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{
"id": "mp-18633",
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"structure_string": "K16 Sn2 Sb8\n1.0\n0.000000 8.251711 8.251711\n8.251711 0.000000 8.251711\n8.251711 8.251711 0.000000\nK Sn Sb\n16 2 8\ndirect\n0.625000 0.125000 0.625000 K\n0.625000 0.625000 0.125000 K\n0.125000 0.625000 0.625000 K\n0.625000 0.625000 0.625000 K\n0.022502 0.022502 0.477498 K\n0.772502 0.227498 0.227498 K\n0.227498 0.772502 0.772502 K\n0.772502 0.772502 0.227498 K\n0.772502 0.227498 0.772502 K\n0.227498 0.772502 0.227498 K\n0.477498 0.022502 0.477498 K\n0.477498 0.022502 0.022502 K\n0.022502 0.477498 0.477498 K\n0.022502 0.477498 0.022502 K\n0.227498 0.227498 0.772502 K\n0.477498 0.477498 0.022502 K\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Sn\n0.396902 0.809294 0.396902 Sb\n0.853098 0.853098 0.440706 Sb\n0.440706 0.853098 0.853098 Sb\n0.853098 0.853098 0.853098 Sb\n0.809294 0.396902 0.396902 Sb\n0.396902 0.396902 0.396902 Sb\n0.396902 0.396902 0.809294 Sb\n0.853098 0.440706 0.853098 Sb\n",
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{
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"structure_string": "Ta2 N3 F1\n1.0\n2.709705 -4.693348 0.000000\n2.709705 4.693348 0.000000\n0.000000 0.000000 2.802030\nTa N F\n2 3 1\ndirect\n0.666667 0.333333 0.500000 Ta\n0.333333 0.666667 0.500000 Ta\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 F\n",
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"updated_at": "2021-11-28T01:35:27.605000Z",
"spacegroup": 191
},
{
"id": "mp-1193127",
"created_at": "2022-09-04T14:41:28.628438Z",
"structure_string": "Zr16 Ru8 N4\n1.0\n0.000000 6.220401 6.220401\n6.220401 0.000000 6.220401\n6.220401 6.220401 0.000000\nZr Ru N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.815756 0.815756 0.184244 Zr\n0.184244 0.184244 0.815756 Zr\n0.815756 0.184244 0.815756 Zr\n0.184244 0.815756 0.184244 Zr\n0.184244 0.815756 0.815756 Zr\n0.815756 0.184244 0.184244 Zr\n0.434244 0.434244 0.065756 Zr\n0.065756 0.065756 0.434244 Zr\n0.434244 0.065756 0.434244 Zr\n0.065756 0.434244 0.065756 Zr\n0.065756 0.434244 0.434244 Zr\n0.434244 0.065756 0.065756 Zr\n0.760987 0.413004 0.413004 Ru\n0.413004 0.760987 0.413004 Ru\n0.413004 0.413004 0.760987 Ru\n0.413004 0.413004 0.413004 Ru\n0.489013 0.836996 0.836996 Ru\n0.836996 0.489013 0.836996 Ru\n0.836996 0.836996 0.489013 Ru\n0.836996 0.836996 0.836996 Ru\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
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{
"id": "mp-1186720",
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"structure_string": "Pr6 Ho2\n1.0\n3.682911 -6.378989 0.000000\n3.682911 6.378989 0.000000\n0.000000 0.000000 6.025271\nPr Ho\n6 2\ndirect\n0.168052 0.336104 0.250000 Pr\n0.663896 0.831948 0.250000 Pr\n0.168052 0.831948 0.250000 Pr\n0.831948 0.663896 0.750000 Pr\n0.336104 0.168052 0.750000 Pr\n0.831948 0.168052 0.750000 Pr\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n",
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"updated_at": "2021-11-28T01:35:09.560000Z",
"spacegroup": 194
},
{
"id": "mp-864675",
"created_at": "2022-09-04T14:41:19.111897Z",
"structure_string": "Yb6 N4\n1.0\n5.705478 -3.063994 0.000000\n5.705478 3.063994 0.000000\n4.060031 0.000000 5.045462\nYb N\n6 4\ndirect\n0.954092 0.250000 0.545908 Yb\n0.250000 0.545908 0.954092 Yb\n0.545908 0.954092 0.250000 Yb\n0.454092 0.045908 0.750000 Yb\n0.750000 0.454092 0.045908 Yb\n0.045908 0.750000 0.454092 Yb\n0.854488 0.854488 0.854488 N\n0.645512 0.645512 0.645512 N\n0.354488 0.354488 0.354488 N\n0.145512 0.145512 0.145512 N\n",
"nsites": 10,
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"elements": [
