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{
"id": "mp-554617",
"created_at": "2022-09-04T14:40:16.602642Z",
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"nelements": 4,
"elements": [
"Rb",
"U",
"V",
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],
"chemical_system": "O-Rb-U-V",
"density": 5.425460950528131,
"density_atomic": 0.05413350971653756,
"volume": 2660.089854768988,
"volume_molar": 11.124608013657502,
"formula_full": "Rb24 U20 V8 O92",
"formula_reduced": "Rb6U5V2O23",
"formula_anonymous": "A2B5C6D23",
"energy": -1225.3494200700002,
"energy_per_atom": -8.509370972708334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1148.54542007,
"band_gap": 1.5258999999999998,
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"total_magnetization": 0.0020089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.974000Z",
"spacegroup": 14
},
{
"id": "mp-720800",
"created_at": "2022-09-04T14:40:18.369034Z",
"structure_string": "Mo24 P2 H48 C12 N6 O80\n1.0\n9.794909 -8.387792 0.000000\n9.794909 8.387792 0.000000\n2.612090 0.000000 12.628234\nMo P H C N O\n24 2 48 12 6 80\ndirect\n0.698168 0.921458 0.921458 Mo\n0.921458 0.698168 0.921458 Mo\n0.921458 0.921458 0.698168 Mo\n0.301832 0.078542 0.078542 Mo\n0.078542 0.301832 0.078542 Mo\n0.078542 0.078542 0.301832 Mo\n0.518783 0.950126 0.742508 Mo\n0.742508 0.518783 0.950126 Mo\n0.950126 0.742508 0.518783 Mo\n0.742508 0.950126 0.518783 Mo\n0.518783 0.742508 0.950126 Mo\n0.950126 0.518783 0.742508 Mo\n0.481217 0.049874 0.257492 Mo\n0.257492 0.481217 0.049874 Mo\n0.049874 0.257492 0.481217 Mo\n0.257492 0.049874 0.481217 Mo\n0.481217 0.257492 0.049874 Mo\n0.049874 0.481217 0.257492 Mo\n0.547945 0.754712 0.547945 Mo\n0.547945 0.547945 0.754712 Mo\n0.754712 0.547945 0.547945 Mo\n0.452055 0.245288 0.452055 Mo\n0.452055 0.452055 0.245288 Mo\n0.245288 0.452055 0.452055 Mo\n0.734565 0.734565 0.734565 P\n0.265435 0.265435 0.265435 P\n0.290887 0.192108 0.668674 H\n0.668674 0.290887 0.192108 H\n0.192108 0.668674 0.290887 H\n0.668674 0.192108 0.290887 H\n0.290887 0.668674 0.192108 H\n0.192108 0.290887 0.668674 H\n0.709113 0.807892 0.331326 H\n0.331326 0.709113 0.807892 H\n0.807892 0.331326 0.709113 H\n0.331326 0.807892 0.709113 H\n0.709113 0.331326 0.807892 H\n0.807892 0.709113 0.331326 H\n0.127511 0.127511 0.740431 H\n0.740431 0.127511 0.127511 H\n0.127511 0.740431 0.127511 H\n0.872489 0.872489 0.259569 H\n0.259569 0.872489 0.872489 H\n0.872489 0.259569 0.872489 H\n0.216260 0.108987 0.838836 H\n0.838836 0.216260 0.108987 H\n0.108987 0.838836 0.216260 H\n0.838836 0.108987 0.216260 H\n0.216260 0.838836 0.108987 H\n0.108987 0.216260 0.838836 H\n0.783740 0.891013 0.161164 H\n0.161164 0.783740 0.891013 H\n0.891013 0.161164 0.783740 H\n0.161164 0.891013 0.783740 H\n0.783740 0.161164 0.891013 H\n0.891013 0.783740 0.161164 H\n0.346007 0.346007 0.714847 H\n0.714847 0.346007 0.346007 H\n0.346007 0.714847 0.346007 H\n0.653993 0.653993 0.285153 H\n0.285153 0.653993 0.653993 H\n0.653993 0.285153 