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{
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"results": [
{
"id": "mp-1042706",
"created_at": "2022-09-04T14:42:27.674542Z",
"structure_string": "Ca2 Mn8 O12\n1.0\n3.161064 -0.002549 -0.000047\n-1.584702 5.170973 0.000242\n-0.000231 0.000658 15.608552\nCa Mn O\n2 8 12\ndirect\n0.661702 0.323592 0.749981 Ca\n0.338288 0.676397 0.250018 Ca\n0.862950 0.725903 0.043044 Mn\n0.408017 0.816185 0.635394 Mn\n0.137041 0.274093 0.956954 Mn\n0.591986 0.183823 0.364609 Mn\n0.863059 0.725915 0.456932 Mn\n0.136964 0.274083 0.543071 Mn\n0.591894 0.183805 0.135385 Mn\n0.408118 0.816217 0.864611 Mn\n0.499994 0.999998 0.499999 O\n0.500006 0.000001 0.000001 O\n0.051374 0.103193 0.846954 O\n0.948627 0.896803 0.153045 O\n0.948653 0.896887 0.346872 O\n0.051335 0.103112 0.653129 O\n0.777894 0.556199 0.926397 O\n0.222090 0.443799 0.073601 O\n0.222118 0.443762 0.426331 O\n0.777887 0.556239 0.573670 O\n0.321534 0.643038 0.750008 O\n0.678458 0.356955 0.249993 O\n",
"nsites": 22,
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"elements": [
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"volume": 255.07085418813674,
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"formula_full": "Ca2 Mn8 O12",
"formula_reduced": "CaMn4O6",
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"spacegroup": 63
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{
"id": "mp-1096079",
"created_at": "2022-09-04T14:42:21.297359Z",
"structure_string": "Li2 Tl1 Rh1\n1.0\n-5.367531 6.017558 8.942086\n5.367531 -6.017558 8.942086\n5.367531 6.017558 -8.942086\nLi Tl Rh\n2 1 1\ndirect\n0.000000 0.226912 0.226912 Li\n0.000000 0.773088 0.773088 Li\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"Tl",
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"chemical_system": "Li-Rh-Tl",
"density": 0.4616272856809746,
"density_atomic": 0.0034623128802347717,
"volume": 1155.2970913849845,
"volume_molar": 173.934042598474,
"formula_full": "Li2 Tl1 Rh1",
"formula_reduced": "Li2TlRh",
"formula_anonymous": "ABC2",
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"band_gap": 0.2502,
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"updated_at": "2021-11-28T01:35:42.964000Z",
"spacegroup": 71
},
{
"id": "mp-1209378",
"created_at": "2022-09-04T14:42:21.299516Z",
"structure_string": "Pr4 Os1 I5\n1.0\n2.154260 10.042002 0.000000\n-2.154260 10.042002 0.000000\n0.000000 2.110488 9.136711\nPr Os I\n4 1 5\ndirect\n0.860528 0.860528 0.072190 Pr\n0.139472 0.139472 0.927810 Pr\n0.500268 0.500268 0.208949 Pr\n0.499732 0.499732 0.791051 Pr\n0.000000 0.000000 0.000000 Os\n0.671730 0.671730 0.168480 I\n0.328270 0.328270 0.831520 I\n0.665701 0.665701 0.663123 I\n0.334299 0.334299 0.336877 I\n0.000000 0.000000 0.500000 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Os",
"I"
],
"chemical_system": "I-Os-Pr",
"density": 5.832034228824817,
"density_atomic": 0.025296573294319325,
"volume": 395.31045899586843,
"volume_molar": 23.80615227973328,
"formula_full": "Pr4 Os1 I5",
"formula_reduced": "Pr4OsI5",
"formula_anonymous": "AB4C5",
"energy": -50.59882547,
"energy_per_atom": -5.059882547,
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"energy_uncorrected": -48.70382547,
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"updated_at": "2021-11-28T01:35:45.449000Z",
"spacegroup": 12
},
{
"id": "mp-1186155",
"created_at": "2022-09-04T14:42:27.709122Z",
"structure_string": "Na1 Ce1 Hg2\n1.0\n0.000000 3.783831 3.783831\n3.783831 0.000000 3.783831\n3.783831 3.783831 0.000000\nNa Ce Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"Ce",
"Hg"
],
"chemical_system": "Ce-Hg-Na",
"density": 8.648145880823655,
"density_atomic": 0.0369177141516675,
"volume": 108.3490701392553,
"volume_molar": 16.312333789842707,
"formula_full": "Na1 Ce1 Hg2",
