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{
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"results": [
{
"id": "mp-1102225",
"created_at": "2022-09-04T14:46:13.019331Z",
"structure_string": "Pb4 Br4 O4\n1.0\n3.967475 0.000000 0.000000\n0.000000 7.173242 0.000000\n0.000000 0.000000 9.785178\nPb Br O\n4 4 4\ndirect\n0.250000 0.685470 0.429339 Pb\n0.250000 0.185470 0.070661 Pb\n0.750000 0.314530 0.570661 Pb\n0.750000 0.814530 0.929339 Pb\n0.250000 0.960560 0.673663 Br\n0.250000 0.460560 0.826337 Br\n0.750000 0.039440 0.326337 Br\n0.750000 0.539440 0.173663 Br\n0.250000 0.875863 0.030608 O\n0.250000 0.375863 0.469392 O\n0.750000 0.124137 0.969392 O\n0.750000 0.624137 0.530608 O\n",
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{
"id": "mp-11031",
"created_at": "2022-09-04T14:41:05.617221Z",
"structure_string": "Ce2 Al14 Au6\n1.0\n7.447431 -4.084547 0.000000\n7.447431 4.084547 0.000000\n5.207260 0.000000 6.710604\nCe Al Au\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.430956 0.647405 0.830722 Al\n0.830722 0.430956 0.647405 Al\n0.647405 0.830722 0.430956 Al\n0.069044 0.669278 0.852595 Al\n0.852595 0.069044 0.669278 Al\n0.669278 0.852595 0.069044 Al\n0.569044 0.352595 0.169278 Al\n0.169278 0.569044 0.352595 Al\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.330722 0.147405 0.930956 Al\n0.147405 0.930956 0.330722 Al\n0.930956 0.330722 0.147405 Al\n0.352595 0.169278 0.569044 Al\n0.750000 0.070295 0.429705 Au\n0.429705 0.750000 0.070295 Au\n0.070295 0.429705 0.750000 Au\n0.250000 0.929705 0.570295 Au\n0.570295 0.250000 0.929705 Au\n0.929705 0.570295 0.250000 Au\n",
"nsites": 22,
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"density": 7.48292400571063,
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"volume": 408.264852365713,
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"formula_full": "Ce2 Al14 Au6",
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"updated_at": "2021-11-28T01:35:23.003000Z",
"spacegroup": 167
},
{
"id": "mp-9898",
"created_at": "2022-09-04T14:46:18.737871Z",
"structure_string": "Ba2 Cu2 As2\n1.0\n2.188456 -3.790517 0.000000\n2.188456 3.790517 0.000000\n0.000000 0.000000 9.277041\nBa Cu As\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.750000 Cu\n0.333333 0.666667 0.250000 As\n0.666667 0.333333 0.750000 As\n",
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"volume": 153.9131546508197,
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"formula_full": "Ba2 Cu2 As2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:26.344000Z",
"spacegroup": 194
},
{
"id": "mp-1094002",
"created_at": "2022-09-04T14:46:04.136712Z",
"structure_string": "Zn2 Ga4 S8\n1.0\n0.000000 5.105884 5.105884\n5.105884 0.000000 5.105884\n5.105884 5.105884 0.000000\nZn Ga S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.125000 0.625000 0.125000 Ga\n0.625000 0.125000 0.125000 Ga\n0.125000 0.125000 0.125000 Ga\n0.125000 0.125000 0.625000 Ga\n0.366376 0.900872 0.366376 S\n0.900872 0.366376 0.366376 S\n0.366376 0.366376 0.366376 S\n0.366376 0.366376 0.900872 S\n0.883624 0.349128 0.883624 S\n0.349128 0.883624 0.883624 S\n0.883624 0.883624 0.883624 S\n0.883624 0.883624 0.349128 S\n",
"nsites": 14,
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"chemical_system": "Ga-S-Zn",
"density": 4.155568589971941,
"density_atomic": 0.05258782491543702,
"volume": 266.2213168639788,
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"formula_full": "Zn2 Ga4 S8",
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"energy": -60.3148585,
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"spacegroup": 227
},
{
"id": "mp-27770",
"created_at": "2022-09-04T14:39:42.273479Z",
"structure_string": "Rh2 Cl6\n1.0\n5.274281 3.046505 0.000000\n-5.274281 3.046505 0.000000\n0.000000 2.029950 6.196888\nRh Cl\n2 6\ndirect\n0.166683 0.833317 0.000000 Rh\n0.833317 0.166683 0.000000 Rh\n0.429396 0.075621 0.211860 Cl\n0.924379 0.570604 0.788140 Cl\n0.216837 0.216837 0.787697 Cl\n0.783163 0.783163 0.212303 Cl\n0.075621 0.429396 0.211860 Cl\n0.570604 0.924379 0.788140 Cl\n",
