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{
"id": "mp-1195904",
"created_at": "2022-09-04T14:44:55.551989Z",
"structure_string": "Al2 Zn2 B10 H42 C12 N10 O20\n1.0\n3.840842 8.430611 0.000000\n-3.840842 8.430611 0.000000\n0.000000 6.310486 13.752245\nAl Zn B H C N O\n2 2 10 42 12 10 20\ndirect\n0.584728 0.619711 0.038337 Al\n0.619711 0.584728 0.538337 Al\n0.851373 0.938674 0.726127 Zn\n0.938674 0.851373 0.226127 Zn\n0.448957 0.525518 0.927935 B\n0.525518 0.448957 0.427935 B\n0.492022 0.507685 0.761689 B\n0.507685 0.492022 0.261689 B\n0.313689 0.386085 0.900095 B\n0.386085 0.313689 0.400095 B\n0.030219 0.369563 0.974109 B\n0.369563 0.030219 0.474109 B\n0.365030 0.063549 0.975335 B\n0.063549 0.365030 0.475335 B\n0.019097 0.915889 0.933905 H\n0.915889 0.019097 0.433905 H\n0.803435 0.139066 0.893455 H\n0.139066 0.803435 0.393455 H\n0.083139 0.122716 0.785472 H\n0.122716 0.083139 0.285472 H\n0.198815 0.887041 0.767850 H\n0.887041 0.198815 0.267850 H\n0.402006 0.081755 0.772474 H\n0.081755 0.402006 0.272474 H\n0.373184 0.160758 0.648403 H\n0.160758 0.373184 0.148403 H\n0.690242 0.857865 0.606968 H\n0.857865 0.690242 0.106968 H\n0.541183 0.800052 0.700529 H\n0.800052 0.541183 0.200529 H\n0.905180 0.497911 0.686349 H\n0.497911 0.905180 0.186349 H\n0.027331 0.470126 0.766038 H\n0.470126 0.027331 0.266038 H\n0.202478 0.484554 0.594686 H\n0.484554 0.202478 0.094686 H\n0.987883 0.705961 0.557871 H\n0.705961 0.987883 0.057871 H\n0.728511 0.946623 0.906802 H\n0.946623 0.728511 0.406802 H\n0.958141 0.743310 0.892361 H\n0.743310 0.958141 0.392361 H\n0.050060 0.098872 0.631966 H\n0.098872 0.050060 0.131966 H\n0.843779 0.250497 0.696502 H\n0.250497 0.843779 0.196502 H\n0.510676 0.266202 0.710559 H\n0.266202 0.510676 0.210559 H\n0.610435 0.204578 0.602700 H\n0.204578 0.610435 0.102700 H\n0.151243 0.797037 0.579841 H\n0.797037 0.151243 0.079841 H\n0.209219 0.641639 0.682710 H\n0.641639 0.209219 0.182710 H\n0.711311 0.711266 0.813768 H\n0.711266 0.711311 0.313768 H\n0.933263 0.995681 0.875871 C\n0.995681 0.933263 0.375871 C\n0.056265 0.027058 0.779951 C\n0.027058 0.056265 0.279951 C\n0.479608 0.073819 0.696682 C\n0.073819 0.479608 0.196682 C\n0.617597 0.863408 0.683578 C\n0.863408 0.617597 0.183578 C\n0.943735 0.569326 0.707133 C\n0.569326 0.943735 0.207133 C\n0.065877 0.618237 0.618982 C\n0.618237 0.065877 0.118982 C\n0.867965 0.892440 0.868330 N\n0.892440 0.867965 0.368330 N\n0.958697 0.105727 0.698488 N\n0.105727 0.958697 0.198488 N\n0.590297 0.150279 0.675710 N\n0.150279 0.590297 0.175710 N\n0.101419 0.733468 0.641806 N\n0.733468 0.101419 0.141806 N\n0.767406 0.747293 0.743868 N\n0.747293 0.767406 0.243868 N\n0.476729 0.573364 0.990727 O\n0.573364 0.476729 0.490727 O\n0.533721 0.542321 0.828232 O\n0.542321 0.533721 0.328232 O\n0.569597 0.531843 0.666238 O\n0.531843 0.569597 0.166238 O\n0.335453 0.462754 0.959784 O\n0.462754 0.335453 0.459784 O\n0.376362 0.445756 0.794127 O\n0.445756 0.376362 0.294127 O\n0.105982 0.470221 0.917751 O\n0.470221 0.105982 0.417751 O\n0.436048 0.170149 0.924956 O\n0.170149 0.436048 0.424956 O\n0.837102 0.458032 0.003143 O\n0.458032 0.837102 0.503143 O\n0.160317 0.164190 0.001928 O\n0.164190 0.160317 0.501928 O\n0.487934 0.867088 0.999939 O\n0.867088 0.487934 0.499939 O\n",
