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{
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"results": [
{
"id": "mp-1176523",
"created_at": "2022-09-04T14:48:12.137415Z",
"structure_string": "Li4 V4 O8\n1.0\n0.000000 4.208152 4.208152\n4.208152 0.000000 4.208152\n4.208152 4.208152 0.000000\nLi V O\n4 4 8\ndirect\n0.125000 0.625000 0.625000 Li\n0.625000 0.125000 0.625000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.625000 0.125000 Li\n0.125000 0.125000 0.625000 V\n0.125000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.625000 0.125000 0.125000 V\n0.881070 0.881070 0.356789 O\n0.881070 0.356789 0.881070 O\n0.881070 0.881070 0.881070 O\n0.893211 0.368930 0.368930 O\n0.356789 0.881070 0.881070 O\n0.368930 0.368930 0.368930 O\n0.368930 0.893211 0.368930 O\n0.368930 0.368930 0.893211 O\n",
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},
{
"id": "mp-1273561",
"created_at": "2022-09-04T14:48:13.621837Z",
"structure_string": "Li4 Ti4 Mn6 O20\n1.0\n4.227662 5.128226 -0.132343\n-6.043186 4.837517 -0.525199\n-1.283568 -3.144938 7.529855\nLi Ti Mn O\n4 4 6 20\ndirect\n0.570603 0.355040 0.390067 Li\n0.084634 0.832834 0.416566 Li\n0.429332 0.645111 0.609857 Li\n0.915326 0.167294 0.583468 Li\n0.414466 0.272395 0.687796 Ti\n0.910760 0.782722 0.673309 Ti\n0.585507 0.727639 0.312134 Ti\n0.089226 0.217325 0.326640 Ti\n0.744561 0.749866 0.993680 Mn\n0.793244 0.092940 0.905000 Mn\n0.717997 0.407086 0.114655 Mn\n0.255730 0.249986 0.006443 Mn\n0.281806 0.592853 0.885225 Mn\n0.206757 0.907060 0.095046 Mn\n0.062280 0.022422 0.873691 O\n0.543356 0.534428 0.848503 O\n0.937718 0.977535 0.126324 O\n0.456648 0.465527 0.151465 O\n0.548853 0.188063 0.939881 O\n0.034454 0.693077 0.923597 O\n0.451181 0.811916 0.060124 O\n0.965576 0.306889 0.076408 O\n0.198700 0.094018 0.520622 O\n0.675318 0.611826 0.510794 O\n0.801263 0.906038 0.479331 O\n0.324634 0.388243 0.489169 O\n0.332712 0.140369 0.214050 O\n0.820864 0.656342 0.210647 O\n0.667373 0.859542 0.786050 O\n0.179226 0.343565 0.789445 O\n0.684750 0.194653 0.698823 O\n0.151248 0.712842 0.646638 O\n0.315208 0.805312 0.301176 O\n0.848690 0.287239 0.353374 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 3.791842433237211,
"density_atomic": 0.089358559917481,
"volume": 380.48956956555276,
"volume_molar": 6.739299251869325,
"formula_full": "Li4 Ti4 Mn6 O20",
"formula_reduced": "Li2Ti2Mn3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -279.6861917,
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"updated_at": "2021-11-28T01:40:03.563000Z",
"spacegroup": 2
},
{
"id": "mp-1112836",
"created_at": "2022-09-04T14:48:13.644710Z",
"structure_string": "Cs2 Li1 Mo1 I6\n1.0\n0.000000 5.886867 5.886867\n5.886867 0.000000 5.886867\n5.886867 5.886867 0.000000\nCs Li Mo I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.759358 0.240642 0.240642 I\n0.240642 0.240642 0.759358 I\n0.240642 0.759358 0.759358 I\n0.240642 0.759358 0.240642 I\n0.759358 0.240642 0.759358 I\n0.759358 0.759358 0.240642 I\n",
"nsites": 10,
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"elements": [
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"density": 4.599286885512644,
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"volume": 408.02114272914406,
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"formula_full": "Cs2 Li1 Mo1 I6",
"formula_reduced": "Cs2LiMoI6",
"formula_anonymous": "ABC2D6",
"energy": -35.04424783,
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"spacegroup": 225
},
{
"id": "mp-1396010",
