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{
"id": "mp-1199909",
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"structure_string": "Fe6 Sb10 I6 O18\n1.0\n8.145551 0.000000 0.000000\n3.035827 8.569981 0.000000\n0.922796 2.192983 12.166103\nFe Sb I O\n6 10 6 18\ndirect\n0.707947 0.989392 0.352683 Fe\n0.292053 0.010608 0.647317 Fe\n0.022110 0.963094 0.128633 Fe\n0.977890 0.036906 0.871367 Fe\n0.612935 0.094516 0.058677 Fe\n0.387065 0.905484 0.941323 Fe\n0.878353 0.184626 0.500992 Sb\n0.121647 0.815374 0.499008 Sb\n0.243833 0.165721 0.257188 Sb\n0.756167 0.834279 0.742812 Sb\n0.531794 0.210239 0.754397 Sb\n0.468206 0.789761 0.245603 Sb\n0.188114 0.270426 0.980213 Sb\n0.811886 0.729574 0.019787 Sb\n0.788439 0.321340 0.201755 Sb\n0.211561 0.678660 0.798245 Sb\n0.719178 0.360787 0.924550 I\n0.280822 0.639213 0.075450 I\n0.902019 0.674956 0.315753 I\n0.097981 0.325044 0.684247 I\n0.488914 0.304843 0.419762 I\n0.511086 0.695157 0.580238 I\n0.147660 0.061069 0.982563 O\n0.852340 0.938931 0.017437 O\n0.859749 0.971131 0.479850 O\n0.140251 0.028869 0.520150 O\n0.779300 0.104946 0.195879 O\n0.220700 0.895054 0.804121 O\n0.439807 0.140457 0.905429 O\n0.560193 0.859543 0.094571 O\n0.785275 0.046192 0.769745 O\n0.214725 0.953808 0.230255 O\n0.508236 0.025766 0.698000 O\n0.491764 0.974234 0.302000 O\n0.032703 0.270231 0.135159 O\n0.967297 0.729769 0.864841 O\n0.069880 0.760183 0.657854 O\n0.930120 0.239817 0.342146 O\n0.637044 0.798351 0.894615 O\n0.362956 0.201649 0.105385 O\n",
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"formula_full": "Fe6 Sb10 I6 O18",
"formula_reduced": "Fe3Sb5(IO3)3",
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"spacegroup": 2
},
{
"id": "mp-22375",
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"structure_string": "In4 S6\n1.0\n6.275275 -3.331114 0.000000\n6.275275 3.331114 0.000000\n4.507014 0.000000 5.492014\nIn S\n4 6\ndirect\n0.354403 0.354403 0.354403 In\n0.145597 0.145597 0.145597 In\n0.645597 0.645597 0.645597 In\n0.854403 0.854403 0.854403 In\n0.250000 0.548671 0.951329 S\n0.951329 0.250000 0.548671 S\n0.548671 0.951329 0.250000 S\n0.750000 0.451329 0.048671 S\n0.451329 0.048671 0.750000 S\n0.048671 0.750000 0.451329 S\n",
"nsites": 10,
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"volume": 229.60634726972776,
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"formula_full": "In4 S6",
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"spacegroup": 167
},
{
"id": "mp-1182786",
"created_at": "2022-09-04T14:45:00.231316Z",
"structure_string": "Cs2 Li4 H6 O6\n1.0\n6.497547 0.000000 -2.089199\n0.000000 5.273598 0.000000\n-0.068438 0.000000 6.783684\nCs Li H O\n2 4 6 6\ndirect\n0.146423 0.250000 0.267237 Cs\n0.853577 0.750000 0.732763 Cs\n0.646375 0.502435 0.172401 Li\n0.353625 0.002435 0.827599 Li\n0.353625 0.497565 0.827599 Li\n0.646375 0.997565 0.172401 Li\n0.695708 0.250000 0.874633 H\n0.304292 0.750000 0.125367 H\n0.029872 0.250000 0.670574 H\n0.970128 0.750000 0.329426 H\n0.629437 0.250000 0.503430 H\n0.370563 0.750000 0.496570 H\n0.584942 0.250000 0.935085 O\n0.415058 0.750000 0.064915 O\n0.131386 0.250000 0.808639 O\n0.868614 0.750000 0.191361 O\n0.684148 0.250000 0.388390 O\n0.315852 0.750000 0.611610 O\n",
