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{
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{
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"formula_full": "Rb2 Al2 Si6 O16",
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{
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"created_at": "2022-09-04T14:42:08.852012Z",
"structure_string": "Mn12 O2 F22\n1.0\n5.284765 0.000000 0.000000\n0.000000 5.260704 0.000000\n0.000000 0.774201 15.746136\nMn O F\n12 2 22\ndirect\n0.046139 0.000000 0.000000 Mn\n0.984127 0.515049 0.167360 Mn\n0.982855 0.004795 0.332239 Mn\n0.992915 0.500000 0.500000 Mn\n0.982855 0.995205 0.667761 Mn\n0.984127 0.484951 0.832640 Mn\n0.490061 0.024795 0.159534 Mn\n0.457884 0.500000 0.000000 Mn\n0.472339 0.494346 0.667693 Mn\n0.496861 0.000000 0.500000 Mn\n0.472339 0.505654 0.332307 Mn\n0.490061 0.975205 0.840466 Mn\n0.258235 0.216086 0.060572 O\n0.258235 0.783914 0.939428 O\n0.218611 0.777739 0.260494 F\n0.222946 0.768286 0.592059 F\n0.222946 0.231714 0.407941 F\n0.218611 0.222261 0.739506 F\n0.314026 0.696219 0.106420 F\n0.264783 0.281472 0.237749 F\n0.274544 0.273540 0.572461 F\n0.314026 0.303781 0.893580 F\n0.264783 0.718528 0.762251 F\n0.274544 0.726460 0.427539 F\n0.730750 0.654958 0.927131 F\n0.723007 0.731471 0.589056 F\n0.718919 0.717347 0.249343 F\n0.730750 0.345042 0.072869 F\n0.723007 0.268529 0.410944 F\n0.718919 0.282653 0.750657 F\n0.769612 0.770008 0.420870 F\n0.813660 0.845939 0.090897 F\n0.764626 0.783986 0.761457 F\n0.769612 0.229992 0.579130 F\n0.813660 0.154061 0.909103 F\n0.764626 0.216014 0.238543 F\n",
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"spacegroup": 3
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{
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"structure_string": "Nb2 C2\n1.0\n1.857116 -3.216619 0.000000\n1.857116 3.216619 0.000000\n0.000000 0.000000 4.470340\nNb C\n2 2\ndirect\n0.666667 0.333333 0.750000 Nb\n0.333333 0.666667 0.250000 Nb\n0.666667 0.333333 0.250000 C\n0.333333 0.666667 0.750000 C\n",
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"updated_at": "2021-11-28T01:35:40.740000Z",
"spacegroup": 194
},
{
"id": "mp-30760",
"created_at": "2022-09-04T14:42:08.853605Z",
"structure_string": "Li3 Pb1\n1.0\n0.000000 3.345433 3.345433\n3.345433 0.000000 3.345433\n3.345433 3.345433 0.000000\nLi Pb\n3 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pb\n",
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"formula_full": "Li3 Pb1",
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},
{
"id": "mp-685618",
"created_at": "2022-09-04T14:42:08.864481Z",
"structure_string": "Fe4 Ag4 Te8\n1.0\n3.985385 0.000000 0.000000\n0.000000 8.218124 0.000000\n0.000000 0.000000 11.209819\nFe Ag Te\n4 4 8\ndirect\n0.500000 0.537328 0.158655 Fe\n0.000000 0.012424 0.311714 Fe\n0.000000 0.037328 0.841345 Fe\n0.500000 0.512424 0.688286 Fe\n0.000000 0.985953 0.582573 Ag\n0.000000 0.673333 0.017920 Ag\n0.500000 0.485953 0.417427 Ag\n0.500000 0.173333 0.982080 Ag\n0.500000 0.798738 0.293712 Te\n0.500000 0.864435 0.772567 Te\n0.500000 0.488411 0.914420 Te\n0.000000 0.639379 0.573996 Te\n0.000000 0.988411 0.085580 Te\n0.000000 0.298738 0.706288 Te\n0.000000 0.364435 0.227433 Te\n0.500000 0.139379 0.426004 Te\n",
"nsites": 16,
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"density": 7.578644960289602,
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"volume": 367.14834261761604,