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],
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"density": 1.7515165392921934,
"density_atomic": 0.11003655530666784,
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"volume_molar": 5.4728546738095485,
"formula_full": "Al2 Zn2 B10 H42 C12 N10 O20",
"formula_reduced": "AlZnB5H21C6(NO2)5",
"formula_anonymous": "ABC5D5E6F10G21",
"energy": -626.14312936,
"energy_per_atom": -6.389215605714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -608.79312936,
"band_gap": 4.6496,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.727000Z",
"spacegroup": 9
},
{
"id": "mp-1195007",
"created_at": "2022-09-04T14:44:28.099220Z",
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"elements": [
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],
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"density_atomic": 0.10352011691638087,
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"volume_molar": 5.817362788398344,
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"formula_full": "Rb8 Na4 Mn4 H24 C20 N22 O12",
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{
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{
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"structure_string": "Zn2 Cr2 H56 C12 N24 Cl10 O16\n1.0\n10.737672 0.000000 0.000000\n-3.512817 10.431430 0.000000\n-2.703693 -3.737585 12.591787\nZn Cr H C N Cl O\n2 2 56 12 24 10 16\ndirect\n0.406524 0.698142 0.669578 Zn\n0.593476 0.301858 0.330422 Zn\n0.960059 0.957298 0.237903 Cr\n0.039941 0.042702 0.762097 Cr\n0.869481 0.290861 0.164160 H\n0.130519 0.709139 0.835840 H\n0.022540 0.393196 0.145668 H\n0.977460 0.606804 0.854332 H\n0.217478 0.323534 0.182103 H\n0.782522 0.676466 0.817897 H\n0.179084 0.156980 0.186808 H\n0.820916 0.843020 0.813192 H\n0.523624 0.833651 0.349921 H\n0.476376 0.166349 0.650079 H\n0.619592 0.002280 0.366023 H\n0.380408 0.997720 0.633977 H\n0.756497 0.713595 0.250232 H\n0.243503 0.286405 0.749768 H\n0.598287 0.667701 0.275473 H\n0.401713 0.332299 0.724527 H\n0.671955 0.617081 0.957677 H\n0.328045 0.382919 0.042323 H\n0.549408 0.683629 0.914897 H\n0.450592 0.316371 0.085103 H\n0.730881 0.001334 0.103642 H\n0.269119 0.998666 0.896358 H\n0.582639 0.901992 0.998078 H\n0.417361 0.098008 0.001922 H\n0.958380 0.726095 0.081684 H\n0.041620 0.273905 0.918316 H\n0.089434 0.662010 0.075505 H\n0.910566 0.337990 0.924495 H\n0.315955 0.816152 0.124740 H\n0.684045 0.183848 0.875260 H\n0.352991 0.977821 0.202096 H\n0.647009 0.022179 0.797904 H\n0.093045 0.606557 0.376228 H\n0.906955 0.393443 0.623772 H\n0.937856 