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{
"id": "mp-728793",
"created_at": "2022-09-04T14:46:09.629406Z",
"structure_string": "Mn2 H60 C16 N52 O36\n1.0\n9.571633 0.000000 0.000000\n-3.227882 12.674210 0.000000\n-3.558342 -5.166530 13.246710\nMn H C N O\n2 60 16 52 36\ndirect\n0.730510 0.667875 0.866277 Mn\n0.269490 0.332125 0.133723 Mn\n0.985390 0.725763 0.832550 H\n0.014610 0.274237 0.167450 H\n0.084006 0.671184 0.710675 H\n0.915994 0.328816 0.289325 H\n0.965476 0.568109 0.594929 H\n0.034524 0.431891 0.405071 H\n0.729033 0.468468 0.571484 H\n0.270967 0.531532 0.428516 H\n0.472256 0.514993 0.749100 H\n0.527744 0.485007 0.250900 H\n0.365660 0.399014 0.590520 H\n0.634340 0.600986 0.409480 H\n0.482197 0.375370 0.515057 H\n0.517803 0.624630 0.484943 H\n0.812278 0.491706 0.881633 H\n0.187722 0.508294 0.118367 H\n0.886362 0.433552 0.014052 H\n0.113638 0.566448 0.985948 H\n0.855299 0.495934 0.126204 H\n0.144701 0.504066 0.873796 H\n0.746843 0.624729 0.143649 H\n0.253157 0.375271 0.856351 H\n0.479382 0.670246 0.911678 H\n0.520618 0.329754 0.088322 H\n0.448640 0.715226 0.065155 H\n0.551360 0.284774 0.934845 H\n0.548856 0.673318 0.155837 H\n0.451144 0.326682 0.844163 H\n0.608906 0.766840 0.754122 H\n0.391094 0.233160 0.245878 H\n0.505290 0.908082 0.794015 H\n0.494710 0.091918 0.205985 H\n0.593415 0.019167 0.912255 H\n0.406585 0.980833 0.087745 H\n0.753114 0.996549 0.037033 H\n0.246886 0.003451 0.962967 H\n0.988157 0.780137 0.014547 H\n0.011843 0.219863 0.985453 H\n0.072188 0.944947 0.150208 H\n0.927812 0.055053 0.849792 H\n0.979708 0.040933 0.151086 H\n0.020292 0.959067 0.848914 H\n0.986872 0.160205 0.403339 H\n0.013128 0.839795 0.596661 H\n0.809499 0.176735 0.397283 H\n0.190501 0.823265 0.602717 H\n0.138945 0.154030 0.545125 H\n0.861055 0.845970 0.454875 H\n0.078923 0.143631 0.647576 H\n0.921077 0.856369 0.352424 H\n0.846021 0.174207 0.647994 H\n0.153979 0.825793 0.352006 H\n0.475070 0.074622 0.396812 H\n0.524930 0.925378 0.603188 H\n0.624033 0.018635 0.387392 H\n0.375967 0.981365 0.612608 H\n0.478608 0.174306 0.556434 H\n0.521392 0.825694 0.443566 H\n0.655207 0.240461 0.659724 H\n0.344793 0.759539 0.340276 H\n0.862172 0.604553 0.702107 C\n0.137828 0.395447 0.297893 C\n0.590831 0.496381 0.657841 C\n0.409169 0.503619 0.342159 C\n0.796126 0.559416 0.014988 C\n0.203874 0.440584 0.985012 C\n0.610276 0.653331 0.028778 C\n0.389724 0.346669 0.971222 C\n0.882847 0.893032 0.027639 C\n0.117153 0.106968 0.972361 C\n0.669189 0.881236 0.891530 C\n0.330811 0.118764 0.108470 C\n0.921904 0.153073 0.524738 C\n0.078096 0.846927 0.475262 C\n0.660688 0.139632 0.525369 C\n0.339312 0.860368 0.474631 C\n0.878740 0.664835 0.795299 N\n0.121260 0.335165 0.204701 N\n0.976033 0.621051 0.663972 N\n0.023967 0.378949 0.336028 N\n0.725696 0.522646 0.637914 N\n0.274304 0.477354 0.362086 N\n0.578510 0.549732 0.744818 N\n0.421490 