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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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{
"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",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09551575942364386,
"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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"Cr",
"P",
"O"
],
"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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"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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"band_gap": 0.0,
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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,
"energy_per_atom": -3.81391344125,
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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",
"formula_anonymous": "AB4C5",
"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,
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"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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],
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"density": 8.16072860553487,
"density_atomic": 0.06799922832612583,
"volume": 308.82703402579114,
"volume_molar": 8.856189854269639,
"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,
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"elements": [
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"density": 6.493508975863162,
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"volume": 256.6038839521195,
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"formula_full": "Sr4 Hf2 Cr2 O12",
"formula_reduced": "Sr2HfCrO6",
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"energy": -169.27205375999995,
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{
"id": "mp-1221052",
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"structure_string": "Na14 Fe14 P12 O48 F6\n1.0\n6.882692 -11.921172 0.000000\n6.882692 11.921172 0.000000\n0.000000 0.000000 6.797197\nNa Fe P O F\n14 14 12 48 6\ndirect\n0.059900 0.249009 0.257316 Na\n0.189109 0.940100 0.257316 Na\n0.750991 0.810891 0.257316 Na\n0.940100 0.750991 0.757316 Na\n0.810891 0.059900 0.757316 Na\n0.249009 0.189109 0.757316 Na\n0.333333 0.666667 0.990282 Na\n0.666667 0.333333 0.490282 Na\n0.611432 0.113974 0.258994 Na\n0.502543 0.388568 0.258994 Na\n0.886026 0.497457 0.258994 Na\n0.388568 0.886026 0.758994 Na\n0.497457 0.611432 0.758994 Na\n0.113974 0.502543 0.758994 Na\n0.867541 0.293149 0.005623 Fe\n0.425608 0.132459 0.005623 Fe\n0.706851 0.574392 0.005623 Fe\n0.132459 0.706851 0.505623 Fe\n0.574392 0.867541 0.505623 Fe\n0.293149 0.425608 0.505623 Fe\n0.873984 0.292493 0.512683 Fe\n0.418508 0.126016 0.512683 Fe\n0.707507 0.581492 0.512683 Fe\n0.126016 0.707507 0.012683 Fe\n0.581492 0.873984 0.012683 Fe\n0.292493 0.418508 0.012683 Fe\n0.000000 0.000000 0.004169 Fe\n0.000000 0.000000 0.504169 Fe\n0.817387 0.064997 0.255405 P\n0.247610 0.182613 0.255405 P\n0.935003 0.752390 0.255405 P\n0.182613 0.935003 0.755405 P\n0.752390 0.817387 0.755405 P\n0.064997 0.247610 0.755405 P\n0.508862 0.623832 0.260406 P\n0.114970 0.491138 0.260406 P\n0.376168 0.885030 0.260406 P\n0.491138 0.376168 0.760406 P\n0.885030 0.508862 0.760406 P\n0.623832 0.114970 0.760406 P\n0.444015 0.561847 0.446599 O\n0.117832 0.555985 0.446599 O\n0.438153 0.882168 0.446599 O\n0.555985 0.438153 0.946599 O\n0.882168 0.444015 0.946599 O\n0.561847 0.117832 0.946599 O\n0.850725 0.137517 0.443951 O\n0.286792 0.149275 0.443951 O\n0.862483 0.713208 0.443951 O\n0.149275 0.862483 0.943951 O\n0.713208 0.850725 0.943951 O\n0.137517 0.286792 0.943951 O\n0.294938 0.311697 0.253681 O\n0.016759 0.705062 0.253681 O\n0.688303 0.983241 0.253681 O\n0.705062 0.688303 0.753681 O\n0.983241 0.294938 0.753681 O\n0.311697 0.016759 0.753681 O\n0.209584 