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{
"id": "mp-1238387",
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"structure_string": "Cd6 P12 H24 O48\n1.0\n6.997280 -7.634851 0.000000\n6.997280 7.634851 0.000000\n-1.333236 0.000000 10.270120\nCd P H O\n6 12 24 48\ndirect\n0.660988 0.279845 0.867038 Cd\n0.867038 0.660988 0.279845 Cd\n0.279845 0.867038 0.660988 Cd\n0.339012 0.720155 0.132962 Cd\n0.132962 0.339012 0.720155 Cd\n0.720155 0.132962 0.339012 Cd\n0.392405 0.021320 0.284052 P\n0.284052 0.392405 0.021320 P\n0.021320 0.284052 0.392405 P\n0.607595 0.978680 0.715948 P\n0.715948 0.607595 0.978680 P\n0.978680 0.715948 0.607595 P\n0.217814 0.109377 0.479779 P\n0.479779 0.217814 0.109377 P\n0.109377 0.479779 0.217814 P\n0.782186 0.890623 0.520221 P\n0.520221 0.782186 0.890623 P\n0.890623 0.520221 0.782186 P\n0.757438 0.326050 0.567486 H\n0.567486 0.757438 0.326050 H\n0.326050 0.567486 0.757438 H\n0.242562 0.673950 0.432514 H\n0.432514 0.242562 0.673950 H\n0.673950 0.432514 0.242562 H\n0.535117 0.609080 0.300136 H\n0.300136 0.535117 0.609080 H\n0.609080 0.300136 0.535117 H\n0.464883 0.390920 0.699864 H\n0.699864 0.464883 0.390920 H\n0.390920 0.699864 0.464883 H\n0.293729 0.068703 0.875809 H\n0.875809 0.293729 0.068703 H\n0.068703 0.875809 0.293729 H\n0.706271 0.931297 0.124191 H\n0.124191 0.706271 0.931297 H\n0.931297 0.124191 0.706271 H\n0.853673 0.953954 0.175754 H\n0.175754 0.853673 0.953954 H\n0.953954 0.175754 0.853673 H\n0.146327 0.046046 0.824246 H\n0.824246 0.146327 0.046046 H\n0.046046 0.824246 0.146327 H\n0.903472 0.251026 0.296180 O\n0.296180 0.903472 0.251026 O\n0.251026 0.296180 0.903472 O\n0.096528 0.748974 0.703820 O\n0.703820 0.096528 0.748974 O\n0.748974 0.703820 0.096528 O\n0.997494 0.670703 0.469298 O\n0.469298 0.997494 0.670703 O\n0.670703 0.469298 0.997494 O\n0.002506 0.329297 0.530702 O\n0.530702 0.002506 0.329297 O\n0.329297 0.530702 0.002506 O\n0.205036 0.597990 0.255475 O\n0.255475 0.205036 0.597990 O\n0.597990 0.255475 0.205036 O\n0.794964 0.402010 0.744525 O\n0.744525 0.794964 0.402010 O\n0.402010 0.744525 0.794964 O\n0.969623 0.498461 0.177962 O\n0.177962 0.969623 0.498461 O\n0.498461 0.177962 0.969623 O\n0.030377 0.501539 0.822038 O\n0.822038 0.030377 0.501539 O\n0.501539 0.822038 0.030377 O\n0.390842 0.338255 0.121411 O\n0.121411 0.390842 0.338255 O\n0.338255 0.121411 0.390842 O\n0.609158 0.661745 0.878589 O\n0.878589 0.609158 0.661745 O\n0.661745 0.878589 0.609158 O\n0.385652 0.102826 0.157587 O\n0.157587 0.385652 0.102826 O\n0.102826 0.157587 0.385652 O\n0.614348 0.897174 0.842413 O\n0.842413 0.614348 0.897174 O\n0.897174 0.842413 0.614348 O\n0.492296 0.690424 0.309401 O\n0.309401 0.492296 0.690424 O\n0.690424 0.309401 0.492296 O\n0.507704 0.309576 0.690599 O\n0.690599 0.507704 0.309576 O\n0.309576 0.690599 0.507704 O\n0.000531 0.151869 0.777162 O\n0.777162 0.000531 0.151869 O\n0.151869 0.777162 0.000531 O\n0.999469 0.848131 0.222838 O\n0.222838 0.999469 0.848131 O\n0.848131 0.222838 0.999469 O\n",
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"formula_full": "Cd6 P12 H24 O48",
"formula_reduced": "CdP2(HO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -566.89196692,
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{
"id": "mp-1218807",
"created_at": "2022-09-04T14:39:07.952751Z",
