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"results": [
{
"id": "mp-31309",
"created_at": "2022-09-04T14:42:14.822837Z",
"structure_string": "Rb8 In8 Se16\n1.0\n5.878470 5.880975 0.000000\n-5.878470 5.880975 0.000000\n0.000000 2.927688 16.315115\nRb In Se\n8 8 16\ndirect\n0.847794 0.222201 0.609998 Rb\n0.221462 0.346289 0.113885 Rb\n0.346289 0.221462 0.613885 Rb\n0.778538 0.653711 0.886115 Rb\n0.222201 0.847794 0.109998 Rb\n0.152206 0.777799 0.390002 Rb\n0.777799 0.152206 0.890002 Rb\n0.653711 0.778538 0.386115 Rb\n0.709982 0.086498 0.160231 In\n0.913502 0.290018 0.339769 In\n0.290018 0.913502 0.839769 In\n0.086498 0.709982 0.660231 In\n0.416481 0.290154 0.339469 In\n0.709846 0.583519 0.160531 In\n0.583519 0.709846 0.660531 In\n0.290154 0.416481 0.839469 In\n0.576183 0.423817 0.750000 Se\n0.423817 0.576183 0.250000 Se\n0.048951 0.951049 0.750000 Se\n0.951049 0.048951 0.250000 Se\n0.048746 0.423920 0.749909 Se\n0.576080 0.951254 0.750091 Se\n0.951254 0.576080 0.250091 Se\n0.423920 0.048746 0.249909 Se\n0.859441 0.734908 0.561395 Se\n0.265092 0.140559 0.938605 Se\n0.140559 0.265092 0.438605 Se\n0.639796 0.265245 0.439433 Se\n0.265245 0.639796 0.939433 Se\n0.360204 0.734755 0.560567 Se\n0.734755 0.360204 0.060567 Se\n0.734908 0.859441 0.061395 Se\n",
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"elements": [
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],
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"formula_full": "Rb8 In8 Se16",
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"spacegroup": 15
},
{
"id": "mp-1023930",
"created_at": "2022-09-04T14:45:01.732977Z",
"structure_string": "Mo1 W1 Se2 S2\n1.0\n1.628704 -2.820999 0.000000\n1.628704 2.820999 0.000000\n0.000000 0.000000 23.017742\nMo W Se S\n1 1 2 2\ndirect\n0.666667 0.333333 0.451435 Mo\n0.333333 0.666667 0.150446 W\n0.666667 0.333333 0.076242 Se\n0.666667 0.333333 0.224615 Se\n0.333333 0.666667 0.518477 S\n0.333333 0.666667 0.384388 S\n",
"nsites": 6,
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"elements": [
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"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 3.9397431506222063,
"density_atomic": 0.028367002155501145,
"volume": 211.5133621490713,
"volume_molar": 21.229387324709393,
"formula_full": "Mo1 W1 Se2 S2",
"formula_reduced": "MoW(SeS)2",
"formula_anonymous": "ABC2D2",
"energy": -45.20565689,
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"band_gap": 0.4777000000000001,
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"total_magnetization": 9.88e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.014000Z",
"spacegroup": 156
},
{
"id": "mp-989194",
"created_at": "2022-09-04T14:47:37.001913Z",
"structure_string": "Sn2 Br2 Cl2\n1.0\n6.073206 0.000000 0.000000\n0.000000 6.073206 0.000000\n0.000000 0.000000 5.734654\nSn Br Cl\n2 2 2\ndirect\n0.500000 0.000000 0.871959 Sn\n0.000000 0.500000 0.128041 Sn\n0.500000 0.500000 0.000000 Br\n0.000000 0.000000 0.000000 Br\n0.000000 0.500000 0.561332 Cl\n0.500000 0.000000 0.438668 Cl\n",
"nsites": 6,
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"elements": [
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"Br",
"Cl"
],
"chemical_system": "Br-Cl-Sn",
