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{
"id": "mp-770825",
"created_at": "2022-09-04T14:46:27.454148Z",
"structure_string": "Li12 Fe4 B8 O24\n1.0\n8.914628 0.000000 0.000000\n0.000000 5.193237 0.000000\n0.000000 5.014850 9.836273\nLi Fe B O\n12 4 8 24\ndirect\n0.976047 0.510375 0.332682 Li\n0.658124 0.450478 0.380281 Li\n0.987942 0.925244 0.898663 Li\n0.158124 0.549522 0.119719 Li\n0.487942 0.074756 0.601337 Li\n0.476047 0.489625 0.167318 Li\n0.523953 0.510375 0.832682 Li\n0.512058 0.925244 0.398663 Li\n0.841876 0.450478 0.880281 Li\n0.012058 0.074756 0.101337 Li\n0.341876 0.549522 0.619719 Li\n0.023953 0.489625 0.667318 Li\n0.326842 0.972800 0.876478 Fe\n0.826842 0.027200 0.623522 Fe\n0.173158 0.972800 0.376478 Fe\n0.673158 0.027200 0.123522 Fe\n0.323338 0.453014 0.379540 B\n0.664416 0.966371 0.870097 B\n0.823338 0.546986 0.120460 B\n0.164416 0.033629 0.629903 B\n0.835584 0.966371 0.370097 B\n0.176662 0.453014 0.879540 B\n0.335584 0.033629 0.129903 B\n0.676662 0.546986 0.620460 B\n0.327898 0.824261 0.083680 O\n0.667709 0.310096 0.592715 O\n0.950330 0.696611 0.119660 O\n0.026560 0.148169 0.639472 O\n0.292948 0.129185 0.669022 O\n0.682810 0.627359 0.149580 O\n0.182810 0.372641 0.350420 O\n0.792948 0.870815 0.830978 O\n0.526560 0.851831 0.860528 O\n0.450330 0.303389 0.380340 O\n0.827898 0.175739 0.416320 O\n0.167709 0.689904 0.907285 O\n0.832291 0.310096 0.092715 O\n0.172102 0.824261 0.583680 O\n0.549670 0.696611 0.619660 O\n0.473440 0.148169 0.139472 O\n0.207052 0.129185 0.169022 O\n0.817190 0.627359 0.649580 O\n0.317190 0.372641 0.850420 O\n0.707052 0.870815 0.330978 O\n0.973440 0.851831 0.360528 O\n0.049670 0.303389 0.880340 O\n0.332291 0.689904 0.407285 O\n0.672102 0.175739 0.916320 O\n",
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"formula_full": "Li12 Fe4 B8 O24",
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},
{
"id": "mp-760816",
"created_at": "2022-09-04T14:46:27.478212Z",
"structure_string": "Li12 V4 O4 F20\n1.0\n5.049036 0.000000 0.000000\n-0.018616 8.612667 0.000000\n-0.028942 -0.030777 9.843548\nLi V O F\n12 4 4 20\ndirect\n0.512964 0.540679 0.890890 Li\n0.987852 0.146075 0.871933 Li\n0.507220 0.955460 0.850805 Li\n0.992258 0.455487 0.651626 Li\n0.499506 0.649641 0.627381 Li\n0.997801 0.040165 0.608448 Li\n0.500092 0.956177 0.394250 Li\n0.993736 0.351015 0.374592 Li\n0.494523 0.548791 0.351865 Li\n0.997348 0.047054 0.146308 Li\n0.486539 0.849839 0.127885 Li\n0.003811 0.454149 0.105583 Li\n0.029453 0.759536 0.892880 V\n0.475640 0.259559 0.617460 V\n0.975725 0.740344 0.381890 V\n0.499914 0.239671 0.127739 V\n0.167311 0.905035 0.986327 O\n0.144670 0.600452 0.968787 O\n0.199654 0.257322 0.523816 O\n0.698742 0.742681 0.474744 O\n0.683519 0.757537 0.975161 F\n0.853024 0.934449 0.772057 F\n0.301639 0.768541 0.757878 F\n0.816573 0.619857 0.753105 F\n0.322045 0.112405 0.750734 F\n0.805700 0.266649 0.735724 F\n0.358563 0.441392 0.727918 F\n0.660176 0.090544 0.525125 F\n0.682611 0.412429 0.509681 F\n0.182734 0.588299 0.489790 F\n0.160753 0.909954 0.473986 F\n0.856198 0.558975 0.271186 F\n0.305230 0.733382 0.264154 F\n0.820545 0.887178 0.248126 F\n0.316033 0.389453 0.249232 F\n0.821365 0.230747 0.240135 F\n0.352971 0.058521 0.226668 F\n0.656472 0.410643 0.025054 F\n0.170813 0.245553 0.020532 F\n0.679434 0.084364 0.008544 F\n",
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"elements": [
