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{
"id": "mp-683981",
"created_at": "2022-09-04T14:43:56.947682Z",
"structure_string": "Rb32 U36 O124\n1.0\n7.070376 0.000000 0.000000\n0.000000 14.567599 0.000000\n0.000000 0.000000 34.414381\nRb U O\n32 36 124\ndirect\n0.239736 0.485769 0.472892 Rb\n0.760264 0.985769 0.472892 Rb\n0.247188 0.947704 0.412437 Rb\n0.283254 0.394671 0.352748 Rb\n0.747188 0.947704 0.087563 Rb\n0.747188 0.552296 0.912437 Rb\n0.803844 0.126556 0.719969 Rb\n0.252812 0.052296 0.912437 Rb\n0.303844 0.373444 0.219969 Rb\n0.739736 0.485769 0.027108 Rb\n0.216746 0.894671 0.147252 Rb\n0.260264 0.985769 0.027108 Rb\n0.216746 0.605329 0.852748 Rb\n0.783254 0.105329 0.852748 Rb\n0.196156 0.873444 0.280031 Rb\n0.252812 0.447704 0.087563 Rb\n0.783254 0.394671 0.147252 Rb\n0.696156 0.626556 0.780031 Rb\n0.239736 0.014231 0.527108 Rb\n0.196156 0.626556 0.719969 Rb\n0.752812 0.447704 0.412437 Rb\n0.752812 0.052296 0.587563 Rb\n0.303844 0.126556 0.780031 Rb\n0.716746 0.894671 0.352748 Rb\n0.283254 0.105329 0.647252 Rb\n0.803844 0.373444 0.280031 Rb\n0.260264 0.514231 0.972892 Rb\n0.247188 0.552296 0.587563 Rb\n0.739736 0.014231 0.972892 Rb\n0.716746 0.605329 0.647252 Rb\n0.696156 0.873444 0.219969 Rb\n0.760264 0.514231 0.527108 Rb\n0.063367 0.132418 0.330720 U\n0.949814 0.750000 0.000000 U\n0.063367 0.367582 0.669280 U\n0.015689 0.383565 0.784604 U\n0.515689 0.116435 0.284604 U\n0.585620 0.212279 0.056639 U\n0.550186 0.250000 0.500000 U\n0.881256 0.827576 0.890042 U\n0.563367 0.367582 0.830720 U\n0.118744 0.172424 0.109958 U\n0.381256 0.827576 0.609958 U\n0.984311 0.883565 0.784604 U\n0.618744 0.327576 0.609958 U\n0.118744 0.327576 0.890042 U\n0.936633 0.632418 0.330720 U\n0.936633 0.867582 0.669280 U\n0.449814 0.750000 0.500000 U\n0.984311 0.616435 0.215396 U\n0.881256 0.672424 0.109958 U\n0.484311 0.883565 0.715396 U\n0.050186 0.250000 0.000000 U\n0.085620 0.287721 0.556639 U\n0.914380 0.787721 0.556639 U\n0.085620 0.212279 0.443361 U\n0.618744 0.172424 0.390042 U\n0.381256 0.672424 0.390042 U\n0.484311 0.616435 0.284604 U\n0.436633 0.867582 0.830720 U\n0.436633 0.632418 0.169280 U\n0.914380 0.712279 0.443361 U\n0.515689 0.383565 0.715396 U\n0.563367 0.132418 0.169280 U\n0.414380 0.712279 0.056639 U\n0.585620 0.287721 0.943361 U\n0.015689 0.116435 0.215396 U\n0.414380 0.787721 0.943361 U\n0.434305 0.742702 0.818557 O\n0.750925 0.630522 0.174681 O\n0.698065 0.398406 0.770908 O\n0.438720 0.994422 0.840685 O\n0.972903 0.488006 0.211142 O\n0.085626 0.164352 0.573383 O\n0.625174 0.637999 0.344364 O\n0.447899 0.872896 0.484948 O\n0.801935 0.898406 0.729092 O\n0.698065 0.101594 0.229092 O\n0.065695 0.257298 0.318557 O\n0.544401 0.835176 0.888754 O\n0.100634 0.705216 0.066407 O\n0.250925 0.869478 0.674681 O\n0.027097 0.511994 0.788858 O\n0.249075 0.369478 0.825319 O\n0.585626 0.164352 0.926617 O\n0.250925 0.630522 0.325319 O\n0.910987 0.587997 0.458865 O\n0.112130 0.048529 0.096688 O\n0.749075 0.130522 0.325319 O\n0.874826 0.362001 0.844364 O\n0.589013 0.412003 0.958865 O\n0.210177 0.250000 0.500000 O\n0.374200 0.793389 0.373268 O\n0.374200 0.706611 0.626732 O\n0.198065 0.398406 0.729092 O\n0.198065 0.101594 0.270908 O\n0.414374 0.835648 