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{
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"results": [
{
"id": "mp-1222066",
"created_at": "2022-09-04T14:40:10.505032Z",
"structure_string": "Mg2 Ti8 Mn2 Zn2 Ni2 O24\n1.0\n5.126449 -0.001359 -0.000768\n2.562132 1.474965 4.712228\n2.567035 -16.288636 4.729830\nMg Ti Mn Zn Ni O\n2 8 2 2 2 24\ndirect\n0.532213 0.527457 0.410071 Mg\n0.532222 0.027454 0.910058 Mg\n0.713722 0.350315 0.214445 Ti\n0.713708 0.850315 0.714454 Ti\n0.220782 0.103728 0.463320 Ti\n0.220772 0.603710 0.963302 Ti\n0.784851 0.398499 0.034062 Ti\n0.784798 0.898577 0.534067 Ti\n0.281815 0.146473 0.288126 Ti\n0.281774 0.646495 0.788155 Ti\n0.461586 0.485228 0.590524 Mn\n0.461700 0.985020 0.090423 Mn\n0.040262 0.757840 0.161113 Zn\n0.040321 0.257844 0.661096 Zn\n0.974257 0.716119 0.337468 Ni\n0.974351 0.215981 0.837435 Ni\n0.508586 0.902271 0.359645 O\n0.508518 0.402311 0.859622 O\n0.992841 0.157200 0.109577 O\n0.992759 0.657222 0.609538 O\n0.036487 0.001878 0.264254 O\n0.036495 0.501888 0.764185 O\n0.540779 0.253033 0.009244 O\n0.540856 0.752980 0.509237 O\n0.065316 0.817164 0.442704 O\n0.065345 0.317115 0.942720 O\n0.561169 0.071048 0.197029 O\n0.561122 0.571207 0.696974 O\n0.993282 0.350192 0.391021 O\n0.993284 0.850188 0.890994 O\n0.492814 0.594439 0.140854 O\n0.492878 0.094461 0.640771 O\n0.464429 0.250755 0.486159 O\n0.464370 0.750766 0.986177 O\n0.957461 0.502881 0.238350 O\n0.957637 0.002790 0.738273 O\n0.433617 0.436973 0.306624 O\n0.433665 0.936980 0.806581 O\n0.943563 0.676554 0.055695 O\n0.943597 0.176652 0.555654 O\n",
"nsites": 40,
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"density_atomic": 0.09317855384809345,
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"volume_molar": 6.4630116172630645,
"formula_full": "Mg2 Ti8 Mn2 Zn2 Ni2 O24",
"formula_reduced": "MgTi4MnZnNiO12",
"formula_anonymous": "ABCDE4F12",
"energy": -334.57951146,
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"updated_at": "2021-11-28T01:34:54.397000Z",
"spacegroup": 1
},
{
"id": "mp-1234130",
"created_at": "2022-09-04T14:42:53.543019Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.649304 -0.106026 -0.096416\n4.383143 -7.640721 -0.078821\n4.400747 -2.623540 -7.162894\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.033607 0.985581 0.987871 Mg\n0.087346 0.640260 0.638583 Ti\n0.466657 0.843474 0.840898 Ti\n0.938744 0.369466 0.340172 Ti\n0.631601 0.125551 0.116730 Fe\n0.516142 0.494610 0.499109 Fe\n0.276745 0.192992 0.289783 Co\n0.278295 0.245292 0.545503 P\n0.278374 0.938555 0.231596 P\n0.259659 0.547010 0.951189 P\n0.777764 0.446109 0.033146 P\n0.783090 0.034085 0.735018 P\n0.781968 0.741197 0.446010 P\n0.100856 0.108954 0.289260 O\n0.060400 0.531104 0.099474 O\n0.100264 0.310827 0.490077 O\n0.253158 0.081876 0.736333 O\n0.457331 0.187165 0.384744 O\n0.289277 0.402822 0.567217 O\n0.257011 0.925074 0.076114 O\n0.288729 0.748181 0.398467 O\n0.596424 0.596894 0.986300 O\n0.290006 0.559382 0.754248 O\n0.820595 0.251979 0.038009 O\n0.603775 0.985592 0.805904 O\n0.457669 0.980068 0.172766 O\n0.256149 0.736364 0.927187 O\n0.746771 0.435865 0.230638 O\n0.412652 0.373032 0.025610 O\n0.755803 0.233480 0.577907 O\n0.821340 0.036876 0.886108 O\n0.752355 0.583641 0.436470 O\n0.597634 0.813603 0.596865 O\n0.825084 0.889923 0.249344 O\n0.953390 0.658360 0.509380 O\n0.952028 0.507959 0.882077 O\n0.960047 0.885367 0.652463 O\n",
