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{
"count": 146323,
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"results": [
{
"id": "mp-772555",
"created_at": "2022-09-04T14:40:55.535603Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.787145 0.000000 0.000000\n0.000000 8.885582 0.000000\n0.000000 0.093158 10.262464\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.501352 0.083558 0.879343 Na\n0.498648 0.083558 0.379343 Na\n0.248934 0.255451 0.624818 Na\n0.751066 0.255451 0.124818 Na\n0.751437 0.743654 0.876425 Na\n0.248253 0.743242 0.875993 Na\n0.751747 0.743242 0.375993 Na\n0.248563 0.743654 0.376425 Na\n0.733580 0.270437 0.617748 Li\n0.266420 0.270437 0.117748 Li\n0.992599 0.914449 0.626433 Li\n0.007401 0.914449 0.126433 Li\n0.001703 0.359978 0.889122 Mn\n0.998297 0.359978 0.389122 Mn\n0.499079 0.639728 0.612002 Mn\n0.500921 0.639728 0.112002 Mn\n0.504598 0.408938 0.853389 P\n0.495402 0.408938 0.353389 P\n0.995079 0.590710 0.649115 P\n0.004921 0.590710 0.149115 P\n0.999015 0.053156 0.865098 C\n0.000985 0.053156 0.365098 C\n0.508334 0.944839 0.631614 C\n0.491666 0.944839 0.131614 C\n0.525123 0.090486 0.640648 O\n0.474877 0.090486 0.140648 O\n0.999024 0.092511 0.986860 O\n0.000976 0.092511 0.486860 O\n0.998351 0.154639 0.772346 O\n0.001649 0.154639 0.272346 O\n0.319528 0.316799 0.895524 O\n0.686927 0.318104 0.899936 O\n0.313073 0.318104 0.399936 O\n0.680472 0.316799 0.395524 O\n0.511990 0.422687 0.700804 O\n0.981689 0.430179 0.589267 O\n0.488010 0.422687 0.200804 O\n0.018311 0.430179 0.089267 O\n0.499783 0.569701 0.910763 O\n0.998804 0.571508 0.800238 O\n0.500217 0.569701 0.410763 O\n0.001196 0.571508 0.300238 O\n0.816915 0.691955 0.609559 O\n0.181735 0.679809 0.605971 O\n0.818265 0.679809 0.105971 O\n0.183085 0.691955 0.109559 O\n0.498874 0.860856 0.736136 O\n0.501126 0.860856 0.236136 O\n0.499724 0.880626 0.518582 O\n0.500276 0.880626 0.018582 O\n0.000030 0.912000 0.832270 O\n0.999970 0.912000 0.332270 O\n",
"nsites": 52,
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"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
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"density": 2.8208109871153977,
"density_atomic": 0.08401922869838108,
"volume": 618.9059433843858,
"volume_molar": 7.167574438964158,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.3467829,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:57.499000Z",
"spacegroup": 7
},
{
"id": "mp-1223325",
"created_at": "2022-09-04T14:40:52.235246Z",
