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{
"id": "mp-754130",
"created_at": "2022-09-04T14:44:23.174985Z",
"structure_string": "Li1 Mn4 O8\n1.0\n-5.749518 0.000000 0.000000\n0.000000 3.067914 -5.293434\n-2.874759 -1.890648 -4.974229\nLi Mn O\n1 4 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.729033 0.768258 0.034908 O\n0.763590 0.724449 0.472819 O\n0.731605 0.273022 0.536791 O\n0.236058 0.768258 0.034908 O\n0.763942 0.231742 0.965092 O\n0.268395 0.726978 0.463209 O\n0.236410 0.275551 0.527181 O\n0.270967 0.231742 0.965092 O\n",
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"spacegroup": 166
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{
"id": "mp-754131",
"created_at": "2022-09-04T14:41:11.423857Z",
"structure_string": "Li2 Ni2 P2 H2 O10\n1.0\n5.149827 0.000000 0.000000\n-0.960770 5.341884 0.000000\n-2.185876 -2.451505 6.282293\nLi Ni P H O\n2 2 2 2 10\ndirect\n0.746080 0.391094 0.820772 Li\n0.253920 0.608906 0.179228 Li\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.676026 0.361997 0.237673 P\n0.323974 0.638003 0.762327 P\n0.349384 0.075120 0.344840 H\n0.650616 0.924880 0.655160 H\n0.851832 0.045809 0.728069 O\n0.711946 0.211763 0.394354 O\n0.310141 0.336918 0.656344 O\n0.363229 0.252594 0.066859 O\n0.886257 0.343144 0.121470 O\n0.113743 0.656856 0.878530 O\n0.636771 0.747406 0.933141 O\n0.689859 0.663082 0.343656 O\n0.288054 0.788237 0.605646 O\n0.148168 0.954191 0.271931 O\n",
"nsites": 18,
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"formula_full": "Li2 Ni2 P2 H2 O10",
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"spacegroup": 2
},
{
"id": "mp-754132",
"created_at": "2022-09-04T14:40:43.793193Z",
"structure_string": "Mn10 O6 F10\n1.0\n0.001720 3.720637 -5.246181\n3.235896 5.557976 -0.001670\n9.496013 -5.523366 0.022087\nMn O F\n10 6 10\ndirect\n0.979706 0.510220 0.469511 Mn\n0.979846 0.010148 0.969703 Mn\n0.885803 0.057067 0.324042 Mn\n0.381228 0.057068 0.324165 Mn\n0.381099 0.561763 0.324055 Mn\n0.369847 0.814963 0.554919 Mn\n0.371313 0.314309 0.057024 Mn\n0.885540 0.557223 0.823355 Mn\n0.380569 0.557241 0.823317 Mn\n0.380569 0.062223 0.823375 Mn\n0.130038 0.704679 0.425439 O\n0.130837 0.208478 0.922407 O\n0.590596 0.705104 0.425329 O\n0.582888 0.208872 0.922286 O\n0.130368 0.165300 0.425296 O\n0.131129 0.660593 0.922254 O\n0.124675 0.937651 0.186970 F\n0.121993 0.438962 0.682839 F\n0.617712 0.691198 0.926409 F\n0.617406 0.191346 0.425965 F\n0.610996 0.482974 0.705518 F\n0.612377 0.980250 0.205682 F\n0.188469 0.905529 0.705526 F\n0.185937 0.406701 0.205653 F\n0.611119 0.905712 0.705417 F\n0.612617 0.407086 0.205556 F\n",
"nsites": 26,
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"elements": [
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"density": 3.7457458038534504,
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"volume": 370.3266190256149,
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"formula_full": "Mn10 O6 F10",
"formula_reduced": "Mn5O3F5",
"formula_anonymous": "A3B5C5",
"energy": -204.60047875,
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"spacegroup": 160
},
{
"id": "mp-754133",
"created_at": "2022-09-04T14:40:37.663691Z",
