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{
"id": "mp-1096680",
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"structure_string": "Li1 Ca1 Hg2\n1.0\n-6.141254 6.237536 8.802758\n6.141254 -6.237536 8.802758\n6.141254 6.237536 -8.802758\nLi Ca Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Ca\n0.000000 0.225422 0.225422 Hg\n0.000000 0.774578 0.774578 Hg\n",
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"volume": 1348.8041054604537,
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{
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"structure_string": "Co4 Ni4 H48 C16 N16 O24\n1.0\n6.941817 0.000000 0.000000\n0.000000 13.131971 0.000000\n0.000000 0.000000 14.797898\nCo Ni H C N O\n4 4 48 16 16 24\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.503154 0.055469 0.750000 Ni\n0.996846 0.555469 0.750000 Ni\n0.496846 0.944531 0.250000 Ni\n0.003154 0.444531 0.250000 Ni\n0.028673 0.789388 0.525076 H\n0.471327 0.289388 0.974924 H\n0.971327 0.210612 0.025076 H\n0.528673 0.710612 0.474924 H\n0.971327 0.210612 0.474924 H\n0.528673 0.710612 0.025076 H\n0.028673 0.789388 0.974924 H\n0.471327 0.289388 0.525076 H\n0.311254 0.272251 0.750000 H\n0.188746 0.772251 0.750000 H\n0.688746 0.727749 0.250000 H\n0.811254 0.227749 0.250000 H\n0.918110 0.673324 0.419336 H\n0.581890 0.173324 0.080664 H\n0.081890 0.326676 0.919336 H\n0.418110 0.826676 0.580664 H\n0.081890 0.326676 0.580664 H\n0.418110 0.826676 0.919336 H\n0.918110 0.673324 0.080664 H\n0.581890 0.173324 0.419336 H\n0.859639 0.832046 0.583978 H\n0.640361 0.332046 0.916022 H\n0.140361 0.167954 0.083978 H\n0.359639 0.667954 0.416022 H\n0.140361 0.167954 0.416022 H\n0.359639 0.667954 0.083978 H\n0.859639 0.832046 0.916022 H\n0.640361 0.332046 0.583978 H\n0.065151 0.606149 0.468884 H\n0.434849 0.106149 0.031116 H\n0.934849 0.393851 0.968884 H\n0.565151 0.893851 0.531116 H\n0.934849 0.393851 0.531116 H\n0.565151 0.893851 0.968884 H\n0.065151 0.606149 0.031116 H\n0.434849 0.106149 0.468884 H\n0.056075 0.717133 0.302336 H\n0.443925 0.217133 0.197664 H\n0.943925 0.282867 0.802336 H\n0.556075 0.782867 0.697664 H\n0.943925 0.282867 0.697664 H\n0.556075 0.782867 0.802336 H\n0.056075 0.717133 0.197664 H\n0.443925 0.217133 0.302336 H\n0.489086 0.343873 0.750000 H\n0.010914 0.843873 0.750000 H\n0.510914 0.656127 0.250000 H\n0.989086 0.156127 0.250000 H\n0.690168 0.051560 0.658069 C\n0.809832 0.551560 0.841931 C\n0.309832 0.948440 0.158069 C\n0.190168 0.448440 0.341931 C\n0.309832 0.948440 0.341931 C\n0.190168 0.448440 0.158069 C\n0.690168 0.051560 0.841931 C\n0.809832 0.551560 0.658069 C\n0.319617 0.045560 0.657034 C\n0.180383 0.545560 0.842966 C\n0.680383 0.954440 0.157034 C\n0.819617 0.454440 0.342966 C\n0.680383 0.954440 0.342966 C\n0.819617 0.454440 0.157034 C\n0.319617 0.045560 0.842966 C\n0.180383 0.545560 0.657034 C\n0.794198 0.042071 0.596216 N\n0.705802 0.542072 0.903784 N\n0.205802 0.957928 0.096216 N\n0.294198 0.457929 0.403784 N\n0.205802 0.957928 0.403784 N\n0.294198 0.457929 0.096216 N\n0.794198 0.042071 0.903784 N\n0.705802 0.542072 0.596216 N\n0.779749 0.966863 0.406112 N\n0.720251 0.466863 0.093888 N\n0.220251 0.033137 0.906112 N\n0.279749 0.533137 0.593888 N\n0.220251 0.033137 0.593888 N\n0.279749 0.533137 0.906112 N\n0.779749 0.966863 0.093888 N\n0.720251 0.466863 0.406112 N\n0.984332 0.850348 0.558068 O\n0.515668 0.350348 0.941932 O\n0.015668 0.149652 0.058068 O\n0.484332 0.649652 0.441932 O\n0.015668 0.149652 0.441932 O\n0.484332 0.649652 0.058068 O\n0.984332 0.850348 0.941932 O\n0.515668 0.350348 0.558068 O\n0.048315 0.674753 0.444255 O\n0.451685 0.174753 0.055745 O\n0.951685 0.325247 0.944255 O\n0.548315 0.825247 0.555745 O\n0.951685 0.325247 0.555745 O\n0.548315 0.825247 0.944255 O\n0.048315 0.674753 0.055745 O\n0.451685 0.174753 0.444255 O\n0.453153 0.272128 0.750000 O\n0.046847 0.772128 0.750000 O\n0.546847 0.727872 0.250000 O\n0.953153 0.227872 0.250000 O\n0.971473 0.724322 0.250000 O\n0.528527 0.224322 0.250000 O\n0.028527 0.275678 0.750000 O\n0.471473 0.775678 0.750000 O\n",