"structure_string": "Li2 Ni2 H24 C6 N12 O15\n1.0\n-0.006375 -4.974363 -0.012643\n-9.641844 -0.011482 0.366040\n-0.020520 -0.026683 -11.569008\nLi Ni H C N O\n2 2 24 6 12 15\ndirect\n0.236924 0.203498 0.809692 Li\n0.741322 0.796340 0.189049 Li\n0.721804 0.736197 0.670531 Ni\n0.218728 0.265921 0.329113 Ni\n0.800284 0.336741 0.696201 H\n0.297018 0.662727 0.304789 H\n0.934892 0.503023 0.559669 H\n0.446478 0.493491 0.437753 H\n0.872315 0.937604 0.958058 H\n0.370109 0.067276 0.041695 H\n0.182713 0.801296 0.553849 H\n0.680257 0.198104 0.442334 H\n0.084262 0.540218 0.685083 H\n0.576294 0.461721 0.307165 H\n0.884737 0.709749 0.890120 H\n0.395916 0.298059 0.115997 H\n0.966203 0.929886 0.403312 H\n0.463523 0.070464 0.595314 H\n0.036419 0.943004 0.613511 H\n0.530560 0.056984 0.385308 H\n0.782496 0.179474 0.908421 H\n0.291468 0.821839 0.090366 H\n0.913631 0.320864 0.950847 H\n0.409948 0.672636 0.064019 H\n0.129655 0.784819 0.817563 H\n0.630549 0.210656 0.186339 H\n0.383013 0.455018 0.945548 H\n0.599887 0.492740 0.042834 H\n0.508520 0.483048 0.753702 C\n0.006921 0.519231 0.245169 C\n0.615449 0.972665 0.820698 C\n0.111111 0.031285 0.178524 C\n0.636951 0.805742 0.437035 C\n0.134583 0.196438 0.563842 C\n0.870207 0.874821 0.465275 N\n0.369857 0.128446 0.535049 N\n0.735039 0.438102 0.696646 N\n0.221500 0.564267 0.311340 N\n0.832673 0.913122 0.872685 N\n0.326225 0.092507 0.126377 N\n0.999788 0.849727 0.570835 N\n0.496332 0.150871 0.427883 N\n0.925158 0.782454 0.830023 N\n0.427582 0.219102 0.172364 N\n0.901238 0.536201 0.643798 N\n0.399596 0.463824 0.354332 N\n0.519895 0.083447 0.870174 O\n0.013087 0.923272 0.126283 O\n0.957353 0.225355 0.929407 O\n0.461087 0.771144 0.071292 O\n0.525932 0.919100 0.725261 O\n0.024974 0.081176 0.276474 O\n0.371245 0.393903 0.808313 O\n0.874794 0.607711 0.189998 O\n0.441705 0.611862 0.750495 O\n0.943374 0.389348 0.247553 O\n0.537638 0.825689 0.337787 O\n0.035685 0.176308 0.664188 O\n0.528828 0.728507 0.513589 O\n0.024643 0.273681 0.488711 O\n0.407186 0.480897 0.029618 O\n",
"nsites": 61,
"nelements": 6,
"elements": [
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"Ni",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Li-N-Ni-O",
"density": 1.9019971330509513,
"density_atomic": 0.10992846172391951,
"volume": 554.9063367519761,
"volume_molar": 5.478236177928461,
"formula_full": "Li2 Ni2 H24 C6 N12 O15",
"formula_reduced": "Li2Ni2H24C6(N4O5)3",
"formula_anonymous": "A2B2C6D12E15F24",
"energy": -379.78036505,
"energy_per_atom": -6.225907623770492,
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"energy_uncorrected": -364.39336505,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.381000Z",
"spacegroup": 1
},
{
"id": "mp-1233622",
"created_at": "2022-09-04T14:41:28.490209Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.746903 -0.316349 6.228648\n4.191061 4.770477 0.539873\n-1.503042 0.330781 8.307020\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.982568 0.484230 0.488076 Rb\n0.531337 0.507386 0.477607 Rb\n0.242008 0.405804 0.715441 Mg\n0.256007 0.987774 0.992199 Cu\n0.253911 0.471518 0.034912 Cu\n0.760051 0.990687 0.990592 Cu\n0.758902 0.486500 0.001967 Cu\n0.037631 0.455230 0.004385 H\n0.308356 0.706060 0.208906 H\n0.480061 0.520699 0.024729 H\n0.706909 0.301481 0.810441 H\n0.786208 0.723442 0.185970 H\n0.431884 0.085163 0.277791 S\n0.088042 0.908762 0.679496 S\n0.938727 