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{
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"results": [
{
"id": "mp-1235024",
"created_at": "2022-09-04T14:43:05.958130Z",
"structure_string": "Li1 Nb2 Te4 Cl10 O1\n1.0\n6.852966 -0.035757 0.412078\n2.344094 8.422203 1.549343\n-0.231383 0.062719 9.629766\nLi Nb Te Cl O\n1 2 4 10 1\ndirect\n0.209343 0.069943 0.415796 Li\n0.524528 0.645601 0.635808 Nb\n0.481742 0.372927 0.372421 Nb\n0.201100 0.891911 0.141027 Te\n0.092814 0.188884 0.978372 Te\n0.905448 0.807453 0.010641 Te\n0.816922 0.096449 0.834873 Te\n0.415493 0.166778 0.224779 Cl\n0.369042 0.492869 0.805923 Cl\n0.811539 0.191331 0.425869 Cl\n0.148415 0.527034 0.294733 Cl\n0.615556 0.498824 0.171703 Cl\n0.337820 0.213088 0.559909 Cl\n0.850772 0.476756 0.708235 Cl\n0.664652 0.794252 0.452430 Cl\n0.190514 0.814800 0.558649 Cl\n0.543883 0.819186 0.797783 Cl\n0.505602 0.503344 0.496762 O\n",
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"formula_full": "Li1 Nb2 Te4 Cl10 O1",
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"spacegroup": 1
},
{
"id": "mp-1113047",
"created_at": "2022-09-04T14:43:05.959325Z",
"structure_string": "Cs2 K1 Sc1 Br6\n1.0\n0.000000 5.835740 5.835740\n5.835740 0.000000 5.835740\n5.835740 5.835740 0.000000\nCs K Sc Br\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 K\n0.000000 0.000000 0.000000 Sc\n0.771519 0.228481 0.228481 Br\n0.228481 0.228481 0.771519 Br\n0.228481 0.771519 0.771519 Br\n0.228481 0.771519 0.228481 Br\n0.771519 0.228481 0.771519 Br\n0.771519 0.771519 0.228481 Br\n",
"nsites": 10,
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"volume": 397.48230460128656,
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"formula_full": "Cs2 K1 Sc1 Br6",
"formula_reduced": "Cs2KScBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.26769892,
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"updated_at": "2021-11-28T01:35:59.662000Z",
"spacegroup": 225
},
{
"id": "mp-1178414",
"created_at": "2022-09-04T14:43:05.961357Z",
"structure_string": "Cr6 O6\n1.0\n16.613998 0.000000 0.000000\n0.000000 3.030284 0.000000\n0.000000 1.158402 2.926310\nCr O\n6 6\ndirect\n0.334486 0.452682 0.125181 Cr\n0.000000 0.046359 0.338502 Cr\n0.665514 0.452682 0.125181 Cr\n0.500000 0.948538 0.682190 Cr\n0.834027 0.549500 0.868749 Cr\n0.165973 0.549500 0.868749 Cr\n0.250930 0.011239 0.971546 O\n0.417541 0.931429 0.189335 O\n0.582459 0.931429 0.189335 O\n0.749070 0.011239 0.971546 O\n0.917435 0.062520 0.829531 O\n0.082565 0.062520 0.829531 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.598357171620862,
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"volume": 147.3254641459718,
"volume_molar": 7.393455688494795,
"formula_full": "Cr6 O6",
"formula_reduced": "CrO",
"formula_anonymous": "AB",
"energy": -109.36422275,
"energy_per_atom": -9.113685229166666,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.654000Z",
"spacegroup": 6
},
{
"id": "mp-1201798",
"created_at": "2022-09-04T14:43:05.963184Z",
"structure_string": "H4 S8 N4 Cl8 O16\n1.0\n10.209343 0.000000 0.000000\n0.000000 7.897775 0.000000\n0.000000 3.214840 8.990627\nH S N Cl O\n4 8 4 8 16\ndirect\n0.732618 0.869415 0.342539 H\n0.232618 0.130585 0.157461 H\n0.267382 0.130585 0.657461 H\n0.767382 0.869415 0.842539 H\n0.698299 0.079123 0.107258 S\n0.198299 0.920877 0.392742 S\n0.301701 0.920877 0.892742 S\n0.801701 0.079123 0.607258 S\n0.770307 0.690386 0.198986 S\n0.270307 0.309614 0.301014 S\n0.229693 0.309614 0.801014 S\n0.729693 0.690386 0.698986 S\n0.740337 0.880660 0.231959 N\n0.240337 0.119340 0.268041 N\n0.259663 0.119340 0.768041 N\n0.759663 0.880660 0.731959 N\n0.872354 0.211453 0.066407 Cl\n0.372354 0.788547 0.433593 Cl\n0.127646 0.788547 0.933593 Cl\n0.627646 0.211453 0.566407 Cl\n0.589996 0.597727 0.175075 Cl\n0.089996 0.402273 0.324925 Cl\n0.410004 0.402273 