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{
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"results": [
{
"id": "mp-31096",
"created_at": "2022-09-04T14:47:17.911523Z",
"structure_string": "Li6 Al2 H12\n1.0\n3.911904 -4.008153 0.000000\n3.911904 4.008153 0.000000\n-0.194867 0.000000 5.597349\nLi Al H\n6 2 12\ndirect\n0.566968 0.748774 0.061007 Li\n0.748774 0.061007 0.566968 Li\n0.433032 0.251226 0.938993 Li\n0.251226 0.938993 0.433032 Li\n0.061007 0.566968 0.748774 Li\n0.938993 0.433032 0.251226 Li\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.951734 0.089060 0.295345 H\n0.048266 0.910940 0.704655 H\n0.426469 0.205037 0.569523 H\n0.205037 0.569523 0.426469 H\n0.569523 0.426469 0.205037 H\n0.573531 0.794963 0.430477 H\n0.794963 0.430477 0.573531 H\n0.430477 0.573531 0.794963 H\n0.910940 0.704655 0.048266 H\n0.295345 0.951734 0.089060 H\n0.089060 0.295345 0.951734 H\n0.704655 0.048266 0.910940 H\n",
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"formula_full": "Li6 Al2 H12",
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},
{
"id": "mp-1180260",
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"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",
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"elements": [
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],
"chemical_system": "Mg-O",
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"density_atomic": 0.08887510313374423,
"volume": 33.75523509081539,
"volume_molar": 6.775959236792723,
"formula_full": "Mg1 O2",
"formula_reduced": "MgO2",
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"energy": -15.98825309,
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"updated_at": "2021-11-28T01:38:06.386000Z",
"spacegroup": 12
},
{
"id": "mp-1195382",
"created_at": "2022-09-04T14:47:17.894030Z",
"structure_string": "Li4 Sn2 H28 Se6 O14\n1.0\n7.559669 0.000000 0.000000\n2.540614 9.225844 0.000000\n3.404835 1.513295 10.046058\nLi Sn H Se O\n4 2 28 6 14\ndirect\n0.690092 0.085574 0.217874 Li\n0.309908 0.914426 0.782126 Li\n0.057164 0.256202 0.130387 Li\n0.942836 0.743798 0.869613 Li\n0.592077 0.375427 0.623049 Sn\n0.407923 0.624573 0.376951 Sn\n0.792138 0.223671 0.343158 H\n0.207862 0.776329 0.656842 H\n0.227078 0.437127 0.195580 H\n0.772922 0.562873 0.804420 H\n0.376384 0.023530 0.396409 H\n0.623616 0.976470 0.603591 H\n0.892311 0.822703 0.164786 H\n0.107689 0.177297 0.835214 H\n0.689424 0.056697 0.981156 H\n0.310576 0.943303 0.018844 H\n0.223828 0.007183 0.227144 H\n0.776172 0.992817 0.772856 H\n0.002113 0.405331 0.900589 H\n0.997887 0.594669 0.099411 H\n0.599863 0.223023 0.991760 H\n0.400137 0.776977 0.008240 H\n0.397323 0.175451 0.417877 H\n0.602677 0.824549 0.582123 H\n0.705070 0.337941 0.232635 H\n0.294930 0.662059 0.767365 H\n0.213214 0.349388 0.904233 H\n0.786786 0.650612 0.095767 H\n0.016699 0.444015 0.287337 H\n0.983301 0.555985 0.712663 H\n0.376852 0.090339 0.121457 H\n0.623148 0.909661 0.878543 H\n0.944416 0.862096 0.282776 H\n0.055584 0.137904 0.717224 H\n0.715358 0.597566 0.454826 Se\n0.284642 0.402434 0.545174 Se\n0.485851 0.444339 0.852837 Se\n0.514149 0.555661 