0.060779 0.262094 S\n0.562290 0.933570 0.723236 S\n0.046361 0.137558 0.194987 O\n0.039646 0.760243 0.229715 O\n0.320973 0.195224 0.198662 O\n0.332961 0.180474 0.478283 O\n0.158007 0.340365 0.943551 O\n0.355411 0.644223 0.077403 O\n0.165976 0.857997 0.485624 O\n0.529076 0.178226 0.229405 O\n0.214927 0.755910 0.741968 O\n0.436303 0.244190 0.774098 O\n0.536459 0.784212 0.221392 O\n0.842637 0.143984 0.163842 O\n0.470163 0.827165 0.787065 O\n0.835988 0.192866 0.455474 O\n0.666582 0.336625 0.940117 O\n0.840916 0.658413 0.054846 O\n0.654390 0.832815 0.527965 O\n0.661300 0.867211 0.812718 O\n0.976823 0.202289 0.772709 O\n0.004495 0.784050 0.731550 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.33790911316175,
"density_atomic": 0.08016384700837281,
"volume": 449.0802443181143,
"volume_molar": 7.512290121719095,
"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -212.47792025,
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"updated_at": "2021-11-28T01:35:19.386000Z",
"spacegroup": 1
},
{
"id": "mp-1229204",
"created_at": "2022-09-04T14:41:14.344131Z",
"structure_string": "Ag8 Hg10 S10 I2 Br2 Cl4\n1.0\n0.000000 0.000000 -4.381347\n0.044729 -12.533400 0.000000\n-17.654175 0.063567 0.000000\nAg Hg S I Br Cl\n8 10 10 2 2 4\ndirect\n0.418669 0.313052 0.578223 Ag\n0.418669 0.686948 0.421777 Ag\n0.574068 0.187039 0.081151 Ag\n0.574068 0.812961 0.918849 Ag\n0.129780 0.104864 0.687210 Ag\n0.129780 0.895136 0.312790 Ag\n0.875285 0.392431 0.186342 Ag\n0.875285 0.607569 0.813658 Ag\n0.996364 0.579983 0.592473 Hg\n0.996364 0.420017 0.407527 Hg\n0.002865 0.922225 0.091777 Hg\n0.002865 0.077775 0.908223 Hg\n0.346055 0.500000 0.000000 Hg\n0.651053 0.000000 0.500000 Hg\n0.376093 0.327090 0.842128 Hg\n0.376093 0.672910 0.157872 Hg\n0.625743 0.171898 0.339466 Hg\n0.625743 0.828102 0.660534 Hg\n0.623031 0.640165 0.682811 S\n0.623031 0.359835 0.317189 S\n0.379710 0.862260 0.180198 S\n0.379710 0.137740 0.819802 S\n0.363351 0.516852 0.864464 S\n0.363351 0.483148 0.135536 S\n0.635690 0.983868 0.363892 S\n0.635690 0.016132 0.636108 S\n0.334030 0.500000 0.500000 S\n0.663464 0.000000 0.000000 S\n0.879038 0.328497 0.684255 I\n0.879038 0.671503 0.315745 I\n0.127503 0.175099 0.180513 Br\n0.127503 0.824901 0.819487 Br\n0.145022 0.192408 0.481167 Cl\n0.145022 0.807592 0.518833 Cl\n0.850488 0.305085 0.984785 Cl\n0.850488 0.694915 0.015215 Cl\n",
"nsites": 36,
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"elements": [
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"Cl"
],
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"density": 6.414661908299147,
"density_atomic": 0.037135057741530496,
"volume": 969.434334815613,
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"formula_full": "Ag8 Hg10 S10 I2 Br2 Cl4",
"formula_reduced": "Ag4Hg5S5IBrCl2",
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"energy": -99.78100758,
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"spacegroup": 3
