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{
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"results": [
{
"id": "mp-1112237",
"created_at": "2022-09-04T14:44:53.246463Z",
"structure_string": "K2 Ce1 Cu1 Cl6\n1.0\n0.000000 5.273377 5.273377\n5.273377 0.000000 5.273377\n5.273377 5.273377 0.000000\nK Ce Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Cu\n0.240430 0.240430 0.759570 Cl\n0.240430 0.759570 0.759570 Cl\n0.759570 0.759570 0.240430 Cl\n0.240430 0.759570 0.240430 Cl\n0.759570 0.240430 0.759570 Cl\n0.759570 0.240430 0.240430 Cl\n",
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"spacegroup": 225
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{
"id": "mp-1187996",
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"structure_string": "Yb6 Zr2\n1.0\n3.642172 -6.308428 0.000000\n3.642172 6.308428 0.000000\n0.000000 0.000000 5.804877\nYb Zr\n6 2\ndirect\n0.173923 0.347845 0.250000 Yb\n0.652155 0.826077 0.250000 Yb\n0.173923 0.826077 0.250000 Yb\n0.826077 0.652155 0.750000 Yb\n0.347845 0.173923 0.750000 Yb\n0.826077 0.173923 0.750000 Yb\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n",
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"spacegroup": 194
},
{
"id": "mp-674484",
"created_at": "2022-09-04T14:44:53.565283Z",
"structure_string": "Yb1 Ce9 O20\n1.0\n6.684111 0.000000 0.000000\n-2.213416 7.393561 0.000000\n-1.126795 -2.334541 8.237820\nYb Ce O\n1 9 20\ndirect\n0.000000 0.000000 0.000000 Yb\n0.801030 0.602394 0.602558 Ce\n0.000000 0.500000 0.000000 Ce\n0.599135 0.198040 0.198261 Ce\n0.800894 0.099679 0.602796 Ce\n0.603283 0.702032 0.199022 Ce\n0.198970 0.397606 0.397442 Ce\n0.396717 0.297968 0.800978 Ce\n0.199106 0.900321 0.397204 Ce\n0.400865 0.801960 0.801739 Ce\n0.850290 0.324830 0.451253 O\n0.643067 0.923138 0.051468 O\n0.850914 0.825986 0.450508 O\n0.949055 0.770294 0.153127 O\n0.449063 0.523678 0.650018 O\n0.648451 0.425087 0.049115 O\n0.748088 0.374392 0.750440 O\n0.254970 0.127317 0.254607 O\n0.948914 0.280528 0.153023 O\n0.550945 0.974447 0.350600 O\n0.051086 0.719472 0.846977 O\n0.449055 0.025553 0.649400 O\n0.745030 0.872683 0.745393 O\n0.351549 0.574913 0.950885 O\n0.251912 0.625608 0.249560 O\n0.050945 0.229706 0.846873 O\n0.550937 0.476322 0.349982 O\n0.149086 0.174014 0.549492 O\n0.356933 0.076862 0.948532 O\n0.149710 0.675170 0.548747 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Ce-O-Yb",
"density": 7.154625425256969,
"density_atomic": 0.07369052366868974,
"volume": 407.10797679874076,
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"formula_full": "Yb1 Ce9 O20",
"formula_reduced": "YbCe9O20",
"formula_anonymous": "AB9C20",
"energy": -266.17294453,
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"updated_at": "2021-11-28T01:36:46.656000Z",
"spacegroup": 2
},
{
"id": "mp-559968",
"created_at": "2022-09-04T14:44:53.589655Z",