0.653993 H\n0.240210 0.347389 0.823476 H\n0.823476 0.240210 0.347389 H\n0.347389 0.823476 0.240210 H\n0.823476 0.347389 0.240210 H\n0.240210 0.823476 0.347389 H\n0.347389 0.240210 0.823476 H\n0.759790 0.652611 0.176524 H\n0.176524 0.759790 0.652611 H\n0.652611 0.176524 0.759790 H\n0.176524 0.652611 0.759790 H\n0.759790 0.176524 0.652611 H\n0.652611 0.759790 0.176524 H\n0.167223 0.167223 0.789393 C\n0.789393 0.167223 0.167223 C\n0.167223 0.789393 0.167223 C\n0.832777 0.832777 0.210607 C\n0.210607 0.832777 0.832777 C\n0.832777 0.210607 0.832777 C\n0.297259 0.297259 0.774079 C\n0.774079 0.297259 0.297259 C\n0.297259 0.774079 0.297259 C\n0.702741 0.702741 0.225921 C\n0.225921 0.702741 0.702741 C\n0.702741 0.225921 0.702741 C\n0.237544 0.237544 0.717641 N\n0.717641 0.237544 0.237544 N\n0.237544 0.717641 0.237544 N\n0.762456 0.762456 0.282359 N\n0.282359 0.762456 0.762456 N\n0.762456 0.282359 0.762456 N\n0.712955 0.006522 0.006522 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O\n0.137671 0.548662 0.137671 O\n0.137671 0.137671 0.548662 O\n0.418286 0.051514 0.720817 O\n0.720817 0.418286 0.051514 O\n0.051514 0.720817 0.418286 O\n0.720817 0.051514 0.418286 O\n0.418286 0.720817 0.051514 O\n0.051514 0.418286 0.720817 O\n0.581714 0.948486 0.279183 O\n0.279183 0.581714 0.948486 O\n0.948486 0.279183 0.581714 O\n0.279183 0.948486 0.581714 O\n0.581714 0.279183 0.948486 O\n0.948486 0.581714 0.279183 O\n0.495380 0.849316 0.653108 O\n0.653108 0.495380 0.849316 O\n0.849316 0.653108 0.495380 O\n0.653108 0.849316 0.495380 O\n0.495380 0.653108 0.849316 O\n0.849316 0.495380 0.653108 O\n0.504620 0.150684 0.346892 O\n0.346892 0.504620 0.150684 O\n0.150684 0.346892 0.504620 O\n0.346892 0.150684 0.504620 O\n0.504620 0.346892 0.150684 O\n0.150684 0.504620 0.346892 O\n0.643059 0.643059 0.483024 O\n0.483024 0.643059 0.643059 O\n0.643059 0.483024 0.643059 O\n0.356941 0.356941 0.516976 O\n0.516976 0.356941 0.356941 O\n0.356941 0.516976 0.356941 O\n0.459029 0.789679 0.459029 O\n0.459029 0.459029 0.789679 O\n0.789679 0.459029 0.459029 O\n0.540971 0.210321 0.540971 O\n0.540971 0.540971 0.210321 O\n0.210321 0.540971 0.540971 O\n0.654184 0.804982 0.804982 O\n0.804982 0.654184 0.804982 O\n0.804982 0.804982 0.654184 O\n0.345816 0.195018 0.195018 O\n0.195018 0.345816 0.195018 O\n0.195018 0.195018 0.345816 O\n0.673968 0.673968 0.673968 O\n0.326032 0.326032 0.326032 O\n",
"nsites": 172,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-P",
"density": 3.137807447158399,
"density_atomic": 0.08289107513637427,
"volume": 2075.012294351614,
"volume_molar": 7.26512564843952,
"formula_full": "Mo24 P2 H48 C12 N6 O80",
"formula_reduced": "Mo12PH24C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1225.3877530999998,
"energy_per_atom": -7.124347401744185,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1091.4137531,
"band_gap": 2.341,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.343000Z",
"spacegroup": 166
},
{
"id": "mp-721330",
"created_at": "2022-09-04T14:45:33.056227Z",
