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{
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"results": [
{
"id": "mp-1174594",
"created_at": "2022-09-04T14:44:06.451801Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.585751 -0.164666 -1.981407\n0.898125 5.914509 -2.724499\n-0.253769 -0.165505 7.721071\nLi Mn Co O\n8 2 4 14\ndirect\n0.215330 0.431414 0.141405 Li\n0.923248 0.850909 0.284905 Li\n0.644017 0.291517 0.424782 Li\n0.348069 0.712061 0.564729 Li\n0.070887 0.144516 0.712262 Li\n0.791008 0.570312 0.870958 Li\n0.501175 0.000904 0.001186 Li\n0.714104 0.432795 0.143639 Li\n0.001414 0.004187 0.002015 Mn\n0.137697 0.285639 0.426249 Mn\n0.442247 0.839955 0.278857 Co\n0.848137 0.706192 0.561924 Co\n0.574868 0.149910 0.721843 Co\n0.285707 0.571058 0.856843 Co\n0.895013 0.260348 0.926388 O\n0.598995 0.726048 0.081358 O\n0.293044 0.144413 0.210861 O\n0.034724 0.562142 0.374629 O\n0.734711 0.995004 0.505894 O\n0.433498 0.423698 0.637761 O\n0.173713 0.845658 0.800072 O\n0.539898 0.586349 0.369046 O\n0.256562 0.013838 0.488424 O\n0.968220 0.420846 0.625024 O\n0.709810 0.868358 0.799962 O\n0.392195 0.298374 0.911043 O\n0.117276 0.722077 0.061151 O\n0.854434 0.141478 0.216788 O\n",
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"O"
],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.11159347490009637,
"volume": 250.91072775596325,
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"formula_full": "Li8 Mn2 Co4 O14",
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"formula_anonymous": "AB2C4D7",
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"spacegroup": 1
},
{
"id": "mp-1217683",
"created_at": "2022-09-04T14:44:12.979075Z",
"structure_string": "Tb2 Al3 Pt1\n1.0\n4.678329 -2.775203 0.000000\n4.678329 2.775203 0.000000\n3.032068 0.000000 4.516092\nTb Al Pt\n2 3 1\ndirect\n0.625040 0.625040 0.625040 Tb\n0.374960 0.374960 0.374960 Tb\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
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"elements": [
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"density": 8.409477335023984,
"density_atomic": 0.051164997567384816,
"volume": 117.26766901724054,
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"formula_full": "Tb2 Al3 Pt1",
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"formula_anonymous": "AB2C3",
"energy": -31.3072971,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:31.262000Z",
"spacegroup": 166
},
{
"id": "mp-1234540",
"created_at": "2022-09-04T14:44:12.802702Z",
"structure_string": "Ca1 Yb4 Ti2 O10\n1.0\n0.316524 5.573262 -0.633028\n-5.281644 2.415338 0.298617\n-3.423904 -1.049930 8.114566\nCa Yb Ti O\n1 4 2 10\ndirect\n0.542828 0.248018 0.015150 Ca\n0.675661 0.747725 0.731609 Yb\n0.556417 0.655731 0.327451 Yb\n0.284714 0.409184 0.601703 Yb\n0.256512 0.264543 0.268609 Yb\n0.005906 0.003720 0.530246 Ti\n0.112558 0.955081 0.930122 Ti\n0.817040 0.867538 0.956581 O\n0.313413 0.828859 0.478423 O\n0.092772 0.655556 0.724102 O\n0.721151 0.309070 0.804912 O\n0.368945 0.579571 0.101370 O\n0.986013 0.360657 0.402136 O\n0.606205 0.199102 0.506247 O\n0.235173 0.027036 0.747413 O\n0.241964 0.086022 0.076391 O\n0.751476 0.962587 0.351107 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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"Yb",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti-Yb",
"density": 7.1106108906299825,
"density_atomic": 0.07368256546196258,
"volume": 230.71943672721292,
"volume_molar": 8.173087788465823,
"formula_full": "Ca1 Yb4 Ti2 O10",
"formula_reduced": "CaYb4Ti2O10",
"formula_anonymous": "AB2C4D10",
"energy": -129.16852694,