"nsites": 112,
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"elements": [
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"Ni",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-Ni-O",
"density": 1.6238304014338907,
"density_atomic": 0.08302615341242744,
"volume": 1348.972527290849,
"volume_molar": 7.253305750641459,
"formula_full": "Co4 Ni4 H48 C16 N16 O24",
"formula_reduced": "CoNiH12C4(N2O3)2",
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"energy": -685.27432677,
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"updated_at": "2021-11-28T01:36:30.999000Z",
"spacegroup": 62
},
{
"id": "mp-1096599",
"created_at": "2022-09-04T14:41:15.920361Z",
"structure_string": "Na1 Cd2 In1\n1.0\n-5.977618 6.294192 8.963605\n5.977618 -6.294192 8.963605\n5.977618 6.294192 -8.963605\nNa Cd In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.252715 0.252715 Cd\n0.000000 0.747285 0.747285 Cd\n0.000000 0.500000 0.500000 In\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.446376893027602,
"density_atomic": 0.002965166911795407,
"volume": 1348.9965721956617,
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"formula_full": "Na1 Cd2 In1",
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"spacegroup": 71
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{
"id": "mp-779162",
"created_at": "2022-09-04T14:44:05.512970Z",
"structure_string": "Mg12 N18 O57\n1.0\n7.413411 -12.840404 0.000000\n7.413411 12.840404 0.000000\n0.000000 0.000000 7.086023\nMg N O\n12 18 57\ndirect\n0.522446 0.279292 0.520839 Mg\n0.666667 0.333333 0.161531 Mg\n0.333333 0.666667 0.874803 Mg\n0.756846 0.477554 0.520839 Mg\n0.469861 0.776274 0.514119 Mg\n0.720708 0.243154 0.520839 Mg\n0.861944 0.892622 0.343573 Mg\n0.030678 0.138056 0.343573 Mg\n0.000000 0.000000 0.984270 Mg\n0.306413 0.530139 0.514119 Mg\n0.107378 0.969322 0.343573 Mg\n0.223726 0.693587 0.514119 Mg\n0.512205 0.621243 0.321176 N\n0.442934 0.238453 0.129798 N\n0.578353 0.476537 0.711201 N\n0.378757 0.890962 0.321176 N\n0.523463 0.101815 0.711201 N\n0.795520 0.557066 0.129798 N\n0.540837 0.849444 0.906986 N\n0.761547 0.204480 0.129798 N\n0.898185 0.421647 0.711201 N\n0.825311 0.049624 0.538147 N\n0.109038 0.487795 0.321176 N\n0.789989 0.820185 0.951699 N\n0.030197 0.210011 0.951699 N\n0.950376 0.775687 0.538147 N\n0.308607 0.459163 0.906986 N\n0.224313 0.174689 0.538147 N\n0.179815 0.969803 0.951699 N\n0.150556 0.691393 0.906986 N\n0.360485 0.555265 0.964274 O\n0.440737 0.546858 0.420994 O\n0.575840 0.609217 0.233538 O\n0.360716 0.197248 0.044490 O\n0.546666 0.524639 0.801689 O\n0.455379 0.291360 0.282978 O\n0.535731 0.376152 0.728423 O\n0.655209 0.522786 0.594338 O\n0.477214 0.132423 0.594338 O\n0.390783 0.966622 0.233538 O\n0.522334 0.232089 0.070657 O\n0.475361 0.022027 0.801689 O\n0.709755 0.477666 0.070657 O\n0.666667 0.333333 0.435595 O\n0.333333 0.666667 0.599285 O\n0.836532 0.639284 0.044490 O\n0.453142 0.893879 0.420994 O\n0.444735 0.805221 0.964274 O\n0.623848 0.159579 0.728423 O\n0.835981 0.544621 0.282978 O\n0.840421 0.464269 0.728423 O\n0.767911 0.290245 0.070657 O\n0.708640 0.164019 0.282978 O\n0.558113 0.820902 0.744453 O\n0.513679 0.709759 0.317547 O\n0.611310 0.914137 0.003151 O\n0.867577 0.344791 0.594338 O\n0.802752 0.163468 0.044490 O\n0.977973 0.453334 0.801689 O\n0.765263 0.066113 0.629733 O\n0.033378 0.424160 0.233538 O\n0.106121 