"formula_reduced": "NaCeHg2",
"formula_anonymous": "ABC2",
"energy": -8.97914646,
"energy_per_atom": -2.244786615,
"energy_above_hull": null,
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"energy_uncorrected": -8.97914646,
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"updated_at": "2021-11-28T01:35:51.575000Z",
"spacegroup": 225
},
{
"id": "mp-1520083",
"created_at": "2022-09-04T14:42:28.087879Z",
"structure_string": "Sr1 Ca1 Mn1 W1 O6\n1.0\n-0.000000 -4.057187 -4.057187\n4.057187 0.000000 -4.057187\n4.057187 -4.057187 -0.000000\nSr Ca Mn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 -0.000000 -0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.739079 0.260921 0.260921 O\n0.260921 0.739079 0.739079 O\n0.739079 0.260921 0.739079 O\n0.260921 0.739079 0.260921 O\n0.739079 0.739079 0.260921 O\n0.260921 0.260921 0.739079 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"W",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-W",
"density": 5.749497477680616,
"density_atomic": 0.07486777535864442,
"volume": 133.56881451460646,
"volume_molar": 8.043702021532912,
"formula_full": "Sr1 Ca1 Mn1 W1 O6",
"formula_reduced": "SrCaMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.25464036999998,
"energy_per_atom": -8.225464036999998,
"energy_above_hull": null,
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"energy_uncorrected": -72.02664037,
"band_gap": 1.5660000000000007,
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"is_magnetic": true,
"total_magnetization": 4.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.552000Z",
"spacegroup": 216
},
{
"id": "mp-772845",
"created_at": "2022-09-04T14:42:27.633978Z",
"structure_string": "K4 Sm2 P2 C2 O14\n1.0\n7.273779 0.000000 0.000000\n0.000000 5.829373 0.000000\n0.000000 0.446656 10.025621\nK Sm P C O\n4 2 2 2 14\ndirect\n0.489441 0.245573 0.783523 K\n0.010559 0.245573 0.783523 K\n0.510559 0.754427 0.216477 K\n0.989441 0.754427 0.216477 K\n0.750000 0.781053 0.627391 Sm\n0.250000 0.218947 0.372609 Sm\n0.250000 0.709152 0.571788 P\n0.750000 0.290848 0.428212 P\n0.750000 0.730490 0.908508 C\n0.250000 0.269510 0.091492 C\n0.250000 0.303269 0.966334 O\n0.750000 0.936037 0.848922 O\n0.750000 0.557354 0.826427 O\n0.073167 0.778521 0.646432 O\n0.426833 0.778521 0.646432 O\n0.750000 0.169210 0.571320 O\n0.250000 0.442839 0.556521 O\n0.750000 0.557161 0.443479 O\n0.250000 0.830790 0.428680 O\n0.573167 0.221479 0.353568 O\n0.926833 0.221479 0.353568 O\n0.250000 0.442646 0.173573 O\n0.250000 0.063963 0.151078 O\n0.750000 0.696731 0.033666 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"K",
"Sm",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Sm",
"density": 2.9963529851501542,
"density_atomic": 0.05645702795406257,
"volume": 425.10207975396963,
"volume_molar": 10.66676900686313,
"formula_full": "K4 Sm2 P2 C2 O14",
"formula_reduced": "K2SmPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -178.86029643,
"energy_per_atom": -7.45251235125,
"energy_above_hull": null,
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"energy_uncorrected": -169.24229643,
"band_gap": 5.1944,
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"total_magnetization": 3.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.089000Z",
"spacegroup": 11
},
{
"id": "mp-1207642",
"created_at": "2022-09-04T14:42:27.637917Z",
