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{
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"results": [
{
"id": "mp-579637",
"created_at": "2022-09-04T14:41:47.089637Z",
"structure_string": "K16 In16 Sb24\n1.0\n7.726253 0.000000 0.000000\n0.000000 15.565847 0.000000\n0.000000 0.121165 17.093669\nK In Sb\n16 16 24\ndirect\n0.464630 0.922377 0.887344 K\n0.054765 0.441375 0.102354 K\n0.466490 0.141876 0.508357 K\n0.948552 0.345864 0.522388 K\n0.966490 0.858124 0.991643 K\n0.554765 0.558625 0.397646 K\n0.964630 0.077623 0.612656 K\n0.533510 0.858124 0.491643 K\n0.035370 0.922377 0.387344 K\n0.445235 0.441375 0.602354 K\n0.535370 0.077623 0.112656 K\n0.551448 0.345864 0.022388 K\n0.033510 0.141876 0.008357 K\n0.945235 0.558625 0.897646 K\n0.051448 0.654136 0.477612 K\n0.448552 0.654136 0.977612 K\n0.263812 0.592214 0.740409 In\n0.763812 0.407786 0.759591 In\n0.236188 0.592214 0.240409 In\n0.779970 0.683428 0.664461 In\n0.786758 0.907207 0.728482 In\n0.213242 0.092793 0.271518 In\n0.736188 0.407786 0.259591 In\n0.720030 0.683428 0.164461 In\n0.713242 0.907207 0.228482 In\n0.286758 0.092793 0.771518 In\n0.220030 0.316572 0.335539 In\n0.737993 0.182199 0.326935 In\n0.762007 0.182199 0.826935 In\n0.237993 0.817801 0.173065 In\n0.279970 0.316572 0.835539 In\n0.262007 0.817801 0.673065 In\n0.836841 0.250406 0.173007 Sb\n0.463992 0.975049 0.668308 Sb\n0.536008 0.024951 0.331692 Sb\n0.712391 0.750041 0.322319 Sb\n0.036008 0.975049 0.168308 Sb\n0.336841 0.749594 0.326993 Sb\n0.032635 0.478751 0.341988 Sb\n0.532635 0.521249 0.158012 Sb\n0.944903 0.838395 0.588062 Sb\n0.212391 0.249959 0.177681 Sb\n0.055097 0.161605 0.411938 Sb\n0.436164 0.667042 0.603405 Sb\n0.936164 0.332958 0.896595 Sb\n0.163159 0.749594 0.826993 Sb\n0.287609 0.249959 0.677681 Sb\n0.555097 0.838395 0.088062 Sb\n0.787609 0.750041 0.822319 Sb\n0.963992 0.024951 0.831692 Sb\n0.444903 0.161605 0.911938 Sb\n0.467365 0.478751 0.841988 Sb\n0.063836 0.667042 0.103405 Sb\n0.967365 0.521249 0.658012 Sb\n0.663159 0.250406 0.673007 Sb\n0.563836 0.332958 0.396595 Sb\n",
"nsites": 56,
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"elements": [
"K",
"In",
"Sb"
],
"chemical_system": "In-K-Sb",
"density": 4.3496051277841605,
"density_atomic": 0.027240247823752287,
"volume": 2055.7815906201295,
"volume_molar": 22.107510911662708,
"formula_full": "K16 In16 Sb24",
"formula_reduced": "K2In2Sb3",
"formula_anonymous": "A2B2C3",
"energy": -184.72438848,
"energy_per_atom": -3.2986497942857143,
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"updated_at": "2021-11-28T01:35:21.703000Z",
"spacegroup": 14
},
{
"id": "mp-1037499",
"created_at": "2022-09-04T14:41:47.102132Z",
"structure_string": "Hf1 Mg30 Fe1 O32\n1.0\n8.601983 0.000000 0.000000\n0.000000 8.601983 0.000000\n0.000000 0.000000 8.627637\nHf Mg Fe O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.253619 0.240302 Mg\n0.000000 0.253619 0.759698 Mg\n0.000000 0.746381 0.240302 Mg\n0.000000 0.746381 0.759698 Mg\n0.500000 0.250523 0.248146 Mg\n0.500000 0.250523 0.751854 Mg\n0.500000 0.749477 0.248146 Mg\n0.500000 0.749477 0.751854 Mg\n0.253619 0.000000 0.240302 Mg\n0.253619 0.000000 0.759698 Mg\n0.250523 0.500000 0.248146 Mg\n0.250523 0.500000 0.751854 Mg\n0.746381 0.000000 0.240302 Mg\n0.746381 0.000000 0.759698 Mg\n0.749477 0.500000 0.248146 Mg\n0.749477 0.500000 0.751854 Mg\n0.250272 0.250272 0.000000 Mg\n0.256012 0.256012 0.500000 Mg\n0.250272 0.749728 0.000000 Mg\n0.256012 0.743988 0.500000 Mg\n0.749728 0.250272 0.000000 Mg\n0.743988 0.256012 0.500000 