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"results": [
{
"id": "mp-1203541",
"created_at": "2022-09-04T14:46:16.627085Z",
"structure_string": "K4 Ga4 Se8 O24\n1.0\n5.422278 0.000000 0.000000\n0.000000 7.428811 0.000000\n0.000000 0.000000 15.245269\nK Ga Se O\n4 4 8 24\ndirect\n0.250000 0.074126 0.889416 K\n0.250000 0.425874 0.389416 K\n0.750000 0.925874 0.110584 K\n0.750000 0.574126 0.610584 K\n0.750000 0.690966 0.872363 Ga\n0.750000 0.809034 0.372363 Ga\n0.250000 0.309034 0.127637 Ga\n0.250000 0.190966 0.627637 Ga\n0.250000 0.615277 0.976752 Se\n0.250000 0.884723 0.476752 Se\n0.750000 0.384723 0.023248 Se\n0.750000 0.115277 0.523248 Se\n0.250000 0.493998 0.774704 Se\n0.250000 0.006002 0.274704 Se\n0.750000 0.506002 0.225296 Se\n0.750000 0.993998 0.725296 Se\n0.250000 0.570936 0.088634 O\n0.250000 0.929064 0.588634 O\n0.750000 0.429064 0.911366 O\n0.750000 0.070936 0.411366 O\n0.002680 0.761635 0.966853 O\n0.497320 0.738365 0.466853 O\n0.502680 0.238365 0.033147 O\n0.997320 0.261635 0.533147 O\n0.997320 0.238365 0.033147 O\n0.502680 0.261635 0.533147 O\n0.497320 0.761635 0.966853 O\n0.002680 0.738365 0.466853 O\n0.250000 0.450123 0.662790 O\n0.250000 0.049877 0.162790 O\n0.750000 0.549877 0.337210 O\n0.750000 0.950123 0.837210 O\n0.004885 0.643856 0.779391 O\n0.495115 0.856144 0.279391 O\n0.504885 0.356144 0.220609 O\n0.995115 0.143856 0.720609 O\n0.995115 0.356144 0.220609 O\n0.504885 0.143856 0.720609 O\n0.495115 0.643856 0.779391 O\n0.004885 0.856144 0.279391 O\n",
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},
{
"id": "mp-1176039",
"created_at": "2022-09-04T14:46:16.645537Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.979396 0.000000 0.000000\n-0.469899 5.965405 0.000000\n-0.280689 -0.230956 16.154728\nLi Mn Co O\n9 2 5 16\ndirect\n0.996185 0.495193 0.004762 Li\n0.495565 0.760621 0.129351 Li\n0.001126 0.006302 0.245568 Li\n0.501846 0.249003 0.873180 Li\n0.999280 0.000272 0.749442 Li\n0.500351 0.748191 0.625654 Li\n0.000363 0.500184 0.499426 Li\n0.501398 0.251552 0.372427 Li\n0.508385 0.239839 0.128383 Li\n0.996658 0.005200 0.003988 Mn\n0.999846 0.999004 0.499428 Mn\n0.003671 0.491099 0.244254 Co\n0.501650 0.748342 0.373094 Co\n0.497759 0.252456 0.625696 Co\n0.000021 0.500249 0.750622 Co\n0.488692 0.752497 0.874090 Co\n0.470274 0.777751 0.994534 O\n0.005633 0.996252 0.115869 O\n0.526861 0.271092 0.250479 O\n0.025599 0.513556 0.870699 O\n0.526162 0.263649 0.744821 O\n0.027141 0.012119 0.621576 O\n0.528897 0.752147 0.493569 O\n0.026539 0.513425 0.364942 O\n0.526047 0.218366 0.999475 O\n0.998148 0.504363 0.136755 O\n0.477165 0.735982 0.256051 O\n0.968421 0.984388 0.879335 O\n0.477111 0.735626 0.755831 O\n0.974729 0.488441 0.631967 O\n0.472400 0.245900 0.506146 O\n0.976076 0.986935 0.378586 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.181387921440504,
"density_atomic": 0.11145053663217358,
"volume": 287.1228884757315,
"volume_molar": 5.40342015568324,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.03632041,
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"updated_at": "2021-11-28T01:37:27.623000Z",
"spacegroup": 1
},
{
"id": "mp-4238",
"created_at": "2022-09-04T14:46:16.651427Z",
"structure_string": "Mn3 Fe3 As3\n1.0\n3.131534 -5.423976 0.000000\n3.131534 5.423976 0.000000\n0.000000 0.000000 3.450024\nMn Fe As\n3 3 3\ndirect\n0.594506 0.000000 0.500000 Mn\n0.405494 0.405494 0.500000 Mn\n0.000000 0.594506 0.500000 Mn\n0.254962 0.000000 0.000000 Fe\n0.745038 0.745038 0.000000 Fe\n0.000000 0.254962 0.000000 Fe\n0.333333 0.666667 0.000000 As\n0.666667 0.333333 0.000000 As\n0.000000 0.000000 0.500000 As\n",