},
{
"id": "mp-1233983",
"created_at": "2022-09-04T14:41:34.990893Z",
"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.277831 -0.034071 1.066249\n0.382136 -0.244993 -9.033752\n-0.125546 -11.798350 -0.327663\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.913725 0.478237 0.841812 Mg\n0.511162 0.514232 0.741737 H\n0.954691 0.942280 0.771272 H\n0.502235 0.489311 0.249766 H\n0.989692 0.975350 0.257376 H\n0.510628 0.872391 0.956005 C\n0.879298 0.232489 0.554967 C\n0.568202 0.259861 0.058636 C\n0.080852 0.757232 0.445773 C\n0.599985 0.759878 0.813735 S\n0.046992 0.248332 0.693743 S\n0.439215 0.252619 0.209246 S\n0.931242 0.733852 0.302335 S\n0.675081 0.580399 0.765410 O\n0.109632 0.101951 0.715908 O\n0.365909 0.408052 0.213804 O\n0.845979 0.887234 0.284770 O\n0.894866 0.836905 0.811540 O\n0.261823 0.380264 0.675215 O\n0.205162 0.135681 0.208361 O\n0.697771 0.615632 0.318521 O\n0.466933 0.810510 0.719368 O\n0.851529 0.276291 0.775241 O\n0.643770 0.239834 0.282314 O\n0.126757 0.721095 0.222909 O\n0.263949 0.837077 0.983930 F\n0.792680 0.358714 0.531402 F\n0.724972 0.164971 0.054795 F\n0.183058 0.638057 0.471180 F\n0.216766 0.535852 0.910052 F\n0.681634 0.109074 0.559332 F\n0.710175 0.404651 0.024507 F\n0.266857 0.887306 0.440087 F\n0.630072 0.828196 0.046423 F\n0.047978 0.219531 0.472482 F\n0.379358 0.220491 0.985399 F\n0.904372 0.764737 0.525092 F\n",
"nsites": 37,
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"elements": [
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],
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"density": 1.8613657577009608,
"density_atomic": 0.06640078137291247,
"volume": 557.222358456971,
"volume_molar": 9.069382370937989,
"formula_full": "Mg1 H4 C4 S4 O12 F12",
"formula_reduced": "MgH4C4S4(OF)12",
"formula_anonymous": "AB4C4D4E12F12",
"energy": -212.27780704,
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"updated_at": "2021-11-28T01:35:27.903000Z",
"spacegroup": 1
},
{
"id": "mp-534782",
"created_at": "2022-09-04T14:41:27.621490Z",
"structure_string": "Ca18 Nd2 Si3 P9 O48 F3\n1.0\n13.896482 0.000000 0.000000\n0.000000 9.537998 0.000000\n0.000000 4.762760 8.306908\nCa Nd Si P O F\n18 2 3 9 48 3\ndirect\n0.249941 0.002395 0.754307 Ca\n0.750059 0.002395 0.754307 Ca\n0.250440 0.242325 0.000671 Ca\n0.749560 0.242325 0.000671 Ca\n0.375136 0.660490 0.675134 Ca\n0.875744 0.666156 0.669894 Ca\n0.124256 0.666156 0.669894 Ca\n0.624864 0.660490 0.675134 Ca\n0.500000 0.276992 0.726738 Ca\n0.250276 0.755133 0.245711 Ca\n0.749724 0.755133 0.245711 Ca\n0.122131 0.326408 0.332150 Ca\n0.624467 0.330116 0.332805 Ca\n0.877869 0.326408 0.332150 Ca\n0.375533 0.330116 0.332805 Ca\n0.500000 0.715388 0.005578 Ca\n0.000000 0.004877 0.259625 Ca\n0.500000 0.014147 0.271789 Ca\n0.000000 0.240669 0.752965 Nd\n0.000000 0.749628 0.002018 Nd\n0.000000 0.393162 0.971206 Si\n0.500000 0.380953 0.974595 Si\n0.000000 0.975149 0.635441 