Mg\n0.749728 0.749728 0.000000 Mg\n0.743988 0.743988 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.262584 0.000000 0.000000 O\n0.246007 0.000000 0.500000 O\n0.251571 0.500000 0.000000 O\n0.249384 0.500000 0.500000 O\n0.737416 0.000000 0.000000 O\n0.753993 0.000000 0.500000 O\n0.748429 0.500000 0.000000 O\n0.750616 0.500000 0.500000 O\n0.249000 0.249000 0.250960 O\n0.249000 0.249000 0.749040 O\n0.249000 0.751000 0.250960 O\n0.249000 0.751000 0.749040 O\n0.751000 0.249000 0.250960 O\n0.751000 0.249000 0.749040 O\n0.751000 0.751000 0.250960 O\n0.751000 0.751000 0.749040 O\n0.000000 0.000000 0.263763 O\n0.000000 0.000000 0.736237 O\n0.000000 0.500000 0.253666 O\n0.000000 0.500000 0.746334 O\n0.500000 0.000000 0.253666 O\n0.500000 0.000000 0.746334 O\n0.500000 0.500000 0.251522 O\n0.500000 0.500000 0.748478 O\n0.000000 0.262584 0.000000 O\n0.000000 0.246007 0.500000 O\n0.000000 0.737416 0.000000 O\n0.000000 0.753993 0.500000 O\n0.500000 0.251571 0.000000 O\n0.500000 0.249384 0.500000 O\n0.500000 0.748429 0.000000 O\n0.500000 0.750616 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Hf-Mg-O",
"density": 3.837860817622549,
"density_atomic": 0.10025151626123216,
"volume": 638.3943344381033,
"volume_molar": 6.00703209745746,
"formula_full": "Hf1 Mg30 Fe1 O32",
"formula_reduced": "HfMg30FeO32",
"formula_anonymous": "ABC30D32",
"energy": -413.79925138,
"energy_per_atom": -6.4656133028125,
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"energy_uncorrected": -389.55925138,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:25.150000Z",
"spacegroup": 123
},
{
"id": "mp-1176215",
"created_at": "2022-09-04T14:41:47.161874Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.983733 0.000000 0.000000\n-0.111897 5.061583 0.000000\n-0.883786 -0.890272 19.064190\nLi Mn Co O\n9 2 5 16\ndirect\n0.011430 0.606105 0.873659 Li\n0.492229 0.754375 0.749582 Li\n0.997819 0.874333 0.626136 Li\n0.497529 0.000269 0.501186 Li\n0.000621 0.125671 0.374959 Li\n0.502922 0.248086 0.250450 Li\n0.991904 0.381435 0.126658 Li\n0.504184 0.491752 0.995547 Li\n0.488308 0.140927 0.876624 Li\n0.005239 0.004442 0.996305 Mn\n0.507453 0.626139 0.375907 Mn\n0.997537 0.249605 0.754942 Co\n0.493133 0.369463 0.625834 Co\n0.990076 0.498952 0.501602 Co\n0.001152 0.750913 0.248309 Co\n0.507692 0.868416 0.123950 Co\n0.486968 0.837799 0.945107 O\n0.999939 0.971560 0.804446 O\n0.535221 0.082002 0.687243 O\n0.986891 0.209467 0.562326 O\n0.527409 0.332096 0.438962 O\n0.044084 0.454452 0.310385 O\n0.489498 0.582233 0.186409 O\n0.038133 0.711481 0.064381 O\n0.472362 0.430971 0.807435 O\n0.004910 0.529039 0.688924 O\n0.457040 0.665666 0.563528 O\n0.970860 0.793027 0.440168 O\n0.514569 0.918735 0.311775 O\n0.965815 0.042787 0.185712 O\n0.523636 0.150931 0.058065 O\n0.993444 0.296874 0.943482 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.169880379711633,
"density_atomic": 0.11114381510212287,
"volume": 287.91525619844225,
"volume_molar": 5.418331874307755,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.17698803,
"energy_per_atom": -6.5055308759375,
"energy_above_hull": null,
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"energy_uncorrected": -185.65898803,
"band_gap": 0.1829,
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"updated_at": "2021-11-28T01:35:27.021000Z",
"spacegroup": 1
},
{
"id": "mp-559909",
"created_at": "2022-09-04T14:41:47.048585Z",
