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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10228",
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"results": [
{
"id": "mp-1190649",
"created_at": "2022-09-04T14:39:49.648296Z",
"structure_string": "Mg12 O12\n1.0\n1.736931 12.774891 0.000000\n-1.736931 12.774891 0.000000\n0.000000 0.580002 7.554840\nMg O\n12 12\ndirect\n0.968074 0.968074 0.155152 Mg\n0.686812 0.686812 0.073187 Mg\n0.851548 0.851548 0.536916 Mg\n0.714164 0.714164 0.627314 Mg\n0.551220 0.551220 0.442630 Mg\n0.011763 0.011763 0.739695 Mg\n0.127631 0.127631 0.751537 Mg\n0.421881 0.421881 0.820140 Mg\n0.256548 0.256548 0.358360 Mg\n0.436580 0.436580 0.444184 Mg\n0.141336 0.141336 0.349246 Mg\n0.567462 0.567462 0.055485 Mg\n0.503048 0.503048 0.233592 O\n0.779621 0.779621 0.456818 O\n0.618634 0.618634 0.243805 O\n0.913384 0.913384 0.354614 O\n0.943479 0.943479 0.916976 O\n0.661657 0.661657 0.835093 O\n0.211488 0.211488 0.160633 O\n0.078588 0.078588 0.542293 O\n0.371026 0.371026 0.640450 O\n0.062860 0.062860 0.929568 O\n0.190985 0.190985 0.541487 O\n0.488400 0.488400 0.633365 O\n",
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],
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"formula_full": "Mg12 O12",
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"energy": -148.17398123,
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"spacegroup": 8
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{
"id": "mp-1009127",
"created_at": "2022-09-04T14:41:22.247816Z",
"structure_string": "Mg1 O1\n1.0\n2.661370 0.000000 0.000000\n0.000000 2.661370 0.000000\n0.000000 0.000000 2.661370\nMg O\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 O\n",
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"elements": [
"Mg",
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],
"chemical_system": "Mg-O",
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"volume": 18.85019169623335,
"volume_molar": 5.6759253873850195,
"formula_full": "Mg1 O1",
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"formula_anonymous": "AB",
"energy": -11.15817355,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.700000Z",
"spacegroup": 221
},
{
"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,
"nelements": 2,
"elements": [
"Mg",
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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,
"energy_per_atom": -5.329417696666667,
"energy_above_hull": null,
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"energy_uncorrected": -14.61425309,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9998622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.386000Z",
"spacegroup": 12
},
{
"id": "mp-1009129",
"created_at": "2022-09-04T14:43:05.535841Z",
"structure_string": "Mg1 O1\n1.0\n1.469010 -2.544401 0.000000\n1.469010 2.544401 0.000000\n0.000000 0.000000 2.679680\nMg O\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.500000 O\n",
"nsites": 2,
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"elements": [
"Mg",
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],
"chemical_system": "Mg-O",
"density": 3.34101416919779,
"density_atomic": 0.09984050185595919,
"volume": 20.031950589405273,
"volume_molar": 6.031761307338177,
"formula_full": "Mg1 O1",
"formula_reduced": "MgO",
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"energy": -11.98005565,
"energy_per_atom": -5.990027825,
"energy_above_hull": null,
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"energy_uncorrected": -11.29305565,
"band_gap": 3.0483,
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"is_magnetic": false,
"total_magnetization": 7.81e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.328000Z",
"spacegroup": 187
},
{
"id": "mp-1245039",
"created_at": "2022-09-04T14:42:55.836042Z",
