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{
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{
"id": "mp-23718",
"created_at": "2022-09-04T14:45:11.711762Z",
"structure_string": "Ca4 Mn2 P4 H8 O20\n1.0\n-1.930732 5.520266 -0.022310\n-5.450694 0.009992 7.837532\n5.434675 0.001985 5.442933\nCa Mn P H O\n4 2 4 8 20\ndirect\n0.602945 0.949317 0.284448 Ca\n0.602945 0.449317 0.784448 Ca\n0.397055 0.050683 0.715552 Ca\n0.397055 0.550683 0.215552 Ca\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.752961 0.207752 0.559402 P\n0.752961 0.707752 0.059402 P\n0.247039 0.792248 0.440598 P\n0.247039 0.292248 0.940598 P\n0.070879 0.876167 0.687063 H\n0.070879 0.376167 0.187063 H\n0.929121 0.123833 0.312937 H\n0.929121 0.623833 0.812937 H\n0.283956 0.288422 0.369148 H\n0.283956 0.788422 0.869148 H\n0.716044 0.711578 0.630852 H\n0.716044 0.211578 0.130852 H\n0.157691 0.883004 0.814768 O\n0.157691 0.383004 0.314768 O\n0.842309 0.116996 0.185232 O\n0.842309 0.616996 0.685232 O\n0.246095 0.837137 0.233700 O\n0.246095 0.337137 0.733700 O\n0.753905 0.162863 0.766300 O\n0.753905 0.662863 0.266300 O\n0.306864 0.620275 0.497158 O\n0.306864 0.120275 0.997158 O\n0.693136 0.379725 0.502842 O\n0.693136 0.879725 0.002842 O\n0.004629 0.856413 0.473423 O\n0.004629 0.356413 0.973423 O\n0.995371 0.143587 0.526577 O\n0.995371 0.643587 0.026577 O\n0.458449 0.850400 0.548012 O\n0.458449 0.350400 0.048012 O\n0.541551 0.149600 0.451988 O\n0.541551 0.649600 0.951988 O\n",
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"formula_full": "Ca4 Mn2 P4 H8 O20",
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"spacegroup": 2
},
{
"id": "mp-754411",
"created_at": "2022-09-04T14:45:15.774172Z",
"structure_string": "Ta4 Fe4 O16\n1.0\n4.561853 0.000003 -0.000006\n0.000007 11.836678 0.000002\n-0.000006 0.000001 4.948814\nTa Fe O\n4 4 16\ndirect\n0.999999 0.172420 0.250000 Ta\n0.000000 0.827580 0.750000 Ta\n0.500000 0.672418 0.249999 Ta\n0.500001 0.327582 0.750000 Ta\n0.500001 0.066648 0.749999 Fe\n0.499997 0.933352 0.250001 Fe\n0.999999 0.433359 0.250002 Fe\n0.000000 0.566641 0.750001 Fe\n0.230061 0.307569 0.072423 O\n0.230061 0.692432 0.572423 O\n0.269937 0.192437 0.572422 O\n0.269936 0.807564 0.072421 O\n0.730064 0.192437 0.927578 O\n0.730064 0.807563 0.427579 O\n0.769940 0.307568 0.427577 O\n0.769939 0.692432 0.927577 O\n0.245478 0.437930 0.585287 O\n0.245478 0.562070 0.085287 O\n0.254522 0.062072 0.085287 O\n0.254521 0.937928 0.585287 O\n0.745479 0.062072 0.414712 O\n0.745479 0.937928 0.914713 O\n0.754522 0.562071 0.414712 O\n0.754523 0.437930 0.914713 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 267.22202530745153,
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"formula_full": "Ta4 Fe4 O16",
"formula_reduced": "TaFeO4",
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"spacegroup": 60
},
{
"id": "mp-18928",
"created_at": "2022-09-04T14:45:10.514416Z",
