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{
"id": "mp-1204301",
"created_at": "2022-09-04T14:42:42.670917Z",
"structure_string": "Co8 H104 N48 O52\n1.0\n7.876540 0.000000 0.000000\n0.000000 24.046428 0.000000\n-7.781902 0.000000 11.299274\nCo H N O\n8 104 48 52\ndirect\n0.682873 0.395823 0.262771 Co\n0.682873 0.104177 0.762771 Co\n0.317127 0.604177 0.737229 Co\n0.317127 0.895823 0.237229 Co\n0.852645 0.404118 0.767536 Co\n0.852645 0.095882 0.267536 Co\n0.147355 0.595882 0.232464 Co\n0.147355 0.904118 0.732464 Co\n0.609481 0.291247 0.297920 H\n0.609481 0.208753 0.797920 H\n0.390519 0.708753 0.702080 H\n0.390519 0.791247 0.202080 H\n0.797468 0.292856 0.277529 H\n0.797468 0.207144 0.777529 H\n0.202532 0.707144 0.722471 H\n0.202532 0.792856 0.222471 H\n0.550875 0.295826 0.163845 H\n0.550875 0.204174 0.663845 H\n0.449125 0.704174 0.836155 H\n0.449125 0.795826 0.336155 H\n0.799646 0.378249 0.114504 H\n0.799646 0.121751 0.614504 H\n0.200354 0.621751 0.885496 H\n0.200354 0.878249 0.385496 H\n0.996108 0.371499 0.253005 H\n0.996108 0.128501 0.753005 H\n0.003892 0.628501 0.746995 H\n0.003892 0.871499 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N\n0.536843 0.899354 0.190085 N\n0.532376 0.408528 0.703162 N\n0.532376 0.091472 0.203162 N\n0.467624 0.591472 0.296838 N\n0.467624 0.908528 0.796838 N\n0.159730 0.403348 0.808982 N\n0.159730 0.096652 0.308982 N\n0.840270 0.596652 0.191018 N\n0.840270 0.903348 0.691018 N\n0.948749 0.408849 0.946351 N\n0.948749 0.091151 0.446351 N\n0.051251 0.591151 0.053649 N\n0.051251 0.908849 0.553649 N\n0.839392 0.316637 0.755846 N\n0.839392 0.183363 0.255846 N\n0.160608 0.683363 0.244154 N\n0.160608 0.816637 0.744154 N\n0.454441 0.477177 0.107888 N\n0.454441 0.022823 0.607888 N\n0.545559 0.522823 0.892112 N\n0.545559 0.977177 0.392112 N\n0.773761 0.483987 0.613181 N\n0.773761 0.016013 0.113181 N\n0.226239 0.516013 0.386819 N\n0.226239 0.983987 0.886819 N\n0.299154 0.275522 0.422502 N\n0.299154 0.224478 0.922502 N\n0.700846 0.724478 0.577498 N\n0.700846 0.775522 0.077498 N\n0.165066 0.239407 0.134593 N\n0.165066 0.260593 0.634593 N\n0.834934 0.760593 0.865407 N\n0.834934 0.739407 0.365407 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O\n0.296681 0.277651 0.919296 O\n0.703319 0.777651 0.580704 O\n0.703319 0.722349 0.080704 O\n0.198866 0.291194 0.144999 O\n0.198866 0.208806 0.644999 O\n0.801134 0.708806 0.855001 O\n0.801134 0.791194 0.355001 O\n0.979293 0.221434 0.073078 O\n0.979293 0.278566 0.573078 O\n0.020707 0.778566 0.926922 O\n0.020707 0.721434 0.426922 O\n0.313254 0.204980 0.184521 O\n0.313254 0.295020 0.684521 O\n0.686746 0.795020 0.815479 O\n0.686746 0.704980 0.315479 O\n0.716740 0.316063 0.973940 O\n0.716740 0.183937 0.473940 O\n0.283260 0.683937 0.026060 O\n0.283260 0.816063 0.526060 O\n",
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"nelements": 4,
"elements": [
"Co",
"H",
"N",
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],
"chemical_system": "Co-H-N-O",
