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{
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"results": [
{
"id": "mp-1111204",
"created_at": "2022-09-04T14:42:09.999212Z",
"structure_string": "K2 Rb1 Tm1 Cl6\n1.0\n0.000000 5.694519 5.694519\n5.694519 0.000000 5.694519\n5.694519 5.694519 0.000000\nK Rb Tm 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 Tm\n0.772019 0.227981 0.227981 Cl\n0.227981 0.227981 0.772019 Cl\n0.227981 0.772019 0.772019 Cl\n0.227981 0.772019 0.227981 Cl\n0.772019 0.227981 0.772019 Cl\n0.772019 0.772019 0.227981 Cl\n",
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"formula_full": "K2 Rb1 Tm1 Cl6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:41.671000Z",
"spacegroup": 225
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{
"id": "mp-853967",
"created_at": "2022-09-04T14:47:20.461766Z",
"structure_string": "Li4 Cu4 S4\n1.0\n0.000000 4.301726 5.518452\n4.274389 0.000000 5.518452\n4.274389 4.301726 0.000000\nLi Cu S\n4 4 4\ndirect\n0.639195 0.639195 0.360805 Li\n0.889195 0.889195 0.610805 Li\n0.360805 0.360805 0.639195 Li\n0.610805 0.610805 0.889195 Li\n0.625000 0.125000 0.125000 Cu\n0.125000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.979619 0.520381 0.979619 S\n0.520381 0.979619 0.520381 S\n0.270381 0.729619 0.270381 S\n0.729619 0.270381 0.729619 S\n",
"nsites": 12,
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"elements": [
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"S"
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"density": 3.3565194672712506,
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"volume": 202.93831633445598,
"volume_molar": 10.18435922136251,
"formula_full": "Li4 Cu4 S4",
"formula_reduced": "LiCuS",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:38:05.219000Z",
"spacegroup": 70
},
{
"id": "mp-568396",
"created_at": "2022-09-04T14:48:20.781912Z",
"structure_string": "Ba8 Fe16 Br64\n1.0\n11.512828 0.000000 0.000000\n0.000000 13.486960 0.000000\n0.000000 0.000000 22.271641\nBa Fe Br\n8 16 64\ndirect\n0.152149 0.470620 0.387609 Ba\n0.652149 0.529380 0.112391 Ba\n0.347851 0.470620 0.887609 Ba\n0.152149 0.970620 0.112391 Ba\n0.847851 0.029380 0.887609 Ba\n0.847851 0.529380 0.612391 Ba\n0.652149 0.029380 0.387609 Ba\n0.347851 0.970620 0.612391 Ba\n0.110989 0.029993 0.753409 Fe\n0.389011 0.529993 0.246591 Fe\n0.776187 0.270988 0.495653 Fe\n0.723813 0.770988 0.504347 Fe\n0.276187 0.729012 0.004347 Fe\n0.776187 0.770988 0.004347 Fe\n0.389011 0.029993 0.253409 Fe\n0.723813 0.270988 0.995653 Fe\n0.276187 0.229012 0.495653 Fe\n0.223813 0.729012 0.504347 Fe\n0.889011 0.970007 0.246591 Fe\n0.610989 0.970007 0.746591 Fe\n0.610989 0.470007 0.753409 Fe\n0.223813 0.229012 0.995653 Fe\n0.110989 0.529993 0.746591 Fe\n0.889011 0.470007 0.253409 Fe\n0.285654 0.115373 0.733580 Br\n0.613812 0.056917 0.654359 Br\n0.816556 0.783419 0.598027 Br\n0.683444 0.283419 0.401973 Br\n0.183444 0.716581 0.098027 Br\n0.113812 0.443083 0.654359 Br\n0.683731 0.601248 0.490822 Br\n0.045763 0.357912 0.261531 Br\n0.449312 0.630274 0.000825 Br\n0.454237 0.357912 0.761531 Br\n0.954237 0.142088 0.761531 Br\n0.316556 0.716581 0.598027 Br\n0.162309 0.663013 0.926439 Br\n0.113812 0.943083 0.845641 Br\n0.214346 0.615373 0.266420 Br\n0.089510 0.916590 0.673062 Br\n0.545763 0.142088 0.261531 Br\n0.886188 0.556917 0.345641 Br\n0.662309 0.336987 0.573561 Br\n0.386188 0.943083 0.345641 Br\n0.816269 0.101248 0.509178 Br\n0.683444 0.783419 0.098027 Br\n0.816269 0.601248 0.990822 Br\n0.589510 0.583410 0.673062 Br\n0.316269 0.398752 0.509178 Br\n0.785654 0.884627 0.766420 Br\n0.089510 0.416590 0.826938 