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{
"id": "mp-1191456",
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"structure_string": "Sm2 Mn3 Cu9 P7\n1.0\n3.752092 0.000000 0.000000\n0.000000 9.314470 0.000000\n0.000000 4.564814 8.190495\nSm Mn Cu P\n2 3 9 7\ndirect\n0.000000 0.664810 0.666487 Sm\n0.500000 0.335884 0.328981 Sm\n0.500000 0.786213 0.129305 Mn\n0.500000 0.121530 0.086456 Mn\n0.500000 0.086547 0.791829 Mn\n0.000000 0.570534 0.379949 Cu\n0.000000 0.381925 0.047965 Cu\n0.000000 0.048954 0.568276 Cu\n0.000000 0.840763 0.882706 Cu\n0.000000 0.879249 0.281929 Cu\n0.000000 0.274868 0.841543 Cu\n0.500000 0.614850 0.958406 Cu\n0.500000 0.959482 0.426371 Cu\n0.500000 0.429389 0.613487 Cu\n0.000000 0.600115 0.123968 P\n0.000000 0.127202 0.274313 P\n0.000000 0.287121 0.588489 P\n0.500000 0.880991 0.708335 P\n0.500000 0.710636 0.404019 P\n0.500000 0.401958 0.886923 P\n0.000000 0.996977 0.010263 P\n",
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{
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"nsites": 36,
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"elements": [
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"chemical_system": "Ga-Ni-Si",
"density": 7.8613174415413924,
"density_atomic": 0.0891274386085122,
"volume": 403.9160169084202,
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"formula_full": "Ga4 Si8 Ni24",
"formula_reduced": "Ga(SiNi3)2",
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"spacegroup": 6
},
{
"id": "mp-1221731",
"created_at": "2022-09-04T14:41:20.279840Z",
"structure_string": "Mn3 Cr1 P4\n1.0\n3.126834 0.000000 0.000000\n0.000000 5.255386 0.000000\n0.000000 0.014443 5.909194\nMn Cr P\n3 1 4\ndirect\n0.500000 0.004692 0.195520 Mn\n0.000000 0.495118 0.696893 Mn\n0.000000 0.995050 0.802930 Mn\n0.500000 0.505838 0.304373 Cr\n0.500000 0.688303 0.931416 P\n0.500000 0.188361 0.569164 P\n0.000000 0.309683 0.066188 P\n0.000000 0.812956 0.433516 P\n",
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"elements": [
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"volume": 97.10412822901074,
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"formula_full": "Mn3 Cr1 P4",
"formula_reduced": "Mn3CrP4",
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"energy": -63.5328774,
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{
"id": "mp-775131",
"created_at": "2022-09-04T14:41:20.630452Z",
"structure_string": "Co3 Sn1 P4 O16\n1.0\n5.976108 0.000000 0.000000\n0.000000 4.918713 0.000000\n0.000000 0.071350 9.906165\nCo Sn P O\n3 1 4 16\ndirect\n0.500000 0.968162 0.267489 Co\n0.500000 0.542207 0.775790 Co\n0.000000 0.460861 0.232356 Co\n0.000000 0.040143 0.723002 Sn\n0.000000 0.900763 0.396506 P\n0.000000 0.596874 0.909173 P\n0.500000 0.410652 0.101771 P\n0.500000 0.085029 0.589537 P\n0.000000 0.830908 0.549144 O\n0.202301 0.757574 0.327424 O\n0.797699 0.757574 0.327424 O\n0.500000 0.783721 0.617608 O\n0.500000 0.720757 0.127928 O\n0.199155 0.746926 0.834414 O\n0.800845 0.746926 0.834414 O\n0.000000 0.644981 0.061414 O\n0.500000 0.356381 0.951836 O\n0.702122 0.264930 0.174504 O\n0.297878 0.264930 0.174504 O\n0.000000 0.288352 0.884680 O\n0.000000 0.212598 0.377496 O\n0.703993 0.235326 0.661931 O\n0.296007 0.235326 0.661931 O\n0.500000 0.148100 0.437723 O\n",
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"elements": [
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"density_atomic": 0.08242059853167975,
"volume": 291.1893437752116,
"volume_molar": 7.3065967334431425,
"formula_full": "Co3 Sn1 P4 O16",