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"formula_full": "Fe4 Ag4 Te8",
"formula_reduced": "FeAgTe2",
"formula_anonymous": "ABC2",
"energy": -71.21381501,
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},
{
"id": "mp-1226116",
"created_at": "2022-09-04T14:42:09.433081Z",
"structure_string": "Co2 Cu2 Ni2 S8\n1.0\n-3.344945 3.377783 4.746576\n3.344945 -3.377783 4.746576\n3.344945 3.377783 -4.746576\nCo Cu Ni S\n2 2 2 8\ndirect\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.876522 0.626522 0.250000 Cu\n0.123478 0.373478 0.750000 Cu\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.735532 0.759085 0.523553 S\n0.735532 0.211979 0.976447 S\n0.732530 0.760322 0.972208 S\n0.288114 0.760322 0.527792 S\n0.264468 0.240915 0.476447 S\n0.264468 0.788021 0.023553 S\n0.267470 0.239678 0.027792 S\n0.711886 0.239678 0.472208 S\n",
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"density": 4.790534757221691,
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"volume": 214.51672454826843,
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"formula_full": "Co2 Cu2 Ni2 S8",
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{
"id": "mp-765638",
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"structure_string": "Li8 Fe8 P8 O32\n1.0\n4.878465 0.000000 0.000000\n0.000000 8.078263 0.000000\n0.000000 0.000000 16.999894\nLi Fe P O\n8 8 8 32\ndirect\n0.941916 0.033876 0.442886 Li\n0.471210 0.129186 0.865328 Li\n0.971210 0.370814 0.365328 Li\n0.441916 0.466124 0.942886 Li\n0.941916 0.533876 0.057114 Li\n0.471210 0.629186 0.634672 Li\n0.971210 0.870814 0.134672 Li\n0.441916 0.966124 0.557114 Li\n0.600792 0.068653 0.282719 Fe\n0.482283 0.154161 0.056096 Fe\n0.982283 0.345839 0.556096 Fe\n0.100792 0.431347 0.782719 Fe\n0.600792 0.568653 0.217281 Fe\n0.482283 0.654161 0.443904 Fe\n0.982283 0.845839 0.943904 Fe\n0.100792 0.931347 0.717281 Fe\n0.944240 0.246405 0.179278 P\n0.429587 0.252133 0.438866 P\n0.929587 0.247867 0.938866 P\n0.444240 0.253595 0.679278 P\n0.944240 0.746405 0.320722 P\n0.429587 0.752133 0.061134 P\n0.929587 0.747867 0.561134 P\n0.444240 0.753595 0.820722 P\n0.774303 0.092858 0.148110 O\n0.277632 0.122526 0.489069 O\n0.785861 0.079073 0.958526 O\n0.316659 0.088144 0.649697 O\n0.246917 0.232276 0.154945 O\n0.744173 0.255738 0.455151 O\n0.899532 0.243866 0.269521 O\n0.876066 0.282473 0.850486 O\n0.376066 0.217527 0.350486 O\n0.399532 0.256134 0.769521 O\n0.244173 0.244262 0.955151 O\n0.746917 0.267724 0.654945 O\n0.816659 0.411856 0.149697 O\n0.285861 0.420927 0.458526 O\n0.777632 0.377474 0.989069 O\n0.274303 0.407142 0.648110 O\n0.774303 0.592858 0.351890 O\n0.277632 0.622526 0.010931 O\n0.785861 0.579073 0.541474 O\n0.316659 0.588144 0.850303 O\n0.246917 0.732276 0.345055 O\n0.744173 0.755738 0.044849 O\n0.899532 0.743866 0.230479 O\n0.876066 0.782473 0.649514 O\n0.376066 0.717527 0.149514 O\n0.399532 0.756134 0.730479 O\n0.244173 0.744262 0.544849 O\n0.746917 0.767724 0.845055 O\n0.816659 0.911856 0.350303 O\n0.285861 0.920927 0.041474 O\n0.777632 0.877474 0.510931 O\n0.274303 0.907142 0.851890 O\n",
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"formula_full": "Li8 Fe8 P8 O32",
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{
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"structure_string": "Cd1 Br2 N2\n1.0\n4.034899 -4.691682 0.000000\n4.034899 4.691682 0.000000\n0.000000 0.000000 3.908127\nCd Br N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.233355 0.233355 0.500000 Br\n0.766645 0.766645 0.500000 Br\n0.274189 0.725811 0.000000 N\n0.725811 0.274189 0.000000 N\n",