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"updated_at": "2021-11-28T01:36:35.283000Z",
"spacegroup": 1
},
{
"id": "mp-625731",
"created_at": "2022-09-04T14:44:06.015525Z",
"structure_string": "Mo2 H8 O10\n1.0\n4.051729 0.000000 0.000000\n-0.001445 6.393396 0.000000\n-0.017159 -1.014183 7.662338\nMo H O\n2 8 10\ndirect\n0.958401 0.001381 0.266155 Mo\n0.089542 0.975740 0.759170 Mo\n0.494899 0.547745 0.876854 H\n0.230274 0.605102 0.097913 H\n0.707871 0.577244 0.052776 H\n0.508390 0.400378 0.427944 H\n0.709637 0.576402 0.550754 H\n0.211373 0.611854 0.605121 H\n0.008518 0.551232 0.260758 H\n0.019863 0.418242 0.740590 H\n0.026746 0.970333 0.989347 O\n0.014671 0.942000 0.487721 O\n0.500242 0.515734 0.996699 O\n0.507925 0.548522 0.477549 O\n0.521802 0.977353 0.243313 O\n0.522295 0.957439 0.743993 O\n0.017173 0.274716 0.294661 O\n0.024589 0.655714 0.177462 O\n0.038599 0.652029 0.700292 O\n0.028539 0.260744 0.752626 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 3.011222986576825,
"density_atomic": 0.10076198053028736,
"volume": 198.48756341176062,
"volume_molar": 5.976600229875243,
"formula_full": "Mo2 H8 O10",
"formula_reduced": "MoH4O5",
"formula_anonymous": "AB4C5",
"energy": -127.70048255,
"energy_per_atom": -6.3850241275,
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"total_magnetization": 4.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.531000Z",
"spacegroup": 1
},
{
"id": "mp-1190275",
"created_at": "2022-09-04T14:44:06.107009Z",
"structure_string": "Ir4 C16\n1.0\n2.118997 -3.670210 0.000000\n2.118997 3.670210 0.000000\n0.000000 0.000000 13.819340\nIr C\n4 16\ndirect\n0.333333 0.666667 0.250000 Ir\n0.666667 0.333333 0.750000 Ir\n0.000000 0.000000 0.250000 Ir\n0.000000 0.000000 0.750000 Ir\n0.332109 0.332109 0.500000 C\n0.667891 0.000000 0.500000 C\n0.000000 0.667891 0.500000 C\n0.667891 0.667891 0.500000 C\n0.000000 0.332109 0.500000 C\n0.332109 0.000000 0.500000 C\n0.667891 0.667891 0.000000 C\n0.332109 0.000000 0.000000 C\n0.000000 0.332109 0.000000 C\n0.332109 0.332109 0.000000 C\n0.000000 0.667891 0.000000 C\n0.667891 0.000000 0.000000 C\n0.333333 0.666667 0.798612 C\n0.666667 0.333333 0.201388 C\n0.666667 0.333333 0.298612 C\n0.333333 0.666667 0.701388 C\n",
"nsites": 20,
"nelements": 2,
"elements": [
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"C"
],
"chemical_system": "C-Ir",
"density": 7.424233908084208,
"density_atomic": 0.0930446575854528,
"volume": 214.950546533334,
"volume_molar": 6.472312238313338,
"formula_full": "Ir4 C16",
"formula_reduced": "IrC4",
"formula_anonymous": "AB4",
"energy": -164.54708973000004,
"energy_per_atom": -8.227354486500001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:32.977000Z",
"spacegroup": 194
},
{
"id": "mp-767661",
"created_at": "2022-09-04T14:44:16.273386Z",
"structure_string": "Li8 V4 F20\n1.0\n5.351574 0.000000 0.000000\n0.000000 7.724483 0.000000\n0.000000 0.000000 10.091093\nLi V F\n8 4 20\ndirect\n0.815826 0.139310 0.502527 Li\n0.815826 0.139310 0.997473 Li\n0.315826 0.360690 0.002527 Li\n0.315826 0.360690 0.497473 Li\n0.684174 0.639310 0.502527 Li\n0.684174 0.639310 0.997473 Li\n0.184174 0.860690 0.002527 Li\n0.184174 0.860690 0.497473 Li\n0.290992 0.117966 0.250000 V\n0.790992 0.382034 0.750000 V\n0.209008 0.617966 0.250000 V\n0.709008 0.882034 0.750000 V\n0.056616 0.053978 0.114439 F\n0.056616 0.053978 0.385561 F\n0.622481 0.140502 0.750000 F\n0.512265 0.180414 0.100200 F\n0.512265 0.180414 0.399800 F\n0.012265 0.319586 0.600200 F\n0.012265 0.319586 0.899800 F\n0.122481 0.359498 0.250000 F\n0.556616 0.446022 0.614439 F\n0.556616 0.446022 0.885561 F\n0.443384 0.553978 0.114439 F\n0.443384 0.553978 0.385561 F\n0.877519 0.640502 0.750000 F\n0.987735 0.680414 0.100200 F\n0.987735 0.680414 0.399800 F\n0.487735 0.819586 0.600200 F\n0.487735 0.819586 0.899800 F\n0.377519 0.859498 0.250000 F\n0.943384 0.946022 0.614439 F\n0.943384 0.946022 0.885561 F\n",