0.147163 Se\n0.831538 0.144707 0.568046 Se\n0.168462 0.855293 0.431954 Se\n0.797028 0.243306 0.247134 O\n0.202972 0.756694 0.752866 O\n0.623321 0.125919 0.046937 O\n0.376679 0.874081 0.953063 O\n0.452636 0.100245 0.359417 O\n0.547364 0.899755 0.640583 O\n0.876039 0.902817 0.214795 O\n0.123961 0.097183 0.785205 O\n0.100007 0.423835 0.198879 O\n0.899993 0.576165 0.801121 O\n0.087473 0.318782 0.935717 O\n0.912527 0.681218 0.064283 O\n0.247982 0.070496 0.138554 O\n0.752018 0.929504 0.861446 O\n",
"nsites": 54,
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"elements": [
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"Sn",
"H",
"Se",
"O"
],
"chemical_system": "H-Li-O-Se-Sn",
"density": 2.349023625278428,
"density_atomic": 0.07707068011357493,
"volume": 700.6555530640588,
"volume_molar": 7.813789564495207,
"formula_full": "Li4 Sn2 H28 Se6 O14",
"formula_reduced": "Li2SnH14Se3O7",
"formula_anonymous": "AB2C3D7E14",
"energy": -267.77728432,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:05.255000Z",
"spacegroup": 2
},
{
"id": "mp-1218465",
"created_at": "2022-09-04T14:47:17.894973Z",
"structure_string": "Sr1 Ca3 Ru4 O12\n1.0\n7.792950 0.000000 0.000000\n0.000000 5.473169 0.000000\n0.000000 0.007900 5.609544\nSr Ca Ru O\n1 3 4 12\ndirect\n0.500000 0.490292 0.544095 Sr\n0.500000 0.011800 0.050424 Ca\n0.000000 0.511355 0.447377 Ca\n0.000000 0.989661 0.949488 Ca\n0.247445 0.000320 0.500071 Ru\n0.752194 0.499611 0.999856 Ru\n0.752555 0.000320 0.500071 Ru\n0.247806 0.499611 0.999856 Ru\n0.294282 0.195455 0.800952 O\n0.712399 0.292347 0.288453 O\n0.799553 0.798592 0.203612 O\n0.199643 0.699665 0.703647 O\n0.200447 0.798592 0.203612 O\n0.800357 0.699665 0.703647 O\n0.705718 0.195455 0.800952 O\n0.287601 0.292347 0.288453 O\n0.500000 0.591832 0.989508 O\n0.500000 0.932288 0.471819 O\n0.000000 0.408755 0.025544 O\n0.000000 0.092036 0.528563 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ca",
"Ru",
"O"
],
"chemical_system": "Ca-O-Ru-Sr",
"density": 5.5809139570932915,
"density_atomic": 0.08359141725080914,
"volume": 239.25901315911003,
"volume_molar": 7.204257276714264,
"formula_full": "Sr1 Ca3 Ru4 O12",
"formula_reduced": "SrCa3(RuO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -148.39716408,
"energy_per_atom": -7.4198582040000005,
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"updated_at": "2021-11-28T01:37:59.129000Z",
"spacegroup": 6
},
{
"id": "mp-1366540",
"created_at": "2022-09-04T14:47:17.897298Z",
"structure_string": "Ca4 Ta2 Mo2 O12\n1.0\n7.958917 0.000000 0.000000\n0.000000 5.574518 0.000000\n0.000000 0.037223 5.751767\nCa Ta Mo O\n4 2 2 12\ndirect\n0.750000 0.990199 0.043815 Ca\n0.750000 0.509587 0.562092 Ca\n0.250000 0.490413 0.437908 Ca\n0.250000 0.009801 0.956185 Ca\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.447640 0.186830 0.214185 O\n0.549696 0.710346 0.311723 O\n0.552360 0.813170 0.785815 O\n0.049696 0.289654 0.688277 O\n0.250000 0.906948 0.533135 O\n0.450304 0.289654 0.688277 O\n0.950304 0.710346 0.311723 O\n0.052360 0.186830 0.214185 O\n0.750000 0.382036 0.951659 O\n0.947640 0.813170 0.785815 O\n0.250000 0.617964 0.048341 O\n0.750000 0.093052 0.466865 O\n",
