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{
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"results": [
{
"id": "mp-731917",
"created_at": "2022-09-04T14:47:55.798609Z",
"structure_string": "Zr1 C8 N2 Cl6\n1.0\n7.127372 -3.737257 0.000000\n7.127372 3.737257 0.000000\n5.167731 0.000000 6.169367\nZr C N Cl\n1 8 2 6\ndirect\n0.002185 0.002185 0.002185 Zr\n0.063802 0.347671 0.347671 C\n0.347671 0.347671 0.063802 C\n0.347671 0.063802 0.347671 C\n0.295309 0.295309 0.295309 C\n0.907302 0.665542 0.665542 C\n0.665542 0.665542 0.907302 C\n0.665542 0.907302 0.665542 C\n0.693466 0.693466 0.693466 C\n0.208925 0.208925 0.208925 N\n0.797666 0.797666 0.797666 N\n0.759187 0.228835 0.228835 Cl\n0.772571 0.772571 0.240539 Cl\n0.772571 0.240539 0.772571 Cl\n0.240539 0.772571 0.772571 Cl\n0.228835 0.228835 0.759187 Cl\n0.228835 0.759187 0.228835 Cl\n",
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{
"id": "mp-1104121",
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"structure_string": "Li4 La4 Si6\n1.0\n2.254007 -9.400729 0.000000\n2.254007 9.400729 0.000000\n0.000000 0.000000 6.913192\nLi La Si\n4 4 6\ndirect\n0.812691 0.187309 0.439079 Li\n0.187309 0.812691 0.560921 Li\n0.812691 0.187309 0.060921 Li\n0.187309 0.812691 0.939079 Li\n0.552401 0.447599 0.750000 La\n0.447599 0.552401 0.250000 La\n0.340370 0.659630 0.750000 La\n0.659630 0.340370 0.250000 La\n0.943067 0.056933 0.923627 Si\n0.056933 0.943067 0.076373 Si\n0.943067 0.056933 0.576373 Si\n0.056933 0.943067 0.423627 Si\n0.719764 0.280236 0.750000 Si\n0.280236 0.719764 0.250000 Si\n",
"nsites": 14,
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"elements": [
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"chemical_system": "La-Li-Si",
"density": 4.26170248082288,
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"volume": 292.97152252911496,
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"formula_full": "Li4 La4 Si6",
"formula_reduced": "Li2La2Si3",
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"energy": -68.30974116,
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"spacegroup": 63
},
{
"id": "mp-971763",
"created_at": "2022-09-04T14:47:56.309817Z",
"structure_string": "Zn1 Sb3\n1.0\n0.000000 3.701316 3.701316\n3.701316 0.000000 3.701316\n3.701316 3.701316 0.000000\nZn Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.750000 Sb\n",
"nsites": 4,
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"density": 7.052033843493278,
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"volume": 101.41413469176143,
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"formula_full": "Zn1 Sb3",
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"spacegroup": 225
},
{
"id": "mp-781502",
"created_at": "2022-09-04T14:47:55.807792Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.228154 0.000000 0.000000\n0.365350 6.137125 0.000000\n2.339600 1.079513 11.710034\nLi Mn B O\n4 6 6 18\ndirect\n0.041524 0.411744 0.098958 Li\n0.371555 0.765841 0.423696 Li\n0.962778 0.591666 0.897919 Li\n0.693265 0.100988 0.756461 Li\n0.597479 0.249867 0.999796 Mn\n0.947039 0.576518 0.325091 Mn\n0.269450 0.912319 0.661203 Mn\n0.742693 0.088158 0.334697 Mn\n0.067342 0.423095 0.664752 Mn\n0.396671 0.769101 0.008905 Mn\n0.840029 0.836526 0.115110 B\n0.484129 0.477836 0.224360 B\n0.820594 0.806639 0.554082 B\n0.179994 0.186248 0.445141 B\n0.515598 0.538121 0.781740 B\n0.157656 0.148930 0.884176 B\n0.613901 0.942113 0.094360 O\n0.998781 0.721101 0.033803 O\n0.396964 0.449469 0.125362 O\n0.903234 0.844902 0.223747 O\n0.331749 0.577374 0.312896 O\n0.742966 0.407995 0.232853 O\n0.078674 0.738553 0.565092 O\n0.743645 0.777625 0.452354 O\n0.661350 0.906013 0.641294 O\n0.342437 0.073636 0.367929 O\n0.214270 0.181796 0.559077 O\n0.950642 0.296448 0.419464 O\n0.263170 0.626835 0.762690 O\n0.663169 0.414769 0.703865 O\n0.067320 0.108806 0.785801 O\n0.588477 0.567145 0.884517 O\n0.008285 0.273792 0.964133 O\n0.407383 0.072682 0.896351 O\n",