"structure_string": "Mn8 Si4 O16\n1.0\n4.948533 0.000000 -0.000007\n0.000000 6.340876 0.000001\n-0.000015 0.000001 10.758265\nMn Si O\n8 4 16\ndirect\n0.988870 0.249998 0.279922 Mn\n0.011147 0.750000 0.720067 Mn\n0.000007 0.500005 0.999999 Mn\n0.000004 0.999999 0.000003 Mn\n0.488862 0.750000 0.220050 Mn\n0.511155 0.250000 0.779960 Mn\n0.499996 0.499999 0.500000 Mn\n0.499985 0.999995 0.500005 Mn\n0.927063 0.750000 0.404006 Si\n0.427069 0.250000 0.095989 Si\n0.072934 0.250000 0.595993 Si\n0.572929 0.750000 0.904011 Si\n0.710560 0.750000 0.046632 O\n0.210579 0.250000 0.453372 O\n0.289437 0.250000 0.953367 O\n0.789418 0.750000 0.546627 O\n0.241829 0.750000 0.906274 O\n0.741839 0.250000 0.593720 O\n0.758169 0.250000 0.093726 O\n0.258158 0.750000 0.406279 O\n0.213154 0.458450 0.663445 O\n0.713141 0.541541 0.836548 O\n0.786844 0.958450 0.336555 O\n0.286856 0.041541 0.163452 O\n0.786844 0.541550 0.336555 O\n0.286856 0.458459 0.163452 O\n0.213154 0.041550 0.663445 O\n0.713141 0.958459 0.836548 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.9737884227080413,
"density_atomic": 0.08294497154694126,
"volume": 337.57320640171525,
"volume_molar": 7.260404877698794,
"formula_full": "Mn8 Si4 O16",
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"spacegroup": 62
},
{
"id": "mp-600174",
"created_at": "2022-09-04T14:45:12.951716Z",
"structure_string": "H16 Pb4 C8 O24\n1.0\n7.849585 0.000000 0.000000\n0.000000 8.176567 0.000000\n0.000000 0.000000 9.337797\nH Pb C O\n16 4 8 24\ndirect\n0.348957 0.051733 0.178765 H\n0.151147 0.312653 0.413557 H\n0.151043 0.051733 0.178765 H\n0.348957 0.448267 0.678765 H\n0.848853 0.687347 0.586443 H\n0.848957 0.551733 0.321235 H\n0.651043 0.551733 0.321235 H\n0.848957 0.948267 0.821235 H\n0.651147 0.812653 0.086443 H\n0.151043 0.448267 0.678765 H\n0.151147 0.187347 0.913557 H\n0.348853 0.187347 0.913557 H\n0.651043 0.948267 0.821235 H\n0.348853 0.312653 0.413557 H\n0.848853 0.812653 0.086443 H\n0.651147 0.687347 0.586443 H\n0.250000 0.477861 0.104899 Pb\n0.750000 0.522139 0.895101 Pb\n0.750000 0.977861 0.395101 Pb\n0.250000 0.022139 0.604899 Pb\n0.650858 0.260196 0.643093 C\n0.849142 0.239804 0.143093 C\n0.650858 0.239804 0.143093 C\n0.150858 0.760196 0.856907 C\n0.349142 0.739804 0.356907 C\n0.349142 0.760196 0.856907 C\n0.150858 0.739804 0.356907 C\n0.849142 0.260196 0.643093 C\n0.575654 0.159172 0.561536 O\n0.750000 0.767756 0.136609 O\n0.250000 0.267756 0.363391 O\n0.575895 0.362861 0.723057 O\n0.750000 0.732244 0.636609 O\n0.075895 0.637139 0.276943 O\n0.750000 0.500671 0.367679 O\n0.250000 0.499329 0.632321 O\n0.575654 0.340828 0.061536 O\n0.750000 0.999329 0.867679 O\n0.575895 0.137139 0.223057 O\n0.075654 0.840828 0.438464 O\n0.424105 0.862861 0.776943 O\n0.075895 0.862861 0.776943 O\n0.924346 0.340828 0.061536 O\n0.250000 0.232244 0.863391 O\n0.424105 0.637139 0.276943 O\n0.075654 0.659172 0.938464 O\n0.424346 0.659172 0.938464 O\n0.250000 0.000671 0.132321 O\n0.924105 0.362861 0.723057 O\n0.924105 0.137139 0.223057 O\n0.424346 0.840828 0.438464 O\n0.924346 0.159172 0.561536 O\n",
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"elements": [