"created_at": "2022-09-04T14:48:12.959930Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n1.473246 7.605346 0.000000\n-1.473246 7.605346 0.000000\n0.000000 5.329162 7.575650\nZn Fe O\n2 4 8\ndirect\n0.688603 0.688603 0.833329 Zn\n0.311397 0.311397 0.166671 Zn\n0.396236 0.396236 0.795983 Fe\n0.851524 0.851524 0.479349 Fe\n0.148476 0.148476 0.520651 Fe\n0.603764 0.603764 0.204017 Fe\n0.142340 0.142340 0.302936 O\n0.550482 0.550482 0.652439 O\n0.449518 0.449518 0.347561 O\n0.857660 0.857660 0.697064 O\n0.859128 0.859128 0.979710 O\n0.224606 0.224606 0.642131 O\n0.140872 0.140872 0.020290 O\n0.775394 0.775394 0.357869 O\n",
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"elements": [
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"chemical_system": "Fe-O-Zn",
"density": 4.71656728377518,
"density_atomic": 0.0824677016088345,
"volume": 169.76343134195247,
"volume_molar": 7.302423424584524,
"formula_full": "Zn2 Fe4 O8",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -98.54770651,
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"updated_at": "2021-11-28T01:38:31.729000Z",
"spacegroup": 12
},
{
"id": "mp-759836",
"created_at": "2022-09-04T14:48:13.677589Z",
"structure_string": "Li2 V2 O1 F5\n1.0\n5.326762 -0.011442 0.019612\n-2.647481 1.483450 4.738528\n2.673392 -4.462114 0.015595\nLi V O F\n2 2 1 5\ndirect\n0.344927 0.112618 0.369099 Li\n0.891952 0.581806 0.850818 Li\n0.146657 0.446383 0.169813 V\n0.664723 0.970135 0.641450 V\n0.042491 0.247752 0.428706 O\n0.557038 0.712315 0.236336 F\n0.260607 0.728642 0.938577 F\n0.752363 0.240807 0.062426 F\n0.398877 0.222087 0.756675 F\n0.940364 0.737456 0.546099 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.339286396048086,
"density_atomic": 0.08868394145859206,
"volume": 112.75998603049413,
"volume_molar": 6.790565079712693,
"formula_full": "Li2 V2 O1 F5",
"formula_reduced": "Li2V2OF5",
"formula_anonymous": "AB2C2D5",
"energy": -66.0061472,
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"updated_at": "2021-11-28T01:38:48.612000Z",
"spacegroup": 1
},
{
"id": "mp-1177488",
"created_at": "2022-09-04T14:48:12.965334Z",
"structure_string": "Li6 V6 Sb2 O16\n1.0\n5.270533 -1.628017 2.615075\n5.272852 1.586870 -2.644211\n-3.427050 8.533872 5.211515\nLi V Sb O\n6 6 2 16\ndirect\n0.750278 0.749736 0.750012 Li\n0.250261 0.249717 0.249990 Li\n0.500249 0.999662 0.999929 Li\n0.000208 0.499618 0.499958 Li\n0.000335 0.499743 0.000066 Li\n0.500363 0.999790 0.500039 Li\n0.501031 0.498976 0.000017 V\n0.748579 0.250579 0.750384 V\n0.749484 0.251388 0.249609 V\n0.001304 0.998703 0.500016 V\n0.248524 0.750544 0.250415 V\n0.249481 0.751464 0.749571 V\n0.500710 0.499274 0.499973 Sb\n0.000375 0.999559 0.999948 Sb\n0.889035 0.890970 0.639443 O\n0.389081 0.390905 0.139441 O\n0.109460 0.110615 0.360622 O\n0.609470 0.610629 0.860618 O\n0.385475 0.385725 0.619397 O\n0.885165 0.885953 0.119397 O\n0.614505 0.614356 0.380571 O\n0.114269 0.114725 0.880619 O\n0.124034 0.657171 0.879943 O\n0.624156 0.156936 0.379955 O\n0.656143 0.122908 0.880412 O\n0.156312 0.622889 0.380471 O\n0.877576 0.343158 0.119581 O\n0.377692 0.843071 0.619627 O\n0.343081 0.875631 0.120002 O\n0.843358 0.375599 0.619972 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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],
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"density": 4.33466385071094,
"density_atomic": 0.09247917832817033,
"volume": 324.39734589274155,
"volume_molar": 6.511888263788326,
"formula_full": "Li6 V6 Sb2 O16",
"formula_reduced": "Li3V3SbO8",
"formula_anonymous": "AB3C3D8",
"energy": -222.36739004,
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"updated_at": "2021-11-28T01:38:34.614000Z",
"spacegroup": 12
},
{
"id": "mp-1045634",
"created_at": "2022-09-04T14:48:12.965773Z",
