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{
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"results": [
{
"id": "mp-861951",
"created_at": "2022-09-04T14:44:14.909330Z",
"structure_string": "Li1 Ta1 Rh2\n1.0\n0.000000 3.072627 3.072627\n3.072627 0.000000 3.072627\n3.072627 3.072627 0.000000\nLi Ta Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
"id": "mp-684991",
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"structure_string": "Na2 Ca2 Sc2 Zn2 Si8 O24\n1.0\n9.106773 0.000000 0.000000\n0.000000 5.360913 0.000000\n0.000000 2.558416 9.557819\nNa Ca Sc Zn Si O\n2 2 2 2 8 24\ndirect\n0.552873 0.000000 0.750000 Na\n0.447127 0.000000 0.250000 Na\n0.049537 0.500000 0.250000 Ca\n0.950463 0.500000 0.750000 Ca\n0.646379 0.500000 0.250000 Sc\n0.353621 0.500000 0.750000 Sc\n0.151624 0.000000 0.750000 Zn\n0.848376 0.000000 0.250000 Zn\n0.840724 0.197472 0.539169 Si\n0.840724 0.802528 0.960831 Si\n0.339273 0.700013 0.036816 Si\n0.159276 0.197472 0.039169 Si\n0.339273 0.299987 0.463184 Si\n0.159276 0.802528 0.460831 Si\n0.660727 0.700013 0.536816 Si\n0.660727 0.299987 0.963184 Si\n0.766498 0.095458 0.902241 O\n0.997374 0.209196 0.612357 O\n0.835927 0.283156 0.367888 O\n0.260273 0.589964 0.400378 O\n0.835927 0.716844 0.132112 O\n0.497061 0.700221 0.110110 O\n0.233502 0.095458 0.402241 O\n0.997374 0.790804 0.887643 O\n0.334653 0.775999 0.866909 O\n0.002626 0.209196 0.112357 O\n0.766498 0.904542 0.597759 O\n0.164073 0.283156 0.867888 O\n0.334653 0.224001 0.633091 O\n0.739727 0.589964 0.900378 O\n0.497061 0.299779 0.389890 O\n0.164073 0.716844 0.632112 O\n0.502939 0.700221 0.610110 O\n0.260273 0.410036 0.099622 O\n0.002626 0.790804 0.387643 O\n0.665347 0.775999 0.366909 O\n0.233502 0.904542 0.097759 O\n0.665347 0.224001 0.133091 O\n0.502939 0.299779 0.889890 O\n0.739727 0.410036 0.599622 O\n",
"nsites": 40,
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"elements": [
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"Ca",
"Sc",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 3.400428185754068,
"density_atomic": 0.08572311004129601,
"volume": 466.61862805409777,
"volume_molar": 7.025107648449654,
"formula_full": "Na2 Ca2 Sc2 Zn2 Si8 O24",
"formula_reduced": "NaCaScZn(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -311.05566979,
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"updated_at": "2021-11-28T01:36:35.192000Z",
"spacegroup": 13
},
{
"id": "mp-1234732",
"created_at": "2022-09-04T14:44:14.767700Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.758323 -0.031125 -0.145013\n0.292437 10.641960 0.896197\n-0.522636 -0.751304 11.095886\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.530864 0.130490 0.028072 Mg\n0.064127 0.616373 0.180555 Au\n0.082735 0.931413 0.895902 Au\n0.890516 0.373770 0.851220 Au\n0.988658 0.016209 0.483563 Au\n0.715689 0.887442 0.228345 Se\n0.084542 0.660450 0.897139 Se\n0.002806 0.301613 0.157362 Se\n0.227691 0.157646 0.729100 Se\n0.007362 0.467785 0.677123 Cl\n0.826942 0.551334 0.340793 Cl\n0.197786 0.208917 0.457994 Cl\n0.766352 0.830377 0.514416 Cl\n0.676734 0.971796 0.097532 O\n0.789127 0.283270 0.012275 O\n0.035974 0.802919 0.214114 O\n0.266551 0.200395 0.137391 O\n0.184765 0.438494 0.137362 O\n0.834666 0.777978 0.908983 O\n0.283982 0.662488 0.035367 O\n0.889216 0.205518 0.766971 O\n0.862457 0.017296 0.307171 O\n0.838575 0.540871 0.926881 O\n0.338930 0.084744 0.869468 O\n0.126840 0.017911 0.662758 O\n",
"nsites": 25,
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"elements": [
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"Au",
"Se",
"Cl",
"O"
],
"chemical_system": "Au-Cl-Mg-O-Se",
"density": 4.300726275246618,
"density_atomic": 0.04429349805685812,
"volume": 564.4169256604731,
"volume_molar": 13.595992694615301,
"formula_full": "Mg1 Au4 Se4 Cl4 O12",
"formula_reduced": "MgAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -121.78488972,
