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{
"id": "mp-561321",
"created_at": "2022-09-04T14:43:13.508421Z",
"structure_string": "As8 Se8 S16 N16 Cl8 F48\n1.0\n19.990687 0.000000 0.000000\n0.000000 9.545536 0.000000\n0.000000 6.695062 10.551034\nAs Se S N Cl F\n8 8 16 16 8 48\ndirect\n0.965033 0.499709 0.247917 As\n0.207710 0.029546 0.400278 As\n0.707710 0.970454 0.099722 As\n0.534967 0.499709 0.747917 As\n0.034967 0.500291 0.752083 As\n0.292290 0.029546 0.900278 As\n0.465033 0.500291 0.252083 As\n0.792290 0.970454 0.599722 As\n0.278306 0.392919 0.469146 Se\n0.484762 0.141395 0.676135 Se\n0.984762 0.858605 0.823865 Se\n0.221694 0.392919 0.969146 Se\n0.515238 0.858605 0.323865 Se\n0.778306 0.607081 0.030854 Se\n0.721694 0.607081 0.530854 Se\n0.015238 0.141395 0.176135 Se\n0.649559 0.437798 0.100921 S\n0.492670 0.916258 0.887263 S\n0.103137 0.067781 0.754070 S\n0.735769 0.388671 0.743301 S\n0.764231 0.388671 0.243301 S\n0.235769 0.611329 0.756699 S\n0.896863 0.932219 0.245930 S\n0.507330 0.083742 0.112737 S\n0.603137 0.932219 0.745930 S\n0.007330 0.916258 0.387263 S\n0.992670 0.083742 0.612737 S\n0.396863 0.067781 0.254070 S\n0.264231 0.611329 0.256699 S\n0.350441 0.562202 0.899079 S\n0.850441 0.437798 0.600921 S\n0.149559 0.562202 0.399079 S\n0.805736 0.587475 0.495860 N\n0.809888 0.341461 0.727502 N\n0.934595 0.097777 0.142631 N\n0.565405 0.097777 0.642631 N\n0.305736 0.412525 0.004140 N\n0.694264 0.587475 0.995860 N\n0.434595 0.902223 0.357369 N\n0.065405 0.902223 0.857369 N\n0.938094 0.845781 0.372103 N\n0.309888 0.658539 0.772498 N\n0.061906 0.154219 0.627897 N\n0.438094 0.154219 0.127897 N\n0.194264 0.412525 0.504140 N\n0.190112 0.658539 0.272498 N\n0.690112 0.341461 0.227502 N\n0.561906 0.845781 0.872103 N\n0.586574 0.962520 0.402364 Cl\n0.660306 0.477741 0.458747 Cl\n0.913426 0.962520 0.902364 Cl\n0.839694 0.477741 0.958747 Cl\n0.339694 0.522259 0.541253 Cl\n0.160306 0.522259 0.041253 Cl\n0.086574 0.037480 0.097636 Cl\n0.413426 0.037480 0.597636 Cl\n0.014070 0.445779 0.907913 F\n0.767612 0.761676 0.658106 F\n0.502283 0.690490 0.716058 F\n0.615799 0.593024 0.691966 F\n0.456323 0.402052 0.804436 F\n0.317923 0.823255 0.957449 F\n0.232388 0.238324 0.341894 F\n0.231712 0.057254 0.253447 F\n0.043677 0.402052 0.304436 F\n0.182836 0.007507 0.544283 F\n0.682836 0.992493 0.955717 F\n0.768288 0.942746 0.746553 F\n0.442349 0.554181 0.097338 F\n0.568671 0.308299 0.778685 F\n0.942349 0.445819 0.402662 F\n0.289269 0.958999 0.460986 F\n0.817923 0.176745 0.542551 F\n0.817164 0.992493 0.455717 F\n0.997717 0.690490 0.216058 F\n0.317164 0.007507 0.044283 F\n0.115799 0.406976 0.808034 F\n0.874753 0.898241 0.662310 F\n0.789269 0.041001 0.039014 F\n0.182077 0.823255 0.457449 F\n0.125247 0.101759 0.337690 F\n0.485930 0.445779 0.407913 F\n0.002283 0.309510 0.783942 F\n0.267612 0.238324 0.841894 F\n0.931329 0.308299 0.278685 F\n0.557651 0.445819 0.902662 F\n0.731712 0.942746 0.246553 F\n0.431329 0.691701 0.221315 F\n0.732388 0.761676 0.158106 F\n0.625247 0.898241 0.162310 F\n0.210731 0.958999 0.960986 F\n0.514070 0.554221 0.592087 F\n0.710731 0.041001 0.539014 F\n0.884201 0.593024 0.191966 F\n0.068671 0.691701 0.721315 F\n0.497717 0.309510 0.283942 F\n0.956323 0.597948 0.695564 F\n0.374753 0.101759 0.837690 F\n0.543677 0.597948 0.195564 F\n0.268288 0.057254 0.753447 F\n0.384201 0.406976 0.308034 F\n0.985930 0.554221 0.092087 F\n0.057651 0.554181 0.597338 F\n0.682077 0.176745 0.042551 F\n",