Br\n0.949312 0.869726 0.000825 Br\n0.050688 0.130274 0.999175 Br\n0.410490 0.916590 0.173062 Br\n0.886188 0.056917 0.154359 Br\n0.183731 0.898752 0.490822 Br\n0.662309 0.836987 0.926439 Br\n0.545763 0.642088 0.238469 Br\n0.183731 0.398752 0.009178 Br\n0.589510 0.083410 0.826938 Br\n0.410490 0.416590 0.326938 Br\n0.316556 0.216581 0.901973 Br\n0.337691 0.663013 0.426439 Br\n0.337691 0.163013 0.073561 Br\n0.285654 0.615373 0.766420 Br\n0.954237 0.642088 0.738469 Br\n0.449312 0.130274 0.499175 Br\n0.050688 0.630274 0.500825 Br\n0.162309 0.163013 0.573561 Br\n0.910490 0.083410 0.326938 Br\n0.683731 0.101248 0.009178 Br\n0.910490 0.583410 0.173062 Br\n0.183444 0.216581 0.401973 Br\n0.454237 0.857912 0.738469 Br\n0.045763 0.857912 0.238469 Br\n0.949312 0.369726 0.499175 Br\n0.550688 0.369726 0.999175 Br\n0.785654 0.384627 0.733580 Br\n0.714346 0.884627 0.266420 Br\n0.550688 0.869726 0.500825 Br\n0.214346 0.115373 0.233580 Br\n0.837691 0.836987 0.426439 Br\n0.613812 0.556917 0.845641 Br\n0.837691 0.336987 0.073561 Br\n0.386188 0.443083 0.154359 Br\n0.316269 0.898752 0.990822 Br\n0.816556 0.283419 0.901973 Br\n0.714346 0.384627 0.233580 Br\n",
"nsites": 88,
"nelements": 3,
"elements": [
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"Fe",
"Br"
],
"chemical_system": "Ba-Br-Fe",
"density": 3.412129521716593,
"density_atomic": 0.025446869859749744,
"volume": 3458.185642674774,
"volume_molar": 23.66554626636199,
"formula_full": "Ba8 Fe16 Br64",
"formula_reduced": "Ba(FeBr4)2",
"formula_anonymous": "AB2C8",
"energy": -377.06556091,
"energy_per_atom": -4.284835919431818,
"energy_above_hull": null,
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"band_gap": 0.7292000000000001,
"is_gap_direct": true,
"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.729000Z",
"spacegroup": 61
},
{
"id": "mp-1179718",
"created_at": "2022-09-04T14:46:10.089606Z",
"structure_string": "Rb2 Sb6 S10 O2\n1.0\n6.896559 0.000000 0.000000\n-0.570111 8.915568 0.000000\n-1.814192 -3.116588 10.103272\nRb Sb S O\n2 6 10 2\ndirect\n0.180348 0.154939 0.175574 Rb\n0.819652 0.845061 0.824426 Rb\n0.329937 0.685271 0.440418 Sb\n0.670063 0.314729 0.559582 Sb\n0.695618 0.540501 0.140901 Sb\n0.304382 0.459499 0.859099 Sb\n0.717888 0.963334 0.385981 Sb\n0.282112 0.036666 0.614019 Sb\n0.350932 0.906249 0.338814 S\n0.649068 0.093751 0.661186 S\n0.332304 0.505836 0.110971 S\n0.667696 0.494164 0.889029 S\n0.673387 0.651304 0.443096 S\n0.326613 0.348696 0.556904 S\n0.741935 0.840236 0.153909 S\n0.258065 0.159764 0.846091 S\n0.621183 0.212924 0.066080 S\n0.378817 0.787076 0.933920 S\n0.197802 0.863133 0.976337 O\n0.802198 0.136867 0.023663 O\n",
"nsites": 20,
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"elements": [
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"Sb",
"S",
"O"
],
"chemical_system": "O-Rb-S-Sb",
"density": 3.352379087573948,
"density_atomic": 0.03219485531845838,
"volume": 621.2172659938415,
"volume_molar": 18.705289091786373,
"formula_full": "Rb2 Sb6 S10 O2",
"formula_reduced": "RbSb3S5O",
"formula_anonymous": "ABC3D5",
"energy": -85.69656125,
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"updated_at": "2021-11-28T01:37:12.926000Z",
"spacegroup": 2
},
{
"id": "mp-862906",
"created_at": "2022-09-04T14:48:13.238551Z",
"structure_string": "Pm1 Ga1 Cu2\n1.0\n0.000000 3.287298 3.287298\n3.287298 0.000000 3.287298\n3.287298 3.287298 0.000000\nPm Ga Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
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"elements": [
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"Ga",
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],