"nsites": 20,
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"elements": [
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"Mo",
"O"
],
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"density": 5.895943697073266,
"density_atomic": 0.07837316997305446,
"volume": 255.18937165456256,
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"formula_full": "Ca4 Ta2 Mo2 O12",
"formula_reduced": "Ca2TaMoO6",
"formula_anonymous": "ABC2D6",
"energy": -174.49830853999998,
"energy_per_atom": -8.724915427,
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"updated_at": "2021-11-28T01:38:00.033000Z",
"spacegroup": 11
},
{
"id": "mp-757009",
"created_at": "2022-09-04T14:47:17.900865Z",
"structure_string": "Li4 Cr2 Co4 O12\n1.0\n2.462945 -4.295359 0.000000\n2.462945 4.295359 0.000000\n0.000000 0.000000 9.977157\nLi Cr Co O\n4 2 4 12\ndirect\n0.664121 0.164121 0.250000 Li\n0.835879 0.335879 0.750000 Li\n0.164121 0.664121 0.250000 Li\n0.335879 0.835879 0.750000 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.833975 0.166025 0.500000 Co\n0.333975 0.666025 0.000000 Co\n0.666025 0.333975 0.000000 Co\n0.166025 0.833975 0.500000 Co\n0.668997 0.668997 0.096663 O\n0.831003 0.831003 0.596663 O\n0.168997 0.168997 0.403337 O\n0.495647 0.838691 0.396238 O\n0.331003 0.331003 0.903337 O\n0.661309 0.004353 0.896238 O\n0.995647 0.338691 0.103762 O\n0.161309 0.504353 0.603762 O\n0.504353 0.161309 0.603762 O\n0.838691 0.495647 0.396238 O\n0.004353 0.661309 0.896238 O\n0.338691 0.995647 0.103762 O\n",
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"formula_full": "Li4 Cr2 Co4 O12",
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},
{
"id": "mp-733455",
"created_at": "2022-09-04T14:47:17.907377Z",
"structure_string": "Li12 H24 Rh4\n1.0\n4.748096 0.000000 0.000000\n0.000000 8.453644 0.000000\n0.000000 0.000000 8.547108\nLi H Rh\n12 24 4\ndirect\n0.250000 0.545429 0.875129 Li\n0.250000 0.045429 0.624871 Li\n0.750000 0.454571 0.124871 Li\n0.750000 0.954571 0.375129 Li\n0.250000 0.897451 0.982208 Li\n0.250000 0.397451 0.517792 Li\n0.750000 0.102549 0.017792 Li\n0.750000 0.602549 0.482208 Li\n0.250000 0.718148 0.256519 Li\n0.250000 0.218148 0.243481 Li\n0.750000 0.281852 0.743481 Li\n0.750000 0.781852 0.756519 Li\n0.501059 0.846924 0.538445 H\n0.998941 0.346924 0.961555 H\n0.001059 0.153076 0.461555 H\n0.498941 0.653076 0.038445 H\n0.498941 0.153076 0.461555 H\n0.001059 0.653076 0.038445 H\n0.998941 0.846924 0.538445 H\n0.501059 0.346924 0.961555 H\n0.494179 0.608940 0.683372 H\n0.005821 0.108940 0.816628 H\n0.994179 0.391060 0.316628 H\n0.505821 0.891060 0.183372 H\n0.505821 0.391060 0.316628 H\n0.994179 0.891060 0.183372 H\n0.005821 0.608940 0.683372 H\n0.494179 0.108940 0.816628 H\n0.250000 0.613880 0.447749 H\n0.250000 0.113880 0.052251 H\n0.750000 0.386120 0.552251 H\n0.750000 0.886120 0.947749 H\n0.250000 0.837299 0.765611 H\n0.250000 0.337299 0.734389 H\n0.750000 0.162701 0.234389 H\n0.750000 0.662701 0.265611 H\n0.250000 0.727279 0.607532 Rh\n0.250000 0.227279 0.892468 Rh\n0.750000 0.272721 0.392468 Rh\n0.750000 0.772721 0.107532 Rh\n",
"nsites": 40,
