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{
"id": "mp-1028109",
"created_at": "2022-09-04T14:40:18.863809Z",
"structure_string": "Ca1 Mg14 Cr1\n1.0\n6.431352 0.000000 0.000000\n-3.215676 5.569713 -0.000000\n-0.000000 0.000000 10.408027\nCa Mg Cr\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.173475 0.836737 0.125000 Mg\n0.166774 0.833387 0.625000 Mg\n0.663263 0.326525 0.125000 Mg\n0.666613 0.333226 0.625000 Mg\n0.663263 0.836737 0.125000 Mg\n0.666613 0.833387 0.625000 Mg\n0.333202 0.166798 0.385202 Mg\n0.333202 0.166798 0.864798 Mg\n0.333202 0.666406 0.385202 Mg\n0.333202 0.666406 0.864798 Mg\n0.833594 0.166798 0.385202 Mg\n0.833594 0.166798 0.864798 Mg\n0.833333 0.666667 0.369887 Mg\n0.833333 0.666667 0.880113 Mg\n0.166667 0.333333 0.625000 Cr\n",
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{
"id": "mp-759654",
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"structure_string": "Cr8 O2 F22\n1.0\n-5.099687 -0.001070 0.000730\n-2.550821 -4.678800 -0.025816\n2.547313 -0.666408 16.683800\nCr O F\n8 2 22\ndirect\n0.754379 0.608568 0.121532 Cr\n0.750959 0.120454 0.624217 Cr\n0.500000 0.750000 0.750000 Cr\n0.500000 0.250000 0.250000 Cr\n0.245621 0.891432 0.378468 Cr\n0.249041 0.379546 0.875783 Cr\n0.009408 0.481968 0.496274 Cr\n0.990592 0.018032 0.003726 Cr\n0.751914 0.312920 0.062534 O\n0.248086 0.187080 0.437466 O\n0.818056 0.782061 0.032664 F\n0.741663 0.932587 0.186202 F\n0.760717 0.805406 0.560746 F\n0.684336 0.968258 0.717543 F\n0.683030 0.657143 0.407658 F\n0.686013 0.467104 0.216758 F\n0.813842 0.593825 0.842950 F\n0.813467 0.092747 0.343164 F\n0.813230 0.281473 0.531553 F\n0.316970 0.842857 0.092342 F\n0.748909 0.435437 0.687216 F\n0.258337 0.567413 0.313798 F\n0.686001 0.158065 0.908367 F\n0.186158 0.906175 0.657050 F\n0.186533 0.407253 0.156836 F\n0.181944 0.717939 0.467336 F\n0.315664 0.531742 0.782457 F\n0.313999 0.341935 0.591633 F\n0.313987 0.032896 0.283242 F\n0.239283 0.694594 0.939254 F\n0.251091 0.064563 0.812784 F\n0.186770 0.218527 0.968447 F\n",
"nsites": 32,
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"elements": [
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"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 3.6116294754569367,
"density_atomic": 0.08037482579817719,
"volume": 398.1346109583198,
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"formula_full": "Cr8 O2 F22",
"formula_reduced": "Cr4OF11",
"formula_anonymous": "AB4C11",
"energy": -221.40181672,
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"updated_at": "2021-11-28T01:34:51.830000Z",
"spacegroup": 2
},
{
"id": "mp-1369121",
"created_at": "2022-09-04T14:40:18.860166Z",
"structure_string": "Ti2 Zn4 Ir2 O12\n1.0\n5.240891 0.000000 0.000000\n0.000000 5.222399 0.000000\n0.000000 5.181225 7.647378\nTi Zn Ir O\n2 4 2 12\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.967698 0.255164 0.751325 Zn\n0.467698 0.744836 0.748675 Zn\n0.532302 0.255164 0.251325 Zn\n0.032302 0.744836 0.248675 Zn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.421195 0.633070 0.249739 O\n0.182211 0.891150 0.935802 O\n0.175199 0.259416 0.562539 O\n0.675199 0.740584 0.937461 O\n0.682211 0.108850 0.564198 O\n0.921195 0.366930 0.250261 O\n0.078805 0.633070 0.749739 O\n0.317789 0.891150 0.435802 O\n0.324801 0.259416 0.062539 O\n0.817789 0.108850 0.064198 O\n0.824801 0.740584 0.437461 O\n0.578805 0.366930 0.750261 O\n",