0.073383 O\n0.600634 0.794784 0.566407 O\n0.125174 0.862001 0.844364 O\n0.414374 0.664352 0.926617 O\n0.112130 0.451471 0.903312 O\n0.229415 0.782628 0.545224 O\n0.710177 0.250000 0.000000 O\n0.887870 0.951471 0.903312 O\n0.625800 0.206611 0.626732 O\n0.052101 0.372896 0.015052 O\n0.938720 0.505578 0.340685 O\n0.065695 0.242702 0.681443 O\n0.472903 0.488006 0.288858 O\n0.289823 0.750000 0.000000 O\n0.374826 0.362001 0.655636 O\n0.565695 0.257298 0.181443 O\n0.100634 0.794784 0.933593 O\n0.387870 0.548529 0.403312 O\n0.085626 0.335648 0.426617 O\n0.410987 0.587997 0.041135 O\n0.044401 0.835176 0.611246 O\n0.770585 0.217372 0.454776 O\n0.729415 0.782628 0.954776 O\n0.874200 0.706611 0.873268 O\n0.061280 0.005578 0.340685 O\n0.589013 0.087997 0.041135 O\n0.387870 0.951471 0.596688 O\n0.612130 0.048529 0.403312 O\n0.438720 0.505578 0.159315 O\n0.997878 0.741540 0.224877 O\n0.729415 0.717372 0.045224 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O\n0.561280 0.005578 0.159315 O\n0.434305 0.757298 0.181443 O\n0.997878 0.758460 0.775123 O\n0.052101 0.127104 0.984948 O\n0.789823 0.750000 0.500000 O\n0.914374 0.835648 0.426617 O\n0.934305 0.742702 0.681443 O\n0.374826 0.137999 0.344364 O\n0.801935 0.601594 0.270908 O\n0.125800 0.206611 0.873268 O\n0.002122 0.258460 0.775123 O\n0.027097 0.988006 0.211142 O\n0.552101 0.372896 0.484948 O\n0.502122 0.241540 0.275123 O\n0.947899 0.872896 0.015052 O\n0.770585 0.282628 0.545224 O\n0.399366 0.294784 0.566407 O\n0.972903 0.011994 0.788858 O\n0.561280 0.494422 0.840685 O\n0.527097 0.511994 0.711142 O\n0.502122 0.258460 0.724877 O\n0.447899 0.627104 0.515052 O\n0.002122 0.241540 0.224877 O\n0.938720 0.994422 0.659315 O\n0.497878 0.741540 0.275123 O\n0.955599 0.335176 0.611246 O\n0.600634 0.705216 0.433593 O\n0.410987 0.912003 0.958865 O\n0.914374 0.664352 0.573383 O\n0.899366 0.205216 0.066407 O\n0.455599 0.164824 0.111246 O\n0.125800 0.293389 0.126732 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Rb",
"U",
"O"
],
"chemical_system": "O-Rb-U",
"density": 6.224954382433,
"density_atomic": 0.05416650046438586,
"volume": 3544.626260768661,
"volume_molar": 11.117832439552782,
"formula_full": "Rb32 U36 O124",
"formula_reduced": "Rb8U9O31",
"formula_anonymous": "A8B9C31",
"energy": -1688.90665174,
"energy_per_atom": -8.796388811145833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1603.71865174,
"band_gap": 1.601,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.773000Z",
"spacegroup": 60
},
{
"id": "mp-1205257",
"created_at": "2022-09-04T14:41:29.404956Z",
"structure_string": "Cd8 Si24 P8 H216 C72 I16\n1.0\n15.867575 0.000000 0.000000\n0.000000 16.694187 0.000000\n0.000000 0.000000 19.045762\nCd Si P H C I\n8 24 8 216 72 16\ndirect\n0.309011 0.778552 0.329406 Cd\n0.190989 0.221448 0.829406 Cd\n0.809011 0.721448 0.670594 Cd\n0.690989 0.278552 0.170594 Cd\n0.130390 0.743345 0.171425 Cd\n0.369610 0.256655 0.671425 Cd\n0.630390 0.756655 0.828575 Cd\n0.869610 0.243345 0.328575 Cd\n0.547058 0.782703 0.396722 Si\n0.952942 0.217297 0.896722 Si\n0.047058 0.717297 0.603278 Si\n0.452942 0.282703 0.103278 Si\n0.500428 0.667262 0.231935 Si\n0.999572 0.332738 0.731935 Si\n0.000428 0.832738 0.768065 Si\n0.499572 