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{
"id": "mp-1215191",
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{
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{
"id": "mp-1250278",
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"structure_string": "Mg8 V8 Si12 O48\n1.0\n-5.860146 5.860146 5.951182\n5.860146 -5.860146 5.951182\n5.860146 5.860146 -5.951182\nMg V Si O\n8 8 12 48\ndirect\n0.245578 0.875000 0.870578 Mg\n0.125000 0.495578 0.870578 Mg\n0.625000 0.254422 0.129422 Mg\n0.004422 0.375000 0.129422 Mg\n0.504422 0.375000 0.629422 Mg\n0.625000 0.754422 0.629422 Mg\n0.125000 0.995578 0.370578 Mg\n0.745578 0.875000 0.370578 Mg\n0.375000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.375000 0.625000 0.250000 V\n0.875000 0.125000 0.750000 V\n0.875000 0.625000 0.250000 V\n0.375000 0.625000 0.750000 V\n0.375000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n0.749187 0.375000 0.874187 Si\n0.625000 0.499187 0.374187 Si\n0.000000 0.000000 0.000000 Si\n0.125000 0.250813 0.625813 Si\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.249187 0.375000 0.374187 Si\n0.750000 0.250000 0.500000 Si\n0.500813 0.875000 0.125813 Si\n0.125000 0.750813 0.125813 Si\n0.625000 0.999187 0.874187 Si\n0.000813 0.875000 0.625813 Si\n0.752847 0.514340 0.826800 O\n0.676047 0.002847 0.738507 O\n0.264340 0.937540 0.261493 O\n0.567492 0.221699 0.454219 O\n0.682508 0.636727 0.154207 O\n0.857508 0.918703 0.624933 O\n0.956230 0.831297 0.438805 O\n0.863273 0.817492 0.845793 O\n0.668703 0.543770 0.561195 O\n0.278301 0.932508 0.545781 O\n0.581297 0.642492 0.375067 O\n0.971699 0.017481 0.154207 O\n0.267425 0.206230 0.624933 O\n0.982575 0.107508 0.438805 O\n0.386727 0.732519 0.454219 O\n0.687540 0.926047 0.173200 O\n0.985660 0.747153 0.173200 O\n0.497153 0.823953 0.261493 O\n0.767481 0.113273 0.545781 O\n0.562460 0.235660 0.738507 O\n0.392492 0.517425 0.561195 O\n0.573953 0.812460 0.826800 O\n0.482519 0.528301 0.845793 O\n0.293770 0.232575 0.375067 O\n0.997153 0.735660 0.673200 O\n0.073953 0.247153 0.761493 O\n0.485660 0.312460 0.238507 O\n0.182508 0.028301 0.045781 O\n0.067492 0.613273 0.345793 O\n0.892492 0.331297 0.875067 O\n0.793770 0.418703 0.061195 O\n0.886727 0.432508 0.654207 O\n0.081297 0.706230 0.938805 O\n0.471699 0.317492 0.954219 O\n0.168703 0.607508 0.124933 O\n0.778301 0.232519 0.345793 O\n0.482575 0.043770 0.875067 O\n0.767425 0.142492 0.061195 O\n0.363273 0.517481 0.045781 O\n0.062460 0.323953 0.326800 O\n0.764340 0.502847 0.326800 O\n0.252847 0.426047 0.238507 O\n0.982519 0.136727 0.954219 O\n0.187540 0.014340 0.761493 O\n0.357508 0.732575 0.938805 O\n0.176047 0.437540 0.673200 O\n0.267481 0.721699 0.654207 O\n0.456230 0.017425 0.124933 O\n",
"nsites": 76,
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"elements": [
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"O"
],
"chemical_system": "Mg-O-Si-V",
"density": 3.467326082616223,
"density_atomic": 0.09296800176908972,
"volume": 817.485570882397,
"volume_molar": 6.477648917266779,
"formula_full": "Mg8 V8 Si12 O48",
"formula_reduced": "Mg2V2(SiO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -608.84294885,
"energy_per_atom": -8.011091432236842,
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"updated_at": "2021-11-28T01:34:23.874000Z",
"spacegroup": 142
},
{
"id": "mp-10068",
"created_at": "2022-09-04T14:39:28.604845Z",