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"volume": 343.0699172298421,
"volume_molar": 5.165038330199145,
"formula_full": "Li12 H24 Rh4",
"formula_reduced": "Li3H6Rh",
"formula_anonymous": "AB3C6",
"energy": -154.15923721,
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"updated_at": "2021-11-28T01:38:02.955000Z",
"spacegroup": 62
},
{
"id": "mp-1371062",
"created_at": "2022-09-04T14:47:17.909426Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n-5.131494 0.000000 0.000000\n2.454759 7.266192 0.000000\n-0.842903 -3.727141 -6.738650\nLi Mn Co O\n8 2 4 14\ndirect\n0.501274 0.929226 0.853301 Li\n0.493472 0.788500 0.564528 Li\n0.506528 0.211500 0.435472 Li\n0.498726 0.070774 0.146699 Li\n0.500000 0.500000 0.000000 Li\n0.507888 0.366371 0.703216 Li\n0.492112 0.633629 0.296784 Li\n0.000000 0.500000 0.500000 Li\n0.005801 0.784108 0.074604 Mn\n0.994199 0.215892 0.925396 Mn\n0.004516 0.646221 0.777782 Co\n0.995484 0.353779 0.222218 Co\n0.007747 0.086919 0.632780 Co\n0.992253 0.913081 0.367220 Co\n0.780433 0.934377 0.098607 O\n0.789526 0.787821 0.829823 O\n0.772867 0.209260 0.698322 O\n0.761742 0.075772 0.398491 O\n0.776387 0.511540 0.231760 O\n0.770339 0.350972 0.962826 O\n0.758264 0.660658 0.531739 O\n0.238258 0.924228 0.601509 O\n0.227133 0.790740 0.301678 O\n0.210474 0.212179 0.170177 O\n0.219567 0.065623 0.901393 O\n0.223613 0.488460 0.768239 O\n0.241736 0.339342 0.468261 O\n0.229661 0.649028 0.037174 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"O"
],
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"density": 4.1313765573724845,
"density_atomic": 0.1114382892768359,
"volume": 251.26013851883687,
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"formula_full": "Li8 Mn2 Co4 O14",
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"spacegroup": 2
},
{
"id": "mp-1247358",
"created_at": "2022-09-04T14:47:17.918076Z",
"structure_string": "Li12 Zr4 N8\n1.0\n6.110417 0.000000 0.002900\n0.000000 10.885454 0.000000\n-2.933740 0.000000 5.372595\nLi Zr N\n12 4 8\ndirect\n0.229206 0.063638 0.046234 Li\n0.770794 0.563638 0.453766 Li\n0.770794 0.936362 0.953766 Li\n0.229206 0.436362 0.546234 Li\n0.319595 0.524710 0.042650 Li\n0.680405 0.024710 0.457350 Li\n0.680405 0.475290 0.957350 Li\n0.319595 0.975290 0.542650 Li\n0.027998 0.299084 0.766074 Li\n0.972002 0.799084 0.733926 Li\n0.972002 0.700916 0.233926 Li\n0.027998 0.200916 0.266074 Li\n0.515656 0.203769 0.765974 Zr\n0.484344 0.703769 0.734026 Zr\n0.484344 0.796231 0.234026 Zr\n0.515656 0.296231 0.265974 Zr\n0.612068 0.853639 0.604290 N\n0.387932 0.353639 0.895710 N\n0.387932 0.146361 0.395710 N\n0.612068 0.646361 0.104290 N\n0.488758 0.553013 0.548291 N\n0.511242 0.053013 0.951709 N\n0.511242 0.446987 0.451709 N\n0.488758 0.946987 0.048291 N\n",
"nsites": 24,
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"elements": [
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"Zr",
"N"
],
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"volume": 357.4489585632971,
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"formula_full": "Li12 Zr4 N8",
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