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{
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{
"id": "mp-699496",
"created_at": "2022-09-04T14:39:28.429726Z",
"structure_string": "K8 Cd12 H40 S16 O84\n1.0\n10.080367 0.000000 0.000000\n0.000000 10.218073 0.000000\n0.000000 3.054336 20.499313\nK Cd H S O\n8 12 40 16 84\ndirect\n0.509591 0.223792 0.749814 K\n0.009591 0.276208 0.250186 K\n0.490409 0.776208 0.250186 K\n0.990409 0.723792 0.749814 K\n0.735505 0.636483 0.613505 K\n0.235505 0.863517 0.386495 K\n0.264495 0.363517 0.386495 K\n0.764495 0.136483 0.613505 K\n0.878068 0.082519 0.829584 Cd\n0.378068 0.417481 0.170416 Cd\n0.121932 0.917481 0.170416 Cd\n0.621932 0.582519 0.829584 Cd\n0.174041 0.296026 0.827133 Cd\n0.674041 0.203974 0.172867 Cd\n0.825959 0.703974 0.172867 Cd\n0.325959 0.796026 0.827133 Cd\n0.304331 0.621241 0.564353 Cd\n0.804331 0.878759 0.435647 Cd\n0.695669 0.378759 0.435647 Cd\n0.195669 0.121241 0.564353 Cd\n0.999396 0.210899 0.920362 H\n0.499396 0.289101 0.079638 H\n0.000604 0.789101 0.079638 H\n0.500604 0.710899 0.920362 H\n0.077351 0.023282 0.945322 H\n0.577351 0.476718 0.054678 H\n0.922649 0.976718 0.054678 H\n0.422649 0.523282 0.945322 H\n0.177880 0.329789 0.639364 H\n0.677880 0.170211 0.360636 H\n0.822120 0.670211 0.360636 H\n0.322120 0.829789 0.639364 H\n0.810120 0.722882 0.893664 H\n0.310120 0.777118 0.106336 H\n0.189880 0.277118 0.106336 H\n0.689880 0.222882 0.893664 H\n0.720968 0.916372 0.074216 H\n0.220968 0.583628 0.925784 H\n0.279032 0.083628 0.925784 H\n0.779032 0.416372 0.074216 H\n0.659259 0.080402 0.931146 H\n0.159259 0.419598 0.068854 H\n0.340741 0.919598 0.068854 H\n0.840741 0.580402 0.931146 H\n0.898913 0.394856 0.945924 H\n0.398913 0.105144 0.054076 H\n0.101087 0.605144 0.054076 H\n0.601087 0.894856 0.945924 H\n0.160298 0.540846 0.925484 H\n0.660298 0.959154 0.074516 H\n0.839702 0.459154 0.074516 H\n0.339702 0.040846 0.925484 H\n0.026809 0.663402 0.339898 H\n0.526809 0.836598 0.660102 H\n0.973191 0.336598 0.660102 H\n0.473191 0.163402 0.339898 H\n0.158023 0.505175 0.501805 H\n0.658023 0.994825 0.498195 H\n0.841977 0.494825 0.498195 H\n0.341977 0.005175 0.501805 H\n0.328377 0.546902 0.733085 S\n0.828377 0.953098 0.266915 S\n0.671623 0.453098 0.266915 S\n0.171623 0.046902 0.733085 S\n0.666755 0.895352 0.746610 S\n0.166755 0.604648 0.253390 S\n0.333245 0.104648 0.253390 S\n0.833245 0.395352 0.746610 S\n0.472285 0.329712 0.927002 S\n0.972285 0.170288 0.072998 S\n0.527715 0.670288 0.072998 S\n0.027715 0.829712 0.927002 S\n0.458961 0.303765 0.564802 S\n0.958961 0.196235 0.435198 S\n0.541039 0.696235 0.435198 S\n0.041039 0.803765 0.564802 S\n0.287940 0.406736 0.735495 O\n0.787940 0.093264 0.264505 O\n0.712060 0.593264 0.264505 O\n0.212060 0.906736 0.735495 O\n0.259611 0.604712 0.787427 O\n0.759611 0.895288 0.212573 O\n0.740389 0.395288 0.212573 O\n0.240389 0.104712 0.787427 O\n0.474177 0.557974 0.741021 O\n0.974177 0.942026 0.258979 O\n0.525823 0.442026 0.258979 O\n0.025823 0.057974 0.741021 O\n0.282681 0.626206 0.671193 O\n0.782681 0.873794 0.328807 O\n0.717319 