0.575392 0.279655 H\n0.062144 0.424608 0.720345 H\n0.270804 0.823991 0.402818 H\n0.729196 0.176009 0.597182 H\n0.214550 0.955877 0.392929 H\n0.785450 0.044123 0.607071 H\n0.329791 0.259715 0.456340 H\n0.670209 0.740285 0.543660 H\n0.274005 0.381282 0.518032 H\n0.725995 0.618718 0.481968 H\n0.030093 0.332493 0.468374 H\n0.969907 0.667507 0.531626 H\n0.920850 0.167959 0.394464 H\n0.079150 0.832041 0.605536 H\n0.377243 0.625042 0.374111 H\n0.622757 0.374958 0.625889 H\n0.313829 0.631830 0.261069 H\n0.686171 0.368170 0.738931 H\n0.730197 0.407299 0.153241 H\n0.269803 0.592701 0.846759 H\n0.776898 0.494951 0.079130 H\n0.223102 0.505049 0.920870 H\n0.017783 0.215462 0.175996 C\n0.982217 0.784538 0.824004 C\n0.702407 0.870431 0.305580 C\n0.297593 0.129569 0.694420 C\n0.712919 0.808817 0.043322 C\n0.287081 0.191183 0.956678 C\n0.150658 0.865481 0.136994 C\n0.849342 0.134519 0.863006 C\n0.064421 0.769945 0.337663 C\n0.935579 0.230055 0.662337 C\n0.123695 0.201752 0.422973 C\n0.876305 0.798248 0.577027 C\n0.970006 0.312885 0.167730 N\n0.029994 0.687115 0.832270 N\n0.148508 0.234694 0.181051 N\n0.851492 0.765306 0.818949 N\n0.610243 0.905163 0.346132 N\n0.389757 0.094837 0.653868 N\n0.678822 0.740533 0.266557 N\n0.321178 0.259467 0.733443 N\n0.635608 0.692530 0.968569 N\n0.364392 0.307470 0.031431 N\n0.668098 0.910010 0.052315 N\n0.331902 0.089990 0.947685 N\n0.059228 0.741871 0.089153 N\n0.940772 0.258129 0.910847 N\n0.285027 0.893335 0.145173 N\n0.714973 0.106665 0.854827 N\n0.031036 0.639750 0.330599 N\n0.968964 0.360250 0.669401 N\n0.192490 0.857718 0.389073 N\n0.807510 0.142282 0.610927 N\n0.252671 0.286155 0.474808 N\n0.747329 0.713845 0.525192 N\n0.017267 0.237775 0.430228 N\n0.982733 0.762225 0.569772 N\n0.783396 0.468795 0.907889 Cl\n0.216604 0.531205 0.092111 Cl\n0.192946 0.577528 0.554501 Cl\n0.807054 0.422472 0.445499 Cl\n0.516482 0.554211 0.691222 Cl\n0.483518 0.445789 0.308778 Cl\n0.523967 0.859246 0.602880 Cl\n0.476033 0.140754 0.397120 Cl\n0.389916 0.804419 0.833672 Cl\n0.610084 0.195581 0.166328 Cl\n0.933465 0.104252 0.180004 O\n0.066535 0.895748 0.819996 O\n0.810356 0.964763 0.304062 O\n0.189644 0.035237 0.695938 O\n0.826199 0.817654 0.104572 O\n0.173801 0.182346 0.895428 O\n0.115211 0.962981 0.173356 O\n0.884789 0.037019 0.826644 O\n0.968610 0.805953 0.294720 O\n0.031390 0.194047 0.705280 O\n0.106149 0.084379 0.367528 O\n0.893851 0.915621 0.632472 O\n0.355682 0.686243 0.336333 O\n0.644318 0.313757 0.663667 O\n0.785662 0.497922 0.154319 O\n0.214338 0.502078 0.845681 O\n",
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},
{
"id": "mp-1223701",
