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{
"id": "mp-1026863",
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"structure_string": "Mg14 Cu1 Si1\n1.0\n3.086594 -5.346137 0.000000\n3.086594 5.346137 0.000000\n0.000000 0.000000 10.183965\nMg Cu Si\n14 1 1\ndirect\n0.998998 0.499499 0.000000 Mg\n0.999434 0.499717 0.500000 Mg\n0.500501 0.001002 0.000000 Mg\n0.500283 0.000566 0.500000 Mg\n0.500501 0.499499 0.000000 Mg\n0.500283 0.499717 0.500000 Mg\n0.162361 0.837639 0.247453 Mg\n0.162361 0.837639 0.752547 Mg\n0.162361 0.324723 0.247453 Mg\n0.162361 0.324723 0.752547 Mg\n0.675277 0.837639 0.247453 Mg\n0.675277 0.837639 0.752547 Mg\n0.666667 0.333333 0.248442 Mg\n0.666667 0.333333 0.751558 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Si\n",
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{
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"structure_string": "Pr6 Nb2 Sb10\n1.0\n4.756398 -8.238323 0.000000\n4.756398 8.238323 0.000000\n0.000000 0.000000 6.277668\nPr Nb Sb\n6 2 10\ndirect\n0.620040 0.000000 0.250000 Pr\n0.379960 0.000000 0.750000 Pr\n0.000000 0.620040 0.250000 Pr\n0.000000 0.379960 0.750000 Pr\n0.379960 0.379960 0.250000 Pr\n0.620040 0.620040 0.750000 Pr\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.259456 0.000000 0.250000 Sb\n0.740544 0.000000 0.750000 Sb\n0.000000 0.259456 0.250000 Sb\n0.000000 0.740544 0.750000 Sb\n0.740544 0.740544 0.250000 Sb\n0.259456 0.259456 0.750000 Sb\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.500000 Sb\n",
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{
"id": "mp-1191705",
"created_at": "2022-09-04T14:43:53.572343Z",
"structure_string": "Er8 Si12 Rh4\n1.0\n4.079035 -7.065096 0.000000\n4.079035 7.065096 0.000000\n0.000000 0.000000 7.847440\nEr Si Rh\n8 12 4\ndirect\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.495512 0.504488 0.250000 Er\n0.495512 0.991024 0.250000 Er\n0.008976 0.504488 0.250000 Er\n0.504488 0.495512 0.750000 Er\n0.991024 0.495512 0.750000 Er\n0.504488 0.008976 0.750000 Er\n0.833885 0.166115 0.498511 Si\n0.833885 0.667771 0.498511 Si\n0.332229 0.166115 0.498511 Si\n0.833885 0.166115 0.001489 Si\n0.833885 0.667771 0.001489 Si\n0.332229 0.166115 0.001489 Si\n0.166115 0.833885 0.998511 Si\n0.667771 0.833885 0.998511 Si\n0.166115 0.332229 0.998511 Si\n0.166115 0.833885 0.501489 Si\n0.667771 0.833885 0.501489 Si\n0.166115 0.332229 0.501489 Si\n0.666667 0.333333 0.485346 Rh\n0.666667 0.333333 0.014654 Rh\n0.333333 0.666667 0.985346 Rh\n0.333333 0.666667 0.514654 Rh\n",
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{
"id": "mp-1222847",
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{
"id": "mp-1224123",
"created_at": "2022-09-04T14:43:53.580792Z",
"structure_string": "Ho1 Al1 Ni4\n1.0\n2.509643 -4.346828 0.000000\n2.509643 4.346828 0.000000\n0.000000 0.000000 3.852045\nHo Al Ni\n1 1 4\ndirect\n0.666667 0.333333 0.000000 Ho\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.000000 Ni\n0.168417 0.336834 0.500000 Ni\n0.663166 0.831583 0.500000 Ni\n0.168417 0.831583 0.500000 Ni\n",
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{
"id": "mp-556276",
"created_at": "2022-09-04T14:43:53.598909Z",
"structure_string": "Mo8 P8 Pb4 O48\n1.0\n12.580860 0.000000 0.000000\n0.000000 6.434620 0.000000\n0.000000 0.354733 12.065761\nMo P Pb O\n8 8 4 48\ndirect\n0.871180 0.248871 0.904457 Mo\n0.371180 0.751129 0.595543 Mo\n0.384825 0.252681 0.901861 Mo\n0.628820 0.248871 0.404457 Mo\n0.615175 0.747319 0.098139 Mo\n0.128820 0.751129 0.095543 Mo\n0.884825 0.747319 0.598139 Mo\n0.115175 0.252681 0.401861 Mo\n0.436438 0.244178 0.612315 P\n0.375482 0.755804 0.960190 P\n0.063562 0.244178 0.112315 P\n0.936438 0.755822 0.887685 P\n0.624518 0.244196 0.039810 P\n0.124518 0.755804 0.460190 P\n0.875482 0.244196 0.539810 P\n0.563562 0.755822 0.387685 P\n0.622778 0.009778 0.768328 Pb\n0.877222 0.009778 0.268328 Pb\n0.377222 0.990222 0.231672 Pb\n0.122778 0.990222 0.731672 Pb\n0.990437 0.236005 0.830992 O\n0.908210 0.443974 0.601785 O\n0.744935 0.236717 0.024510 O\n0.357163 0.066803 0.586264 O\n0.365035 