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{
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{
"id": "mp-695655",
"created_at": "2022-09-04T14:45:04.883192Z",
"structure_string": "K2 Ga2 B2 P4 H6 O20\n1.0\n7.189547 0.000000 0.000000\n2.476380 7.950529 0.000000\n2.161041 1.635309 8.099180\nK Ga B P H O\n2 2 2 4 6 20\ndirect\n0.229791 0.343642 0.621467 K\n0.735339 0.698554 0.385640 K\n0.684192 0.488030 0.972594 Ga\n0.937888 0.968359 0.524444 Ga\n0.757145 0.995573 0.999521 B\n0.243650 0.012153 0.997891 B\n0.978145 0.011113 0.801743 P\n0.546808 0.185890 0.906950 P\n0.454518 0.820008 0.092396 P\n0.021873 0.979810 0.200843 P\n0.080476 0.797217 0.213591 H\n0.581040 0.179661 0.736814 H\n0.989514 0.481452 0.000923 H\n0.402371 0.832378 0.262293 H\n0.512513 0.967086 0.527966 H\n0.915397 0.195361 0.759877 H\n0.877929 0.239590 0.473368 O\n0.365583 0.966121 0.507935 O\n0.738271 0.634282 0.753073 O\n0.129436 0.475353 0.291057 O\n0.605085 0.255305 0.368495 O\n0.677335 0.841954 0.036941 O\n0.809778 0.024575 0.139835 O\n0.474292 0.629493 0.093869 O\n0.682048 0.327632 0.447622 O\n0.055140 0.675413 0.943225 O\n0.918000 0.386101 0.031917 O\n0.322654 0.692407 0.548445 O\n0.537138 0.370424 0.915824 O\n0.185573 0.005612 0.851574 O\n0.327331 0.161917 0.975014 O\n0.340105 0.810913 0.631873 O\n0.854335 0.523660 0.659121 O\n0.219068 0.337769 0.248171 O\n0.687498 0.946667 0.567838 O\n0.122742 0.738525 0.509850 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "K2 Ga2 B2 P4 H6 O20",
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"updated_at": "2021-11-28T01:36:50.102000Z",
"spacegroup": 1
},
{
"id": "mp-1223631",
"created_at": "2022-09-04T14:48:21.293767Z",
"structure_string": "K2 Mg6 Al2 Si6 O22 F2\n1.0\n4.662290 2.698246 0.000000\n-4.662290 2.698246 0.000000\n0.000000 1.880391 20.605030\nK Mg Al Si O F\n2 6 2 6 22 2\ndirect\n0.084493 0.910154 0.263054 K\n0.910154 0.084493 0.763054 K\n0.335745 0.168993 0.497971 Mg\n0.827013 0.658682 0.999800 Mg\n0.658682 0.827013 0.499800 Mg\n0.168993 0.335745 0.997971 Mg\n0.000397 0.500773 0.499601 Mg\n0.500773 0.000397 0.999601 Mg\n0.725565 0.211556 0.366015 Al\n0.211556 0.725565 0.866015 Al\n0.788940 0.279114 0.133777 Si\n0.279114 0.788940 0.633777 Si\n0.389991 0.548858 0.363232 Si\n0.456777 0.612329 0.133803 Si\n0.612329 0.456777 0.633803 Si\n0.548858 0.389991 0.863232 Si\n0.559419 0.391942 0.335756 O\n0.612863 0.435504 0.163232 O\n0.435504 0.612863 0.663232 O\n0.391942 0.559419 0.835756 O\n0.567494 0.879511 0.333391 O\n0.112799 0.432299 0.162123 O\n0.432299 0.112799 0.662123 O\n0.879511 0.567494 0.833391 O\n0.079927 0.398213 0.333560 O\n0.613461 0.935554 0.162357 O\n0.935554 0.613461 0.662357 O\n0.398213 0.079927 0.833560 O\n0.688786 0.182079 0.451894 O\n0.811389 0.307212 0.055133 O\n0.307212 0.811389 0.555133 O\n0.182079 0.688786 0.951894 O\n0.357258 0.523485 0.444357 O\n0.483843 0.641264 0.055111 O\n0.641264 0.483843 0.555111 O\n0.523485 0.357258 0.944357 O\n0.148110 0.980598 0.044897 O\n0.980598 0.148110 0.544897 O\n0.015642 0.841965 0.450937 F\n0.841965 0.015642 0.950937 F\n",
"nsites": 40,
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"elements": [