"structure_string": "Li6 Cr6 B6 O18\n1.0\n-0.000003 -0.000029 6.293078\n8.250472 0.000404 -0.000004\n4.125587 7.145325 -0.000035\nLi Cr B O\n6 6 6 18\ndirect\n0.250009 0.269821 0.018752 Li\n0.749993 0.269823 0.018751 Li\n0.249998 0.711496 0.269743 Li\n0.750004 0.711493 0.269745 Li\n0.249992 0.018737 0.711459 Li\n0.750010 0.018737 0.711460 Li\n0.500039 0.392877 0.624469 Cr\n0.499990 0.624532 0.982704 Cr\n0.999987 0.982458 0.393012 Cr\n0.000039 0.392850 0.624530 Cr\n0.999980 0.624473 0.982707 Cr\n0.499980 0.982440 0.393006 Cr\n0.250005 0.666628 0.666623 B\n0.749996 0.666630 0.666621 B\n0.000002 0.000061 0.000030 B\n0.500001 0.000056 0.000024 B\n0.250007 0.333379 0.333306 B\n0.749992 0.333377 0.333305 B\n0.250035 0.472834 0.744339 O\n0.749969 0.472840 0.744330 O\n0.249987 0.782786 0.472728 O\n0.750000 0.782786 0.472722 O\n0.249980 0.744379 0.782688 O\n0.750023 0.744377 0.782692 O\n0.999996 0.113601 0.081005 O\n0.499998 0.113587 0.081007 O\n0.000009 0.081030 0.805558 O\n0.499995 0.081019 0.805547 O\n0.999999 0.805544 0.113559 O\n0.500001 0.805544 0.113564 O\n0.250009 0.139632 0.419176 O\n0.749971 0.139625 0.419183 O\n0.250029 0.441184 0.139671 O\n0.749978 0.441185 0.139672 O\n0.249973 0.419090 0.441157 O\n0.750023 0.419087 0.441153 O\n",
"nsites": 36,
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"elements": [
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"Cr",
"B",
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],
"chemical_system": "B-Cr-Li-O",
"density": 3.1622485279165393,
"density_atomic": 0.09704002126502771,
"volume": 370.98095745135674,
"volume_molar": 6.205832069587893,
"formula_full": "Li6 Cr6 B6 O18",
"formula_reduced": "LiCrBO3",
"formula_anonymous": "ABCD3",
"energy": -286.52886366,
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"updated_at": "2021-11-28T01:35:06.404000Z",
"spacegroup": 174
},
{
"id": "mp-754134",
"created_at": "2022-09-04T14:46:16.502202Z",
"structure_string": "Hf2 Zr2 O8\n1.0\n4.909868 0.000000 0.000000\n0.000000 5.865602 0.000000\n0.000000 2.259504 5.420565\nHf Zr O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.694307 0.147282 0.155231 O\n0.805693 0.147282 0.655231 O\n0.312719 0.346364 0.352781 O\n0.187281 0.346364 0.852781 O\n0.812719 0.653636 0.147219 O\n0.687281 0.653636 0.647219 O\n0.194307 0.852718 0.344769 O\n0.305693 0.852718 0.844769 O\n",
"nsites": 12,
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"elements": [
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"Zr",
"O"
],
"chemical_system": "Hf-O-Zr",
"density": 7.099429191933504,
"density_atomic": 0.07686953990976293,
"volume": 156.10864868043683,
"volume_molar": 7.8342354683914905,
"formula_full": "Hf2 Zr2 O8",
"formula_reduced": "HfZrO4",
"formula_anonymous": "ABC4",
"energy": -123.12663935,
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"updated_at": "2021-11-28T01:37:32.464000Z",
"spacegroup": 14
},
{
"id": "mp-754135",
"created_at": "2022-09-04T14:41:32.021598Z",
"structure_string": "Li6 Mn4 F18\n1.0\n5.298114 0.000000 0.000000\n-2.532483 4.688385 0.000000\n-0.838938 -1.080803 15.115496\nLi Mn F\n6 4 18\ndirect\n0.248622 0.978282 0.545807 Li\n0.386025 0.100256 0.754144 Li\n0.558216 0.232564 0.955182 Li\n0.469408 0.742531 0.042487 Li\n0.725440 0.040528 0.452246 Li\n0.594538 0.881266 0.253816 Li\n0.831179 0.831350 0.851577 Mn\n0.652076 0.690155 0.650556 Mn\n0.322888 0.320180 0.350208 Mn\n0.187103 0.154157 0.149739 Mn\n0.486880 0.469407 0.230754 F\n0.256881 0.975134 0.873175 F\n0.917661 0.665697 0.583973 F\n0.393320 0.289305 0.632577 F\n0.624716 0.619361 0.945903 F\n0.256093 0.944529 0.237184 F\n0.731649 0.484898 0.786470 F\n0.645590 0.335300 0.405647 F\n0.403992 0.061359 0.060633 F\n0.848893 0.153650 0.903938 F\n0.560639 0.899311 0.558168 F\n0.974041 0.231811 0.285933 F\n0.474750 0.741577 0.370809 F\n0.152906 0.409285 0.078691 F\n0.965699 0.996563 0.734620 F\n0.112299 0.112025 0.445086 F\n0.790807 0.884741 0.129926 F\n0.427490 0.754478 0.730750 F\n",