"density": 1.6143484465634805,
"density_atomic": 0.09906021474905019,
"volume": 2140.1124612647045,
"volume_molar": 6.0792728697953295,
"formula_full": "Co8 H104 N48 O52",
"formula_reduced": "Co2H26N12O13",
"formula_anonymous": "A2B12C13D26",
"energy": -1204.75816965,
"energy_per_atom": -5.68282155495283,
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"updated_at": "2021-11-28T01:35:54.664000Z",
"spacegroup": 14
},
{
"id": "mp-1019610",
"created_at": "2022-09-04T14:39:41.302330Z",
"structure_string": "Cs16 Mg8 Si40 O96\n1.0\n13.897752 0.000000 0.000000\n0.000000 13.910412 0.000000\n0.000000 0.000000 13.923183\nCs Mg Si O\n16 8 40 96\ndirect\n0.854451 0.628245 0.137800 Cs\n0.145549 0.128245 0.362200 Cs\n0.645549 0.371755 0.637800 Cs\n0.354451 0.871755 0.862200 Cs\n0.145549 0.371755 0.862200 Cs\n0.854451 0.871755 0.637800 Cs\n0.354451 0.628245 0.362200 Cs\n0.645549 0.128245 0.137800 Cs\n0.611359 0.883574 0.395572 Cs\n0.388641 0.383574 0.104428 Cs\n0.888641 0.116426 0.895572 Cs\n0.111359 0.616426 0.604428 Cs\n0.388641 0.116426 0.604428 Cs\n0.611359 0.616426 0.895572 Cs\n0.111359 0.883574 0.104428 Cs\n0.888641 0.383574 0.395572 Cs\n0.069229 0.877742 0.837930 Mg\n0.930771 0.377742 0.662070 Mg\n0.430771 0.122258 0.337930 Mg\n0.569229 0.622258 0.162070 Mg\n0.930771 0.122258 0.162070 Mg\n0.069229 0.622258 0.337930 Mg\n0.569229 0.877742 0.662070 Mg\n0.430771 0.377742 0.837930 Mg\n0.400188 0.626492 0.666812 Si\n0.599812 0.126492 0.833188 Si\n0.099812 0.373508 0.166812 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O\n0.298177 0.401729 0.351777 O\n0.701823 0.901729 0.148223 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"Mg",
"Si",
"O"
],
"chemical_system": "Cs-Mg-O-Si",
"density": 3.0724202256555344,
"density_atomic": 0.05944247729279669,
"volume": 2691.6778587790955,
"volume_molar": 10.131039341339447,
"formula_full": "Cs16 Mg8 Si40 O96",
"formula_reduced": "Cs2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1221.58927531,
"energy_per_atom": -7.634932970687499,
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"formation_energy": null,
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"energy_uncorrected": -1155.63727531,
"band_gap": 4.478400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0660005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.974000Z",
"spacegroup": 61
},
{
"id": "mp-1200724",
"created_at": "2022-09-04T14:43:11.096113Z",
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O\n0.893773 0.559389 0.111067 O\n0.511690 0.939198 0.083000 O\n0.488310 0.439198 0.917000 O\n0.488310 0.060802 0.917000 O\n0.511690 0.560802 0.083000 O\n0.913008 0.957567 0.329600 O\n0.086992 0.457567 0.670400 O\n0.086992 0.042433 0.670400 O\n0.913008 0.542433 0.329600 O\n0.502735 0.825120 0.968136 O\n0.497265 0.325120 0.031864 O\n0.497265 0.174880 0.031864 O\n0.502735 0.674880 0.968136 O\n0.820590 0.821987 0.940947 O\n0.179410 0.321987 0.059053 O\n0.179410 0.178013 0.059053 O\n0.820590 0.678013 0.940947 O\n0.607847 