0.824925 Cl\n0.910004 0.597727 0.675075 Cl\n0.616410 0.166085 0.183368 O\n0.116410 0.833915 0.316632 O\n0.383590 0.833915 0.816632 O\n0.883590 0.166085 0.683368 O\n0.659279 0.050380 0.972852 O\n0.159279 0.949620 0.527148 O\n0.340721 0.949620 0.027148 O\n0.840721 0.050380 0.472852 O\n0.825465 0.570089 0.333295 O\n0.325465 0.429911 0.166705 O\n0.174535 0.429911 0.666705 O\n0.674535 0.570089 0.833295 O\n0.836163 0.732097 0.058523 O\n0.336163 0.267903 0.441477 O\n0.163837 0.267903 0.941477 O\n0.663837 0.732097 0.558523 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"S",
"N",
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"O"
],
"chemical_system": "Cl-H-N-O-S",
"density": 1.9612286007767858,
"density_atomic": 0.05517819114278729,
"volume": 724.9240899631895,
"volume_molar": 10.913987275183077,
"formula_full": "H4 S8 N4 Cl8 O16",
"formula_reduced": "HS2N(ClO2)2",
"formula_anonymous": "ABC2D2E4",
"energy": -218.14286084000005,
"energy_per_atom": -5.4535715210000015,
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"updated_at": "2021-11-28T01:35:58.663000Z",
"spacegroup": 14
},
{
"id": "mp-1247712",
"created_at": "2022-09-04T14:43:05.965506Z",
"structure_string": "Sr1 Ca7 Mn6 Al2 O20\n1.0\n7.761373 0.020585 -0.013821\n0.019857 7.751196 0.001551\n-0.018103 0.000733 7.648040\nSr Ca Mn Al O\n1 7 6 2 20\ndirect\n0.269856 0.259579 0.238609 Sr\n0.205225 0.240248 0.741430 Ca\n0.305779 0.740568 0.223104 Ca\n0.211548 0.749057 0.736741 Ca\n0.753101 0.265039 0.246095 Ca\n0.744589 0.263423 0.736553 Ca\n0.758690 0.744147 0.240904 Ca\n0.735711 0.736693 0.740678 Ca\n0.989638 0.502984 0.977359 Mn\n0.983561 0.506629 0.485436 Mn\n0.507417 0.999473 0.990284 Mn\n0.487137 0.998286 0.524388 Mn\n0.505944 0.498456 0.994809 Mn\n0.486499 0.504144 0.494335 Mn\n0.020644 0.995324 0.014422 Al\n0.004943 0.997482 0.464259 Al\n0.943848 0.495188 0.230682 O\n0.044045 0.497683 0.729007 O\n0.531502 0.981444 0.264340 O\n0.599984 0.006649 0.753985 O\n0.535284 0.513997 0.246545 O\n0.246350 0.992170 0.989824 O\n0.218658 0.995717 0.547095 O\n0.251875 0.505406 0.003421 O\n0.235664 0.523210 0.440667 O\n0.966001 0.000740 0.237063 O\n0.738759 0.495903 0.927267 O\n0.727692 0.495906 0.535094 O\n0.962847 0.200916 0.936219 O\n0.933806 0.207238 0.514461 O\n0.954310 0.792105 0.941921 O\n0.920213 0.795168 0.516660 O\n0.514841 0.247828 0.008844 O\n0.463874 0.256506 0.534542 O\n0.513968 0.749591 0.987224 O\n0.476195 0.745105 0.555733 O\n",
"nsites": 36,
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"elements": [
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"O"
],
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"density": 3.8680142890532307,
"density_atomic": 0.07824378774808168,
"volume": 460.10042504470425,
"volume_molar": 7.696637564875107,
"formula_full": "Sr1 Ca7 Mn6 Al2 O20",
"formula_reduced": "SrCa7Mn6Al2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -275.80968509,
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"updated_at": "2021-11-28T01:36:02.926000Z",
"spacegroup": 1
},
{
"id": "mp-752955",
"created_at": "2022-09-04T14:43:05.971292Z",
"structure_string": "W1 O1 F4\n1.0\n-3.586664 3.586664 1.965198\n3.586664 -3.586664 1.965198\n3.586664 3.586664 -1.965198\nW O F\n1 1 4\ndirect\n0.011576 0.011576 0.000000 W\n0.557390 0.557390 0.000000 O\n0.324795 0.004791 0.183616 F\n0.004791 0.821175 0.679996 F\n0.141179 0.324795 0.320004 F\n0.821175 0.141179 0.816384 F\n",
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"elements": [
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],
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"density": 4.529472719372131,
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"volume": 101.12247539397246,
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"formula_full": "W1 O1 F4",
"formula_reduced": "WOF4",
