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{
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"results": [
{
"id": "mp-1203469",
"created_at": "2022-09-04T14:48:22.895228Z",
"structure_string": "In4 Te18 Ru2 Cl16\n1.0\n6.104338 10.458992 0.000000\n-6.104338 10.458992 0.000000\n0.000000 0.512037 10.462117\nIn Te Ru Cl\n4 18 2 16\ndirect\n0.312127 0.346291 0.922577 In\n0.653709 0.687873 0.577423 In\n0.687873 0.653709 0.077423 In\n0.346291 0.312127 0.422577 In\n0.297115 0.702885 0.750000 Te\n0.702885 0.297115 0.250000 Te\n0.066848 0.784693 0.633900 Te\n0.215307 0.933152 0.866100 Te\n0.933152 0.215307 0.366100 Te\n0.784693 0.066848 0.133900 Te\n0.938163 0.847006 0.879476 Te\n0.152994 0.061837 0.620524 Te\n0.061837 0.152994 0.120524 Te\n0.847006 0.938163 0.379476 Te\n0.704048 0.993182 0.766545 Te\n0.006818 0.295952 0.733455 Te\n0.295952 0.006818 0.233455 Te\n0.993182 0.704048 0.266545 Te\n0.786574 0.144176 0.634634 Te\n0.855824 0.213426 0.865366 Te\n0.213426 0.855824 0.365366 Te\n0.144176 0.786574 0.134634 Te\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.345803 0.133417 0.929743 Cl\n0.866583 0.654197 0.570257 Cl\n0.654197 0.866583 0.070257 Cl\n0.133417 0.345803 0.429743 Cl\n0.190545 0.458154 0.738772 Cl\n0.541846 0.809455 0.761228 Cl\n0.809455 0.541846 0.261228 Cl\n0.458154 0.190545 0.238772 Cl\n0.169820 0.459130 0.097164 Cl\n0.540870 0.830180 0.402836 Cl\n0.830180 0.540870 0.902836 Cl\n0.459130 0.169820 0.597164 Cl\n0.506093 0.353673 0.919440 Cl\n0.646327 0.493907 0.580560 Cl\n0.493907 0.646327 0.080560 Cl\n0.353673 0.506093 0.419440 Cl\n",
"nsites": 40,
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"elements": [
"In",
"Te",
"Ru",
"Cl"
],
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"density": 4.382146751035831,
"density_atomic": 0.02994208367116262,
"volume": 1335.9123713398815,
"volume_molar": 20.112630858085392,
"formula_full": "In4 Te18 Ru2 Cl16",
"formula_reduced": "In2Te9RuCl8",
"formula_anonymous": "AB2C8D9",
"energy": -147.70846439000002,
"energy_per_atom": -3.6927116097500003,
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"band_gap": 1.3095,
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"total_magnetization": 8.37e-05,
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"updated_at": "2021-11-28T01:39:37.565000Z",
"spacegroup": 15
},
{
"id": "mp-505163",
"created_at": "2022-09-04T14:48:22.904042Z",
"structure_string": "U2 V6 O20\n1.0\n0.000000 6.115656 8.184766\n3.509450 0.000000 8.184766\n3.509450 6.115656 0.000000\nU V O\n2 6 20\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 V\n0.776175 0.776175 0.223825 V\n0.223825 0.223825 0.776175 V\n0.473825 0.473825 0.026175 V\n0.026175 0.026175 0.473825 V\n0.298921 0.694426 0.908402 O\n0.098251 0.908402 0.694426 O\n0.908402 0.098251 0.298921 O\n0.694426 0.298921 0.098251 O\n0.951079 0.555574 0.341598 O\n0.151749 0.341598 0.555574 O\n0.341598 0.151749 0.951079 O\n0.555574 0.951079 0.151749 O\n0.879409 0.879409 0.120591 O\n0.120591 0.120591 0.879409 O\n0.370591 0.370591 0.129409 O\n0.129409 0.129409 0.370591 O\n0.610375 0.610375 0.389625 O\n0.389625 0.389625 0.610375 O\n0.639625 0.639625 0.860375 O\n0.860375 0.860375 0.639625 O\n0.708878 0.291122 0.708878 O\n0.291122 0.708878 0.291122 O\n0.541122 0.958878 0.541122 O\n0.958878 0.541122 0.958878 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"U",