"structure_string": "Yb3 P6 Pd20\n1.0\n0.000000 6.127552 6.127552\n6.127552 0.000000 6.127552\n6.127552 6.127552 0.000000\nYb P Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Yb\n0.736398 0.263602 0.263602 P\n0.263602 0.736398 0.736398 P\n0.263602 0.736398 0.263602 P\n0.736398 0.263602 0.736398 P\n0.263602 0.263602 0.736398 P\n0.736398 0.736398 0.263602 P\n0.384506 0.384506 0.384506 Pd\n0.615494 0.615494 0.615494 Pd\n0.384506 0.384506 0.846483 Pd\n0.384506 0.846483 0.384506 Pd\n0.615494 0.615494 0.153517 Pd\n0.615494 0.153517 0.615494 Pd\n0.846483 0.384506 0.384506 Pd\n0.153517 0.615494 0.615494 Pd\n0.345091 0.000000 0.000000 Pd\n0.654909 0.000000 0.000000 Pd\n0.000000 0.345091 0.654909 Pd\n0.000000 0.654909 0.345091 Pd\n0.000000 0.345091 0.000000 Pd\n0.654909 0.000000 0.345091 Pd\n0.000000 0.654909 0.000000 Pd\n0.345091 0.000000 0.654909 Pd\n0.000000 0.000000 0.345091 Pd\n0.000000 0.000000 0.654909 Pd\n0.654909 0.345091 0.000000 Pd\n0.345091 0.654909 0.000000 Pd\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"P",
"Pd"
],
"chemical_system": "P-Pd-Yb",
"density": 10.224927517448736,
"density_atomic": 0.06302414836065097,
"volume": 460.14108487511277,
"volume_molar": 9.555290974403572,
"formula_full": "Yb3 P6 Pd20",
"formula_reduced": "Yb3(P3Pd10)2",
"formula_anonymous": "A3B6C20",
"energy": -161.46345441,
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"updated_at": "2021-11-28T01:35:43.187000Z",
"spacegroup": 225
},
{
"id": "mp-1211579",
"created_at": "2022-09-04T14:42:27.639419Z",
"structure_string": "K2 H4 Os2 N2 Cl8\n1.0\n4.327639 -6.799088 0.000000\n4.327639 6.799088 0.000000\n0.000000 0.000000 7.686947\nK H Os N Cl\n2 4 2 2 8\ndirect\n0.353087 0.646913 0.651014 K\n0.646913 0.353087 0.151014 K\n0.572892 0.427108 0.506867 H\n0.427108 0.572892 0.006867 H\n0.857485 0.142515 0.062224 H\n0.142515 0.857485 0.562224 H\n0.845237 0.154763 0.710204 Os\n0.154763 0.845237 0.210204 Os\n0.837774 0.162226 0.495439 N\n0.162226 0.837774 0.995439 N\n0.911681 0.455294 0.796795 Cl\n0.088319 0.544706 0.296795 Cl\n0.455294 0.911681 0.296795 Cl\n0.544706 0.088319 0.796795 Cl\n0.150456 0.219028 0.772331 Cl\n0.849544 0.780972 0.272331 Cl\n0.219028 0.150456 0.272331 Cl\n0.780972 0.849544 0.772331 Cl\n",
"nsites": 18,
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"elements": [
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"N",
"Cl"
],
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"density": 2.8424133509006126,
"density_atomic": 0.03979119065554001,
"volume": 452.36143235371907,
"volume_molar": 15.134356777940635,
"formula_full": "K2 H4 Os2 N2 Cl8",
"formula_reduced": "KH2OsNCl4",
"formula_anonymous": "ABCD2E4",
"energy": -76.00633662,
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"updated_at": "2021-11-28T01:35:51.189000Z",
"spacegroup": 36
},
{
"id": "mp-756970",
"created_at": "2022-09-04T14:42:27.642220Z",
"structure_string": "Al4 Se6 O24\n1.0\n7.906698 -4.241363 0.000000\n7.906698 4.241363 0.000000\n5.631519 0.000000 6.985058\nAl Se O\n4 6 24\ndirect\n0.648146 0.648146 0.648146 Al\n0.856483 0.856483 0.856483 Al\n0.143517 0.143517 0.143517 Al\n0.351854 0.351854 0.351854 Al\n0.964252 0.540041 0.248775 Se\n0.540041 0.248775 0.964252 Se\n0.248775 0.964252 0.540041 Se\n0.751225 0.035748 0.459959 Se\n0.459959 0.751225 0.035748 Se\n0.035748 0.459959 0.751225 Se\n0.804745 0.517249 0.470251 O\n0.881836 0.753923 0.097132 O\n0.989936 0.369303 0.203324 O\n0.521479 0.221456 0.173710 O\n0.753923 0.097132 0.881836 O\n0.517249 0.470251 0.804745 O\n0.470251 0.804745 0.517249 O\n0.221456 0.173710 0.521479 O\n0.796676 0.010064 0.630697 O\n0.173710 0.521479 0.221456 O\n0.902868 0.118164 0.246077 O\n0.630697 0.796676 0.010064 O\n0.369303 0.203324 0.989936 O\n0.097132 0.881836 0.753923 O\n0.826290 0.478521 0.778544 O\n0.203324 0.989936 0.369303 O\n0.778544 0.826290 0.478521 O\n0.529749 0.195255 0.482751 O\n0.482751 0.529749 0.195255 O\n0.246077 0.902868 0.118164 O\n0.478521 0.778544 0.826290 O\n0.010064 0.630697 0.796676 O\n0.118164 0.246077 0.902868 O\n0.195255 0.482751 0.529749 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "Al-O-Se",
"density": 3.422772384174041,
"density_atomic": 0.07257354044009334,
"volume": 468.4903036812113,
"volume_molar": 8.297983980774708,
"formula_full": "Al4 Se6 O24",
"formula_reduced": "Al2(SeO4)3",