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"density": 10.300574309690955,
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"volume": 176.40499607617372,
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"formula_full": "Yb6 N4",
"formula_reduced": "Yb3N2",
"formula_anonymous": "A2B3",
"energy": -53.4986048,
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{
"id": "mp-1223370",
"created_at": "2022-09-04T14:41:28.649836Z",
"structure_string": "La16 Si10 N28 O2\n1.0\n-5.774781 0.000000 0.000000\n0.175542 11.449007 0.000000\n-0.002520 -5.105587 -12.514010\nLa Si N O\n16 10 28 2\ndirect\n0.757965 0.788766 0.799116 La\n0.242035 0.211234 0.200884 La\n0.317992 0.894233 0.584721 La\n0.682008 0.105767 0.415279 La\n0.762546 0.418510 0.671682 La\n0.237454 0.581490 0.328318 La\n0.753143 0.613157 0.514757 La\n0.246857 0.386843 0.485243 La\n0.202914 0.315619 0.959659 La\n0.797086 0.684381 0.040341 La\n0.258555 0.583428 0.843222 La\n0.741445 0.416572 0.156778 La\n0.805133 0.098630 0.721977 La\n0.194867 0.901370 0.278023 La\n0.254974 0.002484 0.904626 La\n0.745026 0.997516 0.095374 La\n0.667738 0.406674 0.892785 Si\n0.332262 0.593326 0.107215 Si\n0.266904 0.663733 0.650399 Si\n0.733096 0.336267 0.349601 Si\n0.809464 0.872588 0.480305 Si\n0.190536 0.127412 0.519695 Si\n0.308918 0.221768 0.705927 Si\n0.691082 0.778232 0.294073 Si\n0.734825 0.165321 0.967123 Si\n0.265175 0.834679 0.032877 Si\n0.887585 0.497511 0.869571 N\n0.112415 0.502489 0.130429 N\n0.458899 0.122294 0.589333 N\n0.541101 0.877706 0.410667 N\n0.912274 0.741813 0.370483 N\n0.087726 0.258187 0.629517 N\n0.463220 0.354498 0.787463 N\n0.536780 0.645502 0.212537 N\n0.484619 0.199209 0.044030 N\n0.515381 0.800791 0.955970 N\n0.725572 0.016496 0.865675 N\n0.274428 0.983504 0.134325 N\n0.779985 0.281110 0.914185 N\n0.220015 0.718890 0.085815 N\n0.500000 0.500000 0.000000 N\n0.215181 0.123120 0.771410 N\n0.784819 0.876880 0.228590 N\n0.759163 0.854770 0.599773 N\n0.240837 0.145230 0.400227 N\n0.977029 0.179673 0.048928 N\n0.022971 0.820327 0.951072 N\n0.000000 0.000000 0.500000 N\n0.012267 0.589867 0.663782 N\n0.987733 0.410133 0.336218 N\n0.698611 0.345330 0.479725 N\n0.301389 0.654670 0.520275 N\n0.497963 0.592018 0.684698 N\n0.502037 0.407982 0.315302 N\n0.268078 0.819356 0.733650 O\n0.731922 0.180644 0.266350 O\n",
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"density": 5.875576078198987,
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"volume": 827.3701294242129,
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"formula_full": "La16 Si10 N28 O2",
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"spacegroup": 2
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{
"id": "mp-18422",
"created_at": "2022-09-04T14:41:28.654646Z",
"structure_string": "Rb4 Li4 Zn8 O12\n1.0\n10.498773 0.000000 0.000000\n0.000000 10.498773 0.000000\n0.000000 0.000000 3.474346\nRb Li Zn O\n4 4 8 12\ndirect\n0.390289 0.390289 0.000000 Rb\n0.890289 0.109711 0.500000 Rb\n0.109711 0.890289 0.500000 Rb\n0.609711 0.609711 0.000000 Rb\n0.798372 0.798372 0.500000 Li\n0.201628 0.201628 0.500000 Li\n0.298372 0.701628 0.000000 Li\n0.701628 0.298372 0.000000 Li\n0.328349 0.073102 0.000000 Zn\n0.671651 0.926898 0.000000 Zn\n0.426898 0.828349 0.500000 Zn\n0.573102 0.171651 0.500000 Zn\n0.073102 0.328349 0.000000 Zn\n0.828349 0.426898 0.500000 Zn\n0.171651 0.573102 0.500000 Zn\n0.926898 0.671651 0.000000 Zn\n0.386150 0.155300 0.500000 O\n0.844700 0.613850 0.500000 O\n0.155300 0.386150 0.500000 O\n0.886150 0.344700 0.000000 O\n0.858378 0.858378 0.000000 O\n0.358378 0.641622 0.500000 O\n0.641622 0.358378 0.500000 O\n0.141622 0.141622 0.000000 O\n0.613850 0.844700 0.500000 O\n0.655300 0.113850 0.000000 O\n0.344700 0.886150 0.000000 O\n0.113850 0.655300 0.000000 O\n",