0.167262 0.268065 Si\n0.427535 0.587651 0.408466 Si\n0.072465 0.412349 0.908466 Si\n0.927535 0.912349 0.591534 Si\n0.572465 0.087651 0.091534 Si\n0.997948 0.919322 0.090055 Si\n0.502052 0.080678 0.590055 Si\n0.497948 0.580678 0.909945 Si\n0.002052 0.419322 0.409945 Si\n0.929910 0.838896 0.268644 Si\n0.570090 0.161104 0.768644 Si\n0.429910 0.661104 0.731356 Si\n0.070090 0.338896 0.231356 Si\n0.892089 0.715542 0.106136 Si\n0.607911 0.284458 0.606136 Si\n0.392089 0.784458 0.893864 Si\n0.107911 0.215542 0.393864 Si\n0.450710 0.700774 0.341376 P\n0.049290 0.299226 0.841376 P\n0.950710 0.799226 0.658624 P\n0.549290 0.200774 0.158624 P\n0.981672 0.806954 0.159213 P\n0.518328 0.193046 0.659213 P\n0.481672 0.693046 0.840787 P\n0.018328 0.306954 0.340787 P\n0.458932 0.807846 0.502460 H\n0.041068 0.192154 0.002460 H\n0.958932 0.692154 0.497540 H\n0.541068 0.307846 0.997540 H\n0.568118 0.825522 0.518418 H\n0.931882 0.174478 0.018418 H\n0.068118 0.674478 0.481582 H\n0.431882 0.325522 0.981582 H\n0.529807 0.726078 0.518110 H\n0.970193 0.273922 0.018110 H\n0.029807 0.773922 0.481890 H\n0.470193 0.226078 0.981890 H\n0.670004 0.687634 0.403312 H\n0.829996 0.312366 0.903312 H\n0.170004 0.812366 0.596688 H\n0.329996 0.187634 0.096688 H\n0.700945 0.789450 0.407892 H\n0.799055 0.210550 0.907892 H\n0.200945 0.710550 0.592108 H\n0.299055 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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:35:33.649000Z",
"spacegroup": 19
},
{
"id": "mp-1201432",
"created_at": "2022-09-04T14:41:25.008350Z",
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"elements": [
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"density": 2.8328911403235133,
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"formula_full": "Sr30 Ti46 O122",
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{
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},
{
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Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 296,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"F",
"Ga"
],
"chemical_system": "C-F-Ga-H-N",
"density": 1.6779555163179558,
"density_atomic": 0.10272895033448651,
"volume": 2881.368874462564,
"volume_molar": 5.862165183613624,
"formula_full": "Ga8 H144 C24 N72 F48",
"formula_reduced": "GaH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1716.6975900999998,
"energy_per_atom": -5.7996540206081075,
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"energy_uncorrected": -1668.5295901,
"band_gap": 4.9737,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.029000Z",
"spacegroup": 205
},
{
"id": "mp-4446",
"created_at": "2022-09-04T14:42:55.375045Z",
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"elements": [
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],
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"density": 4.581512626860275,
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"volume": 4334.554124309435,
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"formula_full": "Sr72 Ga48 O144",
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"updated_at": "2021-11-28T01:35:54.516000Z",
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},
