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{
"id": "mp-1204559",
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"structure_string": "Na4 Ca4 B20 O56\n1.0\n6.711116 0.000000 0.000000\n0.000000 12.469924 0.000000\n-2.327634 0.000000 13.817402\nNa Ca B O\n4 4 20 56\ndirect\n0.871251 0.989589 0.188394 Na\n0.128749 0.489589 0.311606 Na\n0.128749 0.010411 0.811606 Na\n0.871251 0.510411 0.688394 Na\n0.313203 0.593543 0.091881 Ca\n0.686797 0.093543 0.408119 Ca\n0.686797 0.406457 0.908119 Ca\n0.313203 0.906457 0.591881 Ca\n0.677177 0.750432 0.536323 B\n0.322823 0.250432 0.963677 B\n0.322823 0.249568 0.463677 B\n0.677177 0.749568 0.036323 B\n0.502199 0.864092 0.400725 B\n0.497801 0.364092 0.099275 B\n0.497801 0.135908 0.599275 B\n0.502199 0.635908 0.900725 B\n0.877507 0.847035 0.442778 B\n0.122493 0.347035 0.057222 B\n0.122493 0.152965 0.557222 B\n0.877507 0.652965 0.942778 B\n0.160977 0.942757 0.361220 B\n0.839023 0.442757 0.138780 B\n0.839023 0.057243 0.638780 B\n0.160977 0.557243 0.861220 B\n0.262875 0.801807 0.255936 B\n0.737125 0.301807 0.244064 B\n0.737125 0.198193 0.744064 B\n0.262875 0.698193 0.755936 B\n0.704040 0.738729 0.648937 O\n0.295960 0.238729 0.851063 O\n0.295960 0.261271 0.351063 O\n0.704040 0.761271 0.148937 O\n0.653482 0.646692 0.592720 O\n0.346518 0.146692 0.907280 O\n0.346518 0.353308 0.407280 O\n0.653482 0.853308 0.092720 O\n0.855898 0.757573 0.498667 O\n0.144102 0.257573 0.001333 O\n0.144102 0.242427 0.501333 O\n0.855898 0.742427 0.998667 O\n0.504491 0.804181 0.495388 O\n0.495509 0.304181 0.004612 O\n0.495509 0.195819 0.504612 O\n0.504491 0.695819 0.995388 O\n0.712840 0.903435 0.398475 O\n0.287160 0.403435 0.101525 O\n0.287160 0.096565 0.601525 O\n0.712840 0.596565 0.898475 O\n0.373911 0.959071 0.399717 O\n0.626089 0.459071 0.100283 O\n0.626089 0.040929 0.600283 O\n0.373911 0.540929 0.899717 O\n0.440718 0.791788 0.320377 O\n0.559282 0.291788 0.179623 O\n0.559282 0.208212 0.679623 O\n0.440718 0.708212 0.820377 O\n0.072521 0.879329 0.439188 O\n0.927479 0.379329 0.060812 O\n0.927479 0.120671 0.560812 O\n0.072521 0.620671 0.939188 O\n0.126931 0.883563 0.268785 O\n0.873069 0.383563 0.231215 O\n0.873069 0.116437 0.731215 O\n0.126931 0.616437 0.768785 O\n0.220826 0.733284 0.179411 O\n0.779174 0.233284 0.320589 O\n0.779174 0.266716 0.820589 O\n0.220826 0.766716 0.679411 O\n0.971161 0.534371 0.140208 O\n0.028839 0.034371 0.359792 O\n0.028839 0.465629 0.859792 O\n0.971161 0.965629 0.640208 O\n0.373825 0.597411 0.262845 O\n0.626175 0.097411 0.237155 O\n0.626175 0.402589 0.737155 O\n0.373825 0.902589 0.762845 O\n0.771165 0.482434 0.436878 O\n0.228835 0.982434 0.063122 O\n0.228835 0.517566 0.563122 O\n0.771165 0.017566 0.936878 O\n0.230643 0.582397 0.496475 O\n0.769357 0.082397 0.003525 O\n0.769357 0.417603 0.503525 O\n0.230643 0.917603 0.996475 O\n",
"nsites": 84,
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"elements": [
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"B",
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],
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"density": 1.9594047559038414,
"density_atomic": 0.0726430952679763,
"volume": 1156.3383923844203,
