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{
"id": "mp-1069825",
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{
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{
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{
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"structure_string": "La2 Zn17\n1.0\n5.187355 -4.565131 0.000000\n5.187355 4.565131 0.000000\n1.169813 0.000000 6.810331\nLa Zn\n2 17\ndirect\n0.663514 0.663514 0.663514 La\n0.336486 0.336486 0.336486 La\n0.348550 0.348550 0.839732 Zn\n0.839732 0.348550 0.348550 Zn\n0.098378 0.098378 0.098378 Zn\n0.901622 0.901622 0.901622 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.290522 0.709478 0.000000 Zn\n0.709478 0.000000 0.290522 Zn\n0.000000 0.290522 0.709478 Zn\n0.709478 0.290522 0.000000 Zn\n0.290522 0.000000 0.709478 Zn\n0.000000 0.709478 0.290522 Zn\n0.160268 0.651450 0.651450 Zn\n0.651450 0.651450 0.160268 Zn\n0.651450 0.160268 0.651450 Zn\n0.348550 0.839732 0.348550 Zn\n",
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{
"id": "mp-1657996",
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"structure_string": "Sr2 Zn1 Ni2 P4 O16\n1.0\n5.443925 -0.023779 -1.082422\n-1.471849 6.291062 -2.378398\n-0.040589 -0.018891 9.239714\nSr Zn Ni P O\n2 1 2 4 16\ndirect\n0.254214 0.794878 0.059366 Sr\n0.742472 0.205316 0.946003 Sr\n0.994326 0.448459 0.633602 Zn\n0.657643 0.845323 0.554115 Ni\n0.352201 0.138348 0.444183 Ni\n0.396076 0.423934 0.237949 P\n0.594464 0.573146 0.761969 P\n0.849013 0.025486 0.303406 P\n0.157299 0.970429 0.701612 P\n0.813073 0.560036 0.888133 O\n0.634734 0.462927 0.183251 O\n0.638823 0.795150 0.755064 O\n0.952067 0.105149 0.691623 O\n0.333314 0.517706 0.794030 O\n0.004831 0.736553 0.597379 O\n0.008310 0.252443 0.423813 O\n0.271972 0.009630 0.877191 O\n0.357727 0.200638 0.247689 O\n0.738513 0.001750 0.131735 O\n0.173152 0.437306 0.113863 O\n0.399130 0.595000 0.399974 O\n0.608263 0.401249 0.598492 O\n0.626115 0.951228 0.367522 O\n0.057237 0.893641 0.305106 O\n0.374851 0.038417 0.630161 O\n",
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"formula_full": "Sr2 Zn1 Ni2 P4 O16",
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"spacegroup": 1
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{
"id": "mp-570477",
"created_at": "2022-09-04T14:47:00.008546Z",
"structure_string": "La2 Sm2 I8\n1.0\n7.337638 5.138786 0.000000\n-7.337638 5.138786 0.000000\n0.000000 5.043599 5.973452\nLa Sm I\n2 2 8\ndirect\n0.486636 0.513364 0.250000 La\n0.513364 0.486636 0.750000 La\n0.868837 0.131163 0.750000 Sm\n0.131163 0.868837 0.250000 Sm\n0.553878 0.180123 0.097715 I\n0.753729 0.873698 0.255181 I\n0.246271 0.126302 0.744819 I\n0.819877 0.446122 0.402285 I\n0.180123 0.553878 0.597715 I\n0.126302 0.246271 0.244819 I\n0.873698 0.753729 0.755181 I\n0.446122 0.819877 0.902285 I\n",
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"formula_full": "La2 Sm2 I8",
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{
"id": "mp-1073692",
"created_at": "2022-09-04T14:46:59.046061Z",
"structure_string": "Mg6 Si6\n1.0\n1.978735 5.732901 0.000000\n-1.978735 5.732901 0.000000\n0.000000 0.363239 10.021479\nMg Si\n6 6\ndirect\n0.446069 0.446069 0.165362 Mg\n0.575532 0.575532 0.832750 Mg\n0.899751 0.899751 0.668893 Mg\n0.116566 0.116566 0.339883 Mg\n0.281164 0.281164 0.877807 Mg\n0.735905 0.735905 0.115108 Mg\n0.838511 0.838511 0.346049 Si\n0.172191 0.172191 0.634367 Si\n0.097697 0.097697 0.054885 Si\n0.923214 0.923214 0.941736 Si\n0.564816 0.564816 0.542073 Si\n0.349360 0.349360 0.481177 Si\n",
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"formula_full": "Mg6 Si6",
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{
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"structure_string": "Ce1 Se1\n1.0\n0.000000 2.963037 2.963037\n2.963037 0.000000 2.963037\n2.963037 2.963037 0.000000\nCe Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Se\n",
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{
