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{
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{
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{
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"structure_string": "K1 La1 Ni4 O12\n1.0\n0.000000 3.888501 3.859547\n0.000000 -3.888501 3.859547\n7.721516 0.000000 0.000000\nK La Ni O\n1 1 4 12\ndirect\n0.998925 0.998925 -0.000000 K\n0.503995 0.503995 0.500000 La\n0.499634 0.000831 0.753588 Ni\n0.499634 0.000831 0.246412 Ni\n0.000831 0.499634 0.246412 Ni\n0.000831 0.499634 0.753588 Ni\n0.729836 0.269852 0.736318 O\n0.269852 0.729836 0.736318 O\n0.269852 0.729836 0.263682 O\n0.729836 0.269852 0.263682 O\n0.741222 0.741222 0.741576 O\n0.258841 0.258841 0.728276 O\n0.258841 0.258841 0.271724 O\n0.741222 0.741222 0.258424 O\n0.496207 0.005909 -0.000000 O\n0.506363 0.987870 0.500000 O\n0.005909 0.496207 0.000000 O\n0.987870 0.506363 0.500000 O\n",
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{
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"structure_string": "Li4 Cu4 F14\n1.0\n-5.197832 0.000000 0.000000\n-0.411626 -6.703413 0.000000\n1.981092 2.637292 7.857169\nLi Cu F\n4 4 14\ndirect\n0.679873 0.242693 0.905769 Li\n0.134134 0.010915 0.740316 Li\n0.865866 0.989085 0.259684 Li\n0.320127 0.757307 0.094231 Li\n0.709604 0.715481 0.818660 Cu\n0.184874 0.479416 0.667598 Cu\n0.815126 0.520584 0.332402 Cu\n0.290396 0.284519 0.181340 Cu\n0.363681 0.183119 0.954541 F\n0.057655 0.622901 0.897813 F\n0.549765 0.432342 0.777066 F\n0.067928 0.208618 0.623144 F\n0.342851 0.754097 0.705744 F\n0.826134 0.979328 0.815528 F\n0.821709 0.584922 0.590085 F\n0.178291 0.415078 0.409915 F\n0.173866 0.020672 0.184472 F\n0.657149 0.245903 0.294256 F\n0.932072 0.791382 0.376856 F\n0.450235 0.567658 0.222934 F\n0.942345 0.377099 0.102187 F\n0.636319 0.816881 0.045459 F\n",
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{
"id": "mp-1215377",
"created_at": "2022-09-04T14:40:28.395129Z",
"structure_string": "Zr12 O3\n1.0\n10.576085 -2.830340 0.000000\n10.576085 2.830340 0.000000\n9.818638 0.000000 4.843422\nZr O\n12 3\ndirect\n0.877082 0.538864 0.206675 Zr\n0.376511 0.034774 0.713219 Zr\n0.538864 0.206675 0.877082 Zr\n0.034774 0.713219 0.376511 Zr\n0.206675 0.877082 0.538864 Zr\n0.713219 0.376511 0.034774 Zr\n0.461136 0.793325 0.122918 Zr\n0.965226 0.286781 0.623489 Zr\n0.122918 0.461136 0.793325 Zr\n0.623489 0.965226 0.286781 Zr\n0.793325 0.122918 0.461136 Zr\n0.286781 0.623489 0.965226 Zr\n0.000000 0.000000 0.000000 O\n0.249769 0.249769 0.249769 O\n0.750231 0.750231 0.750231 O\n",
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{
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"structure_string": "Li4 Fe3 Co3 Te2 O16\n1.0\n2.987118 5.192830 0.000000\n-2.987118 5.192830 0.000000\n0.000000 0.109802 9.749844\nLi Fe Co Te O\n4 3 3 2 16\ndirect\n0.664896 0.664896 0.910899 Li\n0.001611 0.001611 0.986442 Li\n0.004860 0.004860 0.482657 Li\n0.333452 0.333452 0.410787 Li\n0.829980 0.829980 0.214219 Fe\n0.659156 0.168881 0.712716 Fe\n0.168881 0.659156 0.712716 Fe\n0.824901 0.344375 0.210460 Co\n0.344375 0.824901 0.210460 Co\n0.172728 0.172728 0.712051 Co\n0.664740 0.664740 0.482450 Te\n0.330860 0.330860 0.985129 Te\n0.825462 0.342724 0.589090 O\n0.518813 0.518813 0.351701 O\n0.667941 0.667941 0.113053 O\n0.003043 0.003043 0.292089 O\n0.997308 0.997308 0.797310 O\n0.342724 0.825462 0.589090 O\n0.963279 0.524650 0.353462 O\n0.524650 0.963279 0.353462 O\n0.168874 0.168874 0.090058 O\n0.826764 0.826764 0.592995 O\n0.487461 0.037266 0.855312 O\n0.037266 0.487461 0.855312 O\n0.340578 0.340578 0.609244 O\n0.654145 0.168937 0.091565 O\n0.480286 0.480286 0.852138 O\n0.168937 0.654145 0.091565 O\n",