"volume_molar": 8.290038768013202,
"formula_full": "Na4 Ca4 B20 O56",
"formula_reduced": "NaCaB5O14",
"formula_anonymous": "ABC5D14",
"energy": -572.05153764,
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"updated_at": "2021-11-28T01:37:24.644000Z",
"spacegroup": 14
},
{
"id": "mp-1223812",
"created_at": "2022-09-04T14:41:56.431932Z",
"structure_string": "K3 Cl1 O1\n1.0\n5.224430 0.000000 0.000000\n0.000000 5.231070 0.000000\n0.000000 0.052156 5.233552\nK Cl O\n3 1 1\ndirect\n0.000000 0.500061 0.041767 K\n0.500000 0.032496 0.002037 K\n0.000000 0.969078 0.516745 K\n0.500000 0.498279 0.496936 Cl\n0.000000 0.000086 0.014816 O\n",
"nsites": 5,
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"formula_full": "K3 Cl1 O1",
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"spacegroup": 6
},
{
"id": "mp-1190969",
"created_at": "2022-09-04T14:48:06.279836Z",
"structure_string": "Mg2 N2 Cl6 O12\n1.0\n-5.551457 0.658036 -0.418537\n-0.540494 -0.365321 -6.618463\n1.133545 -11.359117 -0.711775\nMg N Cl O\n2 2 6 12\ndirect\n0.495046 0.107779 0.816318 Mg\n0.457280 0.946688 0.312408 Mg\n0.899908 0.484635 0.065239 N\n0.951557 0.447510 0.572183 N\n0.615992 0.404532 0.026294 Cl\n0.549403 0.425060 0.596626 Cl\n0.072470 0.941590 0.938069 Cl\n0.031988 0.003331 0.460180 Cl\n0.048563 0.498143 0.695084 Cl\n0.052132 0.367340 0.200702 Cl\n0.316353 0.889153 0.896375 O\n0.844873 0.912048 0.842295 O\n0.182211 0.316972 0.800083 O\n0.581150 0.548545 0.699923 O\n0.036532 0.934137 0.585260 O\n0.535521 0.198461 0.639804 O\n0.260009 0.877105 0.431298 O\n0.552011 0.519554 0.309877 O\n0.813900 0.933475 0.378457 O\n0.236197 0.159583 0.192504 O\n0.477903 0.684173 0.231325 O\n0.642903 0.190687 0.977497 O\n",
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"volume": 407.98153715214687,
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"formula_full": "Mg2 N2 Cl6 O12",
"formula_reduced": "MgN(ClO2)3",
"formula_anonymous": "ABC3D6",
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"updated_at": "2021-11-28T01:38:27.440000Z",
"spacegroup": 1
},
{
"id": "mp-23713",
"created_at": "2022-09-04T14:41:25.847117Z",
"structure_string": "Ca4 H8\n1.0\n3.571681 0.000000 0.000000\n0.000000 5.901373 0.000000\n0.000000 0.000000 6.770971\nCa H\n4 8\ndirect\n0.250000 0.739349 0.610301 Ca\n0.750000 0.260651 0.389699 Ca\n0.250000 0.239349 0.889699 Ca\n0.750000 0.760651 0.110301 Ca\n0.250000 0.474145 0.177073 H\n0.750000 0.525855 0.822927 H\n0.250000 0.974145 0.322927 H\n0.750000 0.025855 0.677073 H\n0.750000 0.644407 0.427543 H\n0.250000 0.355593 0.572457 H\n0.750000 0.144407 0.072457 H\n0.250000 0.855593 0.927543 H\n",
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"elements": [
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],
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"density_atomic": 0.08408229622761372,
"volume": 142.7173202729333,
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"formula_full": "Ca4 H8",
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{
"id": "mp-1199663",
"created_at": "2022-09-04T14:47:23.437162Z",
