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{
"id": "mp-553914",
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"structure_string": "K2 Cd2 Cu14 Se4 Cl18 O16\n1.0\n4.437242 -7.685529 0.000000\n4.437242 7.685529 0.000000\n0.000000 0.000000 15.763237\nK Cd Cu Se Cl O\n2 2 14 4 18 16\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.904765 0.452383 0.092163 Cu\n0.547617 0.095235 0.407837 Cu\n0.095235 0.547617 0.592163 Cu\n0.452383 0.547617 0.592163 Cu\n0.547617 0.452383 0.407837 Cu\n0.452383 0.904765 0.592163 Cu\n0.452383 0.904765 0.907837 Cu\n0.452383 0.547617 0.907837 Cu\n0.904765 0.452383 0.407837 Cu\n0.095235 0.547617 0.907837 Cu\n0.547617 0.095235 0.092163 Cu\n0.547617 0.452383 0.092163 Cu\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.598582 Se\n0.333333 0.666667 0.098582 Se\n0.666667 0.333333 0.901418 Se\n0.333333 0.666667 0.401418 Se\n0.509064 0.018128 0.250000 Cl\n0.277613 0.138807 0.399171 Cl\n0.722387 0.861193 0.899171 Cl\n0.509064 0.490936 0.250000 Cl\n0.138807 0.861193 0.899171 Cl\n0.138807 0.277613 0.899171 Cl\n0.861193 0.722387 0.100829 Cl\n0.018128 0.509064 0.750000 Cl\n0.861193 0.722387 0.399171 Cl\n0.490936 0.509064 0.750000 Cl\n0.981872 0.490936 0.250000 Cl\n0.138807 0.277613 0.600829 Cl\n0.722387 0.861193 0.600829 Cl\n0.490936 0.981872 0.750000 Cl\n0.277613 0.138807 0.100829 Cl\n0.138807 0.861193 0.600829 Cl\n0.861193 0.138807 0.399171 Cl\n0.861193 0.138807 0.100829 Cl\n0.567802 0.135604 0.545067 O\n0.666667 0.333333 0.128084 O\n0.864396 0.432198 0.545067 O\n0.567802 0.432198 0.954933 O\n0.333333 0.666667 0.628084 O\n0.567802 0.135604 0.954933 O\n0.135604 0.567802 0.454933 O\n0.135604 0.567802 0.045067 O\n0.432198 0.567802 0.045067 O\n0.333333 0.666667 0.871916 O\n0.432198 0.864396 0.045067 O\n0.567802 0.432198 0.545067 O\n0.864396 0.432198 0.954933 O\n0.666667 0.333333 0.371916 O\n0.432198 0.567802 0.454933 O\n0.432198 0.864396 0.454933 O\n",
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"volume_molar": 11.561792131825358,
"formula_full": "K2 Cd2 Cu14 Se4 Cl18 O16",
"formula_reduced": "KCdCu7Se2Cl9O8",
"formula_anonymous": "ABC2D7E8F9",
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"updated_at": "2021-11-28T01:35:28.597000Z",
"spacegroup": 194
},
{
"id": "mp-1201289",
"created_at": "2022-09-04T14:43:05.122016Z",
"structure_string": "K2 Ca1 Zr1 H16 C8 O24\n1.0\n0.000000 0.000000 -9.089330\n-5.735056 5.735056 -4.544665\n5.735056 5.735056 -4.544665\nK Ca Zr H C O\n2 1 1 16 8 24\ndirect\n0.500000 0.000000 0.000000 K\n0.250000 0.500000 0.500000 K\n0.750000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Zr\n0.750229 0.842297 0.638034 H\n0.230560 0.157703 0.361966 H\n0.611737 0.638034 0.157703 H\n0.407474 0.361966 0.842297 H\n0.871103 0.931423 0.607543 H\n0.410069 0.068577 0.392457 H\n0.521354 0.607543 0.068577 H\n0.197474 0.392457 0.931423 H\n0.230166 0.895598 0.422122 H\n0.547885 0.104402 0.577878 H\n0.347712 0.422122 0.104402 H\n0.874237 0.577878 0.895598 