"nsites": 37,
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"elements": [
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],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.23572110968241,
"density_atomic": 0.0793719346370158,
"volume": 466.1597347879778,
"volume_molar": 7.5872419987499224,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -299.91894826,
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"updated_at": "2021-11-28T01:35:51.065000Z",
"spacegroup": 1
},
{
"id": "mp-1234958",
"created_at": "2022-09-04T14:42:17.430927Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.642949 -0.186911 -0.042474\n4.454357 -7.559433 0.014249\n4.378624 -2.561722 -7.179419\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.248836 0.250093 0.864204 Mg\n0.056723 0.652544 0.642069 Ti\n0.438276 0.849548 0.851618 Ti\n0.928603 0.361357 0.359068 Ti\n0.990824 0.990382 0.004053 Fe\n0.501187 0.515227 0.485341 Fe\n0.573124 0.136520 0.150056 Co\n0.253348 0.250278 0.540345 P\n0.250884 0.957955 0.254096 P\n0.253513 0.541651 0.960689 P\n0.766332 0.441066 0.044280 P\n0.734129 0.058784 0.751963 P\n0.749140 0.749816 0.455967 P\n0.068061 0.117019 0.323972 O\n0.071818 0.502884 0.120078 O\n0.069367 0.316926 0.503032 O\n0.226580 0.100659 0.746053 O\n0.437081 0.186752 0.392956 O\n0.266894 0.403212 0.578037 O\n0.226090 0.974344 0.077783 O\n0.254641 0.759224 0.406377 O\n0.597524 0.615196 0.983125 O\n0.259627 0.545057 0.774118 O\n0.782261 0.251302 0.061533 O\n0.534741 0.046616 0.812410 O\n0.435105 0.979754 0.198749 O\n0.231368 0.742464 0.934681 O\n0.739139 0.442039 0.233200 O\n0.438248 0.388035 0.990562 O\n0.727027 0.248926 0.588060 O\n0.771867 0.051493 0.907569 O\n0.723581 0.592931 0.444609 O\n0.565644 0.823821 0.610434 O\n0.785617 0.899220 0.264833 O\n0.924910 0.665018 0.517287 O\n0.963439 0.462186 0.894337 O\n0.896635 0.886846 0.686740 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
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],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.261478315344111,
"density_atomic": 0.08000375647051536,
"volume": 462.47828392453056,
"volume_molar": 7.527322497937211,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -299.97680443,
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"band_gap": 0.0440000000000004,
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"updated_at": "2021-11-28T01:35:42.052000Z",
"spacegroup": 1
},
{
"id": "mp-1234147",