"structure_string": "Cr8 Co4 H80 N24 Cl4 O32\n1.0\n9.508567 0.000000 0.000000\n0.000000 10.209025 0.000000\n0.000000 6.198049 15.038582\nCr Co H N Cl O\n8 4 80 24 4 32\ndirect\n0.929194 0.916478 0.244091 Cr\n0.429194 0.083522 0.255909 Cr\n0.070806 0.083522 0.755909 Cr\n0.570806 0.916478 0.744091 Cr\n0.746474 0.761668 0.417448 Cr\n0.246474 0.238332 0.082552 Cr\n0.253526 0.238332 0.582552 Cr\n0.753526 0.761668 0.917448 Cr\n0.251463 0.711093 0.060415 Co\n0.751463 0.288907 0.439585 Co\n0.748537 0.288907 0.939585 Co\n0.248537 0.711093 0.560415 Co\n0.501215 0.600603 0.114808 H\n0.001215 0.399397 0.385192 H\n0.498785 0.399397 0.885192 H\n0.998785 0.600603 0.614808 H\n0.401957 0.488205 0.090373 H\n0.901957 0.511795 0.409627 H\n0.598043 0.511795 0.909627 H\n0.098043 0.488205 0.590373 H\n0.375449 0.512289 0.184817 H\n0.875449 0.487711 0.315183 H\n0.624551 0.487711 0.815183 H\n0.124551 0.512289 0.684817 H\n0.258199 0.547741 0.972643 H\n0.758199 0.452259 0.527357 H\n0.741801 0.452259 0.027357 H\n0.241801 0.547741 0.472643 H\n0.315423 0.706788 0.907821 H\n0.815423 0.293212 0.592179 H\n0.684577 0.293212 0.092179 H\n0.184577 0.706788 0.407821 H\n0.145586 0.678731 0.925350 H\n0.645586 0.321269 0.574650 H\n0.854414 0.321269 0.074650 H\n0.354414 0.678731 0.425350 H\n0.140320 0.517473 0.188801 H\n0.640320 0.482527 0.311199 H\n0.859680 0.482527 0.811199 H\n0.359680 0.517473 0.688801 H\n0.098846 0.490751 0.096879 H\n0.598846 0.509249 0.403121 H\n0.901154 0.509249 0.903121 H\n0.401154 0.490751 0.596879 H\n0.008722 0.606774 0.124500 H\n0.508722 0.393226 0.375500 H\n0.991278 0.393226 0.875500 H\n0.491278 0.606774 0.624500 H\n0.353781 0.814547 0.168687 H\n0.853781 0.185453 0.331313 H\n0.646219 0.185453 0.831313 H\n0.146219 0.814547 0.668687 H\n0.251531 0.678133 0.222881 H\n0.751531 0.321867 0.277119 H\n0.748469 0.321867 0.777119 H\n0.248469 0.678133 0.722881 H\n0.179969 0.834611 0.164537 H\n0.679969 0.165389 0.335463 H\n0.820031 0.165389 0.835463 H\n0.320031 0.834611 0.664537 H\n0.033898 0.855124 0.057594 H\n0.533898 0.144876 0.442406 H\n0.966102 0.144876 0.942406 H\n0.466102 0.855124 0.557594 H\n0.037960 0.827151 0.963427 H\n0.537960 0.172849 0.536573 H\n0.962040 0.172849 0.036573 H\n0.462040 0.827151 0.463427 H\n0.134518 0.954054 0.974384 H\n0.634518 0.045946 0.525616 H\n0.865482 0.045946 0.025616 H\n0.365482 0.954054 0.474384 H\n0.450012 0.825899 0.954769 H\n0.950012 0.174101 0.545231 H\n0.549988 0.174101 0.045231 H\n0.049988 0.825899 0.454769 H\n0.470035 0.851836 0.049235 H\n0.970035 0.148164 0.450765 H\n0.529965 0.148164 0.950765 H\n0.029965 0.851836 0.549235 H\n0.360732 0.952731 0.970444 H\n0.860732 0.047269 0.529556 H\n0.639268 0.047269 0.029556 H\n0.139268 0.952731 0.470444 H\n0.657438 0.757207 0.156606 H\n0.157438 0.242793 0.343394 H\n0.342562 0.242793 0.843394 H\n0.842562 0.757207 0.656606 H\n0.594796 0.859462 0.198363 H\n0.094796 0.140538 0.301637 H\n0.405204 0.140538 0.801637 H\n0.905204 0.859462 0.698363 H\n0.399407 0.563897 0.118090 N\n0.899407 0.436103 0.381910 N\n0.600593 0.436103 0.881910 N\n0.100593 0.563897 0.618090 N\n0.242062 0.654540 0.955815 N\n0.742062 0.345460 0.544185 N\n0.757938 0.345460 0.044185 N\n0.257938 0.654540 0.455815 N\n0.108177 0.567646 0.123264 N\n0.608177 0.432354 0.376736 N\n0.891823 0.432354 0.876736 N\n0.391823 