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{
"id": "mp-1193776",
"created_at": "2022-09-04T14:47:21.617563Z",
"structure_string": "Te5 Pd21\n1.0\n0.000000 6.280679 6.280679\n6.280679 0.000000 6.280679\n6.280679 6.280679 0.000000\nTe Pd\n5 21\ndirect\n0.250000 0.250000 0.250000 Te\n0.625266 0.625266 0.124203 Te\n0.625266 0.124203 0.625266 Te\n0.124203 0.625266 0.625266 Te\n0.625266 0.625266 0.625266 Te\n0.370446 0.370446 0.888661 Pd\n0.370446 0.888661 0.370446 Pd\n0.888661 0.370446 0.370446 Pd\n0.370446 0.370446 0.370446 Pd\n0.875643 0.875643 0.373071 Pd\n0.875643 0.373071 0.875643 Pd\n0.373071 0.875643 0.875643 Pd\n0.875643 0.875643 0.875643 Pd\n0.247738 0.247738 0.752262 Pd\n0.752262 0.247738 0.752262 Pd\n0.247738 0.752262 0.752262 Pd\n0.752262 0.752262 0.247738 Pd\n0.247738 0.752262 0.247738 Pd\n0.752262 0.247738 0.247738 Pd\n0.998875 0.998875 0.501125 Pd\n0.501125 0.998875 0.501125 Pd\n0.998875 0.501125 0.501125 Pd\n0.501125 0.501125 0.998875 Pd\n0.998875 0.501125 0.998875 Pd\n0.501125 0.998875 0.998875 Pd\n0.000000 0.000000 0.000000 Pd\n",
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{
"id": "mp-773804",
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"structure_string": "Li8 Mn4 Fe12 O32\n1.0\n8.419945 0.000000 0.000000\n0.000000 8.419945 0.000000\n0.000000 0.000000 8.419945\nLi Mn Fe O\n8 4 12 32\ndirect\n0.501444 0.501444 0.501444 Li\n0.748556 0.748556 0.748556 Li\n0.751444 0.251444 0.248556 Li\n0.998556 0.498556 0.001444 Li\n0.001444 0.998556 0.498556 Li\n0.248556 0.751444 0.251444 Li\n0.251444 0.248556 0.751444 Li\n0.498556 0.001444 0.998556 Li\n0.625000 0.375000 0.875000 Mn\n0.875000 0.625000 0.375000 Mn\n0.125000 0.125000 0.125000 Mn\n0.375000 0.875000 0.625000 Mn\n0.626113 0.623887 0.125000 Fe\n0.625000 0.873887 0.376113 Fe\n0.623887 0.125000 0.626113 Fe\n0.876113 0.875000 0.126113 Fe\n0.875000 0.126113 0.876113 Fe\n0.873887 0.376113 0.625000 Fe\n0.126113 0.876113 0.875000 Fe\n0.125000 0.626113 0.623887 Fe\n0.123887 0.375000 0.373887 Fe\n0.376113 0.625000 0.873887 Fe\n0.375000 0.373887 0.123887 Fe\n0.373887 0.123887 0.375000 Fe\n0.616347 0.605068 0.885542 O\n0.614458 0.383653 0.105068 O\n0.613482 0.113482 0.386518 O\n0.644932 0.633653 0.364458 O\n0.605068 0.885542 0.616347 O\n0.636518 0.863482 0.136518 O\n0.635542 0.144932 0.866347 O\n0.633653 0.364458 0.644932 O\n0.866347 0.635542 0.144932 O\n0.864458 0.855068 0.366347 O\n0.863482 0.136518 0.636518 O\n0.894932 0.114458 0.116347 O\n0.855068 0.366347 0.864458 O\n0.886518 0.886518 0.886518 O\n0.885542 0.616347 0.605068 O\n0.883653 0.394932 0.385542 O\n0.116347 0.894932 0.114458 O\n0.114458 0.116347 0.894932 O\n0.113482 0.386518 0.613482 O\n0.144932 0.866347 0.635542 O\n0.105068 0.614458 0.383653 O\n0.136518 0.636518 0.863482 O\n0.135542 0.355068 0.133653 O\n0.133653 0.135542 0.355068 O\n0.366347 0.864458 0.855068 O\n0.364458 0.644932 0.633653 O\n0.363482 0.363482 0.363482 O\n0.394932 0.385542 0.883653 O\n0.355068 0.133653 0.135542 O\n0.386518 0.613482 0.113482 O\n0.385542 0.883653 0.394932 O\n0.383653 0.105068 0.614458 O\n",
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"elements": [
