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{
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"results": [
{
"id": "mp-1190533",
"created_at": "2022-09-04T14:40:33.002675Z",
"structure_string": "Mg12 O12\n1.0\n4.834060 -8.372837 0.000000\n4.834060 8.372837 0.000000\n0.000000 0.000000 4.188409\nMg O\n12 12\ndirect\n0.122431 0.668398 0.000000 Mg\n0.331602 0.454033 0.000000 Mg\n0.545967 0.877569 0.000000 Mg\n0.668398 0.122431 0.500000 Mg\n0.454033 0.331602 0.500000 Mg\n0.877569 0.545967 0.500000 Mg\n0.877569 0.331602 0.000000 Mg\n0.668398 0.545967 0.000000 Mg\n0.454033 0.122431 0.000000 Mg\n0.331602 0.877569 0.500000 Mg\n0.545967 0.668398 0.500000 Mg\n0.122431 0.454033 0.500000 Mg\n0.122488 0.671149 0.500000 O\n0.328851 0.451338 0.500000 O\n0.548662 0.877512 0.500000 O\n0.671149 0.122488 0.000000 O\n0.451338 0.328851 0.000000 O\n0.877512 0.548662 0.000000 O\n0.877512 0.328851 0.500000 O\n0.671149 0.548662 0.500000 O\n0.451338 0.122488 0.500000 O\n0.328851 0.877512 0.000000 O\n0.548662 0.671149 0.000000 O\n0.122488 0.451338 0.000000 O\n",
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"formula_full": "Mg12 O12",
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"energy": -149.14638121,
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},
{
"id": "mp-1245143",
"created_at": "2022-09-04T14:46:53.016647Z",
"structure_string": "Mg40 O40\n1.0\n10.087641 0.530525 -0.158604\n0.557810 10.822716 -0.469985\n-0.133250 -0.397650 9.159759\nMg O\n40 40\ndirect\n0.717239 0.657224 0.005672 Mg\n0.181726 0.642893 0.726105 Mg\n0.698679 0.357571 0.063034 Mg\n0.550142 0.910750 0.579494 Mg\n0.354731 0.603032 0.507577 Mg\n0.274242 0.769819 0.103142 Mg\n0.505831 0.214085 0.895444 Mg\n0.595814 0.629531 0.633997 Mg\n0.132654 0.394284 0.383301 Mg\n0.815611 0.838557 0.741293 Mg\n0.279638 0.370200 0.710846 Mg\n0.279256 0.870966 0.561508 Mg\n0.944798 0.597901 0.614752 Mg\n0.137387 0.015516 0.245447 Mg\n0.006396 0.590197 0.928560 Mg\n0.896530 0.773903 0.153367 Mg\n0.978666 0.341019 0.042656 Mg\n0.872750 0.030435 0.073983 Mg\n0.733047 0.454176 0.799943 Mg\n0.402571 0.962125 0.297033 Mg\n0.890418 0.036327 0.579662 Mg\n0.730862 0.906764 0.352862 Mg\n0.607207 0.932074 0.020767 Mg\n0.414884 0.601585 0.898195 Mg\n0.601249 0.288582 0.614919 Mg\n0.637371 0.195406 0.240378 Mg\n0.094897 0.766213 0.349722 Mg\n0.388150 0.863771 0.852187 Mg\n0.312287 0.248164 0.124878 Mg\n0.359375 0.192815 0.466519 Mg\n0.505781 0.422040 0.321603 Mg\n0.231434 0.526144 0.176002 Mg\n0.025667 0.312811 0.659983 Mg\n0.817971 0.351274 0.446596 Mg\n0.357110 0.088299 0.731574 Mg\n0.080627 0.877254 0.855798 Mg\n0.524865 0.709868 0.248645 Mg\n0.743103 0.579491 0.384540 Mg\n0.137798 0.110040 0.902237 Mg\n0.845151 0.180894 0.839491 Mg\n0.784043 0.822491 0.973317 O\n0.511779 0.291719 0.103917 O\n0.079137 0.486869 0.748687 O\n0.701838 0.023528 0.183032 O\n0.444074 0.775078 0.651622 O\n0.534074 0.595450 0.413140 O\n0.552421 0.861927 0.366221 O\n0.769596 0.688875 0.591891 O\n0.241570 0.861625 0.304113 O\n0.992411 0.725662 0.783897 O\n0.078149 0.668998 0.139289 O\n0.850440 0.494851 0.976340 O\n0.376312 0.017581 0.526702 O\n0.140880 0.369893 0.155470 O\n0.288730 0.121125 0.260932 O\n0.950703 0.474272 0.442533 