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"formula_full": "Li12 V4 O4 F20",
"formula_reduced": "Li3VOF5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 1
},
{
"id": "mp-755489",
"created_at": "2022-09-04T14:46:27.480836Z",
"structure_string": "Mn8 O16\n1.0\n5.788719 0.004348 -0.000479\n-2.890595 5.012062 0.002833\n-0.000755 0.004633 8.876130\nMn O\n8 16\ndirect\n0.167524 0.830812 0.210933 Mn\n0.333263 0.664101 0.487076 Mn\n0.166864 0.333094 0.211375 Mn\n0.665264 0.830571 0.210992 Mn\n0.330170 0.164918 0.710954 Mn\n0.664206 0.331496 0.987500 Mn\n0.829984 0.662097 0.709764 Mn\n0.826699 0.162819 0.710546 Mn\n0.164762 0.830343 0.601365 O\n0.041206 0.520279 0.340568 O\n0.332771 0.664111 0.102634 O\n0.998361 0.997074 0.316359 O\n0.996209 0.996343 0.815983 O\n0.161702 0.328013 0.599448 O\n0.479595 0.955201 0.340315 O\n0.477627 0.518387 0.340061 O\n0.331445 0.166630 0.100634 O\n0.668563 0.832125 0.597843 O\n0.516887 0.476988 0.839077 O\n0.516555 0.039379 0.840083 O\n0.661989 0.329122 0.601021 O\n0.835749 0.669580 0.098260 O\n0.953657 0.473823 0.839829 O\n0.833087 0.164275 0.100087 O\n",
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],
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"volume": 257.63836114574326,
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"formula_full": "Mn8 O16",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -195.09616177,
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"updated_at": "2021-11-28T01:37:37.607000Z",
"spacegroup": 186
},
{
"id": "mp-31038",
"created_at": "2022-09-04T14:46:27.528108Z",
"structure_string": "Cu4 Se8 Cl4\n1.0\n4.961405 0.000000 0.000000\n0.000000 7.758399 0.000000\n0.000000 5.001302 10.973718\nCu Se Cl\n4 8 4\ndirect\n0.359592 0.175573 0.751950 Cu\n0.859592 0.824427 0.748050 Cu\n0.640408 0.824427 0.248050 Cu\n0.140408 0.175573 0.251950 Cu\n0.468995 0.302978 0.341614 Se\n0.968995 0.697022 0.158386 Se\n0.531005 0.697022 0.658386 Se\n0.031005 0.302978 0.841614 Se\n0.310041 0.583247 0.338247 Se\n0.810041 0.416753 0.161753 Se\n0.689959 0.416753 0.661753 Se\n0.189959 0.583247 0.838247 Se\n0.610024 0.915995 0.876661 Cl\n0.110024 0.084005 0.623339 Cl\n0.389976 0.084005 0.123339 Cl\n0.889976 0.915995 0.376661 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-Cu-Se",
"density": 4.039938234528821,
"density_atomic": 0.03787820553317747,
"volume": 422.406494045385,
"volume_molar": 15.898696031746315,
"formula_full": "Cu4 Se8 Cl4",
"formula_reduced": "CuSe2Cl",
"formula_anonymous": "ABC2",
"energy": -62.56969117,
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{
"id": "mp-555837",
"created_at": "2022-09-04T14:46:27.142412Z",
"structure_string": "Rb6 Si10 O23\n1.0\n4.741526 -8.346428 0.000000\n4.741526 8.346428 0.000000\n0.000000 0.000000 8.242724\nRb Si O\n6 10 23\ndirect\n0.016901 0.261739 0.500000 Rb\n0.781519 0.781519 0.500000 Rb\n0.261739 0.016901 0.500000 Rb\n0.774019 0.774019 0.000000 Rb\n0.018645 0.255948 0.000000 Rb\n0.255948 0.018645 0.000000 Rb\n0.417006 0.417006 0.695898 Si\n0.699035 0.359098 0.188292 Si\n0.627563 0.027679 0.691192 Si\n0.027679 0.627563 0.691192 Si\n0.359098 0.699035 0.811707 Si\n0.417006 0.417006 0.304102 Si\n0.699035 0.359098 0.811707 Si\n0.027679 0.627563 0.308808 Si\n0.627563 0.027679 0.308808 Si\n0.359098 0.699035 0.188292 Si\n0.442971 0.861844 0.299746 O\n0.433527 0.584881 0.227197 O\n0.433527 0.584881 0.772803 O\n0.597589 0.163058 0.211775 O\n0.597589 0.163058 0.788225 O\n0.253688 0.253688 