0.373794 0.328807 O\n0.217319 0.126206 0.671193 O\n0.718017 0.030367 0.752810 O\n0.218017 0.469633 0.247190 O\n0.281983 0.969633 0.247190 O\n0.781983 0.530367 0.752810 O\n0.519487 0.903483 0.733939 O\n0.019487 0.596517 0.266061 O\n0.480513 0.096517 0.266061 O\n0.980513 0.403483 0.733939 O\n0.730893 0.847386 0.690210 O\n0.230893 0.652614 0.309790 O\n0.269107 0.152614 0.309790 O\n0.769107 0.347386 0.690210 O\n0.692203 0.804461 0.807738 O\n0.192203 0.695539 0.192262 O\n0.307797 0.195539 0.192262 O\n0.807797 0.304461 0.807738 O\n0.491276 0.207768 0.971164 O\n0.991276 0.292232 0.028836 O\n0.508724 0.792232 0.028836 O\n0.008724 0.707768 0.971164 O\n0.408671 0.429025 0.969356 O\n0.908671 0.070975 0.030644 O\n0.591329 0.570975 0.030644 O\n0.091329 0.929025 0.969356 O\n0.383633 0.321348 0.870770 O\n0.883633 0.178652 0.129230 O\n0.616367 0.678652 0.129230 O\n0.116367 0.821348 0.870770 O\n0.601851 0.388042 0.901803 O\n0.101851 0.111958 0.098197 O\n0.398149 0.611958 0.098197 O\n0.898149 0.888042 0.901803 O\n0.401863 0.419448 0.592155 O\n0.901863 0.080552 0.407845 O\n0.598137 0.580552 0.407845 O\n0.098137 0.919448 0.592155 O\n0.360114 0.259182 0.516915 O\n0.860114 0.240818 0.483085 O\n0.639886 0.740818 0.483085 O\n0.139886 0.759182 0.516915 O\n0.586168 0.345224 0.529571 O\n0.086168 0.154776 0.470429 O\n0.413832 0.654776 0.470429 O\n0.913832 0.845224 0.529571 O\n0.487443 0.194841 0.617731 O\n0.987443 0.305159 0.382269 O\n0.512557 0.805159 0.382269 O\n0.012557 0.694841 0.617731 O\n0.045754 0.156481 0.892336 O\n0.545754 0.343519 0.107664 O\n0.954246 0.843519 0.107664 O\n0.454246 0.656481 0.892336 O\n0.494100 0.208347 0.378165 O\n0.994100 0.291653 0.621835 O\n0.505900 0.791653 0.621835 O\n0.005900 0.708347 0.378165 O\n0.695878 0.127473 0.890494 O\n0.195878 0.372527 0.109506 O\n0.304122 0.872527 0.109506 O\n0.804122 0.627473 0.890494 O\n0.074551 0.491585 0.829622 O\n0.574551 0.008415 0.170378 O\n0.925449 0.508415 0.170378 O\n0.425449 0.991585 0.829622 O\n0.121454 0.351551 0.600048 O\n0.621454 0.148449 0.399952 O\n0.878546 0.648449 0.399952 O\n0.378546 0.851551 0.600048 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-K-O-S",
"density": 2.7989526897816828,
"density_atomic": 0.07577663766968519,
"volume": 2111.4687180691412,
"volume_molar": 7.947226144093203,
"formula_full": "K8 Cd12 H40 S16 O84",
"formula_reduced": "K2Cd3H10S4O21",
"formula_anonymous": "A2B3C4D10E21",
"energy": -837.6526233,
"energy_per_atom": -5.235328895625,
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"formation_energy": null,
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"energy_uncorrected": -779.9446233000001,
"band_gap": 0.074,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0531113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.650000Z",
"spacegroup": 14
},
{
"id": "mp-684747",
"created_at": "2022-09-04T14:40:12.823230Z",
