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{
"id": "mp-1194736",
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"structure_string": "Na10 Mn6 S8 O32 F8\n1.0\n-0.010283 -0.013886 9.106094\n6.341506 6.759796 -1.357578\n-7.035408 6.754993 0.256764\nNa Mn S O F\n10 6 8 32 8\ndirect\n0.000000 0.250000 0.750001 Na\n0.999999 0.750000 0.250000 Na\n0.018109 0.851308 0.886809 Na\n0.018110 0.351308 0.386809 Na\n0.981891 0.148693 0.113190 Na\n0.981890 0.648691 0.613188 Na\n0.339361 0.377156 0.116905 Na\n0.339364 0.877152 0.616904 Na\n0.660636 0.622846 0.883093 Na\n0.660637 0.122847 0.383094 Na\n0.000043 0.499961 0.000021 Mn\n0.357011 0.283738 0.555734 Mn\n0.642980 0.716258 0.444274 Mn\n0.999997 0.000034 0.499964 Mn\n0.357022 0.783743 0.055731 Mn\n0.642986 0.216245 0.944291 Mn\n0.298184 0.588954 0.366296 S\n0.298186 0.088954 0.866290 S\n0.701814 0.411045 0.633704 S\n0.701814 0.911046 0.133709 S\n0.280621 0.546533 0.798714 S\n0.280621 0.046546 0.298721 S\n0.719373 0.453461 0.201289 S\n0.719376 0.953456 0.701279 S\n0.217487 0.661984 0.729660 O\n0.217490 0.161977 0.229662 O\n0.782512 0.338019 0.270337 O\n0.782510 0.838024 0.770337 O\n0.315152 0.434558 0.392935 O\n0.315156 0.934551 0.892944 O\n0.684847 0.565443 0.607064 O\n0.684844 0.065450 0.107056 O\n0.337142 0.618326 0.218335 O\n0.337142 0.118318 0.718340 O\n0.662859 0.381674 0.781666 O\n0.662858 0.881683 0.281660 O\n0.599500 0.811706 0.047484 O\n0.599507 0.311701 0.547486 O\n0.400497 0.188295 0.952515 O\n0.400491 0.688300 0.452515 O\n0.349724 0.453776 0.704118 O\n0.349729 0.953762 0.204104 O\n0.650275 0.546225 0.295881 O\n0.650270 0.046238 0.795894 O\n0.154446 0.445505 0.873522 O\n0.154448 0.945497 0.373519 O\n0.845547 0.554502 0.126482 O\n0.845550 0.054504 0.626482 O\n0.388944 0.605552 0.904137 O\n0.388944 0.105543 0.404132 O\n0.611057 0.394450 0.095860 O\n0.611055 0.894458 0.595866 O\n0.141324 0.107808 0.898403 O\n0.141323 0.607814 0.398404 O\n0.858676 0.892192 0.101596 O\n0.858676 0.392187 0.601597 O\n0.918552 0.601265 0.859343 F\n0.918555 0.101257 0.359350 F\n0.081439 0.398744 0.140647 F\n0.081448 0.898737 0.640657 F\n0.121597 0.709756 0.047482 F\n0.121587 0.209755 0.547485 F\n0.878401 0.290244 0.952517 F\n0.878411 0.790245 0.452515 F\n",
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"density_atomic": 0.07777174802165264,
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"formula_full": "Na10 Mn6 S8 O32 F8",
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"updated_at": "2021-11-28T01:39:57.731000Z",
"spacegroup": 2
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{
"id": "mp-1184170",
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"structure_string": "Dy2 In1 Ag1\n1.0\n0.000000 3.718284 3.718284\n3.718284 0.000000 3.718284\n3.718284 3.718284 0.000000\nDy In Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Dy\n0.750000 0.750000 0.750000 Dy\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ag\n",
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"formula_full": "Dy2 In1 Ag1",
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"updated_at": "2021-11-28T01:39:55.146000Z",
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},
