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{
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{
"id": "mp-18654",
"created_at": "2022-09-04T14:48:27.453993Z",
"structure_string": "Cr9 Ga12\n1.0\n3.928361 5.028629 0.000000\n-3.928361 5.028629 0.000000\n0.000000 2.009501 7.605391\nCr Ga\n9 12\ndirect\n0.000000 0.000000 0.000000 Cr\n0.505820 0.505820 0.662225 Cr\n0.494180 0.494180 0.337775 Cr\n0.230046 0.230046 0.339140 Cr\n0.769954 0.769954 0.660860 Cr\n0.960601 0.331667 0.142588 Cr\n0.668333 0.039399 0.857412 Cr\n0.039399 0.668333 0.857412 Cr\n0.331667 0.960601 0.142588 Cr\n0.287016 0.287016 0.902057 Ga\n0.712984 0.712984 0.097943 Ga\n0.047715 0.047715 0.648423 Ga\n0.952285 0.952285 0.351577 Ga\n0.388227 0.810948 0.844785 Ga\n0.189052 0.611773 0.155215 Ga\n0.611773 0.189052 0.155215 Ga\n0.810948 0.388227 0.844785 Ga\n0.151924 0.544377 0.559116 Ga\n0.455623 0.848076 0.440884 Ga\n0.848076 0.455623 0.440884 Ga\n0.544377 0.151924 0.559116 Ga\n",
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"spacegroup": 12
},
{
"id": "mp-19092",
"created_at": "2022-09-04T14:48:23.866515Z",
"structure_string": "Co2 W2 O8\n1.0\n4.701102 -0.049722 -0.000056\n-0.013787 5.061683 0.000171\n-0.000375 0.000326 5.766850\nCo W O\n2 2 8\ndirect\n0.500321 0.750314 0.342041 Co\n0.500310 0.250267 0.658201 Co\n0.999938 0.749997 0.827445 W\n0.999929 0.249989 0.172581 W\n0.740850 0.100634 0.374817 O\n0.259604 0.399811 0.373715 O\n0.740870 0.600629 0.625120 O\n0.259452 0.899898 0.626171 O\n0.782350 0.568838 0.108689 O\n0.217018 0.430398 0.890420 O\n0.782334 0.068845 0.891269 O\n0.217023 0.930382 0.109533 O\n",
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],
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"formula_anonymous": "ABC4",
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"total_magnetization": 3e-07,
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"updated_at": "2021-11-28T01:39:37.699000Z",
"spacegroup": 13
},
{
"id": "mp-780652",
"created_at": "2022-09-04T14:48:27.464145Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.759701 0.000000 0.000000\n-4.864607 8.474150 0.000000\n-0.007299 -0.065264 14.158334\nLi V P O\n8 6 16 58\ndirect\n0.095081 0.322751 0.445537 Li\n0.688395 0.771124 0.439168 Li\n0.666221 0.901420 0.940657 Li\n0.092728 0.762822 0.938216 Li\n0.774673 0.090433 0.561306 Li\n0.222079 0.915341 0.444401 Li\n0.330502 0.099971 0.055492 Li\n0.989930 0.037829 0.998998 Li\n0.566785 0.998502 0.749211 V\n0.432603 0.000188 0.252888 V\n0.999345 0.434760 0.244243 V\n0.997740 0.563161 0.750906 V\n0.431055 0.436273 0.753531 V\n0.565725 0.560819 0.245962 V\n0.223131 0.305018 0.159273 P\n0.088676 0.316548 0.660536 P\n0.681513 0.766017 0.653961 P\n0.334056 0.668611 0.871764 P\n0.331937 0.663392 0.367906 P\n0.684651 0.910654 0.158517 P\n0.772600 0.091576 0.339235 P\n0.086879 0.773722 0.154870 P\n0.915354 0.222265 0.842669 P\n0.227635 0.908083 0.660346 P\n0.314557 0.089131 0.839630 P\n0.664735 0.332826 0.632114 P\n0.665148 0.331629 0.129552 P\n0.315254 0.231384 0.344986 P\n0.914037 0.685763 0.337871 P\n0.776861 0.694790 0.838436 