"nsites": 104,
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"elements": [
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"S",
"N",
"Cl",
"F"
],
"chemical_system": "As-Cl-F-N-S-Se",
"density": 2.609322929226686,
"density_atomic": 0.051654751615594054,
"volume": 2013.3675363294833,
"volume_molar": 11.658444909029386,
"formula_full": "As8 Se8 S16 N16 Cl8 F48",
"formula_reduced": "AsSeS2N2ClF6",
"formula_anonymous": "ABCD2E2F6",
"energy": -513.14947273,
"energy_per_atom": -4.9341295454807685,
"energy_above_hull": null,
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"energy_uncorrected": -480.2854727299999,
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"updated_at": "2021-11-28T01:36:13.796000Z",
"spacegroup": 14
},
{
"id": "mp-1233942",
"created_at": "2022-09-04T14:43:11.805722Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.274827 0.000000 0.000000\n0.000000 8.969491 -1.410006\n0.000000 -0.006816 9.096985\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.839488 0.600185 Ba\n0.750000 0.633082 0.865895 Ba\n0.250000 0.398906 0.160364 Ba\n0.750000 0.074714 0.926660 Ba\n0.250000 0.891739 0.108391 Ba\n0.750000 0.134855 0.368500 Ba\n0.750000 0.294583 0.706258 Mg\n0.250000 0.276109 0.723357 Sc\n0.750000 0.717923 0.281550 Sc\n0.250000 0.473090 0.525435 C\n0.750000 0.525148 0.475911 C\n0.250000 0.567019 0.432246 O\n0.750000 0.668826 0.521129 O\n0.250000 0.517773 0.669749 O\n0.250000 0.328459 0.480143 O\n0.750000 0.430123 0.571567 O\n0.750000 0.478765 0.332727 O\n0.490994 0.152404 0.153335 F\n0.250000 0.128929 0.875592 F\n0.750000 0.882433 0.116354 F\n0.489895 0.848215 0.847613 F\n0.542053 0.138545 0.642855 F\n0.507339 0.633718 0.116008 F\n0.958401 0.358779 0.861277 F\n0.541599 0.358779 0.861277 F\n0.957947 0.138545 0.642855 F\n0.992939 0.883787 0.365049 F\n0.010105 0.848215 0.847613 F\n0.009006 0.152404 0.153335 F\n0.992661 0.633718 0.116008 F\n0.507061 0.883787 0.365049 F\n",
"nsites": 31,
"nelements": 6,
"elements": [
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"Sc",
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],
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"density": 4.295150284543405,
"density_atomic": 0.060554415437241604,
"volume": 511.93624405685654,
"volume_molar": 9.945006844697106,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -207.77950115,
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"updated_at": "2021-11-28T01:36:04.340000Z",
"spacegroup": 38
},
{
"id": "mp-1196098",
"created_at": "2022-09-04T14:42:26.924298Z",