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"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.679315453674959,
"density_atomic": 0.07715710406443703,
"volume": 518.422774999362,
"volume_molar": 7.805037310589918,
"formula_full": "K2 Mg6 Al2 Si6 O22 F2",
"formula_reduced": "KMg3AlSi3O11F",
"formula_anonymous": "ABCD3E3F11",
"energy": -290.19231674,
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"updated_at": "2021-11-28T01:38:46.970000Z",
"spacegroup": 9
},
{
"id": "mp-738697",
"created_at": "2022-09-04T14:46:31.372276Z",
"structure_string": "Al6 P8 H36 C6 N6 O32\n1.0\n-8.475332 0.000000 0.000000\n0.927503 11.381737 0.000000\n-0.117075 -3.505150 -11.077570\nAl P H C N O\n6 8 36 6 6 32\ndirect\n0.851560 0.652718 0.574534 Al\n0.148440 0.347282 0.425466 Al\n0.680223 0.949296 0.867457 Al\n0.319777 0.050704 0.132543 Al\n0.261310 0.711678 0.783865 Al\n0.738690 0.288322 0.216135 Al\n0.476186 0.806907 0.019629 P\n0.523814 0.193093 0.980371 P\n0.022535 0.894423 0.760416 P\n0.977465 0.105577 0.239584 P\n0.021963 0.472012 0.685669 P\n0.978037 0.527988 0.314331 P\n0.525890 0.767927 0.619551 P\n0.474110 0.232073 0.380449 P\n0.891179 0.838004 0.178600 H\n0.108821 0.161996 0.821400 H\n0.750802 0.722827 0.122813 H\n0.249198 0.277173 0.877187 H\n0.923890 0.694129 0.185641 H\n0.076110 0.305871 0.814359 H\n0.436265 0.697637 0.209051 H\n0.563735 0.302363 0.790949 H\n0.266239 0.632793 0.255574 H\n0.733761 0.367207 0.744426 H\n0.414836 0.703426 0.357654 H\n0.585164 0.296574 0.642346 H\n0.343345 0.074652 0.531868 H\n0.656655 0.925348 0.468132 H\n0.219816 0.000966 0.613740 H\n0.780184 0.999034 0.386260 H\n0.378866 0.932319 0.538556 H\n0.621134 0.067681 0.461444 H\n0.926608 0.612793 0.967965 H\n0.073392 0.387207 0.032035 H\n0.901233 0.765147 0.960682 H\n0.098767 0.234853 0.039318 H\n0.076986 0.735573 0.026730 H\n0.923014 0.264427 0.973270 H\n0.436197 0.476144 0.149955 H\n0.563803 0.523856 0.850045 H\n0.594389 0.552110 0.252192 H\n0.405611 0.447890 0.747808 H\n0.423307 0.483707 0.306044 H\n0.576693 0.516293 0.693956 H\n0.106670 0.994657 0.414534 H\n0.893330 0.005343 0.585466 H\n0.266367 0.908105 0.345955 H\n0.733633 0.091895 0.654045 H\n0.126388 0.847089 0.434271 H\n0.873612 0.152911 0.565729 H\n0.190739 0.931042 0.425262 C\n0.809261 0.068958 0.574738 C\n0.465813 0.532375 0.242436 C\n0.534187 0.467625 0.757564 C\n0.949487 0.711562 0.013718 C\n0.050513 0.288438 0.986282 C\n0.289765 0.990276 0.535632 N\n0.710235 0.009724 0.464368 N\n0.389632 0.650371 0.268824 N\n0.610368 0.349629 0.731176 N\n0.873364 0.742952 0.133920 N\n0.126636 0.257048 0.866080 N\n0.540813 0.732852 0.094586 O\n0.459187 0.267148 0.905414 O\n0.389684 0.721632 0.903751 O\n0.610316 0.278368 0.096249 O\n0.579355 0.880199 0.729337 O\n0.420645 0.119801 0.270663 O\n0.961093 0.793536 0.642628 O\n0.038907 0.206464 0.357372 O\n0.367403 0.707209 0.651396 O\n0.632597 0.292791 0.348604 O\n0.882342 0.928416 0.848055 O\n0.117658 0.071584 0.151945 O\n0.142696 0.836645 0.822939 O\n0.857304 0.163355 0.177061 O\n0.097102 0.006861 0.729997 O\n0.902898 0.993139 0.270003 O\n0.144938 0.573022 0.761273 O\n0.855062 0.426978 0.238727 O\n0.649292 0.670551 0.598314 O\n0.350708 0.329449 0.401686 O\n0.896187 0.535101 0.633502 O\n0.103813 0.464899 0.366498 O\n0.505127 0.810259 0.508057 O\n0.494873 0.189741 0.491943 O\n0.943293 0.396935 0.761412 O\n0.056707 0.603065 0.238588 O\n0.612748 0.885520 0.980149 O\n0.387252 0.114480 0.019851 O\n0.353579 0.894193 0.092850 O\n0.646421 0.105807 0.907150 O\n0.111937 0.387331 0.579758 O\n0.888063 0.612669 0.420242 O\n",
