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{
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{
"id": "mp-1209495",
"created_at": "2022-09-04T14:48:31.133073Z",
"structure_string": "Re12 Se16 Br12\n1.0\n9.294621 0.000000 0.000000\n1.216807 9.354191 0.000000\n1.475547 1.289093 13.080684\nRe Se Br\n12 16 12\ndirect\n0.690954 0.474275 0.946127 Re\n0.309046 0.525725 0.053873 Re\n0.478827 0.685829 0.933259 Re\n0.521173 0.314171 0.066741 Re\n0.443088 0.423091 0.881304 Re\n0.556912 0.576909 0.118696 Re\n0.888021 0.189462 0.501515 Re\n0.111979 0.810538 0.498485 Re\n0.832541 0.917591 0.507736 Re\n0.167459 0.082409 0.492264 Re\n0.990046 0.985599 0.643266 Re\n0.009954 0.014401 0.356734 Re\n0.601880 0.583757 0.770894 Se\n0.398120 0.416243 0.229106 Se\n0.954952 0.752087 0.371523 Se\n0.045048 0.247913 0.628477 Se\n0.641939 0.221051 0.901665 Se\n0.358061 0.778949 0.098335 Se\n0.282856 0.916510 0.358367 Se\n0.717144 0.083490 0.641633 Se\n0.258069 0.886657 0.629696 Se\n0.741931 0.113343 0.370304 Se\n0.236923 0.628595 0.879346 Se\n0.763077 0.371405 0.120654 Se\n0.934771 0.728151 0.645975 Se\n0.065229 0.271849 0.354025 Se\n0.725245 0.719509 0.990577 Se\n0.274755 0.280491 0.009423 Se\n0.640271 0.679439 0.266448 Br\n0.359729 0.320561 0.733552 Br\n0.976910 0.969495 0.837218 Br\n0.023090 0.030505 0.162782 Br\n0.600482 0.796792 0.515286 Br\n0.399518 0.203208 0.484714 Br\n0.951286 0.423958 0.864543 Br\n0.048714 0.576042 0.135457 Br\n0.449217 0.940698 0.845820 Br\n0.550783 0.059302 0.154180 Br\n0.738357 0.433064 0.503861 Br\n0.261643 0.566936 0.496139 Br\n",
"nsites": 40,
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"elements": [
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],
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"density": 6.507187870835063,
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"volume": 1137.2825436579847,
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"formula_full": "Re12 Se16 Br12",
"formula_reduced": "Re3Se4Br3",
"formula_anonymous": "A3B3C4",
"energy": -254.18060483,
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"updated_at": "2021-11-28T01:39:55.084000Z",
"spacegroup": 2
},
{
"id": "mp-1104241",
"created_at": "2022-09-04T14:48:31.148386Z",
"structure_string": "Li4 Mg2 H8\n1.0\n0.000000 0.000000 2.924929\n4.923627 0.000000 0.000000\n0.000000 9.300540 0.000000\nLi Mg H\n4 2 8\ndirect\n0.500000 0.982448 0.289465 Li\n0.500000 0.017552 0.710535 Li\n0.500000 0.482448 0.210535 Li\n0.500000 0.517552 0.789465 Li\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.705988 0.587110 H\n0.500000 0.294012 0.412890 H\n0.500000 0.205988 0.912890 H\n0.500000 0.794012 0.087110 H\n0.000000 0.717857 0.322984 H\n0.000000 0.282143 0.677016 H\n0.000000 0.217857 0.177016 H\n0.000000 0.782143 0.822984 H\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mg",
"H"
],
"chemical_system": "H-Li-Mg",
"density": 1.0468294422607662,
"density_atomic": 0.10452481263375916,
"volume": 133.93948907666652,
"volume_molar": 5.761446118158345,
"formula_full": "Li4 Mg2 H8",
"formula_reduced": "Li2MgH4",
"formula_anonymous": "AB2C4",
"energy": -43.44244692,
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"total_magnetization": 2.23e-05,
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"updated_at": "2021-11-28T01:39:47.687000Z",
"spacegroup": 55
},
{
"id": "mp-256",
"created_at": "2022-09-04T14:48:31.151858Z",