Si\n0.500000 0.972220 0.646263 P\n0.251759 0.376698 0.592908 P\n0.748241 0.376698 0.592908 P\n0.000000 0.636173 0.389529 P\n0.500000 0.648408 0.379580 P\n0.249982 0.026228 0.374711 P\n0.750018 0.026228 0.374711 P\n0.251234 0.596654 0.029949 P\n0.748766 0.596654 0.029949 P\n0.907706 0.919556 0.761618 O\n0.411069 0.919676 0.759547 O\n0.092294 0.919556 0.761618 O\n0.588931 0.919676 0.759547 O\n0.251137 0.667070 0.845425 O\n0.748863 0.667070 0.845425 O\n0.000000 0.593678 0.873992 O\n0.500000 0.581742 0.870243 O\n0.093288 0.336469 0.904171 O\n0.593210 0.317896 0.914996 O\n0.906712 0.336469 0.904171 O\n0.406790 0.317896 0.914996 O\n0.000000 0.873015 0.539576 O\n0.500000 0.877107 0.551602 O\n0.252279 0.495318 0.658464 O\n0.747721 0.495318 0.658464 O\n0.251141 0.841154 0.490200 O\n0.748859 0.841154 0.490200 O\n0.000000 0.535412 0.577930 O\n0.500000 0.556687 0.568451 O\n0.341749 0.265990 0.644516 O\n0.837260 0.262144 0.656946 O\n0.658251 0.265990 0.644516 O\n0.162740 0.262144 0.656946 O\n0.910189 0.746976 0.332836 O\n0.411283 0.762067 0.317646 O\n0.089811 0.746976 0.332836 O\n0.588717 0.762067 0.317646 O\n0.247687 0.468607 0.405351 O\n0.752313 0.468607 0.405351 O\n0.000000 0.172060 0.518656 O\n0.500000 0.156141 0.524288 O\n0.000000 0.522834 0.316078 O\n0.500000 0.523099 0.320898 O\n0.248532 0.120172 0.469718 O\n0.751468 0.120172 0.469718 O\n0.340405 0.652754 0.086546 O\n0.838645 0.655613 0.084021 O\n0.161355 0.655613 0.084021 O\n0.659595 0.652754 0.086546 O\n0.750281 0.408649 0.122274 O\n0.249719 0.408649 0.122274 O\n0.000000 0.317995 0.165861 O\n0.500000 0.317586 0.169072 O\n0.161225 0.079961 0.261475 O\n0.659572 0.083174 0.265084 O\n0.340428 0.083174 0.265084 O\n0.838775 0.079961 0.261475 O\n0.251439 0.996617 0.000509 F\n0.748561 0.996617 0.000509 F\n0.000000 0.999942 0.008863 F\n",
"nsites": 83,
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"elements": [
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"Nd",
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"P",
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"F"
],
"chemical_system": "Ca-F-Nd-O-P-Si",
"density": 3.3147482024659185,
"density_atomic": 0.075383551716003,
"volume": 1101.035943659048,
"volume_molar": 7.988666788595441,
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{
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"elements": [
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],
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"density_atomic": 0.10968280988853732,
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"formula_full": "Zn3 Cr1 H80 S8 N8 O56",
"formula_reduced": "Zn3CrH80S8(NO7)8",
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"updated_at": "2021-11-28T01:35:32.160000Z",
"spacegroup": 2
},
{
"id": "mp-1234053",
