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{
"id": "mp-764731",
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"structure_string": "Li8 Ni4 O8 F4\n1.0\n-0.027810 2.918988 4.085069\n-8.687985 2.914156 0.060550\n-0.030994 -2.918679 4.084795\nLi Ni O F\n8 4 8 4\ndirect\n0.995073 0.994665 0.490980 Li\n0.581588 0.832066 0.406514 Li\n0.164662 0.669738 0.347687 Li\n0.741326 0.495446 0.272208 Li\n0.245981 0.494837 0.741731 Li\n0.326616 0.332927 0.168983 Li\n0.425665 0.171224 0.589526 Li\n0.526675 0.995096 0.986980 Li\n0.094241 0.834318 0.907302 Ni\n0.658726 0.672281 0.825419 Ni\n0.823507 0.334264 0.677816 Ni\n0.903425 0.172197 0.080634 Ni\n0.346334 0.824432 0.120280 O\n0.861217 0.825883 0.681592 O\n0.399911 0.674492 0.617998 O\n0.953751 0.500420 0.550145 O\n0.605364 0.325757 0.436860 O\n0.045959 0.324722 0.920457 O\n0.693879 0.174462 0.824384 O\n0.800539 0.000088 0.203010 O\n0.894369 0.664921 0.100311 F\n0.465682 0.501107 0.030690 F\n0.184837 0.164864 0.308006 F\n0.280073 0.000953 0.714618 F\n",
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{
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"structure_string": "Sc4 Fe4 B16\n1.0\n5.767540 0.000000 0.000000\n0.000000 11.133559 0.000000\n0.000000 0.000000 3.227081\nSc Fe B\n4 4 16\ndirect\n0.628432 0.350105 0.000000 Sc\n0.371568 0.649895 0.000000 Sc\n0.128432 0.149895 0.000000 Sc\n0.871568 0.850105 0.000000 Sc\n0.634551 0.089432 0.000000 Fe\n0.365449 0.910568 0.000000 Fe\n0.134551 0.410568 0.000000 Fe\n0.865449 0.589432 0.000000 Fe\n0.788163 0.185345 0.500000 B\n0.211837 0.814655 0.500000 B\n0.288163 0.314655 0.500000 B\n0.711837 0.685345 0.500000 B\n0.864890 0.031040 0.500000 B\n0.135110 0.968959 0.500000 B\n0.364890 0.468960 0.500000 B\n0.635110 0.531041 0.500000 B\n0.886075 0.451874 0.500000 B\n0.113925 0.548126 0.500000 B\n0.386075 0.048126 0.500000 B\n0.613925 0.951874 0.500000 B\n0.977021 0.306222 0.500000 B\n0.022979 0.693778 0.500000 B\n0.477021 0.193778 0.500000 B\n0.522979 0.806222 0.500000 B\n",
"nsites": 24,
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"formula_full": "Sc4 Fe4 B16",
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"formula_anonymous": "ABC4",
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},
{
"id": "mp-768866",
"created_at": "2022-09-04T14:39:31.936055Z",
"structure_string": "Sm8 Cu8 O20\n1.0\n3.651564 0.000000 0.000000\n0.000000 11.058912 0.000000\n0.000000 0.000000 12.746842\nSm Cu O\n8 8 20\ndirect\n0.217109 0.042989 0.670232 Sm\n0.213732 0.207910 0.996781 Sm\n0.713732 0.292090 0.496781 Sm\n0.717109 0.457011 0.170232 Sm\n0.282891 0.542989 0.670232 Sm\n0.286268 0.707910 0.996781 Sm\n0.786268 0.792090 0.496781 Sm\n0.782891 0.957011 0.170232 Sm\n0.339626 0.011403 0.385868 Cu\n0.156262 0.236899 0.282286 Cu\n0.656262 0.263101 0.782286 Cu\n0.839626 0.488597 0.885868 Cu\n0.160374 0.511403 0.385868 Cu\n0.343738 0.736899 0.282286 Cu\n0.843738 0.763101 0.782286 Cu\n0.660374 0.988597 0.885868 Cu\n0.277275 0.073632 0.237465 O\n0.722072 0.075324 0.023149 O\n0.369149 0.125246 0.833602 O\n0.723964 0.175709 0.645444 O\n0.215341 0.174396 0.431525 O\n0.715341 0.325604 0.931525 O\n0.223964 0.324291 0.145444 O\n0.869149 0.374754 0.333602 O\n0.222072 0.424676 0.523149 O\n0.777275 0.426368 0.737465 O\n0.222725 0.573632 0.237465 O\n0.777928 0.575324 0.023149 O\n0.130851 0.625246 0.833602 O\n0.776036 0.675709 0.645444 O\n0.284659 0.674396 0.431525 O\n0.784659 0.825604 0.931525 O\n0.276036 0.824291 0.145444 O\n0.630851 0.874754 0.333602 O\n0.277928 0.924676 0.523149 O\n0.722725 0.926368 0.737465 O\n",
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"elements": [
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"volume": 514.7471155820366,
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"formula_full": "Sm8 Cu8 O20",
"formula_reduced": "Sm2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -260.07994944,
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{
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"created_at": "2022-09-04T14:39:41.322971Z",