O\n0.219510 0.967859 0.761322 O\n0.674828 0.292146 0.841027 O\n0.351171 0.529572 0.705659 O\n0.301014 0.196124 0.916803 O\n0.071323 0.992394 0.046821 O\n0.843912 0.214088 0.069732 O\n0.449853 0.850229 0.075046 O\n0.943388 0.899388 0.318802 O\n0.601818 0.597062 0.854722 O\n0.534225 0.251823 0.411875 O\n0.915011 0.001282 0.793703 O\n0.735812 0.951241 0.568993 O\n0.387645 0.603371 0.114955 O\n0.175867 0.714227 0.531521 O\n0.739851 0.692344 0.219285 O\n0.185578 0.283712 0.541459 O\n0.709045 0.398407 0.274620 O\n0.521614 0.001545 0.838552 O\n0.695690 0.441266 0.594376 O\n0.303622 0.468685 0.362666 O\n0.252196 0.743839 0.892650 O\n0.436041 0.244156 0.689853 O\n0.015332 0.251254 0.850838 O\n0.878573 0.213627 0.566767 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Mg-O",
"density": 2.68981320454016,
"density_atomic": 0.08038047330537285,
"volume": 995.2665953592062,
"volume_molar": 7.492044413723879,
"formula_full": "Mg40 O40",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -478.89736547,
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"energy_above_hull": null,
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"energy_uncorrected": -451.41736547,
"band_gap": 1.8772999999999995,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.790000Z",
"spacegroup": 1
},
{
"id": "mp-1180271",
"created_at": "2022-09-04T14:42:00.299472Z",
"structure_string": "Mg1 O2\n1.0\n3.614735 -1.604761 0.000000\n3.614735 1.604761 0.000000\n2.902301 0.000000 2.686673\nMg O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.571214 0.571214 0.571214 O\n0.428786 0.428786 0.428786 O\n",
"nsites": 3,
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"elements": [
"Mg",
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],
"chemical_system": "Mg-O",
"density": 2.999543553257557,
"density_atomic": 0.0962475365768029,
"volume": 31.16962892453961,
"volume_molar": 6.256929760684832,
"formula_full": "Mg1 O2",
"formula_reduced": "MgO2",
"formula_anonymous": "AB2",
"energy": -17.35994139,
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"energy_uncorrected": -16.42994139,
"band_gap": 2.3801,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.954000Z",
"spacegroup": 166
},
{
"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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"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 3.458803979471015,
"density_atomic": 0.10336044914610217,
"volume": 232.1971334129508,
"volume_molar": 5.826349256172037,
"formula_full": "Mg12 O12",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -150.90720915,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:23.359000Z",
"spacegroup": 194
},
{
"id": "mp-1180260",
"created_at": "2022-09-04T14:47:17.993289Z",
"structure_string": "Mg1 O2\n1.0\n1.711037 2.761302 0.000000\n-1.711037 2.761302 0.000000\n0.000000 0.310714 3.572217\nMg O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.371348 0.371348 0.758955 O\n0.628652 0.628652 0.241045 O\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Mg-O",
"density": 2.7697825017806625,
"density_atomic": 0.08887510313374423,
"volume": 33.75523509081539,
"volume_molar": 6.775959236792723,
"formula_full": "Mg1 O2",
"formula_reduced": "MgO2",