"structure_string": "Mg40 O40\n1.0\n9.735118 0.305524 -0.174677\n0.333557 10.453461 0.220825\n-0.166127 0.235049 8.976262\nMg O\n40 40\ndirect\n0.549554 0.768094 0.116459 Mg\n0.240084 0.619449 0.680707 Mg\n0.849022 0.390367 0.958419 Mg\n0.542005 0.871968 0.555288 Mg\n0.357782 0.387847 0.542700 Mg\n0.226584 0.768705 0.103543 Mg\n0.538396 0.318899 0.863702 Mg\n0.542662 0.602673 0.704194 Mg\n0.217659 0.180536 0.408458 Mg\n0.788734 0.876334 0.676314 Mg\n0.244550 0.352471 0.837142 Mg\n0.239443 0.891631 0.555205 Mg\n0.950385 0.629940 0.659300 Mg\n0.054271 0.945763 0.254804 Mg\n0.088202 0.566322 0.968097 Mg\n0.899126 0.634153 0.199674 Mg\n0.038597 0.220036 0.135950 Mg\n0.877207 0.893032 0.982111 Mg\n0.743645 0.639880 0.894002 Mg\n0.367192 0.966235 0.263187 Mg\n0.851633 0.115000 0.463035 Mg\n0.725665 0.890120 0.295064 Mg\n0.573978 0.032453 0.940647 Mg\n0.393548 0.555473 0.975563 Mg\n0.674972 0.358543 0.613690 Mg\n0.691510 0.247669 0.146131 Mg\n0.085142 0.693701 0.396590 Mg\n0.398805 0.830358 0.832772 Mg\n0.355821 0.275603 0.125851 Mg\n0.560604 0.132882 0.482101 Mg\n0.565656 0.502294 0.235654 Mg\n0.246686 0.497938 0.253064 Mg\n0.029943 0.329766 0.678053 Mg\n0.833866 0.381144 0.379305 Mg\n0.368144 0.114270 0.700214 Mg\n0.076430 0.858132 0.801455 Mg\n0.383216 0.701067 0.391612 Mg\n0.723381 0.635023 0.435739 Mg\n0.236749 0.039754 0.970232 Mg\n0.854253 0.160916 0.811303 Mg\n0.695717 0.914676 0.074405 O\n0.532053 0.376367 0.083001 O\n0.086474 0.495823 0.752343 O\n0.023765 0.112583 0.352449 O\n0.395342 0.749115 0.614135 O\n0.259124 0.564005 0.463996 O\n0.527674 0.835433 0.335079 O\n0.691486 0.718826 0.620549 O\n0.225713 0.842935 0.332754 O\n0.894705 0.751791 0.827550 O\n0.104223 0.633064 0.185329 O\n0.894792 0.553848 0.009854 O\n0.374905 0.043658 0.472975 O\n0.238308 0.427186 0.037754 O\n0.233562 0.124918 0.171298 O\n0.916153 0.553767 0.445786 O\n0.237869 0.968270 0.757989 O\n0.697331 0.457399 0.796560 O\n0.393366 0.474569 0.760909 O\n0.378522 0.189494 0.914111 O\n0.077357 0.920515 0.035111 O\n0.694868 0.186895 0.940128 O\n0.388872 0.904871 0.049268 O\n0.916719 0.816600 0.294477 O\n0.540905 0.681791 0.911298 O\n0.689561 0.217322 0.357141 O\n0.904241 0.991734 0.776431 O\n0.714158 0.980047 0.492702 O\n0.399270 0.624475 0.188587 O\n0.089280 0.763623 0.603350 O\n0.696897 0.642039 0.215695 O\n0.215698 0.262153 0.626992 O\n0.870531 0.327365 0.174754 O\n0.532706 0.964034 0.747801 O\n0.619977 0.480619 0.451287 O\n0.324814 0.326501 0.335791 O\n0.235148 0.697539 0.895982 O\n0.517336 0.253040 0.639992 O\n0.001647 0.258594 0.902512 O\n0.859909 0.268121 0.595210 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 2.9362748446515363,
"density_atomic": 0.08774555845341668,
"volume": 911.7270595806997,
"volume_molar": 6.8631858593698505,
"formula_full": "Mg40 O40",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -485.85440462,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:57.165000Z",
"spacegroup": 1
},
{
"id": "mp-1065577",
"created_at": "2022-09-04T14:46:53.857008Z",
"structure_string": "Mg2 O2\n1.0\n1.762344 -3.052470 0.000000\n1.762344 3.052470 0.000000\n0.000000 0.000000 4.231065\nMg O\n2 2\ndirect\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.750000 O\n0.666667 0.333333 0.250000 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.94042273429827,
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"volume": 45.522046864356824,
"volume_molar": 6.853504347511836,
"formula_full": "Mg2 O2",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -25.16086504,
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"band_gap": 3.2709999999999995,
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"total_magnetization": 9.47e-05,
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"updated_at": "2021-11-28T01:37:46.646000Z",
"spacegroup": 194
},
{
"id": "mp-1180973",
"created_at": "2022-09-04T14:46:17.421046Z",
"structure_string": "Mg8 O8\n1.0\n20.000908 -1.497455 0.000000\n20.000908 1.497455 0.000000\n19.888795 0.000000 2.591243\nMg O\n8 8\ndirect\n0.375606 0.375606 0.375606 Mg\n0.624394 0.624394 0.624394 Mg\n0.792271 0.792271 0.792271 Mg\n0.207729 0.207729 0.207729 Mg\n0.915440 0.915440 0.915440 Mg\n0.084560 0.084560 0.084560 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.146135 0.146135 0.146135 O\n0.853865 0.853865 0.853865 O\n0.438417 0.438417 0.438417 O\n0.561583 0.561583 0.561583 O\n0.312875 0.312875 0.312875 O\n0.687125 0.687125 0.687125 O\n0.269236 0.269236 0.269236 O\n0.730764 0.730764 0.730764 O\n",