"structure_string": "Rb14 Na3 Al17 Si31 O96\n1.0\n-17.606754 0.000000 0.000000\n-8.646399 15.440049 0.000000\n-8.776025 5.176137 -14.678826\nRb Na Al Si O\n14 3 17 31 96\ndirect\n0.256932 0.256532 0.249923 Rb\n0.249852 0.734561 0.261036 Rb\n0.738147 0.254217 0.263381 Rb\n0.263722 0.265267 0.743281 Rb\n0.739775 0.738414 0.274937 Rb\n0.752261 0.253699 0.742276 Rb\n0.256625 0.753279 0.742971 Rb\n0.977324 0.413267 0.685009 Rb\n0.416742 0.979295 0.685386 Rb\n0.699680 0.407320 0.961987 Rb\n0.409473 0.702900 0.962896 Rb\n0.751867 0.753168 0.743468 Rb\n0.912052 0.738987 0.894292 Rb\n0.933835 0.946788 0.902698 Rb\n0.014524 0.477956 0.001811 Na\n0.527711 0.007365 0.974082 Na\n0.977553 0.976764 0.568973 Na\n0.850865 0.399559 0.219584 Al\n0.217421 0.400815 0.855079 Al\n0.401314 0.215996 0.854512 Al\n0.153917 0.969280 0.597712 Al\n0.970854 0.152991 0.597114 Al\n0.153552 0.965439 0.776629 Al\n0.966021 0.153649 0.776050 Al\n0.150373 0.602509 0.964207 Al\n0.601167 0.151390 0.964925 Al\n0.147369 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"updated_at": "2021-11-28T01:38:02.628000Z",
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},
{
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"created_at": "2022-09-04T14:42:58.084192Z",
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"elements": [
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],
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"density": 2.030482775501114,
"density_atomic": 0.10279104576014252,
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"volume_molar": 5.858623886415503,
"formula_full": "Zn8 H64 C16 N72 O28",
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"updated_at": "2021-11-28T01:35:50.363000Z",
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},
{
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Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n0.189206 0.189206 0.189206 Br\n0.310794 0.310794 0.567619 Br\n0.567619 0.310794 0.310794 Br\n0.310794 0.567619 0.310794 Br\n0.932381 0.189206 0.189206 Br\n0.189206 0.932381 0.189206 Br\n0.189206 0.189206 0.932381 Br\n0.310794 0.310794 0.310794 Br\n0.810794 0.810794 0.810794 Br\n0.689206 0.689206 0.432381 Br\n0.432381 0.689206 0.689206 Br\n0.689206 0.432381 0.689206 Br\n0.067619 0.810794 0.810794 Br\n0.810794 0.067619 0.810794 Br\n0.810794 0.810794 0.067619 Br\n0.689206 0.689206 0.689206 Br\n0.750000 0.093918 0.406082 Br\n0.406082 0.093918 0.250000 Br\n0.250000 0.750000 0.406082 Br\n0.406082 0.250000 0.750000 Br\n0.093918 0.750000 0.250000 Br\n0.093918 0.250000 0.406082 Br\n0.250000 0.093918 0.750000 Br\n0.406082 0.750000 0.093918 Br\n0.093918 0.406082 0.750000 Br\n0.750000 0.406082 0.250000 Br\n0.750000 0.250000 0.093918 Br\n0.250000 0.406082 0.093918 Br\n0.250000 0.906082 0.593918 Br\n0.593918 0.906082 0.750000 Br\n0.750000 0.250000 0.593918 Br\n0.593918 0.750000 0.250000 Br\n0.906082 0.250000 0.750000 Br\n0.906082 0.750000 0.593918 Br\n0.750000 0.906082 0.250000 Br\n0.593918 0.250000 0.906082 Br\n0.906082 0.593918 0.250000 Br\n0.250000 0.593918 0.750000 Br\n0.250000 0.750000 0.906082 Br\n0.750000 0.593918 0.906082 Br\n",