"structure_string": "Sr6 Ru4 O14\n1.0\n2.796188 -10.402131 0.000000\n2.796188 10.402131 0.000000\n0.000000 0.000000 5.593237\nSr Ru O\n6 4 14\ndirect\n0.185826 0.814174 0.000000 Sr\n0.814174 0.185826 0.000000 Sr\n0.314174 0.685826 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.685826 0.314174 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.902367 0.097633 0.500000 Ru\n0.402367 0.597633 0.000000 Ru\n0.597633 0.402367 0.000000 Ru\n0.097633 0.902367 0.500000 Ru\n0.190420 0.383272 0.287056 O\n0.309580 0.116728 0.212944 O\n0.616728 0.809580 0.712944 O\n0.383272 0.190420 0.712944 O\n0.804778 0.195222 0.500000 O\n0.809580 0.616728 0.287056 O\n0.195222 0.804778 0.500000 O\n0.695222 0.304778 0.000000 O\n0.690420 0.883272 0.212944 O\n0.304778 0.695222 0.000000 O\n0.000000 0.000000 0.500000 O\n0.883272 0.690420 0.787056 O\n0.500000 0.500000 0.000000 O\n0.116728 0.309580 0.787056 O\n",
"nsites": 24,
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"elements": [
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"Ru",
"O"
],
"chemical_system": "O-Ru-Sr",
"density": 5.8893835789141695,
"density_atomic": 0.07376143170701117,
"volume": 325.3732939367384,
"volume_molar": 8.164349065132889,
"formula_full": "Sr6 Ru4 O14",
"formula_reduced": "Sr3Ru2O7",
"formula_anonymous": "A2B3C7",
"energy": -173.16758314,
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"updated_at": "2021-11-28T01:35:23.025000Z",
"spacegroup": 68
},
{
"id": "mp-1227699",
"created_at": "2022-09-04T14:41:47.050756Z",
"structure_string": "Ca4 La2 Ga2 Cu4 O14\n1.0\n-5.415687 0.000000 0.000000\n-0.006799 -5.573575 0.000000\n2.684554 2.697072 11.198225\nCa La Ga Cu O\n4 2 2 4 14\ndirect\n0.654026 0.615238 0.299620 Ca\n0.156269 0.189734 0.303295 Ca\n0.851371 0.817292 0.696412 Ca\n0.498582 0.509850 0.009064 Ca\n0.350082 0.374153 0.703219 La\n0.995501 0.000284 0.002398 La\n0.280110 0.813293 0.495714 Ga\n0.775504 0.178979 0.495979 Ga\n0.418516 0.928198 0.850862 Cu\n0.570703 0.076537 0.155494 Cu\n0.070406 0.581188 0.154592 Cu\n0.919276 0.422167 0.852628 Cu\n0.270287 0.756242 0.642128 O\n0.620767 0.247597 0.355250 O\n0.123121 0.608026 0.355846 O\n0.776072 0.389490 0.641173 O\n0.179816 0.673565 0.862121 O\n0.312109 0.321667 0.135181 O\n0.811354 0.318449 0.135928 O\n0.673764 0.679614 0.862121 O\n0.666196 0.172801 0.846063 O\n0.819630 0.827733 0.150337 O\n0.318877 0.825091 0.149911 O\n0.167776 0.174294 0.845971 O\n0.636287 0.867357 0.500865 O\n0.134195 0.131160 0.497826 O\n",
"nsites": 26,
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"elements": [
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"La",
"Ga",
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"O"
],
"chemical_system": "Ca-Cu-Ga-La-O",
"density": 5.186463744921034,
"density_atomic": 0.07691955318688808,
"volume": 338.015484006114,
"volume_molar": 7.82914162978595,
"formula_full": "Ca4 La2 Ga2 Cu4 O14",
"formula_reduced": "Ca2LaGaCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -174.29898885,
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"updated_at": "2021-11-28T01:35:26.706000Z",
"spacegroup": 1
},
{
"id": "mp-1204478",
"created_at": "2022-09-04T14:41:47.057375Z",