"created_at": "2022-09-04T14:44:24.937302Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.483499 -0.091393 -0.095445\n4.288039 -7.630178 -0.033255\n4.314250 -2.572225 -7.236789\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.751751 0.137998 0.357073 Mg\n0.067689 0.639706 0.649470 Ti\n0.427739 0.852706 0.861413 Ti\n0.942751 0.363045 0.346448 Ti\n0.998573 0.998508 0.988166 Fe\n0.490706 0.517520 0.500084 Fe\n0.552766 0.151687 0.147733 Co\n0.269165 0.244831 0.546444 P\n0.235711 0.955874 0.249797 P\n0.257435 0.544032 0.949427 P\n0.747599 0.458346 0.044607 P\n0.749335 0.040714 0.751881 P\n0.752860 0.742335 0.465903 P\n0.034660 0.105128 0.312864 O\n0.074266 0.495888 0.107484 O\n0.108422 0.298657 0.478285 O\n0.236826 0.085798 0.737519 O\n0.471378 0.186254 0.403233 O\n0.267836 0.407144 0.576319 O\n0.222201 0.934418 0.090531 O\n0.259247 0.760422 0.408069 O\n0.564700 0.611503 0.006398 O\n0.266934 0.569580 0.756316 O\n0.777116 0.255688 0.071611 O\n0.563901 0.996696 0.828058 O\n0.402507 0.011981 0.195415 O\n0.226064 0.740201 0.939151 O\n0.723567 0.433617 0.245251 O\n0.440828 0.394621 0.981173 O\n0.725638 0.226756 0.578031 O\n0.783462 0.061413 0.895227 O\n0.730443 0.597084 0.431677 O\n0.572551 0.806488 0.622866 O\n0.784090 0.915704 0.286459 O\n0.933743 0.654562 0.519270 O\n0.928261 0.504242 0.893195 O\n0.922898 0.884570 0.677148 O\n",
"nsites": 37,
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"elements": [
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],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.2591833009469666,
"density_atomic": 0.07994745998310299,
"volume": 462.8039465896728,
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"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
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"energy": -300.49359403,
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"updated_at": "2021-11-28T01:36:36.754000Z",
"spacegroup": 1
},
{
"id": "mp-1234624",
"created_at": "2022-09-04T14:46:59.739080Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.679328 -0.039809 -0.020411\n4.341880 -7.608855 -0.009969\n4.336054 -2.561141 -7.144766\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.627152 0.126130 0.124346 Mg\n0.072045 0.642688 0.643202 Ti\n0.452945 0.849330 0.847937 Ti\n0.905600 0.365546 0.365152 Ti\n0.024822 0.990968 0.990350 Fe\n0.497577 0.501239 0.502015 Fe\n0.268276 0.238871 0.243709 Co\n0.265708 0.246393 0.542446 P\n0.262564 0.945114 0.244989 P\n0.264902 0.544087 0.946992 P\n0.765137 0.453285 0.035381 P\n0.766366 0.034421 0.747131 P\n0.763486 0.746760 0.453580 P\n0.087127 0.111101 0.303471 O\n0.088700 0.495166 0.113525 O\n0.089085 0.306110 0.492536 O\n0.250056 0.083637 0.732780 O\n0.437604 0.192933 0.375742 O\n0.277842 0.406249 0.562783 O\n0.246789 0.932284 0.082901 O\n0.274230 0.754201 0.406500 O\n0.586898 0.605029 0.986435 O\n0.276219 0.563629 0.754885 O\n0.804050 0.259322 0.041680 O\n0.587128 0.986708 0.823057 O\n0.436442 0.993842 0.189509 O\n0.250305 0.734953 0.931190 O\n0.730571 0.444414 0.234113 O\n0.437230 0.378041 0.996706 O\n0.731598 0.233669 0.592897 O\n0.806547 0.040225 0.896769 O\n0.725770 0.592257 0.446813 O\n0.585828 0.823589 0.603648 O\n0.803394 0.895912 0.258819 O\n0.937296 0.659168 0.514458 O\n0.939125 0.513269 0.889084 O\n0.939207 0.888036 0.661040 O\n",
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"elements": [
