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{
"id": "mp-1197287",
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"structure_string": "Ge12 S24\n1.0\n22.866118 0.000000 0.000000\n0.000000 6.963847 0.000000\n0.000000 3.357889 6.102630\nGe S\n12 24\ndirect\n0.012176 0.002219 0.000272 Ge\n0.987824 0.502219 0.000272 Ge\n0.262883 0.244078 0.755870 Ge\n0.737117 0.744078 0.755870 Ge\n0.487807 0.001069 0.506815 Ge\n0.512193 0.501069 0.506815 Ge\n0.238096 0.249638 0.252434 Ge\n0.761904 0.749638 0.252434 Ge\n0.125353 0.390661 0.861655 Ge\n0.874647 0.890661 0.861655 Ge\n0.375272 0.387791 0.367519 Ge\n0.624728 0.887791 0.367519 Ge\n0.051017 0.632229 0.716281 S\n0.948983 0.132229 0.716281 S\n0.102143 0.079193 0.853396 S\n0.897857 0.579193 0.853396 S\n0.200255 0.530320 0.622087 S\n0.799745 0.030320 0.622087 S\n0.301799 0.531916 0.123772 S\n0.698201 0.031916 0.123772 S\n0.448448 0.633888 0.223313 S\n0.551552 0.133888 0.223313 S\n0.999059 0.140160 0.230660 S\n0.000941 0.640160 0.230660 S\n0.148861 0.402269 0.170417 S\n0.851139 0.902269 0.170417 S\n0.245740 0.018002 0.615215 S\n0.754260 0.518002 0.615215 S\n0.253665 0.016743 0.119207 S\n0.746335 0.516743 0.119207 S\n0.354495 0.373499 0.690210 S\n0.645505 0.873499 0.690210 S\n0.395769 0.064416 0.383001 S\n0.604231 0.564416 0.383001 S\n0.493857 0.636910 0.735176 S\n0.506143 0.136910 0.735176 S\n",
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{
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"structure_string": "K4 In4 Br12\n1.0\n4.393959 -7.610560 0.000000\n4.393959 7.610560 0.000000\n0.000000 0.000000 11.056208\nK In Br\n4 4 12\ndirect\n0.333333 0.666667 0.878417 K\n0.666667 0.333333 0.121583 K\n0.000000 0.000000 0.258299 K\n0.000000 0.000000 0.741701 K\n0.333333 0.666667 0.251336 In\n0.666667 0.333333 0.748664 In\n0.333333 0.666667 0.503835 In\n0.666667 0.333333 0.496165 In\n0.284571 0.389066 0.126621 Br\n0.610934 0.895506 0.126621 Br\n0.104494 0.715429 0.126621 Br\n0.715429 0.610934 0.873379 Br\n0.389066 0.104494 0.873379 Br\n0.895506 0.284571 0.873379 Br\n0.092784 0.699364 0.624516 Br\n0.300636 0.393420 0.624516 Br\n0.606580 0.907216 0.624516 Br\n0.907216 0.300636 0.375484 Br\n0.699364 0.606580 0.375484 Br\n0.393420 0.092784 0.375484 Br\n",
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{
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{
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{
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"created_at": "2022-09-04T14:39:43.996937Z",
"structure_string": "Tb8 Nb12 Ge16\n1.0\n7.038145 0.000000 0.000000\n0.000000 7.210938 0.000000\n0.000000 0.000000 13.651338\nTb Nb Ge\n8 12 16\ndirect\n0.497500 0.326681 0.094945 Tb\n0.997500 0.173319 0.405055 Tb\n0.502500 0.673319 0.594945 Tb\n0.002500 0.826681 0.905055 Tb\n0.502500 0.673319 0.905055 Tb\n0.002500 0.826681 0.594945 Tb\n0.497500 0.326681 0.405055 Tb\n0.997500 0.173319 0.094945 Tb\n0.664212 0.012739 0.750000 Nb\n0.164212 0.487261 0.750000 Nb\n0.335788 0.987261 0.250000 Nb\n0.835788 0.512739 0.250000 Nb\n0.839732 0.328701 0.626514 Nb\n0.339732 0.171299 0.873486 Nb\n0.160268 0.671299 0.126514 Nb\n0.660268 0.828701 0.373486 Nb\n0.160268 0.671299 0.373486 Nb\n0.660268 0.828701 0.126514 Nb\n0.839732 0.328701 0.873486 Nb\n0.339732 0.171299 0.626514 Nb\n0.804621 0.636332 0.750000 Ge\n0.304621 0.863668 0.750000 Ge\n0.195379 0.363668 0.250000 Ge\n0.695379 0.136332 0.250000 Ge\n0.539798 0.376650 0.750000 Ge\n0.039798 0.123350 0.750000 Ge\n0.460202 0.623350 0.250000 Ge\n0.960202 0.876650 0.250000 Ge\n0.673004 0.038990 0.541926 Ge\n0.173004 0.461010 0.958074 Ge\n0.326996 0.961010 0.041926 Ge\n0.826996 0.538990 0.458074 Ge\n0.326996 0.961010 0.458074 Ge\n0.826996 0.538990 0.041926 Ge\n0.673004 0.038990 0.958074 Ge\n0.173004 0.461010 0.541926 Ge\n",
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{
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"created_at": "2022-09-04T14:39:44.023252Z",
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"created_at": "2022-09-04T14:39:44.063327Z",