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],
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"formula_full": "H16 Pb4 C8 O24",
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"updated_at": "2021-11-28T01:36:48.696000Z",
"spacegroup": 62
},
{
"id": "mp-10821",
"created_at": "2022-09-04T14:45:09.456027Z",
"structure_string": "Rb8 C8\n1.0\n4.800649 0.000000 0.000000\n0.000000 9.474949 0.000000\n0.000000 0.000000 9.854750\nRb C\n8 8\ndirect\n0.250000 0.987078 0.668544 Rb\n0.750000 0.012922 0.331456 Rb\n0.250000 0.487078 0.831456 Rb\n0.750000 0.512922 0.168544 Rb\n0.250000 0.339176 0.427743 Rb\n0.750000 0.660824 0.572257 Rb\n0.250000 0.839176 0.072257 Rb\n0.750000 0.160824 0.927743 Rb\n0.250000 0.668721 0.353338 C\n0.750000 0.331279 0.646662 C\n0.250000 0.168721 0.146662 C\n0.750000 0.831279 0.853338 C\n0.250000 0.789423 0.409328 C\n0.750000 0.210577 0.590672 C\n0.250000 0.289423 0.090672 C\n0.750000 0.710577 0.909328 C\n",
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"elements": [
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"volume": 448.25221679882384,
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"formula_full": "Rb8 C8",
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"spacegroup": 62
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{
"id": "mp-15795",
"created_at": "2022-09-04T14:45:05.701256Z",
"structure_string": "Li1 Dy1 Se2\n1.0\n6.609508 -2.034433 0.000000\n6.609508 2.034433 0.000000\n5.983301 0.000000 3.467654\nLi Dy Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Dy\n0.249006 0.249006 0.249006 Se\n0.750994 0.750994 0.750994 Se\n",
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"formula_full": "Li1 Dy1 Se2",
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"updated_at": "2021-11-28T01:36:46.775000Z",
"spacegroup": 166
},
{
"id": "mp-1031535",
"created_at": "2022-09-04T14:45:29.310701Z",
"structure_string": "Ba1 Mg6 Sn1 O8\n1.0\n9.172476 -0.000000 0.000000\n0.000000 4.774181 0.000000\n-0.000000 0.000000 4.774181\nBa Mg Sn O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.279115 -0.000000 0.500000 Mg\n0.720885 0.000000 0.500000 Mg\n0.279115 0.500000 -0.000000 Mg\n0.720885 0.500000 0.000000 Mg\n-0.000000 0.000000 -0.000000 Sn\n0.278547 0.000000 0.000000 O\n0.721453 -0.000000 -0.000000 O\n0.284702 0.500000 0.500000 O\n0.715298 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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],
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"formula_full": "Ba1 Mg6 Sn1 O8",
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"energy": -93.98964997,
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"updated_at": "2021-11-28T01:37:02.604000Z",
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},
{
"id": "mp-1229221",
"created_at": "2022-09-04T14:46:39.482311Z",