0.567646 0.623264 N\n0.260065 0.766940 0.164774 N\n0.760065 0.233060 0.335226 N\n0.739935 0.233060 0.835226 N\n0.239935 0.766940 0.664774 N\n0.099292 0.852123 0.007522 N\n0.599292 0.147877 0.492478 N\n0.900708 0.147877 0.992478 N\n0.400708 0.852123 0.507522 N\n0.397712 0.851228 0.001959 N\n0.897712 0.148772 0.498041 N\n0.602288 0.148772 0.998041 N\n0.102288 0.851228 0.501959 N\n0.257654 0.444675 0.318126 Cl\n0.757654 0.555325 0.181874 Cl\n0.742346 0.555325 0.681874 Cl\n0.242346 0.444675 0.818126 Cl\n0.772029 0.827330 0.299799 O\n0.272029 0.172670 0.200201 O\n0.227971 0.172670 0.700201 O\n0.727971 0.827330 0.799799 O\n0.956122 0.874128 0.157497 O\n0.456122 0.125872 0.342503 O\n0.043878 0.125872 0.842503 O\n0.543878 0.874128 0.657497 O\n0.060450 0.862588 0.313845 O\n0.560450 0.137412 0.186155 O\n0.939550 0.137412 0.686155 O\n0.439550 0.862588 0.813845 O\n0.909324 0.086939 0.212630 O\n0.409324 0.913061 0.287370 O\n0.090676 0.913061 0.787370 O\n0.590676 0.086939 0.712630 O\n0.876234 0.651851 0.464021 O\n0.376234 0.348149 0.035979 O\n0.123766 0.348149 0.535979 O\n0.623766 0.651851 0.964021 O\n0.596267 0.675420 0.439127 O\n0.096267 0.324580 0.060873 O\n0.403733 0.324580 0.560873 O\n0.903733 0.675420 0.939127 O\n0.745340 0.893031 0.450910 O\n0.245340 0.106969 0.049090 O\n0.254660 0.106969 0.549090 O\n0.754660 0.893031 0.950910 O\n0.590634 0.836879 0.144942 O\n0.090634 0.163121 0.355058 O\n0.409366 0.163121 0.855058 O\n0.909366 0.836879 0.644942 O\n",
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"formula_full": "Cr8 Co4 H80 N24 Cl4 O32",
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{
"id": "mp-1094152",
"created_at": "2022-09-04T14:43:56.948036Z",
"structure_string": "Ce14 Se28\n1.0\n4.304635 21.188601 0.000000\n-4.304635 21.188601 0.000000\n0.000000 6.462809 19.387943\nCe Se\n14 28\ndirect\n0.928533 0.928533 0.159323 Ce\n0.071467 0.071467 0.840677 Ce\n0.937650 0.937650 0.913301 Ce\n0.062350 0.062350 0.086699 Ce\n0.630611 0.630611 0.708898 Ce\n0.369389 0.369389 0.291102 Ce\n0.619295 0.619295 0.120311 Ce\n0.380705 0.380705 0.879689 Ce\n0.706662 0.706662 0.865565 Ce\n0.293338 0.293338 0.134435 Ce\n0.720969 0.720969 0.209747 Ce\n0.279031 0.279031 0.790253 Ce\n0.715765 0.715765 0.478213 Ce\n0.284235 0.284235 0.521787 Ce\n0.903522 0.903522 0.051336 Se\n0.096478 0.096478 0.948664 Se\n0.995555 0.995555 0.108490 Se\n0.004445 0.004445 0.891510 Se\n0.158194 0.659606 0.244011 Se\n0.659606 0.158194 0.244011 Se\n0.841806 0.340394 0.755989 Se\n0.340394 0.841806 0.755989 Se\n0.684483 0.684483 0.754668 Se\n0.315517 0.315517 0.245332 Se\n0.328397 0.827779 0.151744 Se\n0.827779 0.328397 0.151744 Se\n0.671603 0.172221 0.848256 Se\n0.172221 0.671603 0.848256 Se\n0.652949 0.652949 0.568777 Se\n0.347051 0.347051 0.431223 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.003483 0.503592 0.138980 Se\n0.503592 0.003483 0.138980 Se\n0.996517 0.496408 0.861020 Se\n0.496408 0.996517 0.861020 Se\n0.657749 0.657749 0.205051 Se\n0.342251 0.342251 0.794949 Se\n0.655122 0.655122 0.984528 Se\n0.344878 0.344878 0.015472 Se\n0.716880 0.716880 0.345136 Se\n0.283120 0.283120 0.654864 Se\n",
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