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{
"id": "mp-5532",
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{
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{
"id": "mp-562809",
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"structure_string": "Gd1 Bi2 Br1 O4\n1.0\n3.944661 0.000000 0.000000\n0.000000 3.944661 0.000000\n0.000000 0.000000 9.372463\nGd Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.269871 Bi\n0.500000 0.500000 0.730129 Bi\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.151612 O\n0.500000 0.000000 0.848388 O\n0.000000 0.500000 0.848388 O\n0.500000 0.000000 0.151612 O\n",
"nsites": 8,
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"density": 8.187904483538329,
"density_atomic": 0.05485508340152995,
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"formula_full": "Gd1 Bi2 Br1 O4",
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},
{
"id": "mp-1177868",
"created_at": "2022-09-04T14:44:23.250914Z",
"structure_string": "Li8 Ti4 Cr4 O16\n1.0\n-1.561436 2.496635 2.944527\n-14.614446 -9.140130 0.000015\n1.559836 -2.494065 2.941501\nLi Ti Cr O\n8 4 4 16\ndirect\n0.499992 0.375273 0.000017 Li\n0.999986 0.625193 0.500028 Li\n0.500008 0.875050 0.999986 Li\n0.999990 0.125204 0.499963 Li\n0.999980 0.249787 0.000003 Li\n0.500007 0.499592 0.500049 Li\n0.999978 0.749674 0.000008 Li\n0.500041 0.999607 0.499940 Li\n0.999989 0.375043 0.500026 Ti\n0.499988 0.624936 0.000026 Ti\n0.000003 0.874861 0.499978 Ti\n0.499997 0.124969 0.999967 Ti\n0.000004 0.500150 0.000052 Cr\n0.499986 0.750097 0.500009 Cr\n0.000039 0.999920 0.999944 Cr\n0.499983 0.250185 0.499995 Cr\n0.000002 0.488976 0.500054 O\n0.499985 0.738805 0.000014 O\n0.000036 0.988635 0.499940 O\n0.499995 0.238776 0.999994 O\n0.999983 0.261286 0.500009 O\n0.500002 0.511170 0.000050 O\n0.999984 0.761053 0.499998 O\n0.500045 0.011229 0.999947 O\n0.499989 0.630335 0.500031 O\n0.000009 0.880195 0.999966 O\n0.499999 0.130382 0.499969 O\n0.999991 0.380348 0.000037 O\n0.000020 0.119752 0.999962 O\n0.499989 0.369932 0.500025 O\n0.999995 0.619813 0.000031 O\n0.500003 0.869772 0.499980 O\n",
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"volume": 298.6132706442735,
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"formula_full": "Li8 Ti4 Cr4 O16",
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{
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"created_at": "2022-09-04T14:44:23.252087Z",
"structure_string": "Y1 Zn2 As1 O2\n1.0\n3.402554 0.000000 0.000000\n0.000000 3.402554 0.000000\n0.000000 0.000000 12.512549\nY Zn As O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 Y\n0.500000 0.500000 0.193278 Zn\n0.500000 0.500000 0.806722 Zn\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.664881 O\n0.500000 0.500000 0.335119 O\n",
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{
"id": "mp-769287",
"created_at": "2022-09-04T14:44:23.253482Z",
