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{
"id": "mp-1096360",
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{
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{
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"structure_string": "Li6 Cr2 P4 O16\n1.0\n8.216603 0.000146 0.014378\n0.000089 5.409778 0.000472\n-0.067339 0.000532 6.251065\nLi Cr P O\n6 2 4 16\ndirect\n0.077544 0.750033 0.271513 Li\n0.248231 0.249994 0.503201 Li\n0.424144 0.750020 0.723873 Li\n0.575839 0.249984 0.276126 Li\n0.751763 0.749966 0.496788 Li\n0.922461 0.249994 0.728489 Li\n0.250366 0.249953 0.000602 Cr\n0.749598 0.750049 0.999519 Cr\n0.100471 0.750010 0.765010 P\n0.400070 0.749994 0.232123 P\n0.599942 0.250012 0.767868 P\n0.899567 0.249995 0.234958 P\n0.991951 0.749996 0.966890 O\n0.001238 0.249747 0.437820 O\n0.218211 0.518537 0.771451 O\n0.218212 0.981474 0.771463 O\n0.281964 0.518764 0.228346 O\n0.281981 0.981244 0.228308 O\n0.503978 0.750013 0.433046 O\n0.493028 0.250000 0.971339 O\n0.506972 0.750005 0.028686 O\n0.496012 0.250004 0.566952 O\n0.718033 0.018754 0.771662 O\n0.718033 0.481254 0.771668 O\n0.781797 0.018532 0.228480 O\n0.781778 0.481477 0.228560 O\n0.998728 0.750186 0.562178 O\n0.008085 0.250011 0.033080 O\n",
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"formula_full": "Li6 Cr2 P4 O16",
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{
"id": "mp-1100452",
"created_at": "2022-09-04T14:39:06.697327Z",
"structure_string": "Mg6 Si6\n1.0\n2.272683 4.963296 0.000000\n-2.272683 4.963296 0.000000\n0.000000 1.203176 9.692496\nMg Si\n6 6\ndirect\n0.090108 0.090108 0.874229 Mg\n0.909892 0.909892 0.125771 Mg\n0.442683 0.442683 0.355578 Mg\n0.557317 0.557317 0.644422 Mg\n0.206550 0.206550 0.165720 Mg\n0.793450 0.793450 0.834280 Mg\n0.258596 0.258596 0.634501 Si\n0.117633 0.117633 0.450033 Si\n0.414318 0.414318 0.915321 Si\n0.585682 0.585682 0.084679 Si\n0.741404 0.741404 0.365499 Si\n0.882367 0.882367 0.549967 Si\n",
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"formula_full": "Mg6 Si6",
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{
"id": "mp-552185",
"created_at": "2022-09-04T14:39:06.697596Z",
"structure_string": "Ag2 N2 O6\n1.0\n5.928524 -2.619199 0.000000\n5.928524 2.619199 0.000000\n4.771372 0.000000 4.386526\nAg N O\n2 2 6\ndirect\n0.999109 0.999109 0.999109 Ag\n0.499109 0.499109 0.499109 Ag\n0.222373 0.222373 0.222373 N\n0.722373 0.722373 0.722373 N\n0.988580 0.663248 0.513598 O\n0.163248 0.488580 0.013598 O\n0.663248 0.513598 0.988580 O\n0.513598 0.988580 0.663248 O\n0.013598 0.163248 0.488580 O\n0.488580 0.013598 0.163248 O\n",
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"volume": 136.22781224763224,
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"formula_full": "Ag2 N2 O6",
"formula_reduced": "AgNO3",
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"spacegroup": 161
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{
"id": "mp-1183874",
"created_at": "2022-09-04T14:39:06.700144Z",
"structure_string": "Ce6 Sc2\n1.0\n3.409336 -5.905142 0.000000\n3.409336 5.905142 0.000000\n0.000000 0.000000 5.598210\nCe Sc\n6 2\ndirect\n0.172686 0.345371 0.250000 Ce\n0.654629 0.827314 0.250000 Ce\n0.172686 0.827314 0.250000 Ce\n0.827314 0.654629 0.750000 Ce\n0.345371 0.172686 0.750000 Ce\n0.827314 0.172686 0.750000 Ce\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n",
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"density": 6.855457863179396,
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"volume": 225.41319314869796,
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"formula_full": "Ce6 Sc2",