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"volume": 375.4628473227375,
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"formula_full": "Li6 Mn4 F18",
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},
{
"id": "mp-754136",
"created_at": "2022-09-04T14:42:04.411394Z",
"structure_string": "Cs1 Li7 Ni2 O6\n1.0\n1.858764 5.098694 0.000000\n-1.858764 5.098694 0.000000\n0.000000 0.613282 10.231694\nCs Li Ni O\n1 7 2 6\ndirect\n0.000000 0.000000 0.000000 Cs\n0.166414 0.166414 0.727217 Li\n0.730912 0.730912 0.894162 Li\n0.248691 0.248691 0.416544 Li\n0.751309 0.751309 0.583456 Li\n0.269088 0.269088 0.105838 Li\n0.833586 0.833586 0.272783 Li\n0.500000 0.500000 0.500000 Li\n0.582694 0.582694 0.257738 Ni\n0.417306 0.417306 0.742262 Ni\n0.600455 0.600455 0.735375 O\n0.671778 0.671778 0.412229 O\n0.704222 0.704222 0.114995 O\n0.295778 0.295778 0.885005 O\n0.328222 0.328222 0.587771 O\n0.399545 0.399545 0.264625 O\n",
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"elements": [
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],
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"density": 3.38102758041706,
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"volume": 193.93702974413742,
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"formula_full": "Cs1 Li7 Ni2 O6",
"formula_reduced": "CsLi7(NiO3)2",
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"spacegroup": 12
},
{
"id": "mp-754138",
"created_at": "2022-09-04T14:47:24.442198Z",
"structure_string": "Cs2 Dy2 O4\n1.0\n1.780858 -3.084536 0.000000\n1.780858 3.084536 0.000000\n0.000000 0.000000 13.749720\nCs Dy O\n2 2 4\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.333333 0.666667 0.417782 O\n0.333333 0.666667 0.082218 O\n0.666667 0.333333 0.582218 O\n0.666667 0.333333 0.917782 O\n",
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"formula_full": "Cs2 Dy2 O4",
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"formula_anonymous": "ABC2",
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"spacegroup": 194
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{
"id": "mp-754139",
"created_at": "2022-09-04T14:43:57.747983Z",
"structure_string": "Li2 Cr3 Te1 O8\n1.0\n5.366781 -3.009602 0.000000\n5.366781 3.009602 0.000000\n3.679046 0.000000 4.932004\nLi Cr Te O\n2 3 1 8\ndirect\n0.871582 0.871582 0.871582 Li\n0.128418 0.128418 0.128418 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Te\n0.734437 0.734437 0.734437 O\n0.741394 0.284585 0.741394 O\n0.284585 0.741394 0.741394 O\n0.741394 0.741394 0.284585 O\n0.258606 0.258606 0.715415 O\n0.715415 0.258606 0.258606 O\n0.258606 0.715415 0.258606 O\n0.265563 0.265563 0.265563 O\n",
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"formula_full": "Li2 Cr3 Te1 O8",
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"spacegroup": 166
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{
"id": "mp-754140",
"created_at": "2022-09-04T14:39:33.938819Z",
"structure_string": "Ca4 Se4 O12\n1.0\n5.460700 0.000000 0.000000\n0.000000 6.492132 0.000000\n0.000000 0.000000 8.446537\nCa Se O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.017778 0.025646 0.750000 Se\n0.482222 0.525646 0.750000 Se\n0.517778 0.474354 0.250000 Se\n0.982222 0.974354 0.250000 Se\n0.204918 0.427236 0.250000 O\n0.128905 0.170485 0.591864 O\n0.128905 0.170485 0.908136 O\n0.371095 0.670485 0.591864 O\n0.371095 0.670485 0.908136 O\n0.295082 0.927236 0.250000 O\n0.704918 0.072764 0.750000 O\n0.628905 0.329515 0.091864 O\n0.628905 0.329515 0.408136 O\n0.871095 0.829515 0.091864 O\n0.871095 0.829515 0.408136 O\n0.795082 0.572764 0.750000 O\n",
