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{
"id": "mp-10289",
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"structure_string": "Ca2 B4 C4\n1.0\n-2.682809 2.682809 3.720041\n2.682809 -2.682809 3.720041\n2.682809 2.682809 -3.720041\nCa B C\n2 4 4\ndirect\n0.750000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.361067 0.861067 0.222133 B\n0.861067 0.638933 0.500000 B\n0.138933 0.361067 0.500000 B\n0.638933 0.138933 0.777867 B\n0.659301 0.840699 0.500000 C\n0.159301 0.659301 0.818601 C\n0.340699 0.159301 0.500000 C\n0.840699 0.340699 0.181399 C\n",
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{
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"structure_string": "K3 As1 F12\n1.0\n-1.730960 -2.998111 -6.928209\n-3.589527 -6.217244 -3.957309\n-4.513232 6.750545 1.978655\nK As F\n3 1 12\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 As\n0.929608 0.238533 0.870615 F\n0.070392 0.761467 0.129385 F\n0.623522 0.987464 0.369990 F\n0.070392 0.632082 0.870615 F\n0.376478 0.012536 0.630010 F\n0.929608 0.367918 0.129385 F\n0.285200 0.720562 0.834387 F\n0.376478 0.382526 0.369990 F\n0.714800 0.279438 0.165613 F\n0.623522 0.617474 0.630010 F\n0.714800 0.113825 0.834387 F\n0.285200 0.886175 0.165613 F\n",
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{
"id": "mp-28176",
"created_at": "2022-09-04T14:41:04.871334Z",
"structure_string": "Te8 Pd4 Cl40\n1.0\n7.781479 0.000000 0.000000\n0.000000 14.367955 0.000000\n0.000000 14.315583 16.006074\nTe Pd Cl\n8 4 40\ndirect\n0.431387 0.288190 0.453911 Te\n0.931387 0.711810 0.046089 Te\n0.568613 0.711810 0.546089 Te\n0.068613 0.288190 0.953911 Te\n0.901705 0.846010 0.213346 Te\n0.401705 0.153990 0.286654 Te\n0.098295 0.153990 0.786654 Te\n0.598295 0.846010 0.713346 Te\n0.766591 0.034566 0.980703 Pd\n0.266591 0.965434 0.519297 Pd\n0.233409 0.965434 0.019297 Pd\n0.733409 0.034566 0.480703 Pd\n0.436234 0.674222 0.829358 Cl\n0.936234 0.325778 0.670642 Cl\n0.563766 0.325778 0.170642 Cl\n0.063766 0.674222 0.329358 Cl\n0.865180 0.758379 0.782901 Cl\n0.365180 0.241621 0.717099 Cl\n0.134820 0.241621 0.217099 Cl\n0.634820 0.758379 0.282901 Cl\n0.567573 0.959905 0.754842 Cl\n0.067573 0.040095 0.745158 Cl\n0.432427 0.040095 0.245158 Cl\n0.932427 0.959905 0.254842 Cl\n0.797038 0.009382 0.885140 Cl\n0.297038 0.990618 0.614860 Cl\n0.202962 0.990618 0.114860 Cl\n0.702962 0.009382 0.385140 Cl\n0.731763 0.060890 0.075583 Cl\n0.231763 0.939110 0.424417 Cl\n0.268237 0.939110 0.924417 Cl\n0.768237 0.060890 0.575583 Cl\n0.822782 0.246155 0.876468 Cl\n0.322782 0.753845 0.623532 Cl\n0.177218 0.753845 0.123532 Cl\n0.677218 0.246155 0.376468 Cl\n0.704954 0.822865 0.085780 Cl\n0.204954 0.177135 0.414220 Cl\n0.295046 0.177135 0.914220 Cl\n0.795046 0.822865 0.585780 Cl\n0.866280 0.385769 0.977336 Cl\n0.366280 0.614231 0.522664 Cl\n0.133720 0.614231 0.022664 Cl\n0.633720 0.385769 0.477336 Cl\n0.304566 0.328579 0.003068 Cl\n0.804566 0.671421 0.496932 Cl\n0.695434 0.671421 0.996932 Cl\n0.195434 0.328579 0.503068 Cl\n0.117295 0.469954 0.814871 Cl\n0.617295 0.530046 0.685129 Cl\n0.882705 0.530046 0.185129 Cl\n0.382705 0.469954 0.314871 Cl\n",
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"formula_full": "Te8 Pd4 Cl40",
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"spacegroup": 14
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{
"id": "mp-28387",
"created_at": "2022-09-04T14:47:11.353618Z",
