup": 227
},
{
"id": "mp-1106135",
"created_at": "2022-09-04T14:44:48.706193Z",
"structure_string": "Ho12 Al8\n1.0\n8.202216 0.000000 0.000000\n0.000000 8.202216 0.000000\n0.000000 0.000000 7.578742\nHo Al\n12 8\ndirect\n0.000000 0.500000 0.250000 Ho\n0.500000 0.000000 0.750000 Ho\n0.500000 0.000000 0.250000 Ho\n0.000000 0.500000 0.750000 Ho\n0.149965 0.850035 0.500000 Ho\n0.850035 0.149965 0.500000 Ho\n0.350035 0.350035 0.000000 Ho\n0.649965 0.649965 0.000000 Ho\n0.201204 0.798796 0.000000 Ho\n0.798796 0.201204 0.000000 Ho\n0.298796 0.298796 0.500000 Ho\n0.701204 0.701204 0.500000 Ho\n0.380571 0.619429 0.303823 Al\n0.619429 0.380571 0.303823 Al\n0.119429 0.119429 0.803823 Al\n0.880571 0.880571 0.803823 Al\n0.380571 0.619429 0.696177 Al\n0.619429 0.380571 0.696177 Al\n0.119429 0.119429 0.196177 Al\n0.880571 0.880571 0.196177 Al\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.148703595756149,
"density_atomic": 0.039225678903159235,
"volume": 509.8700789698556,
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"formula_full": "Ho12 Al8",
"formula_reduced": "Ho3Al2",
"formula_anonymous": "A2B3",
"energy": -91.4246299,
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"spacegroup": 136
},
{
"id": "mp-1223536",
"created_at": "2022-09-04T14:44:47.031043Z",
"structure_string": "K1 Ba3 Ga5 Se10 Cl2\n1.0\n-8.781109 0.000000 0.000000\n-0.003157 -8.786874 0.000000\n4.353070 4.368543 7.933586\nK Ba Ga Se Cl\n1 3 5 10 2\ndirect\n0.484564 0.352837 0.228239 K\n0.743860 0.876704 0.229003 Ba\n0.125296 0.516471 0.771435 Ba\n0.646916 0.254265 0.770808 Ba\n0.071138 0.471600 0.331892 Ga\n0.261498 0.857679 0.329808 Ga\n0.141055 0.929530 0.669181 Ga\n0.525674 0.735735 0.666425 Ga\n0.002232 0.001457 0.001334 Ga\n0.348165 0.444147 0.518291 Se\n0.167002 0.071693 0.516329 Se\n0.928967 0.652027 0.484148 Se\n0.555276 0.836734 0.485534 Se\n0.067001 0.572398 0.141835 Se\n0.430125 0.929374 0.857490 Se\n0.860991 0.192726 0.145958 Se\n0.286121 0.950643 0.145127 Se\n0.043244 0.138144 0.850604 Se\n0.806378 0.714577 0.853937 Se\n0.500503 0.501658 0.998496 Cl\n0.753993 0.249600 0.504124 Cl\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Ba-Cl-Ga-K-Se",
"density": 4.503563438076516,
"density_atomic": 0.034305676975015284,
"volume": 612.1435823958301,
"volume_molar": 17.554356278658794,
"formula_full": "K1 Ba3 Ga5 Se10 Cl2",
"formula_reduced": "KBa3Ga5(Se5Cl)2",
"formula_anonymous": "AB2C3D5E10",
"energy": -93.11706431,
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"spacegroup": 1
},
{
"id": "mp-1236230",
"created_at": "2022-09-04T14:44:47.282501Z",
"structure_string": "Li1 Mn6 O4 F8\n1.0\n-5.284231 -0.484307 -0.053060\n0.379586 5.089601 -6.098434\n-0.528844 -5.313179 -3.185270\nLi Mn O F\n1 6 4 8\ndirect\n0.216716 0.428063 0.595677 Li\n0.504273 0.005173 0.519386 Mn\n0.531409 0.667659 0.166325 Mn\n0.521918 0.319080 0.846377 Mn\n0.878322 0.721457 0.638861 Mn\n0.911022 0.361138 0.251117 Mn\n0.037751 0.956460 0.061704 Mn\n0.780740 0.766646 0.967432 O\n0.664774 0.795458 0.442821 O\n0.659432 0.439516 0.096961 O\n0.375890 0.223567 0.594339 O\n0.846794 0.442102 0.607194 F\n0.792624 0.108138 0.311864 F\n0.695373 0.106801 0.804802 F\n0.334369 0.526662 0.860746 F\n0.311281 0.891067 0.234763 F\n0.204934 0.565985 0.353465 F\n0.195191 0.213506 0.059210 F\n0.203851 0.894852 0.711957 F\n",
"nsites": 19,
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"elements": [
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"F"
],
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"density": 3.6023775429681644,
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"volume": 254.7033594367873,
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"formula_full": "Li1 Mn6 O4 F8",
"formula_reduced": "LiMn6(OF2)4",
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