"structure_string": "Gd4 H88 C28 N4 Cl8 O36\n1.0\n9.313909 0.000000 0.000000\n0.000000 15.441644 0.000000\n-5.085425 0.000000 11.584711\nGd H C N Cl O\n4 88 28 4 8 36\ndirect\n0.494934 0.489362 0.247885 Gd\n0.494934 0.010638 0.747885 Gd\n0.505066 0.510638 0.752115 Gd\n0.505066 0.989362 0.252115 Gd\n0.854027 0.504959 0.357599 H\n0.854027 0.995041 0.857599 H\n0.145973 0.495041 0.642401 H\n0.145973 0.004959 0.142401 H\n0.812585 0.464651 0.457700 H\n0.812585 0.035349 0.957700 H\n0.187415 0.535349 0.542300 H\n0.187415 0.964651 0.042300 H\n0.134767 0.458387 0.153693 H\n0.134767 0.041613 0.653693 H\n0.865233 0.541613 0.846307 H\n0.865233 0.958387 0.346307 H\n0.177020 0.513046 0.269854 H\n0.177020 0.986954 0.769854 H\n0.822980 0.486954 0.730146 H\n0.822980 0.013046 0.230146 H\n0.460358 0.669034 0.125820 H\n0.460358 0.830966 0.625820 H\n0.539642 0.330966 0.874180 H\n0.539642 0.169034 0.374180 H\n0.511688 0.685038 0.260007 H\n0.511688 0.814962 0.760007 H\n0.488312 0.314962 0.739993 H\n0.488312 0.185038 0.239993 H\n0.133915 0.940162 0.474042 H\n0.133915 0.559838 0.974042 H\n0.866085 0.059838 0.525958 H\n0.866085 0.440162 0.025958 H\n0.413052 0.789317 0.026026 H\n0.413052 0.710683 0.526026 H\n0.586948 0.210683 0.973974 H\n0.586948 0.289317 0.473974 H\n0.431246 0.714335 0.948130 H\n0.431246 0.785665 0.448130 H\n0.568754 0.285665 0.051870 H\n0.568754 0.214335 0.551870 H\n0.082209 0.660666 0.765758 H\n0.082209 0.839334 0.265758 H\n0.917791 0.339334 0.234242 H\n0.917791 0.160666 0.734242 H\n0.136553 0.773217 0.783633 H\n0.136553 0.726783 0.283633 H\n0.863447 0.226783 0.216367 H\n0.863447 0.273217 0.716367 H\n0.175777 0.707200 0.680389 H\n0.175777 0.792800 0.180389 H\n0.824223 0.292800 0.319611 H\n0.824223 0.207200 0.819611 H\n0.816413 0.694007 0.730773 H\n0.816413 0.805993 0.230773 H\n0.183587 0.305993 0.269227 H\n0.183587 0.194007 0.769227 H\n0.709829 0.773372 0.624570 H\n0.709829 0.726628 0.124570 H\n0.290171 0.226628 0.375430 H\n0.290171 0.273372 0.875430 H\n0.871239 0.807076 0.754291 H\n0.871239 0.692924 0.254291 H\n0.128761 0.192924 0.245709 H\n0.128761 0.307076 0.745709 H\n0.871262 0.612115 0.589953 H\n0.871262 0.887885 0.089953 H\n0.128738 0.387885 0.410047 H\n0.128738 0.112115 0.910047 H\n0.955374 0.662130 0.500952 H\n0.955374 0.837870 0.000952 H\n0.044626 0.337870 0.499048 H\n0.044626 0.162130 0.999048 H\n0.758466 0.689628 0.481679 H\n0.758466 0.810372 0.981679 H\n0.241534 0.310372 0.518321 H\n0.241534 0.189628 0.018321 H\n0.969392 0.878539 0.639701 H\n0.969392 0.621461 0.139701 H\n0.030608 0.121461 0.360299 H\n0.030608 0.378539 0.860299 H\n0.823634 0.839035 0.506605 H\n0.823634 0.660965 0.006605 H\n0.176366 0.160965 0.493395 H\n0.176366 0.339035 0.993395 H\n0.182475 0.831546 0.584263 H\n0.182475 0.668454 0.084263 H\n0.817525 0.168454 0.415737 H\n0.817525 0.331546 0.915737 H\n0.051372 0.772919 0.463565 H\n0.051372 0.727081 0.963565 H\n0.948628 0.227081 0.536435 H\n0.948628 0.272919 0.036435 H\n0.492252 0.550061 0.493357 C\n0.492252 0.949939 0.993357 C\n0.507748 0.449939 0.506643 C\n0.507748 0.050061 0.006643 C\n0.590917 0.494113 0.028921 C\n0.590917 0.005887 0.528921 C\n0.409083 0.505887 0.971079 C\n0.409083 0.994113 0.471079 C\n0.094869 0.719615 0.721829 C\n0.094869 0.780385 0.221829 C\n0.905131 0.280385 0.278171 C\n0.905131 0.219615 0.778171 C\n0.825038 0.755358 0.689914 C\n0.825038 0.744642 0.189914 C\n0.174962 0.244642 0.310086 C\n0.174962 0.255358 0.810086 C\n0.875773 0.671771 0.544325 C\n0.875773 0.828229 0.044325 C\n0.124227 0.328229 0.455675 C\n0.124227 0.171771 0.955675 C\n0.942713 0.828646 0.572651 C\n0.942713 0.671354 