"structure_string": "P4 Au4 Cl32\n1.0\n-6.078406 6.540201 8.039023\n6.078406 -6.540201 8.039023\n6.078406 6.540201 -8.039023\nP Au Cl\n4 4 32\ndirect\n0.252438 0.252438 0.500000 P\n0.247562 0.747562 0.000000 P\n0.747562 0.747562 0.500000 P\n0.752438 0.252438 0.000000 P\n0.750000 0.825874 0.075874 Au\n0.250000 0.174126 0.924126 Au\n0.750000 0.309966 0.559966 Au\n0.250000 0.690034 0.440034 Au\n0.917777 0.240714 0.011492 Cl\n0.582223 0.593715 0.322937 Cl\n0.770778 0.759286 0.677063 Cl\n0.729222 0.406285 0.988508 Cl\n0.082223 0.759286 0.988508 Cl\n0.417777 0.406285 0.677063 Cl\n0.229222 0.240714 0.322937 Cl\n0.270778 0.593715 0.011492 Cl\n0.605063 0.079388 0.820850 Cl\n0.894937 0.715787 0.474325 Cl\n0.741462 0.920612 0.525675 Cl\n0.758538 0.284213 0.179150 Cl\n0.394937 0.920612 0.179150 Cl\n0.105063 0.284213 0.525675 Cl\n0.258538 0.079388 0.474325 Cl\n0.241462 0.715787 0.820850 Cl\n0.394302 0.835567 0.441265 Cl\n0.105698 0.546963 0.441265 Cl\n0.605698 0.164433 0.558735 Cl\n0.894302 0.453037 0.558735 Cl\n0.072511 0.689988 0.262498 Cl\n0.427489 0.689988 0.617477 Cl\n0.572511 0.310012 0.382523 Cl\n0.927489 0.310012 0.737502 Cl\n0.394238 0.319379 0.925141 Cl\n0.105762 0.030902 0.925141 Cl\n0.605762 0.680621 0.074859 Cl\n0.894238 0.969098 0.074859 Cl\n0.250000 0.365644 0.115644 Cl\n0.750000 0.634356 0.884356 Cl\n0.250000 0.983661 0.733661 Cl\n0.750000 0.016339 0.266339 Cl\n",
"nsites": 40,
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"elements": [
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"formula_full": "P4 Au4 Cl32",
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},
{
"id": "mp-1095215",
"created_at": "2022-09-04T14:46:42.242993Z",
"structure_string": "K2 Mg1 C2 O6\n1.0\n2.613612 4.501363 0.000000\n-2.613612 4.501363 0.000000\n0.000000 3.222278 5.907994\nK Mg C O\n2 1 2 6\ndirect\n0.784291 0.784291 0.638049 K\n0.215709 0.215709 0.361951 K\n0.000000 0.000000 0.000000 Mg\n0.396256 0.396256 0.791975 C\n0.603744 0.603744 0.208025 C\n0.261800 0.261800 0.765481 O\n0.738200 0.738200 0.234519 O\n0.248437 0.681034 0.799633 O\n0.681034 0.248437 0.799633 O\n0.751563 0.318966 0.200367 O\n0.318966 0.751563 0.200367 O\n",
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"elements": [
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"O"
],
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"density": 2.658041664399342,
"density_atomic": 0.07912933056595585,
"volume": 139.01292885109504,
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"formula_full": "K2 Mg1 C2 O6",
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{
"id": "mp-1221349",
"created_at": "2022-09-04T14:42:45.085064Z",
"structure_string": "Na6 Zn4 Cu2 H16 S8 O34\n1.0\n-7.459896 0.000000 1.373704\n0.063577 0.000000 -7.888714\n0.000000 -14.281226 0.000000\nNa Zn Cu H S O\n6 4 2 16 8 34\ndirect\n0.608080 0.292661 0.748767 Na\n0.391920 0.707339 0.248767 Na\n0.064916 0.329018 0.610003 Na\n0.935084 0.670982 0.110003 Na\n0.968332 0.688609 0.400184 Na\n0.031668 0.311391 0.900184 Na\n0.257335 0.835351 0.612294 Zn\n0.742665 0.164649 0.112294 Zn\n0.744994 0.166220 0.388815 Zn\n0.255006 0.833780 0.888815 Zn\n0.789928 0.776886 0.749281 Cu\n0.210072 0.223114 0.249281 Cu\n0.196395 0.060573 0.479465 H\n0.803605 0.939427 0.979465 H\n0.800575 0.938785 0.519718 H\n0.199425 0.061215 0.019718 H\n0.314129 0.943374 0.431406 H\n0.685871 0.056626 0.931406 H\n0.686934 0.058178 0.569125 H\n0.313066 0.941822 0.069125 H\n0.354953 0.626833 0.484781 H\n0.645047 0.373167 0.984781 H\n0.647021 0.374316 0.514387 H\n0.352979 0.625684 0.014387 H\n0.541119 0.698826 0.537979 H\n0.458881 0.301174 0.037979 H\n0.460849 0.302508 0.461412 H\n0.539151 0.697492 0.961412 H\n0.841001 0.634196 0.617305 S\n0.158999 0.365804 0.117305 S\n0.158824 0.365811 0.381108 S\n0.841176 0.634189 0.881108 S\n0.008590 0.021863 0.750607 S\n0.991410 0.978137 0.250607 S\n0.539692 0.899943 