"V",
"O"
],
"chemical_system": "O-U-V",
"density": 5.207053425081419,
"density_atomic": 0.07969657541663619,
"volume": 351.33253660677576,
"volume_molar": 7.556335675049487,
"formula_full": "U2 V6 O20",
"formula_reduced": "UV3O10",
"formula_anonymous": "AB3C10",
"energy": -251.69905418,
"energy_per_atom": -8.989251935,
"energy_above_hull": null,
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"energy_uncorrected": -227.75905418,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:10.771000Z",
"spacegroup": 70
},
{
"id": "mp-757838",
"created_at": "2022-09-04T14:48:22.909755Z",
"structure_string": "Li4 Sn4 P12 O36\n1.0\n5.612875 0.000000 0.000000\n0.000000 10.913864 0.000000\n0.000000 0.000000 12.664359\nLi Sn P O\n4 4 12 36\ndirect\n0.132298 0.104643 0.097308 Li\n0.632298 0.395357 0.902692 Li\n0.867702 0.604643 0.402692 Li\n0.367702 0.895357 0.597308 Li\n0.583183 0.028469 0.867798 Sn\n0.083183 0.471531 0.132202 Sn\n0.416817 0.528469 0.632202 Sn\n0.916817 0.971531 0.367798 Sn\n0.894765 0.071653 0.631182 P\n0.397753 0.159406 0.358175 P\n0.077810 0.206154 0.819253 P\n0.577810 0.293846 0.180747 P\n0.897753 0.340594 0.641825 P\n0.394765 0.428347 0.368818 P\n0.105235 0.571653 0.868818 P\n0.602247 0.659406 0.141825 P\n0.922190 0.706154 0.680747 P\n0.422190 0.793846 0.319253 P\n0.102247 0.840594 0.858175 P\n0.605235 0.928347 0.131182 P\n0.455157 0.007935 0.059793 O\n0.647186 0.030031 0.659489 O\n0.499262 0.065157 0.430572 O\n0.049702 0.089961 0.739116 O\n0.160222 0.137953 0.305297 O\n0.857660 0.218887 0.886645 O\n0.315803 0.194047 0.872444 O\n0.595124 0.183255 0.265128 O\n0.896701 0.208671 0.582063 O\n0.396701 0.291329 0.417937 O\n0.095124 0.316745 0.734872 O\n0.815803 0.305953 0.127556 O\n0.357660 0.281113 0.113355 O\n0.660222 0.362047 0.694703 O\n0.549702 0.410039 0.260884 O\n0.999262 0.434843 0.569428 O\n0.147186 0.469969 0.340511 O\n0.955157 0.492065 0.940207 O\n0.544843 0.507935 0.440207 O\n0.352814 0.530031 0.840511 O\n0.500738 0.565157 0.069428 O\n0.950298 0.589961 0.760884 O\n0.839778 0.637953 0.194703 O\n0.142340 0.718887 0.613355 O\n0.684197 0.694047 0.627556 O\n0.404876 0.683255 0.234872 O\n0.103299 0.708671 0.917937 O\n0.603299 0.791329 0.082063 O\n0.904876 0.816745 0.765128 O\n0.184197 0.805953 0.372444 O\n0.642340 0.781113 0.386645 O\n0.339778 0.862047 0.805297 O\n0.450298 0.910039 0.239116 O\n0.000738 0.934843 0.930572 O\n0.852814 0.969969 0.159489 O\n0.044843 0.992065 0.559793 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.104202927175093,
"density_atomic": 0.07218399358764864,
"volume": 775.7952589863652,
"volume_molar": 8.34276473313669,
"formula_full": "Li4 Sn4 P12 O36",
"formula_reduced": "LiSn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -405.16439897,