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"updated_at": "2021-11-28T01:36:32.893000Z",
"spacegroup": 1
},
{
"id": "mp-1205922",
"created_at": "2022-09-04T14:44:21.458854Z",
"structure_string": "Cu1 I2 N6\n1.0\n0.000000 3.756662 3.756662\n3.756662 0.000000 3.756662\n3.756662 3.756662 0.000000\nCu I N\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 I\n0.750000 0.750000 0.750000 I\n0.751828 0.248172 0.248172 N\n0.248172 0.751828 0.751828 N\n0.248172 0.751828 0.248172 N\n0.751828 0.248172 0.751828 N\n0.248172 0.248172 0.751828 N\n0.751828 0.751828 0.248172 N\n",
"nsites": 9,
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"elements": [
"Cu",
"I",
"N"
],
"chemical_system": "Cu-I-N",
"density": 6.286151537534726,
"density_atomic": 0.084880151936384,
"volume": 106.03185544183901,
"volume_molar": 7.0948750946080725,
"formula_full": "Cu1 I2 N6",
"formula_reduced": "Cu(IN3)2",
"formula_anonymous": "AB2C6",
"energy": -35.23532709,
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"energy_uncorrected": -32.31132709,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.884000Z",
"spacegroup": 225
},
{
"id": "mp-9936",
"created_at": "2022-09-04T14:44:16.200310Z",
"structure_string": "Dy2 B2 C2\n1.0\n1.694801 -9.538492 0.000000\n1.694801 9.538492 0.000000\n0.000000 0.000000 3.526504\nDy B C\n2 2 2\ndirect\n0.843734 0.156266 0.000000 Dy\n0.156266 0.843734 0.000000 Dy\n0.276689 0.723311 0.500000 B\n0.723311 0.276689 0.500000 B\n0.645125 0.354875 0.500000 C\n0.354875 0.645125 0.500000 C\n",
"nsites": 6,
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"elements": [
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"B",
"C"
],
"chemical_system": "B-C-Dy",
"density": 5.397996029063512,
"density_atomic": 0.05262334403392923,
"volume": 114.01783961375511,
"volume_molar": 11.443857988418957,
"formula_full": "Dy2 B2 C2",
"formula_reduced": "DyBC",
"formula_anonymous": "ABC",
"energy": -41.18317973,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:37.600000Z",
"spacegroup": 65
},
{
"id": "mp-694985",
"created_at": "2022-09-04T14:44:22.010224Z",
"structure_string": "Na4 Sc8 Zn4 Mo18 O72\n1.0\n9.641024 0.000000 0.000000\n4.779318 8.373125 0.000000\n0.082728 0.048504 23.701153\nNa Sc Zn Mo O\n4 8 4 18 72\ndirect\n0.997412 0.998179 0.000823 Na\n0.331201 0.330560 0.167894 Na\n0.664617 0.663860 0.333919 Na\n0.330978 0.330958 0.666945 Na\n0.518668 0.518305 0.121335 Sc\n0.180324 0.180690 0.454224 Sc\n0.850948 0.852896 0.287660 Sc\n0.847422 0.847457 0.787801 Sc\n0.819432 0.819560 0.544867 Sc\n0.518187 0.518028 0.620128 Sc\n0.486587 0.485823 0.877944 Sc\n0.185163 0.183461 0.953619 Sc\n0.813630 0.815905 0.046884 Zn\n0.482791 0.480277 0.379384 Zn\n0.147942 0.148555 0.213798 Zn\n0.148161 0.147994 0.712610 Zn\n0.810374 0.094524 0.153805 Mo\n0.287418 0.713872 0.250383 Mo\n0.236341 0.526037 0.012277 Mo\n0.427645 0.143708 0.320691 Mo\n0.380439 0.954129 0.083755 Mo\n0.477250 0.760094 0.487214 Mo\n0.859658 0.570364 0.178482 Mo\n0.954319 0.380150 0.584371 Mo\n0.902326 0.193616 0.344676 Mo\n0.096279 0.809750 0.655157 Mo\n0.048910 0.618556 0.416185 Mo\n0.143864 0.426701 0.820638 Mo\n0.522926 0.239584 0.511753 Mo\n0.620979 0.046735 0.917641 Mo\n0.568643 0.859941 0.678580 Mo\n0.763128 0.476641 0.988334 Mo\n0.715493 0.285044 0.749512 Mo\n0.189636 0.906239 0.845024 Mo\n0.874570 0.681798 0.121436 O\n0.802189 0.634775 0.001771 O\n0.569562 0.930679 0.065530 O\n0.699075 0.530224 0.165007 O\n0.650740 0.459699 0.045671 O\n0.856114 0.985620 0.088905 O\n0.403380 0.762229 0.101464 O\n0.618858 0.277990 0.147429 O\n0.424276 0.636774 0.308278 O\n0.540160 0.349344 0.454590 O\n0.365661 0.574962 0.191324 O\n0.468462 0.300740 0.334583 O\n0.347093 0.479341 0.077712 O\n0.611234 0.951965 0.314278 O\n0.238020 0.595821 0.398698 O\n0.364082 0.198837 0.498012 O\n0.056945 0.713538 0.018543 O\n0.319061 0.189217 