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],
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"volume": 596.9359901704113,
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"formula_full": "Li8 Mn4 Fe12 O32",
"formula_reduced": "Li2MnFe3O8",
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"energy": -414.02649089,
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"updated_at": "2021-11-28T01:38:03.771000Z",
"spacegroup": 212
},
{
"id": "mp-1076792",
"created_at": "2022-09-04T14:47:20.699527Z",
"structure_string": "La7 Sm1 Mn7 Fe1 O24\n1.0\n5.572746 -5.572883 0.000000\n5.572746 5.572883 0.000000\n-0.000274 0.000000 7.881150\nLa Sm Mn Fe O\n7 1 7 1 24\ndirect\n0.749012 0.250954 0.250954 La\n0.749050 0.250965 0.749050 La\n0.749050 0.749050 0.250965 La\n0.749052 0.749052 0.749052 La\n0.250954 0.250954 0.749012 La\n0.250954 0.749012 0.250954 La\n0.250965 0.749050 0.749050 La\n0.251080 0.251080 0.251080 Sm\n0.000319 0.000319 0.499698 Mn\n0.000319 0.499698 0.000319 Mn\n0.000316 0.499666 0.499666 Mn\n0.499698 0.000319 0.000319 Mn\n0.499666 0.000316 0.499666 Mn\n0.499666 0.499666 0.000316 Mn\n0.499682 0.499682 0.499682 Mn\n0.000374 0.000374 0.000374 Fe\n0.750442 0.000089 0.000089 O\n0.749465 0.000090 0.499938 O\n0.749465 0.499938 0.000090 O\n0.752194 0.499911 0.499911 O\n0.249637 0.001400 0.001400 O\n0.250526 0.001470 0.498507 O\n0.250526 0.498507 0.001470 O\n0.247800 0.498489 0.498489 O\n0.001400 0.249637 0.001400 O\n0.001470 0.250526 0.498507 O\n0.000089 0.750442 0.000089 O\n0.000090 0.749465 0.499938 O\n0.498507 0.250526 0.001470 O\n0.498489 0.247800 0.498489 O\n0.499938 0.749465 0.000090 O\n0.499911 0.752194 0.499911 O\n0.001400 0.001400 0.249637 O\n0.000089 0.000089 0.750442 O\n0.001470 0.498507 0.250526 O\n0.000090 0.499938 0.749465 O\n0.498507 0.001470 0.250526 O\n0.499938 0.000090 0.749465 O\n0.498489 0.498489 0.247800 O\n0.499911 0.499911 0.752194 O\n",
"nsites": 40,
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"elements": [
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"density": 6.604919388176323,
"density_atomic": 0.08171301367422668,
"volume": 489.5181098016032,
"volume_molar": 7.369867404485975,
"formula_full": "La7 Sm1 Mn7 Fe1 O24",
"formula_reduced": "La7SmMn7FeO24",
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"energy": -345.87983435,
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"updated_at": "2021-11-28T01:38:02.344000Z",
"spacegroup": 160
},
{
"id": "mp-568105",
"created_at": "2022-09-04T14:47:20.710214Z",
"structure_string": "Ba2 Zr6 B1 Cl17\n1.0\n-5.909022 5.909022 5.002510\n5.909022 -5.909022 5.002510\n5.909022 5.909022 -5.002510\nBa Zr B Cl\n2 6 1 17\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.233406 0.233406 0.000000 Zr\n0.766594 0.766594 0.000000 Zr\n0.183565 0.067296 0.250862 Zr\n0.932704 0.183565 0.116269 Zr\n0.816435 0.932704 0.749138 Zr\n0.067296 0.816435 0.883731 Zr\n0.000000 0.000000 0.000000 B\n0.871225 0.721834 0.593059 Cl\n0.278166 0.871225 0.149391 Cl\n0.130681 0.595060 0.725741 Cl\n0.540581 0.670422 0.719868 Cl\n0.869319 0.404940 0.274259 Cl\n0.459419 0.329578 0.280132 Cl\n0.820713 0.540581 0.870160 Cl\n0.404940 0.130681 0.535621 Cl\n0.595060 0.869319 0.464379 Cl\n0.128775 0.278166 0.406941 Cl\n0.329578 0.049447 0.870160 Cl\n0.950553 0.820713 0.280132 Cl\n0.721834 0.128775 0.850609 Cl\n0.500000 0.500000 0.000000 Cl\n0.179287 0.459419 0.129840 Cl\n0.049447 0.179287 0.719868 Cl\n0.670422 0.950553 0.129840 Cl\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.4117417422332044,