"created_at": "2022-09-04T14:41:25.067674Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.161478 0.061976 -4.560640\n0.004231 12.908353 -0.165630\n0.302901 -0.176314 14.042970\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.276667 0.820902 0.001865 K\n0.780806 0.359505 0.485431 K\n0.734011 0.170075 0.010011 K\n0.248011 0.689026 0.483240 K\n0.367938 0.166800 0.530455 Mg\n0.475817 0.921279 0.758864 Zn\n0.540345 0.435854 0.769142 Zn\n0.511589 0.064273 0.239621 Zn\n0.476160 0.577321 0.238580 Zn\n0.832747 0.266608 0.817020 H\n0.170787 0.764895 0.702194 H\n0.179746 0.733411 0.199839 H\n0.727342 0.238063 0.262952 H\n0.988459 0.343389 0.936017 H\n0.021348 0.840476 0.584852 H\n0.027377 0.660841 0.074780 H\n0.924828 0.178599 0.390350 H\n0.937085 0.167218 0.709666 H\n0.080588 0.636229 0.782506 H\n0.063073 0.854287 0.273954 H\n0.922903 0.349887 0.220585 H\n0.806608 0.093970 0.738116 H\n0.364791 0.650116 0.844368 H\n0.343992 0.859970 0.331057 H\n0.634346 0.371624 0.138122 H\n0.356255 0.433621 0.552609 Br\n0.720681 0.883894 0.974892 Br\n0.711645 0.613592 0.458754 Br\n0.279479 0.086347 0.018105 Br\n0.250500 0.391581 0.802506 Br\n0.707431 0.902016 0.684502 Br\n0.724355 0.601288 0.176453 Br\n0.231304 0.077111 0.286467 Br\n0.274904 0.090045 0.714329 Br\n0.741080 0.603383 0.852566 Br\n0.740499 0.900262 0.322445 Br\n0.269443 0.409241 0.174165 Br\n0.188531 0.810556 0.650919 O\n0.817587 0.317107 0.866712 O\n0.733545 0.194925 0.323323 O\n0.196048 0.688673 0.145155 O\n0.208611 0.689098 0.810701 O\n0.793447 0.165279 0.709832 O\n0.758091 0.314935 0.171644 O\n0.211051 0.810347 0.305847 O\n",
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],
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},
{
"id": "mp-1201966",
"created_at": "2022-09-04T14:41:27.521459Z",
"structure_string": "Zn6 P8 H40 C8 N4 O24\n1.0\n0.000000 -8.726508 0.000000\n-8.112121 -4.363254 0.000000\n-1.971249 -4.363254 -15.070465\nZn P H C N O\n6 8 40 8 4 24\ndirect\n0.127528 0.750000 0.250000 Zn\n0.872472 0.250000 0.750000 Zn\n0.729002 0.247067 0.024234 Zn\n0.000304 0.252933 0.475766 Zn\n0.270998 0.752933 0.975766 Zn\n0.999696 0.747067 0.524234 Zn\n0.895722 0.860933 0.097605 P\n0.854261 0.639067 0.402395 P\n0.104278 0.139067 0.902395 P\n0.145739 0.360933 0.597605 P\n0.509917 0.558388 0.135395 P\n0.203700 0.941612 0.364605 P\n0.490083 0.441612 0.864605 P\n0.796300 0.058388 0.635395 P\n0.814476 0.757296 0.147145 H\n0.718917 0.742704 0.352855 H\n0.185524 0.242704 0.852855 H\n0.281083 0.257296 0.647145 H\n0.606620 0.626027 0.158343 H\n0.390989 0.873973 0.341657 H\n0.393380 0.373973 0.841657 H\n0.609011 0.126027 0.658343 H\n0.339949 0.304323 0.415494 H\n0.059767 0.195677 0.084506 H\n0.660051 0.695677 0.584506 H\n0.940233 0.804323 0.915494 H\n0.385326 0.401008 0.311678 H\n0.098012 0.098992 0.188322 H\n0.614674 0.598992 0.688322 H\n0.901988 0.901008 0.811678 H\n0.624029 0.062663 0.386923 H\n0.073614 0.437337 0.113077 H\n0.375971 0.937337 0.613077 H\n0.926386 0.562663 0.886923 H\n0.484534 0.107508 0.310429 H\n0.902471 0.392492 0.189571 H\n0.515466 0.892492 0.689571 H\n0.097529 