"nsites": 94,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 1.73118768890355,
"density_atomic": 0.08796665641232662,
"volume": 1068.5867103939163,
"volume_molar": 6.845935727933531,
"formula_full": "Al6 P8 H36 C6 N6 O32",
"formula_reduced": "Al3P4H18C3N3O16",
"formula_anonymous": "A3B3C3D4E16F18",
"energy": -609.29440931,
"energy_per_atom": -6.481855418191489,
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"updated_at": "2021-11-28T01:37:30.552000Z",
"spacegroup": 2
},
{
"id": "mp-1199490",
"created_at": "2022-09-04T14:46:25.457507Z",
"structure_string": "Mn4 H64 C16 S16 N32 Cl8\n1.0\n13.822570 0.000000 0.000000\n0.000000 13.822570 0.000000\n0.000000 0.000000 9.765926\nMn H C S N Cl\n4 64 16 16 32 8\ndirect\n0.750000 0.250000 0.250000 Mn\n0.250000 0.750000 0.250000 Mn\n0.250000 0.250000 0.750000 Mn\n0.750000 0.750000 0.750000 Mn\n0.750883 0.950778 0.483240 H\n0.249117 0.049222 0.483240 H\n0.549222 0.250883 0.983240 H\n0.450778 0.749117 0.983240 H\n0.749117 0.549222 0.016760 H\n0.250883 0.450778 0.016760 H\n0.950778 0.249117 0.516760 H\n0.049222 0.750883 0.516760 H\n0.750979 0.077680 0.466278 H\n0.249021 0.922320 0.466278 H\n0.422320 0.250979 0.966278 H\n0.577680 0.749021 0.966278 H\n0.749021 0.422320 0.033722 H\n0.250979 0.577680 0.033722 H\n0.077680 0.249021 0.533722 H\n0.922320 0.750979 0.533722 H\n0.668308 0.855281 0.327936 H\n0.331692 0.144719 0.327936 H\n0.644719 0.168308 0.827936 H\n0.355281 0.831692 0.827936 H\n0.831692 0.644719 0.172064 H\n0.168308 0.355281 0.172064 H\n0.855281 0.331692 0.672064 H\n0.144719 0.668308 0.672064 H\n0.603716 0.911972 0.194789 H\n0.396284 0.088028 0.194789 H\n0.588028 0.103716 0.694789 H\n0.411972 0.896284 0.694789 H\n0.896284 0.588028 0.305211 H\n0.103716 0.411972 0.305211 H\n0.911972 0.396284 0.805211 H\n0.088028 0.603716 0.805211 H\n0.137751 0.126032 0.102726 H\n0.862249 0.873968 0.102726 H\n0.373968 0.637751 0.602726 H\n0.626032 0.362249 0.602726 H\n0.362249 0.373968 0.397274 H\n0.637751 0.626032 0.397274 H\n0.126032 0.862249 0.897274 H\n0.873968 0.137751 0.897274 H\n0.080535 0.048681 0.220507 H\n0.919465 0.951319 0.220507 H\n0.451319 0.580535 0.720507 H\n0.548681 0.419465 0.720507 H\n0.419465 0.451319 0.279493 H\n0.580535 0.548681 0.279493 H\n0.048681 0.919465 0.779493 H\n0.951319 0.080535 0.779493 H\n0.054018 0.255059 0.009100 H\n0.945982 0.744941 0.009100 H\n0.244941 0.554018 0.509100 H\n0.755059 0.445982 0.509100 H\n0.445982 0.244941 0.490900 H\n0.554018 0.755059 0.490900 H\n0.255059 0.945982 0.990900 H\n0.744941 0.054018 0.990900 H\n0.940374 0.286076 0.076082 H\n0.059626 0.713924 0.076082 H\n0.213924 0.440374 0.576082 H\n0.786076 0.559626 0.576082 H\n0.559626 0.213924 0.423918 H\n0.440374 0.786076 0.423918 H\n0.286076 0.059626 0.923918 H\n0.713924 0.940374 0.923918 H\n0.999464 0.164729 0.159573 C\n0.000536 0.835271 0.159573 C\n0.335271 0.499464 0.659573 C\n0.664729 0.500536 