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{
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{
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{
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"structure_string": "Li1 Nb13 O33\n1.0\n1.930935 11.432387 0.000000\n-1.930935 11.432387 0.000000\n0.000000 0.487224 15.692725\nLi Nb O\n1 13 33\ndirect\n0.500000 0.500000 0.500000 Li\n0.929438 0.929438 0.230119 Nb\n0.913446 0.913446 0.674697 Nb\n0.863888 0.863888 0.469624 Nb\n0.845112 0.845112 0.903891 Nb\n0.775825 0.775825 0.136793 Nb\n0.708466 0.708466 0.373958 Nb\n0.000000 0.000000 0.000000 Nb\n0.291534 0.291534 0.626042 Nb\n0.224175 0.224175 0.863207 Nb\n0.154888 0.154888 0.096109 Nb\n0.136112 0.136112 0.530376 Nb\n0.086554 0.086554 0.325303 Nb\n0.070562 0.070562 0.769881 Nb\n0.988092 0.988092 0.709300 O\n0.964210 0.964210 0.120650 O\n0.933485 0.933485 0.543541 O\n0.918332 0.918332 0.951460 O\n0.899779 0.899779 0.366474 O\n0.872913 0.872913 0.787330 O\n0.847004 0.847004 0.194674 O\n0.818711 0.818711 0.611275 O\n0.806223 0.806223 0.026988 O\n0.778174 0.778174 0.429797 O\n0.749777 0.749777 0.863058 O\n0.733198 0.733198 0.263884 O\n0.679675 0.679675 0.099192 O\n0.652595 0.652595 0.502847 O\n0.609395 0.609395 0.337273 O\n0.569940 0.569940 0.750308 O\n0.500000 0.500000 0.000000 O\n0.430060 0.430060 0.249692 O\n0.390605 0.390605 0.662727 O\n0.347405 0.347405 0.497153 O\n0.320325 0.320325 0.900808 O\n0.266802 0.266802 0.736116 O\n0.250223 0.250223 0.136942 O\n0.221826 0.221826 0.570203 O\n0.193777 0.193777 0.973012 O\n0.181289 0.181289 0.388725 O\n0.152996 0.152996 0.805326 O\n0.127087 0.127087 0.212670 O\n0.100221 0.100221 0.633526 O\n0.081668 0.081668 0.048540 O\n0.066515 0.066515 0.456459 O\n0.035790 0.035790 0.879350 O\n0.011908 0.011908 0.290700 O\n",
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{
"id": "mp-1283513",
"created_at": "2022-09-04T14:46:30.198551Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n-2.833352 2.834674 -4.312875\n2.834772 -2.832602 -4.312457\n-3.051851 -3.051156 -4.310277\nCr Cu O\n4 2 8\ndirect\n0.625038 0.875021 0.749965 Cr\n0.124985 0.374989 0.250019 Cr\n0.624969 0.375013 0.250034 Cr\n0.624944 0.375027 0.750000 Cr\n0.006122 0.993717 0.999991 Cu\n0.254530 0.745633 0.499972 Cu\n0.407072 0.158565 0.217135 O\n0.372975 0.626923 0.782979 O\n0.874345 0.125769 0.717314 O\n0.840058 0.593809 0.283117 O\n0.841466 0.592935 0.782864 O\n0.373102 0.627042 0.217035 O\n0.874260 0.125645 0.282666 O\n0.406134 0.159911 0.716911 O\n",
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"formula_full": "Cr4 Cu2 O8",
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{
"id": "mp-1214601",
"created_at": "2022-09-04T14:46:30.129189Z",
"structure_string": "Ba10 Re6 I2 O30\n1.0\n5.614842 -9.725192 0.000000\n5.614842 9.725192 0.000000\n0.000000 0.000000 7.992629\nBa Re I O\n10 6 2 30\ndirect\n0.272783 0.272783 0.769177 Ba\n0.000000 0.727217 0.769177 Ba\n0.727217 0.727217 0.269177 Ba\n0.000000 0.272783 0.269177 Ba\n0.727217 0.000000 0.769177 Ba\n0.272783 0.000000 0.269177 Ba\n0.666667 0.333333 0.529482 Ba\n0.333333 0.666667 0.029482 Ba\n0.666667 0.333333 0.029482 Ba\n0.333333 0.666667 0.529482 Ba\n0.608832 0.608832 0.825219 Re\n0.000000 0.391168 0.825219 Re\n0.391168 0.391168 0.325219 Re\n0.000000 0.608832 0.325219 Re\n0.391168 0.000000 0.825219 Re\n0.608832 0.000000 0.325219 Re\n0.000000 0.000000 0.003712 I\n0.000000 0.000000 0.503712 I\n0.700906 0.700906 0.647288 O\n0.000000 0.299094 0.647288 O\n0.299094 0.299094 0.147288 O\n0.000000 0.700906 0.147288 O\n0.299094 0.000000 0.647288 O\n0.700906 0.000000 0.147288 O\n0.869883 0.445984 0.785995 O\n0.576102 0.130117 0.785995 O\n0.130117 0.554016 0.285995 O\n0.576102 0.445984 0.285995 O\n0.554016 