"formula_reduced": "Co3Sn(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -178.32362037,
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"updated_at": "2021-11-28T01:35:17.864000Z",
"spacegroup": 6
},
{
"id": "mp-1233046",
"created_at": "2022-09-04T14:41:20.740087Z",
"structure_string": "Y4 Mg1 Ag4 O12\n1.0\n6.144497 0.851803 0.000000\n1.110672 6.875003 0.000000\n0.000000 0.000000 7.080002\nY Mg Ag O\n4 1 4 12\ndirect\n0.038328 0.883481 0.750000 Y\n0.428503 0.541982 0.250000 Y\n0.566373 0.460086 0.750000 Y\n0.966169 0.145829 0.250000 Y\n0.852435 0.719320 0.250000 Mg\n0.031020 0.459413 0.546580 Ag\n0.519906 0.997345 0.502662 Ag\n0.519906 0.997345 0.997338 Ag\n0.031020 0.459413 0.953420 Ag\n0.722416 0.381341 0.445369 O\n0.181344 0.082448 0.532154 O\n0.858940 0.918484 0.050515 O\n0.281248 0.623814 0.946209 O\n0.281248 0.623814 0.553791 O\n0.858940 0.918484 0.449485 O\n0.181344 0.082448 0.967846 O\n0.722416 0.381341 0.054631 O\n0.114193 0.439781 0.250000 O\n0.597050 0.121079 0.750000 O\n0.503288 0.840534 0.250000 O\n0.803438 0.652218 0.750000 O\n",
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"elements": [
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],
"chemical_system": "Ag-Mg-O-Y",
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"density_atomic": 0.07182301107131243,
"volume": 292.38540248819817,
"volume_molar": 8.38469547596754,
"formula_full": "Y4 Mg1 Ag4 O12",
"formula_reduced": "Y4Mg(AgO3)4",
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"energy": -144.64858474,
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"spacegroup": 6
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{
"id": "mp-771949",
"created_at": "2022-09-04T14:41:21.256950Z",
"structure_string": "Ti1 Mn3 P4 O16\n1.0\n6.042891 0.000000 0.000000\n0.000000 4.959685 0.000000\n0.000000 0.044323 9.960254\nTi Mn P O\n1 3 4 16\ndirect\n0.500000 0.963890 0.723381 Ti\n0.000000 0.067086 0.288862 Mn\n0.000000 0.458668 0.776154 Mn\n0.500000 0.574795 0.215317 Mn\n0.500000 0.084275 0.398418 P\n0.500000 0.389775 0.901078 P\n0.000000 0.585791 0.104415 P\n0.000000 0.934810 0.594585 P\n0.500000 0.136271 0.553609 O\n0.299937 0.227398 0.331624 O\n0.700063 0.227398 0.331624 O\n0.000000 0.238116 0.605269 O\n0.000000 0.276988 0.127256 O\n0.306424 0.234148 0.829637 O\n0.693576 0.234148 0.829637 O\n0.500000 0.354400 0.052522 O\n0.000000 0.643696 0.955103 O\n0.799669 0.727397 0.175785 O\n0.200331 0.727397 0.175785 O\n0.500000 0.690699 0.861314 O\n0.500000 0.776343 0.380567 O\n0.795152 0.801828 0.670412 O\n0.204848 0.801828 0.670412 O\n0.000000 0.842854 0.447235 O\n",
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{
"id": "mp-1227606",
"created_at": "2022-09-04T14:41:21.266695Z",
"structure_string": "Ba1 Sr1 Y1 Tl1 Cu2 O7\n1.0\n3.851185 0.000000 0.000000\n0.000000 3.870013 0.000000\n0.000000 0.035823 12.495064\nBa Sr Y Tl Cu O\n1 1 1 1 2 7\ndirect\n0.500000 0.484472 0.794287 Ba\n0.500000 0.483782 0.210222 Sr\n0.500000 0.497720 0.495688 Y\n0.000000 0.917170 0.007858 Tl\n0.000000 0.995333 0.625960 Cu\n0.000000 0.996058 0.359307 Cu\n0.500000 0.995521 0.610308 O\n0.000000 0.495602 0.610820 O\n0.500000 0.997634 0.379900 O\n0.000000 0.496157 0.378885 O\n0.000000 0.992852 0.837834 O\n0.000000 0.000713 0.177611 O\n0.500000 0.561987 0.011318 O\n",
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"formula_full": "Ba1 Sr1 Y1 Tl1 Cu2 O7",
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{
"id": "mp-1234262",