0.884025 0.813004 O\n0.392153 0.384025 0.186996 O\n0.392153 0.115975 0.186996 O\n0.607847 0.615975 0.813004 O\n0.368220 0.818159 0.166595 O\n0.631780 0.318159 0.833405 O\n0.631780 0.181841 0.833405 O\n0.368220 0.681841 0.166595 O\n0.208607 0.884368 0.291835 O\n0.791393 0.384368 0.708165 O\n0.791393 0.115632 0.708165 O\n0.208607 0.615632 0.291835 O\n0.040782 0.823614 0.137016 O\n0.959218 0.323614 0.862984 O\n0.959218 0.176386 0.862984 O\n0.040782 0.676386 0.137016 O\n0.581009 0.904993 0.601630 O\n0.418991 0.404993 0.398370 O\n0.418991 0.095007 0.398370 O\n0.581009 0.595007 0.601630 O\n0.081119 0.853158 0.831874 O\n0.918881 0.353158 0.168126 O\n0.918881 0.146842 0.168126 O\n0.081119 0.646842 0.831874 O\n0.782755 0.987245 0.915424 O\n0.217245 0.487245 0.084576 O\n0.217245 0.012755 0.084576 O\n0.782755 0.512755 0.915424 O\n0.837700 0.969994 0.529748 O\n0.162300 0.469994 0.470252 O\n0.162300 0.030006 0.470252 O\n0.837700 0.530006 0.529748 O\n0.732358 0.827114 0.462681 O\n0.267642 0.327114 0.537319 O\n0.267642 0.172886 0.537319 O\n0.732358 0.672886 0.462681 O\n0.262276 0.898742 0.501822 O\n0.737724 0.398742 0.498178 O\n0.737724 0.101258 0.498178 O\n0.262276 0.601258 0.501822 O\n0.041929 0.831551 0.620793 O\n0.958071 0.331551 0.379207 O\n0.958071 0.168449 0.379207 O\n0.041929 0.668449 0.620793 O\n",
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"elements": [
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"P",
"H",
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],
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"updated_at": "2021-11-28T01:36:02.742000Z",
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},
{
"id": "mp-1020860",
"created_at": "2022-09-04T14:45:57.891305Z",
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O\n0.805733 0.418774 0.360877 O\n0.194267 0.918774 0.139123 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"Si",
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],
"chemical_system": "Mg-O-Rb-Si",
"density": 2.6867813983102242,
"density_atomic": 0.061327931546814714,
"volume": 2608.925427035867,
"volume_molar": 9.819572596220686,
"formula_full": "Rb16 Mg8 Si40 O96",
"formula_reduced": "Rb2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1221.26007098,
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"energy_uncorrected": -1155.30807098,
"band_gap": 4.4847,
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"total_magnetization": 0.0096734,
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"updated_at": "2021-11-28T01:37:14.247000Z",
"spacegroup": 61
},
{
"id": "mp-1247687",