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"formula_full": "Cs2 Li4 H6 O6",
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"energy": -89.96122585,
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"spacegroup": 11
},
{
"id": "mp-22719",
"created_at": "2022-09-04T14:44:51.190300Z",
"structure_string": "Ba2 Nd1 Cu3 O7\n1.0\n3.893817 0.000000 0.000000\n0.000000 3.958458 0.000000\n0.000000 0.000000 11.899470\nBa Nd Cu O\n2 1 3 7\ndirect\n0.500000 0.500000 0.820802 Ba\n0.500000 0.500000 0.179198 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.652801 Cu\n0.000000 0.000000 0.347199 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.842078 O\n0.000000 0.000000 0.157922 O\n0.000000 0.500000 0.628892 O\n0.000000 0.500000 0.371108 O\n0.500000 0.000000 0.627690 O\n0.500000 0.000000 0.372310 O\n0.000000 0.500000 0.000000 O\n",
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"Cu",
"O"
],
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"density": 6.532421108031168,
"density_atomic": 0.07087844086090378,
"volume": 183.4126123839547,
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"formula_full": "Ba2 Nd1 Cu3 O7",
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"energy": -83.56237906999999,
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"updated_at": "2021-11-28T01:36:42.956000Z",
"spacegroup": 47
},
{
"id": "mp-22542",
"created_at": "2022-09-04T14:44:52.500684Z",
"structure_string": "Tm3 Pb1 C1\n1.0\n4.836661 0.000000 0.000000\n0.000000 4.836661 0.000000\n0.000000 0.000000 4.836661\nTm Pb C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 C\n",
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"elements": [
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],
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"density": 10.655080751253381,
"density_atomic": 0.0441909214775636,
"volume": 113.1454116099067,
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"formula_full": "Tm3 Pb1 C1",
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"formula_anonymous": "ABC3",
"energy": -29.18128003,
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"updated_at": "2021-11-28T01:36:47.312000Z",
"spacegroup": 221
},
{
"id": "mp-29039",
"created_at": "2022-09-04T14:44:42.720643Z",
"structure_string": "P12 Ru4 O36\n1.0\n15.562664 0.000000 0.000000\n0.000000 6.401879 0.000000\n0.000000 2.418066 8.121245\nP Ru O\n12 4 36\ndirect\n0.456193 0.848562 0.222450 P\n0.956193 0.151438 0.277550 P\n0.543807 0.151438 0.777550 P\n0.043807 0.848562 0.722450 P\n0.614090 0.591475 0.204065 P\n0.114090 0.408525 0.295935 P\n0.385910 0.408525 0.795935 P\n0.885910 0.591475 0.704065 P\n0.660007 0.210331 0.483702 P\n0.160007 0.789669 0.016298 P\n0.339993 0.789669 0.516298 P\n0.839993 0.210331 0.983702 P\n0.636175 0.119552 0.124134 Ru\n0.136175 0.880448 0.375866 Ru\n0.363825 0.880448 0.875866 