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"spacegroup": 79
},
{
"id": "mp-1226146",
"created_at": "2022-09-04T14:43:05.968180Z",
"structure_string": "Co2 H14 C6 N2 O12\n1.0\n-3.684779 -6.382224 0.000000\n-3.774197 6.433850 0.079041\n0.089421 -0.051627 -8.204229\nCo H C N O\n2 14 6 2 12\ndirect\n0.334299 0.666960 0.250349 Co\n0.667340 0.333040 0.749651 Co\n0.998690 0.409209 0.498630 H\n0.410015 0.000000 0.500000 H\n0.589481 0.590791 0.501370 H\n0.998132 0.590028 0.998971 H\n0.588280 0.000000 0.000000 H\n0.408104 0.409972 0.001029 H\n0.894409 0.920207 0.344917 H\n0.084008 0.151296 0.281421 H\n0.974202 0.079793 0.655083 H\n0.932712 0.848704 0.718579 H\n0.918663 0.027585 0.845418 H\n0.153004 0.067401 0.781038 H\n0.891078 0.972415 0.154582 H\n0.085603 0.932599 0.218962 H\n0.001476 0.558809 0.501532 C\n0.559823 0.000000 0.500000 C\n0.442668 0.441191 0.498468 C\n0.000262 0.442785 0.999269 C\n0.438158 0.000000 0.000000 C\n0.557477 0.557215 0.000731 C\n0.991525 0.995761 0.250000 N\n0.995764 0.004239 0.750000 N\n0.112786 0.691379 0.398313 O\n0.584905 0.886309 0.395456 O\n0.305749 0.414104 0.391267 O\n0.421407 0.308621 0.601687 O\n0.698596 0.113691 0.604544 O\n0.891645 0.585896 0.608733 O\n0.887225 0.303973 0.895024 O\n0.412061 0.107232 0.893762 O\n0.692664 0.578058 0.896173 O\n0.583252 0.696027 0.104976 O\n0.304829 0.892768 0.106238 O\n0.114606 0.421942 0.103827 O\n",
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"formula_full": "Co2 H14 C6 N2 O12",
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"energy": -229.45905481,
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{
"id": "mp-1193468",
"created_at": "2022-09-04T14:43:06.090489Z",
"structure_string": "Na4 Mn4 V4 O16\n1.0\n0.000230 0.000355 -5.383004\n-0.000064 -6.954611 0.000461\n-9.712214 -0.000086 0.000414\nNa Mn V O\n4 4 4 16\ndirect\n0.014428 0.249875 0.351913 Na\n0.485609 0.250084 0.851952 Na\n0.985714 0.750024 0.648057 Na\n0.514264 0.749898 0.148072 Na\n0.499990 0.499955 0.500101 Mn\n0.999761 0.500210 0.999901 Mn\n0.999895 0.000100 0.000091 Mn\n0.500285 0.999924 0.499954 Mn\n0.020580 0.749956 0.319919 V\n0.479239 0.750070 0.819949 V\n0.979384 0.250050 0.680109 V\n0.520706 0.249949 0.180049 V\n0.061390 0.750041 0.137198 O\n0.438622 0.749959 0.637240 O\n0.938536 0.250131 0.862779 O\n0.561451 0.249935 0.362731 O\n0.709673 0.749876 0.377878 O\n0.790271 0.750038 0.877852 O\n0.290339 0.250116 0.622190 O\n0.209731 0.249907 0.122151 O\n0.174862 0.552704 0.385112 O\n0.325033 0.947312 0.885177 O\n0.825258 0.052784 0.614812 O\n0.674835 0.447256 0.114784 O\n0.825287 0.447258 0.614842 O\n0.674766 0.052710 0.114822 O\n0.174902 0.947035 0.385199 O\n0.325189 0.552843 0.885167 O\n",
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"formula_full": "Na4 Mn4 V4 O16",
"formula_reduced": "NaMnVO4",
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},
{
"id": "mp-1205387",
"created_at": "2022-09-04T14:43:06.099732Z",
"structure_string": "Nb4 Co8 Sn4\n1.0\n4.483468 0.000000 0.000000\n0.000000 5.927040 0.000000\n0.000000 0.000000 8.834664\nNb Co Sn\n4 8 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.536098 0.500000 0.750000 Nb\n0.463902 0.500000 0.250000 Nb\n0.500000 0.748774 0.000000 Co\n0.500000 0.748774 0.500000 Co\n0.500000 0.251226 0.000000 Co\n0.500000 0.251226 0.500000 Co\n0.067707 0.247854 0.750000 Co\n0.932293 0.247854 0.250000 Co\n0.932293 0.752146 0.250000 Co\n0.067707 0.752146 0.750000 Co\n0.551186 0.000000 0.750000 Sn\n0.448814 0.000000 0.250000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 16,
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"formula_full": "Nb4 Co8 Sn4",
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{
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{
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"formula_full": "Pm1 Ho3",
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]
}