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{
"id": "mp-1112198",
"created_at": "2022-09-04T14:39:06.849763Z",
"structure_string": "K2 Hg1 Rh1 F6\n1.0\n0.000000 4.473637 4.473637\n4.473637 0.000000 4.473637\n4.473637 4.473637 0.000000\nK Hg Rh F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Rh\n0.771155 0.228845 0.228845 F\n0.228845 0.228845 0.771155 F\n0.228845 0.771155 0.771155 F\n0.228845 0.771155 0.228845 F\n0.771155 0.228845 0.771155 F\n0.771155 0.771155 0.228845 F\n",
"nsites": 10,
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"volume": 179.06562406478338,
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"formula_full": "K2 Hg1 Rh1 F6",
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{
"id": "mp-1096440",
"created_at": "2022-09-04T14:39:07.663467Z",
"structure_string": "Tl2 Cd1 Bi1\n1.0\n-5.787172 6.381009 9.008951\n5.787172 -6.381009 9.008951\n5.787172 6.381009 -9.008951\nTl Cd Bi\n2 1 1\ndirect\n0.000000 0.256881 0.256881 Tl\n0.000000 0.743119 0.743119 Tl\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Bi\n",
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"formula_full": "Tl2 Cd1 Bi1",
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{
"id": "mp-756673",
"created_at": "2022-09-04T14:39:06.715939Z",
"structure_string": "Li9 Cr5 Si2 O16\n1.0\n11.549264 0.000000 0.000000\n0.000000 5.050630 0.000000\n0.000000 1.673960 4.784219\nLi Cr Si O\n9 5 2 16\ndirect\n0.382515 0.000000 0.000000 Li\n0.123920 0.000000 0.000000 Li\n0.257387 0.500000 0.000000 Li\n0.876080 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.617485 0.000000 0.000000 Li\n0.742613 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.259267 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.129932 0.500000 0.500000 Cr\n0.740733 0.000000 0.500000 Cr\n0.870068 0.500000 0.500000 Cr\n0.382984 0.500000 0.500000 Si\n0.617016 0.500000 0.500000 Si\n0.374588 0.722292 0.712294 O\n0.127740 0.758922 0.728437 O\n0.265167 0.730331 0.281363 O\n0.000000 0.739051 0.272397 O\n0.265167 0.269669 0.718637 O\n0.872260 0.758922 0.728437 O\n0.374588 0.277708 0.287706 O\n0.000000 0.260949 0.727603 O\n0.625412 0.722292 0.712294 O\n0.734833 0.730331 0.281363 O\n0.127740 0.241078 0.271563 O\n0.872260 0.241078 0.271563 O\n0.734833 0.269669 0.718637 O\n0.500000 0.706550 0.285952 O\n0.625412 0.277708 0.287706 O\n0.500000 0.293450 0.714048 O\n",
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{
"id": "mp-1073493",
"created_at": "2022-09-04T14:39:06.717315Z",
"structure_string": "Mg8 Si16\n1.0\n6.223385 0.000000 0.000000\n-0.090206 6.861777 0.000000\n-0.271809 -0.050732 10.259640\nMg Si\n8 16\ndirect\n0.681324 0.891020 0.130395 Mg\n0.434025 0.130884 0.625854 Mg\n0.725386 0.453633 0.353299 Mg\n0.112601 0.327484 0.897888 Mg\n0.266542 0.529308 0.406677 Mg\n0.628341 0.444791 0.863494 Mg\n0.184676 0.976449 0.116027 Mg\n0.942573 0.242700 0.608828 Mg\n0.905397 0.273576 0.134911 Si\n0.621341 0.511754 0.604986 Si\n0.944156 0.819446 0.357345 Si\n0.299645 0.731162 0.883567 Si\n0.038746 0.161485 0.347556 Si\n0.439334 0.071519 0.904950 Si\n0.018699 0.609823 0.166962 Si\n0.761820 0.838695 0.637141 Si\n0.560590 0.841066 0.416319 Si\n0.927908 0.723465 0.935048 Si\n0.520425 0.271362 0.111245 Si\n0.256901 0.533404 0.677661 Si\n0.390784 0.600259 0.109169 Si\n0.132873 0.837826 0.575817 Si\n0.425702 0.153441 0.328019 Si\n0.799842 0.025288 0.837592 Si\n",
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{
"id": "mp-1661499",
"created_at": "2022-09-04T14:39:06.723135Z",