"created_at": "2022-09-04T14:40:21.269830Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O96\n1.0\n10.878923 0.000669 -0.001063\n0.000937 15.249154 -0.001403\n-0.001048 -0.000987 10.745165\nSr Ca Ti Mn O\n4 28 8 24 96\ndirect\n0.011405 0.124637 0.498268 Sr\n0.485948 0.376561 0.002358 Sr\n0.235183 0.377549 0.247140 Sr\n0.268109 0.124370 0.253307 Sr\n0.017251 0.124636 0.995589 Ca\n0.023136 0.625193 0.496490 Ca\n0.022967 0.625249 0.996805 Ca\n0.523612 0.124709 0.495499 Ca\n0.524452 0.124937 0.995302 Ca\n0.523258 0.625278 0.495205 Ca\n0.523010 0.625177 0.995663 Ca\n0.480335 0.376561 0.505504 Ca\n0.479187 0.873487 0.005077 Ca\n0.479545 0.873283 0.504772 Ca\n0.976902 0.377065 0.004264 Ca\n0.975999 0.376969 0.504270 Ca\n0.976220 0.872823 0.004435 Ca\n0.976657 0.873019 0.503847 Ca\n0.228573 0.377946 0.744405 Ca\n0.228977 0.872108 0.246016 Ca\n0.228743 0.871977 0.745567 Ca\n0.728655 0.374856 0.246753 Ca\n0.727092 0.374882 0.745150 Ca\n0.727210 0.875070 0.245682 Ca\n0.726758 0.875106 0.745296 Ca\n0.275191 0.124470 0.755259 Ca\n0.273376 0.625375 0.252841 Ca\n0.273531 0.625519 0.753331 Ca\n0.766184 0.124778 0.253588 Ca\n0.768235 0.125035 0.755516 Ca\n0.772628 0.625188 0.254400 Ca\n0.772909 0.624937 0.754792 Ca\n0.996631 0.997032 0.249534 Ti\n0.998444 0.997960 0.752298 Ti\n0.251213 0.997563 0.999133 Ti\n0.252154 0.997298 0.503168 Ti\n0.249795 0.250368 0.997939 Ti\n0.251518 0.251788 0.504573 Ti\n0.995467 0.252272 0.249963 Ti\n0.998086 0.251831 0.751804 Ti\n0.999313 0.502233 0.250759 Mn\n0.000171 0.501639 0.750727 Mn\n0.502679 0.998949 0.251870 Mn\n0.502160 0.999540 0.751977 Mn\n0.502665 0.502486 0.250748 Mn\n0.500550 0.501379 0.747867 Mn\n0.249759 0.502774 0.997061 Mn\n0.250664 0.502451 0.500911 Mn\n0.747914 0.998750 0.001311 Mn\n0.746321 0.998276 0.501329 Mn\n0.751965 0.501530 0.000923 Mn\n0.750085 0.500884 0.500955 Mn\n0.250543 0.748775 0.998567 Mn\n0.251000 0.748658 0.498960 Mn\n0.749501 0.249789 0.001958 Mn\n0.746267 0.251195 0.501565 Mn\n0.750078 0.749990 0.000123 Mn\n0.749871 0.749521 0.500677 Mn\n0.000212 0.748457 0.250670 Mn\n0.000293 0.748618 0.750923 Mn\n0.503991 0.248649 0.252110 Mn\n0.501689 0.249151 0.750044 Mn\n0.500880 0.750091 0.250309 Mn\n0.500549 0.749887 0.750074 Mn\n0.104898 0.266334 0.104110 O\n0.106196 0.269580 0.608169 O\n0.104985 0.770493 0.103379 O\n0.104822 0.770390 0.603588 O\n0.609142 0.266521 0.107427 O\n0.602833 0.269674 0.601283 O\n0.604486 0.770239 0.103202 O\n0.604363 0.770175 0.603428 O\n0.397963 0.234343 0.393735 O\n0.396653 0.230488 0.889921 O\n0.396367 0.728697 0.396493 O\n0.396460 0.728890 0.896353 O\n0.885370 0.236085 0.391309 O\n0.891612 0.232796 0.897590 O\n0.896152 0.728929 0.397576 O\n0.896271 0.728889 0.897387 O\n0.138678 0.237654 0.360409 O\n0.143880 0.232758 0.853273 O\n0.146654 0.728378 0.352860 O\n0.146527 0.728379 0.852515 O\n0.646434 0.229569 0.354335 O\n0.646167 0.230400 0.853245 O\n0.646211 0.729331 0.353243 O\n0.646014 0.729326 0.853003 O\n0.362554 0.262851 0.140654 O\n0.357799 0.267657 0.648228 O\n0.355153 0.770283 0.146108 O\n0.355263 0.770209 0.646416 O\n0.853262 0.269193 0.141369 O\n0.853412 0.268326 0.641967 O\n0.853957 0.770741 0.146739 O\n0.854130 0.770745 0.646970 O\n0.358411 0.487471 0.142160 O\n0.354921 0.481400 0.646647 O\n0.358890 0.980359 0.145150 O\n0.357849 0.980409 0.648099 O\n0.854511 0.479825 0.146470 O\n0.854127 0.479340 0.646974 O\n0.852348 0.980136 0.141802 