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{
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{
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{
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"structure_string": "Li2 Mg1 Zn1\n1.0\n0.000000 3.277003 3.277003\n3.277003 0.000000 3.277003\n3.277003 3.277003 0.000000\nLi Mg Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Zn\n",
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{
"id": "mp-557122",
"created_at": "2022-09-04T14:48:07.452470Z",
"structure_string": "Rb1 Au1 Se2 O8\n1.0\n2.684466 5.659228 0.000000\n-2.684466 5.659228 0.000000\n0.000000 3.639565 6.834246\nRb Au Se O\n1 1 2 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.303528 0.303528 0.154249 Se\n0.696472 0.696472 0.845751 Se\n0.850313 0.850313 0.667172 O\n0.671058 0.671058 0.071865 O\n0.149687 0.149687 0.332828 O\n0.328942 0.328942 0.928135 O\n0.631711 0.132346 0.205363 O\n0.368289 0.867654 0.794637 O\n0.132346 0.631711 0.205363 O\n0.867654 0.368289 0.794637 O\n",
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{
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"structure_string": "Pr3 Pd3 Pb3\n1.0\n3.953935 -6.848417 0.000000\n3.953935 6.848417 0.000000\n0.000000 0.000000 4.155986\nPr Pd Pb\n3 3 3\ndirect\n0.410117 0.410117 0.500000 Pr\n0.589883 0.000000 0.500000 Pr\n0.000000 0.589883 0.500000 Pr\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.744256 0.744256 0.000000 Pb\n0.255744 0.000000 0.000000 Pb\n0.000000 0.255744 0.000000 Pb\n",
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{
"id": "mp-560884",
"created_at": "2022-09-04T14:48:07.381358Z",
"structure_string": "Ta4 S4 Cl28 O4\n1.0\n7.694843 0.000000 0.000000\n0.000000 9.623648 0.000000\n0.000000 0.000000 17.020024\nTa S Cl O\n4 4 28 4\ndirect\n0.499844 0.750000 0.364939 Ta\n0.500156 0.250000 0.635061 Ta\n0.000156 0.750000 0.864939 Ta\n0.999844 0.250000 0.135061 Ta\n0.666247 0.250000 0.838973 S\n0.333753 0.750000 0.161027 S\n0.833753 0.250000 0.338973 S\n0.166247 0.750000 0.661027 S\n0.516628 0.413894 0.878254 Cl\n0.483372 0.586106 0.121746 Cl\n0.478847 0.991630 0.350806 Cl\n0.241843 0.250000 0.216975 Cl\n0.516628 0.086106 0.878254 Cl\n0.717171 0.250000 0.082370 Cl\n0.978847 0.491630 0.149194 Cl\n0.021153 0.508370 0.850806 Cl\n0.483372 0.913894 0.121746 Cl\n0.853334 0.750000 0.980250 Cl\n0.146666 0.250000 0.019750 Cl\n0.521153 0.008370 0.649194 Cl\n0.021153 0.991630 0.850806 Cl\n0.016628 0.586106 0.621746 Cl\n0.521153 0.491630 0.649194 Cl\n0.282829 0.750000 0.917630 Cl\n0.741843 0.750000 0.283025 Cl\n0.016628 0.913894 0.621746 Cl\n0.983372 0.413894 0.378254 Cl\n0.217171 0.750000 0.417630 Cl\n0.353334 0.250000 0.519750 Cl\n0.646666 0.750000 0.480250 Cl\n0.258157 0.250000 0.716975 Cl\n0.978847 0.008370 0.149194 Cl\n0.758157 0.750000 0.783025 Cl\n0.478847 0.508370 0.350806 Cl\n0.983372 0.086106 0.378254 Cl\n0.782829 0.250000 0.582370 Cl\n0.158171 0.750000 0.747644 O\n0.841830 0.250000 0.252356 O\n0.658170 0.250000 0.752356 O\n0.341829 0.750000 0.247644 O\n",
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{