{
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"elements": [
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"density": 5.832161071965682,
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"formula_full": "Ba8 Nb64 O112",
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},
{
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"created_at": "2022-09-04T14:45:26.134025Z",
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0.419675 B\n0.260860 0.989176 0.922052 B\n0.739140 0.489176 0.577948 B\n0.739140 0.010824 0.077948 B\n0.260860 0.510824 0.422052 B\n0.136290 0.948370 0.564305 B\n0.863710 0.448370 0.935695 B\n0.863710 0.051630 0.435695 B\n0.136290 0.551630 0.064305 B\n0.150858 0.067077 0.562291 B\n0.849142 0.567077 0.937709 B\n0.849142 0.932923 0.437709 B\n0.150858 0.432923 0.062291 B\n0.255765 0.053251 0.497075 B\n0.744235 0.553251 0.002925 B\n0.744235 0.946749 0.502925 B\n0.255765 0.446749 0.997075 B\n0.237746 0.936397 0.498763 B\n0.762254 0.436397 0.001237 B\n0.762254 0.063603 0.501237 B\n0.237746 0.563603 0.998763 B\n0.183038 0.007380 0.657443 B\n0.816962 0.507380 0.842557 B\n0.816962 0.992620 0.342557 B\n0.183038 0.492620 0.157443 B\n0.270508 0.083272 0.609790 B\n0.729492 0.583272 0.890210 B\n0.729492 0.916728 0.390210 B\n0.270508 0.416728 0.109790 B\n0.331864 0.986806 0.563921 B\n0.668136 0.486806 0.936079 B\n0.668136 0.013194 0.436079 B\n0.331864 0.513194 0.063921 B\n0.247846 0.912722 0.611498 B\n0.752154 0.412722 0.888502 B\n0.752154 0.087278 0.388502 B\n0.247846 0.587278 0.111498 B\n0.116278 0.154025 0.831967 P\n0.883722 0.654025 0.668033 P\n0.883722 0.845975 0.168033 P\n0.116278 0.345975 0.331967 P\n0.466714 0.068520 0.753118 P\n0.533286 0.568520 0.746882 P\n0.533286 0.931480 0.246882 P\n0.466714 0.431480 0.253118 P\n0.292117 0.765152 0.009624 H\n0.707883 0.265152 0.490376 H\n0.707883 0.234848 0.990376 H\n0.292117 0.734848 0.509624 H\n0.141242 0.271944 0.929161 H\n0.858758 0.771944 0.570839 H\n0.858758 0.728056 0.070839 H\n0.141242 0.228056 0.429161 H\n0.240906 0.205249 0.927712 H\n0.759094 0.705249 0.572288 H\n0.759094 0.794751 0.072288 H\n0.240906 0.294751 0.427712 H\n0.154864 0.095036 0.018473 H\n0.845136 0.595036 0.481527 H\n0.845136 0.904964 0.981527 H\n0.154864 0.404963 0.518473 H\n0.180704 0.195534 0.069484 H\n0.819296 0.695534 0.430516 H\n0.819296 0.804466 0.930516 H\n0.180704 0.304466 0.569484 H\n0.065148 0.172541 0.026772 H\n0.934852 0.672541 0.473228 H\n0.934852 0.827459 0.973228 H\n0.065148 0.327459 0.526772 H\n0.972920 0.228036 0.853891 H\n0.027080 0.728036 0.646109 H\n0.027080 0.771964 0.146109 H\n0.972920 0.271964 0.353891 H\n0.975503 0.124063 0.899845 H\n0.024497 0.624063 0.600155 H\n0.024497 0.875937 0.100155 H\n0.975503 0.375937 0.399845 H\n0.936093 0.056396 0.758326 H\n0.063907 0.556396 0.741674 H\n0.063907 0.943604 0.241674 H\n0.936093 0.443604 0.258326 H\n0.854605 0.140602 0.773625 H\n0.145395 0.640602 0.726375 H\n0.145395 0.859398 0.226375 H\n0.854605 0.359398 0.273625 H\n0.944687 0.156148 0.703625 H\n0.055313 0.656148 0.796375 H\n0.055313 0.843852 0.296375 H\n0.944687 0.343852 0.203625 H\n0.100428 0.215356 0.692029 H\n0.899572 0.715356 0.807971 H\n0.899572 0.784644 0.307971 