0.450268 0.255182 N\n0.472336 0.411994 0.583988 N\n0.527664 0.588006 0.416012 N\n0.787853 0.557701 0.923681 N\n0.212147 0.442299 0.076319 N\n0.863833 0.498853 0.058781 N\n0.136167 0.501147 0.941219 N\n0.734744 0.627051 0.072050 N\n0.265256 0.372949 0.927950 N\n0.579972 0.655811 0.937277 N\n0.420028 0.344189 0.062723 N\n0.519659 0.672360 0.084142 N\n0.480341 0.327640 0.915858 N\n0.669147 0.786245 0.828640 N\n0.330853 0.213755 0.171360 N\n0.588259 0.943249 0.863048 N\n0.411741 0.056751 0.136952 N\n0.757284 0.921882 0.992081 N\n0.242716 0.078118 0.007919 N\n0.890276 0.793636 0.981253 N\n0.109724 0.206364 0.018747 N\n0.997269 0.971854 0.108994 N\n0.002731 0.028146 0.891006 N\n0.899088 0.156740 0.433143 N\n0.100912 0.843260 0.566857 N\n0.054523 0.150505 0.577183 N\n0.945477 0.849495 0.422817 N\n0.811416 0.152149 0.570155 N\n0.188584 0.847851 0.429845 N\n0.586868 0.079383 0.428241 N\n0.413132 0.920617 0.571759 N\n0.593548 0.189328 0.585348 N\n0.406452 0.810672 0.414652 N\n0.288006 0.790087 0.920464 N\n0.711994 0.209913 0.079536 N\n0.344726 0.686607 0.603098 N\n0.655274 0.313393 0.396902 N\n0.166553 0.416962 0.689085 N\n0.833447 0.583038 0.310915 N\n0.224188 0.117681 0.372214 N\n0.775812 0.882319 0.627786 N\n0.831665 0.263146 0.833493 N\n0.168335 0.736854 0.166507 N\n0.728418 0.922227 0.257046 N\n0.271582 0.077773 0.742954 N\n0.269873 0.691965 0.862853 O\n0.730127 0.308035 0.137147 O\n0.402983 0.841258 0.000841 O\n0.597017 0.158742 0.999159 O\n0.190133 0.837618 0.897728 O\n0.809867 0.162382 0.102272 O\n0.324340 0.751534 0.676981 O\n0.675660 0.248466 0.323019 O\n0.231629 0.624290 0.523530 O\n0.768371 0.375710 0.476470 O\n0.478966 0.685388 0.607855 O\n0.521034 0.314612 0.392145 O\n0.289939 0.421658 0.753952 O\n0.710061 0.578342 0.246048 O\n0.047415 0.407659 0.712283 O\n0.952585 0.592341 0.287717 O\n0.170885 0.422148 0.605327 O\n0.829115 0.577852 0.394673 O\n0.287134 0.063607 0.319302 O\n0.712866 0.936393 0.680698 O\n0.114745 0.145470 0.331018 O\n0.885255 0.854530 0.668982 O\n0.271291 0.144417 0.468201 O\n0.728709 0.855583 0.531799 O\n0.758078 0.318086 0.794929 O\n0.241922 0.681914 0.205071 O\n0.871351 0.189433 0.779574 O\n0.128649 0.810567 0.220426 O\n0.865262 0.282663 0.927647 O\n0.134738 0.717337 0.072353 O\n0.826860 0.876378 0.239387 O\n0.173140 0.123622 0.760613 O\n0.664376 0.900637 0.320119 O\n0.335624 0.099363 0.679881 O\n0.694729 0.987389 0.213750 O\n0.305271 0.012611 0.786250 O\n",
"nsites": 166,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.7223871578635055,
"density_atomic": 0.10329828761675613,
"volume": 1606.9966291781293,
"volume_molar": 5.8298553625037455,
"formula_full": "Mn2 H60 C16 N52 O36",
"formula_reduced": "MnH30C8(N13O9)2",
"formula_anonymous": "AB8C18D26E30",
"energy": -1061.05656217,
"energy_per_atom": -6.391907001024096,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1032.98856217,
