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{
"id": "mp-1026827",
"created_at": "2022-09-04T14:46:57.650316Z",
"structure_string": "K1 Mg14 B1\n1.0\n6.368279 0.000000 -0.000000\n-3.184140 5.515091 -0.000000\n-0.000000 -0.000000 10.580103\nK Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 K\n0.175198 0.837598 0.125000 Mg\n0.157793 0.828896 0.625000 Mg\n0.662402 0.324802 0.125000 Mg\n0.671104 0.342207 0.625000 Mg\n0.662402 0.837598 0.125000 Mg\n0.671104 0.828896 0.625000 Mg\n0.330043 0.169957 0.403264 Mg\n0.330043 0.169957 0.846736 Mg\n0.330043 0.660087 0.403264 Mg\n0.330043 0.660087 0.846736 Mg\n0.839913 0.169957 0.403264 Mg\n0.839913 0.169957 0.846736 Mg\n0.833333 0.666667 0.365859 Mg\n0.833333 0.666667 0.884141 Mg\n0.166667 0.333333 0.625000 B\n",
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{
"id": "mp-998156",
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"structure_string": "Rb1 Sn1 Cl3\n1.0\n3.960248 3.957567 0.000000\n-3.960248 3.957567 0.000000\n0.000000 0.082460 5.612300\nRb Sn Cl\n1 1 3\ndirect\n0.009667 0.009667 0.018062 Rb\n0.491213 0.491213 0.479390 Sn\n0.495323 0.495323 0.992469 Cl\n0.990958 0.485430 0.475227 Cl\n0.485430 0.990958 0.475227 Cl\n",
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"volume": 175.92255861329596,
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"formula_full": "Rb1 Sn1 Cl3",
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"updated_at": "2021-11-28T01:37:49.258000Z",
"spacegroup": 8
},
{
"id": "mp-14411",
"created_at": "2022-09-04T14:47:00.549111Z",
"structure_string": "K8 Ge2 O8\n1.0\n6.493952 0.000000 0.000000\n2.694263 5.958500 0.000000\n1.543796 2.424331 8.980926\nK Ge O\n8 2 8\ndirect\n0.739255 0.906386 0.347956 K\n0.260745 0.093614 0.652044 K\n0.274614 0.545040 0.876401 K\n0.725386 0.454960 0.123599 K\n0.773858 0.006765 0.938925 K\n0.226142 0.993235 0.061075 K\n0.246369 0.730895 0.468862 K\n0.753631 0.269105 0.531138 K\n0.240199 0.346826 0.250338 Ge\n0.759801 0.653174 0.749662 Ge\n0.393977 0.336428 0.396154 O\n0.606023 0.663572 0.603846 O\n0.930441 0.824684 0.683359 O\n0.069559 0.175316 0.316641 O\n0.544763 0.787638 0.878719 O\n0.455237 0.212362 0.121281 O\n0.937256 0.358682 0.839872 O\n0.062744 0.641318 0.160128 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ge-K-O",
"density": 2.8004332665734677,
"density_atomic": 0.051797090932107014,
"volume": 347.5098635093906,
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"formula_full": "K8 Ge2 O8",
"formula_reduced": "K4GeO4",
"formula_anonymous": "AB4C4",
"energy": -93.00968337,
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"updated_at": "2021-11-28T01:37:49.259000Z",
"spacegroup": 2
},
{
"id": "mp-752733",
"created_at": "2022-09-04T14:46:55.951791Z",
"structure_string": "Ti2 Ga4 O10\n1.0\n2.521704 5.048228 0.000000\n-2.521704 5.048228 0.000000\n0.000000 2.484914 6.611787\nTi Ga O\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.360746 0.366760 0.725715 Ga\n0.366760 0.360746 0.225715 Ga\n0.633240 0.639254 0.774285 Ga\n0.639254 0.633240 0.274285 Ga\n0.249640 0.581440 0.949043 O\n0.581440 0.249640 0.449043 O\n0.968209 0.662035 0.649853 O\n0.337965 0.031791 0.850147 O\n0.662035 0.968209 0.149853 O\n0.031791 0.337965 0.350147 O\n0.418560 0.750360 0.550957 O\n0.803525 0.196475 0.750000 O\n0.750360 0.418560 0.050957 O\n0.196475 0.803525 0.250000 O\n",
"nsites": 16,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-O-Ti",
"density": 5.2736630804248215,
"density_atomic": 0.09504692350337396,
"volume": 168.33790521827922,
"volume_molar": 6.335966002925099,
"formula_full": "Ti2 Ga4 O10",
"formula_reduced": "TiGa2O5",