"nsites": 9,
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"elements": [
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"Fe",
"As"
],
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"density": 7.893436445452101,
"density_atomic": 0.07679191660131143,
"volume": 117.19983558590202,
"volume_molar": 7.8421545216351,
"formula_full": "Mn3 Fe3 As3",
"formula_reduced": "MnFeAs",
"formula_anonymous": "ABC",
"energy": -68.66334813,
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"updated_at": "2021-11-28T01:37:29.889000Z",
"spacegroup": 189
},
{
"id": "mp-1184469",
"created_at": "2022-09-04T14:46:16.653145Z",
"structure_string": "Gd3 Y1\n1.0\n5.045199 0.000000 0.000000\n0.000000 5.045199 0.000000\n0.000000 0.000000 5.045199\nGd Y\n3 1\ndirect\n0.000000 0.500000 0.500000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.000000 Y\n",
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"elements": [
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],
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"volume": 128.42066158329405,
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"formula_full": "Gd3 Y1",
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"formula_anonymous": "AB3",
"energy": -48.55488193,
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"updated_at": "2021-11-28T01:37:34.091000Z",
"spacegroup": 221
},
{
"id": "mp-1228512",
"created_at": "2022-09-04T14:46:16.659723Z",
"structure_string": "Ba3 Fe4 P8 Pb1 O28\n1.0\n5.590769 0.000000 0.000000\n0.009029 8.534854 0.000000\n0.211762 0.101816 13.009173\nBa Fe P Pb O\n3 4 8 1 28\ndirect\n0.219695 0.356619 0.217589 Ba\n0.280635 0.857083 0.281886 Ba\n0.779912 0.644408 0.781898 Ba\n0.185185 0.342436 0.891417 Fe\n0.685058 0.156643 0.392185 Fe\n0.812933 0.656164 0.109201 Fe\n0.315693 0.843911 0.609182 Fe\n0.243008 0.955625 0.837973 P\n0.743321 0.547674 0.340213 P\n0.756529 0.048051 0.160077 P\n0.256702 0.447523 0.660255 P\n0.687739 0.308552 0.015445 P\n0.187848 0.190381 0.517808 P\n0.311277 0.691860 0.983309 P\n0.812525 0.808567 0.484272 P\n0.713359 0.151017 0.718042 Pb\n0.803670 0.325013 0.907686 O\n0.299884 0.174922 0.409397 O\n0.194573 0.676180 0.090895 O\n0.695908 0.822486 0.591391 O\n0.415948 0.332428 0.018385 O\n0.915143 0.166767 0.523053 O\n0.583560 0.669034 0.981755 O\n0.084559 0.831497 0.481842 O\n0.509914 0.414243 0.698201 O\n0.008754 0.076835 0.197735 O\n0.491453 0.576441 0.301820 O\n0.988646 0.932179 0.799950 O\n0.311232 0.127529 0.853653 O\n0.803439 0.373886 0.355450 O\n0.695586 0.875115 0.145346 O\n0.202937 0.622288 0.647174 O\n0.259100 0.872994 0.950950 O\n0.762946 0.627226 0.452553 O\n0.737382 0.127151 0.046788 O\n0.237022 0.372411 0.546978 O\n0.433677 0.877472 0.767814 O\n0.934632 0.622997 0.268446 O\n0.566188 0.124640 0.231256 O\n0.062413 0.371669 0.730697 O\n0.810931 0.410748 0.096819 O\n0.318690 0.088659 0.598143 O\n0.190527 0.587858 0.902380 O\n0.689864 0.912817 0.402690 O\n",
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],
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"density": 4.115119828983285,
"density_atomic": 0.07088189873981822,
"volume": 620.7508656266117,
"volume_molar": 8.496020658398413,
"formula_full": "Ba3 Fe4 P8 Pb1 O28",
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"energy": -344.60963411,