0.423898 0.785995 O\n0.423898 0.869883 0.285995 O\n0.554016 0.130117 0.285995 O\n0.423898 0.554016 0.785995 O\n0.445984 0.576102 0.285995 O\n0.445984 0.869883 0.785995 O\n0.869883 0.423898 0.285995 O\n0.130117 0.576102 0.785995 O\n0.869142 0.258955 0.964517 O\n0.389813 0.130858 0.964517 O\n0.130858 0.741045 0.464517 O\n0.389813 0.258955 0.464517 O\n0.741045 0.610187 0.964517 O\n0.610187 0.869142 0.464517 O\n0.741045 0.130858 0.464517 O\n0.610187 0.741045 0.964517 O\n0.258955 0.389813 0.464517 O\n0.258955 0.869142 0.964517 O\n0.869142 0.610187 0.464517 O\n0.130858 0.389813 0.964517 O\n",
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"formula_full": "Ba10 Re6 I2 O30",
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{
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"created_at": "2022-09-04T14:46:30.134204Z",
"structure_string": "Si4 S2 N4\n1.0\n6.679487 -0.020897 -1.412142\n-3.693350 5.995758 0.000000\n-1.187097 -0.731245 5.161402\nSi S N\n4 2 4\ndirect\n0.047858 0.185469 0.938479 Si\n0.047858 0.862389 0.938479 Si\n0.579276 0.950403 0.003946 Si\n0.579276 0.628872 0.003946 Si\n0.685466 0.342732 0.711613 S\n0.863831 0.931916 0.417896 S\n0.327992 0.921147 0.006209 N\n0.327992 0.406845 0.006209 N\n0.789526 0.191598 0.920611 N\n0.789526 0.597928 0.920611 N\n",
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"formula_full": "Si4 S2 N4",
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{
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"structure_string": "Ga1 Ge1 Pt6\n1.0\n-2.792330 2.792330 3.975085\n2.792330 -2.792330 3.975085\n2.792330 2.792330 -3.975085\nGa Ge Pt\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ge\n0.951653 0.951653 0.412859 Pt\n0.538793 0.538793 0.587141 Pt\n0.048347 0.461207 0.000000 Pt\n0.461207 0.048347 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
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{
"id": "mp-1174550",
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"structure_string": "Li5 Mn3 O8\n1.0\n1.473134 6.284993 0.000000\n-1.473134 6.284993 0.000000\n0.000000 6.109249 7.741767\nLi Mn O\n5 3 8\ndirect\n0.117913 0.117913 0.143465 Li\n0.882087 0.882087 0.856535 Li\n0.614712 0.614712 0.628577 Li\n0.385288 0.385288 0.371423 Li\n0.000000 0.000000 0.500000 Li\n0.257088 0.257088 0.740576 Mn\n0.742912 0.742912 0.259424 Mn\n0.500000 0.500000 0.000000 Mn\n0.066511 0.066511 0.814200 O\n0.803186 0.803186 0.585881 O\n0.579393 0.579393 0.301808 O\n0.312758 0.312758 0.083442 O\n0.196814 0.196814 0.414119 O\n0.933489 0.933489 0.185800 O\n0.687242 0.687242 0.916558 O\n0.420607 0.420607 0.698192 O\n",
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"volume": 143.35641889512684,
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"formula_full": "Li5 Mn3 O8",
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{
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"structure_string": "Al2 Bi6 Se4 Cl2 O16\n1.0\n6.992695 0.000000 0.000000\n0.000000 8.178109 0.000000\n0.000000 0.000000 9.553425\nAl Bi Se Cl O\n2 6 4 2 16\ndirect\n0.678653 0.500000 0.500000 Al\n0.321347 0.000000 0.000000 Al\n0.000000 0.250000 0.750000 Bi\n0.000000 0.250000 0.250000 Bi\n0.000000 0.750000 0.750000 Bi\n0.850311 0.000000 0.000000 Bi\n0.149689 0.500000 0.500000 Bi\n0.000000 0.750000 0.250000 Bi\n0.545817 0.000000 0.690372 Se\n0.454183 0.500000 0.809628 Se\n0.545817 0.000000 0.309628 Se\n0.454183 0.500000 0.190372 Se\n0.920899 0.500000 0.000000 Cl\n0.079101 0.000000 0.500000 Cl\n0.860074 0.500000 0.639853 O\n0.473929 0.500000 0.623347 O\n0.526071 0.000000 0.123347 O\n0.692048 0.165706 0.669652 O\n0.307952 0.334294 0.169652 O\n0.307952 0.665706 0.169652 O\n0.139926 0.000000 0.860147 O\n0.692048 0.834294 0.669652 O\n0.692048 0.834294 0.330348 O\n0.307952 0.665706 0.830348 O\n0.860074 0.500000 0.360147 O\n0.139926 0.000000 0.139853 O\n0.307952 0.334294 0.830348 O\n0.692048 0.165706 0.330348 O\n0.526071 0.000000 0.876653 O\n0.473929 0.500000 0.376653 O\n",
