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{
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{
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{
"id": "mp-1209888",
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"structure_string": "Nd6 W2 Cl6 O12\n1.0\n4.683076 -8.111325 0.000000\n4.683076 8.111325 0.000000\n0.000000 0.000000 5.415755\nNd W Cl O\n6 2 6 12\ndirect\n0.909152 0.595779 0.750000 Nd\n0.090848 0.404221 0.250000 Nd\n0.686626 0.090848 0.750000 Nd\n0.313374 0.909152 0.250000 Nd\n0.404221 0.313374 0.750000 Nd\n0.595779 0.686626 0.250000 Nd\n0.333333 0.666667 0.750000 W\n0.666667 0.333333 0.250000 W\n0.760048 0.808896 0.750000 Cl\n0.239952 0.191104 0.250000 Cl\n0.048848 0.239952 0.750000 Cl\n0.951152 0.760048 0.250000 Cl\n0.191104 0.951152 0.750000 Cl\n0.808896 0.048848 0.250000 Cl\n0.476833 0.840883 0.982656 O\n0.523167 0.159117 0.017344 O\n0.364050 0.523167 0.982656 O\n0.523167 0.159117 0.482656 O\n0.635950 0.476833 0.017344 O\n0.476833 0.840883 0.517344 O\n0.159117 0.635950 0.982656 O\n0.635950 0.476833 0.482656 O\n0.840883 0.364050 0.017344 O\n0.364050 0.523167 0.517344 O\n0.840883 0.364050 0.482656 O\n0.159117 0.635950 0.517344 O\n",
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{
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"structure_string": "Ba2 Hg6\n1.0\n3.708772 -6.423781 0.000000\n3.708772 6.423781 0.000000\n0.000000 0.000000 5.353782\nBa Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.148160 0.296320 0.250000 Hg\n0.703680 0.851840 0.250000 Hg\n0.148160 0.851840 0.250000 Hg\n0.851840 0.703680 0.750000 Hg\n0.296320 0.148160 0.750000 Hg\n0.851840 0.148160 0.750000 Hg\n",
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{
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"structure_string": "Er2 Si2 Ru4 C2\n1.0\n1.888596 -5.575620 0.000000\n1.888596 5.575620 0.000000\n0.000000 0.000000 7.142395\nEr Si Ru C\n2 2 4 2\ndirect\n0.546063 0.453937 0.250000 Er\n0.453937 0.546063 0.750000 Er\n0.267669 0.732331 0.250000 Si\n0.732331 0.267669 0.750000 Si\n0.836539 0.163461 0.056306 Ru\n0.163461 0.836539 0.943694 Ru\n0.163461 0.836539 0.556306 Ru\n0.836539 0.163461 0.443694 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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{
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{
"id": "mp-540633",
"created_at": "2022-09-04T14:43:14.032158Z",
"structure_string": "Rb2 Nb2 Ge6 O18\n1.0\n3.584593 -6.208697 0.000000\n3.584593 6.208697 0.000000\n0.000000 0.000000 10.329298\nRb Nb Ge O\n2 2 6 18\ndirect\n0.666667 0.333333 0.000000 Rb\n0.666667 0.333333 0.500000 Rb\n0.333333 0.666667 0.000000 Nb\n0.333333 0.666667 0.500000 Nb\n0.076038 0.288095 0.250000 Ge\n0.212057 0.923962 0.250000 Ge\n0.711905 0.787943 0.250000 Ge\n0.711905 0.923962 0.750000 Ge\n0.212057 0.288095 0.750000 Ge\n0.076038 0.787943 0.750000 Ge\n0.264129 0.194822 0.250000 O\n0.930693 0.735871 0.250000 O\n0.805178 0.069307 0.250000 O\n0.805178 0.735871 0.750000 O\n0.930693 0.194822 0.750000 O\n0.264129 0.069307 0.750000 O\n0.101878 0.438234 0.110674 O\n0.336355 0.898122 0.389326 O\n0.561766 0.663645 0.389326 O\n0.561766 0.663645 0.110674 O\n0.336355 0.898122 0.110674 O\n0.561766 0.898122 0.889326 O\n0.336355 0.438234 0.889326 O\n0.101878 0.663645 0.889326 O\n0.336355 0.438234 0.610674 O\n0.101878 0.663645 0.610674 O\n0.101878 0.438234 0.389326 O\n0.561766 0.898122 0.610674 O\n",
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{
"id": "mp-754687",
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"structure_string": "Li4 Mn3 Co2 Sb3 O16\n1.0\n3.048397 5.376703 0.000000\n-3.048397 5.376703 0.000000\n0.000000 0.136752 9.813941\nLi Mn Co Sb O\n4 3 2 3 16\ndirect\n0.662993 0.662993 0.124254 Li\n0.987259 0.987259 0.007285 Li\n0.995258 0.995258 0.493856 Li\n0.326567 0.326567 0.603275 Li\n0.831632 0.831632 0.783039 Mn\n0.169189 0.663291 0.284926 Mn\n0.663291 0.169189 0.284926 Mn\n0.673027 0.673027 0.488470 Co\n0.343111 0.343111 0.018627 Co\n0.337956 0.831125 0.784789 Sb\n0.831125 0.337956 0.784789 Sb\n0.171914 0.171914 0.284937 Sb\n0.320619 0.849088 0.398308 O\n0.514001 0.514001 0.667839 O\n0.653009 0.653009 0.903344 O\n0.012303 0.012303 0.677518 O\n0.010708 0.010708 0.185278 O\n0.849088 0.320619 0.398308 O\n0.511519 0.963419 0.670273 O\n0.963419 0.511519 0.670273 O\n0.154238 0.154238 0.898305 O\n0.846505 0.846505 0.388662 O\n0.035134 0.481036 0.163257 O\n0.481036 0.035134 0.163257 O\n0.325327 0.325327 0.400774 O\n0.164083 0.687197 0.893678 O\n0.478277 0.478277 0.176293 O\n0.687197 0.164083 0.893678 O\n",