"formula_anonymous": "AB2",
"energy": -15.98825309,
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"updated_at": "2021-11-28T01:38:06.386000Z",
"spacegroup": 12
},
{
"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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"formula_full": "Mg6 O6",
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"updated_at": "2021-11-28T01:35:44.380000Z",
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{
"id": "mp-1245393",
"created_at": "2022-09-04T14:45:26.170088Z",
"structure_string": "Mg4 O8\n1.0\n3.145478 0.425714 0.670332\n2.464532 6.739079 0.443784\n0.335560 0.154174 6.896202\nMg O\n4 8\ndirect\n0.147346 0.165807 0.262886 Mg\n0.849759 0.814341 0.765341 Mg\n0.079625 0.623734 0.148574 Mg\n0.914424 0.356158 0.879476 Mg\n0.468669 0.812164 0.562997 O\n0.262836 0.526134 0.840366 O\n0.731275 0.453561 0.187891 O\n0.527611 0.168241 0.465326 O\n0.427328 0.119850 0.659227 O\n0.859242 0.102402 0.055243 O\n0.568304 0.860168 0.368895 O\n0.139810 0.877007 0.972946 O\n",
"nsites": 12,
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"formula_full": "Mg4 O8",
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"updated_at": "2021-11-28T01:37:08.383000Z",
"spacegroup": 2
},
{
"id": "mp-1245128",
"created_at": "2022-09-04T14:44:11.933438Z",
"structure_string": "Mg40 O40\n1.0\n10.340041 0.233760 -0.144144\n0.230482 9.580300 -0.093313\n-0.147975 -0.089482 9.591723\nMg O\n40 40\ndirect\n0.738435 0.770050 0.919426 Mg\n0.199107 0.420062 0.596371 Mg\n0.858060 0.509078 0.172812 Mg\n0.619228 0.809127 0.606991 Mg\n0.440921 0.662601 0.413428 Mg\n0.269929 0.707141 0.069852 Mg\n0.582295 0.017502 0.840049 Mg\n0.580111 0.393572 0.997020 Mg\n0.896010 0.573810 0.555567 Mg\n0.872277 0.925782 0.630308 Mg\n0.330543 0.199808 0.715499 Mg\n0.962697 0.786682 0.372989 Mg\n0.800017 0.451813 0.846611 Mg\n0.114108 0.990330 0.170030 Mg\n0.017255 0.655453 0.988851 Mg\n0.745657 0.929473 0.190438 Mg\n0.124107 0.292422 0.224133 Mg\n0.874399 0.164539 0.228306 Mg\n0.783890 0.186907 0.971952 Mg\n0.748942 0.195806 0.679423 Mg\n0.027809 0.072811 0.444853 Mg\n0.628055 0.303864 0.279738 Mg\n0.352551 0.169963 0.069146 Mg\n0.271618 0.448249 0.891246 Mg\n0.835765 0.320908 0.465929 Mg\n0.552857 0.667168 0.086013 Mg\n0.158391 0.587538 0.353642 Mg\n0.449297 0.667934 0.773797 Mg\n0.052602 0.298054 0.949090 Mg\n0.310325 0.196000 0.415949 Mg\n0.544301 0.417446 0.615875 Mg\n0.378710 0.441131 0.190706 Mg\n0.013018 0.230512 0.677871 Mg\n0.688588 0.664761 0.353746 Mg\n0.255708 0.952808 0.576148 Mg\n0.120317 0.732513 0.712611 Mg\n0.397832 0.899203 0.262862 Mg\n0.599652 0.065183 0.469243 Mg\n0.318912 0.910508 0.901007 Mg\n0.966434 0.974869 0.931870 Mg\n0.754250 0.985255 0.989544 O\n0.490005 0.278382 0.142231 O\n0.941403 0.470890 0.984266 O\n0.699080 0.097749 0.295442 O\n0.533780 0.619049 0.590005 O\n0.535741 0.546379 0.272959 O\n0.543588 0.841699 0.399127 O\n0.808988 0.762083 0.510308 O\n0.286539 0.724376 0.298124 O\n0.922246 0.789919 0.828491 O\n0.145671 0.889632 0.999671 O\n0.022421 0.643897 0.214970 O\n0.275414 0.076748 0.246408 O\n0.226656 0.339768 0.064804 O\n0.018225 0.155921 0.090647 O\n0.813829 0.504374 0.376056 O\n0.299563 0.812761 0.716965 