H\n0.134667 0.862674 0.339956 H\n0.337297 0.137326 0.660044 H\n0.525377 0.339956 0.137326 H\n0.002659 0.660044 0.862674 H\n0.417879 0.781207 0.775308 C\n0.974394 0.218793 0.224692 C\n0.806813 0.775308 0.218793 C\n0.800914 0.224692 0.781207 C\n0.306476 0.724958 0.738332 C\n0.769765 0.275042 0.261668 C\n0.955193 0.738332 0.275042 C\n0.968566 0.261668 0.724958 C\n0.315512 0.895142 0.884378 O\n0.095032 0.104858 0.115622 O\n0.800110 0.884378 0.104858 O\n0.789346 0.115622 0.895142 O\n0.125848 0.803867 0.820941 O\n0.750657 0.196133 0.179059 O\n0.053211 0.820941 0.196133 O\n0.070285 0.179059 0.803867 O\n0.592992 0.715016 0.699824 O\n0.007832 0.284984 0.300176 O\n0.707184 0.699824 0.284984 O\n0.691992 0.300176 0.715016 O\n0.393220 0.612130 0.637587 O\n0.642937 0.387870 0.362413 O\n0.969193 0.637587 0.387870 O\n0.994650 0.362413 0.612130 O\n0.740785 0.947212 0.654786 O\n0.342783 0.052788 0.345214 O\n0.604429 0.654786 0.052788 O\n0.312003 0.345214 0.947212 O\n0.144542 0.848993 0.443369 O\n0.436904 0.151007 0.556631 O\n0.412089 0.443369 0.151007 O\n0.006465 0.556631 0.848993 O\n",
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"elements": [
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"volume_molar": 6.924441516893104,
"formula_full": "K2 Ca1 Zr1 H16 C8 O24",
"formula_reduced": "K2CaZrH16(CO3)8",
"formula_anonymous": "ABC2D8E16F24",
"energy": -347.7964143,
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"updated_at": "2021-11-28T01:36:11.157000Z",
"spacegroup": 82
},
{
"id": "mp-557227",
"created_at": "2022-09-04T14:41:55.617116Z",
"structure_string": "K1 Ca12 Si4 S2 O26 F1\n1.0\n14.037313 -3.623649 0.000000\n14.037313 3.623649 0.000000\n13.101890 0.000000 6.206246\nK Ca Si S O F\n1 12 4 2 26 1\ndirect\n0.000000 0.000000 0.000000 K\n0.083123 0.555780 0.555780 Ca\n0.224895 0.688444 0.688444 Ca\n0.555780 0.555780 0.083123 Ca\n0.688444 0.224895 0.688444 Ca\n0.311556 0.775105 0.311556 Ca\n0.444220 0.916877 0.444220 Ca\n0.555780 0.083123 0.555780 Ca\n0.444220 0.444220 0.916877 Ca\n0.775105 0.311556 0.311556 Ca\n0.688444 0.688444 0.224895 Ca\n0.311556 0.311556 0.775105 Ca\n0.916877 0.444220 0.444220 Ca\n0.795290 0.795290 0.795290 Si\n0.082929 0.082929 0.082929 Si\n0.917071 0.917071 0.917071 Si\n0.204710 0.204710 0.204710 Si\n0.676430 0.676430 0.676430 S\n0.323570 0.323570 0.323570 S\n0.876847 0.876847 0.876847 O\n0.800316 0.800316 0.465498 O\n0.318401 0.318401 0.941251 O\n0.568378 0.568378 0.568378 O\n0.199684 0.534502 0.199684 O\n0.199684 0.199684 0.534502 O\n0.199350 0.820002 0.199350 O\n0.318401 0.941251 0.318401 O\n0.534502 0.199684 0.199684 O\n0.058749 0.681599 0.681599 O\n0.820002 0.199350 0.199350 O\n0.800316 0.465498 0.800316 O\n0.179998 0.800650 0.800650 O\n0.199350 0.199350 0.820002 O\n0.431622 0.431622 0.431622 O\n0.941251 0.318401 0.318401 O\n0.359736 0.359736 0.359736 O\n0.755013 0.755013 0.755013 O\n0.465498 0.800316 0.800316 O\n0.800650 0.800650 0.179998 O\n0.800650 0.179998 0.800650 O\n0.123153 0.123153 0.123153 O\n0.640264 0.640264 0.640264 O\n0.681599 0.681599 0.058749 O\n0.244987 0.244987 0.244987 O\n0.681599 0.058749 0.681599 O\n0.500000 0.500000 0.500000 F\n",