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"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
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"updated_at": "2021-11-28T01:37:48.928000Z",
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},
{
"id": "mp-1233667",
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"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.818150 -0.021284 -0.015654\n4.394910 -7.562859 0.009137\n4.396070 -2.523900 -7.127462\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.871633 0.375448 0.377205 Mg\n0.032717 0.655168 0.654841 Ti\n0.431439 0.857187 0.856643 Ti\n0.261583 0.246780 0.245128 Ti\n0.993923 0.003679 0.002846 Fe\n0.473813 0.507957 0.507302 Fe\n0.605853 0.130631 0.131707 Co\n0.233774 0.255847 0.557994 P\n0.234398 0.951443 0.256454 P\n0.233805 0.559581 0.950464 P\n0.733903 0.463173 0.050074 P\n0.732884 0.049683 0.753174 P\n0.734930 0.752616 0.463492 P\n0.075833 0.130028 0.306671 O\n0.075567 0.489322 0.127325 O\n0.076012 0.306056 0.489168 O\n0.221763 0.093382 0.745310 O\n0.407384 0.202566 0.386538 O\n0.240512 0.419455 0.573703 O\n0.222658 0.940933 0.092759 O\n0.241470 0.764037 0.418822 O\n0.560178 0.608900 0.990948 O\n0.245190 0.574272 0.762057 O\n0.784978 0.266689 0.048614 O\n0.559655 0.990195 0.839085 O\n0.407290 0.000824 0.203256 O\n0.217676 0.747936 0.940292 O\n0.690348 0.457417 0.247751 O\n0.407351 0.390339 0.001218 O\n0.692649 0.245435 0.603773 O\n0.780025 0.046831 0.901818 O\n0.695480 0.602832 0.458548 O\n0.559833 0.839713 0.611064 O\n0.782751 0.901102 0.269133 O\n0.905122 0.663075 0.529360 O\n0.904905 0.528326 0.904601 O\n0.905084 0.902573 0.662289 O\n",
"nsites": 37,
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"elements": [
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"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
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"updated_at": "2021-11-28T01:34:48.424000Z",
"spacegroup": 146
},
{
"id": "mp-1233291",
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"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.704169 -0.047202 -0.021954\n4.361691 -7.599610 -0.001020\n4.352430 -2.551570 -7.151810\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.745823 0.751863 0.752293 Mg\n0.111196 0.628999 0.629155 Ti\n0.383215 0.871650 0.872021 Ti\n0.937253 0.355119 0.352909 Ti\n0.977861 0.008190 0.004699 Fe\n0.504723 0.498669 0.500255 Fe\n0.569978 0.142575 0.143920 Co\n0.252330 0.245900 0.538261 P\n0.251904 0.963184 0.245881 P\n0.254594 0.537369 0.961339 P\n0.749975 0.453588 0.050278 P\n0.753265 0.048972 0.745915 P\n0.751338 0.747097 0.453111 P\n0.072787 0.117248 0.320321 O\n0.074985 0.488118 0.114966 O\n0.073068 0.321344 0.487968 O\n0.212142 0.096761 0.740101 O\n0.430147 0.170884 0.398206 O\n0.270793 0.404840 0.558163 O\n0.209718 0.949904 0.097752 O\n0.272265 0.765787 0.405531 O\n0.575156 0.622084 0.999074 O\n0.275609 0.553711 0.763791 O\n0.773523 0.264371 0.061038 O\n0.577907 -0.001826 0.805664 O\n0.430407 0.001175 0.169130 O\n0.213875 0.740369 0.945550 O\n0.734035 0.442956 0.241026 O\n0.432291 0.397631 0.000875 O\n0.736420 0.240218 0.583463 O\n0.779616 0.057139 0.901618 O\n0.737018 0.583520 0.440918 O\n0.576853 0.804153 0.621541 O\n0.773846 0.904043 0.264795 O\n0.922140 0.680970 0.514825 O\n0.920850 0.515041 0.884552 O\n0.923274 0.883530 0.679093 O\n",