"formula_anonymous": "AB2C5",
"energy": -119.85208719,
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"updated_at": "2021-11-28T01:37:49.260000Z",
"spacegroup": 15
},
{
"id": "mp-721067",
"created_at": "2022-09-04T14:46:42.742488Z",
"structure_string": "Li2 Ca2 P6 H16 O26\n1.0\n7.313285 0.000000 0.000000\n1.752764 7.661456 0.000000\n2.704327 0.301822 9.869026\nLi Ca P H O\n2 2 6 16 26\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.175850 0.192429 0.242350 Ca\n0.824150 0.807571 0.757650 Ca\n0.243779 0.797284 0.479813 P\n0.756221 0.202716 0.520187 P\n0.406493 0.540180 0.270987 P\n0.593507 0.459820 0.729013 P\n0.671280 0.196337 0.258534 P\n0.328720 0.803663 0.741466 P\n0.350362 0.378554 0.989919 H\n0.649638 0.621446 0.010081 H\n0.146865 0.346539 0.986456 H\n0.853135 0.653461 0.013544 H\n0.640836 0.026682 0.036571 H\n0.359164 0.973318 0.963429 H\n0.693615 0.132598 0.900495 H\n0.306385 0.867402 0.099505 H\n0.307742 0.304024 0.599492 H\n0.692258 0.695976 0.400508 H\n0.183127 0.180652 0.570874 H\n0.816873 0.819348 0.429126 H\n0.077424 0.257976 0.797803 H\n0.922576 0.742024 0.202197 H\n0.902063 0.334556 0.916653 H\n0.097937 0.665444 0.083347 H\n0.089094 0.704427 0.560569 O\n0.910906 0.295573 0.439431 O\n0.192907 0.951132 0.390488 O\n0.807093 0.048868 0.609512 O\n0.422136 0.654980 0.392215 O\n0.577864 0.345020 0.607785 O\n0.640600 0.147274 0.420440 O\n0.359400 0.852726 0.579560 O\n0.243813 0.445333 0.326591 O\n0.756187 0.554667 0.673409 O\n0.414255 0.649601 0.142728 O\n0.585745 0.350399 0.857272 O\n0.615258 0.408167 0.255255 O\n0.384742 0.591833 0.744745 O\n0.881900 0.145655 0.187991 O\n0.118100 0.854345 0.812009 O\n0.526976 0.123027 0.212003 O\n0.473024 0.876973 0.787997 O\n0.784217 0.613448 0.953885 O\n0.215783 0.386552 0.046115 O\n0.727853 0.016186 0.944269 O\n0.272147 0.983814 0.055731 O\n0.174325 0.286384 0.617710 O\n0.825675 0.713616 0.382290 O\n0.024432 0.248005 0.897527 O\n0.975568 0.751995 0.102473 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "Ca-H-Li-O-P",
"density": 2.138090655841132,
"density_atomic": 0.09403840198721407,
"volume": 552.9655853474645,
"volume_molar": 6.403916519996587,
"formula_full": "Li2 Ca2 P6 H16 O26",
"formula_reduced": "LiCaP3H8O13",
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"energy": -333.88234251,
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"updated_at": "2021-11-28T01:37:49.261000Z",
"spacegroup": 2
},
{
"id": "mp-1518724",
"created_at": "2022-09-04T14:46:58.864402Z",
"structure_string": "Ba1 Gd1 Cr1 Fe1 O6\n1.0\n-0.000000 -4.144992 -4.144992\n4.144992 0.000000 -4.144992\n4.144992 -4.144992 -0.000000\nBa Gd Cr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Gd\n-0.000000 0.000000 -0.000000 Cr\n0.250000 0.250000 0.250000 Fe\n0.760389 0.239611 0.239611 O\n0.239611 0.760389 0.760389 O\n0.760389 0.239611 0.760389 O\n0.239611 0.760389 0.239611 O\n0.760389 0.760389 0.239611 O\n0.239611 0.239611 0.760389 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.8108368260131495,
"density_atomic": 0.07020999050335792,
"volume": 142.4298725623917,
"volume_molar": 8.577327409995847,
"formula_full": "Ba1 Gd1 Cr1 Fe1 O6",
"formula_reduced": "BaGdCrFeO6",
"formula_anonymous": "ABCDE6",
"energy": -115.3416078,
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"spacegroup": 216
},
{
"id": "mp-1222182",
"created_at": "2022-09-04T14:46:54.975631Z",
"structure_string": "Mg1 In2 Te4\n1.0\n-3.186829 3.186829 6.366438\n3.186829 -3.186829 6.366438\n3.186829 3.186829 -6.366438\nMg In Te\n1 2 4\ndirect\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.387038 0.842068 0.000039 Te\n0.842029 0.386999 0.999961 Te\n0.613001 0.612962 0.455030 Te\n0.157932 0.157971 0.544970 Te\n",
