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{
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{
"id": "mp-974437",
"created_at": "2022-09-04T14:44:26.017655Z",
"structure_string": "Re4 C2\n1.0\n1.433013 -2.482051 0.000000\n1.433013 2.482051 0.000000\n0.000000 0.000000 9.915113\nRe C\n4 2\ndirect\n0.333333 0.666667 0.608386 Re\n0.666667 0.333333 0.108386 Re\n0.666667 0.333333 0.391614 Re\n0.333333 0.666667 0.891614 Re\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n",
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{
"id": "mp-722318",
"created_at": "2022-09-04T14:44:26.942870Z",
"structure_string": "Tm2 H32 C8 N22 O26\n1.0\n7.643208 0.000000 0.000000\n-0.853346 11.318937 0.000000\n-1.278655 -4.705852 11.018796\nTm H C N O\n2 32 8 22 26\ndirect\n0.690657 0.846392 0.685325 Tm\n0.309343 0.153608 0.314675 Tm\n0.117436 0.965412 0.849920 H\n0.882564 0.034588 0.150080 H\n0.258136 0.917216 0.944519 H\n0.741864 0.082784 0.055481 H\n0.926349 0.687204 0.955097 H\n0.073651 0.312796 0.044903 H\n0.140050 0.768244 0.017671 H\n0.859950 0.231756 0.982329 H\n0.658869 0.776267 0.284065 H\n0.341131 0.223733 0.715935 H\n0.466016 0.672324 0.203902 H\n0.533984 0.327676 0.796098 H\n0.364368 0.627427 0.470105 H\n0.635632 0.372573 0.529895 H\n0.310836 0.571672 0.311472 H\n0.689164 0.428328 0.688528 H\n0.194177 0.542461 0.635966 H\n0.805823 0.457539 0.364034 H\n0.204437 0.546324 0.782912 H\n0.795563 0.453676 0.217088 H\n0.589159 0.769162 0.903313 H\n0.410841 0.230838 0.096687 H\n0.427532 0.673033 0.934516 H\n0.572468 0.326967 0.065484 H\n0.721321 0.986018 0.498732 H\n0.278679 0.013982 0.501268 H\n0.844099 0.117238 0.488382 H\n0.155901 0.882762 0.511618 H\n0.028077 0.252989 0.798941 H\n0.971923 0.747011 0.201059 H\n0.990539 0.279282 0.666326 H\n0.009461 0.720718 0.333674 H\n0.998132 0.830602 0.900012 C\n0.001868 0.169398 0.099988 C\n0.515881 0.718591 0.390182 C\n0.484119 0.281409 0.609818 C\n0.398177 0.667848 0.760206 C\n0.601823 0.332152 0.239794 C\n0.872943 0.106608 0.656531 C\n0.127057 0.893392 0.343469 C\n0.136524 0.909020 0.896928 N\n0.863476 0.090980 0.103072 N\n0.019490 0.764083 0.971022 N\n0.980510 0.235917 0.028978 N\n0.545890 0.724049 0.284695 N\n0.454110 0.275951 0.715305 N\n0.382661 0.634525 0.390438 N\n0.617339 0.365475 0.609562 N\n0.250496 0.582107 0.724336 N\n0.749504 0.417893 0.275664 N\n0.470513 0.712732 0.877396 N\n0.529487 0.287268 0.122604 N\n0.802287 0.070459 0.539696 N\n0.197713 0.929541 0.460304 N\n0.988094 0.216263 0.707814 N\n0.011906 0.783737 0.292186 N\n0.458463 0.029376 0.805380 N\n0.541537 0.970624 0.194620 N\n0.927181 0.687499 0.545196 N\n0.072819 0.312501 0.454804 N\n0.242871 0.512649 0.022038 N\n0.757129 0.487351 0.977962 N\n0.846931 0.820354 0.837961 O\n0.153069 0.179646 0.162039 O\n0.613210 0.794774 0.488689 O\n0.386790 0.205226 0.511311 O\n0.463808 0.707665 0.685283 O\n0.536192 0.292335 0.314717 O\n0.835165 0.040194 0.717362 O\n0.164835 0.959806 0.282638 O\n0.579232 0.993942 0.864799 O\n0.420768 0.006058 0.135201 O\n0.443574 0.974893 0.689438 O\n0.556426 0.025107 0.310562 O\n0.362336 0.110376 0.857063 O\n0.637664 0.889624 0.142937 O\n0.966567 0.809908 0.600459 O\n0.033433 0.190092 0.399541 O\n0.794766 0.636544 0.574369 O\n0.205234 0.363456 0.425631 O\n0.012143 0.623484 0.465172 O\n0.987857 0.376516 0.534828 O\n0.325172 0.625158 0.051789 O\n0.674828 0.374842 0.948211 O\n0.173546 0.448560 0.913519 O\n0.826454 0.551440 0.086481 O\n0.233035 0.467794 0.102936 O\n0.766965 0.532206 0.897064 O\n",
"nsites": 90,
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"elements": [