"structure_string": "Li8 Ti4 S8 O4\n1.0\n12.627916 0.000000 0.000000\n0.000000 5.550077 0.000000\n0.000000 2.656681 5.897209\nLi Ti S O\n8 4 8 4\ndirect\n0.442402 0.157885 0.208435 Li\n0.862365 0.050117 0.402750 Li\n0.057598 0.657885 0.208435 Li\n0.637635 0.550117 0.402750 Li\n0.362365 0.449883 0.597250 Li\n0.942402 0.342115 0.791565 Li\n0.137635 0.949883 0.597250 Li\n0.557598 0.842115 0.791565 Li\n0.680640 0.149806 0.018590 Ti\n0.819360 0.649806 0.018590 Ti\n0.180640 0.350194 0.981410 Ti\n0.319360 0.850194 0.981410 Ti\n0.049437 0.125461 0.209217 S\n0.642051 0.053853 0.380821 S\n0.450563 0.625461 0.209217 S\n0.857949 0.553853 0.380821 S\n0.142051 0.446147 0.619179 S\n0.549437 0.374539 0.790783 S\n0.357949 0.946147 0.619179 S\n0.950563 0.874539 0.790783 S\n0.306062 0.158575 0.030077 O\n0.193938 0.658575 0.030077 O\n0.806062 0.341425 0.969923 O\n0.693938 0.841425 0.969923 O\n",
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{
"id": "mp-771322",
"created_at": "2022-09-04T14:44:23.256724Z",
"structure_string": "Li4 Cr8 O16\n1.0\n2.892023 -5.009130 0.000000\n2.892023 5.009130 0.000000\n0.000000 0.000000 9.376580\nLi Cr O\n4 8 16\ndirect\n0.333333 0.666667 0.894663 Li\n0.000000 0.000000 0.996972 Li\n0.000000 0.000000 0.496972 Li\n0.666667 0.333333 0.394663 Li\n0.170710 0.829290 0.211793 Cr\n0.333333 0.666667 0.486759 Cr\n0.170710 0.341420 0.211793 Cr\n0.658580 0.829290 0.211793 Cr\n0.341420 0.170710 0.711793 Cr\n0.666667 0.333333 0.986759 Cr\n0.829290 0.658580 0.711793 Cr\n0.829290 0.170710 0.711793 Cr\n0.168592 0.831408 0.603180 O\n0.043057 0.521529 0.341638 O\n0.333333 0.666667 0.100879 O\n0.000000 0.000000 0.308245 O\n0.000000 0.000000 0.808245 O\n0.168592 0.337184 0.603180 O\n0.478471 0.956943 0.341638 O\n0.478471 0.521529 0.341638 O\n0.337184 0.168592 0.103180 O\n0.662816 0.831408 0.603180 O\n0.521529 0.478471 0.841638 O\n0.521529 0.043057 0.841638 O\n0.666667 0.333333 0.600879 O\n0.831408 0.662816 0.103180 O\n0.956943 0.478471 0.841638 O\n0.831408 0.168592 0.103180 O\n",
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{
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"structure_string": "Li8 Th8 F40\n1.0\n-7.618351 7.618351 3.355873\n7.618351 -7.618351 3.355873\n7.618351 7.618351 -3.355873\nLi Th F\n8 8 40\ndirect\n0.289798 0.435642 0.017108 Li\n0.418534 0.272690 0.982892 Li\n0.831466 0.477310 0.517108 Li\n0.960202 0.314358 0.482892 Li\n0.727310 0.710202 0.145844 Li\n0.564358 0.581466 0.854156 Li\n0.685642 0.168534 0.645844 Li\n0.522690 0.039798 0.354156 Li\n0.434659 0.679725 0.366799 Th\n0.312926 0.067860 0.633201 Th\n0.937074 0.682140 0.866799 Th\n0.815341 0.070275 0.133201 Th\n0.932140 0.565341 0.245066 Th\n0.320275 0.687074 0.754934 Th\n0.929725 0.062926 0.745066 Th\n0.317860 0.184659 0.254934 Th\n0.700750 0.835100 0.276774 F\n0.558326 0.423975 0.723226 F\n0.691674 0.326025 0.776774 F\n0.549250 0.914900 0.223226 F\n0.576025 0.299250 0.134351 F\n0.164900 0.441674 0.865649 F\n0.085100 0.308326 0.634351 F\n0.673975 0.450750 0.365649 F\n0.400708 0.445851 0.360352 F\n0.085499 0.040356 0.639648 F\n0.164501 0.709644 0.860352 F\n0.849292 0.304149 0.139648 F\n0.959644 0.599292 0.045143 F\n0.554149 0.914501 0.954857 F\n0.695851 0.835499 0.545143 F\n0.290356 0.150708 0.454857 F\n0.653576 0.025535 0.469181 F\n0.556354 0.184395 0.530819 F\n0.693646 0.565605 0.969181 F\n0.596424 0.724465 0.030819 F\n0.815605 0.346424 0.371959 F\n0.974465 0.443646 0.628041 F\n0.275535 0.306354 0.871959 F\n0.434395 0.403576 0.128041 F\n0.212287 0.448274 0.160284 F\n0.287990 0.052003 0.839716 F\n0.962010 0.697997 0.660284 F\n0.037713 0.301726 0.339716 F\n0.947997 0.787713 0.235987 F\n0.551726 0.712010 0.764013 F\n0.698274 0.037990 0.735987 F\n0.302003 0.962287 0.264013 F\n0.309461 0.633260 0.541454 F\n0.091806 0.768008 0.458546 F\n0.158194 0.981992 0.041454 F\n0.940539 0.116740 0.958546 F\n0.231992 0.690539 0.323799 F\n0.366740 0.908194 0.676201 F\n0.883260 0.841806 0.823799 F\n0.018008 0.059461 0.176201 F\n",