0.750362 S\n0.460308 0.100057 0.250362 S\n0.221359 0.283133 0.468740 O\n0.778641 0.716867 0.968740 O\n0.776425 0.715482 0.529484 O\n0.223575 0.284518 0.029484 O\n0.125472 0.028124 0.663544 O\n0.874528 0.971876 0.163544 O\n0.874250 0.971459 0.337644 O\n0.125750 0.028541 0.837644 O\n0.041384 0.634042 0.601987 O\n0.958616 0.365958 0.101987 O\n0.959330 0.371212 0.395132 O\n0.040670 0.628788 0.895132 O\n0.529775 0.010441 0.663172 O\n0.470225 0.989559 0.163172 O\n0.468671 0.988083 0.336927 O\n0.531329 0.011917 0.836927 O\n0.408429 0.681327 0.543766 O\n0.591571 0.318673 0.043766 O\n0.593318 0.324876 0.454214 O\n0.406682 0.675124 0.954214 O\n0.355373 0.774458 0.750789 O\n0.644627 0.225542 0.250789 O\n0.217200 0.939273 0.478761 O\n0.782800 0.060727 0.978761 O\n0.781143 0.060372 0.520590 O\n0.218857 0.939628 0.020590 O\n0.931745 0.183723 0.751006 O\n0.068255 0.816277 0.251006 O\n0.753373 0.445107 0.617743 O\n0.246627 0.554893 0.117743 O\n0.251100 0.554227 0.380728 O\n0.748900 0.445773 0.880728 O\n0.328193 0.370625 0.704972 O\n0.671807 0.629375 0.204972 O\n",
"nsites": 70,
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"formula_full": "Na6 Zn4 Cu2 H16 S8 O34",
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"energy": -382.85973057,
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{
"id": "mp-504348",
"created_at": "2022-09-04T14:44:42.932961Z",
"structure_string": "Li6 Cu2 P4 O16\n1.0\n5.071014 0.000000 0.000000\n0.027078 6.870820 0.000000\n0.063104 0.069749 9.836963\nLi Cu P O\n6 2 4 16\ndirect\n0.677125 0.245367 0.751445 Li\n0.690458 0.738442 0.739139 Li\n0.323033 0.248259 0.004134 Li\n0.685341 0.263669 0.248787 Li\n0.308837 0.754459 0.506633 Li\n0.315076 0.251875 0.499776 Li\n0.700508 0.761762 0.275789 Cu\n0.302284 0.755542 0.994368 Cu\n0.177411 0.485156 0.748028 P\n0.818771 0.003886 0.498450 P\n0.193162 0.503622 0.244527 P\n0.803900 0.001594 0.999268 P\n0.891101 0.514055 0.278027 O\n0.313330 0.306761 0.811814 O\n0.234877 0.509745 0.086017 O\n0.327087 0.686877 0.305590 O\n0.310660 0.314514 0.298751 O\n0.317857 0.671113 0.814061 O\n0.109057 0.987589 0.030317 O\n0.666208 0.820686 0.075410 O\n0.677351 0.182724 0.554623 O\n0.241640 0.503953 0.595748 O\n0.785885 0.011425 0.335556 O\n0.696819 0.190757 0.057919 O\n0.881850 0.494721 0.778083 O\n0.747872 0.978510 0.848145 O\n0.685635 0.810410 0.540993 O\n0.115859 0.003154 0.524845 O\n",
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{
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"structure_string": "Na2 Al2 B28\n1.0\n-2.924354 4.112584 5.229097\n2.924354 -4.112584 5.229097\n2.924354 4.112584 -5.229097\nNa Al B\n2 2 28\ndirect\n0.096549 0.750000 0.346549 Na\n0.903451 0.250000 0.653451 Na\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.896992 0.220447 0.997723 B\n0.465322 0.171346 0.794680 B\n0.876666 0.170643 0.205320 B\n0.722725 0.399269 0.002277 B\n0.582366 0.414520 0.167846 B\n0.728198 0.352654 0.375543 B\n0.302190 0.334069 0.968121 B\n0.722725 0.720447 0.323455 B\n0.876666 0.671346 0.706023 B\n0.465322 0.670643 0.293977 B\n0.103008 0.100731 0.323455 B\n0.896992 0.899269 0.676545 B\n0.534678 0.329357 0.706023 B\n0.123334 0.328654 0.293977 B\n0.277275 0.279553 0.676545 B\n0.746673 0.914520 0.832154 B\n0.477111 0.852654 0.624457 B\n0.865948 0.834069 0.031879 B\n0.697810 0.665931 0.031879 B\n0.271802 0.647346 0.624457 B\n0.417634 0.585480 0.832154 B\n0.277275 0.600731 0.997723 B\n0.123334 0.829357 0.794680 B\n0.534678 0.828654 0.205320 B\n0.103008 0.779553 0.002277 B\n0.134052 0.165931 0.968121 B\n0.522889 0.147346 0.375543 B\n0.253327 0.085480 0.167846 B\n",
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