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{
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{
"id": "mp-1245625",
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"structure_string": "Mg1 Zn2 N2\n1.0\n3.347331 -0.000005 0.000002\n-1.673670 2.898880 0.000000\n0.000003 0.000002 5.828350\nMg Zn N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333334 0.345766 Zn\n0.333333 0.666666 0.654234 Zn\n0.666667 0.333333 0.769369 N\n0.333333 0.666667 0.230631 N\n",
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{
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"structure_string": "Mg4 Zr4 N8\n1.0\n4.505277 0.000000 0.000000\n0.000000 6.470054 0.000000\n0.000000 0.000000 7.458812\nMg Zr N\n4 4 8\ndirect\n0.750000 0.578628 0.119172 Mg\n0.250000 0.421372 0.880828 Mg\n0.250000 0.921372 0.619172 Mg\n0.750000 0.078628 0.380828 Mg\n0.750000 0.588877 0.630560 Zr\n0.250000 0.411123 0.369440 Zr\n0.250000 0.911123 0.130560 Zr\n0.750000 0.088877 0.869440 Zr\n0.250000 0.580915 0.616200 N\n0.750000 0.419085 0.383800 N\n0.750000 0.919085 0.116200 N\n0.250000 0.080915 0.883800 N\n0.250000 0.582486 0.129347 N\n0.750000 0.417514 0.870653 N\n0.750000 0.917514 0.629347 N\n0.250000 0.082486 0.370653 N\n",
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},
{
"id": "mp-1247282",
"created_at": "2022-09-04T14:48:05.312057Z",
"structure_string": "Mg8 Zr2 N8\n1.0\n5.640280 0.048566 -0.252904\n2.146057 5.270211 0.054582\n1.221295 2.508758 7.995365\nMg Zr N\n8 2 8\ndirect\n0.718104 0.616618 0.216896 Mg\n0.281896 0.383382 0.783104 Mg\n0.757280 0.236334 0.999772 Mg\n0.242720 0.763666 0.000228 Mg\n0.740509 0.481915 0.571558 Mg\n0.259491 0.518085 0.428442 Mg\n0.254834 0.922028 0.580990 Mg\n0.745166 0.077972 0.419010 Mg\n0.729842 0.827470 0.782382 Zr\n0.270158 0.172530 0.217618 Zr\n0.994733 0.700067 0.600306 N\n0.005267 0.299933 0.399694 N\n0.846643 0.834103 0.005320 N\n0.153357 0.165897 0.994680 N\n0.492825 0.612305 0.804418 N\n0.507175 0.387695 0.195582 N\n0.477447 0.798500 0.382589 N\n0.522553 0.201500 0.617411 N\n",
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"formula_full": "Mg8 Zr2 N8",
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"updated_at": "2021-11-28T01:38:30.117000Z",
"spacegroup": 2
},
{
"id": "mp-1245429",
"created_at": "2022-09-04T14:46:42.644968Z",
"structure_string": "Mg2 Zr2 N4\n1.0\n4.494042 -0.000019 0.000045\n-0.000019 4.494042 0.000045\n-2.247020 -2.247019 4.629252\nMg Zr N\n2 2 4\ndirect\n0.375001 0.124999 0.750000 Mg\n0.624999 0.875001 0.250000 Mg\n0.124999 0.375002 0.250000 Zr\n0.875001 0.624998 0.750000 Zr\n0.883805 0.133798 0.767606 N\n0.116195 0.866202 0.232394 N\n0.366202 0.616196 0.732394 N\n0.633798 0.383804 0.267606 N\n",
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"formula_full": "Mg2 Zr2 N4",
"formula_reduced": "MgZrN2",
"formula_anonymous": "ABC2",
"energy": -65.7241424,
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"updated_at": "2021-11-28T01:37:49.759000Z",
"spacegroup": 141
},
{
"id": "mp-2589",
"created_at": "2022-09-04T14:46:52.424780Z",
"structure_string": "Mg4 O8\n1.0\n4.898159 0.000000 0.000000\n0.000000 4.898159 0.000000\n0.000000 0.000000 4.898159\nMg O\n4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.411212 0.088788 0.911212 O\n0.088788 0.911212 0.411212 O\n0.911212 0.411212 0.088788 O\n0.588788 0.588788 0.588788 O\n0.411212 0.411212 0.411212 O\n0.088788 0.588788 0.911212 O\n0.911212 0.088788 0.588788 O\n0.588788 0.911212 0.088788 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mg-O",