H\n0.100428 0.284644 0.192029 H\n0.213486 0.229838 0.741207 H\n0.786514 0.729838 0.758793 H\n0.786514 0.770162 0.258793 H\n0.213486 0.270162 0.241207 H\n0.162749 0.358525 0.822164 H\n0.837251 0.858525 0.677836 H\n0.837251 0.641475 0.177836 H\n0.162749 0.141475 0.322164 H\n0.125124 0.368535 0.711740 H\n0.874876 0.868535 0.788260 H\n0.874876 0.631465 0.288260 H\n0.125124 0.131465 0.211740 H\n0.043432 0.340971 0.786444 H\n0.956568 0.840971 0.713556 H\n0.956568 0.659029 0.213556 H\n0.043432 0.159029 0.286444 H\n0.412921 0.891138 0.953280 H\n0.587079 0.391138 0.546720 H\n0.587079 0.108862 0.046720 H\n0.412921 0.608862 0.453280 H\n0.287311 0.749088 0.829446 H\n0.712689 0.249088 0.670554 H\n0.712689 0.250912 0.170554 H\n0.287311 0.750912 0.329446 H\n0.103809 0.777971 0.948646 H\n0.896191 0.277971 0.551354 H\n0.896191 0.222029 0.051354 H\n0.103809 0.722029 0.448646 H\n0.227262 0.921230 0.072979 H\n0.772738 0.421230 0.427021 H\n0.772738 0.078770 0.927021 H\n0.227262 0.578770 0.572979 H\n0.357787 0.908124 0.778093 H\n0.642213 0.408124 0.721907 H\n0.642213 0.091876 0.221907 H\n0.357787 0.591876 0.278093 H\n0.110085 0.845167 0.768507 H\n0.889915 0.345167 0.731493 H\n0.889915 0.154833 0.231493 H\n0.110085 0.654833 0.268507 H\n0.066611 0.965822 0.948655 H\n0.933389 0.465822 0.551345 H\n0.933389 0.034178 0.051345 H\n0.066611 0.534178 0.448655 H\n0.300191 0.050219 0.955360 H\n0.699809 0.550219 0.544640 H\n0.699809 0.949781 0.044640 H\n0.300191 0.449781 0.455360 H\n0.109336 0.010359 0.422828 H\n0.890664 0.510359 0.077172 H\n0.890664 0.989641 0.577172 H\n0.109336 0.489641 0.922828 H\n0.566509 0.034344 0.641381 H\n0.433491 0.534344 0.858619 H\n0.433491 0.965656 0.358619 H\n0.566509 0.465656 0.141381 H\n0.613064 0.118782 0.707528 H\n0.386936 0.618782 0.792472 H\n0.386936 0.881218 0.292472 H\n0.613064 0.381218 0.207528 H\n0.500921 0.223680 0.630816 H\n0.499079 0.723680 0.869184 H\n0.499079 0.776320 0.369184 H\n0.500921 0.276320 0.130816 H\n0.568573 0.168152 0.557843 H\n0.431427 0.668152 0.942157 H\n0.431427 0.831848 0.442157 H\n0.568573 0.331848 0.057843 H\n0.449961 0.138419 0.567497 H\n0.550039 0.638419 0.932503 H\n0.550039 0.861581 0.432503 H\n0.449961 0.361581 0.067497 H\n0.501620 0.006443 0.891130 H\n0.498380 0.506443 0.608870 H\n0.498380 0.993557 0.108870 H\n0.501620 0.493557 0.391130 H\n0.599881 0.062110 0.855971 H\n0.400119 0.562110 0.644029 H\n0.400119 0.937890 0.144029 H\n0.599881 0.437890 0.355971 H\n0.632958 0.938748 0.756991 H\n0.367042 0.438748 0.743009 H\n0.367042 0.061252 0.243009 H\n0.632958 0.561252 0.256991 H\n0.630505 0.905214 0.865600 H\n0.369495 0.405214 0.634400 H\n0.369495 0.094786 0.134400 H\n0.630505 0.594786 0.365600 H\n0.533424 0.883525 0.790321 H\n0.466576 0.383525 0.709679 H\n0.466576 0.116475 0.209679 H\n0.533424 0.616475 0.290321 H\n0.397698 0.156948 0.854718 H\n0.602302 0.656948 0.645282 H\n0.602302 0.843052 0.145282 H\n0.397698 0.343052 0.354718 H\n0.398163 0.207198 0.753559 H\n0.601837 0.707198 0.746441 H\n0.601837 0.792802 0.246441 H\n0.398163 0.292802 0.253559 H\n0.573140 0.244860 0.786865 H\n0.426860 0.744860 0.713135 H\n0.426860 0.755140 0.213135 H\n0.573140 0.255140 0.286865 H\n0.498055 0.289935 0.859791 H\n0.501945 0.789935 0.640209 