"structure_string": "Zn1 Fe4 O8\n1.0\n1.495267 7.196107 0.000000\n-1.495267 7.196107 0.000000\n0.000000 6.151882 7.307679\nZn Fe O\n1 4 8\ndirect\n0.670257 0.670257 0.797441 Zn\n0.372301 0.372301 0.433177 Fe\n0.864793 0.864793 0.788850 Fe\n0.161827 0.161827 0.158985 Fe\n0.648622 0.648622 0.507085 Fe\n0.147925 0.147925 0.380773 O\n0.549144 0.549144 0.238498 O\n0.469527 0.469527 0.715735 O\n0.867960 0.867960 0.576410 O\n0.833496 0.833496 0.348812 O\n0.213962 0.213962 0.896605 O\n0.165603 0.165603 0.652772 O\n0.779345 0.779345 0.050401 O\n",
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"volume": 157.26273298946546,
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"formula_full": "Zn1 Fe4 O8",
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"formula_anonymous": "AB4C8",
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{
"id": "mp-763922",
"created_at": "2022-09-04T14:48:12.977746Z",
"structure_string": "Li2 Fe1 Co3 O8\n1.0\n2.884785 5.054264 0.000000\n-2.884785 5.054264 0.000000\n0.000000 3.407121 4.903749\nLi Fe Co O\n2 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.725055 0.229748 0.786702 O\n0.256100 0.256100 0.201540 O\n0.229748 0.725055 0.786702 O\n0.244552 0.244552 0.798907 O\n0.755448 0.755448 0.201093 O\n0.770252 0.274945 0.213298 O\n0.743900 0.743900 0.798460 O\n0.274945 0.770252 0.213298 O\n",
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"elements": [
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],
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"volume": 142.99788106412137,
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"formula_full": "Li2 Fe1 Co3 O8",
"formula_reduced": "Li2FeCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -93.82114326,
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{
"id": "mp-1096377",
"created_at": "2022-09-04T14:48:15.304919Z",
"structure_string": "Ti2 Ga1 Tc1\n1.0\n-4.799076 5.408724 7.709321\n4.799076 -5.408724 7.709321\n4.799076 5.408724 -7.709321\nTi Ga Tc\n2 1 1\ndirect\n0.000000 0.280471 0.280471 Ti\n0.000000 0.719529 0.719529 Ti\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Tc\n",
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"elements": [
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"density": 0.5465504685815642,
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"volume": 800.4396044241043,
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"formula_full": "Ti2 Ga1 Tc1",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
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{
"id": "mp-753645",
"created_at": "2022-09-04T14:48:13.033434Z",
"structure_string": "Li4 Mn3 Fe2 O10\n1.0\n5.148286 0.000000 0.000000\n0.753635 5.166078 0.000000\n2.501068 2.173130 7.124302\nLi Mn Fe O\n4 3 2 10\ndirect\n0.508478 0.774390 0.433715 Li\n0.972375 0.497281 0.512459 Li\n0.499264 0.397818 0.220854 Li\n0.489757 0.205001 0.593778 Li\n0.504133 0.002702 0.995256 Mn\n0.996372 0.309672 0.896149 Mn\n0.010212 0.696885 0.101476 Mn\n0.008388 0.887867 0.683962 Fe\n0.997587 0.112423 0.310063 Fe\n0.228630 0.975001 0.863303 O\n0.790256 0.645017 0.951479 O\n0.772917 0.877208 0.533544 O\n0.253332 0.776540 0.221106 O\n0.205027 0.537286 0.667322 O\n0.779427 0.460662 0.332640 O\n0.768384 0.205996 0.771552 O\n0.242668 0.130351 0.454412 O\n0.218327 0.329311 0.051135 O\n0.751191 0.073985 0.127752 O\n",
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"volume": 189.48112085640895,
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"energy": -139.18326486,
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{
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"created_at": "2022-09-04T14:48:11.523711Z",