"density": 3.675158190900963,
"density_atomic": 0.028366647090603558,
"volume": 211.51600965866348,
"volume_molar": 21.229653052633182,
"formula_full": "Sn2 Br2 Cl2",
"formula_reduced": "SnBrCl",
"formula_anonymous": "ABC",
"energy": -22.16402781,
"energy_per_atom": -3.694004635,
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"band_gap": 1.1451,
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"total_magnetization": 5.55e-05,
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"updated_at": "2021-11-28T01:38:16.106000Z",
"spacegroup": 129
},
{
"id": "mp-1213746",
"created_at": "2022-09-04T14:41:36.366704Z",
"structure_string": "Cs8 Yb4 Cl20\n1.0\n7.305301 0.000000 0.000000\n0.000000 9.939333 0.000000\n0.000000 0.000000 15.538978\nCs Yb Cl\n8 4 20\ndirect\n0.250000 0.665341 0.916155 Cs\n0.750000 0.334659 0.083845 Cs\n0.750000 0.834659 0.416155 Cs\n0.250000 0.165341 0.583845 Cs\n0.250000 0.974811 0.210964 Cs\n0.750000 0.025189 0.789036 Cs\n0.750000 0.525189 0.710964 Cs\n0.250000 0.474811 0.289036 Cs\n0.250000 0.675118 0.562499 Yb\n0.750000 0.324882 0.437501 Yb\n0.750000 0.824882 0.062499 Yb\n0.250000 0.175118 0.937501 Yb\n0.250000 0.507037 0.699806 Cl\n0.750000 0.492963 0.300194 Cl\n0.750000 0.992963 0.199806 Cl\n0.250000 0.007037 0.800194 Cl\n0.511211 0.839826 0.624607 Cl\n0.488789 0.160174 0.375393 Cl\n0.488789 0.660174 0.124607 Cl\n0.011211 0.160174 0.375393 Cl\n0.511211 0.339826 0.875393 Cl\n0.988789 0.839826 0.624607 Cl\n0.988789 0.339826 0.875393 Cl\n0.011211 0.660174 0.124607 Cl\n0.250000 0.783212 0.405370 Cl\n0.750000 0.216788 0.594630 Cl\n0.750000 0.716788 0.905370 Cl\n0.250000 0.283212 0.094630 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
"nsites": 32,
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"elements": [
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"Yb",
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],
"chemical_system": "Cl-Cs-Yb",
"density": 3.627051318497487,
"density_atomic": 0.028361694228719952,
"volume": 1128.282384752452,
"volume_molar": 21.233360431274196,
"formula_full": "Cs8 Yb4 Cl20",
"formula_reduced": "Cs2YbCl5",
"formula_anonymous": "AB2C5",
"energy": -121.18183072,
"energy_per_atom": -3.78693221,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.077000Z",
"spacegroup": 62
},
{
"id": "mp-1111175",
"created_at": "2022-09-04T14:42:29.570423Z",
"structure_string": "K3 Dy1 Cl6\n1.0\n0.000000 5.607224 5.607224\n5.607224 0.000000 5.607224\n5.607224 5.607224 0.000000\nK Dy Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Dy\n0.765512 0.234488 0.234488 Cl\n0.234488 0.234488 0.765512 Cl\n0.234488 0.765512 0.765512 Cl\n0.234488 0.765512 0.234488 Cl\n0.765512 0.234488 0.765512 Cl\n0.765512 0.765512 0.234488 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Dy",
"Cl"
],
"chemical_system": "Cl-Dy-K",
"density": 2.3194926164467464,
"density_atomic": 0.0283613099938096,
"volume": 352.59302204949955,
"volume_molar": 21.2336480977587,
"formula_full": "K3 Dy1 Cl6",
"formula_reduced": "K3DyCl6",
"formula_anonymous": "AB3C6",
"energy": -43.28750553,
"energy_per_atom": -4.328750553,
"energy_above_hull": null,
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"energy_uncorrected": -39.60350553,