0.607508 0.810429 H\n0.663381 0.165884 0.276818 H\n0.106083 0.334116 0.223182 H\n0.336619 0.834116 0.723182 H\n0.893917 0.665884 0.776818 H\n0.630044 0.409487 0.341536 H\n0.381066 0.090513 0.158464 H\n0.369956 0.590513 0.658464 H\n0.618934 0.909487 0.841536 H\n0.436173 0.500060 0.423923 H\n0.360156 0.999940 0.076077 H\n0.563827 0.499940 0.576077 H\n0.639844 0.000060 0.923923 H\n0.605080 0.294689 0.448550 H\n0.348319 0.205311 0.051450 H\n0.394920 0.705311 0.551450 H\n0.651681 0.794689 0.948550 H\n0.562090 0.151216 0.332432 C\n0.045738 0.348784 0.167568 C\n0.437910 0.848784 0.667568 C\n0.954262 0.651216 0.832432 C\n0.534419 0.384831 0.397064 C\n0.316314 0.115169 0.102936 C\n0.465581 0.615169 0.602936 C\n0.683686 0.884831 0.897064 C\n0.441385 0.315295 0.364360 N\n0.121041 0.184705 0.135640 N\n0.558615 0.684705 0.635640 N\n0.878959 0.815295 0.864360 N\n0.027977 0.765650 0.019044 O\n0.812671 0.734350 0.480956 O\n0.972023 0.234350 0.980956 O\n0.187329 0.265650 0.519044 O\n0.743889 0.022523 0.067703 O\n0.834115 0.477477 0.432297 O\n0.256111 0.977477 0.932297 O\n0.165885 0.522523 0.567703 O\n0.989680 0.885566 0.158127 O\n0.033373 0.614434 0.341873 O\n0.010320 0.114434 0.841873 O\n0.966627 0.385566 0.658127 O\n0.640009 0.377603 0.123117 O\n0.140728 0.122397 0.376883 O\n0.359991 0.622397 0.876883 O\n0.859272 0.877603 0.623117 O\n0.442853 0.671882 0.052731 O\n0.167465 0.828118 0.447269 O\n0.557147 0.328118 0.947269 O\n0.832535 0.171882 0.552731 O\n0.359998 0.563510 0.216543 O\n0.140052 0.936490 0.283457 O\n0.640002 0.436490 0.783457 O\n0.859948 0.063510 0.716543 O\n",
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"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.8937238777173897,
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"volume": 1066.8455838455566,
"volume_molar": 7.138549194558138,
"formula_full": "Zn6 P8 H40 C8 N4 O24",
"formula_reduced": "Zn3P4H20C4(NO6)2",
"formula_anonymous": "A2B3C4D4E12F20",
"energy": -516.16500621,
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"updated_at": "2021-11-28T01:35:14.653000Z",
"spacegroup": 15
},
{
"id": "mp-1221829",
"created_at": "2022-09-04T14:41:30.978011Z",
"structure_string": "Na22 Ca1 Fe6 P12 O48 F6\n1.0\n6.951342 -12.040077 0.000000\n6.951342 12.040077 0.000000\n0.000000 0.000000 6.918483\nNa Ca Fe P O F\n22 1 6 12 48 6\ndirect\n0.059972 0.250870 0.271816 Na\n0.749130 0.809102 0.271816 Na\n0.190898 0.940028 0.271816 Na\n0.938007 0.748521 0.728832 Na\n0.251479 0.189486 0.728832 Na\n0.810514 0.061993 0.728832 Na\n0.333333 0.666667 0.973772 Na\n0.666667 0.333333 0.037720 Na\n0.000000 0.000000 0.500163 Na\n0.871318 0.289883 0.983949 Na\n0.710117 0.581435 0.983949 Na\n0.418565 0.128682 0.983949 Na\n0.126580 0.709162 0.014833 Na\n0.290838 0.417418 0.014833 Na\n0.582582 0.873420 0.014833 Na\n0.333333 0.666667 0.510401 Na\n0.391486 0.897975 0.769279 Na\n0.102025 0.493512 0.769279 Na\n0.506488 0.608514 0.769279 