"structure_string": "Fe4 H64 C16 N8 Cl20\n1.0\n10.859506 0.000000 0.000000\n0.000000 16.021865 0.000000\n-4.577017 0.000000 10.581090\nFe H C N Cl\n4 64 16 8 20\ndirect\n0.235170 0.876168 0.360565 Fe\n0.764830 0.376168 0.139435 Fe\n0.764830 0.123832 0.639435 Fe\n0.235170 0.623832 0.860565 Fe\n0.607514 0.724044 0.327748 H\n0.392486 0.224044 0.172252 H\n0.392486 0.275956 0.672252 H\n0.607514 0.775956 0.827748 H\n0.607586 0.779033 0.201473 H\n0.392414 0.279033 0.298527 H\n0.392414 0.220967 0.798527 H\n0.607586 0.720967 0.701473 H\n0.647826 0.095523 0.042103 H\n0.352174 0.595523 0.457897 H\n0.352174 0.904477 0.957897 H\n0.647826 0.404477 0.542103 H\n0.680789 0.993177 0.058729 H\n0.319211 0.493177 0.441271 H\n0.319211 0.006823 0.941271 H\n0.680789 0.506823 0.558729 H\n0.835271 0.819749 0.315682 H\n0.164729 0.319749 0.184318 H\n0.164729 0.180251 0.684318 H\n0.835271 0.680251 0.815682 H\n0.729768 0.850061 0.395679 H\n0.270232 0.350061 0.104321 H\n0.270232 0.149939 0.604321 H\n0.729768 0.649939 0.895679 H\n0.836931 0.760431 0.448659 H\n0.163069 0.260431 0.051341 H\n0.163069 0.239569 0.551341 H\n0.836931 0.739569 0.948659 H\n0.778772 0.633072 0.318176 H\n0.221228 0.133072 0.181824 H\n0.221228 0.366928 0.681824 H\n0.778772 0.866928 0.818176 H\n0.628243 0.631577 0.176942 H\n0.371757 0.131577 0.323058 H\n0.371757 0.368423 0.823058 H\n0.628243 0.868423 0.676942 H\n0.771367 0.689418 0.180656 H\n0.228633 0.189418 0.319344 H\n0.228633 0.310582 0.819344 H\n0.771367 0.810582 0.680656 H\n0.785186 0.121259 0.262083 H\n0.214814 0.621259 0.237917 H\n0.214814 0.878741 0.737917 H\n0.785186 0.378741 0.762083 H\n0.651605 0.048667 0.237332 H\n0.348395 0.548667 0.262668 H\n0.348395 0.951333 0.762668 H\n0.651605 0.451333 0.737332 H\n0.820434 0.011776 0.280085 H\n0.179566 0.511776 0.219915 H\n0.179566 0.988224 0.719915 H\n0.820434 0.488224 0.780085 H\n0.915720 0.015346 0.114777 H\n0.084280 0.515346 0.385223 H\n0.084280 0.984654 0.885223 H\n0.915720 0.484654 0.614777 H\n0.817853 0.063968 0.965233 H\n0.182147 0.563968 0.534767 H\n0.182147 0.936032 0.034767 H\n0.817853 0.436032 0.465233 H\n0.888155 0.125976 0.105164 H\n0.111845 0.625976 0.394836 H\n0.111845 0.874024 0.894836 H\n0.888155 0.374024 0.605164 H\n0.775304 0.797656 0.366553 C\n0.224696 0.297656 0.133447 C\n0.224696 0.202344 0.633447 C\n0.775304 0.702344 0.866553 C\n0.714808 0.668830 0.235490 C\n0.285192 0.168830 0.264510 C\n0.285192 0.331170 0.764510 C\n0.714808 0.831170 0.735490 C\n0.746469 0.059010 0.227787 C\n0.253531 0.559010 0.272213 C\n0.253531 0.940990 0.772213 C\n0.746469 0.440990 0.727787 C\n0.844747 0.065288 0.067108 C\n0.155253 0.565288 0.432892 C\n0.155253 0.934712 0.932892 C\n0.844747 0.434712 0.567108 C\n0.665502 0.743865 0.280015 N\n0.334498 0.243865 0.219985 N\n0.334498 0.256135 0.719985 N\n0.665502 0.756135 0.780015 N\n0.721608 0.052538 0.091649 N\n0.278392 0.552538 0.408351 N\n0.278392 0.947462 0.908351 N\n0.721608 0.447462 0.591649 N\n0.158800 0.992429 0.410976 Cl\n0.841200 0.492429 0.089024 Cl\n0.841200 0.007571 0.589024 Cl\n0.158800 0.507571 0.910976 Cl\n0.307734 0.790801 0.523661 Cl\n0.692266 0.290801 0.976339 Cl\n0.692266 0.209199 0.476339 Cl\n0.307734 0.709199 0.023661 Cl\n0.066228 0.817036 0.203737 Cl\n0.933772 0.317036 0.296263 Cl\n0.933772 0.182964 0.796263 Cl\n0.066228 0.682964 0.703737 Cl\n0.399012 0.905419 0.299327 Cl\n0.600988 0.405419 0.200673 Cl\n0.600988 0.094581 0.700673 Cl\n0.399012 0.594581 0.799327 Cl\n0.600227 0.866335 0.014253 Cl\n0.399773 0.366335 0.485747 Cl\n0.399773 0.133665 0.985747 Cl\n0.600227 0.633665 0.514253 Cl\n",
"nsites": 112,
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"elements": [
"Fe",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Fe-H-N",
"density": 1.1736283208399054,
"density_atomic": 0.06083653586313657,
"volume": 1840.9989722617577,
"volume_molar": 9.898888348192537,
"formula_full": "Fe4 H64 C16 N8 Cl20",
"formula_reduced": "FeH16C4N2Cl5",
"formula_anonymous": "AB2C4D5E16",
"energy": -563.2355511,
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