"structure_string": "Zr1 Sc1 Cd2\n1.0\n-5.984689 6.123115 9.205433\n5.984689 -6.123115 9.205433\n5.984689 6.123115 -9.205433\nZr Sc Cd\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Sc\n0.251314 0.000000 0.251314 Cd\n0.748686 0.000000 0.748686 Cd\n",
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"density_atomic": 0.0029644339315324044,
"volume": 1349.330122507497,
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"formula_full": "Zr1 Sc1 Cd2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:24.720000Z",
"spacegroup": 71
},
{
"id": "mp-989573",
"created_at": "2022-09-04T14:39:33.169948Z",
"structure_string": "Rb2 Br1 Cl6 F1\n1.0\n0.000000 5.125468 5.125468\n5.125468 0.000000 5.125468\n5.125468 5.125468 0.000000\nRb Br Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Br\n0.258680 0.741320 0.741320 Cl\n0.258680 0.741320 0.258680 Cl\n0.741320 0.258680 0.741320 Cl\n0.741320 0.741320 0.258680 Cl\n0.258680 0.258680 0.741320 Cl\n0.741320 0.258680 0.258680 Cl\n0.000000 0.000000 0.000000 F\n",
"nsites": 10,
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"elements": [
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"Cl",
"F"
],
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"density": 2.975543100344912,
"density_atomic": 0.03713380265728366,
"volume": 269.29641686019295,
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"formula_full": "Rb2 Br1 Cl6 F1",
"formula_reduced": "Rb2BrCl6F",
"formula_anonymous": "ABC2D6",
"energy": -28.41605019,
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{
"id": "mp-1217705",
"created_at": "2022-09-04T14:39:37.629599Z",
"structure_string": "Tb2 Ge3\n1.0\n2.214720 -3.836008 0.000000\n2.214720 3.836008 0.000000\n0.000000 0.000000 7.102704\nTb Ge\n2 3\ndirect\n0.666667 0.333333 0.230606 Tb\n0.666667 0.333333 0.769394 Tb\n0.000000 0.000000 0.500000 Ge\n0.333333 0.666667 0.000000 Ge\n0.333333 0.666667 0.500000 Ge\n",
"nsites": 5,
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"formula_full": "Tb2 Ge3",
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{
"id": "mp-865604",
"created_at": "2022-09-04T14:39:30.338598Z",
"structure_string": "Li5 Mg1\n1.0\n2.636480 -4.566517 0.000000\n2.636480 4.566517 0.000000\n0.000000 0.000000 4.985976\nLi Mg\n5 1\ndirect\n0.000000 0.665210 0.000000 Li\n0.333333 0.666667 0.500000 Li\n0.665210 0.000000 0.000000 Li\n0.666667 0.333333 0.500000 Li\n0.334790 0.334790 0.000000 Li\n0.000000 0.000000 0.500000 Mg\n",
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{
"id": "mp-866693",
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"structure_string": "La6 Cr2 W2 S6 O12\n1.0\n4.748880 -8.225301 0.000000\n4.748880 8.225301 0.000000\n0.000000 0.000000 5.630679\nLa Cr W S O\n6 2 2 6 12\ndirect\n0.680373 0.088890 0.250000 La\n0.319627 0.911110 0.750000 La\n0.911110 0.591483 0.250000 La\n0.408517 0.319627 0.250000 La\n0.591483 0.680373 0.750000 La\n0.088890 0.408517 0.750000 La\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 W\n0.333333 0.666667 0.250000 W\n0.045504 0.226793 0.250000 S\n0.954496 0.773207 0.750000 S\n0.773207 0.818712 0.250000 S\n0.181288 0.954496 0.250000 S\n0.818712 0.045504 0.750000 S\n0.226793 0.181288 0.750000 S\n0.839514 0.365925 0.975189 O\n0.160486 0.634075 0.475189 O\n0.634075 0.473589 0.975189 O\n0.526411 0.160486 0.975189 O\n0.473589 0.839514 0.475189 O\n0.365925 0.526411 0.475189 O\n0.160486 0.634075 0.024811 O\n0.839514 0.365925 0.524811 O\n0.365925 0.526411 0.024811 O\n0.473589 0.839514 0.024811 O\n0.526411 0.160486 0.524811 O\n0.634075 0.473589 0.524811 O\n",
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{
"id": "mp-758979",
"created_at": "2022-09-04T14:39:06.188298Z",