"chemical_system": "Cu-Ga-Pm",
"density": 7.989010507875921,
"density_atomic": 0.05630056706484385,
"volume": 71.04724176921741,
"volume_molar": 10.696412263599468,
"formula_full": "Pm1 Ga1 Cu2",
"formula_reduced": "PmGaCu2",
"formula_anonymous": "ABC2",
"energy": -17.13892519,
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"updated_at": "2021-11-28T01:38:31.922000Z",
"spacegroup": 225
},
{
"id": "mp-1205641",
"created_at": "2022-09-04T14:46:32.098995Z",
"structure_string": "Rb4 P4 Pt2\n1.0\n3.323504 -7.169843 0.000000\n3.323504 7.169843 0.000000\n0.000000 0.000000 6.318850\nRb P Pt\n4 4 2\ndirect\n0.787670 0.212330 0.250000 Rb\n0.212330 0.787670 0.750000 Rb\n0.420063 0.579937 0.250000 Rb\n0.579937 0.420063 0.750000 Rb\n0.937552 0.732487 0.250000 P\n0.062448 0.267513 0.750000 P\n0.267513 0.062448 0.250000 P\n0.732487 0.937552 0.750000 P\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 10,
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],
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"density": 4.719713189949751,
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"volume": 301.1437771836354,
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"formula_full": "Rb4 P4 Pt2",
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"spacegroup": 63
},
{
"id": "mp-1111262",
"created_at": "2022-09-04T14:41:20.938321Z",
"structure_string": "Li2 Sc1 Cu1 Cl6\n1.0\n0.000000 4.953342 4.953342\n4.953342 0.000000 4.953342\n4.953342 4.953342 0.000000\nLi Sc Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Cu\n0.749928 0.250072 0.250072 Cl\n0.250072 0.250072 0.749928 Cl\n0.250072 0.749928 0.749928 Cl\n0.250072 0.749928 0.250072 Cl\n0.749928 0.250072 0.749928 Cl\n0.749928 0.749928 0.250072 Cl\n",
"nsites": 10,
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"elements": [
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"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Li-Sc",
"density": 2.2892913319535233,
"density_atomic": 0.04114102054552378,
"volume": 243.06640592288417,
"volume_molar": 14.637801104949062,
"formula_full": "Li2 Sc1 Cu1 Cl6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:20.155000Z",
"spacegroup": 225
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{
"id": "mp-1120805",
"created_at": "2022-09-04T14:45:30.256324Z",
"structure_string": "H24 Pb2 C4 I12 N4\n1.0\n8.698290 0.000000 0.000000\n0.001509 8.721189 0.000000\n0.005919 0.263561 13.052757\nH Pb C I N\n24 2 4 12 4\ndirect\n0.651015 0.979797 0.771219 H\n0.516760 0.966439 0.667349 H\n0.501123 0.838697 0.776465 H\n0.453263 0.179409 0.779510 H\n0.438793 0.058914 0.880309 H\n0.313201 0.046372 0.784677 H\n0.935262 0.402944 0.883260 H\n0.951775 0.279187 0.788250 H\n0.810766 0.411557 0.785530 H\n0.148373 0.479160 0.772712 H\n0.997847 0.619658 0.770071 H\n0.016119 0.487429 0.667077 H\n0.954436 0.687293 0.281142 H\n0.944295 0.564533 0.380955 H\n0.821354 0.547162 0.284251 H\n0.162563 0.499227 0.272992 H\n0.031181 0.479934 0.167964 H\n0.020999 0.349792 0.276060 H\n0.721218 0.047219 0.287671 H\n0.592636 0.065905 0.382496 H\n0.589102 0.188550 0.283515 H\n0.520494 0.851703 0.274816 H\n0.516112 0.983179 0.167328 H\n0.380234 0.002439 0.269762 H\n0.519979 0.483349 0.508212 Pb\n0.014636 0.971715 0.007001 Pb\n0.029547 0.502690 0.749541 C\n0.531845 0.954832 0.750306 C\n0.045419 0.467878 0.250967 C\n0.498153 0.970316 0.249977 C\n0.723644 0.162390 0.006546 I\n0.304932 0.791431 0.005804 I\n0.201716 0.262835 0.005996 I\n0.830992 0.681730 0.010117 I\n0.342830 0.188432 0.510042 I\n0.713198 0.769470 0.504946 I\n0.815445 0.299561 0.508560 I\n0.234984 0.670980 0.505255 I\n0.523452 0.472079 0.744376 I\n0.530684 0.478698 0.270968 I\n0.007215 0.974957 0.243378 I\n0.018850 0.990582 0.770252 I\n0.925638 0.392737 0.804809 N\n0.428467 0.066658 0.801540 N\n0.935148 0.572871 0.302198 N\n0.607062 0.073683 0.303969 N\n",