P\n0.234452 0.244544 0.429665 O\n0.256842 0.341702 0.665841 O\n0.996301 0.203424 0.925229 O\n0.086285 0.342264 0.165512 O\n0.383091 0.462546 0.169541 O\n0.328355 0.517787 0.824571 O\n0.520946 0.618379 0.679352 O\n0.792569 0.802831 0.917669 O\n0.654864 0.739447 0.171872 O\n0.182101 0.514463 0.323998 O\n0.096483 0.477277 0.680495 O\n0.481034 0.663738 0.324495 O\n0.331664 0.665080 0.976722 O\n0.330815 0.656593 0.472839 O\n0.488698 0.812626 0.833321 O\n0.091742 0.617894 0.172994 O\n0.185738 0.674924 0.831525 O\n0.665226 0.916452 0.660502 O\n0.795482 0.004105 0.248827 O\n0.760101 0.002948 0.428168 O\n0.771083 0.978150 0.068670 O\n0.529925 0.912705 0.170969 O\n0.329587 0.813899 0.330281 O\n0.740728 0.084973 0.836538 O\n0.380478 0.900641 0.680842 O\n0.083895 0.738685 0.671679 O\n0.992451 0.201391 0.745454 O\n0.001980 0.245276 0.569952 O\n0.008519 0.773122 0.421212 O\n0.920620 0.258549 0.338797 O\n0.621850 0.102622 0.320969 O\n0.256160 0.917654 0.165034 O\n0.668678 0.182343 0.667169 O\n0.470764 0.090302 0.829232 O\n0.223840 0.006327 0.927485 O\n0.233378 0.983765 0.569594 O\n0.206581 0.001810 0.748125 O\n0.338363 0.085222 0.343788 O\n0.813524 0.329792 0.175344 O\n0.921047 0.383015 0.831362 O\n0.511335 0.186679 0.166767 O\n0.672502 0.343157 0.025407 O\n0.672859 0.344898 0.527969 O\n0.524690 0.340430 0.680837 O\n0.908536 0.525712 0.319669 O\n0.817718 0.475935 0.682091 O\n0.341960 0.259439 0.833647 O\n0.206141 0.205177 0.252448 O\n0.209177 0.205884 0.075474 O\n0.475737 0.381754 0.322496 O\n0.670756 0.482487 0.177613 O\n0.616797 0.538672 0.831016 O\n0.915510 0.658235 0.840326 O\n0.015603 0.775711 0.062756 O\n0.989189 0.787244 0.241783 O\n0.743377 0.659410 0.338486 O\n0.747176 0.753234 0.562460 O\n0.799273 0.784558 0.739254 O\n",
"nsites": 88,
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"elements": [
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"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.530899831322114,
"density_atomic": 0.07515153557996736,
"volume": 1170.9674236311623,
"volume_molar": 8.013330284637965,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
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"energy": -669.8512985000001,
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"updated_at": "2021-11-28T01:39:13.746000Z",
"spacegroup": 1
},
{
"id": "mp-1435683",
"created_at": "2022-09-04T14:48:23.867992Z",
"structure_string": "Mn2 Zn1 N2\n1.0\n3.622283 0.000000 0.000000\n0.000000 3.622283 0.000000\n0.000000 0.000000 5.034649\nMn Zn N\n2 1 2\ndirect\n0.500000 0.500000 0.748319 Mn\n0.500000 0.500000 0.251681 Mn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.253052 N\n0.000000 0.500000 0.746948 N\n",
"nsites": 5,
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"elements": [
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"Zn",
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],
"chemical_system": "Mn-N-Zn",
"density": 5.11033413192025,
"density_atomic": 0.07568957222380596,
"volume": 66.05929790718774,
"volume_molar": 7.95636781007716,
"formula_full": "Mn2 Zn1 N2",
"formula_reduced": "Mn2ZnN2",