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"volume": 698.6813820012848,
"volume_molar": 16.182913956934875,
"formula_full": "Ba2 Zr6 B1 Cl17",
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"energy": -153.6743453,
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"updated_at": "2021-11-28T01:38:05.172000Z",
"spacegroup": 87
},
{
"id": "mp-1235763",
"created_at": "2022-09-04T14:47:20.714095Z",
"structure_string": "Rb2 Li1 Tc2 O8\n1.0\n2.640034 2.856053 6.914236\n-5.688101 0.405834 0.009468\n0.434398 -6.288499 0.058274\nRb Li Tc O\n2 1 2 8\ndirect\n0.259852 0.593722 0.456572 Rb\n0.703345 0.313740 0.572327 Rb\n0.117517 0.719092 0.974852 Li\n0.765235 0.844717 0.121218 Tc\n0.238910 0.160661 0.873646 Tc\n0.913930 0.676525 0.092208 O\n0.324858 0.080993 0.143510 O\n0.610271 0.691430 0.245697 O\n0.904601 0.155008 0.299758 O\n0.064723 0.851263 0.696679 O\n0.396334 0.255852 0.732423 O\n0.636084 0.864100 0.844402 O\n0.139344 0.397064 0.915460 O\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.052572259159468684,
"volume": 247.2787018828084,
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"formula_full": "Rb2 Li1 Tc2 O8",
"formula_reduced": "Rb2Li(TcO4)2",
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"energy": -91.361209,
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{
"id": "mp-1093667",
"created_at": "2022-09-04T14:47:20.716269Z",
"structure_string": "La1 Y1 Tl2\n1.0\n-6.082528 6.511466 9.233657\n6.082528 -6.511466 9.233657\n6.082528 6.511466 -9.233657\nLa Y Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Y\n0.000000 0.249617 0.249617 Tl\n0.000000 0.750383 0.750383 Tl\n",
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"formula_full": "La1 Y1 Tl2",
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"energy": -8.71257884,
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{
"id": "mp-1177269",
"created_at": "2022-09-04T14:47:20.716636Z",
"structure_string": "Li4 Ti3 Fe2 Co3 O16\n1.0\n5.822610 0.000000 0.000000\n-2.836275 5.115332 0.000000\n-0.060922 -0.078989 9.583148\nLi Ti Fe Co O\n4 3 2 3 16\ndirect\n0.673354 0.333471 0.110868 Li\n0.990915 0.006434 0.005208 Li\n0.994670 0.005191 0.502298 Li\n0.335709 0.666467 0.603778 Li\n0.340836 0.165798 0.783969 Ti\n0.833091 0.659886 0.784599 Ti\n0.173712 0.830681 0.284118 Ti\n0.663762 0.329235 0.508524 Fe\n0.339017 0.663027 0.010976 Fe\n0.830992 0.170572 0.788995 Co\n0.169986 0.338533 0.285360 Co\n0.661191 0.829766 0.288265 Co\n0.323505 0.159228 0.399035 O\n0.515536 0.480529 0.665799 O\n0.669456 0.333489 0.896173 O\n0.993443 0.004183 0.690583 O\n0.985962 0.988499 0.191241 O\n0.831482 0.676066 0.396322 O\n0.510772 0.035702 0.660519 O\n0.962852 0.488654 0.657299 O\n0.165806 0.837376 0.898254 O\n0.821533 0.148320 0.392206 O\n0.041619 0.521215 0.161711 O\n0.486951 0.962778 0.165246 O\n0.342590 0.674715 0.395722 O\n0.170451 0.327392 0.899818 O\n0.498250 0.533299 0.167708 O\n0.672258 0.829200 0.897563 O\n",