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"volume": 631.3774824275263,
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"formula_full": "K1 Ca12 Si4 S2 O26 F1",
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"spacegroup": 166
},
{
"id": "mp-1248491",
"created_at": "2022-09-04T14:45:04.894043Z",
"structure_string": "K2 Ca8 Si16 H32 O56 F2\n1.0\n9.791554 -0.006729 0.000000\n-0.006729 9.791554 0.000000\n0.000000 0.000000 12.568836\nK Ca Si H O F\n2 8 16 32 56 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.642109 0.825292 0.000000 Ca\n0.325292 0.142109 0.500000 Ca\n0.175852 0.641631 0.000000 Ca\n0.141631 0.675852 0.500000 Ca\n0.674708 0.857891 0.500000 Ca\n0.357891 0.174708 0.000000 Ca\n0.858369 0.324148 0.500000 Ca\n0.824148 0.358369 0.000000 Ca\n0.505277 0.729397 0.240283 Si\n0.770603 0.994723 0.259717 Si\n0.729002 0.495216 0.240288 Si\n0.004784 0.770998 0.740288 Si\n0.770603 0.994723 0.740283 Si\n0.729002 0.495216 0.759712 Si\n0.995216 0.229002 0.259712 Si\n0.505277 0.729397 0.759717 Si\n0.229397 0.005277 0.740283 Si\n0.995216 0.229002 0.740288 Si\n0.229397 0.005277 0.259717 Si\n0.494723 0.270603 0.759717 Si\n0.004784 0.770998 0.259712 Si\n0.270998 0.504784 0.759712 Si\n0.270998 0.504784 0.240288 Si\n0.494723 0.270603 0.240283 Si\n0.887273 0.592780 0.631425 H\n0.592700 0.113339 0.369032 H\n0.376657 0.679101 0.469784 H\n0.386661 0.907300 0.869032 H\n0.820899 0.123343 0.030216 H\n0.876696 0.815876 0.030160 H\n0.592700 0.113339 0.630968 H\n0.623343 0.320899 0.469784 H\n0.407300 0.886661 0.630968 H\n0.820899 0.123343 0.969784 H\n0.112727 0.407220 0.368575 H\n0.179101 0.876657 0.969784 H\n0.907220 0.612727 0.131425 H\n0.684124 0.623304 0.530160 H\n0.123304 0.184124 0.969840 H\n0.386661 0.907300 0.130968 H\n0.876696 0.815876 0.969840 H\n0.315876 0.376696 0.469840 H\n0.092780 0.387273 0.868575 H\n0.613339 0.092700 0.869032 H\n0.887273 0.592780 0.368575 H\n0.407300 0.886661 0.369032 H\n0.684124 0.623304 0.469840 H\n0.112727 0.407220 0.631425 H\n0.315876 0.376696 0.530160 H\n0.092780 0.387273 0.131425 H\n0.613339 0.092700 0.130968 H\n0.907220 0.612727 0.868575 H\n0.623343 0.320899 0.530216 H\n0.376657 0.679101 0.530216 H\n0.179101 0.876657 0.030216 H\n0.123304 0.184124 0.030160 H\n0.972884 0.732776 0.385423 O\n0.637599 0.635006 0.732877 O\n0.862627 0.134633 0.766681 O\n0.675706 0.006599 0.137234 O\n0.267036 0.973457 0.385563 O\n0.526543 0.232964 0.114437 O\n0.174945 0.493876 0.637930 O\n0.232776 0.472884 0.885423 O\n0.637599 0.635006 0.267123 O\n0.006124 0.325055 0.137930 O\n0.027116 0.267224 0.614577 O\n0.406654 0.093346 0.750000 O\n0.767224 0.527116 0.885423 O\n0.993876 0.674945 0.862070 O\n0.027116 0.267224 0.385423 O\n0.093058 0.593058 0.750000 O\n0.473457 0.767036 0.114437 O\n0.906942 0.406942 0.250000 O\n0.406654 0.093346 0.250000 