Na\n0.611001 0.109821 0.234846 Na\n0.890179 0.501180 0.234846 Na\n0.498820 0.388999 0.234846 Na\n0.000000 0.000000 0.999467 Ca\n0.584034 0.875754 0.513854 Fe\n0.124246 0.708280 0.513854 Fe\n0.291720 0.415966 0.513854 Fe\n0.421659 0.130510 0.485873 Fe\n0.869490 0.291149 0.485873 Fe\n0.708851 0.578341 0.485873 Fe\n0.806388 0.058908 0.241150 P\n0.941092 0.747480 0.241150 P\n0.252520 0.193612 0.241150 P\n0.194540 0.941801 0.758636 P\n0.058199 0.252738 0.758636 P\n0.747262 0.805460 0.758636 P\n0.626252 0.117027 0.719479 P\n0.882973 0.509225 0.719479 P\n0.490775 0.373748 0.719479 P\n0.373332 0.882549 0.280032 P\n0.117451 0.490783 0.280032 P\n0.509217 0.626668 0.280032 P\n0.870717 0.994888 0.236050 O\n0.005112 0.875829 0.236050 O\n0.124171 0.129283 0.236050 O\n0.129214 0.004810 0.764645 O\n0.995190 0.124403 0.764645 O\n0.875597 0.870786 0.764645 O\n0.865380 0.151638 0.399628 O\n0.848362 0.713741 0.399628 O\n0.286259 0.134620 0.399628 O\n0.135033 0.848655 0.600209 O\n0.151345 0.286378 0.600209 O\n0.713622 0.864967 0.600209 O\n0.554319 0.120034 0.550368 O\n0.879966 0.434285 0.550368 O\n0.565715 0.445681 0.550368 O\n0.442229 0.873229 0.450269 O\n0.126771 0.569001 0.450269 O\n0.430999 0.557771 0.450269 O\n0.804331 0.108153 0.046079 O\n0.891847 0.696178 0.046079 O\n0.303822 0.195669 0.046079 O\n0.196690 0.891522 0.952888 O\n0.108478 0.305168 0.952888 O\n0.694832 0.803310 0.952888 O\n0.587666 0.138331 0.914145 O\n0.861669 0.449335 0.914145 O\n0.550665 0.412334 0.914145 O\n0.411708 0.859837 0.085924 O\n0.140163 0.551871 0.085924 O\n0.448129 0.588292 0.085924 O\n0.614449 0.997598 0.718113 O\n0.002402 0.616852 0.718113 O\n0.383148 0.385551 0.718113 O\n0.385278 0.000622 0.283431 O\n0.999378 0.384655 0.283431 O\n0.615345 0.614722 0.283431 O\n0.750557 0.204674 0.683955 O\n0.795326 0.545883 0.683955 O\n0.454117 0.249443 0.683955 O\n0.249741 0.791842 0.317562 O\n0.208158 0.457899 0.317562 O\n0.542101 0.750259 0.317562 O\n0.680369 0.981979 0.304924 O\n0.018021 0.698390 0.304924 O\n0.301610 0.319631 0.304924 O\n0.319747 0.018962 0.694049 O\n0.981038 0.300785 0.694049 O\n0.699215 0.680253 0.694049 O\n0.483175 0.764782 0.728181 F\n0.235218 0.718393 0.728181 F\n0.281607 0.516825 0.728181 F\n0.510428 0.229710 0.264461 F\n0.770290 0.280718 0.264461 F\n0.719282 0.489572 0.264461 F\n",
"nsites": 95,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "Ca-F-Fe-Na-O-P",
"density": 3.0606991374350003,
"density_atomic": 0.08203228541987627,
"volume": 1158.080620498983,
"volume_molar": 7.34118369270844,
"formula_full": "Na22 Ca1 Fe6 P12 O48 F6",
"formula_reduced": "Na22CaFe6P12(O8F)6",
"formula_anonymous": "AB6C6D12E22F48",
"energy": -641.69072313,
"energy_per_atom": -6.754639190842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -592.40672313,
"band_gap": 2.4256,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.9972245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.128000Z",
"spacegroup": 143
}
]
}