0.460513 0.262185 O\n0.250929 0.790416 0.262185 O\n0.539487 0.749071 0.262185 O\n0.790416 0.539487 0.762185 O\n0.749071 0.209584 0.762185 O\n0.460513 0.250929 0.762185 O\n0.886008 0.001489 0.254586 O\n0.115481 0.113992 0.254586 O\n0.998511 0.884519 0.254586 O\n0.113992 0.998511 0.754586 O\n0.884519 0.886008 0.754586 O\n0.001489 0.115481 0.754586 O\n0.852739 0.140656 0.071301 O\n0.287917 0.147261 0.071301 O\n0.859344 0.712083 0.071301 O\n0.147261 0.859344 0.571301 O\n0.712083 0.852739 0.571301 O\n0.140656 0.287917 0.571301 O\n0.997570 0.380021 0.251718 O\n0.382451 0.002430 0.251718 O\n0.619979 0.617549 0.251718 O\n0.002430 0.619979 0.751718 O\n0.617549 0.997570 0.751718 O\n0.380021 0.382451 0.751718 O\n0.567290 0.131412 0.575466 O\n0.564122 0.432710 0.575466 O\n0.868588 0.435878 0.575466 O\n0.432710 0.868588 0.075466 O\n0.435878 0.567290 0.075466 O\n0.131412 0.564122 0.075466 O\n0.769307 0.282013 0.269551 F\n0.512706 0.230693 0.269551 F\n0.717987 0.487294 0.269551 F\n0.230693 0.717987 0.769551 F\n0.487294 0.769307 0.769551 F\n0.282013 0.512706 0.769551 F\n",
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"elements": [
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],
"chemical_system": "F-Fe-Na-O-P",
"density": 3.509400950897023,
"density_atomic": 0.08427343796181828,
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"volume_molar": 7.145953583534172,
"formula_full": "Na14 Fe14 P12 O48 F6",
"formula_reduced": "Na7Fe7P6(O8F)3",
"formula_anonymous": "A3B6C7D7E24",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -613.5060789,
"band_gap": 3.0890000000000004,
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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",
"nsites": 18,
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"elements": [
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],
"chemical_system": "O-Rb-Si",
"density": 3.792888493546269,
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"volume": 379.97324176293546,
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"formula_full": "Rb8 Si2 O8",
"formula_reduced": "Rb4SiO4",
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"updated_at": "2021-11-28T01:36:31.226000Z",
"spacegroup": 2
},
{
"id": "mp-1641378",
"created_at": "2022-09-04T14:43:53.584775Z",
"structure_string": "Mn4 Te8 O20\n1.0\n6.097474 -0.000029 -0.000027\n-0.000030 7.435067 0.000493\n0.001056 0.000780 11.031116\nMn Te O\n4 8 20\ndirect\n0.249785 0.999861 0.058477 Mn\n0.750386 0.499996 0.441487 Mn\n0.749795 0.000539 0.936709 Mn\n0.250180 0.500524 0.563229 Mn\n0.013247 0.863585 0.347388 Te\n0.513332 0.636674 0.152525 Te\n0.986816 0.363503 0.152580 Te\n0.486699 0.136782 0.347507 Te\n0.511322 0.866684 0.654354 Te\n0.011159 0.633163 0.845552 Te\n0.488607 0.366718 0.845648 Te\n0.988750 0.133202 0.654440 Te\n0.952585 0.348444 0.566371 O\n0.452654 0.151522 0.933904 O\n0.047339 0.848341 0.933653 O\n0.547305 0.651480 0.566160 O\n0.047756 0.646873 0.436338 O\n0.547844 0.853189 0.063552 O\n0.952341 0.146819 0.063658 O\n0.452193 0.353260 0.436454 O\n0.812821 0.192052 0.791294 O\n0.312643 0.307444 0.708978 O\n0.187166 0.692044 0.708723 O\n0.687314 0.807441 0.791040 O\n0.249913 0.999970 0.439931 O\n0.750061 0.499979 0.060058 O\n0.749903 0.999969 0.562291 O\n0.250081 0.499964 0.937727 O\n0.310497 0.195331 0.211197 O\n0.810438 0.304670 0.288781 O\n0.689490 0.695227 0.288829 O\n0.189577 0.804749 0.211166 O\n",
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"elements": [
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],
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"density": 5.181670099184898,
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"volume": 500.0970506201516,
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"formula_full": "Mn4 Te8 O20",
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"updated_at": "2021-11-28T01:36:30.617000Z",
"spacegroup": 18
}
]
}