O\n0.906942 0.406942 0.750000 O\n0.267036 0.973457 0.614437 O\n0.365367 0.637373 0.733319 O\n0.137373 0.865367 0.766681 O\n0.362401 0.364994 0.732877 O\n0.862627 0.134633 0.233319 O\n0.137373 0.865367 0.233319 O\n0.006124 0.325055 0.862070 O\n0.972884 0.732776 0.614577 O\n0.675706 0.006599 0.862766 O\n0.993876 0.674945 0.137930 O\n0.324294 0.993401 0.862766 O\n0.593346 0.906654 0.250000 O\n0.093058 0.593058 0.250000 O\n0.365367 0.637373 0.266681 O\n0.732964 0.026543 0.385563 O\n0.593346 0.906654 0.750000 O\n0.825055 0.506124 0.637930 O\n0.324294 0.993401 0.137234 O\n0.473457 0.767036 0.885563 O\n0.174945 0.493876 0.362070 O\n0.864994 0.862401 0.232877 O\n0.864994 0.862401 0.767123 O\n0.506599 0.175706 0.362766 O\n0.493401 0.824294 0.637234 O\n0.634633 0.362627 0.266681 O\n0.767224 0.527116 0.114577 O\n0.135006 0.137599 0.232877 O\n0.362401 0.364994 0.267123 O\n0.135006 0.137599 0.767123 O\n0.232776 0.472884 0.114577 O\n0.506599 0.175706 0.637234 O\n0.634633 0.362627 0.733319 O\n0.732964 0.026543 0.614437 O\n0.526543 0.232964 0.885563 O\n0.493401 0.824294 0.362766 O\n0.825055 0.506124 0.362070 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
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"elements": [
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"formula_full": "K2 Ca8 Si16 H32 O56 F2",
"formula_reduced": "KCa4Si8H16O28F",
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"updated_at": "2021-11-28T01:36:49.346000Z",
"spacegroup": 128
},
{
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{
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"created_at": "2022-09-04T14:39:40.399515Z",
"structure_string": "K1 Ca1 Ni2 H3 Se2 O10\n1.0\n4.489861 3.042932 -1.767245\n4.699735 -3.123608 -1.371351\n-1.105688 0.558027 -9.279302\nK Ca Ni H Se O\n1 1 2 3 2 10\ndirect\n0.443523 0.483004 0.513953 K\n0.062421 0.022031 0.132452 Ca\n0.008903 0.607294 0.929593 Ni\n0.569732 0.070550 0.925494 Ni\n0.677330 0.679504 0.776361 H\n0.293890 0.506281 0.131935 H\n0.479272 0.541357 0.965317 H\n0.850404 0.780339 0.391969 Se\n0.098372 0.075012 0.738151 Se\n0.901379 0.720184 0.563211 O\n0.258228 0.124053 0.576695 O\n0.180144 0.649620 0.273154 O\n0.800632 0.095358 0.355309 O\n0.767052 0.211942 0.756587 O\n0.211461 0.760577 0.770752 O\n0.655182 0.703163 0.882106 O\n0.360532 0.450863 0.019321 O\n0.809431 0.909990 0.051736 O\n0.169875 0.206642 0.876902 O\n",
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"elements": [
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"H",
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],
"chemical_system": "Ca-H-K-Ni-O-Se",
"density": 3.155128289995497,
"density_atomic": 0.06976063095902646,
"volume": 272.3599219043697,
"volume_molar": 8.632577826793272,
"formula_full": "K1 Ca1 Ni2 H3 Se2 O10",
"formula_reduced": "KCaNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
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"updated_at": "2021-11-28T01:34:35.839000Z",
"spacegroup": 1