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"elements": [
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],
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"density": 3.1389709475791068,
"density_atomic": 0.09049142356110815,
"volume": 375.7262142863745,
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"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.25502807000004,
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"spacegroup": 1
},
{
"id": "mp-1178450",
"created_at": "2022-09-04T14:47:55.809284Z",
"structure_string": "Cs12 Ge4 O14\n1.0\n9.962983 0.000000 0.000000\n0.000000 7.317042 0.000000\n0.000000 7.099227 10.048078\nCs Ge O\n12 4 14\ndirect\n0.782293 0.607847 0.277596 Cs\n0.646248 0.971995 0.913381 Cs\n0.525288 0.207493 0.545517 Cs\n0.025288 0.792507 0.954483 Cs\n0.282293 0.392153 0.222404 Cs\n0.146248 0.028005 0.586619 Cs\n0.853752 0.971995 0.413381 Cs\n0.717707 0.607847 0.777596 Cs\n0.974712 0.207493 0.045517 Cs\n0.474712 0.792507 0.454483 Cs\n0.353752 0.028005 0.086619 Cs\n0.217707 0.392153 0.722404 Cs\n0.865992 0.328461 0.625060 Ge\n0.365992 0.671539 0.874940 Ge\n0.634008 0.328461 0.125060 Ge\n0.134008 0.671539 0.374940 Ge\n0.000000 0.500000 0.500000 O\n0.081277 0.735837 0.218253 O\n0.279423 0.497345 0.433987 O\n0.342779 0.915188 0.872386 O\n0.842779 0.084812 0.627614 O\n0.779423 0.502655 0.066013 O\n0.581277 0.264163 0.281747 O\n0.500000 0.500000 0.000000 O\n0.418723 0.735837 0.718253 O\n0.220577 0.497345 0.933987 O\n0.157221 0.915188 0.372386 O\n0.657221 0.084812 0.127614 O\n0.720577 0.502655 0.566013 O\n0.918723 0.264163 0.781747 O\n",
"nsites": 30,
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Cs-Ge-O",
"density": 4.7819343444939335,
"density_atomic": 0.040955602556976674,
"volume": 732.5005158516361,
"volume_molar": 14.704070710770546,
"formula_full": "Cs12 Ge4 O14",
"formula_reduced": "Cs6Ge2O7",
"formula_anonymous": "A2B6C7",
"energy": -157.18622632,
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"updated_at": "2021-11-28T01:38:12.863000Z",
"spacegroup": 14
},
{
"id": "mp-1199289",
"created_at": "2022-09-04T14:47:55.827076Z",
"structure_string": "K8 Ru2 C12 N12 O4\n1.0\n8.623017 4.757429 0.000000\n-8.623017 4.757429 0.000000\n0.000000 0.027604 9.635027\nK Ru C N O\n8 2 12 12 4\ndirect\n0.951108 0.681650 0.157280 K\n0.318350 0.048892 0.342720 K\n0.048892 0.318350 0.842720 K\n0.681650 0.951108 0.657280 K\n0.742104 0.456704 0.553234 K\n0.543296 0.257896 0.946766 K\n0.257896 0.543296 0.446766 K\n0.456704 0.742104 0.053234 K\n0.176899 0.823101 0.750000 Ru\n0.823101 0.176899 0.250000 Ru\n0.110422 0.755083 0.549863 C\n0.244917 0.889578 0.950137 C\n0.889578 0.244917 0.450137 C\n0.755083 0.110422 0.049863 C\n0.973534 0.621343 0.816661 C\n0.378657 0.026466 0.683339 C\n0.026466 0.378657 0.183339 C\n0.621343 0.973534 0.316661 C\n0.060218 0.939782 0.750000 C\n0.939782 0.060218 0.250000 C\n0.295395 0.704605 0.750000 C\n0.704605 0.295395 0.250000 C\n0.073222 0.713191 0.434173 N\n0.286809 0.926778 0.065827 N\n0.926778 0.286809 0.565827 N\n0.713191 0.073222 0.934173 N\n0.854675 0.503552 0.854058 N\n0.496448 0.145325 0.645942 N\n0.145325 0.496448 0.145942 N\n0.503552 0.854675 0.354058 N\n0.991773 0.008227 0.750000 N\n0.008227 0.991773 0.250000 N\n0.363936 0.636064 0.750000 N\n0.636064 0.363936 0.250000 N\n0.741030 0.742477 0.505248 O\n0.257523 0.258970 0.994752 O\n0.258970 0.257523 0.494752 O\n0.742477 0.741030 0.005248 O\n",