"created_at": "2022-09-04T14:41:21.336458Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.291920 0.000000 0.000000\n0.000000 8.998901 -1.365099\n0.000000 0.042796 9.124442\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.863666 0.651865 Ba\n0.750000 0.601475 0.839174 Ba\n0.250000 0.394356 0.160571 Ba\n0.750000 0.096964 0.906547 Ba\n0.250000 0.908734 0.115223 Ba\n0.750000 0.164626 0.390657 Ba\n0.750000 0.862363 0.562475 Mg\n0.250000 0.285734 0.726034 Sc\n0.750000 0.722505 0.246561 Sc\n0.250000 0.485431 0.536516 C\n0.750000 0.509432 0.439671 C\n0.250000 0.583256 0.449600 O\n0.750000 0.655378 0.458918 O\n0.250000 0.521946 0.682417 O\n0.250000 0.342680 0.488285 O\n0.750000 0.440489 0.551380 O\n0.750000 0.446283 0.302805 O\n0.491935 0.157029 0.159462 F\n0.250000 0.114484 0.867674 F\n0.750000 0.891478 0.129154 F\n0.483030 0.832513 0.884340 F\n0.484295 0.147731 0.631707 F\n0.506410 0.636077 0.120480 F\n0.014249 0.365533 0.884612 F\n0.485751 0.365533 0.884612 F\n0.015705 0.147731 0.631707 F\n0.966811 0.876191 0.377350 F\n0.016970 0.832513 0.884340 F\n0.008065 0.157029 0.159462 F\n0.993590 0.636077 0.120480 F\n0.533189 0.876191 0.377350 F\n",
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"density": 4.253107625054919,
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"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
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"energy": -208.87031482,
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"spacegroup": 6
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{
"id": "mp-1177555",
"created_at": "2022-09-04T14:41:21.769915Z",
"structure_string": "Li8 Mn10 Fe8 O36\n1.0\n2.912402 0.000000 0.000000\n0.000000 9.108436 0.000000\n0.000000 0.036604 24.782805\nLi Mn Fe O\n8 10 8 36\ndirect\n0.500000 0.817306 0.990357 Li\n0.500000 0.789246 0.206745 Li\n0.500000 0.706563 0.702884 Li\n0.500000 0.684304 0.490599 Li\n0.500000 0.316931 0.508710 Li\n0.500000 0.295156 0.299054 Li\n0.500000 0.206522 0.796590 Li\n0.500000 0.184932 0.008630 Li\n0.500000 0.000116 0.500096 Mn\n0.500000 0.999984 0.103934 Mn\n0.000000 0.846138 0.810100 Mn\n0.000000 0.653965 0.308938 Mn\n0.500000 0.498912 0.603573 Mn\n0.500000 0.501843 0.998698 Mn\n0.500000 0.501827 0.396371 Mn\n0.000000 0.346495 0.690777 Mn\n0.000000 0.156139 0.190068 Mn\n0.500000 0.999401 0.896895 Mn\n0.500000 0.993021 0.306387 Fe\n0.000000 0.844447 0.587758 Fe\n0.000000 0.653020 0.087180 Fe\n0.500000 0.507267 0.807313 Fe\n0.500000 0.486457 0.191824 Fe\n0.000000 0.344286 0.911928 Fe\n0.000000 0.155695 0.412496 Fe\n0.500000 0.008103 0.693648 Fe\n0.500000 0.009838 0.422094 O\n0.500000 0.990249 0.578051 O\n0.000000 0.943312 0.942476 O\n0.000000 0.959209 0.157971 O\n0.000000 0.874778 0.668304 O\n0.500000 0.893677 0.761851 O\n0.000000 0.857257 0.502267 O\n0.000000 0.856171 0.283238 O\n0.500000 0.807523 0.859113 O\n0.500000 0.803246 0.080933 O\n0.500000 0.694402 0.579605 O\n0.500000 0.693358 0.358217 O\n0.000000 0.644898 0.785295 O\n0.000000 0.645062 0.001474 O\n0.500000 0.607840 0.260961 O\n0.000000 0.614292 0.166710 O\n0.000000 0.541728 0.657464 O\n0.000000 0.557194 0.442022 O\n0.500000 0.508740 0.076236 O\n0.500000 0.491112 0.920627 O\n0.000000 0.442769 0.558175 O\n0.000000 0.458480 0.342460 O\n0.000000 0.372322 0.831668 O\n0.500000 0.394852 0.738740 O\n0.000000 0.358914 0.996955 O\n0.000000 0.357816 0.214990 O\n0.500000 0.306722 0.641894 O\n0.500000 0.305792 0.420458 O\n0.500000 0.194614 0.921102 O\n0.500000 0.193763 0.141112 O\n0.000000 0.145363 0.716264 O\n0.000000 0.143203 0.497886 O\n0.500000 0.110666 0.238657 O\n0.000000 0.125917 0.331913 O\n0.000000 0.041829 0.843116 O\n0.000000 0.055020 0.058150 O\n",
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{
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}