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{
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"results": [
{
"id": "mp-1111431",
"created_at": "2022-09-04T14:43:18.346684Z",
"structure_string": "K2 Rb1 Ru1 F6\n1.0\n0.000000 4.631892 4.631892\n4.631892 0.000000 4.631892\n4.631892 4.631892 0.000000\nK Rb Ru F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ru\n0.781823 0.218177 0.218177 F\n0.218177 0.218177 0.781823 F\n0.218177 0.781823 0.781823 F\n0.218177 0.781823 0.218177 F\n0.781823 0.218177 0.781823 F\n0.781823 0.781823 0.218177 F\n",
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"volume": 198.74914514541132,
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"formula_full": "K2 Rb1 Ru1 F6",
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"spacegroup": 225
},
{
"id": "mp-768766",
"created_at": "2022-09-04T14:43:19.951525Z",
"structure_string": "Tb6 Sb2 O14\n1.0\n3.729542 -5.308427 0.000000\n3.729542 5.308427 0.000000\n0.000000 0.000000 7.544353\nTb Sb O\n6 2 14\ndirect\n0.512898 0.054391 0.250000 Tb\n0.945609 0.487102 0.750000 Tb\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.487102 0.945609 0.750000 Tb\n0.054391 0.512898 0.250000 Tb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.849158 0.116005 0.750000 O\n0.883995 0.150842 0.250000 O\n0.437311 0.179347 0.533101 O\n0.820653 0.562689 0.033101 O\n0.820653 0.562689 0.466899 O\n0.437311 0.179347 0.966899 O\n0.587645 0.587645 0.750000 O\n0.412355 0.412355 0.250000 O\n0.562689 0.820653 0.033101 O\n0.179347 0.437311 0.533101 O\n0.562689 0.820653 0.466899 O\n0.179347 0.437311 0.966899 O\n0.116005 0.849158 0.750000 O\n0.150842 0.883995 0.250000 O\n",
"nsites": 22,
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"elements": [
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"O"
],
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"density_atomic": 0.07364602865775849,
"volume": 298.7262232731722,
"volume_molar": 8.177142569337414,
"formula_full": "Tb6 Sb2 O14",
"formula_reduced": "Tb3SbO7",
"formula_anonymous": "AB3C7",
"energy": -180.04206506999998,
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"updated_at": "2021-11-28T01:36:08.959000Z",
"spacegroup": 63
},
{
"id": "mp-1218460",
"created_at": "2022-09-04T14:43:19.008186Z",
"structure_string": "Sr4 La2 Mg1 Ru2 O12\n1.0\n-1.952763 1.952763 19.175512\n1.952763 -1.952763 19.175512\n1.952763 1.952763 -19.175512\nSr La Mg Ru O\n4 2 1 2 12\ndirect\n0.215599 0.215599 0.000000 Sr\n0.881927 0.881927 0.000000 Sr\n0.118073 0.118073 0.000000 Sr\n0.784401 0.784401 0.000000 Sr\n0.545533 0.545533 0.000000 La\n0.454467 0.454467 0.000000 La\n0.000000 0.000000 0.000000 Mg\n0.666291 0.666291 0.000000 Ru\n0.333709 0.333709 0.000000 Ru\n0.000000 0.500000 0.500000 O\n0.666863 0.166863 0.500000 O\n0.333137 0.833137 0.500000 O\n0.500000 0.000000 0.500000 O\n0.166863 0.666863 0.500000 O\n0.833137 0.333137 0.500000 O\n0.610870 0.610870 0.000000 O\n0.279136 0.279136 0.000000 O\n0.943229 0.943229 0.000000 O\n0.056771 0.056771 0.000000 O\n0.720864 0.720864 0.000000 O\n0.389130 0.389130 0.000000 O\n",
"nsites": 21,
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"elements": [
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"Mg",
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],
"chemical_system": "La-Mg-O-Ru-Sr",
"density": 5.942609744395257,
"density_atomic": 0.07179815086305229,