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"structure_string": "Li4 Ti2 Co4 O12\n1.0\n2.573934 -4.427883 0.000000\n2.573934 4.427883 0.000000\n0.000000 0.000000 10.045624\nLi Ti Co O\n4 2 4 12\ndirect\n0.158344 0.658344 0.750000 Li\n0.341656 0.841656 0.250000 Li\n0.658344 0.158344 0.750000 Li\n0.841656 0.341656 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.336837 0.663163 0.000000 Co\n0.836837 0.163163 0.500000 Co\n0.163163 0.836837 0.500000 Co\n0.663163 0.336837 0.000000 Co\n0.177717 0.177717 0.598904 O\n0.322283 0.322283 0.098904 O\n0.677717 0.677717 0.901096 O\n0.989906 0.327406 0.892191 O\n0.822283 0.822283 0.401096 O\n0.172594 0.510094 0.392191 O\n0.489906 0.827406 0.607809 O\n0.672594 0.010094 0.107809 O\n0.010094 0.672594 0.107809 O\n0.327406 0.989906 0.892191 O\n0.510094 0.172594 0.392191 O\n0.827406 0.489906 0.607809 O\n",
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{
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{
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{
"id": "mp-14577",
"created_at": "2022-09-04T14:48:07.467156Z",
"structure_string": "Rb16 Ta8 S44\n1.0\n7.843736 0.000000 0.000000\n0.000000 13.860151 0.000000\n0.000000 0.000000 18.669585\nRb Ta S\n16 8 44\ndirect\n0.813852 0.085479 0.026873 Rb\n0.186148 0.914521 0.526873 Rb\n0.186148 0.585479 0.026873 Rb\n0.813852 0.414521 0.526873 Rb\n0.330716 0.269059 0.126748 Rb\n0.669284 0.730941 0.626748 Rb\n0.669284 0.769059 0.126748 Rb\n0.210283 0.539663 0.728703 Rb\n0.795290 0.786166 0.378932 Rb\n0.204710 0.213834 0.878932 Rb\n0.204710 0.286166 0.378932 Rb\n0.795290 0.713834 0.878932 Rb\n0.330716 0.230941 0.626748 Rb\n0.789717 0.039663 0.728703 Rb\n0.789717 0.460337 0.228703 Rb\n0.210283 0.960337 0.228703 Rb\n0.741245 0.437024 0.970600 Ta\n0.258755 0.562976 0.470600 Ta\n0.258755 0.937024 0.970600 Ta\n0.741245 0.062976 0.470600 Ta\n0.794667 0.380113 0.789716 Ta\n0.205333 0.619887 0.289716 Ta\n0.205333 0.880113 0.789716 Ta\n0.794667 0.119887 0.289716 Ta\n0.748170 0.576607 0.032879 S\n0.251830 0.423393 0.532879 S\n0.251830 0.076607 0.032879 S\n0.748170 0.923393 0.532879 S\n0.542264 0.477995 0.871173 S\n0.457736 0.522005 0.371173 S\n0.457736 0.977995 0.871173 S\n0.542264 0.022005 0.371173 S\n0.014249 0.184002 0.227647 S\n0.985751 0.815998 0.727647 S\n0.985751 0.684002 0.227647 S\n0.014249 0.315998 0.727647 S\n0.601990 0.257955 0.307092 S\n0.398010 0.742045 0.807092 S\n0.398010 0.757955 0.307092 S\n0.601990 0.242045 0.807092 S\n0.772590 0.236461 0.391585 S\n0.251257 0.038968 0.734033 S\n0.227410 0.736461 0.391585 S\n0.772590 0.263539 0.891585 S\n0.962715 0.023682 0.378685 S\n0.037285 0.976318 0.878685 S\n0.037285 0.523682 0.378685 S\n0.962715 0.476318 0.878685 S\n0.604281 0.071187 0.187613 S\n0.395719 0.928813 0.687613 S\n0.395719 0.571187 0.187613 S\n0.604281 0.428813 0.687613 S\n0.748743 0.961032 0.234033 S\n0.739420 0.322880 0.075055 S\n0.251257 0.461032 0.234033 S\n0.748743 0.538968 0.734033 S\n0.435498 0.098326 0.456705 S\n0.564502 0.901674 0.956705 S\n0.564502 0.598326 0.456705 S\n0.435498 0.401674 0.956705 S\n0.973775 0.159210 0.524059 S\n0.026225 0.840790 0.024059 S\n0.026225 0.659210 0.524059 S\n0.973775 0.340790 0.024059 S\n0.739420 0.177120 0.575055 S\n0.260580 0.822880 0.075055 S\n0.260580 0.677120 0.575055 S\n0.227410 0.763539 0.891585 S\n",
"nsites": 68,
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"elements": [
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"Ta",