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"C",
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],
"chemical_system": "C-H-N-O-Tm",
"density": 2.0735027939850963,
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"volume": 953.2689862856987,
"volume_molar": 6.378577797283319,
"formula_full": "Tm2 H32 C8 N22 O26",
"formula_reduced": "TmH16C4N11O13",
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"energy": -591.29780577,
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"total_magnetization": 2.8e-06,
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"updated_at": "2021-11-28T01:36:33.953000Z",
"spacegroup": 2
},
{
"id": "mp-759338",
"created_at": "2022-09-04T14:44:26.020846Z",
"structure_string": "Mn6 O8 F4\n1.0\n3.141868 4.531550 0.000000\n-3.141868 4.531550 0.000000\n0.000000 3.165467 6.915117\nMn O F\n6 8 4\ndirect\n0.337201 0.337201 0.171892 Mn\n0.000000 0.000000 0.000000 Mn\n0.315816 0.315816 0.652890 Mn\n0.000000 0.000000 0.500000 Mn\n0.662799 0.662799 0.828108 Mn\n0.684184 0.684184 0.347110 Mn\n0.301939 0.698061 0.000000 O\n0.632634 0.020586 0.656348 O\n0.910305 0.910305 0.288652 O\n0.089695 0.089695 0.711348 O\n0.020586 0.632634 0.656348 O\n0.698061 0.301939 0.000000 O\n0.367366 0.979414 0.343652 O\n0.979414 0.367366 0.343652 O\n0.537011 0.537011 0.643673 F\n0.218327 0.218327 0.968182 F\n0.781673 0.781673 0.031818 F\n0.462989 0.462989 0.356327 F\n",
"nsites": 18,
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"elements": [
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"F"
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"density": 4.500021433691083,
"density_atomic": 0.09141306394272287,
"volume": 196.90839824905493,
"volume_molar": 6.587833839344147,
"formula_full": "Mn6 O8 F4",
"formula_reduced": "Mn3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -140.45069683,
"energy_per_atom": -7.802816490555555,
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"updated_at": "2021-11-28T01:36:40.300000Z",
"spacegroup": 12
},
{
"id": "mp-1215723",
"created_at": "2022-09-04T14:44:26.023090Z",
"structure_string": "Zr1 Al6 Fe6\n1.0\n-2.477286 4.210008 4.270587\n2.477286 -4.210008 4.270587\n2.477286 4.210008 -4.270587\nZr Al Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.656324 0.656324 0.000000 Al\n0.343676 0.343676 0.000000 Al\n0.334898 0.000000 0.334898 Al\n0.665102 0.000000 0.665102 Al\n0.185629 0.685629 0.500000 Al\n0.814371 0.314371 0.500000 Al\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.760473 0.500000 0.260473 Fe\n0.239527 0.500000 0.739527 Fe\n",
"nsites": 13,
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"elements": [
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"Al",
"Fe"
],
"chemical_system": "Al-Fe-Zr",
"density": 5.48220286377875,
"density_atomic": 0.07296871829344385,
"volume": 178.15853565798528,
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"formula_full": "Zr1 Al6 Fe6",
"formula_reduced": "Zr(AlFe)6",
"formula_anonymous": "AB6C6",
"energy": -87.05723298,
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"spacegroup": 71
},
{
"id": "mp-1062228",
"created_at": "2022-09-04T14:44:26.039904Z",
"structure_string": "Ca1 O2\n1.0\n1.846492 -3.198217 0.000000\n1.846492 3.198217 0.000000\n0.000000 0.000000 3.552405\nCa O\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.715817 O\n0.333333 0.666667 0.284183 O\n",
"nsites": 3,
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"elements": [
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"density": 2.8525730071127855,