"structure_string": "Sr2 Hf1 Ti1 O6\n1.0\n2.855009 4.940842 0.000000\n-2.855009 4.940842 0.000000\n0.000000 3.298466 4.660618\nSr Hf Ti O\n2 1 1 6\ndirect\n0.750016 0.750016 0.249236 Sr\n0.249984 0.249984 0.750764 Sr\n0.000000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Ti\n0.267267 0.755171 0.232539 O\n0.244829 0.732733 0.767461 O\n0.732733 0.244829 0.767461 O\n0.755171 0.267267 0.232539 O\n0.256204 0.256204 0.267153 O\n0.743796 0.743796 0.732847 O\n",
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{
"id": "mp-972471",
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{
"id": "mp-972364",
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{
"id": "mp-567969",
"created_at": "2022-09-04T14:39:07.725787Z",
"structure_string": "Ho1 B2 Rh2 C1\n1.0\n-1.903097 1.903097 5.139751\n1.903097 -1.903097 5.139751\n1.903097 1.903097 -5.139751\nHo B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.645212 0.645212 0.000000 B\n0.354788 0.354788 0.000000 B\n0.250000 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n0.500000 0.500000 0.000000 C\n",
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{
"id": "mp-556313",
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"structure_string": "V8 Cd4 O24\n1.0\n4.969669 0.000000 0.000000\n0.000000 5.855154 0.000000\n0.000000 0.000000 14.382157\nV Cd O\n8 4 24\ndirect\n0.221215 0.182711 0.332508 V\n0.221215 0.682711 0.167492 V\n0.721215 0.317289 0.167492 V\n0.278785 0.182711 0.667492 V\n0.278785 0.682711 0.832508 V\n0.778785 0.317289 0.832508 V\n0.721215 0.817289 0.332508 V\n0.778785 0.817289 0.667492 V\n0.250000 0.218024 0.000000 Cd\n0.750000 0.281976 0.500000 Cd\n0.750000 0.781976 0.000000 Cd\n0.250000 0.718024 0.500000 Cd\n0.894044 0.650896 0.246156 O\n0.386770 0.880318 0.909858 O\n0.386770 0.380318 0.590142 O\n0.481574 0.421987 0.893712 O\n0.018426 0.921987 0.393712 O\n0.518426 0.078013 0.393712 O\n0.113230 0.880318 0.090142 O\n0.981574 0.078013 0.606288 O\n0.105956 0.349104 0.753844 O\n0.113230 0.380318 0.409858 O\n0.886770 0.619682 0.590142 O\n0.481574 0.921987 0.606288 O\n0.894044 0.150896 0.253844 O\n0.018426 0.421987 0.106288 O\n0.518426 0.578013 0.106288 O\n0.981574 0.578013 0.893712 O\n0.613230 0.119682 0.090142 O\n0.394044 0.849104 0.253844 O\n0.105956 0.849104 0.746156 O\n0.886770 0.119682 0.909858 O\n0.613230 0.619682 0.409858 O\n0.394044 0.349104 0.246156 O\n0.605956 0.650896 0.753844 O\n0.605956 0.150896 0.746156 O\n",
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"formula_full": "V8 Cd4 O24",
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{
"id": "mp-1079242",
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"structure_string": "Dy3 Cd3 Ga3\n1.0\n3.632426 -6.291546 0.000000\n3.632426 6.291546 0.000000\n0.000000 0.000000 4.397992\nDy Cd Ga\n3 3 3\ndirect\n0.422659 0.422659 0.500000 Dy\n0.577341 0.000000 0.500000 Dy\n0.000000 0.577341 0.500000 Dy\n0.752506 0.752506 0.000000 Cd\n0.247494 0.000000 0.000000 Cd\n0.000000 0.247494 0.000000 Cd\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n",
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{