0.559263 0.420994 O\n0.719508 0.756427 0.856194 O\n0.895217 0.120713 0.431880 O\n0.820292 0.959765 0.544913 O\n0.773639 0.850122 0.113968 O\n0.194779 0.639515 0.964274 O\n0.036919 0.280492 0.856194 O\n0.976622 0.113542 0.895177 O\n0.886458 0.863080 0.895177 O\n0.076483 0.226361 0.113968 O\n0.196080 0.486321 0.317547 O\n0.879287 0.774504 0.431880 O\n0.000000 0.000000 0.260019 O\n0.139473 0.179708 0.544913 O\n0.262789 0.441887 0.744453 O\n0.933887 0.699151 0.629733 O\n0.302826 0.388690 0.003151 O\n0.136920 0.023378 0.895177 O\n0.040235 0.860527 0.544913 O\n0.225496 0.104783 0.431880 O\n0.300849 0.234737 0.629733 O\n0.149878 0.923517 0.113968 O\n0.085863 0.697174 0.003151 O\n0.243573 0.963081 0.856194 O\n0.179098 0.737211 0.744453 O\n0.290241 0.803920 0.317547 O\n",
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"formula_full": "Mg12 N18 O57",
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{
"id": "mp-558424",
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"structure_string": "Rb8 U4 Cr4 I8 O48\n1.0\n7.450678 0.000000 0.000000\n0.000000 11.542427 0.000000\n0.000000 4.801465 15.688035\nRb U Cr I O\n8 4 4 8 48\ndirect\n0.251475 0.499353 0.444384 Rb\n0.249660 0.747445 0.139646 Rb\n0.748525 0.500647 0.555616 Rb\n0.750340 0.252555 0.860354 Rb\n0.751475 0.500647 0.055616 Rb\n0.749660 0.252555 0.360354 Rb\n0.250340 0.747445 0.639646 Rb\n0.248525 0.499353 0.944384 Rb\n0.487655 0.164466 0.132315 U\n0.987655 0.835534 0.367685 U\n0.012345 0.164466 0.632315 U\n0.512345 0.835534 0.867685 U\n0.738033 0.922684 0.053218 Cr\n0.761967 0.922684 0.553218 Cr\n0.261967 0.077316 0.946782 Cr\n0.238033 0.077316 0.446782 Cr\n0.517509 0.166640 0.606482 I\n0.017509 0.833360 0.893518 I\n0.718098 0.603791 0.776189 I\n0.482491 0.833360 0.393518 I\n0.281902 0.396209 0.223811 I\n0.982491 0.166640 0.106482 I\n0.781902 0.603791 0.276190 I\n0.218098 0.396209 0.723811 I\n0.291670 0.080909 0.049866 O\n0.823818 0.786756 0.838511 O\n0.891789 0.512096 0.217376 O\n0.975258 0.295100 0.011919 O\n0.682475 0.063334 0.062435 O\n0.522705 0.702697 0.782085 O\n0.977295 0.702697 0.282085 O\n0.980824 0.968081 0.274819 O\n0.379386 0.183839 0.881823 O\n0.176182 0.213244 0.161489 O\n0.204793 0.788737 0.834296 O\n0.182475 0.936666 0.437565 O\n0.676182 0.786756 0.338511 O\n0.791670 0.919091 0.450134 O\n0.477295 0.297303 0.217915 O\n0.022705 0.297303 0.717915 O\n0.996409 0.702527 0.461073 O\n0.784922 0.499571 0.382547 O\n0.817525 0.063334 0.562435 O\n0.003591 0.297473 0.538927 O\n0.795207 0.211263 0.165704 O\n0.708330 0.919091 0.950134 O\n0.475258 0.704900 0.488081 O\n0.480824 0.031919 0.225181 O\n0.879386 0.816161 0.618177 O\n0.524742 0.295100 0.511919 O\n0.448553 0.098753 0.421926 O\n0.295207 0.788737 0.334296 O\n0.496409 0.297473 0.038927 O\n0.608211 0.512096 0.717376 O\n0.391789 0.487904 0.282624 O\n0.317525 0.936666 0.937565 O\n0.323818 0.213244 0.661489 O\n0.215078 0.500429 0.617453 O\n0.024742 0.704900 0.988081 O\n0.503591 0.702527 0.961073 O\n0.519176 0.968081 0.774819 O\n0.120614 0.183839 0.381823 O\n0.019176 0.031919 0.725181 O\n0.108211 0.487904 0.782624 O\n0.208330 0.080909 0.549866 O\n0.620614 0.816161 0.118177 O\n0.551447 0.901247 0.578074 O\n0.284922 0.500429 0.117453 O\n0.051447 0.098753 0.921926 O\n0.948553 0.901247 0.078074 O\n0.704793 0.211263 0.665704 O\n0.715078 0.499571 0.882547 O\n",
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],
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"density": 4.464173728719407,
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"volume_molar": 11.284436752454326,
"formula_full": "Rb8 U4 Cr4 I8 O48",
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{
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