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"elements": [
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"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
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"id": "mp-1200724",
"created_at": "2022-09-04T14:43:11.096113Z",
"structure_string": "Mg8 P8 H112 C4 Cl8 O80\n1.0\n7.878637 0.000000 0.000000\n0.000000 20.715225 0.000000\n-1.682190 0.000000 12.687713\nMg P H C Cl O\n8 8 112 4 8 80\ndirect\n0.425955 0.750000 0.054684 Mg\n0.574045 0.250000 0.945316 Mg\n0.933102 0.750000 0.038841 Mg\n0.066898 0.250000 0.961159 Mg\n0.700063 0.954524 0.209567 Mg\n0.299937 0.454524 0.790433 Mg\n0.299937 0.045476 0.790433 Mg\n0.700063 0.545476 0.209567 Mg\n0.633651 0.826365 0.889085 P\n0.366349 0.326365 0.110915 P\n0.366349 0.173635 0.110915 P\n0.633651 0.673635 0.889085 P\n0.202782 0.826313 0.217204 P\n0.797218 0.326313 0.782796 P\n0.797218 0.173687 0.782796 P\n0.202782 0.673687 0.217204 P\n0.726484 0.788553 0.176619 H\n0.273516 0.288553 0.823381 H\n0.273516 0.211447 0.823381 H\n0.726484 0.711447 0.176619 H\n0.157433 0.788444 0.910253 H\n0.842567 0.288444 0.089747 H\n0.842567 0.211556 0.089747 H\n0.157433 0.711556 0.910253 H\n0.547902 0.842566 0.223920 H\n0.452098 0.342566 0.776080 H\n0.452098 0.157434 0.776080 H\n0.547902 0.657434 0.223920 H\n0.697203 0.846068 0.324191 H\n0.302797 0.346068 0.675809 H\n0.302797 0.153932 0.675809 H\n0.697203 0.653932 0.324191 H\n0.404593 0.938378 0.305649 H\n0.595407 0.438378 0.694351 H\n0.595407 0.061622 0.694351 H\n0.404593 0.561622 0.305649 H\n0.479574 0.006485 0.343553 H\n0.520426 0.506485 0.656447 H\n0.520426 0.993515 0.656447 H\n0.479574 0.493515 0.343553 H\n0.583245 0.077372 0.186428 H\n0.416755 0.577372 0.813572 H\n0.416755 0.922628 0.813572 H\n0.583245 0.422628 0.186428 H\n0.784394 0.081677 0.179786 H\n0.215606 0.581677 0.820214 H\n0.215606 0.918323 0.820214 H\n0.784394 0.418323 0.179786 H\n0.939387 0.895455 0.110387 H\n0.060613 0.395455 0.889613 H\n0.060613 0.104545 0.889613 H\n0.939387 0.604545 0.110387 H\n0.850288 0.952762 0.036736 H\n0.149712 0.452762 0.963264 H\n0.149712 0.047238 0.963264 H\n0.850288 0.547238 0.036736 H\n0.493601 0.897878 0.044274 H\n0.506399 0.397878 0.955726 H\n0.506399 0.102122 0.955726 H\n0.493601 0.602122 0.044274 H\n0.400313 0.962215 0.077208 H\n0.599687 0.462215 0.922792 H\n0.599687 0.037785 0.922792 H\n0.400313 0.537785 0.077208 H\n0.890700 0.950736 0.403453 H\n0.109300 0.450736 0.596547 H\n0.109300 0.049264 0.596547 H\n0.890700 0.549264 0.403453 H\n0.010265 0.929740 0.315831 H\n0.989735 0.429740 0.684169 H\n0.989735 0.070260 0.684169 H\n0.010265 0.570260 0.315831 H\n0.591829 0.888890 0.676047 H\n0.408171 0.388890 0.323953 H\n0.408171 0.111110 0.323953 H\n0.591829 0.611110 0.676047 H\n0.459664 0.898879 0.566574 H\n0.540336 0.398879 0.433426 H\n0.540336 0.101121 0.433426 H\n0.459664 0.601121 0.566574 H\n0.971370 