"density_atomic": 0.07150121613173543,
"volume": 41.95732831274832,
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"formula_full": "Ca1 O2",
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"spacegroup": 164
},
{
"id": "mp-1043039",
"created_at": "2022-09-04T14:44:26.047119Z",
"structure_string": "Sr4 Y2 Mn2 Cu4 O14\n1.0\n5.298276 0.001711 -1.222736\n-0.283135 5.290552 -1.234568\n0.067386 0.088621 12.384714\nSr Y Mn Cu O\n4 2 2 4 14\ndirect\n0.330738 0.343579 0.701212 Sr\n0.629562 0.657288 0.298547 Sr\n0.830889 0.858412 0.701071 Sr\n0.129519 0.142130 0.298568 Sr\n0.983041 0.000472 0.999772 Y\n0.483120 0.500508 0.999799 Y\n0.274289 0.685152 0.500118 Mn\n0.774462 0.316275 0.499821 Mn\n0.912233 0.430670 0.858890 Cu\n0.053228 0.570252 0.140337 Cu\n0.412458 0.929484 0.859237 Cu\n0.553313 0.071669 0.140659 Cu\n0.132222 0.340266 0.499733 O\n0.632447 0.660509 0.499755 O\n0.177709 0.195733 0.875378 O\n0.302888 0.805846 0.124586 O\n0.678215 0.180810 0.875210 O\n0.802988 0.820355 0.124498 O\n0.663212 0.680318 0.875068 O\n0.788060 0.320567 0.124796 O\n0.162983 0.695285 0.875068 O\n0.287970 0.306640 0.124401 O\n0.302797 0.838126 0.655366 O\n0.648016 0.163231 0.344596 O\n0.803871 0.319688 0.655303 O\n0.148122 0.683167 0.345090 O\n",
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],
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"volume": 348.2056309305847,
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"formula_full": "Sr4 Y2 Mn2 Cu4 O14",
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"spacegroup": 46
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{
"id": "mp-1095877",
"created_at": "2022-09-04T14:44:26.048382Z",
"structure_string": "Ta1 Fe2 Ge1\n1.0\n-7.809289 0.000000 -4.508694\n-7.825082 -0.005712 4.536050\n-5.208764 7.394352 0.004455\nTa Fe Ge\n1 2 1\ndirect\n0.500000 0.000000 0.000000 Ta\n0.740288 0.000000 0.000000 Fe\n0.259712 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Ge\n",
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"density": 1.1598862409570405,
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"volume": 522.9462756660911,
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"formula_full": "Ta1 Fe2 Ge1",
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"updated_at": "2021-11-28T01:36:24.311000Z",
"spacegroup": 71
},
{
"id": "mp-1246722",
"created_at": "2022-09-04T14:44:26.076612Z",
"structure_string": "Mn12 Cr32 N36\n1.0\n6.360389 0.000000 0.387466\n0.000000 7.686188 0.000000\n-3.505493 0.000000 15.938254\nMn Cr N\n12 32 36\ndirect\n0.535659 0.094759 0.748426 Mn\n0.464341 0.594759 0.751574 Mn\n0.464341 0.905241 0.251574 Mn\n0.535659 0.405241 0.248426 Mn\n0.824093 0.835226 0.529552 Mn\n0.175907 0.335226 0.970448 Mn\n0.175907 0.164774 0.470448 Mn\n0.824093 0.664774 0.029552 Mn\n0.848355 0.405506 0.532157 Mn\n0.151645 0.905506 0.967843 Mn\n0.151645 0.594494 0.467843 Mn\n0.848355 0.094494 0.032157 Mn\n0.566063 0.865190 0.095334 Cr\n0.433937 0.365190 0.404666 Cr\n0.433937 0.134810 0.904666 Cr\n0.566063 0.634810 0.595334 Cr\n0.540379 0.125928 0.576481 Cr\n0.459621 0.625928 0.923519 Cr\n0.459621 0.874072 0.423519 Cr\n0.540379 0.374072 0.076481 Cr\n0.839845 0.860372 0.729449 Cr\n0.160155 0.360372 0.770551 Cr\n0.160155 0.139628 0.270551 Cr\n0.839845 0.639628 0.229449 Cr\n0.745621 0.342223 0.682485 Cr\n0.254379 0.842223 0.817515 Cr\n0.254379 0.657777 0.317515 Cr\n0.745621 0.157777 0.182485 Cr\n0.691929 0.367146 0.873985 Cr\n0.308071 0.867146 0.626015 Cr\n0.308071 0.632854 0.126015 Cr\n0.691929 0.132854 0.373985 Cr\n0.944371 