"structure_string": "Bi64 O96\n1.0\n8.995069 0.000000 0.000000\n-3.011568 8.531547 0.000000\n-2.947993 -4.151163 36.876456\nBi O\n64 96\ndirect\n0.009513 0.714254 0.060646 Bi\n0.591728 0.769836 0.039854 Bi\n0.218770 0.546624 0.128205 Bi\n0.852994 0.349979 0.171394 Bi\n0.615861 0.310462 0.266532 Bi\n0.225744 0.399619 0.031696 Bi\n0.571688 0.597413 0.199659 Bi\n0.607508 0.465308 0.103359 Bi\n0.206522 0.369573 0.240061 Bi\n0.832061 0.141411 0.333831 Bi\n0.971180 0.101049 0.095653 Bi\n0.337508 0.179210 0.160479 Bi\n0.443614 0.947941 0.372359 Bi\n0.204447 0.902872 0.463932 Bi\n0.778827 0.289082 0.031971 Bi\n0.830762 0.024503 0.231422 Bi\n0.209957 0.068914 0.303269 Bi\n0.360810 0.053658 0.059328 Bi\n0.813454 0.985104 0.437554 Bi\n0.995776 0.797833 0.166341 Bi\n0.564058 0.706904 0.300299 Bi\n0.427096 0.742687 0.529488 Bi\n0.945219 0.775986 0.362433 Bi\n0.050709 0.555074 0.572115 Bi\n0.815786 0.510573 0.666781 Bi\n0.583536 0.926360 0.136567 Bi\n0.375701 0.893490 0.230109 Bi\n0.446381 0.626416 0.432668 Bi\n0.773396 0.798678 0.599714 Bi\n0.975596 0.644688 0.259512 Bi\n0.809355 0.665062 0.500124 Bi\n0.406264 0.569611 0.640007 Bi\n0.593994 0.407574 0.366012 Bi\n0.031799 0.341026 0.733782 Bi\n0.168136 0.308170 0.499066 Bi\n0.643612 0.148823 0.772579 Bi\n0.539731 0.378091 0.561057 Bi\n0.402177 0.104216 0.864813 Bi\n0.179664 0.512859 0.338919 Bi\n0.031447 0.225454 0.631555 Bi\n0.974427 0.469904 0.427760 Bi\n0.399299 0.401380 0.800192 Bi\n0.410275 0.269058 0.703280 Bi\n0.014573 0.188048 0.838249 Bi\n0.568209 0.244250 0.460883 Bi\n0.196194 0.999965 0.567233 Bi\n0.625914 0.935055 0.930172 Bi\n0.764707 0.907534 0.700290 Bi\n0.146355 0.976885 0.762653 Bi\n0.240171 0.756026 0.975230 Bi\n0.781283 0.119114 0.537342 Bi\n0.576352 0.093036 0.630476 Bi\n0.645951 0.828349 0.832852 Bi\n0.198058 0.200984 0.400179 Bi\n0.010235 0.858979 0.897576 Bi\n0.175171 0.845358 0.660221 Bi\n0.794326 0.608734 0.765999 Bi\n0.370730 0.508844 0.902393 Bi\n0.764260 0.605333 0.965246 Bi\n0.380157 0.712815 0.738445 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O\n0.992846 0.361975 0.000109 O\n",
"nsites": 160,
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"elements": [
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],
"chemical_system": "Bi-O",
"density": 8.749139011971126,
"density_atomic": 0.05653774975599299,
"volume": 2829.967600241112,
"volume_molar": 10.651539521807116,
"formula_full": "Bi64 O96",
"formula_reduced": "Bi2O3",
"formula_anonymous": "A2B3",
"energy": -980.65810723,
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"updated_at": "2021-11-28T01:34:50.823000Z",
"spacegroup": 1
},
{
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{
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"elements": [
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"density": 3.0724202256555344,
"density_atomic": 0.05944247729279669,
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"updated_at": "2021-11-28T01:34:40.974000Z",
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},
{
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"created_at": "2022-09-04T14:48:10.368372Z",
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O\n0.759737 0.875002 0.460808 O\n0.759661 0.874948 0.960967 O\n",