"structure_string": "Li4 Ti4 Mn10 O24\n1.0\n9.113115 0.000000 0.000000\n0.000000 5.091410 0.000000\n0.000000 2.107690 10.145606\nLi Ti Mn O\n4 4 10 24\ndirect\n0.916497 0.495511 0.266156 Li\n0.575944 0.745390 0.495822 Li\n0.416497 0.504489 0.733844 Li\n0.075944 0.254610 0.504178 Li\n0.750017 0.238018 0.507993 Ti\n0.749212 0.758059 0.993212 Ti\n0.249212 0.241941 0.006788 Ti\n0.250017 0.761982 0.492007 Ti\n0.916768 0.247906 0.009811 Mn\n0.925128 0.755061 0.495562 Mn\n0.723800 0.994973 0.264009 Mn\n0.580813 0.245365 0.997497 Mn\n0.755001 0.506062 0.738685 Mn\n0.425128 0.244939 0.504438 Mn\n0.416768 0.752094 0.990189 Mn\n0.223800 0.005027 0.735991 Mn\n0.255001 0.493938 0.261315 Mn\n0.080813 0.754635 0.002503 Mn\n0.897150 0.119040 0.389135 O\n0.889255 0.879029 0.111004 O\n0.774988 0.877835 0.605174 O\n0.737240 0.116518 0.892812 O\n0.914114 0.615861 0.904283 O\n0.902939 0.401016 0.604069 O\n0.590099 0.135650 0.403259 O\n0.774715 0.624918 0.389520 O\n0.580389 0.877668 0.094931 O\n0.763717 0.376426 0.113043 O\n0.602975 0.598795 0.887563 O\n0.588554 0.367832 0.607930 O\n0.389255 0.120971 0.888996 O\n0.397150 0.880960 0.610865 O\n0.274988 0.122165 0.394826 O\n0.402939 0.598984 0.395931 O\n0.237240 0.883482 0.107188 O\n0.414114 0.384139 0.095717 O\n0.080389 0.122332 0.905069 O\n0.274715 0.375082 0.610480 O\n0.090099 0.864350 0.596741 O\n0.263717 0.623574 0.886957 O\n0.088554 0.632168 0.392070 O\n0.102975 0.401205 0.112437 O\n",
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"formula_full": "Li4 Ti4 Mn10 O24",
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{
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"elements": [
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],
"chemical_system": "Al-O",
"density": 3.0657544703640984,
"density_atomic": 0.09053635590645613,
"volume": 1104.5286614288063,
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"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
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"energy_uncorrected": -724.1894185,
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"updated_at": "2021-11-28T01:34:24.725000Z",
"spacegroup": 1
},
{
"id": "mp-753879",
"created_at": "2022-09-04T14:39:31.658694Z",
"structure_string": "Pr8 S8 O4\n1.0\n7.279301 0.000000 0.000000\n0.000000 7.175555 0.000000\n0.000000 1.294550 8.539765\nPr S O\n8 8 4\ndirect\n0.444089 0.247232 0.136050 Pr\n0.055911 0.747232 0.136050 Pr\n0.860685 0.314525 0.420683 Pr\n0.639315 0.814525 0.420683 Pr\n0.360685 0.185475 0.579317 Pr\n0.139315 0.685475 0.579317 Pr\n0.944089 0.252768 0.863950 Pr\n0.555911 0.752768 0.863950 Pr\n0.775114 0.471885 0.078519 S\n0.724886 0.971885 0.078519 S\n0.140256 0.067824 0.321286 S\n0.359744 0.567824 0.321286 S\n0.640256 0.432176 0.678714 S\n0.859744 0.932176 0.678714 S\n0.275114 0.028115 0.921481 S\n0.224886 0.528115 0.921481 S\n0.585003 0.148286 0.381997 O\n0.914997 0.648286 0.381997 O\n0.085003 0.351714 0.618003 O\n0.414997 0.851714 0.618003 O\n",
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"elements": [
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"volume": 446.0577560666482,
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"formula_full": "Pr8 S8 O4",
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},
{
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"created_at": "2022-09-04T14:39:35.591011Z",
"structure_string": "Nd6 Si2 Ag2 S14\n1.0\n5.158770 -8.935252 0.000000\n5.158770 8.935252 0.000000\n0.000000 0.000000 5.785584\nNd Si Ag S\n6 2 2 14\ndirect\n0.125302 0.359856 0.247229 Nd\n0.874698 0.640144 0.747229 Nd\n0.640144 0.765446 0.247229 Nd\n0.234554 0.874698 0.247229 Nd\n0.765446 0.125302 0.747229 Nd\n0.359856 0.234554 0.747229 Nd\n0.333333 0.666667 0.659334 Si\n0.666667 0.333333 0.159334 Si\n0.000000 0.000000 0.313360 Ag\n0.000000 0.000000 0.813360 Ag\n0.333333 0.666667 0.025382 S\n0.666667 0.333333 0.525382 S\n0.410114 0.525083 0.513549 S\n0.589886 0.474917 0.013549 S\n0.474917 0.885031 0.513549 S\n0.114969 0.589886 0.513549 S\n0.885031 0.410114 0.013549 S\n0.525083 0.114969 0.013549 S\n0.093772 0.269360 0.765325 S\n0.906228 0.730640 0.265325 S\n0.730640 0.824412 0.765325 S\n0.175588 0.906228 0.765325 S\n0.824412 0.093772 0.265325 S\n0.269360 0.175588 0.265325 S\n",
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]
}