"nsites": 20,
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"elements": [
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"Zn",
"Ir",
"O"
],
"chemical_system": "Ir-O-Ti-Zn",
"density": 7.408217842823363,
"density_atomic": 0.09555254557660352,
"volume": 209.30891876623215,
"volume_molar": 6.302438855668277,
"formula_full": "Ti2 Zn4 Ir2 O12",
"formula_reduced": "TiZn2IrO6",
"formula_anonymous": "ABC2D6",
"energy": -137.74259069,
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"spacegroup": 14
},
{
"id": "mp-20489",
"created_at": "2022-09-04T14:40:18.856600Z",
"structure_string": "Sr4 Pb4 O12\n1.0\n5.949291 0.000000 0.000000\n0.000000 6.109614 0.000000\n0.000000 0.000000 8.469878\nSr Pb O\n4 4 12\ndirect\n0.486774 0.051540 0.750000 Sr\n0.986774 0.448460 0.250000 Sr\n0.513226 0.948460 0.250000 Sr\n0.013226 0.551540 0.750000 Sr\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.602073 0.458386 0.750000 O\n0.300850 0.797487 0.946414 O\n0.102073 0.041614 0.250000 O\n0.199150 0.297487 0.946414 O\n0.300850 0.797487 0.553586 O\n0.897927 0.958386 0.750000 O\n0.800850 0.702513 0.053586 O\n0.699150 0.202513 0.053586 O\n0.397927 0.541614 0.250000 O\n0.800850 0.702513 0.446414 O\n0.699150 0.202513 0.446414 O\n0.199150 0.297487 0.553586 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "O-Pb-Sr",
"density": 7.396339188472635,
"density_atomic": 0.06496416426706499,
"volume": 307.86203787338553,
"volume_molar": 9.269942633669894,
"formula_full": "Sr4 Pb4 O12",
"formula_reduced": "SrPbO3",
"formula_anonymous": "ABC3",
"energy": -124.10684461,
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"updated_at": "2021-11-28T01:34:49.432000Z",
"spacegroup": 62
},
{
"id": "mp-1520035",
"created_at": "2022-09-04T14:40:18.853056Z",
"structure_string": "Ca1 Nd1 Fe1 Sn1 O6\n1.0\n0.000000 -3.998512 -3.998512\n3.998512 0.000000 -3.998512\n3.998512 -3.998512 0.000000\nCa Nd Fe Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.753300 0.246700 0.246700 O\n0.246700 0.753300 0.753300 O\n0.753300 0.246700 0.753300 O\n0.246700 0.753300 0.246700 O\n0.753300 0.753300 0.246700 O\n0.246700 0.246700 0.753300 O\n",
"nsites": 10,
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"elements": [
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"Nd",
"Fe",
"Sn",
"O"
],
"chemical_system": "Ca-Fe-Nd-O-Sn",
"density": 5.907619591669544,
"density_atomic": 0.07821225240774031,
"volume": 127.8572051328667,
"volume_molar": 7.699740864903177,
"formula_full": "Ca1 Nd1 Fe1 Sn1 O6",
"formula_reduced": "CaNdFeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.37179706,
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"updated_at": "2021-11-28T01:34:54.445000Z",
"spacegroup": 216
},
{
"id": "mp-1205697",
"created_at": "2022-09-04T14:40:18.848621Z",
"structure_string": "Ba2 Pu1 In1 O6\n1.0\n-4.313445 -4.313445 0.000000\n-4.313445 0.000000 -4.313445\n0.000000 -4.313445 -4.313445\nBa Pu In O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 In\n0.752971 0.752971 0.247029 O\n0.247029 0.247029 0.752971 O\n0.752971 0.247029 0.752971 O\n0.247029 0.752971 0.247029 O\n0.247029 0.752971 0.752971 O\n0.752971 0.247029 0.247029 O\n",
"nsites": 10,
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"elements": [
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"In",
"O"
],
"chemical_system": "Ba-In-O-Pu",
"density": 7.546625361344293,