H\n0.501945 0.710065 0.140209 H\n0.498055 0.210065 0.359791 H\n0.566933 0.199150 0.890433 H\n0.433067 0.699150 0.609567 H\n0.433067 0.800850 0.109567 H\n0.566933 0.300850 0.390433 H\n0.065207 0.908024 0.562622 H\n0.934793 0.408024 0.937378 H\n0.934793 0.091976 0.437378 H\n0.065207 0.591976 0.062622 H\n0.092801 0.122341 0.559993 H\n0.907199 0.622341 0.940007 H\n0.907199 0.877659 0.440007 H\n0.092801 0.377659 0.059993 H\n0.281208 0.098830 0.441590 H\n0.718792 0.598830 0.058410 H\n0.718792 0.901170 0.558410 H\n0.281208 0.401170 0.941590 H\n0.250858 0.885095 0.444011 H\n0.749142 0.385095 0.055989 H\n0.749142 0.114905 0.555989 H\n0.250858 0.614905 0.944011 H\n0.108762 0.013263 0.703222 H\n0.891238 0.513263 0.796778 H\n0.891238 0.986737 0.296778 H\n0.108762 0.486737 0.203222 H\n0.290229 0.157656 0.621192 H\n0.709771 0.657656 0.878808 H\n0.709771 0.842344 0.378808 H\n0.290229 0.342344 0.121192 H\n0.408770 0.976949 0.539888 H\n0.591230 0.476949 0.960112 H\n0.591230 0.023051 0.460112 H\n0.408770 0.523051 0.039888 H\n0.255465 0.838570 0.632005 H\n0.744535 0.338570 0.867995 H\n0.744535 0.161430 0.367995 H\n0.255465 0.661430 0.132005 H\n0.174429 0.015339 0.805674 Pt\n0.825571 0.515339 0.694326 Pt\n0.825571 0.984661 0.194326 Pt\n0.174429 0.484661 0.305674 Pt\n0.329007 0.995217 0.705489 Pt\n0.670993 0.495217 0.794511 Pt\n0.670993 0.004783 0.294511 Pt\n0.329007 0.504783 0.205489 Pt\n0.267234 0.816755 0.966841 C\n0.732766 0.316755 0.533159 C\n0.732766 0.183245 0.033159 C\n0.267234 0.683245 0.466841 C\n0.164662 0.204556 0.931868 C\n0.835338 0.704556 0.568132 C\n0.835338 0.795444 0.068132 C\n0.164662 0.295444 0.431868 C\n0.139445 0.164057 0.016157 C\n0.860555 0.664057 0.483843 C\n0.860555 0.835943 0.983843 C\n0.139445 0.335943 0.516157 C\n0.989427 0.160182 0.841615 C\n0.010573 0.660182 0.658385 C\n0.010573 0.839818 0.158385 C\n0.989427 0.339818 0.341615 C\n0.928191 0.126261 0.764569 C\n0.071809 0.626261 0.735431 C\n0.071809 0.873739 0.235431 C\n0.928191 0.373739 0.264569 C\n0.138981 0.236830 0.751862 C\n0.861019 0.736830 0.748138 C\n0.861019 0.763170 0.248138 C\n0.138981 0.263170 0.251862 C\n0.115837 0.330973 0.770188 C\n0.884163 0.830973 0.729812 C\n0.884163 0.669027 0.229812 C\n0.115837 0.169027 0.270188 C\n0.155941 0.005652 0.481012 C\n0.844059 0.505652 0.018988 C\n0.844059 0.994348 0.518988 C\n0.155941 0.494348 0.981012 C\n0.548704 0.095231 0.671897 C\n0.451296 0.595231 0.828103 C\n0.451296 0.904769 0.328103 C\n0.548704 0.404769 0.171897 C\n0.514365 0.160189 0.603350 C\n0.485635 0.660189 0.896650 C\n0.485635 0.839811 0.396650 C\n0.514365 0.339811 0.103350 C\n0.544231 0.015941 0.836092 C\n0.455769 0.515941 0.663908 C\n0.455769 0.984059 0.163908 C\n0.544231 0.484059 0.336092 C\n0.587434 0.930938 0.810242 C\n0.412566 0.430938 0.689758 C\n0.412566 0.069062 0.189758 C\n0.587434 0.569062 0.310242 C\n0.442655 0.172648 0.802807 C\n0.557345 0.672648 0.697193 C\n0.557345 0.827352 0.197193 C\n0.442655 0.327352 0.302807 C\n0.525242 0.228965 0.836248 C\n0.474758 0.728965 0.663752 C\n0.474758 0.771035 0.163752 C\n0.525242 0.271035 0.336248 C\n",
"nsites": 328,
"nelements": 5,
"elements": [
"B",
"P",
"H",
"Pt",
"C"
],
"chemical_system": "B-C-H-P-Pt",
"density": 1.615202436826546,
