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{
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{
"id": "mp-1227045",
"created_at": "2022-09-04T14:43:55.804697Z",
"structure_string": "Ca1 H2 Pd1\n1.0\n3.728712 0.000000 0.000000\n0.000000 3.728712 0.000000\n0.000000 0.000000 3.552747\nCa H Pd\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 Pd\n",
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"formula_full": "Ca1 H2 Pd1",
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{
"id": "mp-1306444",
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"structure_string": "Li8 V4 O8 F8\n1.0\n-0.000153 -4.077650 4.071404\n-4.305113 4.233070 8.298323\n-4.304930 -4.129501 -0.051669\nLi V O F\n8 4 8 8\ndirect\n0.128127 0.560548 0.181267 Li\n0.129952 0.060489 0.681353 Li\n0.869731 0.439472 0.818663 Li\n0.871941 0.939475 0.318525 Li\n0.502046 0.000029 0.999988 Li\n0.497796 0.500005 0.499818 Li\n0.500258 0.249889 0.749999 Li\n0.499985 0.749952 0.249903 Li\n0.000103 0.749975 0.750083 V\n0.500280 0.249470 0.250906 V\n0.000289 0.250575 0.249567 V\n0.499823 0.749981 0.750100 V\n0.729335 0.643813 0.863811 O\n0.762180 0.143983 0.363931 O\n0.729858 0.360170 0.148001 O\n0.762871 0.860071 0.647812 O\n0.238249 0.356281 0.136055 O\n0.270666 0.856102 0.635931 O\n0.237145 0.639799 0.851992 O\n0.269713 0.139897 0.352124 O\n0.275909 0.867575 0.099550 F\n0.274472 0.365987 0.601447 F\n0.758258 0.865849 0.101165 F\n0.756713 0.367678 0.599707 F\n0.243091 0.132593 0.900202 F\n0.241721 0.634040 0.398683 F\n0.725375 0.133986 0.899173 F\n0.724115 0.632312 0.400245 F\n",
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"elements": [
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],
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"density": 3.054763091579914,
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"volume": 293.1453423912045,
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"formula_full": "Li8 V4 O8 F8",
"formula_reduced": "Li2V(OF)2",
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"energy": -185.25561004,
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"updated_at": "2021-11-28T01:36:08.469000Z",
"spacegroup": 15
},
{
"id": "mp-1012789",
"created_at": "2022-09-04T14:43:53.988955Z",
"structure_string": "Li2 Cr6 P6 O26\n1.0\n6.313545 0.000000 0.000000\n0.000000 7.302735 -1.323233\n0.000000 0.026107 10.518358\nLi Cr P O\n2 6 6 26\ndirect\n0.750000 0.615483 0.138667 Li\n0.250000 0.384517 0.861333 Li\n0.250000 0.364001 0.197908 Cr\n0.750000 0.635999 0.802092 Cr\n0.250000 0.769416 0.448641 Cr\n0.500000 0.000000 0.000000 Cr\n0.750000 0.230584 0.551359 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.212576 0.477955 P\n0.750000 0.787424 0.522045 P\n0.250000 0.732248 0.770295 P\n0.750000 0.267752 0.229705 P\n0.750000 0.304435 0.877644 P\n0.250000 0.695565 0.122357 P\n0.750000 0.351932 0.738124 O\n0.554803 0.738423 0.435089 O\n0.250000 0.791738 0.639106 O\n0.544800 0.202529 0.900296 O\n0.750000 0.665500 0.626898 O\n0.750000 0.867061 0.907364 O\n0.250000 0.334500 0.373102 O\n0.044800 0.797471 0.099704 O\n0.250000 0.010536 0.409026 O\n0.750000 0.989464 0.590974 O\n0.060122 0.615069 0.797735 O\n0.250000 0.132939 0.092636 O\n0.560122 0.384931 0.202265 O\n0.750000 0.504027 0.954867 O\n0.750000 0.208262 0.360894 O\n0.455200 0.797471 0.099704 O\n0.945197 0.738423 0.435089 O\n0.445197 0.261577 0.564911 O\n0.439878 0.615069 0.797735 O\n0.250000 0.648068 0.261876 O\n0.750000 0.087936 0.120471 O\n0.250000 0.912064 0.879529 O\n0.939878 0.384931 0.202265 O\n0.955200 0.202529 0.900296 O\n0.054803 0.261577 0.564911 O\n0.250000 0.495973 0.045133 O\n",