"nsites": 8,
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"elements": [
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"Cl"
],
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"density": 3.4898426924280828,
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"volume": 199.1447226297445,
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"formula_full": "Rh2 Cl6",
"formula_reduced": "RhCl3",
"formula_anonymous": "AB3",
"energy": -34.46508628,
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"updated_at": "2021-11-28T01:34:35.383000Z",
"spacegroup": 12
},
{
"id": "mp-1078003",
"created_at": "2022-09-04T14:42:05.786751Z",
"structure_string": "Dy1 Ga5 Co1\n1.0\n4.229702 0.000000 0.000000\n0.000000 4.229702 0.000000\n0.000000 0.000000 6.789588\nDy Ga Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.690141 Ga\n0.000000 0.500000 0.690141 Ga\n0.500000 0.000000 0.309859 Ga\n0.000000 0.500000 0.309859 Ga\n0.000000 0.000000 0.500000 Co\n",
"nsites": 7,
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"elements": [
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"Ga",
"Co"
],
"chemical_system": "Co-Dy-Ga",
"density": 7.792874989760988,
"density_atomic": 0.05762820298159091,
"volume": 121.46830263362752,
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"formula_full": "Dy1 Ga5 Co1",
"formula_reduced": "DyGa5Co",
"formula_anonymous": "ABC5",
"energy": -30.15674495,
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"updated_at": "2021-11-28T01:35:32.180000Z",
"spacegroup": 123
},
{
"id": "mp-569883",
"created_at": "2022-09-04T14:46:54.641103Z",
"structure_string": "Rb16 P24 Se48\n1.0\n10.856724 0.000000 0.000000\n0.000000 15.606418 0.000000\n0.000000 0.000000 16.997476\nRb P Se\n16 24 48\ndirect\n0.238487 0.301992 0.525523 Rb\n0.238487 0.801992 0.974477 Rb\n0.275458 0.544167 0.278508 Rb\n0.761513 0.301992 0.025523 Rb\n0.724542 0.544167 0.778508 Rb\n0.762269 0.019752 0.163354 Rb\n0.762269 0.519752 0.336646 Rb\n0.267259 0.841900 0.410560 Rb\n0.724542 0.044167 0.721492 Rb\n0.237731 0.519752 0.836646 Rb\n0.237731 0.019752 0.663354 Rb\n0.275458 0.044167 0.221492 Rb\n0.732741 0.341900 0.589440 Rb\n0.761513 0.801992 0.474477 Rb\n0.732741 0.841900 0.910560 Rb\n0.267259 0.341900 0.089440 Rb\n0.936208 0.061739 0.532643 P\n0.801932 0.162341 0.321003 P\n0.709800 0.192237 0.433748 P\n0.045523 0.558302 0.083965 P\n0.709800 0.692237 0.066252 P\n0.063792 0.061739 0.032643 P\n0.290200 0.192237 0.933748 P\n0.045523 0.058302 0.416035 P\n0.464797 0.795778 0.161731 P\n0.936208 0.561739 0.967357 P\n0.464797 0.295778 0.338269 P\n0.535203 0.795778 0.661731 P\n0.198068 0.162341 0.821003 P\n0.954477 0.058302 0.916035 P\n0.423689 0.799098 0.776770 P\n0.801932 0.662341 0.178997 P\n0.576311 0.299098 0.223230 P\n0.198068 0.662341 0.678997 P\n0.954477 0.558302 0.583965 P\n0.290200 0.692237 0.566252 P\n0.576311 0.799098 0.276770 P\n0.063792 0.561739 0.467357 P\n0.535203 0.295778 0.838269 P\n0.423689 0.299098 0.723230 P\n0.044668 0.437212 0.413519 Se\n0.761885 0.570253 0.552214 Se\n0.761885 0.070253 0.947786 Se\n0.513792 0.161319 0.388743 Se\n0.999953 0.191841 0.862374 Se\n0.485930 0.397152 0.918449 Se\n0.955332 0.437212 0.913519 Se\n0.439532 0.927478 0.823322 Se\n0.529927 0.192467 0.147485 Se\n0.044668 0.937212 0.086481 Se\n0.733756 0.556951 0.010673 Se\n0.780345 0.797947 0.234958 Se\n0.275796 0.284010 0.301573 Se\n0.000047 0.691841 0.137626 Se\n0.513792 0.661319 0.111257 Se\n0.955332 0.937212 0.586481 Se\n0.219655 0.797947 0.734958 Se\n0.486208 0.161319 0.888743 Se\n0.514070 0.397152 0.418449 Se\n0.000047 0.191841 0.362374 Se\n0.989018 0.454333 0.158742 Se\n0.021784 0.672701 0.396354 Se\n0.999953 0.691841 0.637626 Se\n0.266244 0.056951 0.989327 Se\n0.470073 0.692467 0.852515 Se\n0.989018 0.954333 0.341258 Se\n0.978216 0.672701 