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"density": 4.907521683330713,
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"volume": 258.6270978720766,
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"formula_full": "Mg1 In2 Te4",
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"spacegroup": 82
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{
"id": "mp-1174423",
"created_at": "2022-09-04T14:46:54.747452Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.052324 0.000000 0.000000\n0.753812 6.508934 0.000000\n1.639419 0.338926 7.661263\nLi Mn Co O\n8 2 4 14\ndirect\n0.712432 0.580243 0.070147 Li\n0.426419 0.140496 0.653575 Li\n0.151579 0.719409 0.208611 Li\n0.573581 0.859504 0.346425 Li\n0.287568 0.419757 0.929853 Li\n0.000000 0.000000 0.500000 Li\n0.848421 0.280591 0.791389 Li\n0.500000 0.000000 0.000000 Li\n0.642414 0.715239 0.717575 Mn\n0.357586 0.284761 0.282425 Mn\n0.068123 0.864007 0.866046 Co\n0.786120 0.427382 0.425912 Co\n0.213880 0.572618 0.574088 Co\n0.931877 0.135993 0.133954 Co\n0.946113 0.582897 0.809655 O\n0.663108 0.165204 0.387999 O\n0.394232 0.717102 0.938569 O\n0.844992 0.860499 0.105216 O\n0.540646 0.444242 0.672862 O\n0.239889 0.025211 0.253105 O\n0.121379 0.301345 0.518580 O\n0.459354 0.555758 0.327138 O\n0.155008 0.139501 0.894784 O\n0.878621 0.698655 0.481420 O\n0.336892 0.834796 0.612001 O\n0.053887 0.417103 0.190345 O\n0.760111 0.974789 0.746895 O\n0.605768 0.282898 0.061431 O\n",
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"volume": 251.94249898613182,
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "mp-1219824",
"created_at": "2022-09-04T14:47:00.810760Z",
"structure_string": "Rb2 V6 Cd1 Cu9 O26\n1.0\n0.000000 6.251667 0.000000\n-0.006713 0.000000 8.378698\n10.896304 0.000000 -1.458304\nRb V Cd Cu O\n2 6 1 9 26\ndirect\n0.250000 0.989345 0.607761 Rb\n0.750000 0.016581 0.396421 Rb\n0.250000 0.035576 0.203979 V\n0.750000 0.971027 0.791002 V\n0.250000 0.321009 0.881843 V\n0.750000 0.678273 0.117477 V\n0.250000 0.370380 0.502998 V\n0.750000 0.622451 0.501956 V\n0.250000 0.695149 0.360190 Cd\n0.250000 0.894838 0.895391 Cu\n0.750000 0.103647 0.102426 Cu\n0.250000 0.643484 0.058228 Cu\n0.750000 0.355258 0.937480 Cu\n0.504269 0.392819 0.225668 Cu\n0.999476 0.604185 0.773518 Cu\n0.500524 0.604185 0.773518 Cu\n0.995731 0.392819 0.225668 Cu\n0.750000 0.301652 0.635486 Cu\n0.250000 0.656764 0.876672 O\n0.750000 0.342851 0.117237 O\n0.250000 0.411872 0.033803 O\n0.750000 0.587367 0.965112 O\n0.250000 0.535952 0.610377 O\n0.750000 0.467744 0.385271 O\n0.250000 0.423326 0.335898 O\n0.750000 0.543566 0.662875 O\n0.480203 0.158348 0.208567 O\n0.975298 0.841457 0.785592 O\n0.524702 0.841457 0.785592 O\n0.019797 0.158348 0.208567 O\n0.490829 0.378283 0.808954 O\n0.990714 0.623021 0.192109 O\n0.509286 0.623021 0.192109 O\n0.009171 0.378283 0.808954 O\n0.250000 0.951446 0.336576 O\n0.750000 0.076613 0.667288 O\n0.250000 0.879536 0.077505 O\n0.750000 0.119790 0.921747 O\n0.250000 0.117461 0.882707 O\n0.750000 0.881075 0.116410 O\n0.476041 0.262224 0.529265 O\n0.966687 0.742646 0.485267 O\n0.533313 0.742646 0.485267 O\n0.023959 0.262224 0.529265 O\n",
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"volume_molar": 7.81093889046811,
"formula_full": "Rb2 V6 Cd1 Cu9 O26",
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{
"id": "mp-1102539",
"created_at": "2022-09-04T14:46:41.190881Z",