Ru\n0.863825 0.119552 0.624134 Ru\n0.378542 0.817550 0.124635 O\n0.878542 0.182450 0.375365 O\n0.621458 0.182450 0.875365 O\n0.121458 0.817550 0.624635 O\n0.506286 0.057882 0.159966 O\n0.006286 0.942118 0.340034 O\n0.493714 0.942118 0.840034 O\n0.993714 0.057882 0.659966 O\n0.611230 0.445232 0.094064 O\n0.111230 0.554768 0.405936 O\n0.388770 0.554768 0.905936 O\n0.888770 0.445232 0.594064 O\n0.663436 0.800685 0.140281 O\n0.163436 0.199315 0.359719 O\n0.336564 0.199315 0.859719 O\n0.836564 0.800685 0.640281 O\n0.846598 0.464057 0.881368 O\n0.346598 0.535943 0.618632 O\n0.153402 0.535943 0.118632 O\n0.653402 0.464057 0.381368 O\n0.926349 0.174400 0.092787 O\n0.426349 0.825600 0.407213 O\n0.073651 0.825600 0.907213 O\n0.573651 0.174400 0.592787 O\n0.982755 0.638220 0.753522 O\n0.482755 0.361780 0.746478 O\n0.017245 0.361780 0.246478 O\n0.517245 0.638220 0.253522 O\n0.765039 0.185501 0.097109 O\n0.265039 0.814499 0.402891 O\n0.234961 0.814499 0.902891 O\n0.734961 0.185501 0.597109 O\n0.849776 0.064953 0.872425 O\n0.349776 0.935047 0.627575 O\n0.150224 0.935047 0.127575 O\n0.650224 0.064953 0.372425 O\n",
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"formula_full": "P12 Ru4 O36",
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},
{
"id": "mp-726396",
"created_at": "2022-09-04T14:44:49.821488Z",
"structure_string": "Sb2 N4 Cl10\n1.0\n3.797673 6.462881 0.000000\n-3.797673 6.462881 0.000000\n0.000000 3.268389 11.630918\nSb N Cl\n2 4 10\ndirect\n0.129317 0.129317 0.748383 Sb\n0.870683 0.870683 0.251617 Sb\n0.796577 0.796577 0.623277 N\n0.203423 0.203423 0.376723 N\n0.397309 0.397309 0.886521 N\n0.602691 0.602691 0.113479 N\n0.932160 0.362734 0.882797 Cl\n0.362734 0.932160 0.882797 Cl\n0.067840 0.637266 0.117203 Cl\n0.637266 0.067840 0.117203 Cl\n0.822731 0.252319 0.668996 Cl\n0.252319 0.822731 0.668996 Cl\n0.177269 0.747681 0.331004 Cl\n0.747681 0.177269 0.331004 Cl\n0.298786 0.298786 0.617598 Cl\n0.701214 0.701214 0.382402 Cl\n",
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"formula_full": "Sb2 N4 Cl10",
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},
{
"id": "mp-566548",
"created_at": "2022-09-04T14:44:51.421366Z",
"structure_string": "Ba2 Fe36 O54\n1.0\n3.011244 -5.215628 0.000000\n3.011244 5.215628 0.000000\n0.000000 0.000000 33.123667\nBa Fe O\n2 36 54\ndirect\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.596667 Fe\n0.333553 0.166777 0.149887 Fe\n0.000000 0.000000 0.944420 Fe\n0.833223 0.166777 0.149887 Fe\n0.333333 0.666667 0.750000 Fe\n0.000000 0.000000 0.555580 Fe\n0.166777 0.333553 0.649887 Fe\n0.666667 0.333333 0.903333 Fe\n0.333333 0.666667 0.207870 Fe\n0.833223 0.166777 0.350113 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.333333 0.666667 0.096667 Fe\n0.500000 0.500000 0.000000 Fe\n0.166777 0.833223 0.850113 Fe\n0.333333 0.666667 0.403333 Fe\n0.666667 0.333333 0.792130 Fe\n0.000000 0.000000 0.444420 Fe\n0.333553 0.166777 0.350113 Fe\n0.666667 0.333333 0.426626 Fe\n0.500000 0.000000 0.000000 Fe\n0.333333 0.666667 0.573374 Fe\n0.666667 0.333333 