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"formula_full": "Rb4 Li4 Zn8 O12",
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{
"id": "mp-557484",
"created_at": "2022-09-04T14:41:28.655753Z",
"structure_string": "Bi2 S8 N6 Cl8\n1.0\n-7.624056 0.000000 0.000000\n-0.787200 -9.606582 0.000000\n2.267252 3.830042 8.852902\nBi S N Cl\n2 8 6 8\ndirect\n0.746374 0.880800 0.960632 Bi\n0.253626 0.119200 0.039368 Bi\n0.256737 0.093492 0.535057 S\n0.521243 0.343584 0.651179 S\n0.806867 0.464122 0.288195 S\n0.743263 0.906508 0.464943 S\n0.002619 0.355109 0.628564 S\n0.193133 0.535878 0.711805 S\n0.997381 0.644891 0.371436 S\n0.478757 0.656416 0.348821 S\n0.554799 0.824869 0.422217 N\n0.910446 0.805608 0.432992 N\n0.385960 0.473755 0.695655 N\n0.614040 0.526245 0.304345 N\n0.445201 0.175131 0.577783 N\n0.089554 0.194392 0.567008 N\n0.086290 0.889326 0.115738 Cl\n0.616665 0.110115 0.200107 Cl\n0.343561 0.312338 0.951530 Cl\n0.383335 0.889885 0.799893 Cl\n0.913710 0.110674 0.884262 Cl\n0.187765 0.341196 0.295558 Cl\n0.656439 0.687662 0.048470 Cl\n0.812235 0.658804 0.704442 Cl\n",
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"formula_full": "Bi2 S8 N6 Cl8",
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{
"id": "mp-1041343",
"created_at": "2022-09-04T14:41:19.113609Z",
"structure_string": "Ba4 Ca4 Sb4 F28\n1.0\n10.707261 0.000000 0.000000\n0.000000 6.050964 0.000000\n0.000000 0.631964 10.119790\nBa Ca Sb F\n4 4 4 28\ndirect\n0.324635 0.731746 0.496806 Ba\n0.824635 0.268254 0.003194 Ba\n0.675365 0.268254 0.503194 Ba\n0.175365 0.731746 0.996806 Ba\n0.405598 0.313348 0.821258 Ca\n0.905598 0.686652 0.678742 Ca\n0.094402 0.313348 0.321258 Ca\n0.594402 0.686652 0.178742 Ca\n0.600996 0.785848 0.801855 Sb\n0.399004 0.214152 0.198145 Sb\n0.899004 0.785848 0.301855 Sb\n0.100996 0.214152 0.698145 Sb\n0.431172 0.915825 0.118863 F\n0.077726 0.644904 0.419313 F\n0.740439 0.480476 0.761088 F\n0.259561 0.519524 0.238912 F\n0.485797 0.026359 0.362355 F\n0.788158 0.753522 0.485705 F\n0.763006 0.956582 0.733195 F\n0.985797 0.973641 0.137645 F\n0.422274 0.644904 0.919313 F\n0.240439 0.519524 0.738912 F\n0.068828 0.915825 0.618863 F\n0.568828 0.084175 0.881137 F\n0.263006 0.043418 0.766805 F\n0.992841 0.522395 0.859851 F\n0.514203 0.973641 0.637645 F\n0.014203 0.026359 0.862355 F\n0.236994 0.043418 0.266805 F\n0.931172 0.084175 0.381137 F\n0.492841 0.477605 0.640149 F\n0.922274 0.355096 0.580687 F\n0.007159 0.477605 0.140149 F\n0.736994 0.956582 0.233195 F\n0.507159 0.522395 0.359851 F\n0.288158 0.246478 0.014295 F\n0.211842 0.246478 0.514295 F\n0.711842 0.753522 0.985705 F\n0.577726 0.355096 0.080687 F\n0.759561 0.480476 0.261088 F\n",
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"volume": 655.6536128553141,
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"formula_full": "Ba4 Ca4 Sb4 F28",
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},
{
"id": "mp-999450",
"created_at": "2022-09-04T14:41:28.662803Z",
"structure_string": "Na1 Sm1 Se2\n1.0\n7.084542 -2.116808 0.000000\n7.084542 2.116808 0.000000\n6.452056 0.000000 3.611452\nNa Sm Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Sm\n0.755057 0.755057 0.755057 Se\n0.244943 0.244943 0.244943 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Sm",
"Se"
],
"chemical_system": "Na-Se-Sm",
"density": 5.078387224681123,
"density_atomic": 0.03692792466738451,
"volume": 108.31911178406625,
"volume_molar": 16.307823454045543,
"formula_full": "Na1 Sm1 Se2",
"formula_reduced": "NaSmSe2",
"formula_anonymous": "ABC2",
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"energy_per_atom": -5.1822773525,
"energy_above_hull": null,
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"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -19.78510941,