O\n0.853444 0.981541 0.641855 O\n0.139819 0.011399 0.358938 O\n0.143918 0.016154 0.853851 O\n0.144814 0.522885 0.354936 O\n0.146120 0.522495 0.851693 O\n0.646462 0.019775 0.353047 O\n0.646945 0.020296 0.852323 O\n0.646239 0.521291 0.354446 O\n0.645037 0.519935 0.853980 O\n0.398747 0.016223 0.394641 O\n0.397925 0.018246 0.892970 O\n0.395706 0.520665 0.396087 O\n0.394555 0.522820 0.892991 O\n0.885849 0.013062 0.391162 O\n0.891462 0.016920 0.897663 O\n0.895444 0.521776 0.397795 O\n0.896186 0.521299 0.897381 O\n0.102404 0.482603 0.101786 O\n0.104151 0.480108 0.604353 O\n0.106255 0.981277 0.104890 O\n0.107056 0.979670 0.607535 O\n0.610472 0.484785 0.108891 O\n0.604684 0.481000 0.602223 O\n0.603241 0.978542 0.101946 O\n0.602565 0.979082 0.602370 O\n0.001455 0.379003 0.284556 O\n0.007492 0.378172 0.786725 O\n0.007854 0.870963 0.284766 O\n0.007711 0.871707 0.786888 O\n0.509914 0.375809 0.287578 O\n0.511446 0.375442 0.779510 O\n0.511776 0.874314 0.290474 O\n0.511429 0.874594 0.790658 O\n0.499064 0.123609 0.211846 O\n0.491345 0.124460 0.710184 O\n0.490496 0.626570 0.211300 O\n0.490128 0.625479 0.709331 O\n0.991363 0.124550 0.217573 O\n0.989729 0.124845 0.724808 O\n0.988469 0.625425 0.209964 O\n0.988834 0.625045 0.709778 O\n0.240367 0.124161 0.024606 O\n0.247237 0.124655 0.533295 O\n0.238733 0.626101 0.039200 O\n0.239943 0.625366 0.540574 O\n0.739725 0.124128 0.039921 O\n0.740467 0.124770 0.540258 O\n0.740260 0.625863 0.039092 O\n0.739271 0.625230 0.540062 O\n0.259744 0.378431 0.474650 O\n0.252707 0.378171 0.964668 O\n0.260053 0.871433 0.464178 O\n0.258698 0.872094 0.962753 O\n0.758651 0.376285 0.461702 O\n0.757930 0.375734 0.961442 O\n0.758959 0.873656 0.461097 O\n0.759831 0.874250 0.960029 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.3876339438663035,
"density_atomic": 0.08975843052259937,
"volume": 1782.5623628714768,
"volume_molar": 6.709275914181395,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O96",
"formula_reduced": "SrCa7Ti2Mn6O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -1260.77426014,
"energy_per_atom": -7.879839125875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1154.79026014,
"band_gap": 0.3421000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 72.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.274000Z",
"spacegroup": 1
},
{
"id": "mp-744721",
"created_at": "2022-09-04T14:40:41.010017Z",
"structure_string": "Cr2 Co6 H48 C12 N60 O66\n1.0\n12.587962 7.267663 4.463320\n-12.587962 7.267663 4.463320\n-0.000000 -14.535326 4.463320\nCr Co H C N O\n2 6 48 12 60 66\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.817617 0.728161 0.271924 Co\n0.728161 0.271924 0.817617 Co\n0.271924 0.817617 0.728161 Co\n0.182383 0.271839 0.728076 Co\n0.271839 0.728076 0.182383 Co\n0.728076 0.182383 0.271839 Co\n0.987442 0.868535 0.781630 H\n0.868535 0.781630 0.987442 H\n0.781630 0.987442 0.868535 H\n0.012558 0.131465 0.218370 H\n0.131465 0.218370 0.012558 H\n0.218370 0.012558 0.131465 H\n0.956216 0.877703 