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{
"id": "mp-768498",
"created_at": "2022-09-04T14:48:29.689627Z",
"structure_string": "Cr14 Ni40 Mo6\n1.0\n-3.623274 -5.034998 0.000032\n-3.623414 5.035099 0.000473\n1.812966 1.257911 -18.824254\nCr Ni Mo\n14 40 6\ndirect\n0.799780 0.600237 0.799892 Cr\n0.300103 0.099790 0.799976 Cr\n0.549173 0.849215 0.799947 Cr\n0.050856 0.350643 0.799897 Cr\n0.596505 0.204370 0.600345 Cr\n0.350011 0.449555 0.600389 Cr\n0.103290 0.696144 0.600445 Cr\n0.899993 0.300463 0.400662 Cr\n0.654369 0.544596 0.400638 Cr\n0.146690 0.054942 0.400633 Cr\n0.449873 0.150177 0.199976 Cr\n0.495526 0.503295 0.999055 Cr\n0.004029 0.996325 0.999115 Cr\n0.249653 0.750557 0.999051 Cr\n0.400342 0.466259 0.733224 Ni\n0.900558 0.966767 0.734766 Ni\n0.149301 0.717393 0.733290 Ni\n0.650288 0.216027 0.732969 Ni\n0.204057 0.067681 0.532705 Ni\n0.446338 0.814715 0.534347 Ni\n0.951700 0.320351 0.532616 Ni\n0.697142 0.563560 0.532720 Ni\n0.501978 0.170385 0.333143 Ni\n0.247736 0.413324 0.334784 Ni\n0.755124 0.918202 0.334445 Ni\n0.996357 0.664817 0.334895 Ni\n0.548388 0.512193 0.130879 Ni\n0.052114 0.017856 0.130904 Ni\n0.299975 0.769886 0.130641 Ni\n0.795852 0.265581 0.132505 Ni\n0.345758 0.114568 0.932436 Ni\n0.103389 0.368348 0.932193 Ni\n0.597921 0.862404 0.932153 Ni\n0.851607 0.620287 0.932107 Ni\n0.748240 0.579821 0.667489 Ni\n0.254164 0.085364 0.667510 Ni\n0.496523 0.831635 0.667735 Ni\n0.002099 0.337370 0.667407 Ni\n0.552821 0.186880 0.467300 Ni\n0.804118 0.935362 0.466171 Ni\n0.298254 0.429605 0.467685 Ni\n0.045932 0.682148 0.467700 Ni\n0.847568 0.282675 0.269468 Ni\n0.599391 0.530743 0.269082 Ni\n0.105089 0.034185 0.269118 Ni\n0.351375 0.787169 0.267457 Ni\n0.901447 0.637037 0.065224 Ni\n0.396461 0.131555 0.066950 Ni\n0.648296 0.878530 0.065351 Ni\n0.152927 0.385824 0.065347 Ni\n0.699216 0.233262 0.865062 Ni\n0.450729 0.482616 0.866605 Ni\n0.949561 0.983965 0.866951 Ni\n0.199704 0.733768 0.866645 Ni\n0.850975 0.950022 0.600423 Mo\n0.399883 0.800347 0.400813 Mo\n0.949703 0.650224 0.199939 Mo\n0.694506 0.905364 0.199926 Mo\n0.206133 0.393952 0.199984 Mo\n0.749115 0.249668 0.998914 Mo\n",
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],
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"formula_full": "Cr14 Ni40 Mo6",
"formula_reduced": "Cr7Ni20Mo3",
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"updated_at": "2021-11-28T01:39:48.241000Z",
"spacegroup": 1
},
{
"id": "mp-604594",
"created_at": "2022-09-04T14:48:29.691541Z",
"structure_string": "Ce4 In10 Pd8\n1.0\n4.667423 0.000000 0.000000\n0.000000 9.722807 0.000000\n0.000000 2.338836 10.380287\nCe In Pd\n4 10 8\ndirect\n0.250000 0.326259 0.703368 Ce\n0.750000 0.673741 0.296632 Ce\n0.250000 0.224436 0.110842 Ce\n0.750000 0.775564 0.889158 Ce\n0.750000 0.082607 0.653116 In\n0.250000 0.832893 0.649919 In\n0.750000 0.422572 0.921026 In\n0.750000 0.167107 0.350081 In\n0.750000 0.594007 0.640126 In\n0.250000 0.881920 0.074981 In\n0.250000 0.577428 0.078974 In\n0.250000 0.917393 0.346884 In\n0.750000 0.118080 0.925019 In\n0.250000 0.405993 0.359874 In\n0.250000 0.016780 0.815100 Pd\n0.250000 0.122751 0.503557 Pd\n0.750000 0.426178 0.183886 Pd\n0.750000 0.877249 0.496443 Pd\n0.750000 0.983220 0.184900 Pd\n0.750000 0.371039 0.512701 Pd\n0.250000 0.573822 0.816114 Pd\n0.250000 0.628961 0.487299 Pd\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.046702969231399966,