"structure_string": "La1 N1\n1.0\n0.000000 2.654574 2.654574\n2.654574 0.000000 2.654574\n2.654574 2.654574 0.000000\nLa N\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
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"elements": [
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"density": 6.786981166317754,
"density_atomic": 0.053458342698503365,
"volume": 37.412308332858075,
"volume_molar": 11.265109346849613,
"formula_full": "La1 N1",
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"formula_anonymous": "AB",
"energy": -16.24841847,
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"updated_at": "2021-11-28T01:39:52.827000Z",
"spacegroup": 225
},
{
"id": "mp-757129",
"created_at": "2022-09-04T14:48:31.154138Z",
"structure_string": "Li4 Fe2 C4 O12\n1.0\n0.000000 5.446146 8.260205\n2.701006 0.000000 8.260205\n2.701006 5.446146 0.000000\nLi Fe C O\n4 2 4 12\ndirect\n0.792753 0.565553 0.122877 Li\n0.127123 0.731183 0.457247 Li\n0.684447 0.457247 0.731183 Li\n0.518817 0.122877 0.565553 Li\n0.328193 0.171807 0.171807 Fe\n0.078193 0.921807 0.921807 Fe\n0.311933 0.981934 0.620883 C\n0.629117 0.164750 0.938067 C\n0.268066 0.938067 0.164750 C\n0.085250 0.620883 0.981934 C\n0.459831 0.728425 0.536918 O\n0.055356 0.190095 0.864935 O\n0.427017 0.014702 0.454375 O\n0.795625 0.146095 0.822983 O\n0.385065 0.360386 0.194644 O\n0.713082 0.975175 0.790169 O\n0.521575 0.790169 0.975175 O\n0.059905 0.194644 0.360386 O\n0.235298 0.822983 0.146095 O\n0.103905 0.454375 0.014702 O\n0.889614 0.864935 0.190095 O\n0.274825 0.536918 0.728425 O\n",
"nsites": 22,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.593064538079948,
"density_atomic": 0.0905288556989501,
"volume": 243.01643746785086,
"volume_molar": 6.652178151932436,
"formula_full": "Li4 Fe2 C4 O12",
"formula_reduced": "Li2Fe(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -164.33523125,
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"updated_at": "2021-11-28T01:39:58.041000Z",
"spacegroup": 43
},
{
"id": "mp-1033335",
"created_at": "2022-09-04T14:48:31.162702Z",
"structure_string": "Mg6 Nb1 Cd1 O8\n1.0\n8.963193 0.000000 -0.000000\n0.000000 4.428693 0.000000\n0.000000 0.000000 4.428693\nMg Nb Cd O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252569 0.000000 0.500000 Mg\n0.747431 -0.000000 0.500000 Mg\n0.252569 0.500000 -0.000000 Mg\n0.747431 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Nb\n0.500000 0.000000 -0.000000 Cd\n0.241823 0.000000 -0.000000 O\n0.758177 -0.000000 0.000000 O\n0.248121 0.500000 0.500000 O\n0.751879 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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"elements": [
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"Nb",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-Nb-O",
"density": 4.525848009633379,
"density_atomic": 0.09101355602934524,
"volume": 175.79798766286163,
"volume_molar": 6.6167514189406,
"formula_full": "Mg6 Nb1 Cd1 O8",
"formula_reduced": "Mg6NbCdO8",
"formula_anonymous": "ABC6D8",
"energy": -99.98948449,
"energy_per_atom": -6.249342780625,
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"updated_at": "2021-11-28T01:39:54.379000Z",
"spacegroup": 123
},
{
"id": "mp-775232",
"created_at": "2022-09-04T14:48:31.175130Z",