"density": 3.182351590653726,
"density_atomic": 0.10211337014561808,
"volume": 117.51644258619102,
"volume_molar": 5.897504657237507,
"formula_full": "Mg4 O8",
"formula_reduced": "MgO2",
"formula_anonymous": "AB2",
"energy": -70.23329833,
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"updated_at": "2021-11-28T01:37:43.465000Z",
"spacegroup": 205
},
{
"id": "mp-1192189",
"created_at": "2022-09-04T14:46:08.155040Z",
"structure_string": "Mg12 O12\n1.0\n1.499301 -2.596866 0.000000\n1.499301 2.596866 0.000000\n0.000000 0.000000 29.818685\nMg O\n12 12\ndirect\n0.333333 0.666667 0.834994 Mg\n0.666667 0.333333 0.165006 Mg\n0.666667 0.333333 0.334994 Mg\n0.333333 0.666667 0.665006 Mg\n0.333333 0.666667 0.417485 Mg\n0.666667 0.333333 0.582515 Mg\n0.666667 0.333333 0.917485 Mg\n0.333333 0.666667 0.082515 Mg\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.958738 O\n0.666667 0.333333 0.041262 O\n0.666667 0.333333 0.458738 O\n0.333333 0.666667 0.541262 O\n0.333333 0.666667 0.206130 O\n0.666667 0.333333 0.793870 O\n0.666667 0.333333 0.706130 O\n0.333333 0.666667 0.293870 O\n0.000000 0.000000 0.123770 O\n0.000000 0.000000 0.876230 O\n0.000000 0.000000 0.623770 O\n0.000000 0.000000 0.376230 O\n",
"nsites": 24,
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"formula_full": "Mg12 O12",
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"spacegroup": 194
},
{
"id": "mp-549706",
"created_at": "2022-09-04T14:46:06.718424Z",
"structure_string": "Mg2 O2\n1.0\n1.673528 -2.898635 0.000000\n1.673528 2.898635 0.000000\n0.000000 0.000000 5.003283\nMg O\n2 2\ndirect\n0.333333 0.666667 0.000632 Mg\n0.666667 0.333333 0.500632 Mg\n0.333333 0.666667 0.403968 O\n0.666667 0.333333 0.903968 O\n",
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"volume": 48.54131965971388,
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"spacegroup": 186
},
{
"id": "mp-1101930",
"created_at": "2022-09-04T14:47:32.834956Z",
"structure_string": "Mg6 O6\n1.0\n5.640578 0.000000 0.000000\n0.000000 5.640578 0.000000\n0.000000 0.000000 5.640578\nMg O\n6 6\ndirect\n0.250000 0.000000 0.500000 Mg\n0.000000 0.500000 0.250000 Mg\n0.500000 0.750000 0.000000 Mg\n0.750000 0.000000 0.500000 Mg\n0.000000 0.500000 0.750000 Mg\n0.500000 0.250000 0.000000 Mg\n0.250000 0.500000 0.000000 O\n0.500000 0.000000 0.250000 O\n0.000000 0.750000 0.500000 O\n0.750000 0.500000 0.000000 O\n0.500000 0.000000 0.750000 O\n0.000000 0.250000 0.500000 O\n",
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"spacegroup": 223
},
{
"id": "mp-1245195",
"created_at": "2022-09-04T14:46:23.780827Z",
"structure_string": "Mg40 O40\n1.0\n9.687748 0.067795 0.240223\n0.071892 10.013119 -0.832159\n0.214946 -0.764860 10.171483\nMg O\n40 40\ndirect\n0.422746 0.818251 0.339687 Mg\n0.141293 0.581817 0.731963 Mg\n0.748159 0.390480 0.077647 Mg\n0.556069 0.958023 0.650303 Mg\n0.314332 0.393738 0.796820 Mg\n0.164756 0.504195 0.132644 Mg\n0.609030 0.330557 0.769370 Mg\n0.670685 0.561755 0.683114 Mg\n0.895666 0.986597 0.071531 Mg\n0.022312 0.128651 0.377803 Mg\n0.003926 0.262419 0.040324 Mg\n0.144763 0.229950 0.621929 Mg\n0.016122 0.674661 0.517909 Mg\n0.304704 0.752958 0.043368 Mg\n0.878171 0.570169 0.931265 Mg\n0.955563 0.687650 0.179142 Mg\n0.691824 