"volume": 471.06212649984286,
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"formula_full": "Ce4 In10 Pd8",
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"spacegroup": 11
},
{
"id": "mp-1043585",
"created_at": "2022-09-04T14:48:29.692230Z",
"structure_string": "Ca2 Bi4 P4 O20\n1.0\n0.000000 6.524772 8.222242\n4.033606 0.000000 8.222242\n4.033606 6.524772 0.000000\nCa Bi P O\n2 4 4 20\ndirect\n0.504216 0.995784 0.995784 Ca\n0.254216 0.745784 0.745784 Ca\n0.877097 0.380892 0.383970 Bi\n0.358041 0.383970 0.380892 Bi\n0.869108 0.372903 0.891959 Bi\n0.866030 0.891959 0.372903 Bi\n0.046105 0.557078 0.953484 P\n0.692922 0.203895 0.806667 P\n0.443333 0.953484 0.557078 P\n0.296516 0.806667 0.203895 P\n0.552709 0.728133 0.482401 O\n0.660650 0.192851 0.322547 O\n0.301231 0.689123 0.387383 O\n0.767599 0.013243 0.697291 O\n0.222093 0.053279 0.749659 O\n0.431208 0.072555 0.375062 O\n0.057149 0.589350 0.426048 O\n0.823952 0.322546 0.192851 O\n0.927453 0.426048 0.589350 O\n0.196721 0.027907 0.275030 O\n0.236757 0.482401 0.728133 O\n0.500341 0.275030 0.027907 O\n0.974970 0.749659 0.053279 O\n0.177445 0.818792 0.128826 O\n0.121174 0.375062 0.072555 O\n0.874938 0.128826 0.818792 O\n0.862617 0.627738 0.948769 O\n0.622262 0.387383 0.689123 O\n0.521867 0.697291 0.013243 O\n0.560877 0.948769 0.627738 O\n",
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"elements": [
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"density": 5.2179074753244725,
"density_atomic": 0.06931738799824294,
"volume": 432.7918415039014,
"volume_molar": 8.687777964387015,
"formula_full": "Ca2 Bi4 P4 O20",
"formula_reduced": "CaBi2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -210.30247159,
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"updated_at": "2021-11-28T01:39:39.092000Z",
"spacegroup": 43
},
{
"id": "mp-1378105",
"created_at": "2022-09-04T14:48:29.695401Z",
"structure_string": "Zn4 Bi4 O12\n1.0\n5.590447 0.000000 0.000000\n0.000000 5.651786 0.000000\n0.000000 5.434539 8.417044\nZn Bi O\n4 4 12\ndirect\n0.020379 0.773555 0.248015 Zn\n0.479621 0.773555 0.748015 Zn\n0.520379 0.226445 0.251985 Zn\n0.979621 0.226445 0.751985 Zn\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Bi\n0.627522 0.128712 0.733951 O\n0.872478 0.128712 0.233951 O\n0.127522 0.871288 0.766049 O\n0.372478 0.871288 0.266049 O\n0.354589 0.243296 0.425057 O\n0.168775 0.553573 0.585108 O\n0.854589 0.756704 0.074943 O\n0.668775 0.446427 0.914892 O\n0.331225 0.553573 0.085108 O\n0.145411 0.243296 0.925057 O\n0.645411 0.756704 0.574943 O\n0.831225 0.446427 0.414892 O\n",
"nsites": 20,
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"density": 8.051848164377654,
"density_atomic": 0.07520351750623587,
"volume": 265.9450071380185,
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"formula_full": "Zn4 Bi4 O12",
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{
"id": "mp-754507",
"created_at": "2022-09-04T14:48:29.699424Z",