0.110634 0.837773 Cr\n0.055629 0.610634 0.662227 Cr\n0.055629 0.889366 0.162227 Cr\n0.944371 0.389366 0.337773 Cr\n0.037199 0.102582 0.661903 Cr\n0.962801 0.602582 0.838097 Cr\n0.962801 0.897418 0.338097 Cr\n0.037199 0.397418 0.161903 Cr\n0.284841 0.367057 0.598519 Cr\n0.715159 0.867057 0.901481 Cr\n0.715159 0.632943 0.401481 Cr\n0.284841 0.132943 0.098519 Cr\n0.585130 0.381305 0.575434 N\n0.414870 0.881305 0.924566 N\n0.414870 0.618695 0.424565 N\n0.585130 0.118695 0.075435 N\n0.432158 0.271585 0.807728 N\n0.567842 0.771585 0.692272 N\n0.567842 0.728415 0.192272 N\n0.432158 0.228415 0.307728 N\n0.743184 0.119996 0.917672 N\n0.256816 0.619996 0.582328 N\n0.256816 0.880004 0.082328 N\n0.743184 0.380004 0.417672 N\n0.535566 0.870508 0.547010 N\n0.464434 0.370508 0.952990 N\n0.464434 0.129492 0.452990 N\n0.535566 0.629492 0.047010 N\n0.742062 0.090465 0.677924 N\n0.257938 0.590465 0.822076 N\n0.257938 0.909535 0.322076 N\n0.742062 0.409535 0.177924 N\n0.028997 0.358655 0.655540 N\n0.971003 0.858655 0.844460 N\n0.971003 0.641345 0.344460 N\n0.028997 0.141345 0.155540 N\n0.009876 0.346689 0.865868 N\n0.990124 0.846689 0.634132 N\n0.990124 0.653311 0.134132 N\n0.009876 0.153311 0.365868 N\n0.243208 0.106497 0.582804 N\n0.756792 0.606497 0.917196 N\n0.756792 0.893503 0.417196 N\n0.243208 0.393503 0.082804 N\n0.275319 0.987556 0.728541 N\n0.724681 0.487556 0.771459 N\n0.724681 0.012444 0.271459 N\n0.275319 0.512444 0.228541 N\n",
"nsites": 80,
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"elements": [
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"Cr",
"N"
],
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"density": 5.945884728229467,
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"volume": 789.6155807439842,
"volume_molar": 5.943970216911774,
"formula_full": "Mn12 Cr32 N36",
"formula_reduced": "Mn3Cr8N9",
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"energy": -750.6615656500001,
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},
{
"id": "mp-34501",
"created_at": "2022-09-04T14:44:26.079929Z",
"structure_string": "Fe4 Co2 O8\n1.0\n-2.981321 2.988761 4.207365\n2.981321 -2.988761 4.207365\n2.981321 2.988761 -4.207365\nFe Co O\n4 2 8\ndirect\n0.622530 0.872530 0.750000 Fe\n0.377470 0.127470 0.250000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.231277 0.253788 0.522511 O\n0.789836 0.255946 0.533889 O\n0.231277 0.708766 0.977489 O\n0.222057 0.255946 0.966111 O\n0.777943 0.744054 0.033889 O\n0.768723 0.291234 0.022511 O\n0.210164 0.744054 0.466111 O\n0.768723 0.746212 0.477489 O\n",
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"elements": [
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],
"chemical_system": "Co-Fe-O",
"density": 5.196075911964073,
"density_atomic": 0.093359373309662,
"volume": 149.95816171091525,
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"formula_full": "Fe4 Co2 O8",
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"updated_at": "2021-11-28T01:36:39.643000Z",
"spacegroup": 74
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{
"id": "mp-17638",
"created_at": "2022-09-04T14:44:26.083243Z",