"formula_anonymous": "A2B3C12",
"energy": -214.5774607,
"energy_per_atom": -6.311101785294118,
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"spacegroup": 148
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{
"id": "mp-1235185",
"created_at": "2022-09-04T14:42:23.459763Z",
"structure_string": "Li1 O8\n1.0\n4.657094 0.010434 1.879257\n1.976852 4.431168 1.527239\n0.568836 -0.346030 5.043049\nLi O\n1 8\ndirect\n0.500000 0.751869 0.248131 Li\n0.847655 0.317667 0.788960 O\n0.152345 0.211040 0.682333 O\n0.155368 0.675814 0.201845 O\n0.844632 0.798155 0.324186 O\n0.840162 0.268198 0.236657 O\n0.159838 0.763343 0.731802 O\n0.150377 0.166635 0.119388 O\n0.849622 0.880612 0.833365 O\n",
"nsites": 9,
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"elements": [
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"density": 2.2314299825776502,
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"volume": 100.41400955799594,
"volume_molar": 6.718969998158188,
"formula_full": "Li1 O8",
"formula_reduced": "LiO8",
"formula_anonymous": "AB8",
"energy": -45.28797891999999,
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"updated_at": "2021-11-28T01:35:41.930000Z",
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{
"id": "mp-1208313",
"created_at": "2022-09-04T14:42:27.649976Z",
"structure_string": "Tb1 Se3\n1.0\n3.130144 -4.447617 0.000000\n3.130144 4.447617 0.000000\n0.000000 0.000000 13.740460\nTb Se\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Se\n0.500000 0.000000 0.000000 Se\n0.000000 0.500000 0.000000 Se\n",
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"volume": 382.5806201521166,
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"formula_full": "Tb1 Se3",
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"updated_at": "2021-11-28T01:35:45.737000Z",
"spacegroup": 65
},
{
"id": "mp-1222236",
"created_at": "2022-09-04T14:42:27.654275Z",
"structure_string": "Mg12 Si4 O20 F4\n1.0\n4.771316 0.000000 0.000000\n0.000000 8.912589 0.000000\n0.000000 0.000000 10.450415\nMg Si O F\n12 4 20 4\ndirect\n0.477944 0.933166 0.865632 Mg\n0.024103 0.570620 0.367685 Mg\n0.522056 0.433166 0.134368 Mg\n0.975897 0.070620 0.632315 Mg\n0.524103 0.070620 0.132315 Mg\n0.977944 0.433166 0.634368 Mg\n0.475897 0.570620 0.867685 Mg\n0.022056 0.933166 0.365632 Mg\n0.497529 0.749038 0.595491 Mg\n0.002471 0.749038 0.095491 Mg\n0.502471 0.249038 0.404509 Mg\n0.997529 0.249038 0.904509 Mg\n0.914357 0.749695 0.785052 Si\n0.585643 0.749695 0.285052 Si\n0.085643 0.249695 0.214948 Si\n0.414357 0.249695 0.714948 Si\n0.244924 0.748427 0.284257 O\n0.255076 0.748427 0.784257 O\n0.755076 0.248427 0.715743 O\n0.744924 0.248427 0.215743 O\n0.733932 0.895868 0.212910 O\n0.762614 0.606250 0.711063 O\n0.266068 0.395868 0.787090 O\n0.237386 0.106250 0.288937 O\n0.262614 0.106250 0.788937 O\n0.233932 0.395868 0.287090 O\n0.737386 0.606250 0.211063 O\n0.766068 0.895868 0.712910 O\n0.730973 0.748701 0.429188 O\n0.769027 0.748701 0.929188 O\n0.269027 0.248701 0.570812 O\n0.230973 0.248701 0.070812 O\n0.223270 0.915826 0.538960 O\n0.776730 0.415826 0.461040 O\n0.723270 0.415826 0.961040 O\n0.276730 0.915826 0.038960 O\n0.262258 0.582410 0.036484 F\n0.737742 0.082410 0.963516 F\n0.762258 0.082410 0.463516 F\n0.237742 0.582410 0.536484 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "F-Mg-O-Si",
"density": 2.9891973662501203,
"density_atomic": 0.09000868026380847,
"volume": 444.40158307802204,
"volume_molar": 6.690622218156707,
"formula_full": "Mg12 Si4 O20 F4",
"formula_reduced": "Mg3SiO5F",
"formula_anonymous": "ABC3D5",
"energy": -270.07808323,
"energy_per_atom": -6.75195208075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.49008323,
"band_gap": 0.7868999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.599000Z",
"spacegroup": 33
}
]
}