},
{
"id": "mp-1234797",
"created_at": "2022-09-04T14:41:45.131242Z",
"structure_string": "K1 Ca1 Ni2 H3 Se2 O10\n1.0\n4.217368 3.389688 -2.014569\n4.220781 -3.392744 -2.011906\n-0.071149 0.002537 -8.761831\nK Ca Ni H Se O\n1 1 2 3 2 10\ndirect\n0.687558 0.317936 0.498419 K\n0.197699 0.789734 0.503222 Ca\n0.960525 0.504217 0.001229 Ni\n0.495584 0.023360 0.999087 Ni\n0.647803 0.687710 0.813679 H\n0.320610 0.333494 0.189747 H\n0.450342 0.519941 0.008130 H\n0.936861 0.922560 0.218188 Se\n0.074110 0.058644 0.783285 Se\n0.830294 0.800938 0.435747 O\n0.194529 0.164277 0.565740 O\n0.267713 0.893321 0.226708 O\n0.791991 0.237902 0.199442 O\n0.757180 0.196914 0.801576 O\n0.117596 0.724362 0.778775 O\n0.609384 0.677117 0.932821 O\n0.320682 0.385581 0.071484 O\n0.763653 0.782646 0.143258 O\n0.209361 0.231872 0.860461 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ca-H-K-Ni-O-Se",
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"density_atomic": 0.07548778496826251,
"volume": 251.69635071406861,
"volume_molar": 7.977636067254988,
"formula_full": "K1 Ca1 Ni2 H3 Se2 O10",
"formula_reduced": "KCaNi2H3(SeO5)2",
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"updated_at": "2021-11-28T01:35:44.772000Z",
"spacegroup": 1
},
{
"id": "mp-1233148",
"created_at": "2022-09-04T14:40:20.183138Z",
"structure_string": "K1 Ca1 Ni2 H3 Se2 O10\n1.0\n4.255075 2.893786 -2.073413\n4.584741 -3.873133 -2.843488\n0.375489 -0.972357 -9.400941\nK Ca Ni H Se O\n1 1 2 3 2 10\ndirect\n0.656576 0.372725 0.453698 K\n0.955460 0.519962 0.683283 Ca\n0.008062 0.470247 0.988473 Ni\n0.489602 0.089128 0.999417 Ni\n0.563013 0.778443 0.883741 H\n0.319016 0.296770 0.204003 H\n0.497947 0.498811 0.000151 H\n0.942590 0.925426 0.234209 Se\n0.109274 0.999069 0.768190 Se\n0.817480 0.763638 0.434259 O\n0.205758 0.210623 0.570128 O\n0.277328 0.831500 0.204917 O\n0.835367 0.215823 0.207571 O\n0.769389 0.172564 0.785454 O\n0.085709 0.764551 0.743239 O\n0.647233 0.606511 0.914952 O\n0.336703 0.356146 0.083856 O\n0.817919 0.866983 0.123584 O\n0.191908 0.251700 0.881208 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 3.17060957279354,
"density_atomic": 0.07010292577457203,
"volume": 271.03005744864,
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"formula_full": "K1 Ca1 Ni2 H3 Se2 O10",
"formula_reduced": "KCaNi2H3(SeO5)2",
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"energy": -109.27898684,
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"updated_at": "2021-11-28T01:34:46.351000Z",
"spacegroup": 1
},
{
"id": "mp-720217",
"created_at": "2022-09-04T14:42:49.593312Z",