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{
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"structure_string": "Li1 Ho1 Se2\n1.0\n6.603872 -2.026594 0.000000\n6.603872 2.026594 0.000000\n5.981952 0.000000 3.454630\nLi Ho Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ho\n0.249312 0.249312 0.249312 Se\n0.750688 0.750688 0.750688 Se\n",
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{
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"created_at": "2022-09-04T14:42:09.010077Z",
"structure_string": "Al2 Zn2 Cr2 S8\n1.0\n-3.558958 3.560644 5.035856\n3.558958 -3.560644 5.035856\n3.558958 3.560644 -5.035856\nAl Zn Cr S\n2 2 2 8\ndirect\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.875547 0.625547 0.250000 Zn\n0.124453 0.374453 0.750000 Zn\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.739943 0.760479 0.520536 S\n0.739943 0.219407 0.979464 S\n0.740537 0.760230 0.980307 S\n0.279923 0.760230 0.519693 S\n0.260057 0.239521 0.479464 S\n0.260057 0.780593 0.020536 S\n0.259463 0.239770 0.019693 S\n0.720077 0.239770 0.480307 S\n",
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"volume_molar": 10.980132429827655,
"formula_full": "Al2 Zn2 Cr2 S8",
"formula_reduced": "AlZnCrS4",
"formula_anonymous": "ABCD4",
"energy": -78.90787629,
"energy_per_atom": -5.636276877857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.88387629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9986676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.102000Z",
"spacegroup": 74
},
{
"id": "mp-759419",
"created_at": "2022-09-04T14:42:09.025152Z",
"structure_string": "Li2 Sb2 P8 O24\n1.0\n5.972165 4.033053 0.000000\n-5.972165 4.033053 0.000000\n0.000000 3.836173 9.700263\nLi Sb P O\n2 2 8 24\ndirect\n0.859033 0.140967 0.750000 Li\n0.140967 0.859033 0.250000 Li\n0.132573 0.867427 0.750000 Sb\n0.867427 0.132573 0.250000 Sb\n0.762743 0.688274 0.551025 P\n0.269520 0.621742 0.010792 P\n0.378258 0.730480 0.489208 P\n0.688274 0.762743 0.051025 P\n0.311726 0.237257 0.948975 P\n0.621742 0.269520 0.510792 P\n0.730480 0.378258 0.989208 P\n0.237257 0.311726 0.448975 P\n0.809078 0.905864 0.905527 O\n0.937261 0.495920 0.874706 O\n0.810771 0.755512 0.670407 O\n0.905864 0.809078 0.405527 O\n0.295988 0.805793 0.896049 O\n0.495920 0.937261 0.374706 O\n0.339917 0.474837 0.939192 O\n0.720631 0.443151 0.583308 O\n0.755512 0.810771 0.170407 O\n0.556849 0.279369 0.916692 O\n0.525163 0.660083 0.560808 O\n0.805793 0.295988 0.396049 O\n0.194207 0.704012 0.603951 O\n0.474837 0.339917 0.439192 O\n0.443151 0.720631 0.083308 O\n0.244488 0.189229 0.829593 O\n0.279369 0.556849 0.416692 O\n0.660083 0.525163 0.060808 O\n0.504080 0.062739 0.625294 O\n0.704012 0.194207 0.103951 O\n0.094136 0.190922 0.594473 O\n0.189229 0.244488 0.329593 O\n0.062739 0.504080 0.125294 O\n0.190922 0.094136 0.094473 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.1597914936557387,
"density_atomic": 0.07704124075671498,
"volume": 467.28219387954505,
"volume_molar": 7.816775406067308,
"formula_full": "Li2 Sb2 P8 O24",
"formula_reduced": "LiSb(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -262.82015498,
"energy_per_atom": -7.3005598605555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.33215498,
"band_gap": 3.8493,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.399000Z",
"spacegroup": 15
}
]
}