"density_atomic": 0.09477076963191397,
"volume": 3460.9827616040197,
"volume_molar": 6.354428462900284,
"formula_full": "B64 P8 H192 Pt8 C56",
"formula_reduced": "B8PH24PtC7",
"formula_anonymous": "ABC7D8E24",
"energy": -1733.3597844799997,
"energy_per_atom": -5.284633489268292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1733.3597844799997,
"band_gap": 1.3137,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.543000Z",
"spacegroup": 14
},
{
"id": "mp-704417",
"created_at": "2022-09-04T14:48:29.646770Z",
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0.153460 Rb\n0.744095 0.480463 0.976065 Rb\n0.481107 0.222429 0.750000 U\n0.542574 0.728620 0.575799 U\n0.451660 0.730319 0.750000 U\n0.930197 0.721133 0.576471 U\n0.457426 0.271380 0.424201 U\n0.548340 0.269681 0.250000 U\n0.042574 0.771380 0.424201 U\n0.957426 0.228620 0.924201 U\n0.957426 0.228620 0.575799 U\n0.018893 0.722429 0.750000 U\n0.736044 0.748925 0.405874 U\n0.930197 0.721133 0.923529 U\n0.736044 0.748925 0.094126 U\n0.763956 0.248925 0.094126 U\n0.763956 0.248925 0.405874 U\n0.981107 0.277571 0.250000 U\n0.542574 0.728620 0.924201 U\n0.518893 0.777571 0.250000 U\n0.430197 0.778867 0.423529 U\n0.042574 0.771380 0.075799 U\n0.263956 0.251075 0.594126 U\n0.951660 0.769681 0.250000 U\n0.569803 0.221133 0.576471 U\n0.236044 0.751075 0.905874 U\n0.048340 0.230319 0.750000 U\n0.069803 0.278867 0.076471 U\n0.430197 0.778867 0.076471 U\n0.236044 0.751075 0.594126 U\n0.569803 0.221133 0.923529 U\n0.069803 0.278867 0.423529 U\n0.263956 0.251075 0.905874 U\n0.457426 0.271380 0.075799 U\n0.766832 0.133070 0.662059 V\n0.233168 0.866930 0.337941 V\n0.766832 0.133070 0.837941 V\n0.233168 0.866930 0.162059 V\n0.733168 0.633070 0.837941 V\n0.266832 0.366930 0.337941 V\n0.733168 0.633070 0.662059 V\n0.266832 0.366930 0.162059 V\n0.733832 0.680260 0.250000 Cl\n0.233832 0.819740 0.750000 Cl\n0.766168 0.180260 0.250000 Cl\n0.266168 0.319740 0.750000 Cl\n0.391367 0.309994 0.185551 O\n0.413926 0.150436 0.089729 O\n0.760577 0.377052 0.408473 O\n0.764767 0.167153 0.916604 O\n0.260577 0.122948 0.908473 O\n0.225141 0.981410 0.330890 O\n0.108633 0.809994 0.314449 O\n0.380588 0.762187 0.524983 O\n0.225141 0.981410 0.169110 O\n0.608981 0.343075 0.590317 O\n0.862388 0.682339 0.685761 O\n0.264767 0.332847 0.416604 O\n0.119412 0.262187 0.975017 O\n0.091641 0.754831 0.525305 O\n0.928334 0.262596 0.149925 O\n0.108981 0.156925 0.409683 O\n0.091641 0.754831 0.974695 O\n0.774859 0.018590 0.669110 O\n0.000251 0.647822 0.250000 O\n0.468971 0.656088 0.250000 O\n0.511155 0.604518 0.935308 O\n0.541373 0.096403 0.933858 O\n0.362388 0.817661 0.185761 O\n0.391019 0.656925 0.409683 O\n0.571666 0.762596 0.149925 O\n0.927697 0.397383 0.250000 O\n0.071666 0.737404 0.850075 O\n0.908359 0.245169 0.474695 O\n0.913926 0.349564 0.910271 O\n0.011155 0.895482 0.064692 O\n0.586074 0.849564 0.910271 O\n0.400832 0.746035 0.850430 O\n0.274859 0.481410 0.330890 O\n0.488845 0.395482 0.064692 O\n0.880588 0.737813 0.024983 O\n0.274859 0.481410 0.169110 O\n0.913926 0.349564 0.589729 O\n0.071666 0.737404 0.649925 O\n0.362388 0.817661 0.314239 O\n0.499749 0.147822 0.250000 O\n0.541373 0.096403 0.566142 O\n0.391019 0.656925 