"nsites": 40,
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"elements": [
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"P",
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],
"chemical_system": "Cr-Li-O-P",
"density": 3.175030158647891,
"density_atomic": 0.08244378964742748,
"volume": 485.17905558515446,
"volume_molar": 7.30454141634416,
"formula_full": "Li2 Cr6 P6 O26",
"formula_reduced": "LiCr3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -323.69895981,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:30.836000Z",
"spacegroup": 11
},
{
"id": "mp-975037",
"created_at": "2022-09-04T14:43:53.990225Z",
"structure_string": "Rb3 Ba1\n1.0\n0.000000 5.514430 5.514430\n5.514430 0.000000 5.514430\n5.514430 5.514430 0.000000\nRb Ba\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ba\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ba-Rb",
"density": 1.9494682449734304,
"density_atomic": 0.011926914642544487,
"volume": 335.3759224310706,
"volume_molar": 50.49202530986871,
"formula_full": "Rb3 Ba1",
"formula_reduced": "Rb3Ba",
"formula_anonymous": "AB3",
"energy": -4.25003796,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.455000Z",
"spacegroup": 225
},
{
"id": "mp-1183275",
"created_at": "2022-09-04T14:43:53.994929Z",
"structure_string": "As2 Pb6\n1.0\n3.527762 -6.110264 0.000000\n3.527762 6.110264 0.000000\n0.000000 0.000000 5.342287\nAs Pb\n2 6\ndirect\n0.333333 0.666667 0.750000 As\n0.666667 0.333333 0.250000 As\n0.174071 0.348141 0.250000 Pb\n0.651859 0.825929 0.250000 Pb\n0.174071 0.825929 0.250000 Pb\n0.825929 0.651859 0.750000 Pb\n0.348141 0.174071 0.750000 Pb\n0.825929 0.174071 0.750000 Pb\n",
"nsites": 8,
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"elements": [
"As",
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],
"chemical_system": "As-Pb",
"density": 10.043780622519115,
"density_atomic": 0.03473549747331476,
"volume": 230.31194547151452,
"volume_molar": 17.337136929236312,
"formula_full": "As2 Pb6",
"formula_reduced": "AsPb3",
"formula_anonymous": "AB3",
"energy": -30.51130753,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:26.293000Z",
"spacegroup": 194
},
{
"id": "mp-1246025",
"created_at": "2022-09-04T14:43:53.997804Z",
"structure_string": "Ca10 Co2 N8\n1.0\n7.846309 0.000000 0.000000\n0.000000 7.388062 0.000000\n0.000000 0.000000 5.894914\nCa Co N\n10 2 8\ndirect\n0.549059 0.505150 0.245481 Ca\n0.950941 0.505150 0.245481 Ca\n0.549059 0.994850 0.245481 Ca\n0.950941 0.994850 0.245481 Ca\n0.450941 0.494850 0.754519 Ca\n0.049059 0.494850 0.754519 Ca\n0.450941 0.005150 0.754519 Ca\n0.049059 0.005150 0.754519 Ca\n0.750000 0.750000 0.694235 Ca\n0.250000 0.250000 0.305765 Ca\n0.750000 0.250000 0.726744 Co\n0.250000 0.750000 0.273256 Co\n0.750000 0.021830 0.912380 N\n0.750000 0.478170 0.912380 N\n0.250000 0.978170 0.087620 N\n0.250000 0.521830 0.087620 N\n0.489417 0.750000 0.492737 N\n0.010583 0.750000 0.492737 N\n0.510583 0.250000 0.507263 N\n0.989417 0.250000 0.507263 N\n",
"nsites": 20,
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"elements": [
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"Co",
"N"
],
"chemical_system": "Ca-Co-N",
"density": 3.064774385438666,
"density_atomic": 0.058527043113263136,
"volume": 341.7223720203232,
"volume_molar": 10.28950112573736,
"formula_full": "Ca10 Co2 N8",
"formula_reduced": "Ca5CoN4",
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"energy": -112.709052,
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"updated_at": "2021-11-28T01:36:08.042000Z",
"spacegroup": 59
},
{
"id": "mp-1043471",