"volume": 292.4866413350307,
"volume_molar": 8.387598688281853,
"formula_full": "Sr4 La2 Mg1 Ru2 O12",
"formula_reduced": "Sr4La2Mg(RuO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -155.30175477,
"energy_per_atom": -7.395321655714286,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:09.919000Z",
"spacegroup": 139
},
{
"id": "mp-1218171",
"created_at": "2022-09-04T14:43:18.547550Z",
"structure_string": "Sr1 Nd3 Ni2 O8\n1.0\n2.682759 -6.274519 0.000000\n2.682759 6.274519 0.000000\n0.000000 0.000000 5.396205\nSr Nd Ni O\n1 3 2 8\ndirect\n0.856945 0.143055 0.500000 Sr\n0.362887 0.637113 0.000000 Nd\n0.639152 0.360848 0.000000 Nd\n0.136921 0.863079 0.500000 Nd\n0.497427 0.502573 0.500000 Ni\n0.996525 0.003475 0.000000 Ni\n0.179264 0.820736 0.000000 O\n0.664275 0.335725 0.500000 O\n0.323995 0.676005 0.500000 O\n0.824129 0.175871 0.000000 O\n0.253996 0.244755 0.759974 O\n0.755245 0.746004 0.240026 O\n0.253996 0.244755 0.240026 O\n0.755245 0.746004 0.759974 O\n",
"nsites": 14,
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"elements": [
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"Nd",
"Ni",
"O"
],
"chemical_system": "Nd-Ni-O-Sr",
"density": 6.99911437572019,
"density_atomic": 0.07706328196525337,
"volume": 181.66887839415378,
"volume_molar": 7.8145396957208355,
"formula_full": "Sr1 Nd3 Ni2 O8",
"formula_reduced": "SrNd3(NiO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -106.56262868,
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"updated_at": "2021-11-28T01:36:09.701000Z",
"spacegroup": 38
},
{
"id": "mp-1209270",
"created_at": "2022-09-04T14:43:19.045954Z",
"structure_string": "Rb4 Sm8 Cl20\n1.0\n7.142516 0.000000 0.000000\n0.000000 8.978707 0.000000\n0.000000 0.206752 13.391231\nRb Sm Cl\n4 8 20\ndirect\n0.068029 0.500106 0.337428 Rb\n0.931971 0.499894 0.662572 Rb\n0.568029 0.499894 0.162572 Rb\n0.431971 0.500106 0.837428 Rb\n0.102763 0.991020 0.340850 Sm\n0.897237 0.008980 0.659150 Sm\n0.602763 0.008980 0.159150 Sm\n0.397237 0.991020 0.840850 Sm\n0.027371 0.195980 0.998809 Sm\n0.972629 0.804020 0.001191 Sm\n0.527371 0.804020 0.501191 Sm\n0.472629 0.195980 0.498809 Sm\n0.165466 0.540658 0.078470 Cl\n0.834534 0.459342 0.921530 Cl\n0.665466 0.459342 0.421530 Cl\n0.334534 0.540658 0.578470 Cl\n0.862167 0.235714 0.187352 Cl\n0.137833 0.764286 0.812648 Cl\n0.362167 0.764286 0.312648 Cl\n0.637833 0.235714 0.687352 Cl\n0.343412 0.225506 0.291918 Cl\n0.656588 0.774494 0.708082 Cl\n0.843412 0.774494 0.208082 Cl\n0.156588 0.225506 0.791918 Cl\n0.445918 0.201258 0.999089 Cl\n0.554082 0.798742 0.000911 Cl\n0.945918 0.798742 0.500911 Cl\n0.054082 0.201258 0.499089 Cl\n0.694645 0.023770 0.366986 Cl\n0.305355 0.976230 0.633014 Cl\n0.194645 0.976230 0.133014 Cl\n0.805355 0.023770 0.866986 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Sm",
"Cl"
],
"chemical_system": "Cl-Rb-Sm",
"density": 4.357938598989932,
"density_atomic": 0.03726185359359147,
"volume": 858.7871217846114,
"volume_molar": 16.161677907069354,
"formula_full": "Rb4 Sm8 Cl20",
"formula_reduced": "RbSm2Cl5",
"formula_anonymous": "AB2C5",
"energy": -152.59725367,
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"updated_at": "2021-11-28T01:36:04.001000Z",
"spacegroup": 14
},
{
"id": "mp-30751",
"created_at": "2022-09-04T14:43:19.959223Z",