"structure_string": "Na8 Nb4 As4 O24\n1.0\n5.493423 7.419218 0.000000\n-5.493423 7.419218 0.000000\n0.000000 2.349006 7.047668\nNa Nb As O\n8 4 4 24\ndirect\n0.351736 0.929577 0.940428 Na\n0.929577 0.351736 0.440428 Na\n0.648264 0.070423 0.059572 Na\n0.005115 0.994885 0.750000 Na\n0.070423 0.648264 0.559572 Na\n0.546350 0.453650 0.250000 Na\n0.994885 0.005115 0.250000 Na\n0.453650 0.546350 0.750000 Na\n0.708257 0.713228 0.383872 Nb\n0.713228 0.708257 0.883872 Nb\n0.286772 0.291743 0.116128 Nb\n0.291743 0.286772 0.616128 Nb\n0.059013 0.683946 0.046711 As\n0.683946 0.059013 0.546711 As\n0.316054 0.940987 0.453289 As\n0.940987 0.316054 0.953289 As\n0.519718 0.680368 0.938104 O\n0.480282 0.319632 0.061896 O\n0.523283 0.208898 0.503962 O\n0.126729 0.839527 0.028041 O\n0.210502 0.313403 0.375403 O\n0.789498 0.686597 0.624597 O\n0.953057 0.640235 0.275692 O\n0.839527 0.126729 0.528041 O\n0.686597 0.789498 0.124597 O\n0.313403 0.210502 0.875403 O\n0.359765 0.046943 0.224308 O\n0.319632 0.480282 0.561896 O\n0.791102 0.476717 0.996038 O\n0.955991 0.723165 0.868656 O\n0.723165 0.955991 0.368656 O\n0.873271 0.160473 0.971959 O\n0.208898 0.523283 0.003962 O\n0.044009 0.276835 0.131344 O\n0.160473 0.873271 0.471959 O\n0.680368 0.519718 0.438104 O\n0.046943 0.359765 0.724308 O\n0.276835 0.044009 0.631344 O\n0.476717 0.791102 0.496038 O\n0.640235 0.953057 0.775692 O\n",
"nsites": 40,
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"elements": [
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"Nb",
"As",
"O"
],
"chemical_system": "As-Na-Nb-O",
"density": 3.5819489239844584,
"density_atomic": 0.06962791407895556,
"volume": 574.4822393306431,
"volume_molar": 8.649032273422852,
"formula_full": "Na8 Nb4 As4 O24",
"formula_reduced": "Na2NbAsO6",
"formula_anonymous": "ABC2D6",
"energy": -283.98007612,
"energy_per_atom": -7.099501902999999,
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"updated_at": "2021-11-28T01:36:46.875000Z",
"spacegroup": 15
},
{
"id": "mp-1112127",
"created_at": "2022-09-04T14:44:53.592430Z",
"structure_string": "Cs2 Rb1 Er1 Cl6\n1.0\n0.000000 5.764170 5.764170\n5.764170 0.000000 5.764170\n5.764170 5.764170 0.000000\nCs Rb Er Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Er\n0.772950 0.227050 0.227050 Cl\n0.227050 0.227050 0.772950 Cl\n0.227050 0.772950 0.772950 Cl\n0.227050 0.772950 0.227050 Cl\n0.772950 0.227050 0.772950 Cl\n0.772950 0.772950 0.227050 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Er",
"Cl"
],
"chemical_system": "Cl-Cs-Er-Rb",
"density": 3.170136963993092,
"density_atomic": 0.026107161876530578,
"volume": 383.03665665740743,
"volume_molar": 23.06700662630699,
"formula_full": "Cs2 Rb1 Er1 Cl6",
"formula_reduced": "Cs2RbErCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.50171021,
"energy_per_atom": -4.3501710209999995,
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"updated_at": "2021-11-28T01:36:45.831000Z",
"spacegroup": 225
},
{
"id": "mp-753478",
"created_at": "2022-09-04T14:44:55.146172Z",