0.659573 C\n0.500536 0.335271 0.340427 C\n0.499464 0.664729 0.340427 C\n0.164729 0.000536 0.840427 C\n0.835271 0.999464 0.840427 C\n0.675574 0.004621 0.318503 C\n0.324426 0.995379 0.318503 C\n0.495379 0.175574 0.818503 C\n0.504621 0.824426 0.818503 C\n0.824426 0.495379 0.181497 C\n0.175574 0.504621 0.181497 C\n0.004621 0.324426 0.681497 C\n0.995379 0.675574 0.681497 C\n0.905225 0.136785 0.266712 S\n0.094775 0.863215 0.266712 S\n0.363215 0.405225 0.766712 S\n0.636785 0.594775 0.766712 S\n0.594775 0.363215 0.233288 S\n0.405225 0.636785 0.233288 S\n0.136785 0.094775 0.733288 S\n0.863215 0.905225 0.733288 S\n0.638479 0.103031 0.224684 S\n0.361521 0.896969 0.224684 S\n0.396969 0.138479 0.724684 S\n0.603031 0.861521 0.724684 S\n0.861521 0.396969 0.275316 S\n0.138479 0.603031 0.275316 S\n0.103031 0.361521 0.775316 S\n0.896969 0.638479 0.775316 S\n0.729580 0.011308 0.431530 N\n0.270420 0.988692 0.431530 N\n0.488692 0.229580 0.931530 N\n0.511308 0.770420 0.931530 N\n0.770420 0.488692 0.068470 N\n0.229580 0.511308 0.068470 N\n0.011308 0.270420 0.568470 N\n0.988692 0.729580 0.568470 N\n0.649123 0.916461 0.275738 N\n0.350877 0.083539 0.275738 N\n0.583539 0.149123 0.775738 N\n0.416461 0.850877 0.775738 N\n0.850877 0.583539 0.224262 N\n0.149123 0.416461 0.224262 N\n0.916461 0.350877 0.724262 N\n0.083539 0.649123 0.724262 N\n0.079411 0.109998 0.162318 N\n0.920589 0.890002 0.162318 N\n0.390002 0.579411 0.662318 N\n0.609998 0.420589 0.662318 N\n0.420589 0.390002 0.337682 N\n0.579411 0.609998 0.337682 N\n0.109998 0.920589 0.837682 N\n0.890002 0.079411 0.837682 N\n0.996999 0.239244 0.071633 N\n0.003001 0.760756 0.071633 N\n0.260756 0.496999 0.571633 N\n0.739244 0.503001 0.571633 N\n0.503001 0.260756 0.428367 N\n0.496999 0.739244 0.428367 N\n0.239244 0.003001 0.928367 N\n0.760756 0.996999 0.928367 N\n0.747246 0.255784 0.985508 Cl\n0.252754 0.744216 0.985508 Cl\n0.244216 0.247246 0.485508 Cl\n0.755784 0.752754 0.485508 Cl\n0.752754 0.244216 0.514492 Cl\n0.247246 0.755784 0.514492 Cl\n0.255784 0.252754 0.014492 Cl\n0.744216 0.747246 0.014492 Cl\n",
"nsites": 140,
"nelements": 6,
"elements": [
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"C",
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"Cl"
],
"chemical_system": "C-Cl-H-Mn-N-S",
"density": 1.5318532032339969,
"density_atomic": 0.07503035660973402,
"volume": 1865.91143006559,
"volume_molar": 8.026272341105628,
"formula_full": "Mn4 H64 C16 S16 N32 Cl8",
"formula_reduced": "MnH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -817.2673214700001,
"energy_per_atom": -5.837623724785715,
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"energy_uncorrected": -792.7553214700001,
"band_gap": 1.6433999999999995,
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"updated_at": "2021-11-28T01:37:33.137000Z",
"spacegroup": 86
},
{
"id": "mp-1176607",
