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{
"id": "mp-574021",
"created_at": "2022-09-04T14:48:30.308235Z",
"structure_string": "Ce2 Zn1 Ni2\n1.0\n-2.200585 2.726504 3.902427\n2.200585 -2.726504 3.902427\n2.200585 2.726504 -3.902427\nCe Zn Ni\n2 1 2\ndirect\n0.701308 0.201308 0.500000 Ce\n0.298692 0.798692 0.500000 Ce\n0.000000 0.000000 0.000000 Zn\n0.733727 0.500000 0.233727 Ni\n0.266273 0.500000 0.766273 Ni\n",
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{
"id": "mp-543091",
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"structure_string": "Li32 Co6 O24\n1.0\n6.537811 0.000000 0.000000\n-0.135727 6.544774 0.000000\n-0.002902 -0.027924 14.028579\nLi Co O\n32 6 24\ndirect\n0.464384 0.029029 0.588167 Li\n0.045714 0.037215 0.259143 Li\n0.044128 0.038784 0.915058 Li\n0.728908 0.221868 0.228676 Li\n0.768749 0.229035 0.567284 Li\n0.778690 0.273032 0.061898 Li\n0.729296 0.225030 0.895908 Li\n0.748221 0.250138 0.395642 Li\n0.748122 0.250675 0.730989 Li\n0.462465 0.455332 0.246011 Li\n0.473572 0.475869 0.583416 Li\n0.463162 0.453387 0.910892 Li\n0.025085 0.476949 0.239060 Li\n0.030535 0.467377 0.581167 Li\n0.022229 0.473840 0.925176 Li\n0.966836 0.527342 0.751625 Li\n0.544721 0.535748 0.076716 Li\n0.538264 0.531738 0.745941 Li\n0.965648 0.534264 0.410111 Li\n0.536278 0.538073 0.416940 Li\n0.246654 0.742690 0.437744 Li\n0.226262 0.722505 0.104022 Li\n0.275872 0.772779 0.270983 Li\n0.227390 0.768680 0.601309 Li\n0.252299 0.744039 0.769887 Li\n0.275413 0.771853 0.937225 Li\n0.964454 0.956057 0.089210 Li\n0.971698 0.967699 0.433804 Li\n0.521554 0.979651 0.082252 Li\n0.523180 0.967950 0.409726 Li\n0.972838 0.974179 0.735744 Li\n0.524463 0.979040 0.763053 Li\n0.245468 0.254079 0.082761 Co\n0.249444 0.251530 0.749425 Co\n0.247712 0.253114 0.417303 Co\n0.743407 0.757382 0.248564 Co\n0.756161 0.757643 0.584337 Co\n0.745749 0.755355 0.917403 Co\n0.762481 0.999064 0.322348 O\n0.730006 0.007942 0.658814 O\n0.766229 0.999047 0.988976 O\n0.999248 0.235988 0.155691 O\n0.986994 0.265709 0.475029 O\n0.987068 0.253035 0.821584 O\n0.511834 0.264356 0.138434 O\n0.510169 0.253797 0.482352 O\n0.511687 0.264569 0.811589 O\n0.754741 0.484763 0.651694 O\n0.742675 0.490789 0.311502 O\n0.738946 0.493015 0.974291 O\n0.261883 0.499980 0.012552 O\n0.246877 0.514826 0.680074 O\n0.253833 0.507531 0.343473 O\n0.006639 0.727971 0.509444 O\n0.008935 0.763327 0.194467 O\n0.009151 0.753258 0.853040 O\n0.487514 0.752594 0.511477 O\n0.501677 0.735637 0.177852 O\n0.499619 0.734985 0.847938 O\n0.234896 0.988011 0.027944 O\n0.241055 0.989993 0.359822 O\n0.258661 0.983005 0.691707 O\n",
"nsites": 62,
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 2.654864941688811,
"density_atomic": 0.10328826716340697,
"volume": 600.2617887074534,
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"formula_full": "Li32 Co6 O24",
"formula_reduced": "Li16(CoO4)3",
"formula_anonymous": "A3B12C16",
"energy": -341.16319768999995,
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"updated_at": "2021-11-28T01:39:51.519000Z",
"spacegroup": 1
},
{
"id": "mp-1105162",
"created_at": "2022-09-04T14:48:30.308063Z",