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{
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"structure_string": "Ba1 Na1 Ce1 Mn1 O6\n1.0\n0.000000 -4.151809 -4.151809\n4.151809 0.000000 -4.151809\n4.151809 -4.151809 0.000000\nBa Na Ce Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mn\n0.732363 0.267637 0.267637 O\n0.267637 0.732363 0.732363 O\n0.732363 0.267637 0.732363 O\n0.267637 0.732363 0.267637 O\n0.732363 0.732363 0.267637 O\n0.267637 0.267637 0.732363 O\n",
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{
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{
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"structure_string": "Ca1 Se1\n1.0\n0.000000 3.300000 3.300000\n3.300000 0.000000 3.300000\n3.300000 3.300000 0.000000\nCa Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Ca-Se",
"density": 2.750191298799716,
"density_atomic": 0.027826474107465846,
"volume": 71.874,
"volume_molar": 21.641767249212,
"formula_full": "Ca1 Se1",
"formula_reduced": "CaSe",
"formula_anonymous": "AB",
"energy": -9.50209464,
"energy_per_atom": -4.75104732,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.03009464,
"band_gap": 3.1661,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.120000Z",
"spacegroup": 216
},
{
"id": "mp-1246746",
"created_at": "2022-09-04T14:44:22.451577Z",
"structure_string": "Fe2 Si14 N20\n1.0\n6.693536 0.000000 0.077716\n0.000000 6.898979 0.000000\n-2.477776 0.000000 9.394851\nFe Si N\n2 14 20\ndirect\n0.998846 0.919449 0.704228 Fe\n0.998846 0.080551 0.204228 Fe\n0.542997 0.981547 0.822666 Si\n0.542997 0.018453 0.322666 Si\n0.348910 0.021973 0.020230 Si\n0.348910 0.978027 0.520230 Si\n0.109272 0.400981 0.074218 Si\n0.109272 0.599019 0.574218 Si\n0.659066 0.363001 0.988965 Si\n0.659066 0.636999 0.488965 Si\n0.846168 0.616703 0.806622 Si\n0.846168 0.383297 0.306622 Si\n0.296846 0.620624 0.881107 Si\n0.296846 0.379376 0.381107 Si\n0.484740 0.366486 0.684646 Si\n0.484740 0.633514 0.184646 Si\n0.753401 0.849070 0.807524 N\n0.753401 0.150930 0.307524 N\n0.552269 0.137293 0.967504 N\n0.552269 0.862707 0.467504 N\n0.312811 0.871705 0.864631 N\n0.312811 0.128295 0.364631 N\n0.150149 0.157321 0.049913 N\n0.150149 0.842679 0.549913 N\n0.289030 0.506299 0.722040 N\n0.289030 0.493701 0.222040 N\n0.446099 0.119847 0.670037 N\n0.446099 0.880153 0.170037 N\n0.879338 0.384393 0.128878 N\n0.879338 0.615607 0.628878 N\n0.075094 0.567722 0.934511 N\n0.075094 0.432278 0.434511 N\n0.699881 0.414564 0.821934 N\n0.699881 0.585436 0.321934 N\n0.497383 0.543660 0.019646 N\n0.497383 0.456340 0.519646 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Si",
"N"
],
"chemical_system": "Fe-N-Si",
"density": 2.9955198684829267,
"density_atomic": 0.08272643953857758,
"volume": 435.1692179767053,
"volume_molar": 7.279584125207893,
"formula_full": "Fe2 Si14 N20",
"formula_reduced": "FeSi7N10",
"formula_anonymous": "AB7C10",
"energy": -296.27758051,
"energy_per_atom": -8.229932791944444,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.05758051,
"band_gap": 0.8570000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0006758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.761000Z",
"spacegroup": 7
}
]
}