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"updated_at": "2021-11-28T01:35:49.925000Z",
"spacegroup": 225
},
{
"id": "mp-27735",
"created_at": "2022-09-04T14:45:13.398407Z",
"structure_string": "Ga4 Sb4 Cl24\n1.0\n7.931724 0.000000 0.000000\n0.000000 10.656932 0.000000\n0.000000 2.855948 13.348500\nGa Sb Cl\n4 4 24\ndirect\n0.763587 0.658954 0.921482 Ga\n0.263587 0.341046 0.578518 Ga\n0.236413 0.341046 0.078518 Ga\n0.736413 0.658954 0.421482 Ga\n0.232426 0.755566 0.373714 Sb\n0.732426 0.244434 0.126286 Sb\n0.767574 0.244434 0.626286 Sb\n0.267574 0.755566 0.873714 Sb\n0.663961 0.041836 0.094564 Cl\n0.163961 0.958164 0.405436 Cl\n0.336039 0.958164 0.905436 Cl\n0.836039 0.041836 0.594564 Cl\n0.813581 0.180236 0.295197 Cl\n0.313581 0.819764 0.204803 Cl\n0.186419 0.819764 0.704803 Cl\n0.686419 0.180236 0.795197 Cl\n0.415813 0.257360 0.205186 Cl\n0.915813 0.742640 0.294814 Cl\n0.584187 0.742640 0.794814 Cl\n0.084187 0.257360 0.705186 Cl\n0.380991 0.380020 0.940856 Cl\n0.880991 0.619980 0.559144 Cl\n0.619009 0.619980 0.059144 Cl\n0.119009 0.380020 0.440856 Cl\n0.896706 0.503583 0.875837 Cl\n0.396706 0.496417 0.624163 Cl\n0.103294 0.496417 0.124163 Cl\n0.603294 0.503583 0.375837 Cl\n0.053842 0.181112 0.069887 Cl\n0.553842 0.818888 0.430113 Cl\n0.946158 0.818888 0.930113 Cl\n0.446158 0.181112 0.569887 Cl\n",
"nsites": 32,
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"elements": [
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"Sb",
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],
"chemical_system": "Cl-Ga-Sb",
"density": 2.3794370425727545,
"density_atomic": 0.02836075082423475,
"volume": 1128.3199164337866,
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"formula_full": "Ga4 Sb4 Cl24",
"formula_reduced": "GaSbCl6",
"formula_anonymous": "ABC6",
"energy": -119.72257367,
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"updated_at": "2021-11-28T01:36:58.986000Z",
"spacegroup": 14
},
{
"id": "mp-1220095",
"created_at": "2022-09-04T14:46:06.713819Z",
"structure_string": "Nd1 Tl2 In1 Te4\n1.0\n-4.288305 4.288305 3.834883\n4.288305 -4.288305 3.834883\n4.288305 4.288305 -3.834883\nNd Tl In Te\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.587618 0.961539 0.000000 Te\n0.961539 0.587618 0.000000 Te\n0.038461 0.038461 0.626079 Te\n0.412382 0.412382 0.373921 Te\n",
"nsites": 8,
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],
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"formula_full": "Nd1 Tl2 In1 Te4",
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"energy": -31.59035733,
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"updated_at": "2021-11-28T01:37:25.549000Z",
"spacegroup": 121
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{
"id": "mp-1247556",
"created_at": "2022-09-04T14:39:41.021147Z",
"structure_string": "K1 Ba1 N1\n1.0\n7.871151 -4.568056 2.820251\n2.840594 3.015851 0.000000\n4.241560 -3.995075 4.735658\nK Ba N\n1 1 1\ndirect\n0.477760 0.261120 0.623452 K\n0.550575 0.724712 0.941643 Ba\n0.989665 0.005168 0.343904 N\n",
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{
"id": "mp-984796",
"created_at": "2022-09-04T14:43:22.526426Z",
