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{
"id": "mp-1175778",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.795434 0.000000 0.000000\n1.433028 6.422920 0.000000\n1.325083 0.237735 7.624321\nLi Mn Co O\n9 2 5 16\ndirect\n0.812614 0.617855 0.126344 Li\n0.938216 0.870829 0.382618 Li\n0.687582 0.379967 0.870485 Li\n0.557417 0.134177 0.619909 Li\n0.434887 0.871374 0.381736 Li\n0.317101 0.617321 0.130632 Li\n0.189941 0.381955 0.862148 Li\n0.064386 0.131188 0.625317 Li\n0.253956 0.497664 0.498916 Li\n0.996717 0.000194 0.001816 Mn\n0.127176 0.256246 0.255934 Mn\n0.375091 0.737155 0.743150 Co\n0.499170 0.001360 0.995720 Co\n0.624110 0.250675 0.252109 Co\n0.746697 0.499797 0.500033 Co\n0.881273 0.742971 0.740118 Co\n0.719962 0.958234 0.172145 O\n0.851912 0.192910 0.418222 O\n0.592881 0.702938 0.925085 O\n0.473978 0.445059 0.688847 O\n0.350101 0.189199 0.414039 O\n0.205779 0.955891 0.178422 O\n0.085565 0.710506 0.937486 O\n0.955189 0.446702 0.681793 O\n0.906699 0.290196 0.077724 O\n0.036436 0.538714 0.309531 O\n0.788258 0.055432 0.828740 O\n0.653709 0.806661 0.564588 O\n0.551533 0.537834 0.316562 O\n0.400263 0.303693 0.084297 O\n0.268759 0.060194 0.835161 O\n0.152644 0.815107 0.580376 O\n",
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{
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"created_at": "2022-09-04T14:48:10.023237Z",
"structure_string": "Ce2 W4 O16\n1.0\n4.148557 6.074245 0.000000\n-4.148557 6.074245 0.000000\n0.000000 4.238076 6.683575\nCe W O\n2 4 16\ndirect\n0.965094 0.034906 0.250000 Ce\n0.034906 0.965094 0.750000 Ce\n0.493506 0.938896 0.231708 W\n0.938896 0.493506 0.731708 W\n0.061104 0.506494 0.268292 W\n0.506494 0.061104 0.768292 W\n0.590486 0.673896 0.324719 O\n0.219595 0.978183 0.415066 O\n0.949447 0.360336 0.214027 O\n0.323972 0.987781 0.059307 O\n0.673896 0.590486 0.824719 O\n0.978183 0.219595 0.915066 O\n0.360336 0.949447 0.714027 O\n0.987781 0.323972 0.559307 O\n0.012219 0.676028 0.440693 O\n0.639664 0.050553 0.285973 O\n0.021817 0.780405 0.084934 O\n0.326104 0.409514 0.175281 O\n0.676028 0.012219 0.940693 O\n0.050553 0.639664 0.785973 O\n0.780405 0.021817 0.584934 O\n0.409514 0.326104 0.675281 O\n",
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"formula_full": "Ce2 W4 O16",
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{
"id": "mp-752564",
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"structure_string": "Li3 V4 O5 F7\n1.0\n5.773518 0.000000 0.000000\n-0.824239 5.805376 0.000000\n-0.878460 -1.235812 5.984547\nLi V O F\n3 4 5 7\ndirect\n0.592639 0.324954 0.141148 Li\n0.133765 0.589768 0.320959 Li\n0.663903 0.851526 0.376643 Li\n0.299443 0.145401 0.627143 V\n0.849087 0.394749 0.662635 V\n0.381259 0.691636 0.859026 V\n0.021836 0.993252 0.986115 V\n0.334993 0.057736 0.936212 O\n0.950373 0.101172 0.710774 O\n0.591189 0.424150 0.797952 O\n0.027499 0.683405 0.890926 O\n0.175174 0.436316 0.599145 O\n0.588899 0.179658 0.419602 F\n0.809622 0.597679 0.442925 F\n0.436336 0.830681 0.586279 F\n0.944043 0.286766 0.128505 F\n0.391517 0.579357 0.154364 F\n0.114094 0.960218 0.314726 F\n0.694328 0.871577 0.044922 F\n",
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{
"id": "mp-1193380",
"created_at": "2022-09-04T14:48:10.031193Z",
"structure_string": "K8 Sn2 S8 O8\n1.0\n7.773337 0.000000 0.000000\n-2.826523 7.533281 0.000000\n-0.207794 -0.882896 11.837636\nK Sn S O\n8 2 8 8\ndirect\n0.202525 0.834915 0.471697 K\n0.797475 0.165085 0.528303 K\n0.597333 0.618946 0.349863 K\n0.402667 0.381054 0.650137 K\n0.421747 0.995326 0.833134 K\n0.578253 0.004674 0.166866 K\n0.043918 0.721388 0.105320 K\n0.956082 0.278612 0.894680 K\n0.812685 0.785955 0.716790 Sn\n0.187315 0.214045 0.283210 Sn\n0.744886 0.790368 0.923894 S\n0.255114 0.209632 0.076106 S\n0.549947 0.785293 0.606587 S\n0.450053 0.214707 0.393413 S\n0.887109 0.505422 0.701312 S\n0.112891 0.494578 0.298688 S\n0.079774 0.037366 0.687656 S\n0.920226 0.962634 0.312344 S\n0.271428 0.642633 0.927747 O\n0.728572 0.357367 0.072253 O\n0.634469 0.444052 0.119704 O\n0.365531 0.555948 0.880296 O\n0.298390 0.035517 0.043085 O\n0.701610 0.964483 0.956915 O\n0.289638 0.670457 0.277767 O\n0.710362 0.329543 0.722233 O\n",