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"elements": [
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"density": 4.338856695362441,
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"formula_full": "Ca32 Mn28 Cr4 O96",
"formula_reduced": "Ca8Mn7CrO24",
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"energy": -1234.82417024,
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"updated_at": "2021-11-28T01:38:26.736000Z",
"spacegroup": 6
},
{
"id": "mp-849954",
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"id": "mp-736386",
"created_at": "2022-09-04T14:41:58.357498Z",
"structure_string": "V4 H96 C16 N16 Cl28\n1.0\n7.389582 0.000000 0.000000\n0.000000 16.153216 0.000000\n0.000000 12.349283 15.793615\nV H C N Cl\n4 96 16 16 28\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.433053 0.968238 0.155216 H\n0.566947 0.031762 0.844784 H\n0.433053 0.031762 0.344784 H\n0.566947 0.968238 0.655216 H\n0.434129 0.942907 0.085484 H\n0.565871 0.057093 0.914516 H\n0.434129 0.057093 0.414516 H\n0.565871 0.942907 0.585484 H\n0.626786 0.959418 0.119811 H\n0.373214 0.040582 0.880189 H\n0.626786 0.040582 0.380189 H\n0.373214 0.959418 0.619811 H\n0.133275 0.789698 0.882216 H\n0.866725 0.210302 0.117784 H\n0.133275 0.210302 0.617784 H\n0.866725 0.789698 0.382216 H\n0.056291 0.803672 0.953101 H\n0.943709 0.196328 0.046899 H\n0.056291 0.196328 0.546899 H\n0.943709 0.803672 0.453101 H\n0.137975 0.908008 0.859756 H\n0.862025 0.091992 0.140244 H\n0.137975 0.091992 0.640244 H\n0.862025 0.908008 0.359756 H\n0.442288 0.527566 0.118613 H\n0.557712 0.472434 0.881387 H\n0.442288 0.472434 0.381387 H\n0.557712 0.527566 0.618613 H\n0.476208 0.558182 0.023426 H\n0.523792 0.441818 0.976574 H\n0.476208 0.441818 0.476574 H\n0.523792 0.558182 0.523426 H\n0.649999 0.554377 0.079302 H\n0.350001 0.445623 0.920698 H\n0.649999 0.445623 0.420698 H\n0.350001 0.554377 0.579302 H\n0.866917 0.401977 0.219616 H\n0.133083 0.598023 0.780384 H\n0.866917 0.598023 0.280384 H\n0.133083 0.401977 0.719616 H\n0.842203 0.316213 0.323890 H\n0.157797 0.683787 0.676110 H\n0.842203 0.683787 0.176110 H\n0.157797 0.316213 0.823890 H\n0.927615 0.275582 0.271693 H\n0.072385 0.724418 0.728307 H\n0.927615 0.724418 0.228307 H\n0.072385 0.275582 0.771693 H\n0.402391 0.774002 0.197480 H\n0.597609 0.225998 0.802520 H\n0.402391 0.225998 0.302520 H\n0.597609 0.774002 0.697480 H\n0.470851 0.800058 0.268874 H\n0.529149 0.199942 0.731126 H\n0.470851 0.199942 0.231126 H\n0.529149 0.800058 0.768874 H\n0.637310 0.783219 0.213619 H\n0.362690 0.216781 0.786381 H\n0.637310 0.216781 0.286381 H\n0.362690 0.783219 0.713619 H\n0.785866 0.801870 0.901452 H\n0.214134 0.198130 0.098548 H\n0.785866 0.198130 0.598548 H\n0.214134 0.801870 0.401452 H\n0.837457 0.939229 0.828429 H\n0.162543 0.060771 0.171571 H\n0.837457 0.060771 0.671571 H\n0.162543 0.939229 0.328429 H\n0.882225 0.853693 0.800830 H\n0.117775 0.146307 0.199170 H\n0.882225 0.146307 0.699170 H\n0.117775 0.853693 0.300830 H\n0.481620 0.697401 0.072582 H\n0.518380 0.302599 0.927418 H\n0.481620 0.302599 0.427418 H\n0.518380 