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"structure_string": "K1 Rb1 Mn2 Ga4 P6 H8 O28\n1.0\n6.530511 5.177933 -2.167640\n6.530511 -5.177933 -2.167640\n-0.004582 0.000000 -8.980993\nK Rb Mn Ga P H O\n1 1 2 4 6 8 28\ndirect\n0.360376 0.639624 0.250000 K\n0.639363 0.360637 0.750000 Rb\n0.717448 0.282552 0.250000 Mn\n0.282451 0.717549 0.750000 Mn\n0.754911 0.904034 0.071531 Ga\n0.095966 0.245089 0.428469 Ga\n0.245181 0.095799 0.928705 Ga\n0.904201 0.754819 0.571295 Ga\n0.000400 0.999600 0.750000 P\n0.000556 0.999444 0.250000 P\n0.836493 0.583249 0.324588 P\n0.416751 0.163507 0.175412 P\n0.162588 0.417045 0.675194 P\n0.582955 0.837412 0.824806 P\n0.466535 0.219535 0.503549 H\n0.780465 0.533465 0.996451 H\n0.533205 0.780155 0.495894 H\n0.219845 0.466795 0.004106 H\n0.620589 0.077979 0.548575 H\n0.922021 0.379411 0.951425 H\n0.379224 0.921557 0.451108 H\n0.078443 0.620776 0.048892 H\n0.774269 0.680206 0.460961 O\n0.319794 0.225731 0.039039 O\n0.225444 0.320385 0.538609 O\n0.679615 0.774556 0.961391 O\n0.700035 0.502139 0.323150 O\n0.497861 0.299965 0.176850 O\n0.298062 0.499376 0.676273 O\n0.500624 0.701938 0.823727 O\n0.587447 0.192667 0.492014 O\n0.807333 0.412553 0.007986 O\n0.412387 0.806364 0.506549 O\n0.193636 0.587613 0.993451 O\n0.005486 0.461591 0.338860 O\n0.538409 0.994514 0.161140 O\n0.993164 0.538001 0.661361 O\n0.461999 0.006836 0.838639 O\n0.849778 0.031504 0.884069 O\n0.968496 0.150222 0.615931 O\n0.151643 0.967026 0.116230 O\n0.032974 0.848357 0.383770 O\n0.881076 0.702880 0.163982 O\n0.297120 0.118924 0.336018 O\n0.118962 0.296970 0.835809 O\n0.703030 0.881038 0.664191 O\n0.024801 0.834173 0.696847 O\n0.165827 0.975199 0.803153 O\n0.975737 0.164978 0.303191 O\n0.835022 0.024263 0.196809 O\n",
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},
{
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"elements": [
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],
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"volume_molar": 7.855916334747347,
"formula_full": "Ag4 H16 C4 S4 N10 Cl2 O6",
"formula_reduced": "Ag2H8C2S2N5ClO3",
"formula_anonymous": "AB2C2D2E3F5G8",
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"updated_at": "2021-11-28T01:35:23.693000Z",
"spacegroup": 2
},
{
"id": "mp-1197223",
"created_at": "2022-09-04T14:42:20.083955Z",
"structure_string": "Na4 Zn1 P4 H16 C2 N2 O16\n1.0\n5.627543 0.000000 0.000000\n-0.439756 6.196575 0.000000\n-0.562357 -0.529117 12.507214\nNa Zn P H C N O\n4 1 4 16 2 2 16\ndirect\n0.482222 0.907658 0.686319 Na\n0.517778 0.092342 0.313681 Na\n0.887794 0.903530 0.883591 Na\n0.112206 0.096470 0.116409 Na\n0.500000 0.500000 0.500000 Zn\n0.637913 0.395987 0.750598 P\n0.362087 0.604013 0.249402 P\n0.989505 0.698437 0.635378 P\n0.010495 0.301563 0.364622 P\n0.000056 0.110536 0.676433 H\n0.999944 0.889464 0.323567 H\n0.190411 0.285028 0.621879 H\n0.809589 0.714972 0.378121 H\n0.909419 0.252035 0.566414 H\n0.090581 0.747965 0.433586 H\n0.351468 0.646867 0.900995 H\n0.648532 0.353133 0.099005 H\n0.280323 0.688342 0.021148 H\n0.719677 0.311658 0.978852 H\n0.191561 0.335636 0.948290 H\n0.808439 0.664364 0.051710 H\n0.351126 0.164361 0.900883 H\n0.648874 0.835639 0.099117 H\n0.071704 0.460954 0.777996 H\n0.928296 0.539046 