"structure_string": "Al78 Co24\n1.0\n8.202240 0.000000 0.000000\n0.000000 12.388164 0.000000\n0.000000 0.000000 14.443812\nAl Co\n78 24\ndirect\n0.000000 0.755440 0.403720 Al\n0.500000 0.744560 0.903720 Al\n0.000000 0.850560 0.564952 Al\n0.500000 0.649440 0.064952 Al\n0.000000 0.656134 0.209816 Al\n0.500000 0.843866 0.709816 Al\n0.000000 0.659830 0.024959 Al\n0.500000 0.840170 0.524959 Al\n0.000000 0.885762 0.256210 Al\n0.500000 0.614238 0.756210 Al\n0.000000 0.570662 0.739165 Al\n0.500000 0.929338 0.239165 Al\n0.000000 0.554241 0.421610 Al\n0.500000 0.945759 0.921610 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.149440 0.435048 Al\n0.500000 0.350560 0.935048 Al\n0.000000 0.114238 0.743790 Al\n0.500000 0.385762 0.243790 Al\n0.000000 0.429338 0.260835 Al\n0.500000 0.070662 0.760835 Al\n0.000000 0.340170 0.975041 Al\n0.500000 0.159830 0.475041 Al\n0.000000 0.244560 0.596280 Al\n0.500000 0.255440 0.096280 Al\n0.000000 0.343866 0.790184 Al\n0.500000 0.156134 0.290184 Al\n0.000000 0.445759 0.578390 Al\n0.500000 0.054241 0.078390 Al\n0.000000 0.847930 0.829349 Al\n0.500000 0.652070 0.329349 Al\n0.000000 0.152070 0.170651 Al\n0.500000 0.347930 0.670651 Al\n0.221621 0.955183 0.683504 Al\n0.278379 0.544817 0.183504 Al\n0.778379 0.955183 0.683504 Al\n0.721621 0.544817 0.183504 Al\n0.209735 0.658572 0.868216 Al\n0.290265 0.841428 0.368216 Al\n0.790265 0.658572 0.868216 Al\n0.709735 0.841428 0.368216 Al\n0.231503 0.829168 0.992018 Al\n0.268497 0.670832 0.492018 Al\n0.768497 0.829168 0.992018 Al\n0.731503 0.670832 0.492018 Al\n0.250784 0.000000 0.500000 Al\n0.249216 0.500000 0.000000 Al\n0.749216 0.000000 0.500000 Al\n0.750784 0.500000 0.000000 Al\n0.219761 0.734313 0.679062 Al\n0.280239 0.765687 0.179062 Al\n0.780239 0.734313 0.679062 Al\n0.719761 0.765687 0.179062 Al\n0.220783 0.971360 0.134176 Al\n0.279217 0.528640 0.634176 Al\n0.779217 0.971360 0.134176 Al\n0.720783 0.528640 0.634176 Al\n0.209735 0.341428 0.131784 Al\n0.290265 0.158572 0.631784 Al\n0.790265 0.341428 0.131784 Al\n0.709735 0.158572 0.631784 Al\n0.221621 0.044817 0.316496 Al\n0.278379 0.455183 0.816496 Al\n0.778379 0.044817 0.316496 Al\n0.721621 0.455183 0.816496 Al\n0.231503 0.170832 0.007982 Al\n0.268497 0.329168 0.507982 Al\n0.768497 0.170832 0.007982 Al\n0.731503 0.329168 0.507982 Al\n0.219761 0.265687 0.320938 Al\n0.280239 0.234313 0.820938 Al\n0.780239 0.265687 0.320938 Al\n0.719761 0.234313 0.820938 Al\n0.220783 0.028640 0.865824 Al\n0.279217 0.471360 0.365824 Al\n0.779217 0.028640 0.865824 Al\n0.720783 0.471360 0.365824 Al\n0.000000 0.645885 0.583504 Co\n0.500000 0.854115 0.083504 Co\n0.000000 0.837449 0.100603 Co\n0.500000 0.662551 0.600603 Co\n0.000000 0.950705 0.409034 Co\n0.500000 0.549295 0.909034 Co\n0.000000 0.518739 0.897757 Co\n0.500000 0.981261 0.397757 Co\n0.000000 0.354115 0.416496 Co\n0.500000 0.145885 0.916496 Co\n0.000000 0.162551 0.899397 Co\n0.500000 0.337449 0.399397 Co\n0.000000 0.481261 0.102243 Co\n0.500000 0.018739 0.602243 Co\n0.000000 0.049295 0.590966 Co\n0.500000 0.450705 0.090966 Co\n0.222625 0.656743 0.322802 Co\n0.277375 0.843257 0.822802 Co\n0.777375 0.656743 0.322802 Co\n0.722625 0.843257 0.822802 Co\n0.222625 0.343257 0.677198 Co\n0.277375 0.156743 0.177198 Co\n0.777375 0.343257 0.677198 Co\n0.722625 0.156743 0.177198 Co\n",
"nsites": 102,
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"elements": [
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],
"chemical_system": "Al-Co",