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"updated_at": "2021-11-28T01:36:19.447000Z",
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},
{
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"created_at": "2022-09-04T14:43:14.040642Z",
"structure_string": "Zr2 Zn8 N8\n1.0\n5.563692 0.173114 -0.453493\n2.243057 5.175910 0.322708\n0.998513 2.972961 8.235099\nZr Zn N\n2 8 8\ndirect\n0.766953 0.740374 0.808961 Zr\n0.233047 0.259626 0.191039 Zr\n0.667549 0.628809 0.212819 Zn\n0.332451 0.371191 0.787181 Zn\n0.800240 0.115328 0.068376 Zn\n0.199760 0.884672 0.931624 Zn\n0.767945 0.466745 0.554115 Zn\n0.232055 0.533255 0.445885 Zn\n0.267826 0.925074 0.555930 Zn\n0.732174 0.074926 0.444070 Zn\n0.960712 0.670131 0.603215 N\n0.039288 0.329869 0.396785 N\n0.896738 0.758880 0.033372 N\n0.103262 0.241120 0.966628 N\n0.415541 0.690000 0.798708 N\n0.584459 0.310000 0.201292 N\n0.402452 0.803026 0.348972 N\n0.597548 0.196974 0.651028 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Zn",
"N"
],
"chemical_system": "N-Zn-Zr",
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"formula_full": "Zr2 Zn8 N8",
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},
{
"id": "mp-1023143",
"created_at": "2022-09-04T14:43:12.999871Z",
"structure_string": "Ca2 Mg12 Cd2\n1.0\n5.201637 0.000000 0.000000\n0.000000 6.629842 0.000000\n0.000000 0.000000 11.442987\nCa Mg Cd\n2 12 2\ndirect\n0.000000 0.500000 0.330959 Ca\n0.000000 0.000000 0.830959 Ca\n0.000000 0.253289 0.081643 Mg\n0.000000 0.746711 0.081643 Mg\n0.000000 0.500000 0.836008 Mg\n0.500000 0.256953 0.919391 Mg\n0.500000 0.743047 0.919391 Mg\n0.500000 0.500000 0.666952 Mg\n0.000000 0.753289 0.581643 Mg\n0.000000 0.246711 0.581643 Mg\n0.000000 0.000000 0.336008 Mg\n0.500000 0.756953 0.419391 Mg\n0.500000 0.243047 0.419391 Mg\n0.500000 0.000000 0.166952 Mg\n0.500000 0.500000 0.164012 Cd\n0.500000 0.000000 0.664012 Cd\n",
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"elements": [
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],
"chemical_system": "Ca-Cd-Mg",
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"volume": 394.623209579435,
"volume_molar": 14.852978220314611,
"formula_full": "Ca2 Mg12 Cd2",
"formula_reduced": "CaMg6Cd",
"formula_anonymous": "ABC6",
"energy": -25.57389806,
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"spacegroup": 38
},
{
"id": "mp-765293",
"created_at": "2022-09-04T14:43:13.008110Z",
"structure_string": "Li4 Cr2 Co6 O16\n1.0\n5.699314 0.009411 0.009479\n-2.841507 4.921635 -0.018957\n0.014859 -0.025737 9.317364\nLi Cr Co O\n4 2 6 16\ndirect\n0.331536 0.663984 0.891858 Li\n0.000536 0.999870 0.998421 Li\n0.999463 0.999333 0.498421 Li\n0.668464 0.332448 0.391858 Li\n0.335459 0.672095 0.485437 Cr\n0.664541 0.336636 0.985436 Cr\n0.170195 0.830094 0.214852 Co\n0.169496 0.336099 0.212198 Co\n0.664110 0.830674 0.212115 Co\n0.335890 0.166564 0.712115 Co\n0.829805 0.659900 0.714852 Co\n0.830504 0.166603 0.712198 Co\n0.167713 0.844289 0.606379 O\n0.038978 0.515242 0.333952 O\n0.334327 0.665738 0.108009 O\n0.000115 0.000407 0.310442 O\n0.999885 0.000290 0.810442 O\n0.162423 0.324504 0.608177 O\n0.485361 0.962088 0.333169 O\n0.480826 0.519723 0.332376 O\n0.323721 0.167742 0.106537 O\n0.676279 0.844020 0.606537 O\n0.514639 0.476727 0.833169 O\n0.519174 0.038897 0.832376 O\n0.665673 0.331411 0.608009 O\n0.832287 0.676577 0.106379 O\n0.961022 0.476264 0.833952 O\n0.837577 0.162081 0.108177 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.705823618518066,
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"volume": 261.5979077709948,
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"formula_full": "Li4 Cr2 Co6 O16",
"formula_reduced": "Li2CrCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -195.62871935,
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}
]
}