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"density": 2.239106398324874,
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"volume": 693.196953193493,
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"formula_full": "K8 Sn2 S8 O8",
"formula_reduced": "K4Sn(SO)4",
"formula_anonymous": "AB4C4D4",
"energy": -113.99964694,
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{
"id": "mp-673117",
"created_at": "2022-09-04T14:48:10.047921Z",
"structure_string": "Sn4 P6 O20\n1.0\n5.083944 6.006830 0.000000\n-5.083944 6.006830 0.000000\n0.000000 4.618999 8.421772\nSn P O\n4 6 20\ndirect\n0.720503 0.641976 0.915814 Sn\n0.358024 0.279497 0.584186 Sn\n0.641976 0.720503 0.415814 Sn\n0.279497 0.358024 0.084186 Sn\n0.102661 0.897339 0.750000 P\n0.126508 0.580841 0.647571 P\n0.897339 0.102661 0.250000 P\n0.419159 0.873492 0.852429 P\n0.873492 0.419159 0.352429 P\n0.580841 0.126508 0.147571 P\n0.786845 0.435916 0.517539 O\n0.096216 0.140312 0.151915 O\n0.184343 0.781142 0.631795 O\n0.903784 0.859688 0.848085 O\n0.416397 0.082026 0.787975 O\n0.219221 0.428141 0.756614 O\n0.781142 0.184343 0.131795 O\n0.428141 0.219221 0.256614 O\n0.140312 0.096216 0.651915 O\n0.583603 0.917974 0.212025 O\n0.571859 0.780779 0.743386 O\n0.435916 0.786845 0.017539 O\n0.780779 0.571859 0.243386 O\n0.815657 0.218858 0.368205 O\n0.859688 0.903784 0.348085 O\n0.213155 0.564084 0.482461 O\n0.082026 0.416397 0.287975 O\n0.564084 0.213155 0.982461 O\n0.218858 0.815657 0.868205 O\n0.917974 0.583603 0.712025 O\n",
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{
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"structure_string": "Mg1 Zr1\n1.0\n1.528984 -2.648278 0.000000\n1.528984 2.648278 0.000000\n0.000000 0.000000 5.531548\nMg Zr\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.500000 Zr\n",
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{
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"structure_string": "Ce1 Tl1\n1.0\n3.886391 0.000000 0.000000\n0.000000 3.886391 0.000000\n0.000000 0.000000 3.886391\nCe Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Tl\n",
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{
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{
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{
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.415000Z",
"spacegroup": 71
},
{
"id": "mp-29972",
"created_at": "2022-09-04T14:48:10.117312Z",
"structure_string": "Nd8 P12 Au4\n1.0\n7.770519 0.000000 0.000000\n0.000000 4.191552 0.000000\n0.000000 4.055548 16.218788\nNd P Au\n8 12 4\ndirect\n0.104784 0.440766 0.298815 Nd\n0.731297 0.258089 0.474878 Nd\n0.768703 0.258089 0.974878 Nd\n0.268703 0.741911 0.525122 Nd\n0.895216 0.559234 0.701185 Nd\n0.395216 0.440766 0.798815 Nd\n0.604784 0.559234 0.201185 Nd\n0.231297 0.741911 0.025122 Nd\n0.616321 0.655586 0.585975 P\n0.116321 0.344414 0.914025 P\n0.383679 0.344414 0.414025 P\n0.883679 0.655586 0.085975 P\n0.536031 0.821378 0.906550 P\n0.036031 0.178622 0.593450 P\n0.463969 0.178622 0.093450 P\n0.963969 0.821378 0.406550 P\n0.704906 0.992292 0.799078 P\n0.795094 0.992292 0.299078 P\n0.295094 0.007708 0.200922 P\n0.204906 0.007708 0.700922 P\n0.482344 0.909807 0.345326 Au\n0.982344 0.090193 0.154674 Au\n0.517656 0.090193 0.654674 Au\n0.017656 0.909807 0.845326 Au\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"P",
"Au"
],
"chemical_system": "Au-Nd-P",
"density": 7.272319614705752,
"density_atomic": 0.04543263854352138,
"volume": 528.2545933802553,
"volume_molar": 13.255097993551923,
"formula_full": "Nd8 P12 Au4",
"formula_reduced": "Nd2P3Au",
"formula_anonymous": "AB2C3",
"energy": -140.72914629,
"energy_per_atom": -5.86371442875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.72914629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.075000Z",
"spacegroup": 14
}
]
}