"structure_string": "Ba1 Fe2 P2 O8\n1.0\n-2.414380 -4.293324 -0.031340\n2.411909 -4.291794 0.042865\n0.119883 -2.873072 8.079291\nBa Fe P O\n1 2 2 8\ndirect\n0.000067 0.999913 0.000082 Ba\n0.180490 0.182401 0.493368 Fe\n0.819303 0.817594 0.506620 Fe\n0.578677 0.572389 0.276681 P\n0.421300 0.427630 0.723391 P\n0.645233 0.631567 0.087171 O\n0.355123 0.368671 0.912774 O\n0.564256 0.850878 0.336235 O\n0.852024 0.239203 0.350968 O\n0.249596 0.567560 0.335711 O\n0.435752 0.148820 0.664016 O\n0.147853 0.760690 0.649037 O\n0.750326 0.432685 0.663946 O\n",
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"elements": [
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"density": 4.357909066315654,
"density_atomic": 0.07772267592689917,
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"formula_full": "Ba1 Fe2 P2 O8",
"formula_reduced": "BaFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -103.42891242,
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"updated_at": "2021-11-28T01:39:52.074000Z",
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},
{
"id": "mp-1174059",
"created_at": "2022-09-04T14:48:30.306048Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.858623 0.000000 0.426900\n-0.056932 5.080048 0.381229\n0.004686 -0.086785 9.753096\nLi Mn Co O\n5 1 2 8\ndirect\n0.623175 0.874042 0.753651 Li\n0.376825 0.125958 0.246349 Li\n0.120499 0.382909 0.759001 Li\n0.879501 0.617091 0.240999 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750180 0.250469 0.499641 Co\n0.249820 0.749531 0.500359 Co\n0.444696 0.833330 0.110608 O\n0.193439 0.068297 0.613122 O\n0.941678 0.287255 0.116644 O\n0.692381 0.564318 0.615239 O\n0.806561 0.931703 0.386878 O\n0.555304 0.166670 0.889392 O\n0.307619 0.435682 0.384761 O\n0.058322 0.712745 0.883356 O\n",
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"elements": [
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"volume": 141.72041922909017,
"volume_molar": 5.334126957273699,
"formula_full": "Li5 Mn1 Co2 O8",
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"energy": -101.99161222,
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{
"id": "mp-705357",
"created_at": "2022-09-04T14:48:30.305596Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.105944 0.000000 0.000000\n0.000000 7.186042 0.000000\n0.000000 3.606162 8.888862\nLi Mn P O\n4 4 8 28\ndirect\n0.526029 0.681209 0.290739 Li\n0.473971 0.318791 0.709261 Li\n0.973971 0.681209 0.790739 Li\n0.026029 0.318791 0.209261 Li\n0.494496 0.254251 0.249020 Mn\n0.005504 0.254251 0.749020 Mn\n0.994496 0.745749 0.250980 Mn\n0.505504 0.745749 0.750980 Mn\n0.791620 0.336247 0.454191 P\n0.735806 0.916938 0.460860 P\n0.208380 0.663753 0.545809 P\n0.291620 0.663753 0.045809 P\n0.764194 0.916938 0.960860 P\n0.264194 0.083062 0.539140 P\n0.235806 0.083062 0.039140 P\n0.708380 0.336247 0.954191 P\n0.885569 0.397048 0.903572 O\n0.925716 0.457620 0.345015 O\n0.422756 0.028535 0.636031 O\n0.690499 0.312048 0.120246 O\n0.309501 0.687952 0.879754 O\n0.574284 0.457620 0.845015 O\n0.169610 0.878223 0.558180 O\n0.358209 0.201013 0.088945 O\n0.141791 0.201013 0.588945 O\n0.190499 0.687952 0.379754 O\n0.703817 0.805271 0.630824 O\n0.114431 0.602952 0.096428 O\n0.074284 0.542380 0.654985 O\n0.669610 0.121777 0.941820 O\n0.614431 0.397048 0.403572 O\n0.077244 0.028535 0.136031 O\n0.330390 0.878223 0.058180 O\n0.922756 0.971465 0.863969 O\n0.809501 0.312048 0.620246 O\n0.641791 0.798987 0.911055 O\n0.830390 0.121777 0.441820 O\n0.858209 0.798987 0.411055 O\n0.577244 0.971465 0.363969 O\n0.385569 0.602952 0.596428 O\n0.796183 0.805271 0.130824 O\n0.296183 0.194729 0.369176 O\n0.425716 0.542380 0.154985 O\n0.203817 0.194729 0.869176 O\n",
