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{
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"results": [
{
"id": "mp-1179476",
"created_at": "2022-09-04T14:47:40.189957Z",
"structure_string": "Sn2 N2 F6\n1.0\n3.574537 0.278333 5.769078\n-1.732591 2.124768 2.405184\n-3.220720 -5.446676 0.972809\nSn N F\n2 2 6\ndirect\n0.763762 0.889483 0.946793 Sn\n0.236238 0.110517 0.053207 Sn\n0.116039 0.634276 0.889310 N\n0.883961 0.365724 0.110690 N\n0.267818 0.855407 0.311563 F\n0.531333 0.188378 0.166158 F\n0.847773 0.460919 0.327370 F\n0.732182 0.144593 0.688437 F\n0.468667 0.811622 0.833842 F\n0.152227 0.539081 0.672630 F\n",
"nsites": 10,
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"elements": [
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"N",
"F"
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"chemical_system": "F-N-Sn",
"density": 4.302127044587085,
"density_atomic": 0.06828252030535535,
"volume": 146.45036468016409,
"volume_molar": 8.819447104572804,
"formula_full": "Sn2 N2 F6",
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"spacegroup": 2
},
{
"id": "mp-778364",
"created_at": "2022-09-04T14:47:27.180745Z",
"structure_string": "Na12 Ti4 O14\n1.0\n5.406049 0.000000 0.000000\n0.000000 8.921733 0.000000\n0.000000 4.753879 9.214975\nNa Ti O\n12 4 14\ndirect\n0.224864 0.334008 0.880096 Na\n0.778883 0.571572 0.865398 Na\n0.803355 0.066602 0.845516 Na\n0.778883 0.428428 0.634602 Na\n0.224864 0.665992 0.619904 Na\n0.803355 0.933398 0.654484 Na\n0.196645 0.066602 0.345516 Na\n0.775136 0.334008 0.380096 Na\n0.221117 0.571572 0.365398 Na\n0.196645 0.933398 0.154484 Na\n0.221117 0.428428 0.134602 Na\n0.775136 0.665992 0.119904 Na\n0.305596 0.788196 0.895543 Ti\n0.305596 0.211804 0.604457 Ti\n0.694404 0.788196 0.395543 Ti\n0.694404 0.211804 0.104457 Ti\n0.789603 0.272856 0.917353 O\n0.225550 0.613121 0.859556 O\n0.638232 0.808490 0.888051 O\n0.225550 0.386879 0.640444 O\n0.170521 0.000000 0.750000 O\n0.789603 0.727144 0.582647 O\n0.638232 0.191510 0.611949 O\n0.361768 0.808490 0.388051 O\n0.210397 0.272856 0.417353 O\n0.829479 0.000000 0.250000 O\n0.774450 0.613121 0.359556 O\n0.361768 0.191510 0.111949 O\n0.774450 0.386879 0.140444 O\n0.210397 0.727144 0.082647 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 2.5829466207647034,
"density_atomic": 0.06749908622944577,
"volume": 444.4504611221361,
"volume_molar": 8.921810792414705,
"formula_full": "Na12 Ti4 O14",
"formula_reduced": "Na6Ti2O7",
"formula_anonymous": "A2B6C7",
"energy": -193.41700374,
"energy_per_atom": -6.447233458,
"energy_above_hull": null,
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"energy_uncorrected": -183.79900374,
"band_gap": 3.5731,
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"total_magnetization": 0.0001696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.220000Z",
"spacegroup": 13
},
{
"id": "mp-1111600",
"created_at": "2022-09-04T14:47:24.923587Z",
"structure_string": "K2 Rb1 Ga1 Cl6\n1.0\n0.000000 5.465549 5.465549\n5.465549 0.000000 5.465549\n5.465549 5.465549 0.000000\nK Rb Ga Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.781337 0.218663 0.218663 Cl\n0.218663 0.218663 0.781337 Cl\n0.218663 0.781337 0.781337 Cl\n0.218663 0.781337 0.218663 Cl\n0.781337 0.218663 0.781337 Cl\n0.781337 0.781337 0.218663 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Ga",
"Cl"
],
"chemical_system": "Cl-Ga-K-Rb",
"density": 2.2685857798170046,
"density_atomic": 0.03062447326778285,
"volume": 326.5362284784198,