"structure_string": "As8 Se12 S12 N16 F48\n1.0\n16.524036 0.000000 0.000000\n0.000000 10.251951 0.000000\n0.000000 8.836323 10.390803\nAs Se S N F\n8 12 12 16 48\ndirect\n0.154893 0.607692 0.636929 As\n0.345107 0.607692 0.136929 As\n0.845107 0.392308 0.363071 As\n0.654893 0.392308 0.863071 As\n0.558292 0.070446 0.694083 As\n0.941708 0.070446 0.194083 As\n0.441708 0.929554 0.305917 As\n0.058292 0.929554 0.805917 As\n0.383755 0.221024 0.904881 Se\n0.116245 0.221024 0.404881 Se\n0.616245 0.778976 0.095119 Se\n0.883755 0.778976 0.595119 Se\n0.207101 0.328207 0.033332 Se\n0.292899 0.328207 0.533332 Se\n0.792899 0.671793 0.966668 Se\n0.707101 0.671793 0.466668 Se\n0.199309 0.161654 0.963748 Se\n0.300691 0.161654 0.463748 Se\n0.800691 0.838346 0.036252 Se\n0.699309 0.838346 0.536252 Se\n0.190636 0.958832 0.241929 S\n0.309364 0.958832 0.741929 S\n0.809364 0.041168 0.758071 S\n0.690636 0.041168 0.258071 S\n0.398512 0.588397 0.696616 S\n0.101488 0.588397 0.196616 S\n0.601488 0.411603 0.303384 S\n0.898512 0.411603 0.803384 S\n0.387369 0.391418 0.962614 S\n0.112631 0.391418 0.462614 S\n0.612631 0.608582 0.037386 S\n0.887369 0.608582 0.537386 S\n0.392733 0.405342 0.738410 N\n0.107267 0.405342 0.238410 N\n0.607267 0.594658 0.261590 N\n0.892733 0.594658 0.761590 N\n0.189055 0.963862 0.124661 N\n0.310945 0.963862 0.624661 N\n0.810945 0.036138 0.875339 N\n0.689055 0.036138 0.375339 N\n0.397574 0.571703 0.820093 N\n0.102426 0.571703 0.320093 N\n0.602426 0.428297 0.179907 N\n0.897574 0.428297 0.679907 N\n0.198075 0.140938 0.199992 N\n0.301925 0.140938 0.699992 N\n0.801925 0.859062 0.800008 N\n0.698075 0.859062 0.300008 N\n0.241301 0.684476 0.536630 F\n0.258699 0.684476 0.036630 F\n0.758699 0.315524 0.463370 F\n0.741301 0.315524 0.963370 F\n0.071330 0.524760 0.742616 F\n0.428670 0.524760 0.242616 F\n0.928670 0.475240 0.257384 F\n0.571330 0.475240 0.757384 F\n0.492366 0.094162 0.784038 F\n0.007634 0.094162 0.284038 F\n0.507634 0.905838 0.215962 F\n0.992366 0.905838 0.715962 F\n0.606882 0.264433 0.629647 F\n0.893118 0.264433 0.129647 F\n0.393118 0.735567 0.370353 F\n0.106882 0.735567 0.870353 F\n0.512643 0.872463 0.761130 F\n0.987357 0.872463 0.261130 F\n0.487357 0.127537 0.238870 F\n0.012643 0.127537 0.738870 F\n0.626666 0.041865 0.608874 F\n0.873334 0.041865 0.108874 F\n0.373334 0.958135 0.391126 F\n0.126666 0.958135 0.891126 F\n0.138778 0.812344 0.587335 F\n0.361222 0.812344 0.087335 F\n0.861222 0.187656 0.412665 F\n0.638778 0.187656 0.912665 F\n0.628382 0.955187 0.829943 F\n0.871618 0.955187 0.329943 F\n0.371618 0.044813 0.170057 F\n0.128382 0.044813 0.670057 F\n0.092648 0.653008 0.512939 F\n0.407352 0.653008 0.012939 F\n0.907352 0.346992 0.487061 F\n0.592648 0.346992 0.987061 F\n0.219050 0.551268 0.767397 F\n0.280950 0.551268 0.267397 F\n0.780950 0.448732 0.232603 F\n0.719050 0.448732 0.732603 F\n0.489460 0.180421 0.562714 F\n0.010540 0.180421 0.062714 F\n0.510540 0.819579 0.437286 F\n0.989460 0.819579 0.937286 F\n0.174925 0.399034 0.690263 F\n0.325075 0.399034 0.190263 F\n0.825075 0.600966 0.309737 F\n0.674925 0.600966 0.809737 F\n",
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{
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{
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}