"nsites": 38,
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"volume_molar": 12.528001459883047,
"formula_full": "K8 Ru2 C12 N12 O4",
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"energy": -265.293613,
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{
"id": "mp-776155",
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"structure_string": "Li8 Fe4 F20\n1.0\n6.194126 0.000000 0.000000\n0.000000 6.410991 0.000000\n0.000000 0.000000 8.902065\nLi Fe F\n8 4 20\ndirect\n0.763087 0.941904 0.346397 Li\n0.234071 0.936827 0.337595 Li\n0.234071 0.563173 0.837595 Li\n0.763087 0.558096 0.846397 Li\n0.263087 0.441904 0.153603 Li\n0.734071 0.436827 0.162405 Li\n0.734071 0.063173 0.662405 Li\n0.263087 0.058096 0.653603 Li\n0.993661 0.084143 0.000114 Fe\n0.993661 0.415857 0.500114 Fe\n0.493661 0.584143 0.499886 Fe\n0.493661 0.915857 0.999886 Fe\n0.992382 0.082564 0.492577 F\n0.493889 0.062607 0.803065 F\n0.698970 0.167893 0.062956 F\n0.288183 0.166556 0.063808 F\n0.996968 0.122751 0.784683 F\n0.996968 0.377249 0.284683 F\n0.288183 0.333444 0.563808 F\n0.698970 0.332107 0.562956 F\n0.493889 0.437393 0.303065 F\n0.992382 0.417436 0.992577 F\n0.492382 0.582564 0.007423 F\n0.993889 0.562607 0.696935 F\n0.198970 0.667893 0.437044 F\n0.788183 0.666556 0.436192 F\n0.496968 0.622751 0.715317 F\n0.496968 0.877249 0.215317 F\n0.788183 0.833444 0.936192 F\n0.198970 0.832107 0.937044 F\n0.993889 0.937393 0.196935 F\n0.492382 0.917436 0.507423 F\n",
"nsites": 32,
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"volume": 353.5053278995777,
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"formula_full": "Li8 Fe4 F20",
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"spacegroup": 33
},
{
"id": "mp-1192140",
"created_at": "2022-09-04T14:47:55.971279Z",
"structure_string": "Gd6 Si4 Ni12\n1.0\n-4.414261 4.414261 4.414261\n4.414261 -4.414261 4.414261\n4.414261 4.414261 -4.414261\nGd Si Ni\n6 4 12\ndirect\n0.715575 0.715575 0.000000 Gd\n0.284425 0.000000 0.284425 Gd\n0.000000 0.284425 0.284425 Gd\n0.284425 0.284425 0.000000 Gd\n0.715575 0.000000 0.715575 Gd\n0.000000 0.715575 0.715575 Gd\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.330920 0.330920 0.661840 Ni\n0.669080 0.000000 0.330920 Ni\n0.000000 0.669080 0.330920 Ni\n0.669080 0.330920 0.000000 Ni\n0.330920 0.661840 0.330920 Ni\n0.000000 0.330920 0.669080 Ni\n0.330920 0.669080 0.000000 Ni\n0.330920 0.000000 0.669080 Ni\n0.661840 0.330920 0.330920 Ni\n0.669080 0.669080 0.338160 Ni\n0.669080 0.338160 0.669080 Ni\n0.338160 0.669080 0.669080 Ni\n",
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"elements": [
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"density": 8.495088753647607,
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"volume": 344.0598653805762,
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"formula_full": "Gd6 Si4 Ni12",
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{
"id": "mp-1236393",
"created_at": "2022-09-04T14:47:55.973411Z",