"structure_string": "Ni6 O1 F11\n1.0\n3.307948 -3.333008 0.000000\n3.307948 3.333008 0.000000\n0.000000 0.000000 9.334448\nNi O F\n6 1 11\ndirect\n0.000122 0.000122 0.500000 Ni\n0.005358 0.005358 0.162708 Ni\n0.005358 0.005358 0.837292 Ni\n0.486681 0.486681 0.000000 Ni\n0.502801 0.502801 0.666714 Ni\n0.502801 0.502801 0.333286 Ni\n0.192971 0.192971 0.000000 O\n0.197909 0.197909 0.666970 F\n0.197909 0.197909 0.333030 F\n0.302597 0.695313 0.833429 F\n0.302597 0.695313 0.166571 F\n0.304681 0.697566 0.500000 F\n0.695313 0.302597 0.833429 F\n0.695313 0.302597 0.166571 F\n0.697566 0.304681 0.500000 F\n0.807853 0.807853 0.670028 F\n0.794289 0.794289 0.000000 F\n0.807853 0.807853 0.329972 F\n",
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"spacegroup": 38
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{
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"created_at": "2022-09-04T14:48:29.776027Z",
"structure_string": "Si12 O4\n1.0\n2.107836 8.913132 0.000000\n-2.107836 8.913132 0.000000\n0.000000 1.229627 8.322438\nSi O\n12 4\ndirect\n0.262293 0.133426 0.515601 Si\n0.737707 0.866574 0.484399 Si\n0.463073 0.436017 0.178712 Si\n0.115493 0.132040 0.788009 Si\n0.884507 0.867960 0.211991 Si\n0.132040 0.115493 0.288009 Si\n0.867960 0.884507 0.711991 Si\n0.563983 0.536927 0.321288 Si\n0.536927 0.563983 0.821288 Si\n0.866574 0.737707 0.984399 Si\n0.436017 0.463073 0.678712 Si\n0.133426 0.262293 0.015601 Si\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Si12 O4",
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{
"id": "mp-757418",
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"structure_string": "K1 Ti16 O32\n1.0\n8.536617 0.000000 0.000000\n-2.346354 8.207430 0.000000\n-3.908527 -3.487608 9.000210\nK Ti O\n1 16 32\ndirect\n0.000000 0.500000 0.500000 K\n0.476109 0.815014 0.996891 Ti\n0.475571 0.064833 0.246180 Ti\n0.181571 0.365658 0.889748 Ti\n0.817666 0.884433 0.359523 Ti\n0.818429 0.634342 0.110252 Ti\n0.816537 0.130500 0.611745 Ti\n0.523891 0.184986 0.003109 Ti\n0.518509 0.434498 0.250469 Ti\n0.476090 0.314527 0.496635 Ti\n0.481491 0.565502 0.749531 Ti\n0.182334 0.115567 0.640477 Ti\n0.181557 0.615982 0.138891 Ti\n0.183463 0.869500 0.388255 Ti\n0.818443 0.384018 0.861109 Ti\n0.523910 0.685473 0.503365 Ti\n0.524429 0.935167 0.753820 Ti\n0.365644 0.980000 0.031753 O\n0.295493 0.625871 0.001959 O\n0.623966 0.674690 0.970054 O\n0.625853 0.175859 0.470349 O\n0.623809 0.924074 0.219824 O\n0.376034 0.325310 0.029946 O\n0.948354 0.877677 0.242662 O\n0.948360 0.627424 0.992929 O\n0.948597 0.129375 0.492267 O\n0.948482 0.378195 0.740816 O\n0.705751 0.623583 0.249598 O\n0.704761 0.874003 0.498288 O\n0.704507 0.374129 0.998041 O\n0.365175 0.229835 0.281505 O\n0.363056 0.479556 0.530912 O\n0.362696 0.727942 0.779505 O\n0.637304 0.272058 0.220495 O\n0.636944 0.520444 0.469088 O\n0.634356 0.020000 0.968247 O\n0.295239 0.125997 0.501712 O\n0.294249 0.376417 0.750402 O\n0.295260 0.875563 0.251631 O\n0.051403 0.870625 0.507733 O\n0.051640 0.372576 0.007071 O\n0.051518 0.621805 0.259184 O\n0.051646 0.122323 0.757338 O\n0.624407 0.424576 0.719740 O\n0.375593 0.575424 0.280260 O\n0.376191 0.075926 0.780176 O\n0.374147 0.824141 0.529651 O\n0.704740 0.124437 0.748369 O\n0.634825 0.770165 0.718495 O\n",
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{
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"created_at": "2022-09-04T14:48:29.718474Z",