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"structure_string": "Lu2 Ge3\n1.0\n-2.163429 -3.771025 0.000000\n-2.163567 3.771103 0.000000\n0.000000 0.000000 -6.848828\nLu Ge\n2 3\ndirect\n0.999949 0.000044 0.020774 Lu\n0.999949 0.000044 0.479226 Lu\n0.333522 0.666545 0.750000 Ge\n0.666749 0.333110 0.250000 Ge\n0.666332 0.333557 0.750000 Ge\n",
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{
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"structure_string": "Sm2 Fe2 P2 O2\n1.0\n3.888035 0.000000 0.000000\n0.000000 3.888035 0.000000\n0.000000 0.000000 8.696417\nSm Fe P O\n2 2 2 2\ndirect\n0.000000 0.500000 0.861832 Sm\n0.500000 0.000000 0.138168 Sm\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.341850 P\n0.500000 0.000000 0.658150 P\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-1043408",
"created_at": "2022-09-04T14:46:59.024728Z",
"structure_string": "Ti4 Zn4 Si16 O40\n1.0\n7.444189 0.000000 0.000000\n0.000000 7.444189 0.000000\n0.000000 0.000000 15.726512\nTi Zn Si O\n4 4 16 40\ndirect\n0.500000 0.000000 0.574865 Ti\n0.000000 0.500000 0.925135 Ti\n0.000000 0.500000 0.425135 Ti\n0.500000 0.000000 0.074865 Ti\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.169452 0.251615 0.650328 Si\n0.830548 0.748385 0.650328 Si\n0.251615 0.169452 0.849672 Si\n0.751615 0.330548 0.650328 Si\n0.248385 0.669452 0.650328 Si\n0.330548 0.751615 0.849672 Si\n0.669452 0.248385 0.849672 Si\n0.748385 0.830548 0.849672 Si\n0.330548 0.248385 0.349672 Si\n0.669452 0.751615 0.349672 Si\n0.248385 0.330548 0.150328 Si\n0.748385 0.169452 0.349672 Si\n0.251615 0.830548 0.349672 Si\n0.169452 0.748385 0.150328 Si\n0.830548 0.251615 0.150328 Si\n0.751615 0.669452 0.150328 Si\n0.259353 0.104326 0.587374 O\n0.740647 0.895674 0.587374 O\n0.104326 0.259353 0.912626 O\n0.604326 0.240647 0.587374 O\n0.395674 0.759353 0.587374 O\n0.240647 0.604326 0.912626 O\n0.759353 0.395674 0.912626 O\n0.895674 0.740647 0.912626 O\n0.240647 0.395674 0.412626 O\n0.759353 0.604326 0.412626 O\n0.395674 0.240647 0.087374 O\n0.895674 0.259353 0.412626 O\n0.104326 0.740647 0.412626 O\n0.259353 0.895674 0.087374 O\n0.740647 0.104326 0.087374 O\n0.252204 0.046887 0.368884 O\n0.604326 0.759353 0.087374 O\n0.752204 0.546887 0.631116 O\n0.453113 0.247796 0.868884 O\n0.953113 0.252204 0.631116 O\n0.046887 0.747796 0.631116 O\n0.252204 0.953113 0.868884 O\n0.747796 0.046887 0.868884 O\n0.546887 0.752204 0.868884 O\n0.702967 0.702967 0.250000 O\n0.797033 0.202967 0.250000 O\n0.202967 0.797033 0.250000 O\n0.297033 0.297033 0.250000 O\n0.797033 0.797033 0.750000 O\n0.702967 0.297033 0.750000 O\n0.297033 0.702967 0.750000 O\n0.202967 0.202967 0.750000 O\n0.953113 0.747796 0.131116 O\n0.752204 0.453113 0.131116 O\n0.247796 0.546887 0.131116 O\n0.453113 0.752204 0.368884 O\n0.546887 0.247796 0.368884 O\n0.046887 0.252204 0.131116 O\n0.747796 0.953113 0.368884 O\n0.247796 0.453113 0.631116 O\n",
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{
"id": "mp-1104297",
"created_at": "2022-09-04T14:47:01.588068Z",
"structure_string": "Yb3 Ga9 Pd2\n1.0\n-2.153411 4.849220 6.225787\n2.153411 -4.849220 6.225787\n2.153411 4.849220 -6.225787\nYb Ga Pd\n3 9 2\ndirect\n0.500000 0.500000 0.000000 Yb\n0.201686 0.201686 0.000000 Yb\n0.798314 0.798314 0.000000 Yb\n0.083883 0.363855 0.720028 Ga\n0.916117 0.636145 0.279972 Ga\n0.643828 0.363855 0.279972 Ga\n0.356172 0.636145 0.720028 Ga\n0.790179 0.155939 0.634240 Ga\n0.209821 0.844061 0.365760 Ga\n0.521698 0.155939 0.365760 Ga\n0.478302 0.844061 0.634240 Ga\n0.000000 0.500000 0.500000 Ga\n0.820682 0.000000 0.820682 Pd\n0.179318 0.000000 0.179318 Pd\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Yb",
"density": 8.680898990753079,
"density_atomic": 0.05383627107477578,
"volume": 260.04772842745234,
"volume_molar": 11.186028749345509,
"formula_full": "Yb3 Ga9 Pd2",
"formula_reduced": "Yb3Ga9Pd2",
"formula_anonymous": "A2B3C9",
"energy": -50.90315514,
"energy_per_atom": -3.635939652857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.90315514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.904000Z",
"spacegroup": 71
}
]
}