"band_gap": 0.0428999999999999,
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"total_magnetization": 0.0003428,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.462000Z",
"spacegroup": 166
},
{
"id": "mp-650124",
"created_at": "2022-09-04T14:41:28.669839Z",
"structure_string": "K4 Rb4 Re12 S26\n1.0\n8.334915 4.997360 0.000000\n-8.334915 4.997360 0.000000\n0.000000 2.513452 13.572525\nK Rb Re S\n4 4 12 26\ndirect\n0.685419 0.729473 0.208789 K\n0.729473 0.685419 0.708789 K\n0.270527 0.314581 0.291211 K\n0.314581 0.270527 0.791211 K\n0.645323 0.880930 0.911226 Rb\n0.119070 0.354677 0.588774 Rb\n0.880930 0.645323 0.411226 Rb\n0.354677 0.119070 0.088774 Rb\n0.581970 0.155447 0.579348 Re\n0.844553 0.418030 0.920652 Re\n0.992518 0.303647 0.023820 Re\n0.696353 0.007482 0.476180 Re\n0.156990 0.560192 0.890014 Re\n0.439808 0.843010 0.609986 Re\n0.007482 0.696353 0.976180 Re\n0.303647 0.992518 0.523820 Re\n0.155447 0.581970 0.079348 Re\n0.560192 0.156990 0.390014 Re\n0.418030 0.844553 0.420652 Re\n0.843010 0.439808 0.109986 Re\n0.299725 0.992354 0.348095 S\n0.719463 0.550961 0.004760 S\n0.007646 0.700275 0.151905 S\n0.628856 0.371144 0.250000 S\n0.659098 0.007717 0.305083 S\n0.992283 0.340902 0.194917 S\n0.368021 0.716006 0.173985 S\n0.449039 0.280537 0.495240 S\n0.283994 0.631979 0.326015 S\n0.716006 0.368021 0.673985 S\n0.709456 0.189573 0.050396 S\n0.700275 0.007646 0.651905 S\n0.340902 0.992283 0.694917 S\n0.992354 0.299725 0.848095 S\n0.290544 0.810427 0.949604 S\n0.031205 0.963002 0.935065 S\n0.631979 0.283994 0.826015 S\n0.810427 0.290544 0.449604 S\n0.280537 0.449039 0.995240 S\n0.968795 0.036998 0.064935 S\n0.371144 0.628856 0.750000 S\n0.036998 0.968795 0.564935 S\n0.007717 0.659098 0.805083 S\n0.963002 0.031205 0.435065 S\n0.550961 0.719463 0.504760 S\n0.189573 0.709456 0.550396 S\n",
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"nelements": 4,
"elements": [
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"Rb",
"Re",
"S"
],
"chemical_system": "K-Rb-Re-S",
"density": 5.237829619625785,
"density_atomic": 0.04068416193114335,
"volume": 1130.6611176568792,
"volume_molar": 14.802174787801409,
"formula_full": "K4 Rb4 Re12 S26",
"formula_reduced": "K2Rb2Re6S13",
"formula_anonymous": "A2B2C6D13",
"energy": -313.33216186,
"energy_per_atom": -6.811568736086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -300.25416186,
"band_gap": 1.3210999999999995,
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"total_magnetization": 0.0016593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.985000Z",
"spacegroup": 15
},
{
"id": "mp-1228917",
"created_at": "2022-09-04T14:41:23.223554Z",
"structure_string": "Al1 In1 Ga1 Sb3\n1.0\n-2.249486 2.256274 9.495988\n2.249486 -2.256274 9.495988\n2.249486 2.256274 -9.495988\nAl In Ga Sb\n1 1 1 3\ndirect\n0.336373 0.336373 0.000000 Al\n0.666602 0.666602 0.000000 In\n0.996987 0.996987 0.000000 Ga\n0.757352 0.257352 0.500000 Sb\n0.076169 0.576169 0.500000 Sb\n0.416514 0.916514 0.500000 Sb\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Al",
"In",
"Ga",
"Sb"
],
"chemical_system": "Al-Ga-In-Sb",
"density": 4.968221828656634,
"density_atomic": 0.03112260697953973,
"volume": 192.78590652590418,
"volume_molar": 19.34973109405329,
"formula_full": "Al1 In1 Ga1 Sb3",
"formula_reduced": "AlInGaSb3",
"formula_anonymous": "ABCD3",
"energy": -23.23352577,
"energy_per_atom": -3.872254295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -22.65752577,
"band_gap": 0.0297999999999998,
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"total_magnetization": 0.0018109,
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"updated_at": "2021-11-28T01:35:19.709000Z",
"spacegroup": 44
}
]
}