0.072651 C\n0.057287 0.171354 0.427349 C\n0.057287 0.328646 0.927349 C\n0.062251 0.830304 0.517996 C\n0.062251 0.669696 0.017996 C\n0.937749 0.169696 0.482004 C\n0.937749 0.330304 0.982004 C\n0.936350 0.743513 0.631418 N\n0.936350 0.756487 0.131418 N\n0.063650 0.256487 0.368582 N\n0.063650 0.243513 0.868582 N\n0.456491 0.318580 0.169251 Cl\n0.456491 0.181420 0.669251 Cl\n0.543509 0.681420 0.830749 Cl\n0.543509 0.818580 0.330749 Cl\n0.933255 0.066232 0.132414 Cl\n0.933255 0.433768 0.632414 Cl\n0.066745 0.933768 0.867586 Cl\n0.066745 0.566232 0.367586 Cl\n0.489932 0.581832 0.400735 O\n0.489932 0.918168 0.900735 O\n0.510068 0.418168 0.599265 O\n0.510068 0.081832 0.099265 O\n0.766890 0.480186 0.374239 O\n0.766890 0.019814 0.874239 O\n0.233110 0.519814 0.625761 O\n0.233110 0.980186 0.125761 O\n0.483590 0.592299 0.576724 O\n0.483590 0.907701 0.076724 O\n0.516410 0.407701 0.423276 O\n0.516410 0.092299 0.923276 O\n0.222330 0.486982 0.217865 O\n0.222330 0.013018 0.717865 O\n0.777670 0.513018 0.782135 O\n0.777670 0.986982 0.282135 O\n0.653681 0.488508 0.137339 O\n0.653681 0.011492 0.637339 O\n0.346319 0.511492 0.862661 O\n0.346319 0.988508 0.362661 O\n0.499026 0.638957 0.203118 O\n0.499026 0.861043 0.703118 O\n0.500974 0.361043 0.796882 O\n0.500974 0.138957 0.296882 O\n0.662393 0.490874 0.961852 O\n0.662393 0.009126 0.461852 O\n0.337607 0.509126 0.038148 O\n0.337607 0.990874 0.538148 O\n0.034876 0.906877 0.448309 O\n0.034876 0.593123 0.948309 O\n0.965124 0.093123 0.551691 O\n0.965124 0.406877 0.051691 O\n0.389698 0.727458 0.006935 O\n0.389698 0.772542 0.506935 O\n0.610302 0.272542 0.993065 O\n0.610302 0.227458 0.493065 O\n",
"nsites": 168,
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"elements": [
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"C",
"N",
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],
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"volume_molar": 5.972447638570554,
"formula_full": "Gd4 H88 C28 N4 Cl8 O36",
"formula_reduced": "GdH22C7NCl2O9",
"formula_anonymous": "ABC2D7E9F22",
"energy": -1006.85516661,
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"updated_at": "2021-11-28T01:35:47.578000Z",
"spacegroup": 14
},
{
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},
{
"id": "mp-1223559",
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"structure_string": "K1 Cr1 Cd1 C6 N6 O1\n1.0\n0.000000 5.591867 5.591867\n5.591867 0.000000 5.591867\n5.591867 5.591867 0.000000\nK Cr Cd C N O\n1 1 1 6 6 1\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cd\n0.813497 0.186503 0.186503 C\n0.186503 0.813497 0.186503 C\n0.186503 0.186503 0.813497 C\n0.186503 0.813497 0.813497 C\n0.813497 0.813497 0.186503 C\n0.813497 0.186503 0.813497 C\n0.708806 0.291194 0.291194 N\n0.291194 0.708806 0.291194 N\n0.291194 0.291194 0.708806 N\n0.291194 0.708806 0.708806 N\n0.708806 0.708806 0.291194 N\n0.708806 0.291194 0.708806 N\n0.250000 0.250000 0.250000 O\n",
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"formula_full": "K1 Cr1 Cd1 C6 N6 O1",
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},
{
"id": "mp-1196828",