"nsites": 46,
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"I",
"N"
],
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"density": 3.4639001467743187,
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"volume": 990.1747198733217,
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"formula_full": "H24 Pb2 C4 I12 N4",
"formula_reduced": "H12PbC2(I3N)2",
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"updated_at": "2021-11-28T01:36:57.122000Z",
"spacegroup": 1
},
{
"id": "mp-574430",
"created_at": "2022-09-04T14:39:12.175115Z",
"structure_string": "Ba2 U2 I12\n1.0\n7.292690 4.179437 0.000000\n-7.292690 4.179437 0.000000\n0.000000 3.000497 15.058469\nBa U I\n2 2 12\ndirect\n0.169494 0.334346 0.996670 Ba\n0.334346 0.169494 0.496670 Ba\n0.666665 0.840450 0.498991 U\n0.840450 0.666665 0.998991 U\n0.592945 0.715402 0.882364 I\n0.715402 0.592945 0.382364 I\n0.888519 0.428181 0.875217 I\n0.611000 0.076210 0.621357 I\n0.428181 0.888519 0.375217 I\n0.000508 0.189579 0.387058 I\n0.189579 0.000508 0.887058 I\n0.915294 0.799549 0.617688 I\n0.076210 0.611000 0.121357 I\n0.500631 0.331226 0.115255 I\n0.331226 0.500631 0.615255 I\n0.799549 0.915294 0.117688 I\n",
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"density": 4.112824798106604,
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"volume": 917.9443453415354,
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"formula_full": "Ba2 U2 I12",
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},
{
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"elements": [
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"chemical_system": "I-Ni",
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"formula_full": "Ni3 I1",
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"spacegroup": 139
},
{
"id": "mp-1094013",
"created_at": "2022-09-04T14:46:35.620330Z",
"structure_string": "Zn4 Ga8 S16\n1.0\n5.992700 0.000000 0.000000\n0.000000 7.331331 0.000000\n0.000000 0.000000 12.495050\nZn Ga S\n4 8 16\ndirect\n0.004622 0.750000 0.266757 Zn\n0.495378 0.750000 0.766757 Zn\n0.995378 0.250000 0.733243 Zn\n0.504622 0.250000 0.233243 Zn\n0.583512 0.750000 0.086174 Ga\n0.916488 0.750000 0.586174 Ga\n0.416488 0.250000 0.913826 Ga\n0.083512 0.250000 0.413826 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.206337 0.750000 0.089971 S\n0.293663 0.750000 0.589971 S\n0.793663 0.250000 0.910029 S\n0.706337 0.250000 0.410029 S\n0.738285 0.750000 0.422236 S\n0.761715 0.750000 0.922236 S\n0.261715 0.250000 0.577764 S\n0.238285 0.250000 0.077764 S\n0.759170 0.504322 0.162058 S\n0.740830 0.995678 0.662058 S\n0.240830 0.004322 0.837942 S\n0.259170 0.495678 0.337942 S\n0.240830 0.495678 0.837942 S\n0.259170 0.004322 0.337942 S\n0.759170 0.995678 0.162058 S\n0.740830 0.504322 0.662058 S\n",
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},
{
"id": "mp-966800",
"created_at": "2022-09-04T14:39:28.165051Z",
"structure_string": "In2 P2\n1.0\n2.105229 -3.646364 0.000000\n2.105229 3.646364 0.000000\n0.000000 0.000000 6.902184\nIn P\n2 2\ndirect\n0.666667 0.333333 0.500019 In\n0.333333 0.666667 0.000019 In\n0.666667 0.333333 0.874982 P\n0.333333 0.666667 0.374982 P\n",
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],
"chemical_system": "In-P",
"density": 4.569158099831786,
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"updated_at": "2021-11-28T01:34:41.727000Z",
"spacegroup": 186
}
]
}