"structure_string": "Sr2 Li1 H8 O6\n1.0\n3.600311 -0.004468 -0.000048\n-0.012617 6.758031 0.822967\n-0.006942 0.880467 8.772013\nSr Li H O\n2 1 8 6\ndirect\n0.000807 0.677889 0.759590 Sr\n0.000586 0.261674 0.111799 Sr\n0.995028 0.566511 0.458054 Li\n0.216991 0.109696 0.807799 H\n0.788750 0.109417 0.807446 H\n0.783478 0.915942 0.372633 H\n0.213275 0.915828 0.372836 H\n0.503485 0.017383 0.629555 H\n0.497839 0.893685 0.174742 H\n0.495080 0.391471 0.637879 H\n0.502486 0.592039 0.059013 H\n0.003076 0.185218 0.843651 O\n0.998103 0.863499 0.443021 O\n0.502336 0.957078 0.740861 O\n0.499076 0.014666 0.218629 O\n0.497990 0.536099 0.594204 O\n0.501613 0.512738 0.977494 O\n",
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"formula_full": "Sr2 Li1 H8 O6",
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},
{
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"structure_string": "Ce34 Se68\n1.0\n-0.000187 -0.000414 -19.432253\n-11.964738 -20.723610 -0.000555\n-11.964740 20.723612 0.000326\nCe Se\n34 68\ndirect\n0.224986 0.417623 0.208801 Ce\n0.224987 0.791174 0.582358 Ce\n0.225000 0.791182 0.208818 Ce\n0.224990 0.208819 0.791197 Ce\n0.224992 0.208813 0.417643 Ce\n0.225004 0.582364 0.791182 Ce\n0.774992 0.582400 0.791199 Ce\n0.774987 0.208812 0.417612 Ce\n0.774989 0.208802 0.791195 Ce\n0.774992 0.791201 0.208802 Ce\n0.774992 0.791201 0.582389 Ce\n0.774989 0.417608 0.208807 Ce\n0.363918 0.387472 -0.000003 Ce\n0.363911 0.612549 0.612547 Ce\n0.363914 0.000002 0.387458 Ce\n0.363917 0.612530 0.999999 Ce\n0.363923 0.387464 0.387469 Ce\n0.363918 -0.000003 0.612533 Ce\n0.636092 0.612526 0.000000 Ce\n0.636095 0.387462 0.387472 Ce\n0.636096 -0.000009 0.612527 Ce\n0.636078 0.387471 -0.000000 Ce\n0.636088 0.612525 0.612523 Ce\n0.636090 0.000002 0.387476 Ce\n0.000011 0.261944 0.130972 Ce\n0.000005 0.869025 0.738039 Ce\n-0.000007 0.869026 0.130982 Ce\n0.000012 0.130969 0.869028 Ce\n-0.000003 0.130982 0.261959 Ce\n-0.000005 0.738046 0.869018 Ce\n0.139242 0.333327 0.666677 Ce\n0.139240 0.666657 0.333329 Ce\n0.860778 0.666684 0.333329 Ce\n0.860776 0.333352 0.666668 Ce\n0.303060 0.105083 0.393848 Se\n0.303064 0.288761 0.894924 Se\n0.303063 0.606154 0.711227 Se\n0.303064 0.711230 0.606153 Se\n0.303059 0.393838 0.105082 Se\n0.303060 0.894921 0.288768 Se\n0.303064 0.894930 0.606159 Se\n0.303055 0.711240 0.105083 Se\n0.303060 0.393840 0.288765 Se\n0.303062 0.288769 0.393841 Se\n0.303056 0.606157 0.894919 Se\n0.303063 0.105070 0.711230 Se\n0.696938 0.894923 0.606163 Se\n0.696938 0.711238 0.105077 Se\n0.696947 0.393845 0.288756 Se\n0.696939 0.288759 0.393837 Se\n0.696936 0.606161 0.894925 Se\n0.696944 0.105085 0.711240 Se\n0.696936 0.105075 0.393838 Se\n0.696949 0.288753 0.894907 Se\n0.696932 0.606164 0.711228 Se\n0.696933 0.711235 0.606163 Se\n0.696951 0.393847 0.105097 Se\n0.696935 0.894931 0.288768 Se\n0.816068 0.542798 0.271399 Se\n0.816076 0.728597 0.457194 Se\n0.816072 0.728603 0.271398 Se\n0.816070 0.271402 0.728599 Se\n0.816076 0.271402 0.542806 Se\n0.816075 0.457201 0.728600 Se\n0.183924 0.457206 0.728607 Se\n0.183926 0.271399 0.542798 Se\n0.183936 0.271391 0.728611 Se\n0.183926 0.728600 0.271390 Se\n0.183926 0.728601 0.457203 Se\n0.183940 0.542769 0.271384 Se\n0.112697 0.339562 0.169781 Se\n0.112698 0.830220 0.660438 Se\n0.112690 0.830225 0.169777 Se\n0.112689 0.169778 0.830221 Se\n0.112697 0.169781 0.339562 Se\n0.112684 0.660453 0.830225 Se\n0.887331 0.660457 0.830228 Se\n0.887313 0.169780 0.339556 Se\n0.887324 0.169778 0.830223 Se\n0.887324 0.830227 0.169775 Se\n0.887310 0.830223 0.660442 Se\n0.887318 0.339559 0.169779 Se\n0.499992 0.361427 -0.000000 Se\n0.499989 0.638584 0.638583 Se\n0.499991 0.000001 0.361417 Se\n0.499998 0.638579 1.000000 Se\n0.499996 0.361428 0.361428 Se\n0.499995 -0.000000 0.638571 Se\n-0.000002 0.187203 -0.000003 Se\n0.000001 0.812795 0.812806 Se\n0.000001 -0.000001 0.187199 Se\n0.000001 0.812802 0.999995 Se\n0.999997 0.187191 0.187197 Se\n0.999997 0.000001 0.812806 Se\n0.345617 0.499997 -0.000000 Se\n0.345617 0.499997 0.499995 Se\n0.345617 0.000002 0.500009 Se\n0.654372 0.500003 -0.000000 Se\n0.654373 0.500006 0.500004 Se\n0.654373 0.000001 0.499997 Se\n-0.000005 0.333288 0.666715 Se\n-0.000009 0.666573 0.333285 Se\n",