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"structure_string": "Na4 Li4 Mg4 P4 O16 F4\n1.0\n11.346737 0.000000 0.000000\n0.000000 5.082258 0.000000\n0.000000 0.002510 6.896340\nNa Li Mg P O F\n4 4 4 4 16 4\ndirect\n0.665413 0.753091 0.511399 Na\n0.165413 0.746909 0.488601 Na\n0.334587 0.246909 0.488601 Na\n0.834587 0.253091 0.511399 Na\n0.580184 0.263222 0.740257 Li\n0.080184 0.236778 0.259743 Li\n0.419816 0.736778 0.259743 Li\n0.919816 0.763222 0.740257 Li\n0.328970 0.263463 0.018398 Mg\n0.828970 0.236537 0.981602 Mg\n0.671030 0.736537 0.981602 Mg\n0.171030 0.763463 0.018398 Mg\n0.418189 0.771268 0.754304 P\n0.918189 0.728732 0.245696 P\n0.581811 0.228732 0.245696 P\n0.081811 0.271268 0.754304 P\n0.376194 0.740127 0.542171 O\n0.876194 0.759873 0.457829 O\n0.623806 0.259873 0.457829 O\n0.123806 0.240127 0.542171 O\n0.328305 0.631295 0.890882 O\n0.828305 0.868705 0.109118 O\n0.671695 0.368705 0.109118 O\n0.171695 0.131295 0.890882 O\n0.426124 0.071096 0.805233 O\n0.926124 0.428904 0.194767 O\n0.573876 0.928904 0.194767 O\n0.073876 0.571096 0.805233 O\n0.541123 0.642394 0.782834 O\n0.041123 0.857606 0.217166 O\n0.458877 0.357606 0.217166 O\n0.958877 0.142394 0.782834 O\n0.212791 0.464422 0.199264 F\n0.712791 0.035578 0.800736 F\n0.787209 0.535578 0.800736 F\n0.287209 0.964422 0.199264 F\n",
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{
"id": "mp-772670",
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"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.597337 0.000000 0.000000\n-0.109831 8.998009 0.000000\n-0.032536 -0.179715 10.397823\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.245767 0.917104 0.880922 Na\n0.247972 0.917433 0.379483 Na\n0.001100 0.739804 0.624548 Na\n0.499525 0.738978 0.623984 Na\n0.498477 0.739673 0.124645 Na\n0.501523 0.260327 0.875355 Na\n0.500475 0.261022 0.376016 Na\n0.998900 0.260196 0.375452 Na\n0.752028 0.082567 0.620517 Na\n0.754233 0.082896 0.119078 Na\n0.004367 0.730816 0.123263 Li\n0.995633 0.269184 0.876737 Li\n0.751686 0.645245 0.893910 Fe\n0.750502 0.645018 0.391458 Fe\n0.249498 0.354982 0.608542 Fe\n0.248314 0.354755 0.106090 Fe\n0.246015 0.583578 0.850903 P\n0.246759 0.587709 0.348649 P\n0.753241 0.412291 0.651351 P\n0.753985 0.416422 0.149097 P\n0.756472 0.943832 0.866919 C\n0.752140 0.939166 0.364559 C\n0.247860 0.060834 0.635441 C\n0.243528 0.056168 0.133081 C\n0.252002 0.917248 0.643385 O\n0.233277 0.911934 0.139745 O\n0.751132 0.879319 0.977931 O\n0.751273 0.877115 0.476900 O\n0.750970 0.861513 0.762488 O\n0.756726 0.855734 0.261050 O\n0.063534 0.681409 0.894674 O\n0.439055 0.674026 0.894178 O\n0.062292 0.681661 0.394174 O\n0.438564 0.682028 0.388158 O\n0.246931 0.567338 0.701591 O\n0.750253 0.565933 0.588081 O\n0.237722 0.570825 0.198894 O\n0.764633 0.572738 0.089301 O\n0.235367 0.427262 0.910699 O\n0.762278 0.429175 0.801106 O\n0.249747 0.434067 0.411919 O\n0.753069 0.432662 0.298409 O\n0.561436 0.317972 0.611842 O\n0.937708 0.318339 0.605826 O\n0.560945 0.325974 0.105822 O\n0.936466 0.318591 0.105326 O\n0.243274 0.144266 0.738950 O\n0.249030 0.138487 0.237512 O\n0.248727 0.122885 0.523100 O\n0.248868 0.120681 0.022069 O\n0.766723 0.088066 0.860255 O\n0.747998 0.082752 0.356615 O\n",
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]
}