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{
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"structure_string": "Sb2 W10 O30\n1.0\n3.858264 -10.430821 0.000000\n3.858264 10.430821 0.000000\n0.000000 0.000000 7.538349\nSb W O\n2 10 30\ndirect\n0.250000 0.750000 0.425737 Sb\n0.750000 0.250000 0.574263 Sb\n0.410305 0.589695 0.250457 W\n0.909802 0.090198 0.254268 W\n0.589695 0.410305 0.749543 W\n0.090198 0.909802 0.745732 W\n0.590198 0.409802 0.254268 W\n0.089695 0.910305 0.250457 W\n0.409802 0.590198 0.745732 W\n0.910305 0.089695 0.749543 W\n0.750000 0.250000 0.018188 W\n0.250000 0.750000 0.981812 W\n0.425330 0.574670 0.000224 O\n0.925330 0.074670 0.999776 O\n0.574670 0.425330 0.999776 O\n0.074670 0.925330 0.000224 O\n0.379114 0.620886 0.499047 O\n0.879114 0.120886 0.500953 O\n0.620886 0.379114 0.500953 O\n0.120886 0.879114 0.499047 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.310583 0.689417 0.202046 O\n0.816056 0.183944 0.181795 O\n0.689417 0.310583 0.797954 O\n0.183944 0.816056 0.818205 O\n0.683944 0.316056 0.181795 O\n0.189417 0.810583 0.202046 O\n0.316056 0.683944 0.818205 O\n0.810583 0.189417 0.797954 O\n0.657386 0.842395 0.253790 O\n0.157605 0.342614 0.253790 O\n0.842395 0.657386 0.746210 O\n0.342614 0.157605 0.746210 O\n0.842614 0.657605 0.253790 O\n0.342395 0.157386 0.253790 O\n0.657605 0.842614 0.746210 O\n0.157386 0.342395 0.746210 O\n0.499948 0.500052 0.304340 O\n0.000052 0.999948 0.304340 O\n0.500052 0.499948 0.695660 O\n0.999948 0.000052 0.695660 O\n",
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{
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"structure_string": "Sr14 Mg16 P24 O90\n1.0\n21.723749 5.921288 0.000000\n-21.723749 5.921288 0.000000\n0.000000 0.014004 7.306644\nSr Mg P O\n14 16 24 90\ndirect\n0.066667 0.510968 0.254269 Sr\n0.399266 0.177296 0.252949 Sr\n0.735626 0.846225 0.251605 Sr\n0.489032 0.933333 0.745731 Sr\n0.822704 0.600734 0.747051 Sr\n0.153775 0.264374 0.748395 Sr\n0.600734 0.822704 0.747051 Sr\n0.933333 0.489032 0.745731 Sr\n0.264374 0.153775 0.748395 Sr\n0.177296 0.399266 0.252949 Sr\n0.510968 0.066667 0.254269 Sr\n0.846225 0.735626 0.251605 Sr\n0.333402 0.666598 0.000000 Sr\n0.666598 0.333402 0.000000 Sr\n0.443878 0.556122 0.000000 Mg\n0.775740 0.224260 0.000000 Mg\n0.108944 0.891056 0.000000 Mg\n0.444828 0.555172 0.500000 Mg\n0.778210 0.221790 0.500000 Mg\n0.110390 0.889610 0.500000 Mg\n0.224260 0.775740 0.000000 Mg\n0.556122 0.443878 0.000000 Mg\n0.891056 0.108944 0.000000 Mg\n0.221790 0.778210 0.500000 Mg\n0.555172 0.444828 0.500000 Mg\n0.889610 0.110390 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333380 0.666620 0.500000 Mg\n0.666620 0.333380 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.644098 0.977415 0.031056 P\n0.977415 0.644098 0.031056 P\n0.300111 0.300111 0.033044 P\n0.022585 0.355902 0.968944 P\n0.355902 0.022585 0.968944 P\n0.699889 0.699889 0.966956 P\n0.633994 0.966977 0.464533 P\n0.966977 0.633994 0.464533 P\n0.299704 0.299704 0.466449 P\n0.033023 0.366006 0.535467 P\n0.366006 