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"updated_at": "2021-11-28T01:37:23.133000Z",
"spacegroup": 1
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{
"id": "mp-504425",
"created_at": "2022-09-04T14:46:16.752722Z",
"structure_string": "Nb24 As8\n1.0\n10.375627 0.000000 0.000000\n0.000000 10.375627 0.000000\n0.000000 0.000000 5.241860\nNb As\n24 8\ndirect\n0.405918 0.915509 0.477494 Nb\n0.415509 0.094082 0.977494 Nb\n0.584491 0.905918 0.977494 Nb\n0.594082 0.084491 0.477494 Nb\n0.094082 0.584491 0.022506 Nb\n0.084491 0.405918 0.522506 Nb\n0.915509 0.594082 0.522506 Nb\n0.905918 0.415509 0.022506 Nb\n0.011493 0.851193 0.268065 Nb\n0.351193 0.488507 0.768065 Nb\n0.648807 0.511493 0.768065 Nb\n0.988507 0.148807 0.268065 Nb\n0.488507 0.648807 0.231935 Nb\n0.148807 0.011493 0.731935 Nb\n0.851193 0.988507 0.731935 Nb\n0.511493 0.351193 0.231935 Nb\n0.286554 0.806050 0.990987 Nb\n0.306050 0.213446 0.490987 Nb\n0.693950 0.786554 0.490987 Nb\n0.713446 0.193950 0.990987 Nb\n0.213446 0.693950 0.509013 Nb\n0.193950 0.286554 0.009013 Nb\n0.806050 0.713446 0.009013 Nb\n0.786554 0.306050 0.509013 Nb\n0.021237 0.793357 0.769892 As\n0.293357 0.478763 0.269892 As\n0.706643 0.521237 0.269892 As\n0.978763 0.206643 0.769892 As\n0.478763 0.706643 0.730108 As\n0.206643 0.021237 0.230108 As\n0.793357 0.978763 0.230108 As\n0.521237 0.293357 0.730108 As\n",
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"volume": 564.3052865322921,
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"formula_full": "Nb24 As8",
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{
"id": "mp-1358782",
"created_at": "2022-09-04T14:46:16.659958Z",
"structure_string": "Li2 Sn2 P8 O24\n1.0\n7.613981 0.000000 0.000000\n-2.668234 7.151354 0.000000\n-1.698904 -4.104705 9.253485\nLi Sn P O\n2 2 8 24\ndirect\n0.248653 0.002151 0.751248 Li\n0.751347 0.997849 0.248752 Li\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.996105 0.681823 0.309691 P\n0.265774 0.726353 0.475529 P\n0.699543 0.741107 0.024076 P\n0.506476 0.692642 0.811597 P\n0.493524 0.307358 0.188403 P\n0.300457 0.258893 0.975924 P\n0.734226 0.273647 0.524471 P\n0.003895 0.318177 0.690309 P\n0.037714 0.656512 0.163085 O\n0.131805 0.802745 0.571981 O\n0.183085 0.682865 0.349974 O\n0.490825 0.834738 0.407786 O\n0.307036 0.709871 0.828814 O\n0.208177 0.504983 0.566925 O\n0.122688 0.292652 0.074951 O\n0.739044 0.897634 0.092001 O\n0.569478 0.773329 0.932216 O\n0.677977 0.796127 0.664823 O\n0.528612 0.532188 0.147479 O\n0.042763 0.139251 0.671617 O\n0.957237 0.860749 0.328383 O\n0.471388 0.467812 0.852521 O\n0.322023 0.203873 0.335177 O\n0.430522 0.226671 0.067784 O\n0.260956 0.102366 0.907999 O\n0.877312 0.707348 0.925049 O\n0.791823 0.495017 0.433075 O\n0.692964 0.290129 0.171186 O\n0.509175 0.165262 0.592214 O\n0.816915 0.317135 0.650026 O\n0.868195 0.197255 0.428019 O\n0.962286 0.343488 0.836915 O\n",
"nsites": 36,
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"elements": [
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"density_atomic": 0.07144915716472101,
"volume": 503.85478889561324,
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"formula_full": "Li2 Sn2 P8 O24",
"formula_reduced": "LiSn(PO3)4",
"formula_anonymous": "ABC4D12",
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"updated_at": "2021-11-28T01:37:27.810000Z",
"spacegroup": 2
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{
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