"nsites": 16,
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],
"chemical_system": "Mg-O",
"density": 3.449450480909065,
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"formula_full": "Mg8 O8",
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"updated_at": "2021-11-28T01:37:32.589000Z",
"spacegroup": 166
},
{
"id": "mp-1191789",
"created_at": "2022-09-04T14:42:05.421033Z",
"structure_string": "Mg12 O12\n1.0\n4.362506 7.567035 0.000000\n-4.362506 7.567035 0.000000\n0.000000 0.026212 5.679561\nMg O\n12 12\ndirect\n0.176542 0.380611 0.423245 Mg\n0.619389 0.823458 0.076755 Mg\n0.823458 0.619389 0.576755 Mg\n0.380611 0.176542 0.923245 Mg\n0.037782 0.829603 0.424627 Mg\n0.170397 0.962218 0.075373 Mg\n0.962218 0.170397 0.575373 Mg\n0.829603 0.037782 0.924627 Mg\n0.058728 0.615986 0.922836 Mg\n0.384014 0.941272 0.577164 Mg\n0.941272 0.384014 0.077164 Mg\n0.615986 0.058728 0.422836 Mg\n0.040506 0.824999 0.070693 O\n0.175001 0.959494 0.429307 O\n0.959494 0.175001 0.929307 O\n0.824999 0.040506 0.570693 O\n0.181513 0.379381 0.073400 O\n0.620619 0.818487 0.426600 O\n0.818487 0.620619 0.926600 O\n0.379381 0.181513 0.573400 O\n0.063635 0.616731 0.572926 O\n0.383269 0.936365 0.927074 O\n0.936365 0.383269 0.427074 O\n0.616731 0.063635 0.072926 O\n",
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"formula_full": "Mg12 O12",
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"energy": -147.88486768,
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"updated_at": "2021-11-28T01:35:43.196000Z",
"spacegroup": 15
},
{
"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,
"energy_per_atom": -5.986217068375,
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"energy_uncorrected": -451.41736547,
"band_gap": 1.8772999999999995,
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"updated_at": "2021-11-28T01:37:37.790000Z",
"spacegroup": 1
},
{
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],
"chemical_system": "Mg-O",
"density": 3.182351590653726,
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"volume": 117.51644258619102,
"volume_molar": 5.897504657237507,
"formula_full": "Mg4 O8",
"formula_reduced": "MgO2",
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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",
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"formula_full": "Mg12 O12",
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"updated_at": "2021-11-28T01:37:23.359000Z",
"spacegroup": 194
},
{
"id": "mp-1192043",
"created_at": "2022-09-04T14:45:32.524681Z",
"structure_string": "Mg12 O12\n1.0\n-2.110418 3.070326 10.797261\n2.110418 -3.070326 10.797261\n2.110418 3.070326 -10.797261\nMg O\n12 12\ndirect\n0.879928 0.547611 0.332318 Mg\n0.120072 0.452389 0.667682 Mg\n0.784707 0.952389 0.832318 Mg\n0.215293 0.047611 0.167682 Mg\n0.043717 0.709381 0.334337 Mg\n0.956283 0.290619 0.665663 Mg\n0.624956 0.790619 0.834337 Mg\n0.375044 0.209381 0.165663 Mg\n0.792923 0.128219 0.664704 Mg\n0.207077 0.871781 0.335296 Mg\n0.536485 0.371781 0.164704 Mg\n0.463515 0.628219 0.835296 Mg\n0.793567 0.628332 0.165235 O\n0.206433 0.371668 0.834765 O\n0.536902 0.871668 0.665235 O\n0.463098 0.128332 0.334765 O\n0.875314 0.047568 0.827745 O\n0.124686 0.952432 0.172255 O\n0.780177 0.452432 0.327745 O\n0.219823 0.547568 0.672255 O\n0.043768 0.209389 0.834378 O\n0.956232 0.790611 0.165622 O\n0.624989 0.290611 0.334378 O\n0.375011 0.709389 0.665622 O\n",
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"elements": [
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],
"chemical_system": "Mg-O",
"density": 2.8698304560973353,
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"volume": 279.850806992494,
"volume_molar": 7.02208729795163,
"formula_full": "Mg12 O12",
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"energy": -150.34436405,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:12.877000Z",
"spacegroup": 72
}
]
}