{
"id": "mp-989634",
"created_at": "2022-09-04T14:48:31.283676Z",
"structure_string": "Ca4 Tc4 N12\n1.0\n4.957130 5.492830 0.000000\n-4.957130 5.492830 0.000000\n0.000000 2.208382 5.835505\nCa Tc N\n4 4 12\ndirect\n0.304220 0.695780 0.250000 Ca\n0.086160 0.913840 0.750000 Ca\n0.913840 0.086160 0.250000 Ca\n0.695780 0.304220 0.750000 Ca\n0.799870 0.621890 0.269610 Tc\n0.621890 0.799870 0.769610 Tc\n0.378110 0.200130 0.230390 Tc\n0.200130 0.378110 0.730390 Tc\n0.653580 0.648280 0.555330 N\n0.227720 0.007540 0.337990 N\n0.648280 0.653580 0.055330 N\n0.351720 0.346420 0.944670 N\n0.610680 0.121560 0.170250 N\n0.007540 0.227720 0.837990 N\n0.346420 0.351720 0.444670 N\n0.992460 0.772280 0.162010 N\n0.772280 0.992460 0.662010 N\n0.121560 0.610680 0.670250 N\n0.389320 0.878440 0.829750 N\n0.878440 0.389320 0.329750 N\n",
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"elements": [
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{
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"structure_string": "Ac1 Yb1 Tl2\n1.0\n0.000000 4.035716 4.035716\n4.035716 0.000000 4.035716\n4.035716 4.035716 0.000000\nAc Yb Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
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"density": 10.216496685803568,
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"spacegroup": 225
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{
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"structure_string": "Ti2 Al1 Cu1\n1.0\n0.000000 3.153677 3.153677\n3.153677 0.000000 3.153677\n3.153677 3.153677 0.000000\nTi Al Cu\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Cu\n",
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"density": 4.93049650821584,
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"formula_full": "Ti2 Al1 Cu1",
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{
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"created_at": "2022-09-04T14:48:31.270684Z",
"structure_string": "Sr4 Y4 Co4 O16\n1.0\n-3.754474 3.761174 0.003377\n-1.879605 1.883055 6.245512\n7.707212 7.714998 0.003233\nSr Y Co O\n4 4 4 16\ndirect\n0.856018 0.291797 0.254897 Sr\n0.360839 0.291372 0.495825 Sr\n0.851746 0.294061 0.750404 Sr\n0.346095 0.294083 0.999217 Sr\n0.657672 0.718618 0.512728 Y\n0.154118 0.717717 0.737151 Y\n0.620256 0.716131 0.011887 Y\n0.124976 0.716593 0.238645 Y\n0.993966 0.000983 0.000917 Co\n0.502625 0.996839 0.251582 Co\n0.006773 0.995526 0.498433 Co\n0.496097 0.004028 0.750492 Co\n0.710672 0.663666 0.212020 O\n0.144381 0.663875 0.536200 O\n0.628247 0.672906 0.720003 O\n0.194203 0.672925 0.030440 O\n0.818236 0.370275 0.483867 O\n0.319060 0.358589 0.765443 O\n0.814759 0.361651 0.983376 O\n0.320594 0.368683 0.266715 O\n0.289816 0.925179 0.376262 O\n0.756787 0.009579 0.624342 O\n0.248654 0.968189 0.876590 O\n0.742759 0.015520 0.121948 O\n0.774742 0.953698 0.373427 O\n0.247849 0.013704 0.623442 O\n0.764735 0.935583 0.873096 O\n0.253320 0.008230 0.130649 O\n",
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"density": 5.496797337206151,
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"volume": 361.85395041557695,