0.850892 0.862640 H\n0.028630 0.350892 0.137360 H\n0.028630 0.149108 0.137360 H\n0.971370 0.649108 0.862640 H\n0.054878 0.841569 0.755781 H\n0.945122 0.341569 0.244219 H\n0.945122 0.158431 0.244219 H\n0.054878 0.658431 0.755781 H\n0.881256 0.006263 0.886909 H\n0.118744 0.506263 0.113091 H\n0.118744 0.993737 0.113091 H\n0.881256 0.493737 0.886909 H\n0.736534 0.950342 0.870208 H\n0.263466 0.450342 0.129792 H\n0.263466 0.049658 0.129792 H\n0.736534 0.549658 0.870208 H\n0.738645 0.948233 0.556077 H\n0.261355 0.448233 0.443923 H\n0.261355 0.051767 0.443923 H\n0.738645 0.551767 0.556077 H\n0.931643 0.967951 0.588051 H\n0.068357 0.467951 0.411949 H\n0.068357 0.032049 0.411949 H\n0.931643 0.532049 0.588051 H\n0.637747 0.796390 0.455733 H\n0.362253 0.296390 0.544267 H\n0.362253 0.203610 0.544267 H\n0.637747 0.703610 0.455733 H\n0.693800 0.858487 0.513466 H\n0.306200 0.358487 0.486534 H\n0.306200 0.141513 0.486534 H\n0.693800 0.641513 0.513466 H\n0.224481 0.944398 0.497796 H\n0.775519 0.444398 0.502204 H\n0.775519 0.055602 0.502204 H\n0.224481 0.555602 0.497796 H\n0.248949 0.885171 0.426011 H\n0.751051 0.385171 0.573989 H\n0.751051 0.114829 0.573989 H\n0.248949 0.614829 0.426011 H\n0.128892 0.849222 0.579580 H\n0.871108 0.349222 0.420420 H\n0.871108 0.150778 0.420420 H\n0.128892 0.650778 0.579580 H\n0.949671 0.815491 0.568854 H\n0.050329 0.315491 0.431146 H\n0.050329 0.184509 0.431146 H\n0.949671 0.684509 0.568854 H\n0.595154 0.750000 0.809812 C\n0.404846 0.250000 0.190188 C\n0.191866 0.750000 0.296295 C\n0.808134 0.250000 0.703705 C\n0.384163 0.750000 0.739311 Cl\n0.615837 0.250000 0.260689 Cl\n0.746736 0.750000 0.716346 Cl\n0.253264 0.250000 0.283654 Cl\n0.373045 0.750000 0.402046 Cl\n0.626955 0.250000 0.597954 Cl\n0.005777 0.750000 0.360019 Cl\n0.994223 0.250000 0.639981 Cl\n0.714650 0.750000 0.128939 O\n0.285350 0.250000 0.871061 O\n0.169675 0.750000 0.959386 O\n0.830325 0.250000 0.040614 O\n0.672652 0.854238 0.247050 O\n0.327348 0.354238 0.752950 O\n0.327348 0.145762 0.752950 O\n0.672652 0.645762 0.247050 O\n0.512360 0.963395 0.321077 O\n0.487640 0.463395 0.678923 O\n0.487640 0.036605 0.678923 O\n0.512360 0.536605 0.321077 O\n0.692251 0.052088 0.196512 O\n0.307749 0.552088 0.803488 O\n0.307749 0.947912 0.803488 O\n0.692251 0.447912 0.196512 O\n0.893773 0.940611 0.111067 O\n0.106227 0.440611 0.888933 O\n0.106227 0.059389 0.888933 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",
"nsites": 220,
"nelements": 6,
"elements": [
"Mg",
"P",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mg-O-P",
"density": 1.7375265139671943,
"density_atomic": 0.10624257510155591,
"volume": 2070.7329410050993,
"volume_molar": 5.6682932941370385,
"formula_full": "Mg8 P8 H112 C4 Cl8 O80",
"formula_reduced": "Mg2P2H28C(ClO10)2",
"formula_anonymous": "AB2C2D2E20F28",
"energy": -1215.2840385000002,
"energy_per_atom": -5.524018356818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1155.4120385,
"band_gap": 3.8884,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3301782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.742000Z",
"spacegroup": 11
}
]
}