0.255653 O\n0.316629 0.126718 0.378915 O\n0.303064 0.090989 0.141691 O\n0.521678 0.652557 0.422324 O\n0.071633 0.427847 0.434479 O\n0.241540 0.032489 0.024729 O\n0.292472 0.943898 0.480502 O\n0.047914 0.389785 0.184854 O\n0.091466 0.302406 0.641853 O\n0.263724 0.903251 0.232048 O\n0.206944 0.015956 0.787882 O\n0.812945 0.681285 0.244328 O\n0.033635 0.247619 0.525326 O\n0.014500 0.207924 0.287653 O\n0.135356 0.967883 0.668403 O\n0.015792 0.150031 0.408951 O\n0.278434 0.618347 0.648045 O\n0.967547 0.135312 0.167905 O\n0.904401 0.262726 0.732098 O\n0.095765 0.736472 0.268157 O\n0.030798 0.865477 0.831363 O\n0.722009 0.382406 0.351649 O\n0.983733 0.852270 0.591063 O\n0.863868 0.031287 0.331498 O\n0.984329 0.793281 0.712682 O\n0.968410 0.751884 0.475088 O\n0.188475 0.319083 0.755734 O\n0.793038 0.983017 0.211811 O\n0.738267 0.094374 0.767753 O\n0.908611 0.697986 0.357874 O\n0.959210 0.610498 0.813789 O\n0.708058 0.055873 0.518957 O\n0.758135 0.968849 0.975157 O\n0.929184 0.571946 0.565886 O\n0.478093 0.348423 0.577991 O\n0.700318 0.914319 0.858608 O\n0.681776 0.874281 0.620787 O\n0.681748 0.816426 0.742414 O\n0.945023 0.285345 0.981251 O\n0.636186 0.800809 0.501702 O\n0.761941 0.403385 0.601624 O\n0.389379 0.047961 0.685363 O\n0.650293 0.519137 0.924343 O\n0.530294 0.698453 0.665048 O\n0.635146 0.418677 0.808363 O\n0.459348 0.649948 0.545533 O\n0.575176 0.364809 0.691251 O\n0.374786 0.722537 0.852263 O\n0.595834 0.238664 0.899248 O\n0.144619 0.014991 0.911273 O\n0.349003 0.540956 0.954529 O\n0.302845 0.467588 0.835113 O\n0.428627 0.070277 0.934926 O\n0.196601 0.366260 0.998446 O\n0.126159 0.316612 0.878950 O\n",
"nsites": 106,
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"elements": [
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"Sc",
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Sc-Zn",
"density": 3.1175944629160552,
"density_atomic": 0.05540202676284167,
"volume": 1913.2874046964391,
"volume_molar": 10.869892514544379,
"formula_full": "Na4 Sc8 Zn4 Mo18 O72",
"formula_reduced": "Na2Sc4Zn2(MoO4)9",
"formula_anonymous": "A2B2C4D9E36",
"energy": -866.8214794699999,
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"updated_at": "2021-11-28T01:36:20.595000Z",
"spacegroup": 1
},
{
"id": "mp-4876",
"created_at": "2022-09-04T14:44:20.557436Z",
"structure_string": "Tl12 Sb4 Se12\n1.0\n9.706684 0.000000 0.000000\n0.000000 9.706684 0.000000\n0.000000 0.000000 9.706684\nTl Sb Se\n12 4 12\ndirect\n0.687415 0.812585 0.187415 Tl\n0.812585 0.187415 0.687415 Tl\n0.187415 0.687415 0.812585 Tl\n0.312585 0.312585 0.312585 Tl\n0.450167 0.049833 0.950167 Tl\n0.049833 0.950167 0.450167 Tl\n0.950167 0.450167 0.049833 Tl\n0.549833 0.549833 0.549833 Tl\n0.913928 0.586072 0.413928 Tl\n0.586072 0.413928 0.913928 Tl\n0.413928 0.913928 0.586072 Tl\n0.086072 0.086072 0.086072 Tl\n0.799068 0.799068 0.799068 Sb\n0.700932 0.200932 0.299068 Sb\n0.299068 0.700932 0.200932 Sb\n0.200932 0.299068 0.700932 Sb\n0.890929 0.551859 0.741065 Se\n0.390929 0.948141 0.258935 Se\n0.109071 0.051859 0.758935 Se\n0.948141 0.258935 0.390929 Se\n0.758935 0.109071 0.051859 Se\n0.258935 0.390929 0.948141 Se\n0.551859 0.741065 0.890929 Se\n0.741065 0.890929 0.551859 Se\n0.051859 0.758935 0.109071 Se\n0.448141 0.241065 0.609071 Se\n0.241065 0.609071 0.448141 Se\n0.609071 0.448141 0.241065 Se\n",
"nsites": 28,
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],
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"density": 7.057791030875959,
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"volume": 914.5609930460228,
"volume_molar": 19.670053691887606,
"formula_full": "Tl12 Sb4 Se12",
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"formula_anonymous": "AB3C3",
"energy": -102.63551496,
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"spacegroup": 198
},
{
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}