"created_at": "2022-09-04T14:46:25.326736Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n5.222490 0.000000 0.000000\n-2.566875 6.927755 0.000000\n-0.840082 -3.396722 9.910051\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.568762 0.644402 0.795008 Li\n0.431238 0.355598 0.204992 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.494662 0.046275 0.821091 P\n0.995964 0.445754 0.678916 P\n0.004036 0.554246 0.321084 P\n0.505338 0.953725 0.178909 P\n0.328361 0.317131 0.968786 H\n0.167645 0.183166 0.517839 H\n0.832355 0.816834 0.482161 H\n0.671639 0.682869 0.031214 H\n0.821240 0.692579 0.977408 O\n0.633059 0.281010 0.903421 O\n0.119709 0.478152 0.829285 O\n0.238217 0.949248 0.878820 O\n0.696693 0.940589 0.830421 O\n0.779732 0.539502 0.675937 O\n0.256965 0.555662 0.627538 O\n0.392361 0.022207 0.671644 O\n0.876575 0.214189 0.594789 O\n0.346733 0.207783 0.485395 O\n0.653267 0.792217 0.514605 O\n0.123425 0.785811 0.405211 O\n0.607639 0.977793 0.328356 O\n0.743035 0.444338 0.372462 O\n0.220268 0.460498 0.324063 O\n0.303307 0.059411 0.169579 O\n0.761783 0.050752 0.121180 O\n0.880291 0.521848 0.170715 O\n0.366941 0.718990 0.096579 O\n0.178760 0.307421 0.022592 O\n",
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"elements": [
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"V",
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},
{
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"formula_full": "Li2 V2 Cr2 P4 H4 O20",
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},
{
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"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.418058 0.000000 0.000000\n-1.960781 7.103578 0.000000\n-1.126826 -1.036258 14.219948\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.849189 0.422696 0.249487 Li\n0.815859 0.243357 0.416959 Li\n0.519928 0.093543 0.915216 Li\n0.482110 0.906211 0.084678 Li\n0.183218 0.756680 0.582883 Li\n0.150346 0.577285 0.750694 Li\n0.666412 0.166560 0.666745 Mn\n0.667108 0.666676 0.666347 Mn\n0.332584 0.332886 0.334062 Mn\n0.999988 0.500174 0.000034 V\n0.000972 0.000676 0.999523 V\n0.333648 0.833413 0.333269 V\n0.807324 0.672016 0.440484 P\n0.859662 0.994322 0.225746 P\n0.468566 0.337958 0.107917 P\n0.531199 0.662751 0.892321 P\n0.142428 0.008762 0.772543 P\n0.190667 0.324212 0.561019 P\n0.936697 0.217730 0.878111 H\n0.724925 0.456779 0.786388 H\n0.390681 0.117286 0.452921 H\n0.608306 0.876315 0.546709 H\n0.277025 0.549579 0.214464 H\n0.062509 0.782588 0.121315 H\n0.864687 0.051624 0.123352 O\n0.940117 0.172287 0.295163 O\n0.965650 0.141707 0.758047 O\n0.899628 0.217469 0.566231 O\n0.898589 0.220585 0.944814 O\n0.755846 0.441801 0.100578 O\n0.725931 0.494372 0.370937 O\n0.801345 0.613293 0.543091 O\n0.773422 0.458664 0.720788 O\n0.377527 0.158709 0.037496 O\n0.464179 0.277659 0.210308 O\n0.437023 0.117483 0.386935 O\n0.703682 0.528440 0.908440 O\n0.629151 0.803758 0.423823 O\n0.433379 0.116491 0.767471 O\n0.572556 0.883987 0.231412 O\n0.366875 0.190919 0.575038 O\n0.295634 0.472188 0.092413 O\n0.560108 0.874434 0.612245 O\n0.535070 0.722780 0.789974 O\n0.623044 0.842359 0.962490 O\n0.229485 0.548978 0.280336 O\n0.194338 0.381890 0.457837 O\n0.273395 0.501100 0.630408 O\n0.244125 0.558728 0.899925 O\n0.102180 0.780081 0.054866 O\n0.094118 0.782282 0.434726 O\n0.038126 0.862550 0.242535 O\n0.060603 0.831560 0.703252 O\n0.138833 0.951367 0.875235 O\n",
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"formula_full": "Li6 Mn3 V3 P6 H6 O30",
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}
]
}