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"formula_full": "Sr4 Y4 Co4 O16",
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{
"id": "mp-1225624",
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"structure_string": "Eu2 Mg1 Ga3\n1.0\n2.354877 5.471975 0.000000\n-2.354877 5.471975 0.000000\n0.000000 5.276825 5.543341\nEu Mg Ga\n2 1 3\ndirect\n0.953300 0.953300 0.798477 Eu\n0.045785 0.045785 0.201664 Eu\n0.336237 0.336237 0.597836 Mg\n0.669248 0.669248 0.397725 Ga\n0.654176 0.654176 0.788965 Ga\n0.341253 0.341253 0.215334 Ga\n",
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"volume": 142.86107814176862,
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"formula_full": "Eu2 Mg1 Ga3",
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{
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"structure_string": "Nb2 Co6 O16\n1.0\n5.727535 -0.009481 0.020156\n2.855886 5.006283 -0.091218\n0.030382 -0.189318 9.274032\nNb Co O\n2 6 16\ndirect\n0.681620 0.640328 0.503535 Nb\n0.330761 0.327644 0.994320 Nb\n0.170331 0.658932 0.713819 Co\n0.823731 0.344100 0.214689 Co\n0.170037 0.166112 0.712968 Co\n0.331248 0.841758 0.216221 Co\n0.665159 0.165550 0.714278 Co\n0.829166 0.836581 0.216159 Co\n0.329356 0.826063 0.600438 O\n0.153775 0.679895 0.101270 O\n0.526483 0.513544 0.334963 O\n0.477173 0.489336 0.824812 O\n0.690506 0.647690 0.111331 O\n0.344405 0.321540 0.611774 O\n0.972393 0.028308 0.308170 O\n0.992236 0.006550 0.810168 O\n0.840673 0.318167 0.604095 O\n0.656384 0.188516 0.094127 O\n0.531509 0.961999 0.334231 O\n0.036224 0.489110 0.826105 O\n0.964879 0.503744 0.338982 O\n0.481398 0.040617 0.827724 O\n0.155762 0.176583 0.098196 O\n0.844584 0.827540 0.603341 O\n",
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{
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"structure_string": "Li3 Ni1 O6\n1.0\n-3.550982 -6.150482 0.000000\n-3.746303 6.263251 0.000000\n0.000000 0.000000 -33.522628\nLi Ni O\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.500000 -0.000000 Li\n0.000000 0.000000 -0.000000 Ni\n0.000000 0.000000 0.755598 O\n0.000000 0.000000 0.244402 O\n0.763693 0.736249 -0.000000 O\n0.236307 0.263751 -0.000000 O\n0.027444 0.263751 -0.000000 O\n0.972556 0.736249 -0.000000 O\n",
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"volume": 1517.9803814684983,
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"formula_full": "Li3 Ni1 O6",
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{
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"structure_string": "Sr1 Si2 Pt2\n1.0\n-2.168991 2.168991 5.133536\n2.168991 -2.168991 5.133536\n2.168991 2.168991 -5.133536\nSr Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.640434 0.640434 0.000000 Pt\n0.359566 0.359566 0.000000 Pt\n",
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{
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"structure_string": "Sr2 Pr1 Cu2 Bi2 O8\n1.0\n-1.917068 1.917068 15.374880\n1.917068 -1.917068 15.374880\n1.917068 1.917068 -15.374880\nSr Pr Cu Bi O\n2 1 2 2 8\ndirect\n0.115597 0.115597 0.000000 Sr\n0.884403 0.884403 0.000000 Sr\n0.000000 0.000000 0.000000 Pr\n0.444662 0.444662 0.000000 Cu\n0.555338 0.555338 0.000000 Cu\n0.295357 0.295357 0.000000 Bi\n0.704643 0.704643 0.000000 Bi\n0.552503 0.052503 0.500000 O\n0.447497 0.947497 0.500000 O\n0.052503 0.552503 0.500000 O\n0.947497 0.447497 0.500000 O\n0.203294 0.203294 0.000000 O\n0.796706 0.796706 0.000000 O\n0.364281 0.364281 0.000000 O\n0.635719 0.635719 0.000000 O\n",