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"formula_full": "Li4 Mn4 P8 O28",
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{
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"structure_string": "Sc4 C6 N12\n1.0\n9.855309 -3.012614 0.000000\n9.855309 3.012614 0.000000\n8.934399 0.000000 5.136093\nSc C N\n4 6 12\ndirect\n0.835242 0.835242 0.835242 Sc\n0.335242 0.335242 0.335242 Sc\n0.164758 0.164758 0.164758 Sc\n0.664758 0.664758 0.664758 Sc\n0.250000 0.551013 0.948987 C\n0.551013 0.948987 0.250000 C\n0.948987 0.250000 0.551013 C\n0.051013 0.750000 0.448987 C\n0.750000 0.448987 0.051013 C\n0.448987 0.051013 0.750000 C\n0.139153 0.541882 0.948015 N\n0.541882 0.948015 0.139153 N\n0.948015 0.139153 0.541882 N\n0.041882 0.639153 0.448015 N\n0.639153 0.448015 0.041882 N\n0.448015 0.041882 0.639153 N\n0.860847 0.458118 0.051985 N\n0.458118 0.051985 0.860847 N\n0.051985 0.860847 0.458118 N\n0.958118 0.360847 0.551985 N\n0.360847 0.551985 0.958118 N\n0.551985 0.958118 0.360847 N\n",
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{
"id": "mp-561902",
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"structure_string": "Cs2 Ag6 S4\n1.0\n2.188770 8.161021 0.000000\n-2.188770 8.161021 0.000000\n0.000000 3.584902 8.438454\nCs Ag S\n2 6 4\ndirect\n0.135453 0.135453 0.956831 Cs\n0.864547 0.864547 0.043169 Cs\n0.058324 0.058324 0.598570 Ag\n0.941676 0.941676 0.401430 Ag\n0.404160 0.404160 0.646474 Ag\n0.595840 0.595840 0.353526 Ag\n0.688198 0.688198 0.582120 Ag\n0.311802 0.311802 0.417880 Ag\n0.808367 0.808367 0.685266 S\n0.191633 0.191633 0.314734 S\n0.521669 0.521669 0.764722 S\n0.478331 0.478331 0.235278 S\n",
"nsites": 12,
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],
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{
"id": "mp-774362",
"created_at": "2022-09-04T14:48:30.299854Z",
"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n3.184913 0.000000 0.000000\n0.000000 8.267843 0.000000\n0.000000 0.013279 14.337655\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.500000 0.707105 0.009065 Li\n0.500000 0.659392 0.641691 Li\n0.500000 0.632594 0.348833 Li\n0.500000 0.207319 0.507781 Li\n0.500000 0.159683 0.142296 Li\n0.500000 0.133129 0.849385 Li\n0.000000 0.866295 0.493644 Mn\n0.000000 0.826289 0.185782 Mn\n0.000000 0.808636 0.820455 Mn\n0.000000 0.365203 0.994324 Mn\n0.000000 0.326075 0.685803 Mn\n0.000000 0.312846 0.320773 Fe\n0.500000 0.002137 0.332975 B\n0.000000 0.999970 0.000101 B\n0.500000 0.000072 0.666556 B\n0.500000 0.499909 0.833362 B\n0.000000 0.498493 0.499787 B\n0.500000 0.498888 0.167698 B\n0.500000 0.989714 0.569855 O\n0.500000 0.985901 0.236215 O\n0.500000 0.863270 0.388759 O\n0.500000 0.859954 0.720162 O\n0.000000 0.845226 0.039015 O\n0.500000 0.652180 0.874831 O\n0.500000 0.650021 0.209901 O\n0.000000 0.635329 0.556469 O\n0.000000 0.514638 0.402535 O\n0.500000 0.487772 0.070903 O\n0.500000 0.486129 0.736521 O\n0.500000 0.361598 0.888835 O\n0.500000 0.359540 0.222205 O\n0.000000 0.344828 0.539325 O\n0.500000 0.154975 0.373190 O\n0.500000 0.150349 0.709755 O\n0.000000 0.135600 0.057888 O\n0.000000 0.018941 0.903327 O\n",