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{
"id": "mp-1205969",
"created_at": "2022-09-04T14:46:30.254432Z",
"structure_string": "Ce3 Mg3 Cu3\n1.0\n3.839251 -6.649779 0.000000\n3.839251 6.649779 0.000000\n0.000000 0.000000 4.166739\nCe Mg Cu\n3 3 3\ndirect\n0.579238 0.000000 0.000000 Ce\n0.000000 0.579238 0.000000 Ce\n0.420762 0.420762 0.000000 Ce\n0.238341 0.000000 0.500000 Mg\n0.000000 0.238341 0.500000 Mg\n0.761659 0.761659 0.500000 Mg\n0.333333 0.666667 0.500000 Cu\n0.666667 0.333333 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n",
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{
"id": "mp-771017",
"created_at": "2022-09-04T14:46:30.176436Z",
"structure_string": "Tb8 W4 O24\n1.0\n5.419278 0.000000 0.000000\n0.000000 7.733576 0.000000\n0.000000 2.878679 11.161240\nTb W O\n8 4 24\ndirect\n0.737863 0.000000 0.750000 Tb\n0.262137 0.000000 0.250000 Tb\n0.188668 0.796845 0.577626 Tb\n0.811332 0.796845 0.077626 Tb\n0.683433 0.500000 0.750000 Tb\n0.316567 0.500000 0.250000 Tb\n0.188668 0.203155 0.922374 Tb\n0.811332 0.203155 0.422374 Tb\n0.254120 0.721421 0.886300 W\n0.745880 0.721421 0.386300 W\n0.254120 0.278579 0.613700 W\n0.745880 0.278579 0.113700 W\n0.039078 0.937653 0.896045 O\n0.524372 0.851261 0.930668 O\n0.960922 0.937653 0.396045 O\n0.463178 0.785830 0.728866 O\n0.475628 0.851261 0.430668 O\n0.986409 0.709390 0.771423 O\n0.536822 0.785830 0.228866 O\n0.851749 0.634179 0.547505 O\n0.363464 0.490191 0.887847 O\n0.013591 0.709390 0.271423 O\n0.363464 0.509809 0.612153 O\n0.851749 0.365821 0.952495 O\n0.148251 0.634179 0.047505 O\n0.636536 0.490191 0.387847 O\n0.986409 0.290610 0.728577 O\n0.636536 0.509809 0.112153 O\n0.148251 0.365821 0.452495 O\n0.463178 0.214170 0.771134 O\n0.013591 0.290610 0.228577 O\n0.524372 0.148739 0.569332 O\n0.536822 0.214170 0.271134 O\n0.039078 0.062347 0.603955 O\n0.475628 0.148739 0.069332 O\n0.960922 0.062347 0.103955 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tb",
"W",
"O"
],
"chemical_system": "O-Tb-W",
"density": 8.486893188411536,
"density_atomic": 0.07696056828401611,
"volume": 467.77201367777343,
"volume_molar": 7.824969194322769,
"formula_full": "Tb8 W4 O24",
"formula_reduced": "Tb2WO6",
"formula_anonymous": "AB2C6",
"energy": -326.65538638,
"energy_per_atom": -9.073760732777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.41538638,
"band_gap": 3.3538,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.908000Z",
"spacegroup": 13
},
{
"id": "mp-1227839",
"created_at": "2022-09-04T14:46:30.190749Z",
"structure_string": "Ba1 La1 Fe1 O4\n1.0\n-2.004011 2.004011 6.499529\n2.004011 -2.004011 6.499529\n2.004011 2.004011 -6.499529\nBa La Fe O\n1 1 1 4\ndirect\n0.645210 0.645210 0.000000 Ba\n0.361502 0.361502 0.000000 La\n0.998752 0.998752 0.000000 Fe\n0.840556 0.840556 0.000000 O\n0.175535 0.175535 0.000000 O\n0.489222 0.989222 0.500000 O\n0.989222 0.489222 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ba",
"La",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-La-O",
"density": 6.299187357765392,
"density_atomic": 0.0670433891954612,
"volume": 104.40999603394,
"volume_molar": 8.982452755248978,
"formula_full": "Ba1 La1 Fe1 O4",
"formula_reduced": "BaLaFeO4",
"formula_anonymous": "ABCD4",
"energy": -54.9064846,
"energy_per_atom": -7.843783514285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.9024846,
"band_gap": 0.7285999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0011039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.973000Z",
"spacegroup": 107
}
]
}