"structure_string": "Li2 Cr8 P6 O24\n1.0\n-3.432693 3.432693 9.566209\n3.432693 -3.432693 9.566209\n3.432693 3.432693 -9.566209\nLi Cr P O\n2 8 6 24\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.375000 0.372417 0.497417 Cr\n0.775298 0.775298 0.000000 Cr\n0.627583 0.125000 0.002583 Cr\n0.875000 0.877583 0.502583 Cr\n0.224702 0.224702 0.000000 Cr\n0.525298 0.025298 0.500000 Cr\n0.974702 0.474702 0.500000 Cr\n0.122417 0.625000 0.997417 Cr\n0.000000 0.000000 0.000000 P\n0.875000 0.480867 0.105867 P\n0.375000 0.769133 0.894133 P\n0.230867 0.125000 0.605867 P\n0.750000 0.250000 0.500000 P\n0.519133 0.625000 0.394133 P\n0.231264 0.092899 0.240499 O\n0.674852 0.341880 0.806800 O\n0.075148 0.381948 0.167028 O\n0.618052 0.785080 0.693200 O\n0.278748 0.559855 0.715721 O\n0.471252 0.686974 0.781108 O\n0.905866 0.690145 0.218892 O\n0.844134 0.563026 0.284279 O\n0.091880 0.924852 0.306800 O\n0.907101 0.147600 0.138365 O\n0.440145 0.155866 0.718892 O\n0.214920 0.908120 0.832972 O\n0.535080 0.868052 0.193200 O\n0.313026 0.094134 0.784279 O\n0.740766 0.102400 0.259501 O\n0.897600 0.157101 0.638365 O\n0.852400 0.990766 0.759501 O\n0.131948 0.325148 0.667028 O\n0.658120 0.464920 0.332972 O\n0.518736 0.259234 0.361635 O\n0.842899 0.481264 0.740499 O\n0.309855 0.528748 0.215721 O\n0.436974 0.721252 0.281108 O\n0.009234 0.768736 0.861635 O\n",
"nsites": 40,
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"elements": [
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"P",
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],
"chemical_system": "Cr-Li-O-P",
"density": 3.6816277031167517,
"density_atomic": 0.08871360059675835,
"volume": 450.8891503774859,
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"formula_full": "Li2 Cr8 P6 O24",
"formula_reduced": "LiCr4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -328.75029166,
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{
"id": "mp-1027119",
"created_at": "2022-09-04T14:48:31.177354Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.673285 -2.898215 0.000000\n1.673285 2.898215 0.000000\n0.000000 0.000000 38.107397\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.707620 Te\n0.333333 0.666667 0.607508 Te\n0.333333 0.666667 0.093934 Mo\n0.333333 0.666667 0.469617 Mo\n0.666667 0.333333 0.281794 W\n0.666667 0.333333 0.657579 W\n0.333333 0.666667 0.325751 Se\n0.666667 0.333333 0.425892 Se\n0.666667 0.333333 0.513372 Se\n0.333333 0.666667 0.237818 Se\n0.666667 0.333333 0.054136 S\n0.666667 0.333333 0.133727 S\n",
"nsites": 12,
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],
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"volume": 369.6066681842737,
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"formula_full": "Te2 Mo2 W2 Se4 S2",
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"spacegroup": 156
},
{
"id": "mp-1222363",
"created_at": "2022-09-04T14:48:31.227192Z",
"structure_string": "Li1 La4 Al1 O8\n1.0\n2.691256 -6.348009 0.000000\n2.691256 6.348009 0.000000\n0.000000 0.000000 5.394933\nLi La Al O\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.362896 0.637104 0.000000 La\n0.863871 0.136129 0.500000 La\n0.136129 0.863871 0.500000 La\n0.637104 0.362896 0.000000 La\n0.500000 0.500000 0.500000 Al\n0.180361 0.819639 0.000000 O\n0.670408 0.329592 0.500000 O\n0.329592 0.670408 0.500000 O\n0.819639 0.180361 0.000000 O\n0.257393 0.257393 0.260832 O\n0.742607 0.742607 0.739168 O\n0.257393 0.257393 0.739168 O\n0.742607 0.742607 0.260832 O\n",