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"elements": [
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"Cr",
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],
"chemical_system": "Br-Cr-Cu-H-N",
"density": 2.5527376122849383,
"density_atomic": 0.07720777523801671,
"volume": 3212.1117236633713,
"volume_molar": 7.799914893849615,
"formula_full": "Cr8 Cu8 H144 Br40 N48",
"formula_reduced": "CrCuH18Br5N6",
"formula_anonymous": "ABC5D6E18",
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"updated_at": "2021-11-28T01:35:05.794000Z",
"spacegroup": 228
},
{
"id": "mp-704360",
"created_at": "2022-09-04T14:46:34.209752Z",
"structure_string": "K24 Na8 V8 S28 O120\n1.0\n9.709171 0.000000 0.000000\n0.000000 9.709171 0.000000\n0.000000 0.000000 30.086172\nK Na V S O\n24 8 8 28 120\ndirect\n0.063839 0.940859 0.812275 K\n0.991268 0.676328 0.404218 K\n0.917433 0.396270 0.518649 K\n0.603730 0.082567 0.981351 K\n0.936161 0.059141 0.312275 K\n0.008732 0.323672 0.904218 K\n0.896270 0.582567 0.768649 K\n0.563839 0.559141 0.437725 K\n0.559141 0.563839 0.562275 K\n0.440859 0.436161 0.062275 K\n0.082567 0.603730 0.018649 K\n0.176328 0.508732 0.654218 K\n0.417433 0.103730 0.731351 K\n0.582567 0.896270 0.231351 K\n0.491268 0.823672 0.845782 K\n0.436161 0.440859 0.937725 K\n0.940859 0.063839 0.187725 K\n0.508732 0.176328 0.345782 K\n0.676328 0.991268 0.595782 K\n0.396270 0.917433 0.481351 K\n0.103730 0.417433 0.268649 K\n0.059141 0.936161 0.687725 K\n0.823672 0.491268 0.154218 K\n0.323672 0.008732 0.095782 K\n0.340321 0.227246 0.572365 Na\n0.727246 0.159679 0.822365 Na\n0.227246 0.340321 0.427635 Na\n0.772754 0.659679 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O\n0.784084 0.464384 0.374607 O\n0.843962 0.839902 0.261160 O\n0.895665 0.358804 0.043753 O\n0.858804 0.604335 0.293753 O\n0.146151 0.689296 0.734349 O\n0.464384 0.784084 0.625393 O\n0.148835 0.909760 0.526196 O\n0.983457 0.008444 0.401371 O\n0.478894 0.111918 0.831495 O\n0.692172 0.449324 0.890523 O\n0.648835 0.590240 0.723804 O\n0.839902 0.843962 0.738840 O\n0.021841 0.782352 0.315148 O\n0.381282 0.677967 0.711420 O\n0.888082 0.521106 0.668505 O\n0.491556 0.483457 0.151371 O\n0.606899 0.311289 0.688998 O\n0.141196 0.395665 0.793753 O\n0.156038 0.160098 0.761160 O\n0.358804 0.895665 0.956247 O\n0.395665 0.141196 0.206247 O\n0.700283 0.723389 0.355789 O\n0.909760 0.148835 0.473804 O\n0.866876 0.186082 0.585466 O\n0.851165 0.090240 0.026196 O\n0.604335 0.858804 0.706247 O\n0.317882 0.960660 0.659374 O\n0.978894 0.388082 0.418505 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
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"V",
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],
"chemical_system": "K-Na-O-S-V",
"density": 2.5454418693217153,
"density_atomic": 0.0662867330335388,
"volume": 2836.163307443112,