"structure_string": "Bi4 O4 F4\n1.0\n5.773102 0.000000 0.000000\n0.000000 5.817735 0.000000\n0.000000 0.861015 5.976401\nBi O F\n4 4 4\ndirect\n0.519443 0.289398 0.300243 Bi\n0.980557 0.789398 0.300243 Bi\n0.019443 0.210602 0.699757 Bi\n0.480557 0.710602 0.699757 Bi\n0.247491 0.010407 0.469360 O\n0.252509 0.510407 0.469360 O\n0.747491 0.489593 0.530640 O\n0.752509 0.989593 0.530640 O\n0.816124 0.135206 0.060763 F\n0.683876 0.635206 0.060763 F\n0.316124 0.364794 0.939237 F\n0.183876 0.864794 0.939237 F\n",
"nsites": 12,
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"elements": [
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"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 8.073413969786634,
"density_atomic": 0.05978308888120453,
"volume": 200.72566045968784,
"volume_molar": 10.07331817860172,
"formula_full": "Bi4 O4 F4",
"formula_reduced": "BiOF",
"formula_anonymous": "ABC",
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"spacegroup": 14
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{
"id": "mp-1176426",
"created_at": "2022-09-04T14:44:52.368394Z",
"structure_string": "Mn8 O8 F8\n1.0\n5.736070 0.000000 0.000000\n-0.337211 6.908185 0.000000\n-0.249697 -0.695339 6.912219\nMn O F\n8 8 8\ndirect\n0.343081 0.868900 0.628057 Mn\n0.658189 0.624705 0.873617 Mn\n0.149321 0.867388 0.109725 Mn\n0.151536 0.388559 0.636403 Mn\n0.894099 0.128145 0.857759 Mn\n0.796246 0.631905 0.356587 Mn\n0.642452 0.119884 0.380295 Mn\n0.352904 0.342979 0.128548 Mn\n0.114034 0.929498 0.839629 O\n0.385231 0.601191 0.691221 O\n0.591725 0.853859 0.440871 O\n0.125523 0.328033 0.905703 O\n0.895618 0.183308 0.599079 O\n0.881169 0.680481 0.084459 O\n0.600751 0.386675 0.322508 O\n0.382605 0.077961 0.177434 O\n0.638302 0.923635 0.839333 F\n0.646141 0.326351 0.909132 F\n0.877548 0.594855 0.651079 F\n0.097852 0.832298 0.390190 F\n0.111569 0.432037 0.360968 F\n0.375612 0.150589 0.593854 F\n0.397734 0.630815 0.085300 F\n0.890755 0.095947 0.138246 F\n",
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"spacegroup": 1
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{
"id": "mp-554745",
"created_at": "2022-09-04T14:44:52.370495Z",
"structure_string": "Cr4 P8 Pb20 O52\n1.0\n9.621058 0.000000 0.000000\n0.000000 10.493797 0.000000\n0.000000 0.000000 13.712095\nCr P Pb O\n4 8 20 52\ndirect\n0.570547 0.750000 0.000827 Cr\n0.070547 0.250000 0.499173 Cr\n0.429453 0.250000 0.999173 Cr\n0.929453 0.750000 0.500827 Cr\n0.430355 0.966732 0.339996 P\n0.430355 0.533268 0.339996 P\n0.069645 0.966732 0.839996 P\n0.069645 0.533268 0.839996 P\n0.569645 0.033268 0.660004 P\n0.930355 0.466732 0.160004 P\n0.569645 0.466732 0.660004 P\n0.930355 0.033268 0.160004 P\n0.213373 0.943345 0.575841 Pb\n0.296175 0.250000 0.764327 Pb\n0.657744 0.250000 0.220624 Pb\n0.342256 0.750000 0.779376 Pb\n0.157744 0.750000 0.279376 Pb\n0.796175 0.750000 0.735673 Pb\n0.713373 0.056655 0.924159 Pb\n0.213373 0.556655 0.575841 Pb\n0.971217 0.750000 0.023667 Pb\n0.203825 0.250000 0.264327 Pb\n0.028783 0.250000 0.976333 Pb\n0.471217 0.250000 0.476333 Pb\n0.286627 0.943345 0.075841 Pb\n0.713373 0.443345 0.924159 Pb\n0.786627 0.056655 0.424159 Pb\n0.286627 0.556655 0.075841 Pb\n0.842256 0.250000 