"nsites": 102,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Ce-Se",
"density": 1.7461233822808078,
"density_atomic": 0.010584695267742365,
"volume": 9636.55517895281,
"volume_molar": 56.894795812902764,
"formula_full": "Ce34 Se68",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
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"formation_energy": null,
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"energy_uncorrected": -549.0364148,
"band_gap": 0.9781000000000004,
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"is_magnetic": false,
"total_magnetization": 3.54e-05,
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"updated_at": "2021-11-28T01:38:22.568000Z",
"spacegroup": 191
},
{
"id": "mp-1093876",
"created_at": "2022-09-04T14:47:57.384623Z",
"structure_string": "Ca1 Tl1 Pd2\n1.0\n-5.163044 6.050261 8.554842\n5.163044 -6.050261 8.554842\n5.163044 6.050261 -8.554842\nCa Tl Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.241773 0.241773 Pd\n0.000000 0.758227 0.758227 Pd\n",
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"elements": [
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"Pd"
],
"chemical_system": "Ca-Pd-Tl",
"density": 0.7103945371137032,
"density_atomic": 0.003742036945105718,
"volume": 1068.9365334117497,
"volume_molar": 160.9321566928,
"formula_full": "Ca1 Tl1 Pd2",
"formula_reduced": "CaTlPd2",
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"updated_at": "2021-11-28T01:38:15.692000Z",
"spacegroup": 71
},
{
"id": "mp-776398",
"created_at": "2022-09-04T14:47:55.806883Z",
"structure_string": "Li4 Fe5 Sb1 P6 O24\n1.0\n8.374220 0.000000 0.000000\n3.560552 7.723099 0.000000\n3.579794 2.362221 7.376226\nLi Fe Sb P O\n4 5 1 6 24\ndirect\n0.748743 0.138934 0.352633 Li\n0.279727 0.838632 0.645781 Li\n0.639231 0.278722 0.840975 Li\n0.840918 0.640895 0.284505 Li\n0.010560 0.001403 0.997776 Fe\n0.349264 0.353233 0.348416 Fe\n0.491989 0.504062 0.500762 Fe\n0.144131 0.149656 0.148480 Fe\n0.655736 0.658031 0.660268 Fe\n0.842890 0.835686 0.842123 Sb\n0.075972 0.747541 0.431662 P\n0.428963 0.074831 0.748866 P\n0.746884 0.433040 0.072782 P\n0.248557 0.543799 0.946988 P\n0.553992 0.949340 0.249881 P\n0.938209 0.244879 0.545375 P\n0.484674 0.906541 0.689127 O\n0.686267 0.484640 0.907061 O\n0.906267 0.684341 0.488271 O\n0.070480 0.901340 0.250175 O\n0.079987 0.810099 0.576416 O\n0.258895 0.588354 0.411922 O\n0.239214 0.083503 0.891774 O\n0.424130 0.252223 0.581840 O\n0.172039 0.399290 0.975431 O\n0.591550 0.411671 0.259967 O\n0.102078 0.745358 0.922418 O\n0.396267 0.995188 0.182584 O\n0.574395 0.072840 0.818220 O\n0.886340 0.239282 0.090721 O\n0.405327 0.567848 0.759603 O\n0.816658 0.576110 0.071583 O\n0.568695 0.761036 0.404916 O\n0.754586 0.917953 0.100175 O\n0.754023 0.405698 0.570016 O\n0.942867 0.172519 0.408028 O\n0.924611 0.099770 0.743821 O\n0.110165 0.304678 0.482843 O\n0.316599 0.501470 0.106115 O\n0.538120 0.102565 0.312700 O\n",
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],
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"formula_full": "Li4 Fe5 Sb1 P6 O24",
"formula_reduced": "Li4Fe5Sb(PO4)6",
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"updated_at": "2021-11-28T01:38:18.564000Z",
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}
]
}