"density": 3.98145465084436,
"density_atomic": 0.06949905924125457,
"volume": 1467.6457654761016,
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"formula_full": "Al78 Co24",
"formula_reduced": "Al13Co4",
"formula_anonymous": "A4B13",
"energy": -502.28260959,
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"updated_at": "2021-11-28T01:36:11.071000Z",
"spacegroup": 58
},
{
"id": "mp-771186",
"created_at": "2022-09-04T14:43:19.015024Z",
"structure_string": "Li4 Mn3 Ni3 P6 O24\n1.0\n8.457710 0.000000 0.000000\n3.918468 7.599332 0.000000\n3.919487 2.447165 7.204464\nLi Mn Ni P O\n4 3 3 6 24\ndirect\n0.250674 0.645743 0.851257 Li\n0.726044 0.353688 0.145830 Li\n0.355529 0.143567 0.725778 Li\n0.144627 0.722879 0.355008 Li\n0.983204 0.001114 0.996628 Mn\n0.145595 0.147147 0.151862 Mn\n0.512369 0.499290 0.495119 Mn\n0.643079 0.647081 0.643783 Ni\n0.857007 0.853697 0.852325 Ni\n0.355623 0.349995 0.353738 Ni\n0.952937 0.548755 0.255074 P\n0.548936 0.252389 0.954040 P\n0.253146 0.952827 0.550007 P\n0.754779 0.044135 0.455855 P\n0.447920 0.752857 0.043095 P\n0.051679 0.456286 0.755515 P\n0.526394 0.314578 0.106544 O\n0.319772 0.103795 0.523603 O\n0.105868 0.518046 0.323971 O\n0.952573 0.731466 0.085795 O\n0.988931 0.384393 0.194267 O\n0.758524 0.566326 0.403778 O\n0.738329 0.096432 0.928585 O\n0.540728 0.415858 0.768542 O\n0.822196 0.010648 0.606494 O\n0.400681 0.755360 0.567457 O\n0.912964 0.069815 0.253211 O\n0.610638 0.812870 0.993828 O\n0.383152 0.186291 0.998689 O\n0.099096 0.928573 0.744030 O\n0.601626 0.242114 0.428100 O\n0.190040 0.990169 0.387244 O\n0.428708 0.599049 0.240170 O\n0.247955 0.913393 0.072651 O\n0.247265 0.422852 0.600746 O\n0.040422 0.603598 0.816358 O\n0.066746 0.255614 0.916166 O\n0.884563 0.496041 0.705886 O\n0.697808 0.889241 0.478408 O\n0.451876 0.699024 0.893562 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Li4 Mn3 Ni3 P6 O24",
"formula_reduced": "Li4Mn3Ni3(PO4)6",
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"energy": -297.78191081,
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"spacegroup": 1
},
{
"id": "mp-1213828",
"created_at": "2022-09-04T14:43:19.017347Z",
"structure_string": "Ce2 Mg2 Ni8 H8\n1.0\n5.003686 0.000000 0.000000\n0.000000 5.430867 0.000000\n0.000000 0.000000 7.316745\nCe Mg Ni H\n2 2 8 8\ndirect\n0.000000 0.698243 0.488595 Ce\n0.500000 0.301757 0.988595 Ce\n0.000000 0.183829 0.710706 Mg\n0.500000 0.816171 0.210706 Mg\n0.000000 0.010947 0.091075 Ni\n0.500000 0.989053 0.591075 Ni\n0.000000 0.550466 0.112666 Ni\n0.500000 0.449534 0.612666 Ni\n0.253962 0.228580 0.365648 Ni\n0.246038 0.771420 0.865648 Ni\n0.753962 0.771420 0.865648 Ni\n0.746038 0.228580 0.365648 Ni\n0.000000 0.280811 0.995920 H\n0.500000 0.719189 0.495920 H\n0.000000 0.054127 0.312991 H\n0.500000 0.945873 0.812991 H\n0.257069 0.490858 0.243425 H\n0.242931 0.509142 0.743425 H\n0.757069 0.509142 0.743425 H\n0.742931 0.490858 0.243425 H\n",
"nsites": 20,
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"elements": [
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"density": 6.735205847506881,
"density_atomic": 0.10058954894535745,
"volume": 198.82781272699074,
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"formula_full": "Ce2 Mg2 Ni8 H8",
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"formula_anonymous": "ABC4D4",
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