"structure_string": "Sr1 P4 N2 O12\n1.0\n-3.806422 3.806422 5.140582\n3.806422 -3.806422 5.140582\n3.806422 3.806422 -5.140582\nSr P N O\n1 4 2 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.562019 0.999361 0.128446 P\n0.870915 0.433574 0.871554 P\n0.566426 0.437981 0.437341 P\n0.000639 0.129085 0.562659 P\n0.422054 0.922054 0.500000 N\n0.077946 0.577946 0.500000 N\n0.617640 0.260538 0.251452 O\n0.009086 0.366188 0.748548 O\n0.633812 0.382360 0.642898 O\n0.739462 0.990914 0.357102 O\n0.613887 0.912520 0.937697 O\n0.974823 0.676190 0.062303 O\n0.323810 0.386113 0.298633 O\n0.087480 0.025177 0.701367 O\n0.341676 0.898875 0.061629 O\n0.837246 0.280047 0.938371 O\n0.719953 0.658324 0.557199 O\n0.101125 0.162754 0.442801 O\n",
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"formula_full": "Sr1 P4 N2 O12",
"formula_reduced": "SrP4(NO6)2",
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"updated_at": "2021-11-28T01:38:32.616000Z",
"spacegroup": 82
},
{
"id": "mp-1179577",
"created_at": "2022-09-04T14:48:15.475540Z",
"structure_string": "Sc4 H20 S6 O34\n1.0\n6.359011 -0.021308 0.747812\n2.010403 11.645652 -0.047924\n1.549860 -0.447249 12.735366\nSc H S O\n4 20 6 34\ndirect\n0.350930 0.837497 0.222803 Sc\n0.000000 0.500000 0.000000 Sc\n0.649070 0.162503 0.777197 Sc\n0.000000 0.500000 0.500000 Sc\n0.553830 0.102607 0.026227 H\n0.862921 0.845930 0.546628 H\n0.791737 0.862110 0.162850 H\n0.651490 0.416077 0.324769 H\n0.761938 0.019037 0.720206 H\n0.328052 0.051292 0.907925 H\n0.275856 0.563573 0.248177 H\n0.724144 0.436427 0.751823 H\n0.721072 0.621159 0.926605 H\n0.428840 0.316184 0.463392 H\n0.180260 0.404877 0.118243 H\n0.671948 0.948708 0.092075 H\n0.278928 0.378841 0.073395 H\n0.571160 0.683816 0.536608 H\n0.137079 0.154070 0.453372 H\n0.348510 0.583923 0.675231 H\n0.238062 0.980963 0.279794 H\n0.208263 0.137890 0.837150 H\n0.446170 0.897393 0.973773 H\n0.819740 0.595123 0.881757 H\n0.178865 0.759073 0.011240 S\n0.196559 0.757914 0.497528 S\n0.608689 0.590179 0.242470 S\n0.803441 0.242086 0.502472 S\n0.821135 0.240927 0.988760 S\n0.391311 0.409821 0.757530 S\n0.396535 0.978166 0.007975 O\n0.012960 0.172856 0.420954 O\n0.021181 0.822300 0.960552 O\n0.140358 0.807890 0.128035 O\n0.188001 0.795005 0.390135 O\n0.142032 0.634770 0.021010 O\n0.627317 0.386135 0.790091 O\n0.379763 0.282488 0.743217 O\n0.810683 0.366786 0.491742 O\n0.285485 0.371708 0.469957 O\n0.648044 0.899383 0.155302 O\n0.768684 0.547332 0.137816 O\n0.372683 0.613865 0.209909 O\n0.933499 0.555950 0.353393 O\n0.465327 0.554624 0.710016 O\n0.410044 0.757950 0.957908 O\n0.857968 0.365230 0.978990 O\n0.231316 0.452668 0.862184 O\n0.714515 0.628292 0.530043 O\n0.848202 0.659305 0.415182 O\n0.589956 0.242050 0.042092 O\n0.622973 0.213867 0.462061 O\n0.066501 0.444050 0.646607 O\n0.978819 0.177701 0.039448 O\n0.151798 0.340695 0.584818 O\n0.811999 0.204995 0.609865 O\n0.620237 0.717512 0.256783 O\n0.534673 0.445376 0.289984 O\n0.859642 0.192110 0.871965 O\n0.603465 0.021834 0.992025 O\n0.189317 0.633214 0.508258 O\n0.377027 0.786133 0.537939 O\n0.351956 0.100617 0.844698 O\n0.987040 0.827144 0.579046 O\n",
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"nelements": 4,
"elements": [
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"H",
"S",
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],
"chemical_system": "H-O-S-Sc",
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"formula_full": "Sc4 H20 S6 O34",
"formula_reduced": "Sc2H10S3O17",
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"updated_at": "2021-11-28T01:38:39.681000Z",
"spacegroup": 2
}
]
}