"volume_molar": 19.66447131136565,
"formula_full": "K2 Rb1 Ga1 Cl6",
"formula_reduced": "K2RbGaCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.48688065,
"energy_per_atom": -3.6486880650000004,
"energy_above_hull": null,
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"energy_uncorrected": -32.80288065,
"band_gap": 3.5572,
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"updated_at": "2021-11-28T01:37:59.907000Z",
"spacegroup": 225
},
{
"id": "mp-1096620",
"created_at": "2022-09-04T14:47:24.926145Z",
"structure_string": "Cd2 Pd1 Pt1\n1.0\n-5.207619 5.601993 7.920782\n5.207619 -5.601993 7.920782\n5.207619 5.601993 -7.920782\nCd Pd Pt\n2 1 1\ndirect\n0.000000 0.251196 0.251196 Cd\n0.000000 0.748804 0.748804 Cd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
"Cd",
"Pd",
"Pt"
],
"chemical_system": "Cd-Pd-Pt",
"density": 0.9455709149661246,
"density_atomic": 0.004327630518314385,
"volume": 924.2933247355883,
"volume_molar": 139.15561262715255,
"formula_full": "Cd2 Pd1 Pt1",
"formula_reduced": "Cd2PdPt",
"formula_anonymous": "ABC2",
"energy": -7.21042654,
"energy_per_atom": -1.802606635,
"energy_above_hull": null,
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"energy_uncorrected": -7.21042654,
"band_gap": 0.2706999999999997,
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"updated_at": "2021-11-28T01:38:09.114000Z",
"spacegroup": 71
},
{
"id": "mp-1248872",
"created_at": "2022-09-04T14:47:24.930360Z",
"structure_string": "Si20 H20 O30\n1.0\n-8.175198 4.274404 9.609863\n5.646009 -4.280701 5.943486\n8.171453 4.279256 -9.612438\nSi H O\n20 20 30\ndirect\n0.635655 0.861299 0.493190 Si\n0.670925 0.602544 0.294527 Si\n0.307502 0.100110 0.432203 Si\n0.365071 0.356530 0.724222 Si\n0.029599 0.105853 0.796822 Si\n0.728494 0.353414 0.480678 Si\n0.871130 0.847750 0.121980 Si\n0.305162 0.602669 0.576242 Si\n0.581900 0.053578 0.340547 Si\n0.167387 0.512785 0.855361 Si\n0.654403 0.006901 0.842325 Si\n0.709906 0.546968 0.967257 Si\n0.425515 0.829170 0.983132 Si\n0.353419 0.907390 0.309965 Si\n0.596773 0.404832 0.053832 Si\n0.845706 0.322735 0.900512 Si\n0.069189 0.866734 0.616277 Si\n0.751043 0.644576 0.690571 Si\n0.950036 0.138060 0.389025 Si\n0.250541 0.365136 0.299672 Si\n0.991088 0.844257 0.850961 H\n0.626559 0.341529 0.226359 H\n0.115343 0.840476 0.212809 H\n0.992716 0.339655 0.352928 H\n0.263881 0.097376 0.085210 H\n0.981631 0.242826 0.765024 H\n0.473299 0.740019 0.761722 H\n0.006959 0.592460 0.330587 H\n0.523642 0.890469 0.646951 H\n0.246639 0.398816 0.866291 H\n0.434515 0.619779 0.210068 H\n0.409007 0.116666 0.685884 H\n0.120845 0.144162 0.701926 H\n0.396651 0.383090 0.348932 H\n0.038035 0.882240 0.487615 H\n0.436637 0.644487 0.523360 H\n0.838832 0.094472 0.385232 H\n0.148863 0.478430 0.011417 H\n0.472190 0.981888 0.837248 H\n0.709656 0.601028 0.756864 H\n0.868606 0.940865 0.686006 O\n0.653205 0.418544 0.320728 O\n0.096617 0.914963 0.263139 O\n0.251703 0.437151 0.572039 O\n0.215760 0.163185 0.017008 O\n0.948948 0.421055 0.647170 O\n0.770611 0.914874 0.968436 O\n0.141499 0.658517 0.446277 O\n0.391060 0.025677 0.254066 O\n0.261884 0.687381 0.906163 O\n0.778158 0.178047 0.917987 O\n0.769932 0.519743 0.131375 O\n0.267535 0.880287 0.798983 O\n0.969384 0.761669 0.872306 O\n0.887177 0.255258 0.288429 O\n0.081156 0.377367 0.114158 O\n0.622232 0.736619 0.565179 O\n0.891358 0.725470 0.505704 O\n0.219976 0.223877 0.336131 O\n0.167239 0.230776 0.611776 O\n0.574317 0.684675 0.325755 O\n0.355852 0.180128 0.609286 O\n0.068103 0.053221 0.695411 O\n0.695280 0.473529 0.555160 O\n0.916352 0.967671 0.275159 O\n0.355237 0.551277 0.486212 O\n0.504147 0.992639 0.153901 O\n0.224122 0.546906 0.028165 O\n0.520879 0.046407 0.825581 O\n0.831590 0.483228 0.979467 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Si",