0.896354 Se\n0.010982 0.954333 0.841258 Se\n0.560468 0.427478 0.176678 Se\n0.486208 0.661319 0.611257 Se\n0.733756 0.056951 0.489327 Se\n0.266244 0.556951 0.510673 Se\n0.238115 0.570253 0.052214 Se\n0.978216 0.172701 0.603646 Se\n0.724204 0.284010 0.801573 Se\n0.529927 0.692467 0.352515 Se\n0.010982 0.454333 0.658742 Se\n0.724204 0.784010 0.698427 Se\n0.780345 0.297947 0.265042 Se\n0.219655 0.297947 0.765042 Se\n0.238115 0.070253 0.447786 Se\n0.439532 0.427478 0.676678 Se\n0.021784 0.172701 0.103646 Se\n0.514070 0.897152 0.081551 Se\n0.560468 0.927478 0.323322 Se\n0.485930 0.897152 0.581551 Se\n0.275796 0.784010 0.198427 Se\n0.470073 0.192467 0.647485 Se\n",
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"volume": 2879.9600856668585,
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"formula_full": "Rb16 P24 Se48",
"formula_reduced": "Rb2(PSe2)3",
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"energy": -379.10617902,
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{
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"created_at": "2022-09-04T14:47:36.467577Z",
"structure_string": "Yb1 Bi1 Pd1\n1.0\n0.000000 3.388305 3.388305\n3.388305 0.000000 3.388305\n3.388305 3.388305 0.000000\nYb Bi Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Bi\n0.750000 0.750000 0.750000 Pd\n",
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"formula_full": "Yb1 Bi1 Pd1",
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"updated_at": "2021-11-28T01:38:13.373000Z",
"spacegroup": 216
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{
"id": "mp-1025526",
"created_at": "2022-09-04T14:41:54.229277Z",
"structure_string": "Lu2 Au6\n1.0\n5.011953 0.000000 0.000000\n0.000000 5.162515 0.000000\n0.000000 0.000000 6.038062\nLu Au\n2 6\ndirect\n0.000000 0.345640 0.000000 Lu\n0.500000 0.654360 0.500000 Lu\n0.500000 0.655253 0.000000 Au\n0.000000 0.344747 0.500000 Au\n0.000000 0.841882 0.747625 Au\n0.000000 0.841882 0.252375 Au\n0.500000 0.158118 0.752375 Au\n0.500000 0.158118 0.247625 Au\n",
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{
"id": "mp-571648",
"created_at": "2022-09-04T14:46:16.610731Z",
"structure_string": "Rb2 Mn1 Cl6\n1.0\n0.000000 5.079575 5.079575\n5.079575 0.000000 5.079575\n5.079575 5.079575 0.000000\nRb Mn Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mn\n0.774130 0.225870 0.774130 Cl\n0.225870 0.774130 0.225870 Cl\n0.774130 0.774130 0.225870 Cl\n0.225870 0.774130 0.774130 Cl\n0.774130 0.225870 0.225870 Cl\n0.225870 0.225870 0.774130 Cl\n",
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"formula_full": "Rb2 Mn1 Cl6",
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{
"id": "mp-1183809",
"created_at": "2022-09-04T14:39:07.724155Z",
"structure_string": "Ce2 Hg1 Pb1\n1.0\n0.000000 3.919307 3.919307\n3.919307 0.000000 3.919307\n3.919307 3.919307 0.000000\nCe Hg Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "mp-7615",
"created_at": "2022-09-04T14:47:24.244864Z",
"structure_string": "Rb3 Tl1 F6\n1.0\n-3.500033 3.500033 4.903439\n3.500033 -3.500033 4.903439\n3.500033 3.500033 -4.903439\nRb Tl F\n3 1 6\ndirect\n0.250000 0.750000 0.500000 Rb\n0.750000 0.250000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Tl\n0.000000 0.690096 0.690096 F\n0.690096 0.000000 0.690096 F\n0.309904 0.000000 0.309904 F\n0.000000 0.309904 0.309904 F\n0.232188 0.232188 0.000000 F\n0.767812 0.767812 0.000000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Tl",
"F"
],
"chemical_system": "F-Rb-Tl",
"density": 3.972313555749871,
"density_atomic": 0.041619317444549914,
"volume": 240.2730417989954,
"volume_molar": 14.46958078546914,
"formula_full": "Rb3 Tl1 F6",
"formula_reduced": "Rb3TlF6",
"formula_anonymous": "AB3C6",
"energy": -43.07753386,
"energy_per_atom": -4.307753386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.30553386,
"band_gap": 3.1456,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.896000Z",
"spacegroup": 139
}
]
}