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"formula_full": "Li6 Mn5 Fe1 B6 O18",
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{
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"structure_string": "Fe4 H56 C12 Br12 N4 O8\n1.0\n7.643938 0.000000 0.000000\n0.000000 8.580820 0.000000\n0.000000 0.000000 17.465350\nFe H C Br N O\n4 56 12 12 4 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.593292 0.876126 0.766645 H\n0.602289 0.799071 0.519938 H\n0.406708 0.123874 0.233355 H\n0.602289 0.700929 0.019938 H\n0.250000 0.259559 0.631037 H\n0.250000 0.532579 0.221951 H\n0.414588 0.309805 0.280917 H\n0.093292 0.123874 0.233355 H\n0.973215 0.218477 0.690847 H\n0.397711 0.200929 0.480062 H\n0.750000 0.467421 0.778049 H\n0.473215 0.781523 0.309153 H\n0.906708 0.876126 0.766645 H\n0.433803 0.697740 0.968283 H\n0.473215 0.718477 0.809153 H\n0.132313 0.500555 0.134088 H\n0.750000 0.759559 0.868963 H\n0.867687 0.000555 0.365912 H\n0.526785 0.281523 0.190847 H\n0.132313 0.999445 0.634088 H\n0.026785 0.781523 0.309153 H\n0.250000 0.967421 0.721951 H\n0.973215 0.281523 0.190847 H\n0.250000 0.240441 0.131037 H\n0.093292 0.376126 0.733355 H\n0.102289 0.299071 0.980062 H\n0.632313 0.499445 0.865912 H\n0.632313 0.000555 0.365912 H\n0.414588 0.190195 0.780917 H\n0.406708 0.376126 0.733355 H\n0.566197 0.302260 0.031717 H\n0.906708 0.623874 0.266645 H\n0.897711 0.799071 0.519938 H\n0.750000 0.032579 0.278049 H\n0.914588 0.809805 0.219083 H\n0.585412 0.690195 0.719083 H\n0.750000 0.740441 0.368963 H\n0.066197 0.697740 0.968283 H\n0.367687 0.500555 0.134088 H\n0.593292 0.623874 0.266645 H\n0.085412 0.190195 0.780917 H\n0.933803 0.302260 0.031717 H\n0.566197 0.197740 0.531717 H\n0.526785 0.218477 0.690847 H\n0.085412 0.309805 0.280917 H\n0.914588 0.690195 0.719083 H\n0.066197 0.802260 0.468283 H\n0.433803 0.802260 0.468283 H\n0.867687 0.499445 0.865912 H\n0.102289 0.200929 0.480062 H\n0.897711 0.700929 0.019938 H\n0.933803 0.197740 0.531717 H\n0.397711 0.299071 0.980062 H\n0.367687 0.999445 0.634088 H\n0.585412 0.809805 0.219083 H\n0.026785 0.718477 0.809153 H\n0.750000 0.970983 0.333090 C\n0.588028 0.749587 0.774821 C\n0.250000 0.029017 0.666910 C\n0.750000 0.529017 0.833090 C\n0.911972 0.750413 0.274821 C\n0.911972 0.749587 0.774821 C\n0.411972 0.249587 0.725179 C\n0.411972 0.250413 0.225179 C\n0.088028 0.249587 0.725179 C\n0.250000 0.470983 0.166910 C\n0.088028 0.250413 0.225179 C\n0.588028 0.750413 0.274821 C\n0.750000 0.500450 0.604371 Br\n0.750000 0.072427 0.896704 Br\n0.250000 0.000450 0.895629 Br\n0.750000 0.497865 0.081250 Br\n0.750000 0.999550 0.104371 Br\n0.250000 0.502135 0.918750 Br\n0.250000 0.927573 0.103296 Br\n0.250000 0.572427 0.603296 Br\n0.750000 0.427573 0.396704 Br\n0.750000 0.002135 0.581250 Br\n0.250000 0.997865 0.418750 Br\n0.250000 0.499550 0.395629 Br\n0.750000 0.700675 0.816741 N\n0.750000 0.799325 0.316741 N\n0.250000 0.200675 0.683259 N\n0.250000 0.299325 0.183259 N\n0.459658 0.259908 0.520957 O\n0.540342 0.759908 0.979043 O\n0.540342 0.740092 0.479043 O\n0.959658 0.740092 0.479043 O\n0.959658 0.759908 0.979043 O\n0.459658 0.240092 0.020957 O\n0.040342 0.240092 0.020957 O\n0.040342 0.259908 0.520957 O\n",
"nsites": 96,
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"elements": [
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"C",
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],