"H",
"O"
],
"chemical_system": "H-O-Si",
"density": 2.0049693940568254,
"density_atomic": 0.0795963570425552,
"volume": 879.4372330705457,
"volume_molar": 7.565849724479648,
"formula_full": "Si20 H20 O30",
"formula_reduced": "Si2H2O3",
"formula_anonymous": "A2B2C3",
"energy": -448.26624415,
"energy_per_atom": -6.403803487857142,
"energy_above_hull": null,
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"energy_uncorrected": -424.07624415,
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"updated_at": "2021-11-28T01:38:08.358000Z",
"spacegroup": 1
},
{
"id": "mp-771170",
"created_at": "2022-09-04T14:47:26.656152Z",
"structure_string": "Li3 Zn2 Fe19 O32\n1.0\n6.012474 0.000000 0.000000\n-2.995712 -5.213926 0.000000\n-3.001077 1.714259 -19.623006\nLi Zn Fe O\n3 2 19 32\ndirect\n0.125965 0.566618 0.687754 Li\n0.623960 0.809316 0.438192 Li\n0.127319 0.066486 0.186126 Li\n0.556821 0.780609 0.842250 Zn\n0.312819 0.658201 0.968483 Zn\n0.003023 0.001554 0.001859 Fe\n0.063967 0.288626 0.842812 Fe\n0.063539 0.779226 0.842828 Fe\n0.615044 0.309934 0.935319 Fe\n0.812567 0.908222 0.714194 Fe\n0.508940 0.254068 0.747424 Fe\n0.568115 0.543536 0.593746 Fe\n0.567165 0.027867 0.593598 Fe\n0.069006 0.277538 0.344769 Fe\n0.309254 0.149429 0.466289 Fe\n0.051936 0.026808 0.593614 Fe\n0.553296 0.275854 0.345009 Fe\n0.996677 0.495544 0.500646 Fe\n0.502760 0.754559 0.252014 Fe\n0.066933 0.791125 0.344624 Fe\n0.567149 0.037185 0.096233 Fe\n0.061033 0.530654 0.095777 Fe\n0.812809 0.411066 0.216623 Fe\n0.567262 0.532175 0.095271 Fe\n0.419150 0.467329 0.904631 O\n0.942228 0.473342 0.902656 O\n0.181272 0.592640 0.790907 O\n0.939728 0.971433 0.902861 O\n0.706506 0.092526 0.780487 O\n0.197309 0.332465 0.531959 O\n0.705229 0.614807 0.779786 O\n0.912438 0.188697 0.650116 O\n0.418268 0.956781 0.905153 O\n0.962349 0.981009 0.403384 O\n0.689270 0.850230 0.539641 O\n0.469015 0.740281 0.651389 O\n0.174728 0.089447 0.782074 O\n0.436941 0.214424 0.648239 O\n0.665314 0.326207 0.533135 O\n0.203676 0.860479 0.533791 O\n0.699154 0.116806 0.282769 O\n0.420882 0.436919 0.403845 O\n0.419544 0.977833 0.403004 O\n0.923456 0.733751 0.651765 O\n0.194133 0.097338 0.288909 O\n0.436453 0.718286 0.153157 O\n0.171286 0.585796 0.282961 O\n0.677367 0.840431 0.036639 O\n0.931226 0.465668 0.400619 O\n0.198196 0.361215 0.036616 O\n0.699854 0.589797 0.283094 O\n0.200648 0.839813 0.037372 O\n0.922084 0.690062 0.152921 O\n0.920349 0.235385 0.153525 O\n0.469178 0.237314 0.153267 O\n0.691494 0.347973 0.035552 O\n",
"nsites": 56,
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"elements": [
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"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Zn",
"density": 4.655573717876873,
"density_atomic": 0.09103416561345251,
"volume": 615.1536582186748,
"volume_molar": 6.615253426467483,
"formula_full": "Li3 Zn2 Fe19 O32",
"formula_reduced": "Li3Zn2Fe19O32",
"formula_anonymous": "A2B3C19D32",
"energy": -422.75509143,
"energy_per_atom": -7.54919806125,
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"updated_at": "2021-11-28T01:38:10.019000Z",
"spacegroup": 1
},
{
"id": "mp-1094404",
"created_at": "2022-09-04T14:47:24.951351Z",