"structure_string": "Li8 Co6 Sb10 O32\n1.0\n-3.093937 5.361230 -0.000210\n-9.341986 -5.395938 -0.002895\n3.126311 5.379447 10.438607\nLi Co Sb O\n8 6 10 32\ndirect\n0.552833 0.785242 0.894526 Li\n0.047163 0.295720 0.905767 Li\n0.506698 0.491372 0.987021 Li\n0.009382 0.016009 0.981328 Li\n0.748554 0.246516 0.502952 Li\n0.246733 0.753670 0.506412 Li\n0.303937 0.375663 0.392243 Li\n0.828365 0.848503 0.342902 Li\n0.892971 0.282931 0.213853 Co\n0.397315 0.771997 0.204835 Co\n0.388016 0.437968 0.716229 Co\n0.882718 0.941759 0.727042 Co\n0.895737 0.437980 0.716038 Co\n0.390517 0.941703 0.726968 Co\n0.739447 0.579119 0.520718 Sb\n0.238089 0.078875 0.523913 Sb\n0.139675 0.686248 0.720834 Sb\n0.633917 0.192966 0.732463 Sb\n0.014361 0.640474 0.971259 Sb\n0.507293 0.153408 0.985973 Sb\n0.141265 0.520538 0.213297 Sb\n0.643227 0.025885 0.205043 Sb\n0.646161 0.520818 0.213205 Sb\n0.151785 0.025903 0.204845 Sb\n0.845347 0.650443 0.310193 O\n0.346945 0.154945 0.305924 O\n0.947739 0.394224 0.104770 O\n0.452261 0.899096 0.095432 O\n0.342217 0.646980 0.316535 O\n0.845594 0.157004 0.309263 O\n0.094502 0.894654 0.812079 O\n0.593715 0.397610 0.812732 O\n0.452585 0.377624 0.095034 O\n0.953791 0.923952 0.092093 O\n0.698640 0.450926 0.601888 O\n0.193847 0.959515 0.611359 O\n0.194271 0.478843 0.612656 O\n0.681682 0.988145 0.636775 O\n0.076530 0.437407 0.843963 O\n0.568885 0.952341 0.862288 O\n0.958272 0.715523 0.613566 O\n0.457008 0.209621 0.616811 O\n0.427771 0.715488 0.613125 O\n0.926721 0.209391 0.616842 O\n0.083061 0.419265 0.314796 O\n0.591411 0.916807 0.299212 O\n0.602139 0.419480 0.314618 O\n0.108331 0.916264 0.298350 O\n0.302684 0.664053 0.838696 O\n0.784792 0.179351 0.864366 O\n0.858992 0.664307 0.838830 O\n0.351383 0.179024 0.864517 O\n0.704685 0.131982 0.093197 O\n0.227920 0.609745 0.101376 O\n0.202083 0.132241 0.093301 O\n0.670790 0.610326 0.101438 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.095332510149663,
"density_atomic": 0.08034520663991573,
"volume": 696.9924198586731,
"volume_molar": 7.4953329661463375,
"formula_full": "Li8 Co6 Sb10 O32",
"formula_reduced": "Li4Co3Sb5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -361.75243145,
"energy_per_atom": -6.459864847321429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.94043145,
"band_gap": 0.8189000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0033533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.252000Z",
"spacegroup": 8
},
{
"id": "mp-755810",
"created_at": "2022-09-04T14:39:06.726537Z",
"structure_string": "Eu1 Zr4 O9\n1.0\n-1.791094 2.626238 9.536235\n1.791094 -2.626238 9.536235\n1.791094 2.626238 -9.536235\nEu Zr O\n1 4 9\ndirect\n0.465674 0.500000 0.965674 Eu\n0.721786 0.696369 0.025417 Zr\n0.915230 0.888400 0.026830 Zr\n0.329047 0.303631 0.025417 Zr\n0.138430 0.111600 0.026830 Zr\n0.671928 0.400881 0.271047 O\n0.569901 0.799718 0.770184 O\n0.870166 0.599119 0.271047 O\n0.068110 0.796872 0.271237 O\n0.970466 0.200282 0.770184 O\n0.155254 0.389963 0.765291 O\n0.375328 0.610037 0.765291 O\n0.474365 0.203128 0.271237 O\n0.132106 0.000000 0.132106 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Eu",
"Zr",
"O"
],
"chemical_system": "Eu-O-Zr",
"density": 6.115973833097019,
"density_atomic": 0.07802587354035385,
"volume": 179.42766116882245,
"volume_molar": 7.718133084258821,
"formula_full": "Eu1 Zr4 O9",
"formula_reduced": "EuZr4O9",
"formula_anonymous": "AB4C9",
"energy": -140.24226925,
"energy_per_atom": -10.01730494642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.05926925,
"band_gap": 0.2057000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0005536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.446000Z",
"spacegroup": 44
}
]
}