"structure_string": "Y8 Mg4 Se16\n1.0\n14.179357 0.000000 0.000000\n0.000000 8.266400 0.000000\n0.000000 0.000000 6.845207\nY Mg Se\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.234881 0.750000 0.004306 Y\n0.765119 0.250000 0.995694 Y\n0.265119 0.250000 0.504306 Y\n0.734881 0.750000 0.495694 Y\n0.092451 0.250000 0.919519 Mg\n0.907549 0.750000 0.080481 Mg\n0.407549 0.750000 0.419519 Mg\n0.592451 0.250000 0.580481 Mg\n0.169119 0.005965 0.741172 Se\n0.830881 0.994035 0.258828 Se\n0.330881 0.994035 0.241172 Se\n0.669119 0.005965 0.758828 Se\n0.669119 0.494035 0.758828 Se\n0.330881 0.505965 0.241172 Se\n0.830881 0.505965 0.258828 Se\n0.169119 0.494035 0.741172 Se\n0.072666 0.750000 0.249699 Se\n0.927334 0.250000 0.750301 Se\n0.427334 0.250000 0.749699 Se\n0.572666 0.750000 0.250301 Se\n0.091864 0.250000 0.289084 Se\n0.908136 0.750000 0.710916 Se\n0.408136 0.750000 0.789084 Se\n0.591864 0.250000 0.210916 Se\n",
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{
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{
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"structure_string": "K4 Gd4 H8 C8 S4 O36\n1.0\n8.709332 0.000000 0.000000\n0.000000 6.647614 0.000000\n0.000000 5.691735 13.866771\nK Gd H C S O\n4 4 8 8 4 36\ndirect\n0.152532 0.471010 0.801142 K\n0.847468 0.528990 0.198858 K\n0.652532 0.528990 0.698858 K\n0.347468 0.471010 0.301142 K\n0.761552 0.835189 0.911537 Gd\n0.238448 0.164811 0.088463 Gd\n0.261552 0.164811 0.588463 Gd\n0.738448 0.835189 0.411537 Gd\n0.954624 0.777949 0.580345 H\n0.045376 0.222051 0.419655 H\n0.454624 0.222051 0.919655 H\n0.545376 0.777949 0.080345 H\n0.456255 0.453796 0.923763 H\n0.543745 0.546204 0.076237 H\n0.956255 0.546204 0.576237 H\n0.043745 0.453796 0.423763 H\n0.470265 0.864153 0.768693 C\n0.529735 0.135847 0.231307 C\n0.970265 0.135847 0.731307 C\n0.029735 0.864153 0.268693 C\n0.965343 0.915815 0.719751 C\n0.034657 0.084185 0.280249 C\n0.465343 0.084185 0.780249 C\n0.534657 0.915815 0.219751 C\n0.162055 0.755756 0.977874 S\n0.837945 0.244244 0.022126 S\n0.662055 0.244244 0.522126 S\n0.337945 0.755756 0.477874 S\n0.266836 0.933351 0.501469 O\n0.733164 0.066649 0.498531 O\n0.766836 0.066649 0.998531 O\n0.233164 0.933351 0.001469 O\n0.898557 0.683449 0.553700 O\n0.101443 0.316551 0.446300 O\n0.398557 0.316551 0.946300 O\n0.601443 0.683449 0.053700 O\n0.055010 0.282076 0.672603 O\n0.944990 0.717924 0.327397 O\n0.555010 0.717924 0.827397 O\n0.444990 0.282076 0.172603 O\n0.876250 0.771297 0.774509 O\n0.123750 0.228703 0.225491 O\n0.376250 0.228703 0.725491 O\n0.623750 0.771297 0.274509 O\n0.190189 0.793294 0.875929 O\n0.809811 0.206706 0.124071 O\n0.690189 0.206706 0.624071 O\n0.309811 0.793294 0.375929 O\n0.053110 0.894159 0.656074 O\n0.946890 0.105841 0.343926 O\n0.553110 0.105841 0.843926 O\n0.446890 0.894159 0.156074 O\n0.392179 0.844847 0.701164 O\n0.607821 0.155153 0.298836 O\n0.892179 0.155153 0.798836 O\n0.107821 0.844847 0.201164 O\n0.992298 0.748217 0.997432 O\n0.007702 0.251783 0.002568 O\n0.492298 0.251783 0.502568 O\n0.507702 0.748217 0.497432 O\n0.268991 0.545640 0.542874 O\n0.731009 0.454360 0.457126 O\n0.768991 0.454360 0.957126 O\n0.231009 0.545640 0.042874 O\n",
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}