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{
"id": "mp-541468",
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"structure_string": "Mn4 P8 Pb4 O28\n1.0\n8.585113 0.000000 0.000000\n0.000000 5.489513 0.000000\n0.000000 5.443594 13.096152\nMn P Pb O\n4 8 4 28\ndirect\n0.850720 0.723450 0.603002 Mn\n0.350720 0.276550 0.896998 Mn\n0.149280 0.276550 0.396998 Mn\n0.649280 0.723450 0.103002 Mn\n0.794435 0.335597 0.478995 P\n0.294435 0.664403 0.021005 P\n0.205565 0.664403 0.521005 P\n0.705565 0.335597 0.978995 P\n0.537845 0.423162 0.332032 P\n0.037845 0.576838 0.167968 P\n0.462155 0.576838 0.667968 P\n0.962155 0.423162 0.832032 P\n0.677748 0.022056 0.774686 Pb\n0.177748 0.977944 0.725314 Pb\n0.322252 0.977944 0.225314 Pb\n0.822252 0.022056 0.274686 Pb\n0.828204 0.614722 0.473679 O\n0.328204 0.385278 0.026321 O\n0.171796 0.385278 0.526321 O\n0.671796 0.614722 0.973679 O\n0.800666 0.119704 0.587180 O\n0.300666 0.880296 0.912820 O\n0.199334 0.880296 0.412820 O\n0.699334 0.119704 0.087180 O\n0.896556 0.261300 0.404404 O\n0.396556 0.738700 0.095596 O\n0.103444 0.738700 0.595596 O\n0.603444 0.261300 0.904404 O\n0.614010 0.329324 0.444664 O\n0.114010 0.670676 0.055336 O\n0.385990 0.670676 0.555336 O\n0.885990 0.329324 0.944664 O\n0.365663 0.472882 0.345376 O\n0.865663 0.527118 0.154624 O\n0.634337 0.527118 0.654624 O\n0.134337 0.472882 0.845376 O\n0.616751 0.684092 0.263274 O\n0.116751 0.315908 0.236726 O\n0.383249 0.315908 0.736726 O\n0.883249 0.684092 0.763274 O\n0.565070 0.204015 0.291723 O\n0.065070 0.795985 0.208277 O\n0.434930 0.795985 0.708277 O\n0.934930 0.204015 0.791723 O\n",
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"formula_full": "Mn4 P8 Pb4 O28",
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"spacegroup": 14
},
{
"id": "mp-1078419",
"created_at": "2022-09-04T14:39:09.553540Z",
"structure_string": "Na3 P1 Se4\n1.0\n-3.689800 3.689800 3.689800\n3.689800 -3.689800 3.689800\n3.689800 3.689800 -3.689800\nNa P Se\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 P\n0.351780 0.000000 0.000000 Se\n0.000000 0.351780 0.000000 Se\n0.000000 0.000000 0.351780 Se\n0.648220 0.648220 0.648220 Se\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Na-P-Se",
"density": 3.435954688807416,
"density_atomic": 0.03981268943171437,
"volume": 200.94095913116797,
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"formula_full": "Na3 P1 Se4",
"formula_reduced": "Na3PSe4",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:34:42.106000Z",
"spacegroup": 217
},
{
"id": "mp-759312",
"created_at": "2022-09-04T14:39:07.692643Z",
"structure_string": "Mg2 Si2 H24 O12 F12\n1.0\n9.501418 0.000000 0.000000\n0.000000 6.630703 0.000000\n0.000000 1.555095 8.314194\nMg Si H O F\n2 2 24 12 12\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.435934 0.957087 0.819721 H\n0.064066 0.957087 0.319721 H\n0.976182 0.807845 0.739670 H\n0.671514 0.753518 0.704841 H\n0.523818 0.807845 0.239670 H\n0.732040 0.749081 0.530902 H\n0.275919 0.733860 0.521931 H\n0.828486 0.753518 0.204841 H\n0.396972 0.630658 0.638777 H\n0.767960 0.749081 0.030902 H\n0.224081 0.733860 0.021931 H\n0.103028 0.630658 0.138777 H\n0.896972 0.369342 0.861223 H\n0.775919 0.266140 0.978069 H\n0.232040 0.250919 0.969098 H\n0.603028 0.369342 0.361223 H\n0.171514 0.246482 0.795159 H\n0.724081 0.266140 0.478069 H\n0.267960 0.250919 0.469098 H\n0.476182 0.192155 0.760330 H\n0.328486 0.246482 0.295159 H\n0.023818 0.192155 0.260330 H\n0.935934 0.042913 0.680279 H\n0.564066 0.042913 0.180279 H\n0.961451 0.939133 0.774161 O\n0.538549 0.939133 0.274161 O\n0.671394 0.825932 0.592836 O\n0.376354 0.740292 0.546531 O\n0.828606 0.825932 0.092836 O\n0.123646 0.740292 0.046531 O\n0.876354 0.259708 0.953469 O\n0.171394 0.174068 0.907164 O\n0.623646 0.259708 0.453469 O\n0.328606 0.174068 0.407164 O\n0.461451 0.060867 0.725839 O\n0.038549 0.060867 0.225839 O\n0.407193 0.727573 0.967791 F\n0.092807 0.727573 0.467791 F\n0.647200 0.625495 0.911500 F\n0.852800 0.625495 0.411500 F\n0.946014 0.547336 0.683914 F\n0.446014 0.452664 0.816086 F\n0.553986 0.547336 0.183914 F\n0.053986 0.452664 0.316086 F\n0.147200 0.374505 0.588500 F\n0.352800 0.374505 0.088500 F\n0.907193 0.272427 0.532209 F\n0.592807 0.272427 0.032209 F\n",