"formula_anonymous": "AB2C2",
"energy": -35.002107370000004,
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"updated_at": "2021-11-28T01:39:25.387000Z",
"spacegroup": 115
},
{
"id": "mp-558152",
"created_at": "2022-09-04T14:48:27.467088Z",
"structure_string": "Gd4 Ag4 P16 O48\n1.0\n13.288636 0.000000 0.000000\n0.000000 7.344677 0.000000\n0.000000 7.276275 9.932258\nGd Ag P O\n4 4 16 48\ndirect\n0.218757 0.533603 0.478294 Gd\n0.781243 0.466397 0.521706 Gd\n0.718757 0.466397 0.021706 Gd\n0.281243 0.533603 0.978294 Gd\n0.777683 0.065376 0.435036 Ag\n0.277683 0.934624 0.064964 Ag\n0.722317 0.065376 0.935036 Ag\n0.222317 0.934624 0.564964 Ag\n0.591162 0.441100 0.295524 P\n0.908838 0.441100 0.795524 P\n0.626258 0.655626 0.696703 P\n0.373742 0.344374 0.303297 P\n0.101009 0.006145 0.748099 P\n0.408838 0.558900 0.704476 P\n0.873742 0.655626 0.196703 P\n0.601009 0.993855 0.751901 P\n0.613954 0.888424 0.237689 P\n0.898991 0.993855 0.251901 P\n0.113954 0.111576 0.262311 P\n0.386046 0.111576 0.762311 P\n0.126258 0.344374 0.803297 P\n0.091162 0.558900 0.204476 P\n0.398991 0.006145 0.248099 P\n0.886046 0.888424 0.737689 P\n0.132672 0.518854 0.653737 O\n0.632672 0.481146 0.846263 O\n0.979945 0.640648 0.139248 O\n0.608250 0.807460 0.900585 O\n0.188401 0.219569 0.149378 O\n0.165519 0.799230 0.803077 O\n0.889134 0.380831 0.700290 O\n0.891750 0.807460 0.400585 O\n0.867328 0.481146 0.346263 O\n0.610866 0.380831 0.200290 O\n0.877717 0.904795 0.162025 O\n0.161761 0.646084 0.087843 O\n0.520055 0.640648 0.639248 O\n0.661761 0.353916 0.412157 O\n0.644210 0.102546 0.105208 O\n0.110866 0.619169 0.299710 O\n0.622283 0.904795 0.662025 O\n0.391750 0.192540 0.099415 O\n0.580052 0.712857 0.206274 O\n0.144210 0.897454 0.394792 O\n0.665519 0.200770 0.696923 O\n0.811599 0.780431 0.850622 O\n0.419948 0.287143 0.793726 O\n0.122283 0.095205 0.837975 O\n0.292764 0.332421 0.392656 O\n0.108250 0.192540 0.599415 O\n0.986897 0.923186 0.794374 O\n0.479945 0.359352 0.360752 O\n0.688401 0.780431 0.350622 O\n0.389134 0.619169 0.799710 O\n0.020055 0.359352 0.860752 O\n0.355790 0.897454 0.894792 O\n0.367328 0.518854 0.153737 O\n0.855790 0.102546 0.605208 O\n0.080052 0.287143 0.293726 O\n0.334481 0.799230 0.303077 O\n0.311599 0.219569 0.649378 O\n0.377717 0.095205 0.337975 O\n0.838239 0.353916 0.912157 O\n0.707236 0.667579 0.607344 O\n0.486897 0.076814 0.705626 O\n0.792764 0.667579 0.107344 O\n0.513103 0.923186 0.294374 O\n0.013103 0.076814 0.205626 O\n0.919948 0.712857 0.706274 O\n0.834481 0.200770 0.196923 O\n0.207236 0.332421 0.892656 O\n0.338239 0.646084 0.587843 O\n",
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"formula_full": "Gd4 Ag4 P16 O48",
"formula_reduced": "GdAg(PO3)4",
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"energy": -586.54775278,
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{
"id": "mp-573969",
"created_at": "2022-09-04T14:48:22.961411Z",