0.720624 Pb\n0.703825 0.750000 0.235673 Pb\n0.528783 0.750000 0.523667 Pb\n0.786627 0.443345 0.424159 Pb\n0.675102 0.250000 0.387416 O\n0.592391 0.612932 0.671362 O\n0.092391 0.387068 0.828638 O\n0.154605 0.250000 0.606220 O\n0.347691 0.604925 0.258881 O\n0.880185 0.419148 0.057841 O\n0.847691 0.104925 0.241119 O\n0.107184 0.121501 0.433152 O\n0.589435 0.562600 0.331468 O\n0.089435 0.437400 0.168532 O\n0.592391 0.887068 0.671362 O\n0.619815 0.080852 0.557841 O\n0.380185 0.580852 0.442159 O\n0.089435 0.062600 0.168532 O\n0.345395 0.250000 0.106220 O\n0.380185 0.919148 0.442159 O\n0.907609 0.887068 0.171362 O\n0.601523 0.250000 0.020557 O\n0.898477 0.250000 0.520557 O\n0.101523 0.750000 0.479443 O\n0.892816 0.878499 0.566848 O\n0.347691 0.895075 0.258881 O\n0.119815 0.580852 0.942159 O\n0.845395 0.750000 0.393780 O\n0.407609 0.112932 0.328638 O\n0.175102 0.750000 0.112584 O\n0.119815 0.919148 0.942159 O\n0.910565 0.937400 0.831468 O\n0.092391 0.112932 0.828638 O\n0.324898 0.750000 0.612584 O\n0.392816 0.121501 0.933152 O\n0.152309 0.895075 0.758881 O\n0.410565 0.437400 0.668532 O\n0.152309 0.604925 0.758881 O\n0.619815 0.419148 0.557841 O\n0.824898 0.250000 0.887416 O\n0.652309 0.395075 0.741119 O\n0.107184 0.378499 0.433152 O\n0.880185 0.080852 0.057841 O\n0.392816 0.378499 0.933152 O\n0.410565 0.062600 0.668532 O\n0.910565 0.562600 0.831468 O\n0.654605 0.750000 0.893780 O\n0.907609 0.612932 0.171362 O\n0.847691 0.395075 0.241119 O\n0.407609 0.387068 0.328638 O\n0.589435 0.937400 0.331468 O\n0.607184 0.621501 0.066848 O\n0.652309 0.104925 0.741119 O\n0.607184 0.878499 0.066848 O\n0.892816 0.621501 0.566848 O\n0.398477 0.750000 0.979443 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "Cr-O-P-Pb",
"density": 6.515219166859519,
"density_atomic": 0.060676424520881886,
"volume": 1384.3927136987327,
"volume_molar": 9.92500927263351,
"formula_full": "Cr4 P8 Pb20 O52",
"formula_reduced": "CrP2Pb5O13",
"formula_anonymous": "AB2C5D13",
"energy": -589.19843396,
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"spacegroup": 62
},
{
"id": "mp-22355",
"created_at": "2022-09-04T14:44:52.453856Z",
"structure_string": "Sr4 In2 Sb2 O12\n1.0\n5.835012 0.000000 0.000000\n0.000000 5.803042 0.000000\n0.000000 5.818662 8.210376\nSr In Sb O\n4 2 2 12\ndirect\n0.032725 0.743086 0.250086 Sr\n0.532725 0.256914 0.249914 Sr\n0.967275 0.256914 0.749914 Sr\n0.467275 0.743086 0.750086 Sr\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.723608 0.757898 0.540884 O\n0.703682 0.314444 0.961724 O\n0.479954 0.835477 0.239450 O\n0.276392 0.242102 0.459116 O\n0.296318 0.685556 0.038276 O\n0.979954 0.164523 0.260550 O\n0.520046 0.164523 0.760550 O\n0.020046 0.835477 0.739450 O\n0.776392 0.757898 0.040884 O\n0.796318 0.314444 0.461724 O\n0.223608 0.242102 0.959116 O\n0.203682 0.685556 0.538276 O\n",
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"elements": [
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"density": 6.06629591287356,
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