0.222004 H\n0.946755 0.445604 0.707790 C\n0.053245 0.554396 0.292210 C\n0.010893 0.260912 0.638810 N\n0.989107 0.739088 0.361190 N\n0.500987 0.321308 0.642538 O\n0.499013 0.678692 0.357462 O\n0.566612 0.608316 0.801559 O\n0.433388 0.391684 0.198441 O\n0.631489 0.204217 0.826021 O\n0.368511 0.795783 0.173979 O\n0.753293 0.733340 0.572601 O\n0.246707 0.266660 0.427399 O\n0.049299 0.877548 0.722713 O\n0.950701 0.122452 0.277287 O\n0.202282 0.680898 0.562757 O\n0.797718 0.319102 0.437243 O\n0.214960 0.641776 0.948859 O\n0.785040 0.358224 0.051141 O\n0.207168 0.177624 0.942573 O\n0.792832 0.822376 0.057427 O\n",
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"elements": [
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],
"chemical_system": "C-H-N-Na-O-P-Zn",
"density": 2.3050026179839556,
"density_atomic": 0.10317664466396682,
"volume": 436.14521626051385,
"volume_molar": 5.836728631381012,
"formula_full": "Na4 Zn1 P4 H16 C2 N2 O16",
"formula_reduced": "Na4ZnP4H16C2(NO8)2",
"formula_anonymous": "AB2C2D4E4F16G16",
"energy": -267.63307427,
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"updated_at": "2021-11-28T01:35:47.596000Z",
"spacegroup": 2
},
{
"id": "mp-561052",
"created_at": "2022-09-04T14:42:15.516934Z",
"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n-5.497234 0.000000 0.000000\n-0.002657 -7.210024 0.000000\n1.245490 2.301322 14.772664\nBa Na Ca Ti Si S O\n4 2 1 3 4 2 26\ndirect\n0.416179 0.169468 0.617473 Ba\n0.932294 0.706787 0.704955 Ba\n0.002606 0.994401 0.018150 Ba\n0.482479 0.457452 0.930402 Ba\n0.709112 0.578522 0.318152 Na\n0.208217 0.315742 0.318086 Na\n0.210605 0.857425 0.317630 Ca\n0.391082 0.644048 0.519268 Ti\n0.710249 0.095316 0.318299 Ti\n0.026790 0.520378 0.116318 Ti\n0.531292 0.804346 0.126613 Si\n0.887308 0.358320 0.508241 Si\n0.531298 0.240441 0.129394 Si\n0.887465 0.923059 0.507355 Si\n0.950076 0.283228 0.793447 S\n0.461404 0.881311 0.841305 S\n0.900309 0.153719 0.549091 O\n0.936710 0.083555 0.753609 O\n0.468425 0.081652 0.880003 O\n0.143865 0.467302 0.553949 O\n0.048808 0.562321 0.230656 O\n0.763820 0.695424 0.078901 O\n0.275175 0.321504 0.084451 O\n0.144472 0.843162 0.553020 O\n0.655992 0.841534 0.553955 O\n0.869962 0.323717 0.399100 O\n0.974034 0.309932 0.894960 O\n0.722989 0.380784 0.763210 O\n0.763807 0.321778 0.083268 O\n0.247694 0.786018 0.872451 O\n0.452639 0.093995 0.390325 O\n0.873449 0.889420 0.398610 O\n0.690357 0.787761 0.872579 O\n0.438248 0.852355 0.739782 O\n0.368325 0.612374 0.404910 O\n0.549326 0.273016 0.238451 O\n0.273290 0.696481 0.080150 O\n0.967717 0.049975 0.246095 O\n0.545936 0.837307 0.235423 O\n0.165371 0.376342 0.762345 O\n0.653073 0.466872 0.554783 O\n0.518550 0.010354 0.086730 O\n",
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],
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"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
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}
]
}