"structure_string": "Na8 Sr4 V4 P8 O36\n1.0\n6.721362 0.000000 0.000000\n0.000000 10.380604 0.000000\n0.000000 0.000000 10.804253\nNa Sr V P O\n8 4 4 8 36\ndirect\n0.999900 0.365316 0.782714 Na\n0.999900 0.134684 0.282714 Na\n0.500100 0.134684 0.282714 Na\n0.500100 0.365316 0.782714 Na\n0.499900 0.634684 0.217286 Na\n0.000100 0.865316 0.717286 Na\n0.000100 0.634684 0.217286 Na\n0.499900 0.865316 0.717286 Na\n0.750000 0.095595 0.942719 Sr\n0.250000 0.595595 0.557281 Sr\n0.750000 0.404405 0.442719 Sr\n0.250000 0.904405 0.057281 Sr\n0.250000 0.187817 0.528183 V\n0.750000 0.687817 0.971817 V\n0.250000 0.312183 0.028183 V\n0.750000 0.812183 0.471817 V\n0.750000 0.368274 0.086489 P\n0.250000 0.414904 0.316107 P\n0.750000 0.131726 0.586489 P\n0.250000 0.085096 0.816107 P\n0.750000 0.585096 0.683893 P\n0.750000 0.914904 0.183893 P\n0.250000 0.868274 0.413511 P\n0.250000 0.631726 0.913511 P\n0.750000 0.517343 0.095652 O\n0.750000 0.569151 0.827485 O\n0.250000 0.802991 0.284817 O\n0.933275 0.515146 0.631389 O\n0.066725 0.484854 0.368611 O\n0.750000 0.730181 0.647411 O\n0.934636 0.319201 0.008019 O\n0.566725 0.984854 0.131389 O\n0.065364 0.819201 0.491981 O\n0.434636 0.819201 0.491981 O\n0.565364 0.319201 0.008019 O\n0.934636 0.180799 0.508019 O\n0.750000 0.982657 0.595652 O\n0.250000 0.327497 0.603454 O\n0.250000 0.230181 0.852589 O\n0.250000 0.430849 0.172515 O\n0.250000 0.069151 0.672515 O\n0.250000 0.269819 0.352589 O\n0.434636 0.680799 0.991981 O\n0.750000 0.930849 0.327485 O\n0.065364 0.680799 0.991981 O\n0.066725 0.015146 0.868611 O\n0.250000 0.482657 0.904348 O\n0.433275 0.015146 0.868611 O\n0.750000 0.672503 0.396546 O\n0.250000 0.697009 0.784817 O\n0.750000 0.302991 0.215183 O\n0.933275 0.984854 0.131389 O\n0.750000 0.769819 0.147411 O\n0.750000 0.197009 0.715183 O\n0.750000 0.827497 0.896546 O\n0.250000 0.017343 0.404348 O\n0.433275 0.484854 0.368611 O\n0.566725 0.515146 0.631389 O\n0.250000 0.172503 0.103454 O\n0.565364 0.180799 0.508019 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
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],
"chemical_system": "Na-O-P-Sr-V",
"density": 3.440620283306882,
"density_atomic": 0.07959331531392885,
"volume": 753.8321498903563,
"volume_molar": 7.566138860088573,
"formula_full": "Na8 Sr4 V4 P8 O36",
"formula_reduced": "Na2SrVP2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -444.75277811,
"energy_per_atom": -7.412546301833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.22077811,
"band_gap": 2.5425999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0060561,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.672000Z",
"spacegroup": 62
},
{
"id": "mp-755249",
"created_at": "2022-09-04T14:39:42.174669Z",
"structure_string": "Li8 Ni4 Sn4 O16\n1.0\n3.546605 4.252442 2.596653\n5.228966 3.209151 -5.290395\n-5.229924 3.239716 -5.270696\nLi Ni Sn O\n8 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000012 0.249980 0.250019 Li\n0.000000 0.500000 0.500000 Li\n0.999988 0.750019 0.749980 Li\n0.500000 0.374950 0.874950 Li\n0.500000 0.625050 0.125050 Li\n0.500000 0.874973 0.374973 Li\n0.500000 0.125027 0.625027 Li\n0.000001 0.375225 0.875224 Ni\n0.999999 0.624774 0.124775 Ni\n0.999996 0.875186 0.375178 Ni\n0.000003 0.124820 0.624824 Ni\n0.500000 0.500000 0.500000 Sn\n0.499972 0.750011 0.749989 Sn\n0.500000 0.000000 0.000000 Sn\n0.500028 0.249989 0.250011 Sn\n0.247873 0.240343 0.759711 O\n0.247818 0.490346 0.009666 O\n0.247872 0.740302 0.259670 O\n0.247845 0.990330 0.509683 O\n0.752127 0.759657 0.240289 O\n0.752155 0.009670 0.490317 O\n0.752128 0.259698 0.740330 O\n0.752182 0.509653 0.990334 O\n0.739899 0.624537 0.625600 O\n0.739899 0.874416 0.875478 O\n0.739862 0.124561 0.125565 O\n0.739862 0.374451 0.375454 O\n0.260101 0.125584 0.124522 O\n0.260101 0.375462 0.374400 O\n0.260138 0.625549 0.624546 O\n0.260138 0.875439 0.874435 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.245992037586044,
"density_atomic": 0.09900260491172519,
"volume": 323.22381848975107,
"volume_molar": 6.082810412281161,
"formula_full": "Li8 Ni4 Sn4 O16",
"formula_reduced": "Li2NiSnO4",
"formula_anonymous": "ABC2D4",
"energy": -196.34044438,
"energy_per_atom": -6.135638886875,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -175.18444438,
"band_gap": 1.9166,
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"is_magnetic": true,
"total_magnetization": 2.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.646000Z",
"spacegroup": 10
}
]
}