0.033023 0.535467 P\n0.700296 0.700296 0.533551 P\n0.339655 0.801553 0.259392 P\n0.673008 0.468552 0.258885 P\n0.007410 0.133938 0.250133 P\n0.198447 0.660345 0.740608 P\n0.531448 0.326992 0.741115 P\n0.866062 0.992590 0.749867 P\n0.326992 0.531448 0.741115 P\n0.660345 0.198447 0.740608 P\n0.992590 0.866062 0.749867 P\n0.468552 0.673008 0.258885 P\n0.801553 0.339655 0.259392 P\n0.133938 0.007410 0.250133 P\n0.305030 0.705337 0.281479 O\n0.638045 0.372048 0.281534 O\n0.976499 0.039544 0.249888 O\n0.294663 0.694970 0.718521 O\n0.627952 0.361955 0.718466 O\n0.960456 0.023501 0.750112 O\n0.361955 0.627952 0.718466 O\n0.694970 0.294663 0.718521 O\n0.023501 0.960456 0.750112 O\n0.372048 0.638045 0.281534 O\n0.705337 0.305030 0.281479 O\n0.039544 0.976499 0.249888 O\n0.617421 0.950694 0.246791 O\n0.950694 0.617421 0.246791 O\n0.284177 0.284177 0.249784 O\n0.049306 0.382579 0.753209 O\n0.382579 0.049306 0.753209 O\n0.715823 0.715823 0.750216 O\n0.931540 0.324452 0.016405 O\n0.264414 0.990423 0.016296 O\n0.607090 0.665774 0.021436 O\n0.675548 0.068460 0.983595 O\n0.009577 0.735586 0.983704 O\n0.334226 0.392910 0.978564 O\n0.940249 0.331646 0.479563 O\n0.273041 0.998585 0.479971 O\n0.607501 0.665826 0.479011 O\n0.668354 0.059751 0.520437 O\n0.001415 0.726959 0.520029 O\n0.334174 0.392499 0.520989 O\n0.735586 0.009577 0.983704 O\n0.068460 0.675548 0.983595 O\n0.392910 0.334226 0.978564 O\n0.990423 0.264414 0.016296 O\n0.324452 0.931540 0.016405 O\n0.665774 0.607090 0.021436 O\n0.726959 0.001415 0.520029 O\n0.059751 0.668354 0.520437 O\n0.392499 0.334174 0.520989 O\n0.998585 0.273041 0.479971 O\n0.331646 0.940249 0.479563 O\n0.665826 0.607501 0.479011 O\n0.403318 0.553627 0.251971 O\n0.735987 0.220296 0.253350 O\n0.066960 0.887001 0.251322 O\n0.446373 0.596682 0.748029 O\n0.779704 0.264013 0.746650 O\n0.112999 0.933040 0.748678 O\n0.264013 0.779704 0.746650 O\n0.596682 0.446373 0.748029 O\n0.933040 0.112999 0.748678 O\n0.220296 0.735987 0.253350 O\n0.553627 0.403318 0.251971 O\n0.887001 0.066960 0.251322 O\n0.530368 0.863606 0.933374 O\n0.863606 0.530368 0.933374 O\n0.179825 0.179825 0.952934 O\n0.136394 0.469632 0.066626 O\n0.469632 0.136394 0.066626 O\n0.820175 0.820175 0.047066 O\n0.514015 0.847221 0.544053 O\n0.847221 0.514015 0.544053 O\n0.179464 0.179464 0.547390 O\n0.152779 0.485985 0.455947 O\n0.485985 0.152779 0.455947 O\n0.820536 0.820536 0.452610 O\n0.400616 0.868664 0.076975 O\n0.734158 0.535509 0.076772 O\n0.069929 0.208386 0.075194 O\n0.131336 0.599384 0.923025 O\n0.464491 0.265842 0.923228 O\n0.791614 0.930071 0.924806 O\n0.406458 0.883113 0.425333 O\n0.739665 0.549877 0.425317 O\n0.070198 0.208462 0.424488 O\n0.116887 0.593542 0.574667 O\n0.450123 0.260335 0.574683 O\n0.791538 0.929802 0.575512 O\n0.265842 0.464491 0.923228 O\n0.599384 0.131336 0.923025 O\n0.930071 0.791614 0.924806 O\n0.535509 0.734158 0.076772 O\n0.868664 0.400616 0.076975 O\n0.208386 0.069929 0.075194 O\n0.260335 0.450123 0.574683 O\n0.593542 0.116887 0.574667 O\n0.929802 0.791538 0.575512 O\n0.549877 0.739665 0.425317 O\n0.883113 0.406458 0.425333 O\n0.208462 0.070198 0.424488 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sr",
"density": 3.355871661029591,
"density_atomic": 0.07660614135789101,
"volume": 1879.744853970078,
"volume_molar": 7.861172294092677,
"formula_full": "Sr14 Mg16 P24 O90",
"formula_reduced": "Sr7Mg8(P4O15)3",