"structure_string": "Ba1 Th3\n1.0\n-2.604287 2.604287 5.199105\n2.604287 -2.604287 5.199105\n2.604287 2.604287 -5.199105\nBa Th\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Th\n0.750000 0.250000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n",
"nsites": 4,
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"updated_at": "2021-11-28T01:36:15.748000Z",
"spacegroup": 139
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{
"id": "mp-23043",
"created_at": "2022-09-04T14:42:52.380241Z",
"structure_string": "Rb2 Pb4 Br10\n1.0\n-4.285195 4.285195 7.682029\n4.285195 -4.285195 7.682029\n4.285195 4.285195 -7.682029\nRb Pb Br\n2 4 10\ndirect\n0.750000 0.750000 0.000000 Rb\n0.250000 0.250000 0.000000 Rb\n0.667226 0.832774 0.500000 Pb\n0.167226 0.667226 0.834453 Pb\n0.332774 0.167226 0.500000 Pb\n0.832774 0.332774 0.165547 Pb\n0.215069 0.715069 0.189678 Br\n0.474610 0.974610 0.189678 Br\n0.500000 0.500000 0.000000 Br\n0.000000 0.000000 0.000000 Br\n0.784932 0.284932 0.810322 Br\n0.284932 0.474610 0.500000 Br\n0.974610 0.784932 0.500000 Br\n0.715068 0.525390 0.500000 Br\n0.525390 0.025390 0.810322 Br\n0.025390 0.215069 0.500000 Br\n",
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"density": 5.293573806089087,
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"volume": 564.2572041615899,
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"formula_full": "Rb2 Pb4 Br10",
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"energy": -56.93774033,
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{
"id": "mp-1186169",
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{
"id": "mp-1192829",
"created_at": "2022-09-04T14:46:16.618725Z",
"structure_string": "Cs6 Y4 Cl18\n1.0\n7.434749 -6.700741 0.000000\n7.434749 6.700741 0.000000\n1.395551 0.000000 9.910997\nCs Y Cl\n6 4 18\ndirect\n0.410596 0.089404 0.750000 Cs\n0.750000 0.410596 0.089404 Cs\n0.089404 0.750000 0.410596 Cs\n0.250000 0.589404 0.910596 Cs\n0.910596 0.250000 0.589404 Cs\n0.589404 0.910596 0.250000 Cs\n0.849382 0.849382 0.849382 Y\n0.349382 0.349382 0.349382 Y\n0.150618 0.150618 0.150618 Y\n0.650618 0.650618 0.650618 Y\n0.250000 0.100121 0.399879 Cl\n0.399879 0.250000 0.100121 Cl\n0.100121 0.399879 0.250000 Cl\n0.899879 0.600121 0.750000 Cl\n0.750000 0.899879 0.600121 Cl\n0.600121 0.750000 0.899879 Cl\n0.576848 0.235376 0.418471 Cl\n0.418471 0.576848 0.235376 Cl\n0.235376 0.418471 0.576848 Cl\n0.918471 0.735376 0.076848 Cl\n0.076848 0.918471 0.735376 Cl\n0.735376 0.076848 0.918471 Cl\n0.423152 0.764624 0.581529 Cl\n0.581529 0.423152 0.764624 Cl\n0.764624 0.581529 0.423152 Cl\n0.081529 0.264624 0.923152 Cl\n0.923152 0.081529 0.264624 Cl\n0.264624 0.923152 0.081529 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Y",
"Cl"
],
"chemical_system": "Cl-Cs-Y",
"density": 3.0120289823830686,
"density_atomic": 0.02835447092924481,
"volume": 987.4985877842917,
"volume_molar": 21.238769628350784,
"formula_full": "Cs6 Y4 Cl18",
"formula_reduced": "Cs3Y2Cl9",
"formula_anonymous": "A2B3C9",
"energy": -137.41363486,
"energy_per_atom": -4.907629816428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.36163486,
"band_gap": 4.8945,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.09e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.134000Z",
"spacegroup": 167
}
]
}