"S"
],
"chemical_system": "Rb-S-Ta",
"density": 3.457367780213574,
"density_atomic": 0.03350297078980994,
"volume": 2029.6707544717933,
"volume_molar": 17.974945558653733,
"formula_full": "Rb16 Ta8 S44",
"formula_reduced": "Rb4Ta2S11",
"formula_anonymous": "A2B4C11",
"energy": -378.19837302,
"energy_per_atom": -5.561740779705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.06637302,
"band_gap": 1.6397999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0138044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.324000Z",
"spacegroup": 29
},
{
"id": "mp-1235112",
"created_at": "2022-09-04T14:48:07.401589Z",
"structure_string": "Li1 Dy2 O2 F2\n1.0\n-1.972197 -3.415945 0.000000\n1.972197 -3.415945 0.000000\n0.000000 -2.277297 6.341143\nLi Dy O F\n1 2 2 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.731693 0.731693 0.804923 Dy\n0.268307 0.268307 0.195077 Dy\n0.607220 0.607220 0.178340 O\n0.392780 0.392780 0.821660 O\n0.861746 0.861746 0.414763 F\n0.138254 0.138254 0.585237 F\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Li",
"Dy",
"O",
"F"
],
"chemical_system": "Dy-F-Li-O",
"density": 7.811743104089197,
"density_atomic": 0.08192931689893766,
"volume": 85.43950157224813,
"volume_molar": 7.350410070461708,
"formula_full": "Li1 Dy2 O2 F2",
"formula_reduced": "LiDy2(OF)2",
"formula_anonymous": "AB2C2D2",
"energy": -49.00450482,
"energy_per_atom": -7.0006435457142855,
"energy_above_hull": null,
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"energy_uncorrected": -46.70650482,
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"updated_at": "2021-11-28T01:38:30.392000Z",
"spacegroup": 166
},
{
"id": "mp-1046177",
"created_at": "2022-09-04T14:48:07.410067Z",
"structure_string": "Sr4 Y2 Cu6 O14\n1.0\n-2.710585 2.725507 11.611017\n2.710585 -2.725507 11.611017\n2.710585 2.725507 -11.611017\nSr Y Cu O\n4 2 6 14\ndirect\n0.666812 0.154182 0.514786 Sr\n0.360604 0.845818 0.512630 Sr\n0.166812 0.652026 0.512630 Sr\n0.860604 0.347974 0.514786 Sr\n0.011323 0.500000 0.511323 Y\n0.511323 0.000000 0.511323 Y\n0.734569 0.803422 0.037990 Cu\n0.234569 0.196578 0.931147 Cu\n0.086104 0.074393 0.012194 Cu\n0.937800 0.925607 0.011711 Cu\n0.586104 0.573910 0.011711 Cu\n0.437800 0.426090 0.012194 Cu\n0.897599 0.130232 0.527831 O\n0.397599 0.869768 0.767367 O\n0.820518 0.308510 0.003830 O\n0.695320 0.691490 0.512008 O\n0.320518 0.316688 0.512008 O\n0.195320 0.683312 0.003830 O\n0.326790 0.815865 0.017165 O\n0.201300 0.184135 0.510925 O\n0.826790 0.809626 0.510925 O\n0.701300 0.190374 0.017165 O\n0.683750 0.662413 0.005431 O\n0.343018 0.337587 0.021336 O\n0.183750 0.178319 0.021336 O\n0.843018 0.821681 0.005431 O\n",
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"elements": [
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"Y",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sr-Y",
"density": 5.485961521142574,
"density_atomic": 0.07577618964333958,
"volume": 343.1156953440888,
"volume_molar": 7.947273132028383,
"formula_full": "Sr4 Y2 Cu6 O14",
"formula_reduced": "Sr2YCu3O7",
"formula_anonymous": "AB2C3D7",
"energy": -170.40947857999998,
"energy_per_atom": -6.554210714615384,
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"updated_at": "2021-11-28T01:38:30.803000Z",
"spacegroup": 46
}
]
}