"nsites": 32,
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"elements": [
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"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.544713329221053,
"density_atomic": 0.07671155968467173,
"volume": 417.14703926681,
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"formula_full": "Li8 V4 F20",
"formula_reduced": "Li2VF5",
"formula_anonymous": "AB2C5",
"energy": -191.12689537,
"energy_per_atom": -5.9727154803125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:28.993000Z",
"spacegroup": 62
},
{
"id": "mp-1030513",
"created_at": "2022-09-04T14:44:04.296102Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n1.643351 -2.846367 0.000000\n1.643351 2.846367 0.000000\n0.000000 0.000000 37.359014\nMo W Se S\n2 2 6 2\ndirect\n0.000000 0.000000 0.093918 Mo\n0.000000 0.000000 0.469641 Mo\n0.333333 0.666667 0.281787 W\n0.333333 0.666667 0.657552 W\n0.000000 0.000000 0.702960 Se\n0.333333 0.666667 0.048792 Se\n0.333333 0.666667 0.424527 Se\n0.333333 0.666667 0.139061 Se\n0.333333 0.666667 0.514784 Se\n0.000000 0.000000 0.612122 Se\n0.000000 0.000000 0.323060 S\n0.000000 0.000000 0.240545 S\n",
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"volume": 349.49955758277616,
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"formula_full": "Mo2 W2 Se6 S2",
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"formula_anonymous": "ABCD3",
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"spacegroup": 156
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{
"id": "mp-1094006",
"created_at": "2022-09-04T14:44:03.279013Z",
"structure_string": "Zn1 Ga2 S4\n1.0\n12.493788 -1.863826 0.000000\n12.493788 1.863826 0.000000\n12.215742 0.000000 3.216245\nZn Ga S\n1 2 4\ndirect\n0.231007 0.231007 0.231007 Zn\n0.998732 0.998732 0.998732 Ga\n0.764900 0.764900 0.764900 Ga\n0.880061 0.880061 0.880061 S\n0.123996 0.123996 0.123996 S\n0.301135 0.301135 0.301135 S\n0.704169 0.704169 0.704169 S\n",
"nsites": 7,
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"density": 3.6928755213667217,
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"volume": 149.78855040468292,
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"formula_full": "Zn1 Ga2 S4",
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"formula_anonymous": "AB2C4",
"energy": -29.98430673,
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"spacegroup": 160
},
{
"id": "mp-862748",
"created_at": "2022-09-04T14:44:13.456371Z",
"structure_string": "Sr2 Mn1 Zn2 As2 O2\n1.0\n0.000246 -4.199463 0.000161\n-4.199463 0.000246 0.000161\n2.099969 2.099969 -9.433642\nSr Mn Zn As O\n2 1 2 2 2\ndirect\n0.586523 0.586522 0.173043 Sr\n0.413479 0.413478 0.826956 Sr\n0.999995 0.000001 0.000004 Mn\n0.749993 0.250008 0.499999 Zn\n0.250008 0.749992 0.499999 Zn\n0.168627 0.168626 0.337435 As\n0.831374 0.831373 0.662564 As\n0.500002 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 9,
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"elements": [
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"Mn",
"Zn",
"As",
"O"
],
"chemical_system": "As-Mn-O-Sr-Zn",
"density": 5.418260490325081,
"density_atomic": 0.05409822486285811,
"volume": 166.3640539558457,
"volume_molar": 11.131863892514861,
"formula_full": "Sr2 Mn1 Zn2 As2 O2",
"formula_reduced": "Sr2MnZn2(AsO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -47.83336497,