"chemical_system": "Br-C-Fe-H-N-O",
"density": 2.271149933380595,
"density_atomic": 0.08380076672209737,
"volume": 1145.5742441875036,
"volume_molar": 7.1862597390914145,
"formula_full": "Fe4 H56 C12 Br12 N4 O8",
"formula_reduced": "FeH14C3Br3NO2",
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"energy": -488.8972571500001,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.52525715,
"band_gap": 4.2954,
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"updated_at": "2021-11-28T01:39:49.850000Z",
"spacegroup": 62
},
{
"id": "mp-1246763",
"created_at": "2022-09-04T14:48:30.291908Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n11.189625 0.000000 0.000000\n0.000000 3.462119 0.000000\n0.000000 0.000000 13.031028\nNb Cr Ag S\n2 6 4 16\ndirect\n0.087678 0.250000 0.596012 Nb\n0.587678 0.250000 0.903988 Nb\n0.058191 0.250000 0.116924 Cr\n0.946563 0.750000 0.894403 Cr\n0.446563 0.750000 0.605597 Cr\n0.558191 0.250000 0.383076 Cr\n0.914148 0.750000 0.400352 Cr\n0.414148 0.750000 0.099648 Cr\n0.255188 0.250000 0.317989 Ag\n0.751288 0.750000 0.660199 Ag\n0.251288 0.750000 0.839801 Ag\n0.755188 0.250000 0.182011 Ag\n0.020767 0.750000 0.717814 S\n0.967056 0.250000 0.286259 S\n0.467056 0.250000 0.213741 S\n0.520767 0.750000 0.782186 S\n0.084545 0.250000 0.934258 S\n0.916686 0.750000 0.072353 S\n0.416686 0.750000 0.427647 S\n0.584545 0.250000 0.565742 S\n0.119776 0.750000 0.459978 S\n0.878154 0.250000 0.525046 S\n0.378154 0.250000 0.974954 S\n0.619776 0.750000 0.040022 S\n0.201427 0.750000 0.152638 S\n0.798534 0.250000 0.853778 S\n0.298534 0.250000 0.646222 S\n0.701427 0.750000 0.347362 S\n",
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],
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"formula_full": "Nb2 Cr6 Ag4 S16",
"formula_reduced": "NbCr3(AgS4)2",
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},
{
"id": "mp-1212257",
"created_at": "2022-09-04T14:48:30.290987Z",
"structure_string": "Np2 Mn2 O6 F12\n1.0\n3.626192 6.341682 0.000000\n-3.626192 6.341682 0.000000\n0.000000 2.839906 9.397397\nNp Mn O F\n2 2 6 12\ndirect\n0.544446 0.455554 0.500000 Np\n0.250210 0.749790 0.000000 Np\n0.348099 0.058266 0.259399 Mn\n0.941734 0.651901 0.740601 Mn\n0.796329 0.203671 0.500000 O\n0.002650 0.997350 0.000000 O\n0.147496 0.287575 0.283211 O\n0.712425 0.852504 0.716789 O\n0.576512 0.046588 0.243389 O\n0.953412 0.423488 0.756611 O\n0.611666 0.501365 0.283798 F\n0.498635 0.388334 0.716202 F\n0.323721 0.856536 0.399681 F\n0.143464 0.676279 0.600319 F\n0.388869 0.297047 0.486348 F\n0.702953 0.611131 0.513652 F\n0.371148 0.427964 0.012293 F\n0.572036 0.628852 0.987707 F\n0.166776 0.684417 0.212426 F\n0.315583 0.833224 0.787574 F\n0.328375 0.974739 0.107903 F\n0.025261 0.671625 0.892097 F\n",
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],
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"formula_full": "Np2 Mn2 O6 F12",
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{
"id": "mp-1206704",
"created_at": "2022-09-04T14:48:30.282174Z",
"structure_string": "Mo1 Pd2\n1.0\n-1.389347 1.983321 4.152180\n1.389347 -1.983321 4.152180\n1.389347 1.983321 -4.152180\nMo Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Mo\n0.334524 0.334524 0.000000 Pd\n0.665476 0.665476 0.000000 Pd\n",
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]
}