"nsites": 14,
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"elements": [
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"Al",
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],
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"density_atomic": 0.07594854175085851,
"volume": 184.33533649567073,
"volume_molar": 7.929238167277816,
"formula_full": "Li1 La4 Al1 O8",
"formula_reduced": "LiLa4AlO8",
"formula_anonymous": "ABC4D8",
"energy": -115.29419208,
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{
"id": "mp-831167",
"created_at": "2022-09-04T14:48:31.184179Z",
"structure_string": "Li4 Mn4 P16 O48\n1.0\n13.052496 0.000000 0.000000\n0.000000 7.371036 0.000000\n0.000000 7.291665 9.466607\nLi Mn P O\n4 4 16 48\ndirect\n0.212459 0.952000 0.025525 Li\n0.712459 0.048000 0.474475 Li\n0.287541 0.952000 0.525525 Li\n0.787541 0.048000 0.974475 Li\n0.288948 0.564703 0.431091 Mn\n0.788948 0.435297 0.068909 Mn\n0.211052 0.564703 0.931091 Mn\n0.711052 0.435297 0.568909 Mn\n0.622081 0.819706 0.255908 P\n0.126598 0.417592 0.695926 P\n0.907397 0.460371 0.708552 P\n0.902110 0.064738 0.229853 P\n0.402110 0.935262 0.270147 P\n0.407397 0.539629 0.791448 P\n0.626598 0.582408 0.804074 P\n0.122081 0.180294 0.244092 P\n0.877919 0.819706 0.755908 P\n0.373402 0.417592 0.195926 P\n0.592603 0.460371 0.208552 P\n0.597890 0.064738 0.729853 P\n0.097890 0.935262 0.770147 P\n0.092603 0.539629 0.291448 P\n0.873402 0.582408 0.304074 P\n0.377919 0.180294 0.744092 P\n0.877846 0.813189 0.294024 O\n0.895469 0.212108 0.825881 O\n0.416066 0.398217 0.731267 O\n0.325060 0.840625 0.220275 O\n0.693788 0.966885 0.136550 O\n0.135704 0.355436 0.839299 O\n0.649885 0.734905 0.403169 O\n0.892691 0.237303 0.067831 O\n0.514320 0.960360 0.213982 O\n0.015544 0.526973 0.625810 O\n0.206310 0.566904 0.584853 O\n0.328024 0.426113 0.910126 O\n0.828024 0.573887 0.589874 O\n0.014320 0.039640 0.286018 O\n0.706310 0.433096 0.915147 O\n0.392691 0.762697 0.432169 O\n0.515544 0.473027 0.874190 O\n0.149885 0.265095 0.096831 O\n0.635704 0.644564 0.660701 O\n0.193788 0.033115 0.363450 O\n0.825060 0.159375 0.279725 O\n0.916066 0.601783 0.768733 O\n0.377846 0.186811 0.205976 O\n0.395469 0.787892 0.674119 O\n0.604531 0.212108 0.325881 O\n0.622154 0.813189 0.794024 O\n0.083934 0.398217 0.231267 O\n0.174940 0.840625 0.720275 O\n0.806212 0.966885 0.636550 O\n0.364296 0.355436 0.339299 O\n0.850115 0.734905 0.903169 O\n0.484456 0.526973 0.125810 O\n0.607309 0.237303 0.567831 O\n0.293690 0.566904 0.084853 O\n0.985680 0.960360 0.713982 O\n0.171976 0.426113 0.410126 O\n0.671976 0.573887 0.089874 O\n0.793690 0.433096 0.415147 O\n0.984456 0.473027 0.374190 O\n0.485680 0.039640 0.786018 O\n0.107309 0.762697 0.932169 O\n0.350115 0.265095 0.596831 O\n0.864296 0.644564 0.160701 O\n0.306212 0.033115 0.863450 O\n0.674940 0.159375 0.779725 O\n0.583934 0.601783 0.268733 O\n0.104531 0.787892 0.174119 O\n0.122154 0.186811 0.705976 O\n",
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"elements": [
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"density": 2.754967842666509,
"density_atomic": 0.07905257980979404,
"volume": 910.7862156205018,
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"formula_full": "Li4 Mn4 P16 O48",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -547.7695142,
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