"created_at": "2022-09-04T14:43:54.001053Z",
"structure_string": "Mg2 Sb4 P4 O20\n1.0\n0.000000 6.278367 8.064823\n3.935318 0.000000 8.064823\n3.935318 6.278367 0.000000\nMg Sb P O\n2 4 4 20\ndirect\n0.535168 0.964832 0.964832 Mg\n0.285168 0.714832 0.714832 Mg\n0.899471 0.386787 0.342362 Sb\n0.371380 0.342362 0.386787 Sb\n0.863213 0.350529 0.878620 Sb\n0.907638 0.878620 0.350529 Sb\n0.027631 0.598290 0.938982 P\n0.651710 0.222369 0.814902 P\n0.435098 0.938982 0.598290 P\n0.311018 0.814902 0.222369 P\n0.603826 0.710515 0.450571 O\n0.663237 0.160049 0.326886 O\n0.296426 0.734667 0.430724 O\n0.799429 0.014911 0.646174 O\n0.226290 0.985506 0.749598 O\n0.386040 0.101320 0.443113 O\n0.089951 0.586763 0.400171 O\n0.849829 0.326886 0.160049 O\n0.923114 0.400171 0.586763 O\n0.264494 0.023710 0.211394 O\n0.235089 0.450571 0.710515 O\n0.500402 0.211394 0.023710 O\n0.038606 0.749598 0.985506 O\n0.148680 0.863960 0.180473 O\n0.069527 0.443113 0.101320 O\n0.806887 0.180473 0.863960 O\n0.819276 0.711817 0.953574 O\n0.538183 0.430724 0.734667 O\n0.539485 0.646174 0.014911 O\n0.515333 0.953574 0.711817 O\n",
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],
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"density": 4.0814720225818375,
"density_atomic": 0.07527831476437465,
"volume": 398.52114242862217,
"volume_molar": 7.99983471847057,
"formula_full": "Mg2 Sb4 P4 O20",
"formula_reduced": "MgSb2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -209.81167414,
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"spacegroup": 43
},
{
"id": "mp-1219056",
"created_at": "2022-09-04T14:43:54.002879Z",
"structure_string": "Sn2 Sb2 Pb4 O13\n1.0\n-3.784648 3.799893 5.368568\n3.784648 -3.799893 5.368568\n3.784648 3.799893 -5.368568\nSn Sb Pb O\n2 2 4 13\ndirect\n0.249771 0.500225 0.250454 Sn\n0.249771 0.999317 0.749546 Sn\n0.249751 0.500129 0.749622 Sb\n0.750506 0.500129 0.250378 Sb\n0.749679 0.001475 0.251795 Pb\n0.749679 0.497884 0.748205 Pb\n0.750106 0.001009 0.749097 Pb\n0.251913 0.001009 0.250903 Pb\n0.169603 0.169603 0.000000 O\n0.569592 0.569592 0.000000 O\n0.171877 0.572093 0.990343 O\n0.581750 0.181534 0.009657 O\n0.171877 0.181534 0.599784 O\n0.581750 0.572093 0.400216 O\n0.328137 0.828137 0.500000 O\n0.932327 0.432327 0.500000 O\n0.326267 0.430183 0.509607 O\n0.920576 0.816660 0.490393 O\n0.326267 0.816660 0.896084 O\n0.920576 0.430183 0.103916 O\n0.873226 0.873226 0.000000 O\n",
"nsites": 21,
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"density": 8.16072860553487,
"density_atomic": 0.06799922832612583,
"volume": 308.82703402579114,
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"formula_full": "Sn2 Sb2 Pb4 O13",
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"updated_at": "2021-11-28T01:36:21.770000Z",
"spacegroup": 44
},
{
"id": "mp-1095039",
"created_at": "2022-09-04T14:43:54.177397Z",
"structure_string": "Sr4 Hf2 Cr2 O12\n1.0\n-5.639108 -0.002211 -0.000083\n2.816137 -8.467053 -4.040713\n2.818549 -2.815762 4.029498\nSr Hf Cr O\n4 2 2 12\ndirect\n0.125279 0.374936 0.875483 Sr\n0.624501 0.874566 0.374632 Sr\n0.375594 0.125431 0.625550 Sr\n0.874727 0.625150 0.124406 Sr\n0.749617 0.249970 0.249429 Hf\n0.250362 0.750102 0.750499 Hf\n0.499842 0.499838 0.499885 Cr\n0.999852 0.999807 0.999985 Cr\n0.879139 0.122310 0.635340 O\n0.376310 0.622503 0.131182 O\n0.623734 0.377559 0.868702 O\n0.120917 0.877727 0.364782 O\n0.363119 0.121133 0.121515 O\n0.860463 0.620770 0.618885 O\n0.139612 0.379253 0.381039 O\n0.636962 0.878914 0.878613 O\n0.880387 0.120888 0.121465 O\n0.378471 0.620630 0.618887 O\n0.621529 0.379447 0.380995 O\n0.119584 0.879066 0.878726 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"chemical_system": "Cr-Hf-O-Sr",