0.090317 O\n0.488845 0.395482 0.435308 O\n0.768578 0.120047 0.403324 O\n0.511155 0.604518 0.564692 O\n0.086074 0.650436 0.089729 O\n0.774859 0.018590 0.830890 O\n0.958627 0.596403 0.933858 O\n0.231422 0.879953 0.596676 O\n0.041373 0.403597 0.066142 O\n0.928334 0.262596 0.350075 O\n0.119412 0.262187 0.524983 O\n0.011155 0.895482 0.435308 O\n0.908359 0.245169 0.025305 O\n0.862388 0.682339 0.814239 O\n0.264767 0.332847 0.083396 O\n0.097648 0.109205 0.750000 O\n0.608981 0.343075 0.909683 O\n0.731422 0.620047 0.403324 O\n0.731422 0.620047 0.096676 O\n0.968971 0.843912 0.750000 O\n0.260577 0.122948 0.591527 O\n0.402352 0.609205 0.750000 O\n0.764767 0.167153 0.583396 O\n0.902352 0.890795 0.250000 O\n0.108981 0.156925 0.090317 O\n0.891019 0.843075 0.909683 O\n0.619412 0.237813 0.475017 O\n0.760577 0.377052 0.091527 O\n0.739423 0.877052 0.091527 O\n0.571666 0.762596 0.350075 O\n0.988845 0.104518 0.564692 O\n0.239423 0.622948 0.591527 O\n0.637612 0.182339 0.685761 O\n0.268578 0.379953 0.903324 O\n0.608633 0.690006 0.814449 O\n0.988845 0.104518 0.935308 O\n0.586074 0.849564 0.589729 O\n0.235233 0.832847 0.416604 O\n0.231422 0.879953 0.903324 O\n0.458627 0.903597 0.433858 O\n0.458627 0.903597 0.066142 O\n0.072303 0.602617 0.750000 O\n0.086074 0.650436 0.410271 O\n0.428334 0.237404 0.850075 O\n0.608633 0.690006 0.685551 O\n0.619412 0.237813 0.024983 O\n0.599168 0.253965 0.149570 O\n0.427697 0.102617 0.750000 O\n0.891367 0.190006 0.685551 O\n0.137612 0.317661 0.185761 O\n0.880588 0.737813 0.475017 O\n0.413926 0.150436 0.410271 O\n0.099168 0.246035 0.649570 O\n0.591641 0.745169 0.474695 O\n0.391367 0.309994 0.314449 O\n0.235233 0.832847 0.083396 O\n0.768578 0.120047 0.096676 O\n0.725141 0.518590 0.669110 O\n0.725141 0.518590 0.830890 O\n0.591641 0.745169 0.025305 O\n0.400832 0.746035 0.649570 O\n0.597648 0.390795 0.250000 O\n0.099168 0.246035 0.850430 O\n0.137612 0.317661 0.314239 O\n0.408359 0.254831 0.525305 O\n0.031029 0.156088 0.250000 O\n0.500251 0.852178 0.750000 O\n0.891367 0.190006 0.814449 O\n0.108633 0.809994 0.185551 O\n0.428334 0.237404 0.649925 O\n0.900832 0.753965 0.350430 O\n0.599168 0.253965 0.350430 O\n0.041373 0.403597 0.433858 O\n0.900832 0.753965 0.149570 O\n0.408359 0.254831 0.974695 O\n0.739423 0.877052 0.408473 O\n0.572303 0.897383 0.250000 O\n0.531029 0.343912 0.750000 O\n0.637612 0.182339 0.814239 O\n0.958627 0.596403 0.566142 O\n0.239423 0.622948 0.908473 O\n0.268578 0.379953 0.596676 O\n0.999749 0.352178 0.750000 O\n0.735233 0.667153 0.916604 O\n0.380588 0.762187 0.975017 O\n0.891019 0.843075 0.590317 O\n0.735233 0.667153 0.583396 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Rb",
"U",
"V",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb-U-V",
"density": 5.630342473323493,
"density_atomic": 0.05378905851562383,
"volume": 3718.228307377922,
"volume_molar": 11.195847122423197,
"formula_full": "Rb28 U32 V8 Cl4 O128",
"formula_reduced": "Rb7U8V2ClO32",
"formula_anonymous": "AB2C7D8E32",
"energy": -1740.9348748999998,
"energy_per_atom": -8.7046743745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1636.9428749,
"band_gap": 1.5465000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.356000Z",
"spacegroup": 62
}
]
}