"energy_per_atom": -7.235078553035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -380.43239897,
"band_gap": 4.0600000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.015000Z",
"spacegroup": 19
},
{
"id": "mp-559263",
"created_at": "2022-09-04T14:48:22.915778Z",
"structure_string": "K2 Li4 U1 O6\n1.0\n3.060600 -5.301114 0.000000\n3.060600 5.301114 0.000000\n0.000000 0.000000 5.673653\nK Li U O\n2 4 1 6\ndirect\n0.333333 0.666667 0.530190 K\n0.666667 0.333333 0.469810 K\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 U\n0.672937 0.836468 0.205094 O\n0.327063 0.163532 0.794906 O\n0.836468 0.672937 0.794906 O\n0.163532 0.836468 0.205094 O\n0.836468 0.163532 0.794906 O\n0.163532 0.327063 0.205094 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"K",
"Li",
"U",
"O"
],
"chemical_system": "K-Li-O-U",
"density": 3.96845428885848,
"density_atomic": 0.0706117326257275,
"volume": 184.10538187620438,
"volume_molar": 8.528527110246582,
"formula_full": "K2 Li4 U1 O6",
"formula_reduced": "K2Li4UO6",
"formula_anonymous": "AB2C4D6",
"energy": -83.08293308,
"energy_per_atom": -6.390994852307693,
"energy_above_hull": null,
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"energy_uncorrected": -78.96093308,
"band_gap": 2.1501,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:27.121000Z",
"spacegroup": 164
},
{
"id": "mp-1226990",
"created_at": "2022-09-04T14:48:22.920831Z",
"structure_string": "Cd3 In2 Se6\n1.0\n7.282007 -3.742314 0.000000\n7.282007 3.742314 0.000000\n5.358786 0.000000 6.189989\nCd In Se\n3 2 6\ndirect\n0.160968 0.480411 0.856998 Cd\n0.480411 0.856998 0.160968 Cd\n0.856998 0.160968 0.480411 Cd\n0.666424 0.666424 0.666424 In\n0.002696 0.002696 0.002696 In\n0.047537 0.371548 0.692371 Se\n0.371548 0.692371 0.047537 Se\n0.692371 0.047537 0.371548 Se\n0.875395 0.875395 0.875395 Se\n0.221480 0.221480 0.221480 Se\n0.539159 0.539159 0.539159 Se\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Cd",
"In",
"Se"
],
"chemical_system": "Cd-In-Se",
"density": 5.121932287073525,
"density_atomic": 0.03260479664440003,
"volume": 337.37367295892284,
"volume_molar": 18.470106793425806,
"formula_full": "Cd3 In2 Se6",
"formula_reduced": "Cd3(InSe3)2",
"formula_anonymous": "A2B3C6",
"energy": -38.36787387,
"energy_per_atom": -3.487988533636363,
"energy_above_hull": null,
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"total_magnetization": 5.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.058000Z",
"spacegroup": 146
},
{
"id": "mp-1176680",
"created_at": "2022-09-04T14:48:22.937169Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n9.863704 0.000000 0.000000\n0.000000 5.093571 0.000000\n0.000000 0.057828 7.083342\nLi Mn P O\n2 4 4 16\ndirect\n0.655529 0.543601 0.256543 Li\n0.155529 0.456399 0.743457 Li\n0.875270 0.026932 0.210661 Mn\n0.375270 0.973068 0.789339 Mn\n0.666931 0.563199 0.756451 Mn\n0.166931 0.436801 0.243549 Mn\n0.583660 0.064535 0.017874 P\n0.083660 0.935465 0.982126 P\n0.912092 0.557060 0.483021 P\n0.412092 0.442940 0.516979 P\n0.375428 0.144037 0.544709 O\n0.181505 0.086023 0.848391 O\n0.085512 0.055121 0.190066 O\n0.931014 0.978373 0.937593 O\n0.431014 0.021627 0.062407 O\n0.585512 0.944879 0.809934 O\n0.681505 0.913977 0.151609 O\n0.875428 0.855963 0.455291 O\n0.125464 0.644905 0.990611 O\n0.352168 0.533379 0.328574 O\n0.352612 0.584717 0.694469 O\n0.567208 0.485867 0.507269 O\n0.067208 0.514133 0.492731 O\n0.852612 0.415283 0.305531 O\n0.852168 0.466621 0.671426 O\n0.625464 0.355095 0.009389 O\n",