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"updated_at": "2021-11-28T01:36:29.384000Z",
"spacegroup": 139
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{
"id": "mp-1207784",
"created_at": "2022-09-04T14:44:13.689069Z",
"structure_string": "Y10 Co4 Te4\n1.0\n1.969160 -7.550703 0.000000\n1.969160 7.550703 0.000000\n0.000000 0.000000 15.021069\nY Co Te\n10 4 4\ndirect\n0.960777 0.039223 0.124339 Y\n0.039223 0.960777 0.875661 Y\n0.039223 0.960777 0.624339 Y\n0.960777 0.039223 0.375661 Y\n0.742315 0.257685 0.628913 Y\n0.257685 0.742315 0.371087 Y\n0.257685 0.742315 0.128913 Y\n0.742315 0.257685 0.871087 Y\n0.604847 0.395153 0.250000 Y\n0.395153 0.604847 0.750000 Y\n0.409369 0.590631 0.250000 Co\n0.590631 0.409369 0.750000 Co\n0.820932 0.179068 0.250000 Co\n0.179068 0.820932 0.750000 Co\n0.616830 0.383170 0.038654 Te\n0.383170 0.616830 0.961346 Te\n0.383170 0.616830 0.538654 Te\n0.616830 0.383170 0.461346 Te\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
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"density": 6.078808050057713,
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"volume": 446.6828002206583,
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"formula_full": "Y10 Co4 Te4",
"formula_reduced": "Y5(CoTe)2",
"formula_anonymous": "A2B2C5",
"energy": -120.68887905,
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},
{
"id": "mp-37498",
"created_at": "2022-09-04T14:44:12.811050Z",
"structure_string": "Li10 N2 Cl4\n1.0\n3.659273 0.000000 0.000000\n0.000000 6.759009 0.000000\n0.000000 0.788558 9.215390\nLi N Cl\n10 2 4\ndirect\n0.500000 0.469133 0.729987 Li\n0.000000 0.039149 0.746786 Li\n0.000000 0.960851 0.253214 Li\n0.000000 0.372079 0.435934 Li\n0.000000 0.675214 0.107370 Li\n0.000000 0.324786 0.892630 Li\n0.500000 0.530867 0.270013 Li\n0.500000 0.786155 0.401782 Li\n0.000000 0.627921 0.564066 Li\n0.500000 0.213845 0.598218 Li\n0.000000 0.335716 0.666542 N\n0.000000 0.664284 0.333458 N\n0.500000 0.834160 0.660974 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.165840 0.339026 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-Li-N",
"density": 1.7429422003981563,
"density_atomic": 0.07019859616741737,
"volume": 227.92478587237602,
"volume_molar": 8.578719645101923,
"formula_full": "Li10 N2 Cl4",
"formula_reduced": "Li5NCl2",
"formula_anonymous": "AB2C5",
"energy": -63.48678225,
"energy_per_atom": -3.967923890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.30878225,
"band_gap": 1.9488,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.541000Z",
"spacegroup": 10
},
{
"id": "mp-753024",
"created_at": "2022-09-04T14:44:18.692409Z",
"structure_string": "Li2 V2 F6\n1.0\n2.928969 -5.073123 0.000000\n2.928969 5.073123 0.000000\n0.000000 0.000000 5.891491\nLi V F\n2 2 6\ndirect\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.250000 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.304428 0.152214 0.750000 F\n0.847786 0.695572 0.750000 F\n0.152214 0.847786 0.250000 F\n0.847786 0.152214 0.750000 F\n0.152214 0.304428 0.250000 F\n0.695572 0.847786 0.250000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.179061460789815,
"density_atomic": 0.057115583570541445,
"volume": 175.08356519984343,
"volume_molar": 10.543778743960946,
"formula_full": "Li2 V2 F6",
"formula_reduced": "LiVF3",
"formula_anonymous": "ABC3",
"energy": -63.20171929,
"energy_per_atom": -6.320171929,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -57.02971929,
"band_gap": 1.9761,
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"is_magnetic": true,
"total_magnetization": 5.9899161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.192000Z",
"spacegroup": 194
}
]
}