"density": 6.493508975863162,
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"volume": 256.6038839521195,
"volume_molar": 7.726523543611842,
"formula_full": "Sr4 Hf2 Cr2 O12",
"formula_reduced": "Sr2HfCrO6",
"formula_anonymous": "ABC2D6",
"energy": -169.27205375999995,
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{
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],
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"formula_full": "Na14 Fe14 P12 O48 F6",
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"updated_at": "2021-11-28T01:36:20.739000Z",
"spacegroup": 173
},
{
"id": "mp-755776",
"created_at": "2022-09-04T14:43:53.538404Z",
"structure_string": "Rb8 Si2 O8\n1.0\n6.830440 0.000000 0.000000\n3.199597 6.133499 0.000000\n2.691135 0.101307 9.069765\nRb Si O\n8 2 8\ndirect\n0.244408 0.724799 0.963096 Rb\n0.497716 0.731573 0.558906 Rb\n0.634782 0.788030 0.136601 Rb\n0.063918 0.761650 0.368089 Rb\n0.936082 0.238350 0.631911 Rb\n0.365218 0.211970 0.863399 Rb\n0.502284 0.268427 0.441094 Rb\n0.755592 0.275201 0.036904 Rb\n0.859403 0.764270 0.748115 Si\n0.140597 0.235730 0.251885 Si\n0.851632 0.922018 0.871057 O\n0.729538 0.934355 0.622431 O\n0.710070 0.625777 0.831820 O\n0.870872 0.407344 0.331597 O\n0.129128 0.592656 0.668403 O\n0.289930 0.374223 0.168180 O\n0.270462 0.065645 0.377569 O\n0.148368 0.077982 0.128943 O\n",
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"volume": 379.97324176293546,
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"formula_full": "Rb8 Si2 O8",
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},
{
"id": "mp-1204540",
"created_at": "2022-09-04T14:43:53.233823Z",
"structure_string": "Ca3 Cd3 N12 O36\n1.0\n3.798866 -6.579828 0.000000\n3.798866 6.579828 0.000000\n0.000000 0.000000 18.283462\nCa Cd N O\n3 3 12 36\ndirect\n0.000000 0.510871 0.833333 Ca\n0.489129 0.489129 0.500000 Ca\n0.510871 0.000000 0.166667 Ca\n0.985920 0.985920 0.000000 Cd\n0.014080 0.000000 0.666667 Cd\n0.000000 0.014080 0.333333 Cd\n0.253860 0.947276 0.892430 N\n0.052724 0.306583 0.559097 N\n0.693417 0.746140 0.225764 N\n0.947276 0.253860 0.107570 N\n0.306583 0.052724 0.440903 N\n0.746140 0.693417 0.774236 N\n0.784804 0.098626 0.894158 N\n0.901374 0.686178 0.560824 N\n0.313822 0.215196 0.227491 N\n0.098626 0.784804 0.105842 N\n0.686178 0.901374 0.439176 N\n0.215196 0.313822 0.772509 N\n0.316073 0.116609 0.918202 O\n0.883391 0.199464 0.584869 O\n0.800536 0.683927 0.251535 O\n0.116609 0.316073 0.081798 O\n0.199464 0.883391 0.415131 O\n0.683927 0.800536 0.748465 O\n0.082125 0.802589 0.915780 O\n0.197411 0.279536 0.582447 O\n0.720464 0.917875 0.249114 O\n0.802589 0.082125 0.084220 O\n0.279536 0.197411 0.417553 O\n0.917875 0.720464 0.750886 O\n0.704328 0.919824 0.919088 O\n0.080176 0.784504 0.585755 O\n0.215496 0.295672 0.252421 O\n0.919824 0.704328 0.080912 O\n0.784504 0.080176 0.414245 O\n0.295672 0.215496 0.747579 O\n0.960856 0.234557 0.920588 O\n0.765443 0.726299 0.587255 O\n0.273701 0.039144 0.253922 O\n0.234557 0.960856 0.079412 O\n0.726299 0.765443 0.412745 O\n0.039144 0.273701 0.746078 O\n0.292234 0.804535 0.779668 O\n0.195465 0.487699 0.446334 O\n0.512301 0.707766 0.113001 O\n0.804535 0.292234 0.220332 O\n0.487699 0.195465 0.553666 O\n0.707766 0.512301 0.886999 O\n0.294408 0.445426 0.821691 O\n0.554574 0.848982 0.488358 O\n0.151018 0.705592 0.155024 O\n0.445426 0.294408 0.178309 O\n0.848982 0.554574 0.511642 O\n0.705592 0.151018 0.844976 O\n",
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}
]
}