"band_gap": 1.6095,
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"is_magnetic": true,
"total_magnetization": 1.9792677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.752000Z",
"spacegroup": 2
},
{
"id": "mp-781606",
"created_at": "2022-09-04T14:46:09.661400Z",
"structure_string": "Fe8 O10 F6\n1.0\n3.197145 6.992686 0.000000\n-3.197145 6.992686 0.000000\n0.000000 3.519849 6.106359\nFe O F\n8 10 6\ndirect\n0.258327 0.258327 0.730987 Fe\n0.741673 0.741673 0.269013 Fe\n0.500000 0.500000 0.500000 Fe\n0.623275 0.623275 0.842277 Fe\n0.126393 0.126393 0.371040 Fe\n0.376725 0.376725 0.157723 Fe\n0.873607 0.873607 0.628960 Fe\n0.000000 0.000000 0.000000 Fe\n0.945796 0.556223 0.742735 O\n0.054204 0.443777 0.257265 O\n0.556223 0.945796 0.742735 O\n0.619792 0.619792 0.563557 O\n0.380208 0.380208 0.436443 O\n0.699415 0.300585 0.000000 O\n0.190415 0.809585 0.500000 O\n0.443777 0.054204 0.257265 O\n0.300585 0.699415 0.000000 O\n0.809585 0.190415 0.500000 O\n0.626473 0.626473 0.177547 F\n0.124188 0.124188 0.684266 F\n0.373527 0.373527 0.822453 F\n0.128308 0.128308 0.059900 F\n0.875812 0.875812 0.315734 F\n0.871692 0.871692 0.940100 F\n",
"nsites": 24,
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"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.383405985688893,
"density_atomic": 0.08790074426371905,
"volume": 273.03523082802815,
"volume_molar": 6.851069135356154,
"formula_full": "Fe8 O10 F6",
"formula_reduced": "Fe4O5F3",
"formula_anonymous": "A3B4C5",
"energy": -160.31564579,
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"updated_at": "2021-11-28T01:37:21.242000Z",
"spacegroup": 12
},
{
"id": "mp-557482",
"created_at": "2022-09-04T14:46:09.483182Z",
"structure_string": "Ca10 As6 O24 F2\n1.0\n-7.041699 0.000000 0.000000\n-0.110335 -9.780617 0.000000\n0.227251 4.871836 8.546162\nCa As O F\n10 6 24 2\ndirect\n0.997016 0.351780 0.691112 Ca\n0.002984 0.648220 0.308888 Ca\n0.760125 0.236507 0.001440 Ca\n0.261184 0.245024 0.245988 Ca\n0.738816 0.754976 0.754012 Ca\n0.497447 0.685025 0.346515 Ca\n0.502553 0.314975 0.653485 Ca\n0.748258 0.000662 0.241963 Ca\n0.251742 0.999338 0.758037 Ca\n0.239875 0.763493 0.998560 Ca\n0.241599 0.025961 0.396685 As\n0.240291 0.606387 0.628799 As\n0.267437 0.371306 0.973452 As\n0.732563 0.628694 0.026548 As\n0.758401 0.974039 0.603315 As\n0.759709 0.393613 0.371201 As\n0.070568 0.077583 0.303614 O\n0.939924 0.735805 0.088121 O\n0.548754 0.902672 0.631810 O\n0.584415 0.295685 0.232923 O\n0.725739 0.513493 0.826739 O\n0.274261 0.486507 0.173261 O\n0.753900 0.174036 0.683025 O\n0.040874 0.636361 0.739421 O\n0.929432 0.922417 0.696386 O\n0.228139 0.682610 0.505307 O\n0.060076 0.264195 0.911879 O\n0.959126 0.363639 0.260579 O\n0.415585 0.704315 0.767077 O\n0.451246 0.097328 0.368190 O\n0.785395 0.873070 0.402591 O\n0.552788 0.765618 0.097201 O\n0.276242 0.405375 0.530266 O\n0.447212 0.234382 0.902799 O\n0.246100 0.825964 0.316975 O\n0.723758 0.594625 0.469734 O\n0.726227 0.524068 0.125745 O\n0.273773 0.475932 0.874255 O\n0.214605 0.126930 0.597409 O\n0.771861 0.317390 0.494693 O\n0.753779 0.990684 0.997349 F\n0.246221 0.009316 0.002651 F\n",