0.085586 0.934879 Mg\n0.680654 0.788049 0.090818 Mg\n0.426229 0.749608 0.796034 Mg\n0.161342 0.867897 0.284953 Mg\n0.820303 0.338780 0.449532 Mg\n0.721824 0.953935 0.362320 Mg\n0.381153 0.107535 0.827594 Mg\n0.507250 0.519378 0.976033 Mg\n0.803633 0.574989 0.342831 Mg\n0.471429 0.044271 0.167898 Mg\n0.310322 0.610935 0.432640 Mg\n0.215650 0.916064 0.593383 Mg\n0.360093 0.312378 0.121167 Mg\n0.395959 0.130153 0.467850 Mg\n0.691413 0.195811 0.245486 Mg\n0.517404 0.445090 0.300357 Mg\n0.933985 0.385050 0.693845 Mg\n0.124783 0.417028 0.370203 Mg\n0.980392 0.032636 0.787977 Mg\n0.027299 0.798291 0.871637 Mg\n0.647424 0.750046 0.492391 Mg\n0.813420 0.811207 0.697070 Mg\n0.189527 0.073060 0.107913 Mg\n0.785157 0.129837 0.602752 Mg\n0.672797 0.989152 0.152815 O\n0.807642 0.196994 0.066146 O\n0.935714 0.619843 0.762184 O\n0.802676 0.138256 0.397385 O\n0.485686 0.495971 0.764327 O\n0.603781 0.759841 0.695004 O\n0.367010 0.927347 0.723489 O\n0.754535 0.750800 0.278729 O\n0.506676 0.643834 0.394351 O\n0.034454 0.852556 0.673375 O\n0.004355 0.577118 0.326988 O\n0.948823 0.467457 0.065298 O\n0.348880 0.215464 0.677091 O\n0.121444 0.397073 0.759150 O\n0.336169 0.911850 0.194871 O\n0.239285 0.790401 0.428672 O\n0.382796 0.118322 0.023533 O\n0.714951 0.460285 0.902207 O\n0.170902 0.554266 0.544917 O\n0.310165 0.434743 0.989843 O\n0.152224 0.702300 0.147892 O\n0.603730 0.133134 0.777465 O\n0.519289 0.959202 0.449474 O\n0.883773 0.761516 0.026496 O\n0.507187 0.721647 0.001884 O\n0.485024 0.207493 0.308789 O\n0.952343 0.180114 0.697684 O\n0.753821 0.930950 0.561006 O\n0.549318 0.395876 0.107744 O\n0.190109 0.072405 0.476527 O\n0.801653 0.632328 0.535516 O\n0.030627 0.989714 0.219603 O\n0.138193 0.270350 0.181066 O\n0.824756 0.941766 0.868265 O\n0.726124 0.398088 0.304822 O\n0.306453 0.462701 0.283747 O\n0.227191 0.721978 0.861182 O\n0.740570 0.357678 0.627277 O\n0.066683 0.057659 0.958570 O\n0.016035 0.313906 0.484622 O\n",
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"formula_full": "Mg40 O40",
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"spacegroup": 1
},
{
"id": "mp-775808",
"created_at": "2022-09-04T14:42:24.517447Z",
"structure_string": "Mg6 O6\n1.0\n1.646321 -2.851511 0.000000\n1.646321 2.851511 0.000000\n0.000000 0.000000 15.675929\nMg O\n6 6\ndirect\n0.333333 0.666667 0.351606 Mg\n0.333333 0.666667 0.021456 Mg\n0.000000 0.000000 0.186527 Mg\n0.000000 0.000000 0.517590 Mg\n0.000000 0.000000 0.853148 Mg\n0.666667 0.333333 0.686110 Mg\n0.333333 0.666667 0.148632 O\n0.333333 0.666667 0.478872 O\n0.000000 0.000000 0.982065 O\n0.000000 0.000000 0.313622 O\n0.000000 0.000000 0.646357 O\n0.666667 0.333333 0.813986 O\n",
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{
"id": "mp-1245157",
"created_at": "2022-09-04T14:39:35.929061Z",
"structure_string": "Mg40 O40\n1.0\n9.519906 -0.220692 -0.060578\n-0.229843 11.008340 0.046700\n-0.053185 0.028031 9.365832\nMg O\n40 40\ndirect\n0.534008 0.798046 0.251113 Mg\n0.149973 0.526894 0.821209 Mg\n0.730108 0.447276 0.091298 Mg\n0.585409 0.042355 0.578448 Mg\n0.311304 0.349174 0.636400 Mg\n0.285957 0.512240 0.144566 Mg\n0.624380 0.312088 0.724296 Mg\n0.651423 0.556644 0.671837 Mg\n0.891962 0.191991 0.245169 Mg\n0.922153 0.881636 0.399732 Mg\n0.009896 0.338778 0.031906 Mg\n0.058702 0.131218 0.492293 Mg\n0.060177 0.635745 0.556910 Mg\n0.269957 0.800775 0.061765 Mg\n0.859030 