0.697401 0.572582 H\n0.600843 0.732278 0.980972 H\n0.399157 0.267722 0.019028 H\n0.600843 0.267722 0.519028 H\n0.399157 0.732278 0.480972 H\n0.361053 0.713130 0.987251 H\n0.638947 0.286870 0.012749 H\n0.361053 0.286870 0.512749 H\n0.638947 0.713130 0.487251 H\n0.164340 0.428218 0.224381 H\n0.835660 0.571782 0.775619 H\n0.164340 0.571782 0.275619 H\n0.835660 0.428218 0.724381 H\n0.196065 0.292095 0.312970 H\n0.803935 0.707905 0.687030 H\n0.196065 0.707905 0.187030 H\n0.803935 0.292095 0.812970 H\n0.106753 0.379977 0.330455 H\n0.893247 0.620023 0.669545 H\n0.106753 0.620023 0.169545 H\n0.893247 0.379977 0.830455 H\n0.502052 0.812687 0.209997 C\n0.497948 0.187313 0.790003 C\n0.502052 0.187313 0.290003 C\n0.497948 0.812687 0.709997 C\n0.877743 0.860580 0.851864 C\n0.122257 0.139420 0.148136 C\n0.877743 0.139420 0.648136 C\n0.122257 0.860580 0.351864 C\n0.487117 0.687976 0.023179 C\n0.512883 0.312024 0.976821 C\n0.487117 0.312024 0.476821 C\n0.512883 0.687976 0.523179 C\n0.112942 0.361831 0.286211 C\n0.887058 0.638169 0.713789 C\n0.112942 0.638169 0.213789 C\n0.887058 0.361831 0.786211 C\n0.498779 0.927536 0.138116 N\n0.501221 0.072464 0.861884 N\n0.498779 0.072464 0.361884 N\n0.501221 0.927536 0.638116 N\n0.062937 0.839289 0.889055 N\n0.937063 0.160711 0.110945 N\n0.062937 0.160711 0.610945 N\n0.937063 0.839289 0.389055 N\n0.515051 0.575126 0.063270 N\n0.484949 0.424874 0.936730 N\n0.515051 0.424874 0.436730 N\n0.484949 0.575126 0.563270 N\n0.925729 0.337644 0.274274 N\n0.074271 0.662356 0.725726 N\n0.925729 0.662356 0.225726 N\n0.074271 0.337644 0.774274 N\n0.780277 0.873432 0.026060 Cl\n0.219723 0.126568 0.973940 Cl\n0.780277 0.126568 0.473940 Cl\n0.219723 0.873432 0.526060 Cl\n0.989422 0.087251 0.849191 Cl\n0.010578 0.912749 0.150809 Cl\n0.989422 0.912749 0.650809 Cl\n0.010578 0.087251 0.349191 Cl\n0.241336 0.888979 0.015725 Cl\n0.758664 0.111021 0.984275 Cl\n0.241336 0.111021 0.484275 Cl\n0.758664 0.888979 0.515725 Cl\n0.019662 0.412405 0.936459 Cl\n0.980338 0.587595 0.063541 Cl\n0.019662 0.587595 0.563541 Cl\n0.980338 0.412405 0.436459 Cl\n0.781102 0.369559 0.101479 Cl\n0.218898 0.630441 0.898521 Cl\n0.781102 0.630441 0.398521 Cl\n0.218898 0.369559 0.601479 Cl\n0.759217 0.606700 0.906150 Cl\n0.240783 0.393300 0.093850 Cl\n0.759217 0.393300 0.593850 Cl\n0.240783 0.606700 0.406150 Cl\n0.613435 0.500000 0.250000 Cl\n0.386565 0.500000 0.750000 Cl\n0.619833 0.000000 0.250000 Cl\n0.380167 0.000000 0.750000 Cl\n",
"nsites": 160,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-V",
"density": 1.5057587809027695,
"density_atomic": 0.08487104750534251,
"volume": 1885.21297548411,
"volume_molar": 7.095636188089838,
"formula_full": "V4 H96 C16 N16 Cl28",
"formula_reduced": "VH24C4N4Cl7",
"formula_anonymous": "AB4C4D7E24",
"energy": -794.88759898,
"energy_per_atom": -4.968047493625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -771.91959898,
"band_gap": 0.1459,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.2710081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.704000Z",
"spacegroup": 13
}
]
}