"structure_string": "Na8 Sb1 O3\n1.0\n6.149949 0.000000 0.000000\n0.000000 6.149949 0.000000\n0.000000 0.000000 6.149949\nNa Sb O\n8 1 3\ndirect\n0.270106 0.270106 0.270106 Na\n0.729894 0.729894 0.270106 Na\n0.729894 0.270106 0.729894 Na\n0.270106 0.729894 0.729894 Na\n0.270106 0.270106 0.729894 Na\n0.729894 0.729894 0.729894 Na\n0.729894 0.270106 0.270106 Na\n0.270106 0.729894 0.270106 Na\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
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"elements": [
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"density": 2.5248790552121774,
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"volume": 232.60258820548836,
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"formula_full": "Na8 Sb1 O3",
"formula_reduced": "Na8SbO3",
"formula_anonymous": "AB3C8",
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -38.62320456,
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"updated_at": "2021-11-28T01:37:49.269000Z",
"spacegroup": 221
},
{
"id": "mp-22722",
"created_at": "2022-09-04T14:46:56.527158Z",
"structure_string": "Nb4 Si4 Pd4\n1.0\n3.797677 0.000000 0.000000\n0.000000 6.483683 0.000000\n0.000000 0.000000 7.491409\nNb Si Pd\n4 4 4\ndirect\n0.750000 0.527580 0.834749 Nb\n0.250000 0.972420 0.334749 Nb\n0.750000 0.027580 0.665251 Nb\n0.250000 0.472420 0.165251 Nb\n0.250000 0.232657 0.870819 Si\n0.250000 0.732657 0.629181 Si\n0.750000 0.767343 0.129181 Si\n0.750000 0.267343 0.370819 Si\n0.250000 0.851533 0.937557 Pd\n0.250000 0.351533 0.562443 Pd\n0.750000 0.648467 0.437557 Pd\n0.750000 0.148467 0.062443 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Si",
"Pd"
],
"chemical_system": "Nb-Pd-Si",
"density": 8.188774868250379,
"density_atomic": 0.0650545893982268,
"volume": 184.460467908619,
"volume_molar": 9.25705752000972,
"formula_full": "Nb4 Si4 Pd4",
"formula_reduced": "NbSiPd",
"formula_anonymous": "ABC",
"energy": -90.78457559,
"energy_per_atom": -7.565381299166667,
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"band_gap": 0.0,
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"total_magnetization": 0.0003256,
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"updated_at": "2021-11-28T01:37:49.270000Z",
"spacegroup": 62
},
{
"id": "mp-1227125",
"created_at": "2022-09-04T14:46:41.822482Z",
"structure_string": "Ca7 Ni1 Ir2 O12\n1.0\n4.668915 2.695844 3.719977\n-4.672618 2.700186 3.721480\n0.001908 -5.392460 3.718142\nCa Ni Ir O\n7 1 2 12\ndirect\n0.605893 0.894015 0.249862 Ca\n0.894005 0.250382 0.605881 Ca\n0.250039 0.605592 0.894282 Ca\n0.113892 0.749595 0.386091 Ca\n0.749936 0.386424 0.113695 Ca\n0.386269 0.114055 0.750162 Ca\n0.749843 0.749774 0.750108 Ca\n0.250210 0.250044 0.250070 Ni\n0.498178 0.498299 0.498162 Ir\n0.001803 0.001798 0.001662 Ir\n0.539406 0.201990 0.415905 O\n0.201749 0.416119 0.539382 O\n0.416046 0.539307 0.201766 O\n0.055893 0.927052 0.704346 O\n0.926933 0.703916 0.055969 O\n0.704125 0.055842 0.926970 O\n0.444059 0.795979 0.573124 O\n0.796093 0.573029 0.444185 O\n0.573059 0.444080 0.796089 O\n0.960617 0.083892 0.297712 O\n0.083940 0.298206 0.960683 O\n0.298012 0.960613 0.083893 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ni",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-Ni-O",
"density": 5.408376575475377,
"density_atomic": 0.07825341928104473,
"volume": 281.1378748957625,
"volume_molar": 7.695690252679781,
"formula_full": "Ca7 Ni1 Ir2 O12",
"formula_reduced": "Ca7Ni(IrO6)2",
"formula_anonymous": "AB2C7D12",
"energy": -152.48325849,
"energy_per_atom": -6.931057204090909,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -141.69825849,
"band_gap": 0.0866000000000006,
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"is_magnetic": true,
"total_magnetization": 0.0152864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.271000Z",
"spacegroup": 155
}
]
}