O\n0.657354 0.280181 0.838893 O\n0.374681 0.405485 0.698401 O\n0.413350 0.541150 0.004792 O\n0.922996 0.155672 0.835110 O\n0.394333 0.093271 0.880416 O\n0.420342 0.834098 0.069540 O\n0.952295 0.962454 0.273195 O\n0.664432 0.570820 0.928282 O\n0.639477 0.283302 0.499869 O\n0.065285 0.885650 0.546038 O\n0.681321 0.003890 0.656704 O\n0.759816 0.323335 0.128897 O\n0.089821 0.587530 0.549451 O\n0.733099 0.728860 0.159499 O\n0.153085 0.323769 0.778219 O\n0.991421 0.265412 0.355755 O\n0.572806 0.815422 0.812847 O\n0.865015 0.402597 0.660464 O\n0.259071 0.397633 0.364655 O\n0.178911 0.629319 0.891959 O\n0.416197 0.082329 0.544652 O\n0.886324 0.126762 0.558730 O\n0.174969 0.157667 0.560320 O\n",
"nsites": 80,
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"elements": [
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"density": 2.819875540676471,
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"volume": 949.3614847954266,
"volume_molar": 7.146485616950823,
"formula_full": "Mg40 O40",
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"energy": -478.55769049,
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"updated_at": "2021-11-28T01:36:31.732000Z",
"spacegroup": 1
},
{
"id": "mp-1016843",
"created_at": "2022-09-04T14:39:35.903358Z",
"structure_string": "Mg1 Os1 O3\n1.0\n3.916779 0.000000 0.000000\n0.000000 3.916779 0.000000\n0.000000 0.000000 3.916779\nMg Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 7.25514550317498,
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"volume": 60.0879244515128,
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"formula_full": "Mg1 Os1 O3",
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"formula_anonymous": "ABC3",
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{
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"elements": [
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],
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{
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"formula_full": "Mg4 P8 O24",
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"formula_anonymous": "AB2C6",
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"spacegroup": 15
},
{
"id": "mp-1224699",
"created_at": "2022-09-04T14:44:06.015664Z",
"structure_string": "Mg1 P2 O10\n1.0\n-6.228113 0.124903 -6.053564\n6.353016 -6.353016 0.000000\n-6.363393 -6.363393 0.285552\nMg P O\n1 2 10\ndirect\n0.002045 0.001023 0.001087 Mg\n0.330123 0.665062 0.963494 P\n0.433490 0.716745 0.637535 P\n0.682920 0.841460 0.160115 O\n0.999081 0.159970 0.155289 O\n0.999081 0.839110 0.155289 O\n0.321220 0.160610 0.837031 O\n0.001104 0.844866 0.843922 O\n0.001104 0.156238 0.843922 O\n0.244563 0.622281 0.153617 O\n0.668035 0.834018 0.504839 O\n0.378617 0.823689 0.841930 O\n0.378617 0.554929 0.841930 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-P",
"density": 0.816948405896383,
"density_atomic": 0.02597280026728638,
"volume": 500.52361956419224,
"volume_molar": 23.1863360824635,
"formula_full": "Mg1 P2 O10",
"formula_reduced": "Mg(PO5)2",
"formula_anonymous": "AB2C10",
"energy": -68.33390793,
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"updated_at": "2021-11-28T01:36:33.540000Z",
"spacegroup": 8
}
]
}