"structure_string": "Ce2 Mn1 N3\n1.0\n-1.730326 1.898739 6.199750\n1.730326 -1.898739 6.199750\n1.730326 1.898739 -6.199750\nCe Mn N\n2 1 3\ndirect\n0.645780 0.645780 0.000000 Ce\n0.354220 0.354220 0.000000 Ce\n0.000000 0.000000 0.000000 Mn\n0.837190 0.837190 0.000000 N\n0.162810 0.162810 0.000000 N\n0.500000 0.000000 0.500000 N\n",
"nsites": 6,
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"elements": [
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"N"
],
"chemical_system": "Ce-Mn-N",
"density": 7.687445708476535,
"density_atomic": 0.07364171217776987,
"volume": 81.47556354360827,
"volume_molar": 8.177621869332224,
"formula_full": "Ce2 Mn1 N3",
"formula_reduced": "Ce2MnN3",
"formula_anonymous": "AB2C3",
"energy": -54.63503202,
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"updated_at": "2021-11-28T01:34:29.187000Z",
"spacegroup": 71
},
{
"id": "mp-556632",
"created_at": "2022-09-04T14:39:28.600284Z",
"structure_string": "Ba4 Pr1 Mn3 O12\n1.0\n10.129413 -2.957798 0.000000\n10.129413 2.957798 0.000000\n9.265734 0.000000 5.049729\nBa Pr Mn O\n4 1 3 12\ndirect\n0.277712 0.277712 0.277712 Ba\n0.130582 0.130582 0.130582 Ba\n0.722288 0.722288 0.722288 Ba\n0.869418 0.869418 0.869418 Ba\n0.000000 0.000000 0.000000 Pr\n0.585961 0.585961 0.585961 Mn\n0.414039 0.414039 0.414039 Mn\n0.500000 0.500000 0.500000 Mn\n0.394112 0.394112 0.833795 O\n0.605888 0.166205 0.605888 O\n0.690324 0.226720 0.226720 O\n0.226720 0.690324 0.226720 O\n0.394112 0.833795 0.394112 O\n0.773280 0.773280 0.309676 O\n0.166205 0.605888 0.605888 O\n0.226720 0.226720 0.690324 O\n0.773280 0.309676 0.773280 O\n0.833795 0.394112 0.394112 O\n0.605888 0.605888 0.166205 O\n0.309676 0.773280 0.773280 O\n",
"nsites": 20,
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"elements": [
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"updated_at": "2021-11-28T01:34:39.115000Z",
"spacegroup": 166
},
{
"id": "mp-12457",
"created_at": "2022-09-04T14:39:28.598488Z",
"structure_string": "Lu4 Cu4 S8\n1.0\n3.893884 0.000000 0.000000\n0.000000 6.202704 0.000000\n0.000000 0.000000 13.151800\nLu Cu S\n4 4 8\ndirect\n0.250000 0.502853 0.133610 Lu\n0.750000 0.497147 0.866390 Lu\n0.750000 0.002853 0.366390 Lu\n0.250000 0.997147 0.633610 Lu\n0.250000 0.120892 0.953632 Cu\n0.750000 0.620892 0.546368 Cu\n0.750000 0.879108 0.046368 Cu\n0.250000 0.379108 0.453632 Cu\n0.250000 0.264503 0.792660 S\n0.750000 0.735497 0.207340 S\n0.750000 0.764503 0.707340 S\n0.250000 0.235497 0.292660 S\n0.250000 0.740893 0.959319 S\n0.250000 0.759107 0.459319 S\n0.750000 0.240893 0.540681 S\n0.750000 0.259107 0.040681 S\n",
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"density": 6.328349554368888,
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"volume": 317.6502943874706,
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"formula_full": "Lu4 Cu4 S8",
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"spacegroup": 62
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{
"id": "mp-1221620",
"created_at": "2022-09-04T14:39:28.596821Z",
"structure_string": "Mn1 Al1 Fe2\n1.0\n0.000000 2.908042 2.908042\n2.908042 0.000000 2.908042\n2.908042 2.908042 0.000000\nMn Al Fe\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Mn\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 Fe\n",
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"spacegroup": 216