"nsites": 42,
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"elements": [
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"As",
"O",
"F"
],
"chemical_system": "As-Ca-F-O",
"density": 3.5893934448207863,
"density_atomic": 0.0713566511140257,
"volume": 588.5926447541002,
"volume_molar": 8.439494659547302,
"formula_full": "Ca10 As6 O24 F2",
"formula_reduced": "Ca5As3O12F",
"formula_anonymous": "AB3C5D12",
"energy": -289.62634589,
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"updated_at": "2021-11-28T01:37:15.017000Z",
"spacegroup": 2
},
{
"id": "mp-20165",
"created_at": "2022-09-04T14:46:09.489240Z",
"structure_string": "Ce4 In2 Pd4\n1.0\n7.825177 0.000000 0.000000\n0.000000 7.825177 0.000000\n0.000000 0.000000 3.806606\nCe In Pd\n4 2 4\ndirect\n0.325458 0.825458 0.500000 Ce\n0.825458 0.674542 0.500000 Ce\n0.174542 0.325458 0.500000 Ce\n0.674542 0.174542 0.500000 Ce\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.370573 0.129427 0.000000 Pd\n0.870573 0.370573 0.000000 Pd\n0.129427 0.629427 0.000000 Pd\n0.629427 0.870573 0.000000 Pd\n",
"nsites": 10,
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"elements": [
"Ce",
"In",
"Pd"
],
"chemical_system": "Ce-In-Pd",
"density": 8.66119516819239,
"density_atomic": 0.04290162403618374,
"volume": 233.09140911695746,
"volume_molar": 14.037092756490653,
"formula_full": "Ce4 In2 Pd4",
"formula_reduced": "Ce2InPd2",
"formula_anonymous": "AB2C2",
"energy": -57.47009079,
"energy_per_atom": -5.747009079,
"energy_above_hull": null,
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"energy_uncorrected": -57.47009079,
"band_gap": 0.0,
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"total_magnetization": 2.3759764,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.565000Z",
"spacegroup": 127
},
{
"id": "mp-1519559",
"created_at": "2022-09-04T14:46:09.495652Z",
"structure_string": "Ba2 Pr1 Zr1 O6\n1.0\n0.000000 -4.439001 -4.439001\n4.439001 0.000000 -4.439001\n4.439001 -4.439001 0.000000\nBa Pr Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Zr\n0.737319 0.262681 0.262681 O\n0.262681 0.737319 0.737319 O\n0.737319 0.262681 0.737319 O\n0.262681 0.737319 0.262681 O\n0.737319 0.737319 0.262681 O\n0.262681 0.262681 0.737319 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Zr",
"O"
],
"chemical_system": "Ba-O-Pr-Zr",
"density": 5.721681571557796,
"density_atomic": 0.05716290294265827,
"volume": 174.93863126635264,
"volume_molar": 10.535050618477127,
"formula_full": "Ba2 Pr1 Zr1 O6",
"formula_reduced": "Ba2PrZrO6",