"structure_string": "Cs4 Ce4 Si4 Se16\n1.0\n6.812287 0.000000 0.000000\n0.000000 7.164446 0.000000\n0.000000 0.000000 18.796300\nCs Ce Si Se\n4 4 4 16\ndirect\n0.503799 0.494271 0.966341 Cs\n0.996201 0.505729 0.466341 Cs\n0.496201 0.994271 0.533659 Cs\n0.003799 0.005729 0.033659 Cs\n0.708007 0.976616 0.273425 Ce\n0.291993 0.476616 0.226575 Ce\n0.791993 0.023384 0.773425 Ce\n0.208007 0.523384 0.726575 Ce\n0.287061 0.984944 0.835651 Si\n0.787061 0.515056 0.164349 Si\n0.212939 0.015056 0.335651 Si\n0.712939 0.484944 0.664349 Si\n0.552892 0.989295 0.908543 Se\n0.066842 0.749079 0.857885 Se\n0.382096 0.934545 0.720262 Se\n0.117904 0.065455 0.220262 Se\n0.052892 0.510705 0.091457 Se\n0.947108 0.010705 0.408543 Se\n0.395278 0.746960 0.349893 Se\n0.617904 0.434545 0.779738 Se\n0.604722 0.246960 0.150107 Se\n0.104722 0.253040 0.849893 Se\n0.895278 0.753040 0.650107 Se\n0.447108 0.489295 0.591457 Se\n0.933158 0.249079 0.642115 Se\n0.566842 0.750921 0.142115 Se\n0.433158 0.250921 0.357885 Se\n0.882096 0.565455 0.279738 Se\n",
"nsites": 28,
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"elements": [
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"Si",
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],
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"density": 4.4669284243586,
"density_atomic": 0.030521797966500515,
"volume": 917.37714897175,
"volume_molar": 19.73062257541203,
"formula_full": "Cs4 Ce4 Si4 Se16",
"formula_reduced": "CsCeSiSe4",
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"energy": -147.29452988,
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"updated_at": "2021-11-28T01:39:11.047000Z",
"spacegroup": 19
},
{
"id": "mp-771388",
"created_at": "2022-09-04T14:48:27.474273Z",
"structure_string": "Mn4 P8 O28\n1.0\n6.552845 0.000000 0.000000\n0.000000 4.943685 0.000000\n0.000000 0.053891 15.320094\nMn P O\n4 8 28\ndirect\n0.581911 0.749424 0.634606 Mn\n0.918089 0.749424 0.134606 Mn\n0.081911 0.250576 0.865394 Mn\n0.418089 0.250576 0.365394 Mn\n0.803266 0.745941 0.926622 P\n0.696734 0.745941 0.426622 P\n0.397700 0.738327 0.833312 P\n0.102300 0.738327 0.333312 P\n0.897700 0.261673 0.666688 P\n0.602300 0.261673 0.166688 P\n0.303266 0.254059 0.573378 P\n0.196734 0.254059 0.073378 P\n0.245386 0.935904 0.871839 O\n0.351742 0.954833 0.589444 O\n0.254614 0.935904 0.371839 O\n0.148258 0.954833 0.089444 O\n0.506501 0.845135 0.752184 O\n0.993499 0.845135 0.252184 O\n0.563425 0.710222 0.910595 O\n0.936575 0.710222 0.410595 O\n0.671461 0.650864 0.520716 O\n0.828539 0.650864 0.020716 O\n0.806865 0.543122 0.681525 O\n0.693135 0.543122 0.181525 O\n0.909938 0.558931 0.861281 O\n0.590062 0.558931 0.361281 O\n0.409938 0.441069 0.638719 O\n0.090062 0.441069 0.138719 O\n0.306865 0.456878 0.818475 O\n0.193135 0.456878 0.318475 O\n0.171461 0.349136 0.979284 O\n0.328539 0.349136 0.479284 O\n0.063425 0.289778 0.589405 O\n0.436575 0.289778 0.089405 O\n0.006501 0.154865 0.747816 O\n0.493499 0.154865 0.247816 O\n0.851742 0.045167 0.910556 O\n0.745386 0.064096 0.628161 O\n0.648258 0.045167 0.410556 O\n0.754614 0.064096 0.128161 O\n",
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"formula_full": "Mn4 P8 O28",
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{
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}