"density_atomic": 0.062301314497936654,
"volume": 160.51025697589716,
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"formula_full": "Ba2 Pu1 In1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -80.39896924000001,
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"spacegroup": 225
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{
"id": "mp-704116",
"created_at": "2022-09-04T14:40:18.848036Z",
"structure_string": "K2 Mn4 Zn6 Si24 O60\n1.0\n5.163265 -8.943038 0.000000\n5.163265 8.943038 0.000000\n0.000000 0.000000 14.375694\nK Mn Zn Si O\n2 4 6 24 60\ndirect\n0.000000 0.000000 0.247172 K\n0.000000 0.000000 0.747172 K\n0.333333 0.666667 0.250371 Mn\n0.333333 0.666667 0.750371 Mn\n0.666667 0.333333 0.250371 Mn\n0.666667 0.333333 0.750371 Mn\n0.000000 0.500000 0.750634 Zn\n0.500000 0.000000 0.250634 Zn\n0.500000 0.000000 0.750634 Zn\n0.500000 0.500000 0.750634 Zn\n0.000000 0.500000 0.250634 Zn\n0.500000 0.500000 0.250634 Zn\n0.235263 0.887133 0.389256 Si\n0.235290 0.348093 0.111926 Si\n0.887133 0.235263 0.889256 Si\n0.651870 0.887133 0.889256 Si\n0.348130 0.235263 0.389256 Si\n0.764710 0.651907 0.111926 Si\n0.764737 0.112867 0.389256 Si\n0.651907 0.764710 0.611926 Si\n0.651907 0.887197 0.111926 Si\n0.887197 0.235290 0.111926 Si\n0.235290 0.887197 0.611926 Si\n0.112867 0.764737 0.889256 Si\n0.112867 0.348130 0.389256 Si\n0.348130 0.112867 0.889256 Si\n0.348093 0.112803 0.111926 Si\n0.235263 0.348130 0.889256 Si\n0.651870 0.764737 0.389256 Si\n0.348093 0.235290 0.611926 Si\n0.112803 0.348093 0.611926 Si\n0.887197 0.651907 0.611926 Si\n0.764737 0.651870 0.889256 Si\n0.112803 0.764710 0.111926 Si\n0.887133 0.651870 0.389256 Si\n0.764710 0.112803 0.611926 Si\n0.877426 0.621586 0.500596 O\n0.276406 0.058341 0.360961 O\n0.744160 0.621586 0.000596 O\n0.502448 0.657748 0.671238 O\n0.657964 0.155588 0.329814 O\n0.342036 0.844412 0.329814 O\n0.217814 0.941687 0.140406 O\n0.497552 0.155300 0.171238 O\n0.782186 0.723873 0.640406 O\n0.378414 0.122574 0.000596 O\n0.276406 0.218064 0.860961 O\n0.744160 0.122574 0.500596 O\n0.255840 0.877426 0.500596 O\n0.217814 0.276127 0.640406 O\n0.621586 0.744160 0.500596 O\n0.218064 0.941659 0.860961 O\n0.657748 0.155300 0.671238 O\n0.844700 0.502448 0.671238 O\n0.155588 0.497624 0.329814 O\n0.058313 0.276127 0.140406 O\n0.155300 0.497552 0.671238 O\n0.621586 0.877426 0.000596 O\n0.276127 0.058313 0.640406 O\n0.276127 0.217814 0.140406 O\n0.723873 0.782186 0.140406 O\n0.155300 0.657748 0.171238 O\n0.342252 0.497552 0.171238 O\n0.844700 0.342252 0.171238 O\n0.378414 0.255840 0.500596 O\n0.941659 0.218064 0.360961 O\n0.218064 0.276406 0.360961 O\n0.723594 0.781936 0.860961 O\n0.941687 0.217814 0.640406 O\n0.941659 0.723594 0.860961 O\n0.342036 0.497624 0.829814 O\n0.155588 0.657964 0.829814 O\n0.723594 0.941659 0.360961 O\n0.782186 0.058313 0.140406 O\n0.497624 0.155588 0.829814 O\n0.255840 0.378414 0.000596 O\n0.781936 0.723594 0.360961 O\n0.342252 0.844700 0.671238 O\n0.058341 0.781936 0.360961 O\n0.941687 0.723873 0.140406 O\n0.844412 0.342036 0.829814 O\n0.502448 0.844700 0.171238 O\n0.657748 0.502448 0.171238 O\n0.502376 0.657964 0.329814 O\n0.781936 0.058341 0.860961 O\n0.723873 0.941687 0.640406 O\n0.497552 0.342252 0.671238 O\n0.058313 0.782186 0.640406 O\n0.657964 0.502376 0.829814 O\n0.877426 0.255840 0.000596 O\n0.502376 0.844412 0.829814 O\n0.122574 0.378414 0.500596 O\n0.844412 0.502376 0.329814 O\n0.058341 0.276406 0.860961 O\n0.497624 0.342036 0.329814 O\n0.122574 0.744160 0.000596 O\n",