"nsites": 52,
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"elements": [
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"H",
"O",
"F"
],
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"density": 1.7402431541918686,
"density_atomic": 0.0992739242091086,
"volume": 523.8032082872865,
"volume_molar": 6.066185867010841,
"formula_full": "Mg2 Si2 H24 O12 F12",
"formula_reduced": "MgSiH12(OF)6",
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"updated_at": "2021-11-28T01:34:26.566000Z",
"spacegroup": 14
},
{
"id": "mp-1210463",
"created_at": "2022-09-04T14:39:08.059791Z",
"structure_string": "Na6 Cu2 F12\n1.0\n4.560690 0.000000 -3.161911\n0.000000 5.760849 0.000000\n4.551038 0.000000 6.541608\nNa Cu F\n6 2 12\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.014680 0.442243 0.255301 Na\n0.985320 0.557757 0.744699 Na\n0.485320 0.942243 0.244699 Na\n0.514680 0.057757 0.755301 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.164757 0.721450 0.070338 F\n0.835243 0.278550 0.929662 F\n0.335243 0.221450 0.429662 F\n0.664757 0.778550 0.570338 F\n0.883829 0.056504 0.225705 F\n0.116171 0.943496 0.774295 F\n0.616171 0.556504 0.274295 F\n0.383829 0.443496 0.725705 F\n0.285095 0.175599 0.053341 F\n0.714905 0.824401 0.946659 F\n0.214905 0.675599 0.446659 F\n0.785095 0.324401 0.553341 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cu-F-Na",
"density": 3.2133601282650885,
"density_atomic": 0.07850246419845376,
"volume": 254.76907259165927,
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"formula_full": "Na6 Cu2 F12",
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"formula_anonymous": "AB3C6",
"energy": -89.65514508,
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{
"id": "mp-1201370",
"created_at": "2022-09-04T14:39:08.794403Z",
"structure_string": "Ni8 P8 O32\n1.0\n7.344024 0.000000 0.000000\n0.000000 9.008804 0.000000\n0.000000 0.000000 9.872689\nNi P O\n8 8 32\ndirect\n0.840936 0.594133 0.592085 Ni\n0.159064 0.405867 0.092085 Ni\n0.840936 0.905867 0.092085 Ni\n0.159064 0.094133 0.592085 Ni\n0.152850 0.404853 0.425501 Ni\n0.847150 0.595147 0.925501 Ni\n0.152850 0.095147 0.925501 Ni\n0.847150 0.904853 0.425501 Ni\n0.258189 0.748824 0.511370 P\n0.741811 0.251176 0.011370 P\n0.258189 0.751176 0.011370 P\n0.741811 0.248824 0.511370 P\n0.837498 0.586634 0.257204 P\n0.162502 0.413366 0.757204 P\n0.837498 0.913366 0.757204 P\n0.162502 0.086634 0.257204 P\n0.614676 0.531132 0.694361 O\n0.385324 0.468868 0.194361 O\n0.614676 0.968868 0.194361 O\n0.385324 0.031132 0.694361 O\n0.383248 0.467931 0.329368 O\n0.616752 0.532069 0.829368 O\n0.383248 0.032069 0.829368 O\n0.616752 0.967931 0.329368 O\n0.140685 0.611547 0.516984 O\n0.859315 0.388453 0.016984 O\n0.140685 0.888453 0.016984 O\n0.859315 0.111547 0.516984 O\n0.456814 0.747004 0.518307 O\n0.543186 0.252996 0.018307 O\n0.456814 0.752996 0.018307 O\n0.543186 0.247004 0.518307 O\n0.853390 0.389022 0.498515 O\n0.146610 0.610978 0.998515 O\n0.853390 0.110978 0.998515 O\n0.146610 0.889022 0.498515 O\n0.819956 0.684197 0.385922 O\n0.180044 0.315803 0.885922 O\n0.819956 0.815803 0.885922 O\n0.180044 0.184197 0.385922 O\n0.823975 0.815686 0.627976 O\n0.176025 0.184314 0.127976 O\n0.823975 0.684314 0.127976 O\n0.176025 0.315686 0.627976 O\n0.982831 0.509445 0.757807 O\n0.017169 0.490555 0.257807 O\n0.982831 0.990555 0.257807 O\n0.017169 0.009445 0.757807 O\n",
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"formula_full": "Ni8 P8 O32",
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{
"id": "mp-1215080",
"created_at": "2022-09-04T14:39:07.800906Z",