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{
"id": "mp-1199268",
"created_at": "2022-09-04T14:39:28.595210Z",
"structure_string": "Na8 Cr8 H16 O36\n1.0\n10.941937 0.000000 0.000000\n0.000000 6.207044 0.000000\n0.000000 1.121228 12.918079\nNa Cr H O\n8 8 16 36\ndirect\n0.801996 0.320748 0.227741 Na\n0.301996 0.679252 0.772259 Na\n0.766657 0.880752 0.469350 Na\n0.266657 0.119248 0.530650 Na\n0.312153 0.341511 0.016035 Na\n0.812153 0.658489 0.983965 Na\n0.800674 0.039583 0.755310 Na\n0.300674 0.960417 0.244690 Na\n0.618951 0.161651 0.987922 Cr\n0.118951 0.838349 0.012078 Cr\n0.618170 0.849943 0.195098 Cr\n0.118170 0.150057 0.804902 Cr\n0.611192 0.557271 0.666486 Cr\n0.111192 0.442729 0.333514 Cr\n0.564752 0.354602 0.452882 Cr\n0.064752 0.645398 0.547118 Cr\n0.961175 0.118696 0.564073 H\n0.461175 0.881304 0.435927 H\n0.855707 0.283076 0.570695 H\n0.355707 0.716924 0.429305 H\n0.923796 0.210348 0.039809 H\n0.423796 0.789652 0.960191 H\n0.001608 0.404198 0.071048 H\n0.501608 0.595802 0.928952 H\n0.980254 0.013731 0.328967 H\n0.480254 0.986269 0.671033 H\n0.896539 0.846948 0.282339 H\n0.396539 0.153052 0.717661 H\n0.479724 0.311039 0.207062 H\n0.979724 0.688961 0.792938 H\n0.355199 0.419959 0.226316 H\n0.855199 0.580041 0.773684 H\n0.646447 0.112211 0.124954 O\n0.146447 0.887789 0.875046 O\n0.646028 0.417116 0.953060 O\n0.146028 0.582884 0.046940 O\n0.707788 0.002642 0.927139 O\n0.207788 0.997358 0.072861 O\n0.476023 0.106191 0.965380 O\n0.976023 0.893809 0.034620 O\n0.718623 0.677913 0.156759 O\n0.218623 0.322087 0.843241 O\n0.631202 0.878660 0.318329 O\n0.131202 0.121340 0.681671 O\n0.479257 0.778521 0.168824 O\n0.979257 0.221479 0.831176 O\n0.624627 0.564226 0.527539 O\n0.124627 0.435774 0.472461 O\n0.714166 0.391315 0.719457 O\n0.214166 0.608685 0.280543 O\n0.473168 0.480589 0.701336 O\n0.973168 0.519411 0.298664 O\n0.637349 0.802865 0.696999 O\n0.137349 0.197135 0.303001 O\n0.597260 0.119326 0.512413 O\n0.097260 0.880674 0.487587 O\n0.627228 0.375480 0.338227 O\n0.127228 0.624520 0.661773 O\n0.416001 0.382602 0.444257 O\n0.916001 0.617398 0.555743 O\n0.872661 0.127636 0.573768 O\n0.372661 0.872364 0.426232 O\n0.917069 0.349984 0.069573 O\n0.417069 0.650016 0.930427 O\n0.893893 0.983439 0.315076 O\n0.393893 0.016561 0.684924 O\n0.392582 0.301522 0.191803 O\n0.892582 0.698478 0.808197 O\n",
"nsites": 68,
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],
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"density_atomic": 0.07750539655461872,
"volume": 877.3582617834852,
"volume_molar": 7.769963160895702,
"formula_full": "Na8 Cr8 H16 O36",
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"updated_at": "2021-11-28T01:34:43.911000Z",
"spacegroup": 4
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{
"id": "mp-1097272",
"created_at": "2022-09-04T14:39:28.590871Z",
"structure_string": "Sr2 Li1 Mg1\n1.0\n-6.712454 7.375467 9.493325\n6.712454 -7.375467 9.493325\n6.712454 7.375467 -9.493325\nSr Li Mg\n2 1 1\ndirect\n0.753374 0.000000 0.753374 Sr\n0.246626 0.000000 0.246626 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Mg\n",
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{
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{
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{
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]
}