0.662756 H\n0.877703 0.662756 0.956216 H\n0.662756 0.956216 0.877703 H\n0.043784 0.122297 0.337244 H\n0.122297 0.337244 0.043784 H\n0.337244 0.043784 0.122297 H\n0.864955 0.963558 0.623925 H\n0.963558 0.623925 0.864955 H\n0.623925 0.864955 0.963558 H\n0.135045 0.036442 0.376075 H\n0.036442 0.376075 0.135045 H\n0.376075 0.135045 0.036442 H\n0.841554 0.036087 0.723270 H\n0.036087 0.723270 0.841554 H\n0.723270 0.841554 0.036087 H\n0.158446 0.963913 0.276730 H\n0.963913 0.276730 0.158446 H\n0.276730 0.158446 0.963913 H\n0.628311 0.716942 0.402803 H\n0.716942 0.402803 0.628311 H\n0.402803 0.628311 0.716942 H\n0.371689 0.283058 0.597197 H\n0.283058 0.597197 0.371689 H\n0.597197 0.371689 0.283058 H\n0.618809 0.832722 0.462356 H\n0.832722 0.462356 0.618809 H\n0.462356 0.618809 0.832722 H\n0.381191 0.167278 0.537644 H\n0.167278 0.537644 0.381191 H\n0.537644 0.381191 0.167278 H\n0.541468 0.831552 0.575393 H\n0.831552 0.575393 0.541468 H\n0.575393 0.541468 0.831552 H\n0.458532 0.168448 0.424607 H\n0.168448 0.424607 0.458532 H\n0.424607 0.458532 0.168448 H\n0.537393 0.745363 0.626168 H\n0.745363 0.626168 0.537393 H\n0.626168 0.537393 0.745363 H\n0.462607 0.254637 0.373832 H\n0.254637 0.373832 0.462607 H\n0.373832 0.462607 0.254637 H\n0.915208 0.957047 0.765278 C\n0.957047 0.765278 0.915208 C\n0.765278 0.915208 0.957047 C\n0.084792 0.042953 0.234722 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O\n0.903660 0.429906 0.064158 O\n0.429906 0.064158 0.903660 O\n",
"nsites": 194,
"nelements": 6,
"elements": [
"Cr",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Cr-H-N-O",
"density": 1.7259453402376232,
"density_atomic": 0.07918487772876472,
"volume": 2449.962739912491,
"volume_molar": 7.605165194076439,
"formula_full": "Cr2 Co6 H48 C12 N60 O66",
"formula_reduced": "CrCo3H24C6(N10O11)3",
"formula_anonymous": "AB3C6D24E30F33",
"energy": -1213.80364503,
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"band_gap": 0.5861000000000001,
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"updated_at": "2021-11-28T01:35:05.480000Z",
"spacegroup": 148
},
{
"id": "mp-1247666",
"created_at": "2022-09-04T14:45:09.283012Z",
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"updated_at": "2021-11-28T01:36:52.001000Z",
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},
{
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"created_at": "2022-09-04T14:42:03.847013Z",
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{
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"elements": [
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},
{
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},
{
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"created_at": "2022-09-04T14:45:52.887470Z",
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"updated_at": "2021-11-28T01:37:10.961000Z",
"spacegroup": 1
},
{
"id": "mp-651710",
"created_at": "2022-09-04T14:46:06.024131Z",
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}
]
}