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"structure_string": "Li16 Ge4 S16\n1.0\n6.458610 0.000000 0.000000\n0.000000 7.868558 0.000000\n0.000000 0.000000 13.441153\nLi Ge S\n16 4 16\ndirect\n0.831024 0.003647 0.656111 Li\n0.645942 0.507037 0.158114 Li\n0.168976 0.503647 0.343889 Li\n0.354058 0.007037 0.841886 Li\n0.145942 0.007037 0.341886 Li\n0.331024 0.503647 0.843889 Li\n0.854058 0.507037 0.658114 Li\n0.668976 0.003647 0.156111 Li\n0.649632 0.747078 0.932782 Li\n0.850368 0.747078 0.432782 Li\n0.350368 0.247078 0.067218 Li\n0.149632 0.247078 0.567218 Li\n0.512784 0.289296 0.702172 Li\n0.487216 0.789296 0.297828 Li\n0.012784 0.789296 0.797828 Li\n0.987216 0.289296 0.202172 Li\n0.849277 0.250334 0.910130 Ge\n0.650723 0.250334 0.410130 Ge\n0.150723 0.750334 0.089870 Ge\n0.349277 0.750334 0.589870 Ge\n0.715597 0.475701 0.827589 S\n0.772032 0.016650 0.330909 S\n0.284403 0.975701 0.172411 S\n0.227968 0.516650 0.669091 S\n0.272032 0.516650 0.169091 S\n0.215597 0.975701 0.672411 S\n0.727968 0.016650 0.830909 S\n0.784403 0.475701 0.327589 S\n0.692450 0.751644 0.593183 S\n0.807550 0.751644 0.093183 S\n0.307550 0.251644 0.406817 S\n0.192450 0.251644 0.906817 S\n0.766588 0.255615 0.567277 S\n0.733412 0.255615 0.067277 S\n0.233412 0.755615 0.432723 S\n0.266588 0.755615 0.932723 S\n",
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{
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"structure_string": "Mg1 Sn4 O8\n1.0\n1.612708 7.906606 0.000000\n-1.612708 7.906606 0.000000\n0.000000 6.018143 7.762855\nMg Sn O\n1 4 8\ndirect\n0.690353 0.690353 0.798638 Mg\n0.370424 0.370424 0.429488 Sn\n0.898523 0.898523 0.789942 Sn\n0.148825 0.148825 0.157550 Sn\n0.665569 0.665569 0.490574 Sn\n0.135616 0.135616 0.395011 O\n0.533704 0.533704 0.265235 O\n0.512562 0.512562 0.719068 O\n0.855384 0.855384 0.581473 O\n0.835923 0.835923 0.326675 O\n0.171315 0.171315 0.929846 O\n0.195533 0.195533 0.613377 O\n0.748661 0.748661 0.094330 O\n",
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{
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"structure_string": "Al4 Pt4\n1.0\n4.917449 0.000000 0.000000\n0.000000 4.917449 0.000000\n0.000000 0.000000 4.917449\nAl Pt\n4 4\ndirect\n0.844017 0.844017 0.844017 Al\n0.655983 0.155983 0.344017 Al\n0.344017 0.655983 0.155983 Al\n0.155983 0.344017 0.655983 Al\n0.154867 0.154867 0.154867 Pt\n0.345133 0.845133 0.654867 Pt\n0.654867 0.345133 0.845133 Pt\n0.845133 0.654867 0.345133 Pt\n",
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:40.391000Z",
"spacegroup": 198
},
{
"id": "mp-1103",
"created_at": "2022-09-04T14:39:07.768781Z",
"structure_string": "Lu1 Si2\n1.0\n2.044668 -3.541469 0.000000\n2.044668 3.541469 0.000000\n0.000000 0.000000 3.796218\nLu Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Si"
],
"chemical_system": "Lu-Si",
"density": 6.981247968454611,
"density_atomic": 0.054567476521852586,
"volume": 54.97780346867594,
"volume_molar": 11.03613570546609,
"formula_full": "Lu1 Si2",
"formula_reduced": "LuSi2",
"formula_anonymous": "AB2",
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:36.369000Z",
"spacegroup": 191
},
{
"id": "mp-865951",
"created_at": "2022-09-04T14:39:08.119538Z",
"structure_string": "Ac2 Ir1 Au1\n1.0\n0.000000 3.808107 3.808107\n3.808107 0.000000 3.808107\n3.808107 3.808107 0.000000\nAc Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
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"elements": [
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"Ir",
"Au"
],
"chemical_system": "Ac-Au-Ir",
"density": 12.676921724164451,
"density_atomic": 0.03621617396711982,
"volume": 110.44789004027722,
"volume_molar": 16.62831851168879,
"formula_full": "Ac2 Ir1 Au1",
"formula_reduced": "Ac2IrAu",
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"total_magnetization": 0.0009601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.308000Z",
"spacegroup": 225
}
]
}