"formula_anonymous": "A7B8C12D45",
"energy": -1075.8963483,
"energy_per_atom": -7.47150241875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1014.0663483,
"band_gap": 5.1094,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1298129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.561000Z",
"spacegroup": 12
},
{
"id": "mp-1235838",
"created_at": "2022-09-04T14:40:27.895435Z",
"structure_string": "Li1 Tl6 C2 O6 F2\n1.0\n6.087252 -0.148537 -0.063709\n-0.113952 6.262747 -4.321339\n-0.108454 0.152148 9.160775\nLi Tl C O F\n1 6 2 6 2\ndirect\n0.765810 0.825334 0.441472 Li\n0.252424 0.643308 0.444271 Tl\n0.725361 0.009570 0.865020 Tl\n0.765652 0.322667 0.570593 Tl\n0.259932 0.037526 0.241365 Tl\n0.245910 0.238588 0.794890 Tl\n0.751594 0.678432 0.048198 Tl\n0.298786 0.647332 0.793481 C\n0.717459 0.385519 0.261679 C\n0.339839 0.663685 0.942330 O\n0.302897 0.814291 0.788434 O\n0.254557 0.460043 0.651499 O\n0.689824 0.392286 0.123879 O\n0.703715 0.203927 0.244831 O\n0.758749 0.559073 0.416313 O\n0.029971 0.958497 0.466192 F\n0.543769 0.901588 0.355553 F\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Li",
"Tl",
"C",
"O",
"F"
],
"chemical_system": "C-F-Li-O-Tl",
"density": 6.54511143747374,
"density_atomic": 0.048162608919767765,
"volume": 352.97091210984115,
"volume_molar": 12.503767746535601,
"formula_full": "Li1 Tl6 C2 O6 F2",
"formula_reduced": "LiTl6C2(O3F)2",
"formula_anonymous": "AB2C2D6E6",
"energy": -94.76404849,
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"updated_at": "2021-11-28T01:35:01.044000Z",
"spacegroup": 1
},
{
"id": "mp-1233232",
"created_at": "2022-09-04T14:40:26.260436Z",
"structure_string": "Mg1 V6 O5 F19\n1.0\n5.457625 -0.034709 0.002258\n-0.030974 5.414881 0.006320\n-2.665472 0.028168 15.365012\nMg V O F\n1 6 5 19\ndirect\n0.819042 0.742496 0.150531 Mg\n0.042941 0.982188 0.986200 V\n0.146440 0.470960 0.347762 V\n0.266543 0.030072 0.666036 V\n0.540481 0.448232 0.980229 V\n0.669529 0.001950 0.348700 V\n0.768450 0.480912 0.665429 V\n0.022865 0.212018 0.648103 O\n0.522605 0.295919 0.645487 O\n0.709199 0.196142 0.975892 O\n0.296755 0.823508 0.005470 O\n0.910764 0.252390 0.337156 O\n0.199712 0.289962 0.977928 F\n0.130619 0.738718 0.692420 F\n0.012465 0.017704 0.106161 F\n0.277215 0.455859 0.461153 F\n0.396544 0.085198 0.776718 F\n0.071079 0.564753 0.222204 F\n0.298250 0.934152 0.560294 F\n0.439605 0.582880 0.875302 F\n0.404449 0.237816 0.318466 F\n0.420145 0.741682 0.343575 F\n0.632489 0.769897 0.688738 F\n0.566932 0.494840 0.105830 F\n0.687261 0.042727 0.460469 F\n0.887673 0.422244 0.776740 F\n0.651133 0.935318 0.225963 F\n0.815476 0.571220 0.560201 F\n0.947163 0.926596 0.875077 F\n0.824477 0.696246 0.008955 F\n0.931220 0.755399 0.367528 F\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Mg",
"V",
"O",
"F"
],
"chemical_system": "F-Mg-O-V",
"density": 2.8191505632634204,
"density_atomic": 0.06826862917638006,
"volume": 454.0885084993847,
"volume_molar": 8.82124166348952,
"formula_full": "Mg1 V6 O5 F19",
"formula_reduced": "MgV6O5F19",
"formula_anonymous": "AB5C6D19",
"energy": -205.55199824,
"energy_per_atom": -6.630709620645161,
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"energy_uncorrected": -183.13899824,
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"total_magnetization": 3.000181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.811000Z",
"spacegroup": 1
}
]
}