"formula_anonymous": "ABC2D6",
"energy": -79.49556191,
"energy_per_atom": -7.949556191000001,
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"energy_uncorrected": -75.37356191,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:27.829000Z",
"spacegroup": 225
},
{
"id": "mp-778112",
"created_at": "2022-09-04T14:46:09.497814Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.002049 0.000000 0.000000\n-0.760676 9.710110 0.000000\n-2.401676 -1.828429 12.952467\nLi Mn Cr O\n24 5 7 36\ndirect\n0.165941 0.999111 0.833725 Li\n0.047153 0.001341 0.614382 Li\n0.999895 0.750003 0.249623 Li\n0.334171 0.750111 0.916229 Li\n0.046557 0.499586 0.111946 Li\n0.379648 0.498877 0.779594 Li\n0.164290 0.500366 0.332839 Li\n0.500259 0.500366 0.999731 Li\n0.284961 0.499487 0.554673 Li\n0.336236 0.249694 0.415885 Li\n0.498171 0.000376 0.500144 Li\n0.287444 0.999659 0.053735 Li\n0.618704 0.000902 0.721651 Li\n0.384639 0.001709 0.280481 Li\n0.709913 0.998323 0.944714 Li\n0.669824 0.749749 0.583516 Li\n0.716263 0.501446 0.447246 Li\n0.835041 0.498953 0.667229 Li\n0.615896 0.498537 0.219340 Li\n0.954739 0.501416 0.887634 Li\n0.666123 0.250146 0.083268 Li\n0.835702 0.000445 0.166006 Li\n0.001930 0.250393 0.749673 Li\n0.948737 0.998366 0.385693 Li\n0.109155 0.748894 0.472364 Mn\n0.224063 0.251098 0.195331 Mn\n0.444100 0.250671 0.639056 Mn\n0.778020 0.751075 0.805839 Mn\n0.774514 0.248481 0.304488 Mn\n0.108923 0.250816 0.975241 Cr\n0.228395 0.749918 0.693075 Cr\n0.558804 0.249399 0.858708 Cr\n0.442029 0.749636 0.141411 Cr\n0.560200 0.750881 0.363033 Cr\n0.894521 0.249686 0.525633 Cr\n0.889545 0.749517 0.025198 Cr\n0.998933 0.861770 0.927695 O\n0.069142 0.636547 0.784584 O\n0.993402 0.360701 0.428319 O\n0.148039 0.363300 0.644416 O\n0.268498 0.364588 0.883046 O\n0.328348 0.861045 0.595513 O\n0.070269 0.136590 0.285357 O\n0.187739 0.138734 0.525019 O\n0.398829 0.135698 0.950915 O\n0.150173 0.862743 0.142273 O\n0.258332 0.864150 0.382152 O\n0.480888 0.863163 0.811159 O\n0.330538 0.137619 0.735578 O\n0.182220 0.637445 0.024077 O\n0.402011 0.635990 0.451236 O\n0.521354 0.638923 0.691764 O\n0.337545 0.637834 0.238544 O\n0.664841 0.637957 0.902518 O\n0.335833 0.362533 0.098055 O\n0.665160 0.361226 0.761551 O\n0.475211 0.361371 0.309845 O\n0.596778 0.363580 0.548573 O\n0.819035 0.362869 0.976112 O\n0.663814 0.862220 0.264269 O\n0.524289 0.138965 0.189876 O\n0.735647 0.136172 0.617522 O\n0.848808 0.137592 0.857978 O\n0.602462 0.864771 0.049234 O\n0.810782 0.861895 0.476598 O\n0.930325 0.863614 0.715195 O\n0.663899 0.136645 0.401873 O\n0.731391 0.635236 0.117234 O\n0.861339 0.638173 0.357325 O\n0.996682 0.636566 0.569082 O\n0.928861 0.363481 0.214614 O\n0.004073 0.138862 0.072563 O\n",
"nsites": 72,
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"elements": [
"Li",
"Mn",
"Cr",
"O"
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