"structure_string": "Rb12 Sb4 Se16\n1.0\n10.036215 0.000000 0.000000\n0.000000 10.633039 0.000000\n0.000000 0.000000 11.702074\nRb Sb Se\n12 4 16\ndirect\n0.929540 0.302553 0.954789 Rb\n0.429540 0.197447 0.954789 Rb\n0.570460 0.802553 0.454789 Rb\n0.070460 0.697447 0.045211 Rb\n0.139253 0.923505 0.750000 Rb\n0.639253 0.576495 0.750000 Rb\n0.360747 0.423505 0.250000 Rb\n0.860747 0.076495 0.250000 Rb\n0.070460 0.697447 0.454789 Rb\n0.429540 0.197447 0.545211 Rb\n0.570460 0.802553 0.045211 Rb\n0.929540 0.302553 0.545211 Rb\n0.773775 0.520393 0.250000 Sb\n0.273775 0.979607 0.250000 Sb\n0.726225 0.020393 0.750000 Sb\n0.226225 0.479607 0.750000 Sb\n0.642890 0.471375 0.071475 Se\n0.142890 0.028625 0.428525 Se\n0.857110 0.971375 0.928525 Se\n0.357110 0.528625 0.571475 Se\n0.357110 0.528625 0.928525 Se\n0.857110 0.971375 0.571475 Se\n0.142890 0.028625 0.071475 Se\n0.642890 0.471375 0.428525 Se\n0.008584 0.599752 0.750000 Se\n0.508584 0.900248 0.750000 Se\n0.491416 0.099752 0.250000 Se\n0.991416 0.400248 0.250000 Se\n0.174994 0.247914 0.750000 Se\n0.825006 0.752086 0.250000 Se\n0.325006 0.747914 0.250000 Se\n0.674994 0.252086 0.750000 Se\n",
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"elements": [
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"density": 3.691309697405854,
"density_atomic": 0.025624758142929135,
"volume": 1248.7922743118668,
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"formula_full": "Rb12 Sb4 Se16",
"formula_reduced": "Rb3SbSe4",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:36:37.888000Z",
"spacegroup": 62
},
{
"id": "mp-13274",
"created_at": "2022-09-04T14:44:29.577182Z",
"structure_string": "Na4 C1 O4\n1.0\n2.656141 4.587660 0.000000\n-2.656141 4.587660 0.000000\n0.000000 2.458828 4.875693\nNa C O\n4 1 4\ndirect\n0.746869 0.935021 0.533030 Na\n0.064979 0.253131 0.466970 Na\n0.488463 0.776623 0.113096 Na\n0.223377 0.511537 0.886904 Na\n0.775158 0.224842 0.000000 C\n0.843331 0.990432 0.888554 O\n0.009568 0.156669 0.111446 O\n0.729792 0.499076 0.787132 O\n0.500924 0.270208 0.212868 O\n",
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],
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"density": 2.347282389186243,
"density_atomic": 0.07574148432014448,
"volume": 118.82523930952759,
"volume_molar": 7.950914632918448,
"formula_full": "Na4 C1 O4",
"formula_reduced": "Na4CO4",
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"energy": -49.91456337,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:38.778000Z",
"spacegroup": 5
},
{
"id": "mp-22250",
"created_at": "2022-09-04T14:44:26.042229Z",
"structure_string": "Mg4 Si2 B4 Ir10\n1.0\n9.418885 0.000000 0.000000\n0.000000 9.418885 0.000000\n0.000000 0.000000 2.914881\nMg Si B Ir\n4 2 4 10\ndirect\n0.675252 0.824748 0.000000 Mg\n0.824748 0.324748 0.000000 Mg\n0.175252 0.675252 0.000000 Mg\n0.324748 0.175252 0.000000 Mg\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.374297 0.874297 0.000000 B\n0.125703 0.374297 0.000000 B\n0.874297 0.625703 0.000000 B\n0.625703 0.125703 0.000000 B\n0.500000 0.000000 0.500000 Ir\n0.571800 0.290574 0.500000 Ir\n0.709426 0.571800 0.500000 Ir\n0.290574 0.428200 0.500000 Ir\n0.209426 0.928200 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.071800 0.209426 0.500000 Ir\n0.790574 0.071800 0.500000 Ir\n0.928200 0.790574 0.500000 Ir\n0.428200 0.709426 0.500000 Ir\n",
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"elements": [
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"B",
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],
"chemical_system": "B-Ir-Mg-Si",
"density": 13.605680503484239,
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"volume": 258.5948182530383,
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"formula_full": "Mg4 Si2 B4 Ir10",
"formula_reduced": "Mg2SiB2Ir5",
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"updated_at": "2021-11-28T01:36:41.202000Z",
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}
]
}