"nsites": 96,
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"elements": [
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],
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"density": 2.9073355991133893,
"density_atomic": 0.07231075998986496,
"volume": 1327.6032503801,
"volume_molar": 8.328139215856758,
"formula_full": "K2 Mn4 Zn6 Si24 O60",
"formula_reduced": "KMn2Zn3(Si2O5)6",
"formula_anonymous": "AB2C3D12E30",
"energy": -746.36245219,
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"updated_at": "2021-11-28T01:34:58.181000Z",
"spacegroup": 184
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{
"id": "mp-1176406",
"created_at": "2022-09-04T14:40:18.847666Z",
"structure_string": "Na8 Bi4 O12\n1.0\n0.000000 4.898348 10.336291\n3.431971 0.000000 10.336291\n3.431971 4.898348 0.000000\nNa Bi O\n8 4 12\ndirect\n0.996598 0.996598 0.503402 Na\n0.421020 0.421020 0.578980 Na\n0.828980 0.828980 0.671020 Na\n0.253402 0.253402 0.746598 Na\n0.746598 0.746598 0.253402 Na\n0.671020 0.671020 0.828980 Na\n0.578980 0.578980 0.421020 Na\n0.503402 0.503402 0.996598 Na\n0.916089 0.916089 0.083911 Bi\n0.333911 0.333911 0.166089 Bi\n0.166089 0.166089 0.333911 Bi\n0.083911 0.083911 0.916089 Bi\n0.152252 0.666669 0.311324 O\n0.666669 0.152252 0.869755 O\n0.097748 0.583331 0.938676 O\n0.583331 0.097748 0.380245 O\n0.028558 0.471442 0.471442 O\n0.471442 0.028558 0.028558 O\n0.380245 0.938676 0.583331 O\n0.938676 0.380245 0.097748 O\n0.869755 0.311324 0.666669 O\n0.311324 0.869755 0.152252 O\n0.221442 0.778558 0.778558 O\n0.778558 0.221442 0.221442 O\n",
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{
"id": "mp-1094594",
"created_at": "2022-09-04T14:40:18.847363Z",
"structure_string": "Li3 Mg3\n1.0\n2.682240 -4.585442 0.000000\n2.682240 4.585442 0.000000\n0.000000 0.000000 5.078566\nLi Mg\n3 3\ndirect\n0.333590 0.333590 0.000000 Li\n0.666471 0.333636 0.500000 Li\n0.333636 0.666471 0.500000 Li\n0.663775 0.999673 0.000000 Mg\n0.999673 0.663775 0.000000 Mg\n0.002854 0.002854 0.500000 Mg\n",
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{
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{
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"structure_string": "Lu8 Pb4 S16\n1.0\n3.922575 0.000000 0.000000\n0.000000 11.925691 0.000000\n0.000000 0.000000 14.181076\nLu Pb S\n8 4 16\ndirect\n0.250000 0.433774 0.389115 Lu\n0.250000 0.933774 0.110885 Lu\n0.750000 0.566226 0.610885 Lu\n0.750000 0.066226 0.889115 Lu\n0.250000 0.419214 0.899821 Lu\n0.250000 0.919214 0.600179 Lu\n0.750000 0.580786 0.100179 Lu\n0.750000 0.080786 0.399821 Lu\n0.250000 0.758485 0.337231 Pb\n0.250000 0.258485 0.162769 Pb\n0.750000 0.241515 0.662769 Pb\n0.750000 0.741515 0.837231 Pb\n0.250000 0.207276 0.829440 S\n0.250000 0.707276 0.670560 S\n0.750000 0.792724 0.170560 S\n0.750000 0.292724 0.329440 S\n0.250000 0.128102 0.525940 S\n0.250000 0.628102 0.974060 S\n0.750000 0.871898 0.474060 S\n0.750000 0.371898 0.025940 S\n0.250000 0.023588 0.284716 S\n0.250000 0.523588 0.215284 S\n0.750000 0.976412 0.715284 S\n0.750000 0.476412 0.784716 S\n0.250000 0.415404 0.576588 S\n0.250000 0.915404 0.923412 S\n0.750000 0.584596 0.423412 S\n0.750000 0.084596 0.076588 S\n",
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}