"structure_string": "Ag12 S1 Br1\n1.0\n19.427257 0.000000 0.000000\n0.000000 19.427257 0.000000\n0.000000 0.000000 19.427257\nAg S Br\n12 1 1\ndirect\n0.097807 0.500000 0.000000 Ag\n0.902193 0.500000 0.000000 Ag\n0.000000 0.097807 0.500000 Ag\n0.500000 0.097807 0.000000 Ag\n0.000000 0.902193 0.500000 Ag\n0.500000 0.902193 0.000000 Ag\n0.500000 0.000000 0.097807 Ag\n0.097807 0.000000 0.500000 Ag\n0.500000 0.000000 0.902193 Ag\n0.902193 0.000000 0.500000 Ag\n0.000000 0.500000 0.097807 Ag\n0.000000 0.500000 0.902193 Ag\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n",
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],
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{
"id": "mp-1221989",
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"structure_string": "Na4 Cd7 N30 O36\n1.0\n6.984072 -9.935379 0.000000\n6.984072 9.935379 0.000000\n-7.149768 0.000000 9.816814\nNa Cd N O\n4 7 30 36\ndirect\n0.001617 0.001617 0.506176 Na\n0.001617 0.506176 0.001617 Na\n0.506176 0.001617 0.001617 Na\n0.522033 0.522033 0.522033 Na\n0.969845 0.969845 0.753650 Cd\n0.969845 0.753650 0.969845 Cd\n0.753650 0.969845 0.969845 Cd\n0.234823 0.234823 0.234823 Cd\n0.997898 0.997898 0.236332 Cd\n0.236332 0.997898 0.997898 Cd\n0.997898 0.236332 0.997898 Cd\n0.262375 0.262375 0.999063 N\n0.262375 0.999063 0.262375 N\n0.999063 0.262375 0.262375 N\n0.733946 0.003920 0.733946 N\n0.003920 0.733946 0.733946 N\n0.733946 0.733946 0.003920 N\n0.001484 0.738384 0.264884 N\n0.738384 0.264884 0.001484 N\n0.264884 0.001484 0.738384 N\n0.738384 0.001484 0.264884 N\n0.264884 0.738384 0.001484 N\n0.001484 0.264884 0.738384 N\n0.466398 0.733739 0.733739 N\n0.266006 0.531097 0.266006 N\n0.733739 0.466398 0.733739 N\n0.531097 0.266006 0.266006 N\n0.266006 0.266006 0.531097 N\n0.733739 0.733739 0.466398 N\n0.343358 0.343358 0.996826 N\n0.343358 0.996826 0.343358 N\n0.996826 0.343358 0.343358 N\n0.646300 0.991744 0.646300 N\n0.991744 0.646300 0.646300 N\n0.646300 0.646300 0.991744 N\n0.173879 0.173879 0.001232 N\n0.173878 0.001232 0.173879 N\n0.001232 0.173879 0.173879 N\n0.828678 0.014777 0.828678 N\n0.014777 0.828678 0.828678 N\n0.828678 0.828678 0.014777 N\n0.001731 0.698637 0.152074 O\n0.698637 0.152074 0.001731 O\n0.152074 0.001731 0.698637 O\n0.698637 0.001731 0.152074 O\n0.152074 0.698637 0.001731 O\n0.001731 0.152074 0.698637 O\n0.527835 0.849896 0.849896 O\n0.311318 0.463750 0.311318 O\n0.849896 0.527835 0.849896 O\n0.463750 0.311318 0.311318 O\n0.311318 0.311318 0.463750 O\n0.849896 0.849896 0.527835 O\n0.000260 0.672625 0.322072 O\n0.672625 0.322072 0.000260 O\n0.322072 0.000260 0.672625 O\n0.672625 0.000260 0.322072 O\n0.322072 0.672625 0.000260 O\n0.000260 0.322072 0.672625 O\n0.341510 0.667941 0.667941 O\n0.328853 0.655247 0.328853 O\n0.667941 0.341510 0.667941 O\n0.655247 0.328853 0.328853 O\n0.328853 0.328853 0.655247 O\n0.667941 0.667941 0.341510 O\n0.003307 0.852130 0.317525 O\n0.852130 0.317525 0.003307 O\n0.317525 0.003307 0.852130 O\n0.852130 0.003307 0.317525 O\n0.317525 0.852130 0.003307 O\n0.003307 0.317525 0.852130 O\n0.542771 0.700322 0.700322 O\n0.151535 0.463177 0.151535 O\n0.700322 0.542771 0.700322 O\n0.463177 0.151535 0.151535 O\n0.151535 0.151535 0.463177 O\n0.700322 0.700322 0.542771 O\n",
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"formula_full": "Na4 Cd7 N30 O36",
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"spacegroup": 160
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{
"id": "mp-1093724",
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"structure_string": "Mn1 Si1 Os2\n1.0\n-4.757509 5.098402 6.966291\n4.757509 -5.098402 6.966291\n4.757509 5.098402 -6.966291\nMn Si Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.230429 0.230429 Os\n0.000000 0.769571 0.769571 Os\n",
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"elements": [
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