"nsites": 26,
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"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8627073469401783,
"density_atomic": 0.07305883483516788,
"volume": 355.87756167560093,
"volume_molar": 8.24286449898481,
"formula_full": "Li2 Mn4 P4 O16",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -206.05777002,
"energy_per_atom": -7.925298846923076,
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"band_gap": 0.2786999999999999,
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"updated_at": "2021-11-28T01:39:06.087000Z",
"spacegroup": 4
},
{
"id": "mp-1247708",
"created_at": "2022-09-04T14:48:22.943274Z",
"structure_string": "Ca32 Ti4 Mn28 O96\n1.0\n10.836445 0.000000 -0.002025\n0.000000 15.178315 0.000000\n-0.002001 0.000000 10.691971\nCa Ti Mn O\n32 4 28 96\ndirect\n0.022341 0.125000 0.496865 Ca\n0.019687 0.125000 0.994671 Ca\n0.022438 0.625000 0.495705 Ca\n0.022643 0.625000 0.996245 Ca\n0.523057 0.125000 0.495642 Ca\n0.523668 0.125000 0.995529 Ca\n0.522553 0.625000 0.495612 Ca\n0.522488 0.625000 0.995577 Ca\n0.478812 0.376002 0.004209 Ca\n0.477758 0.374829 0.504997 Ca\n0.478812 0.873998 0.004209 Ca\n0.477758 0.875171 0.504997 Ca\n0.977044 0.375603 0.003695 Ca\n0.977339 0.375492 0.504947 Ca\n0.977044 0.874397 0.003695 Ca\n0.977339 0.874508 0.504947 Ca\n0.228745 0.376428 0.246140 Ca\n0.227665 0.375356 0.744914 Ca\n0.228745 0.873572 0.246140 Ca\n0.227665 0.874644 0.744915 Ca\n0.727044 0.375118 0.245723 Ca\n0.727433 0.374815 0.745341 Ca\n0.727044 0.874882 0.245723 Ca\n0.727433 0.875185 0.745342 Ca\n0.273839 0.125000 0.255529 Ca\n0.272645 0.125000 0.752670 Ca\n0.272272 0.625000 0.253809 Ca\n0.272541 0.625000 0.754319 Ca\n0.769442 0.125000 0.254332 Ca\n0.772440 0.125000 0.755058 Ca\n0.772816 0.625000 0.254352 Ca\n0.772439 0.625000 0.754417 Ca\n0.998986 0.999187 0.249941 Ti\n0.250046 0.999360 0.999730 Ti\n0.250046 0.250640 0.999730 Ti\n0.998986 0.250813 0.249941 Ti\n0.000260 0.000348 0.749068 Mn\n0.000489 0.500727 0.250690 Mn\n0.999847 0.499873 0.749972 Mn\n0.500064 0.999630 0.251175 Mn\n0.501330 0.000427 0.749926 Mn\n0.499805 0.500150 0.250055 Mn\n0.500326 0.499932 0.749922 Mn\n0.251205 0.000231 0.500122 Mn\n0.250209 0.500740 0.999023 Mn\n0.250271 0.499943 0.500164 Mn\n0.748919 0.999452 0.000210 Mn\n0.749996 0.000289 0.501249 Mn\n0.750122 0.500091 0.000275 Mn\n0.749896 0.499876 0.499989 Mn\n0.251205 0.249769 0.500122 Mn\n0.250209 0.749260 0.999023 Mn\n0.250271 0.750057 0.500164 Mn\n0.748919 0.250548 0.000210 Mn\n0.749996 0.249711 0.501249 Mn\n0.750122 0.749909 0.000275 Mn\n0.749896 0.750124 0.499989 Mn\n0.000260 0.249652 0.749068 Mn\n0.000489 0.749273 0.250690 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