0.250000 Fe\n0.500000 0.500000 0.500000 Fe\n0.833223 0.666447 0.350113 Fe\n0.333333 0.666667 0.926626 Fe\n0.666447 0.833223 0.850113 Fe\n0.833223 0.666447 0.149887 Fe\n0.000000 0.000000 0.055580 Fe\n0.666667 0.333333 0.707870 Fe\n0.000000 0.500000 0.000000 Fe\n0.166777 0.833223 0.649887 Fe\n0.666447 0.833223 0.649887 Fe\n0.166777 0.333553 0.850113 Fe\n0.666667 0.333333 0.073374 Fe\n0.333333 0.666667 0.292130 Fe\n0.325979 0.162989 0.821363 O\n0.488698 0.977396 0.610506 O\n0.000000 0.000000 0.112469 O\n0.174913 0.825087 0.534403 O\n0.650174 0.825087 0.534403 O\n0.674021 0.837011 0.178637 O\n0.488698 0.977396 0.889494 O\n0.977396 0.488698 0.389494 O\n0.483905 0.967811 0.250000 O\n0.837011 0.162989 0.678637 O\n0.674021 0.837011 0.321363 O\n0.511302 0.488698 0.110506 O\n0.488698 0.511302 0.610506 O\n0.511302 0.488698 0.389494 O\n0.000000 0.000000 0.387531 O\n0.666667 0.333333 0.319255 O\n0.666667 0.333333 0.180745 O\n0.511302 0.022604 0.389494 O\n0.650174 0.825087 0.965597 O\n0.825087 0.650174 0.465597 O\n0.174913 0.825087 0.965597 O\n0.967811 0.483905 0.750000 O\n0.162989 0.837011 0.321363 O\n0.325979 0.162989 0.678637 O\n0.511302 0.022604 0.110506 O\n0.349826 0.174913 0.465597 O\n0.000000 0.000000 0.612469 O\n0.162989 0.837011 0.178637 O\n0.032189 0.516095 0.250000 O\n0.483905 0.516095 0.250000 O\n0.825087 0.650174 0.034403 O\n0.666667 0.333333 0.966034 O\n0.162989 0.325979 0.178637 O\n0.488698 0.511302 0.889494 O\n0.825087 0.174913 0.465597 O\n0.837011 0.674021 0.821363 O\n0.333333 0.666667 0.819255 O\n0.162989 0.325979 0.321363 O\n0.174913 0.349826 0.534403 O\n0.516095 0.032189 0.750000 O\n0.174913 0.349826 0.965597 O\n0.333333 0.666667 0.680745 O\n0.837011 0.674021 0.678637 O\n0.000000 0.000000 0.887531 O\n0.825087 0.174913 0.034403 O\n0.333333 0.666667 0.033966 O\n0.022604 0.511302 0.610506 O\n0.666667 0.333333 0.533966 O\n0.516095 0.483905 0.750000 O\n0.349826 0.174913 0.034403 O\n0.333333 0.666667 0.466034 O\n0.022604 0.511302 0.889494 O\n0.977396 0.488698 0.110506 O\n0.837011 0.162989 0.821363 O\n",
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"formula_full": "Ba2 Fe36 O54",
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},
{
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{
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{
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"structure_string": "Cr6 Si10\n1.0\n0.000000 0.000000 -4.709704\n-4.635712 -4.635712 -2.354852\n-4.635712 4.635712 -2.354852\nCr Si\n6 10\ndirect\n0.672766 0.154469 0.500000 Cr\n0.327234 0.845531 0.500000 Cr\n0.827234 0.500000 0.845531 Cr\n0.172766 0.500000 0.154469 Cr\n0.250000 0.000000 0.000000 Cr\n0.750000 0.000000 0.000000 Cr\n0.234747 0.695504 0.835003 Si\n0.765253 0.304496 0.164997 Si\n0.265253 0.164997 0.304496 Si\n0.734747 0.835003 0.695504 Si\n0.069749 0.164997 0.695504 Si\n0.930251 0.835003 0.304496 Si\n0.569749 0.695504 0.164997 Si\n0.430251 0.304496 0.835003 Si\n0.750000 0.500000 0.500000 Si\n0.250000 0.500000 0.500000 Si\n",
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}