0.218808 0.044473 O\n0.490437 0.763995 0.669008 O\n0.257547 0.244307 0.846814 O\n0.546348 0.205820 0.561184 O\n0.453652 0.794180 0.438816 O\n0.382789 0.446500 0.568061 O\n0.865035 0.781192 0.455527 O\n0.642837 0.933197 0.413736 O\n0.724959 0.267920 0.299650 O\n0.882789 0.553500 0.931939 O\n0.953652 0.205820 0.061184 O\n0.408210 0.556026 0.898215 O\n0.255065 0.763283 0.975490 O\n0.042086 0.250957 0.239102 O\n0.591790 0.443974 0.101785 O\n0.587295 0.058953 0.117274 O\n0.564023 0.238075 0.928091 O\n0.912705 0.058953 0.617274 O\n0.009563 0.763995 0.169008 O\n0.857163 0.933197 0.913736 O\n0.935977 0.238075 0.428091 O\n0.457914 0.250957 0.739102 O\n0.244935 0.763283 0.475490 O\n0.775041 0.267920 0.799650 O\n0.224959 0.732080 0.200350 O\n0.142837 0.066803 0.086264 O\n0.091790 0.556026 0.398215 O\n0.435977 0.761925 0.071909 O\n0.046348 0.794180 0.938816 O\n0.117211 0.446500 0.068061 O\n0.634965 0.781192 0.955527 O\n0.064023 0.761925 0.571909 O\n0.742453 0.755693 0.153186 O\n0.957914 0.749043 0.760898 O\n0.757547 0.755693 0.653186 O\n0.617211 0.553500 0.431939 O\n0.275041 0.732080 0.700350 O\n0.509563 0.236005 0.330992 O\n0.755065 0.236717 0.524510 O\n0.134965 0.218808 0.544473 O\n0.542086 0.749043 0.260898 O\n0.242453 0.244307 0.346814 O\n0.412705 0.941047 0.882726 O\n0.087295 0.941047 0.382726 O\n",
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{
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"structure_string": "Te12 Ir2 Br6\n1.0\n5.592063 -7.778729 0.000000\n5.592063 7.778729 0.000000\n-5.228386 0.000000 8.027688\nTe Ir Br\n12 2 6\ndirect\n0.932086 0.171408 0.183516 Te\n0.183516 0.932086 0.171408 Te\n0.171408 0.183516 0.932086 Te\n0.683516 0.671408 0.432086 Te\n0.432086 0.683516 0.671408 Te\n0.671408 0.432086 0.683516 Te\n0.067914 0.828592 0.816484 Te\n0.816484 0.067914 0.828592 Te\n0.828592 0.816484 0.067914 Te\n0.316484 0.328592 0.567914 Te\n0.567914 0.316484 0.328592 Te\n0.328592 0.567914 0.316484 Te\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n0.988573 0.511427 0.250000 Br\n0.250000 0.988573 0.511427 Br\n0.511427 0.250000 0.988573 Br\n0.750000 0.011427 0.488573 Br\n0.488573 0.750000 0.011427 Br\n0.011427 0.488573 0.750000 Br\n",
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{
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{
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.29825412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.546000Z",
"spacegroup": 225
},
{
"id": "mp-1237191",
"created_at": "2022-09-04T14:43:53.703928Z",
"structure_string": "Li4 H7 Rh1 S3 O13\n1.0\n5.859852 -3.941116 0.000000\n5.859852 3.941116 0.000000\n3.209206 0.000000 6.290569\nLi H Rh S O\n4 7 1 3 13\ndirect\n0.837635 0.837635 0.837635 Li\n0.446462 0.540339 0.112578 Li\n0.112578 0.446462 0.540339 Li\n0.540339 0.112578 0.446462 Li\n0.327070 0.910028 0.156510 H\n0.156510 0.327070 0.910028 H\n0.910028 0.156510 0.327070 H\n0.427703 0.945869 0.907488 H\n0.907488 0.427703 0.945869 H\n0.945869 0.907488 0.427703 H\n0.595429 0.595429 0.595429 H\n0.003962 0.003962 0.003962 Rh\n0.891988 0.538320 0.224085 S\n0.224085 0.891988 0.538320 S\n0.538320 0.224085 0.891988 S\n0.732781 0.603997 0.092144 O\n0.092144 0.732781 0.603997 O\n0.603997 0.092144 0.732781 O\n0.046126 0.680754 0.079158 O\n0.079158 0.046126 0.680754 O\n0.680754 0.079158 0.046126 O\n0.425681 0.787765 0.609960 O\n0.609960 0.425681 0.787765 O\n0.787765 0.609960 0.425681 O\n0.323200 0.878868 0.033242 O\n0.033242 0.323200 0.878868 O\n0.878868 0.033242 0.323200 O\n0.354959 0.354959 0.354959 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"H",
"Rh",
"S",
"O"
],
"chemical_system": "H-Li-O-Rh-S",
"density": 2.525569803319865,
"density_atomic": 0.09636786560479953,
"volume": 290.5532858310549,
"volume_molar": 6.249117091268308,
"formula_full": "Li4 H7 Rh1 S3 O13",
"formula_reduced": "Li4H7RhS3O13",
"formula_anonymous": "AB3C4D7E13",
"energy": -155.09138427000002,
"energy_per_atom": -5.538978009642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.16038427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.593000Z",
"spacegroup": 146
}
]
}