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"volume": 299.4431262051894,
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"formula_full": "Ca4 Se4 O12",
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{
"id": "mp-754141",
"created_at": "2022-09-04T14:46:32.944344Z",
"structure_string": "Ce6 Ta2 O14\n1.0\n3.756023 -5.519921 0.000000\n3.756023 5.519921 0.000000\n0.000000 0.000000 7.715672\nCe Ta O\n6 2 14\ndirect\n0.525987 0.069190 0.250000 Ce\n0.930810 0.474013 0.750000 Ce\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.069190 0.525987 0.250000 Ce\n0.474013 0.930810 0.750000 Ce\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.842163 0.103333 0.750000 O\n0.896667 0.157837 0.250000 O\n0.437119 0.181830 0.537493 O\n0.818170 0.562881 0.037493 O\n0.818170 0.562881 0.462507 O\n0.437119 0.181830 0.962507 O\n0.570185 0.570185 0.750000 O\n0.429815 0.429815 0.250000 O\n0.181830 0.437119 0.962507 O\n0.562881 0.818170 0.037493 O\n0.181830 0.437119 0.537493 O\n0.562881 0.818170 0.462507 O\n0.103333 0.842163 0.750000 O\n0.157837 0.896667 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ce",
"Ta",
"O"
],
"chemical_system": "Ce-O-Ta",
"density": 7.40425544575964,
"density_atomic": 0.06876347609444608,
"volume": 319.9372871985584,
"volume_molar": 8.75776080855575,
"formula_full": "Ce6 Ta2 O14",
"formula_reduced": "Ce3TaO7",
"formula_anonymous": "AB3C7",
"energy": -210.44892967,
"energy_per_atom": -9.565860439545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.83092967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0004452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.890000Z",
"spacegroup": 63
},
{
"id": "mp-754142",
"created_at": "2022-09-04T14:47:04.842311Z",
"structure_string": "Li4 Mn8 O10 F6\n1.0\n2.922781 5.441083 0.000000\n-2.922781 5.441083 0.000000\n0.000000 3.686056 10.370571\nLi Mn O F\n4 8 10 6\ndirect\n0.791777 0.291544 0.551926 Li\n0.684604 0.227424 0.939888 Li\n0.291544 0.791777 0.051926 Li\n0.227424 0.684604 0.439888 Li\n0.013279 0.498718 0.998400 Mn\n0.751698 0.748607 0.751269 Mn\n0.253753 0.740620 0.753559 Mn\n0.740620 0.253753 0.253559 Mn\n0.498718 0.013279 0.498400 Mn\n0.257580 0.252793 0.758230 Mn\n0.748607 0.751698 0.251269 Mn\n0.252793 0.257580 0.258230 Mn\n0.877275 0.381186 0.341448 O\n0.381186 0.877275 0.841448 O\n0.592101 0.093584 0.641532 O\n0.904830 0.405057 0.861371 O\n0.418697 0.358444 0.368736 O\n0.358444 0.418697 0.868736 O\n0.093584 0.592101 0.141532 O\n0.405057 0.904830 0.361371 O\n0.622764 0.119361 0.159967 O\n0.119361 0.622764 0.659967 O\n0.856979 0.897950 0.880174 F\n0.897950 0.856979 0.380174 F\n0.630078 0.620035 0.613850 F\n0.620035 0.630078 0.113850 F\n0.118619 0.090644 0.629649 F\n0.090644 0.118619 0.129649 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.731652040920367,
"density_atomic": 0.08488749936478258,
"volume": 329.84833113857053,
"volume_molar": 7.094260998455581,
"formula_full": "Li4 Mn8 O10 F6",
"formula_reduced": "Li2Mn4O5F3",
"formula_anonymous": "A2B3C4D5",
"energy": -208.41108606,
"energy_per_atom": -7.443253073571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.42508606,
"band_gap": 0.254,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.999897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.006000Z",
"spacegroup": 9
}
]
}