0.735439 O\n0.774264 0.010458 0.752793 O\n0.442971 0.861844 0.700254 O\n0.584881 0.433527 0.772803 O\n0.163058 0.597589 0.788225 O\n0.644134 0.085599 0.500000 O\n0.457661 0.457661 0.500000 O\n0.584881 0.433527 0.227197 O\n0.861844 0.442971 0.299746 O\n0.253688 0.253688 0.264561 O\n0.010458 0.774264 0.752793 O\n0.010458 0.774264 0.247207 O\n0.401467 0.760523 0.000000 O\n0.861844 0.442971 0.700254 O\n0.774264 0.010458 0.247207 O\n0.085599 0.644134 0.500000 O\n0.760523 0.401467 0.000000 O\n0.163058 0.597589 0.211775 O\n",
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"volume": 652.4083960228805,
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"formula_full": "Rb6 Si10 O23",
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{
"id": "mp-1245782",
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"structure_string": "Ca1 Ru1 N2\n1.0\n5.460826 0.292729 0.184314\n4.346615 3.318622 0.184314\n4.346615 1.600535 2.912991\nCa Ru N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ru\n0.766869 0.766869 0.766869 N\n0.233131 0.233131 0.233131 N\n",
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{
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"structure_string": "Mg6 Al1 Bi1 O8\n1.0\n8.890692 0.000000 0.000000\n0.000000 4.562845 0.000000\n0.000000 0.000000 4.562845\nMg Al Bi O\n6 1 1 8\ndirect\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.266754 0.000000 0.500000 Mg\n0.733246 -0.000000 0.500000 Mg\n0.266754 0.500000 -0.000000 Mg\n0.733246 0.500000 0.000000 Mg\n0.000000 -0.000000 -0.000000 Al\n0.000000 0.500000 0.500000 Bi\n0.267250 0.000000 0.000000 O\n0.732750 -0.000000 -0.000000 O\n0.272769 0.500000 0.500000 O\n0.727231 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
"id": "mp-1221084",
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"structure_string": "Na1 Cu2 H3 S2 O10\n1.0\n3.159614 4.472660 0.000000\n-3.159614 4.472660 0.000000\n0.000000 3.818620 6.667632\nNa Cu H S O\n1 2 3 2 10\ndirect\n0.500125 0.500125 0.499868 Na\n0.502891 0.995834 0.998142 Cu\n0.995834 0.502891 0.998142 Cu\n0.292740 0.292740 0.223262 H\n0.708141 0.708141 0.779124 H\n0.482666 0.482666 0.008306 H\n0.909973 0.909973 0.299308 S\n0.090433 0.090433 0.700263 S\n0.792108 0.792108 0.515579 O\n0.208118 0.208118 0.483816 O\n0.342097 0.342097 0.074544 O\n0.656728 0.656728 0.927536 O\n0.826363 0.217314 0.242698 O\n0.217314 0.826363 0.242698 O\n0.174120 0.783163 0.756996 O\n0.783163 0.174120 0.756996 O\n0.808194 0.808194 0.193432 O\n0.192092 0.192092 0.806191 O\n",
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{
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"created_at": "2022-09-04T14:46:28.709265Z",
"structure_string": "Gd2 Cu6 S6\n1.0\n6.736309 -3.385066 0.000000\n6.736309 3.385066 0.000000\n5.035278 0.000000 5.610928\nGd Cu S\n2 6 6\ndirect\n0.666626 0.666626 0.666626 Gd\n0.333374 0.333374 0.333374 Gd\n0.789446 0.458127 0.123698 Cu\n0.458127 0.123698 0.789446 Cu\n0.123698 0.789446 0.458127 Cu\n0.876302 0.210554 0.541873 Cu\n0.541873 0.876302 0.210554 Cu\n0.210554 0.541873 0.876302 Cu\n0.248105 0.916172 0.583163 S\n0.583163 0.248105 0.916172 S\n0.916172 0.583163 0.248105 S\n0.083828 0.416837 0.751895 S\n0.416837 0.751895 0.083828 S\n0.751895 0.083828 0.416837 S\n",
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"formula_full": "Gd2 Cu6 S6",
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{
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