"structure_string": "K3 Ca2 Mg10 Si16 H4 O48\n1.0\n8.205909 0.000000 0.000000\n-3.934854 7.435296 0.000000\n-2.002085 -1.267182 14.966701\nK Ca Mg Si H O\n3 2 10 16 4 48\ndirect\n0.541730 0.762956 0.391480 K\n0.000000 0.500000 0.000000 K\n0.458270 0.237044 0.608520 K\n0.747822 0.978585 0.810388 Ca\n0.252178 0.021415 0.189612 Ca\n0.706501 0.791686 0.628729 Mg\n0.235431 0.512596 0.512799 Mg\n0.138008 0.967832 0.719339 Mg\n0.861992 0.032168 0.280661 Mg\n0.764569 0.487404 0.487201 Mg\n0.293499 0.208314 0.371271 Mg\n0.739694 0.862694 0.026347 Mg\n0.655375 0.191091 0.356512 Mg\n0.344625 0.808909 0.643488 Mg\n0.260306 0.137306 0.973653 Mg\n0.836842 0.524829 0.710285 Si\n0.363510 0.736466 0.896636 Si\n0.826844 0.117491 0.500584 Si\n0.008105 0.210756 0.116842 Si\n0.991895 0.789244 0.883158 Si\n0.173156 0.882509 0.499416 Si\n0.636490 0.263534 0.103364 Si\n0.163158 0.475171 0.289715 Si\n0.442660 0.772931 0.182602 Si\n0.999106 0.248141 0.683505 Si\n0.413673 0.513671 0.052953 Si\n0.408848 0.558943 0.748086 Si\n0.591152 0.441057 0.251914 Si\n0.586327 0.486329 0.947047 Si\n0.000894 0.751859 0.316495 Si\n0.557340 0.227069 0.817398 Si\n0.626342 0.695710 0.749055 H\n0.373658 0.304290 0.250945 H\n0.308536 0.851773 0.069817 H\n0.691464 0.148227 0.930183 H\n0.768583 0.653533 0.266372 O\n0.046197 0.276173 0.224837 O\n0.735289 0.155061 0.686815 O\n0.022871 0.561096 0.288278 O\n0.400391 0.596446 0.634164 O\n0.399003 0.052546 0.759416 O\n0.181591 0.334425 0.062565 O\n0.683238 0.205613 0.495689 O\n0.425447 0.101915 0.067436 O\n0.984842 0.465658 0.456071 O\n0.762636 0.912134 0.523267 O\n0.298378 0.582098 0.967607 O\n0.701622 0.417902 0.032393 O\n0.237364 0.087866 0.476733 O\n0.015158 0.534342 0.543929 O\n0.574553 0.898085 0.932564 O\n0.316762 0.794387 0.504311 O\n0.818409 0.665575 0.937435 O\n0.600997 0.947454 0.240584 O\n0.977129 0.438904 0.711722 O\n0.264711 0.844939 0.313185 O\n0.955692 0.042654 0.713786 O\n0.953803 0.723827 0.775163 O\n0.599609 0.403554 0.365836 O\n0.614155 0.958848 0.670008 O\n0.231417 0.346467 0.733628 O\n0.260327 0.779360 0.120655 O\n0.658824 0.407543 0.764977 O\n0.017613 0.990636 0.899939 O\n0.670473 0.297068 0.215631 O\n0.979034 0.752865 0.425446 O\n0.200283 0.806839 0.915840 O\n0.748835 0.568583 0.616876 O\n0.460288 0.267196 0.898016 O\n0.505754 0.441409 0.140136 O\n0.859257 0.128557 0.393617 O\n0.140743 0.871443 0.606383 O\n0.494246 0.558591 0.859864 O\n0.539712 0.732804 0.101984 O\n0.251165 0.431417 0.383124 O\n0.799717 0.193161 0.084160 O\n0.020966 0.247135 0.574554 O\n0.329527 0.702932 0.784369 O\n0.341176 0.592457 0.235023 O\n0.739673 0.220640 0.879345 O\n0.385845 0.041152 0.329992 O\n0.982387 0.009364 0.100061 O\n0.044308 0.957346 0.286214 O\n",
"nsites": 83,
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"elements": [
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"Mg",
"Si",
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"O"
],
"chemical_system": "Ca-H-K-Mg-O-Si",
"density": 3.0220078629029175,
"density_atomic": 0.09089229111593106,
"volume": 913.168751507599,
"volume_molar": 6.625579227966534,
"formula_full": "K3 Ca2 Mg10 Si16 H4 O48",
"formula_reduced": "K3Ca2Mg10Si16(HO12)4",
"formula_anonymous": "A2B3C4D10E16F48",
"energy": -577.97961177,
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"updated_at": "2021-11-28T01:35:51.778000Z",
"spacegroup": 2
}
]
}