"volume_molar": 9.084986519026371,
"formula_full": "K24 Na8 V8 S28 O120",
"formula_reduced": "K6Na2V2S7O30",
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"energy": -1227.31755973,
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"updated_at": "2021-11-28T01:37:41.158000Z",
"spacegroup": 96
},
{
"id": "mp-1247638",
"created_at": "2022-09-04T14:44:57.614662Z",
"structure_string": "Sr4 Ca28 Mn32 O96\n1.0\n10.850945 0.000815 -0.000488\n0.001142 15.203434 -0.001364\n-0.000482 -0.000963 10.720758\nSr Ca Mn O\n4 28 32 96\ndirect\n0.016604 0.124811 0.497289 Sr\n0.483395 0.375189 0.002711 Sr\n0.231989 0.375545 0.246542 Sr\n0.268011 0.124455 0.253457 Sr\n0.021910 0.124911 0.994573 Ca\n0.022680 0.625074 0.495369 Ca\n0.022570 0.625102 0.995588 Ca\n0.522356 0.124864 0.495884 Ca\n0.523262 0.124738 0.995212 Ca\n0.522745 0.625138 0.495487 Ca\n0.522623 0.625285 0.995795 Ca\n0.478089 0.375089 0.505428 Ca\n0.477319 0.874926 0.004631 Ca\n0.477429 0.874898 0.504412 Ca\n0.977644 0.375136 0.004115 Ca\n0.976738 0.375262 0.504788 Ca\n0.977255 0.874862 0.004513 Ca\n0.977377 0.874715 0.504205 Ca\n0.226764 0.375274 0.744290 Ca\n0.227116 0.874586 0.245640 Ca\n0.227157 0.874755 0.745456 Ca\n0.729150 0.374994 0.246686 Ca\n0.727851 0.374973 0.744968 Ca\n0.727641 0.875031 0.245691 Ca\n0.727412 0.875023 0.745446 Ca\n0.273236 0.124726 0.755709 Ca\n0.272883 0.625414 0.254359 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Mn\n-0.000022 0.749907 0.750023 Mn\n0.502576 0.248807 0.250810 Mn\n0.500075 0.249295 0.748319 Mn\n0.500224 0.750234 0.250159 Mn\n0.500022 0.750093 0.749977 Mn\n0.101993 0.267426 0.101792 O\n0.104954 0.271716 0.606302 O\n0.103945 0.770454 0.102943 O\n0.103896 0.770305 0.603036 O\n0.610269 0.266165 0.108133 O\n0.604440 0.269678 0.602410 O\n0.603960 0.770387 0.102986 O\n0.603893 0.770380 0.603067 O\n0.398007 0.232573 0.398209 O\n0.395046 0.228283 0.893699 O\n0.396054 0.729545 0.397057 O\n0.396103 0.729694 0.896965 O\n0.889731 0.233834 0.391866 O\n0.895560 0.230321 0.897591 O\n0.896040 0.729612 0.397015 O\n0.896107 0.729619 0.896934 O\n0.141212 0.235127 0.358436 O\n0.145896 0.230152 0.851921 O\n0.146076 0.729731 0.353057 O\n0.146025 0.729640 0.852939 O\n0.645859 0.229532 0.354435 O\n0.645207 0.230262 0.853808 O\n0.646153 0.729545 0.353046 O\n0.646046 0.729556 0.852979 O\n0.358788 0.264872 0.141564 O\n0.354104 0.269847 0.648080 O\n0.353923 0.770268 0.146943 O\n0.353974 0.770359 0.647062 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O\n0.759421 0.874349 0.461035 O\n0.760082 0.874903 0.960481 O\n",
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],
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"density": 4.47533177551881,
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"formula_full": "Sr4 Ca28 Mn32 O96",
"formula_reduced": "SrCa7Mn8O24",
"formula_anonymous": "AB7C8D24",
"energy": -1227.50033635,
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"updated_at": "2021-11-28T01:36:46.448000Z",
"spacegroup": 2
}
]
}