"nsites": 28,
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"elements": [
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"volume": 285.4300694655531,
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"formula_full": "Li4 Ti3 Fe2 Co3 O16",
"formula_reduced": "Li4Ti3Fe2Co3O16",
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"energy": -211.90324923,
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"spacegroup": 1
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{
"id": "mp-1042976",
"created_at": "2022-09-04T14:47:20.726398Z",
"structure_string": "Ca2 Ti4 O10\n1.0\n3.815406 0.000000 0.000000\n-1.907703 5.550213 0.000000\n0.000000 0.000000 11.505543\nCa Ti O\n2 4 10\ndirect\n0.901518 0.803034 0.750000 Ca\n0.098483 0.196967 0.250000 Ca\n0.204889 0.409779 0.596875 Ti\n0.795112 0.590222 0.403124 Ti\n0.795112 0.590222 0.096876 Ti\n0.204889 0.409779 0.903125 Ti\n0.714527 0.429055 0.250000 O\n0.285473 0.570946 0.750000 O\n0.241063 0.482126 0.075716 O\n0.758939 0.517875 0.924284 O\n0.758939 0.517875 0.575716 O\n0.241063 0.482126 0.424283 O\n0.054390 0.108780 0.620832 O\n0.945610 0.891219 0.379168 O\n0.054390 0.108780 0.879168 O\n0.945610 0.891219 0.120833 O\n",
"nsites": 16,
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"elements": [
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"density": 2.9416508007609994,
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"volume": 243.64501410648234,
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"formula_full": "Ca2 Ti4 O10",
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"energy": -140.8788055,
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{
"id": "mp-1315015",
"created_at": "2022-09-04T14:47:20.750359Z",
"structure_string": "Li16 V2 O12\n1.0\n5.392877 -0.009161 0.006381\n2.666739 9.131833 4.445926\n-2.656784 -1.406699 4.483415\nLi V O\n16 2 12\ndirect\n0.332572 0.489297 0.156397 Li\n0.355392 0.988770 0.681455 Li\n0.644680 0.011085 0.318887 Li\n0.667578 0.510636 0.843456 Li\n0.239628 0.177731 0.311302 Li\n0.234802 0.677188 0.815429 Li\n0.105065 0.320947 0.912843 Li\n0.098513 0.826213 0.413916 Li\n0.488491 0.324833 0.572166 Li\n0.490363 0.820468 0.081083 Li\n0.509825 0.179456 0.919139 Li\n0.511382 0.675193 0.427742 Li\n0.901585 0.173710 0.586233 Li\n0.894943 0.679085 0.086920 Li\n0.765191 0.322825 0.184539 Li\n0.760488 0.822267 0.688771 Li\n0.999651 0.499939 0.499795 V\n0.999882 0.000203 0.999974 V\n0.090392 0.381816 0.237791 O\n0.089257 0.884911 0.751032 O\n0.232561 0.118118 0.968213 O\n0.221566 0.614825 0.471598 O\n0.622553 0.116843 0.649871 O\n0.619668 0.617129 0.150428 O\n0.380245 0.382875 0.849424 O\n0.377623 0.883166 0.350328 O\n0.778251 0.385214 0.528305 O\n0.767480 0.881941 0.031877 O\n0.910860 0.115134 0.249183 O\n0.909515 0.618182 0.761904 O\n",
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