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"volume": 226.019943500512,
"volume_molar": 9.07415942884887,
"formula_full": "Sr2 Pr1 Cu2 Bi2 O8",
"formula_reduced": "Sr2PrCu2(BiO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -95.47334715,
"energy_per_atom": -6.364889809999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.97734715,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.141000Z",
"spacegroup": 139
},
{
"id": "mp-752430",
"created_at": "2022-09-04T14:48:31.254069Z",
"structure_string": "Li16 Mn4 Si8 O28\n1.0\n0.000005 5.490430 -0.000017\n-13.486990 -0.000011 0.209915\n-0.637740 -0.000026 8.137220\nLi Mn Si O\n16 4 8 28\ndirect\n0.158614 0.421856 0.875556 Li\n0.658628 0.921877 0.875560 Li\n0.841390 0.421855 0.375557 Li\n0.341377 0.921874 0.375561 Li\n0.177359 0.293343 0.594278 Li\n0.677363 0.793357 0.594273 Li\n0.822649 0.293342 0.094284 Li\n0.322640 0.793360 0.094275 Li\n0.354719 0.223635 0.946912 Li\n0.854780 0.723653 0.946905 Li\n0.645274 0.223636 0.446905 Li\n0.145220 0.723653 0.446904 Li\n0.690187 0.495212 0.021175 Li\n0.190184 0.995223 0.021176 Li\n0.309819 0.495214 0.521178 Li\n0.809813 0.995222 0.521186 Li\n0.338637 0.649275 0.799225 Mn\n0.661363 0.649273 0.299223 Mn\n0.838511 0.149317 0.799251 Mn\n0.161479 0.149294 0.299273 Mn\n0.670000 0.365305 0.736711 Si\n0.170021 0.865313 0.736719 Si\n0.329999 0.365305 0.236709 Si\n0.829981 0.865314 0.236720 Si\n0.334467 0.073808 0.671380 Si\n0.834474 0.573819 0.671332 Si\n0.665532 0.073807 0.171376 Si\n0.165534 0.573821 0.171348 Si\n0.685636 0.473765 0.604860 O\n0.185635 0.973770 0.604859 O\n0.314361 0.473767 0.104860 O\n0.814365 0.973769 0.104860 O\n0.815656 0.388454 0.902275 O\n0.315659 0.888457 0.902277 O\n0.184346 0.388454 0.402274 O\n0.684342 0.888457 0.402278 O\n0.385277 0.337093 0.770143 O\n0.885272 0.837101 0.770144 O\n0.614723 0.337093 0.270144 O\n0.114730 0.837100 0.270144 O\n0.811409 0.279184 0.640085 O\n0.311406 0.779182 0.640092 O\n0.188589 0.279182 0.140088 O\n0.688592 0.779182 0.140091 O\n0.313287 0.165012 0.524578 O\n0.813220 0.664989 0.524539 O\n0.686713 0.165010 0.024575 O\n0.186781 0.664989 0.024542 O\n0.196531 0.106812 0.837201 O\n0.696619 0.606850 0.837174 O\n0.803467 0.106812 0.337200 O\n0.303364 0.606861 0.337201 O\n0.620081 0.042666 0.705330 O\n0.120111 0.542657 0.705313 O\n0.379918 0.042666 0.205330 O\n0.879891 0.542658 0.205312 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.7687800158115072,
"density_atomic": 0.09305091747138124,
"volume": 601.8210407997683,
"volume_molar": 6.471876821474835,
"formula_full": "Li16 Mn4 Si8 O28",
"formula_reduced": "Li4MnSi2O7",
"formula_anonymous": "AB2C4D7",
"energy": -403.79376146,
"energy_per_atom": -7.210602883214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.88576146,
"band_gap": 3.653,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.638000Z",
"spacegroup": 9
}
]
}