0.601625 0.903657 Mg\n0.996012 0.634161 0.170199 Mg\n0.772371 0.129418 0.964713 Mg\n0.757206 0.867896 0.048336 Mg\n0.416913 0.724407 0.862371 Mg\n0.189154 0.773956 0.337049 Mg\n0.789280 0.352258 0.437528 Mg\n0.693337 0.005324 0.315939 Mg\n0.425584 0.108731 0.815358 Mg\n0.479993 0.457228 0.913734 Mg\n0.766216 0.656144 0.366106 Mg\n0.433452 0.003514 0.121867 Mg\n0.373124 0.597352 0.529752 Mg\n0.235169 0.879784 0.651306 Mg\n0.340322 0.261893 0.058456 Mg\n0.359767 0.082725 0.409984 Mg\n0.594812 0.235940 0.203471 Mg\n0.522444 0.488972 0.321342 Mg\n0.991557 0.345444 0.657133 Mg\n0.182047 0.352455 0.359259 Mg\n0.107965 0.163801 0.857930 Mg\n0.027638 0.814440 0.889621 Mg\n0.595609 0.788014 0.534724 Mg\n0.866061 0.807671 0.672049 Mg\n0.123554 0.052610 0.143216 Mg\n0.847215 0.039397 0.697302 Mg\n0.654740 0.031346 0.099881 O\n0.771984 0.275402 0.092765 O\n0.999370 0.662505 0.764112 O\n0.698869 0.182486 0.381068 O\n0.495662 0.437838 0.615689 O\n0.500963 0.694779 0.685858 O\n0.385327 0.022013 0.634451 O\n0.745511 0.832837 0.270200 O\n0.539020 0.664548 0.380632 O\n0.233147 0.825189 0.858792 O\n0.982576 0.703577 0.367713 O\n0.934975 0.497750 0.050733 O\n0.250596 0.218372 0.492606 O\n0.105109 0.346716 0.844713 O\n0.241582 0.921239 0.213265 O\n0.242985 0.734457 0.528386 O\n0.275799 0.092442 0.966303 O\n0.673369 0.519036 0.888847 O\n0.156151 0.478143 0.609586 O\n0.437537 0.287271 0.844616 O\n0.197093 0.667600 0.170982 O\n0.660376 0.129310 0.762983 O\n0.503654 0.946823 0.381306 O\n0.900876 0.741951 0.036741 O\n0.479867 0.817911 0.047968 O\n0.407620 0.157785 0.220198 O\n0.992004 0.162581 0.683471 O\n0.743156 0.935685 0.551967 O\n0.503730 0.402249 0.123537 O\n0.031723 0.911004 0.588364 O\n0.768792 0.679915 0.572051 O\n0.982655 0.042477 0.312980 O\n0.184072 0.345373 0.146123 O\n0.853296 0.917938 0.852933 O\n0.731675 0.483487 0.304291 O\n0.324068 0.487214 0.357754 O\n0.325196 0.564895 0.932376 O\n0.791959 0.395606 0.639919 O\n0.983060 0.143640 0.029615 O\n0.981915 0.297012 0.402860 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 2.728925953408256,
"density_atomic": 0.08154929099910162,
"volume": 981.001784563416,
"volume_molar": 7.384663540565108,
"formula_full": "Mg40 O40",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -478.33639268,
"energy_per_atom": -5.9792049085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.85639268,
"band_gap": 2.0815,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.911000Z",
"spacegroup": 1
},
{
"id": "mp-776911",
"created_at": "2022-09-04T14:41:35.429951Z",
"structure_string": "Mg4 O4\n1.0\n1.642968 -2.845704 0.000000\n1.642968 2.845704 0.000000\n0.000000 0.000000 10.503132\nMg O\n4 4\ndirect\n0.333333 0.666667 0.969703 Mg\n0.000000 0.000000 0.221030 Mg\n0.000000 0.000000 0.721030 Mg\n0.666667 0.333333 0.469703 Mg\n0.333333 0.666667 0.779828 O\n0.000000 0.000000 0.529438 O\n0.000000 0.000000 0.029438 O\n0.666667 0.333333 0.279828 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 2.7257994573378665,
"density_atomic": 0.08145586100422272,
"volume": 98.21269950832973,
"volume_molar": 7.3931337607343055,
"formula_full": "Mg4 O4",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -49.88877569,
"energy_per_atom": -6.23609696125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.14077569,
"band_gap": 3.4257,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.685000Z",
"spacegroup": 186
}
]
}