"structure_string": "Y2 Mg4\n1.0\n2.825103 4.991639 0.000000\n-2.825103 4.991639 0.000000\n0.000000 3.295459 5.637312\nY Mg\n2 4\ndirect\n0.087349 0.912651 0.250000 Y\n0.912651 0.087349 0.750000 Y\n0.249908 0.417112 0.747686 Mg\n0.582888 0.750092 0.752315 Mg\n0.417112 0.249908 0.247686 Mg\n0.750092 0.582888 0.252314 Mg\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Mg-Y",
"density": 2.8724490078392497,
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"volume": 158.99355607602467,
"volume_molar": 15.958026243712897,
"formula_full": "Y2 Mg4",
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"energy": -19.35032883,
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"updated_at": "2021-11-28T01:38:10.531000Z",
"spacegroup": 15
},
{
"id": "mp-31829",
"created_at": "2022-09-04T14:47:26.656582Z",
"structure_string": "Fe6 P8 O32\n1.0\n6.374009 -0.000820 0.000662\n3.189915 9.549271 -0.313291\n-0.000708 -0.024853 10.955825\nFe P O\n6 8 32\ndirect\n0.370939 0.301227 0.249450 Fe\n0.629061 0.698773 0.750550 Fe\n0.500000 0.500000 0.000000 Fe\n0.327906 0.301285 0.749450 Fe\n0.672094 0.698716 0.250550 Fe\n0.000000 0.500000 0.500000 Fe\n0.423817 0.829715 0.008139 P\n0.181605 0.597179 0.755380 P\n0.253587 0.170276 0.491846 P\n0.778723 0.402924 0.744596 P\n0.746413 0.829724 0.508154 P\n0.818395 0.402821 0.244620 P\n0.221277 0.597076 0.255404 P\n0.576183 0.170285 0.991861 P\n0.190960 0.035932 0.464094 O\n0.629621 0.313419 0.720805 O\n0.761959 0.510488 0.638702 O\n0.226623 0.964074 0.036162 O\n0.413927 0.174379 0.886454 O\n0.673414 0.312277 0.268625 O\n0.346256 0.699085 0.008270 O\n0.238041 0.489512 0.361298 O\n0.727727 0.510345 0.138621 O\n0.985530 0.687794 0.231385 O\n0.773377 0.035925 0.963838 O\n0.205319 0.484738 0.645298 O\n0.057203 0.313235 0.220925 O\n0.809040 0.964068 0.535906 O\n0.370379 0.686581 0.279195 O\n0.586073 0.825621 0.113546 O\n0.631894 0.841129 0.383970 O\n0.794681 0.515262 0.354702 O\n0.411838 0.174454 0.386529 O\n0.473115 0.158931 0.115989 O\n0.690014 0.515302 0.854730 O\n0.942797 0.686765 0.779075 O\n0.526885 0.841069 0.884011 O\n0.368106 0.158871 0.616030 O\n0.014470 0.312206 0.768615 O\n0.954708 0.698945 0.508218 O\n0.588162 0.825546 0.613471 O\n0.653744 0.300915 0.991730 O\n0.326586 0.687723 0.731375 O\n0.309986 0.484698 0.145270 O\n0.045292 0.301055 0.491782 O\n0.272273 0.489655 0.861379 O\n",
"nsites": 46,
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"elements": [
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"density": 2.726376447949012,
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"volume": 666.8287062437784,
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"formula_full": "Fe6 P8 O32",
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"formula_anonymous": "A3B4C16",
"energy": -348.96064561,
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"updated_at": "2021-11-28T01:38:07.149000Z",
"spacegroup": 15
},
{
"id": "mp-1223664",
"created_at": "2022-09-04T14:47:24.964300Z",
"structure_string": "K2 H4 Pt1\n1.0\n-2.905036 2.905036 3.906647\n2.905036 -2.905036 3.906647\n2.905036 2.905036 -3.906647\nK H Pt\n2 4 1\ndirect\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.202963 0.797037 0.000000 H\n0.202963 0.202963 0.405925 H\n0.797037 0.202963 0.000000 H\n0.797037 0.797037 0.594075 H\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "H-K-Pt",
"density": 3.4918141855589546,
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"volume": 131.87643527409813,
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