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{
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{
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{
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"structure_string": "Cr8 O8 F32\n1.0\n2.882411 9.557661 0.000000\n-2.882411 9.557661 0.000000\n0.000000 6.037758 13.859205\nCr O F\n8 8 32\ndirect\n0.467795 0.311452 0.177381 Cr\n0.053174 0.217950 0.607445 Cr\n0.688548 0.532205 0.322619 Cr\n0.217950 0.053174 0.107445 Cr\n0.782050 0.946826 0.892555 Cr\n0.311452 0.467795 0.677381 Cr\n0.946826 0.782050 0.392555 Cr\n0.532205 0.688548 0.822619 Cr\n0.255914 0.484846 0.117653 O\n0.275309 0.068183 0.526685 O\n0.515154 0.744086 0.382347 O\n0.068183 0.275309 0.026685 O\n0.931817 0.724691 0.973315 O\n0.484846 0.255914 0.617653 O\n0.724691 0.931817 0.473315 O\n0.744086 0.515154 0.882347 O\n0.708501 0.032738 0.130485 F\n0.913940 0.675138 0.345549 F\n0.422070 0.183545 0.277185 F\n0.818595 0.513747 0.546648 F\n0.662409 0.499346 0.742719 F\n0.168668 0.000486 0.712605 F\n0.379120 0.646833 0.889048 F\n0.816455 0.577930 0.222815 F\n0.324862 0.086060 0.154451 F\n0.967262 0.291499 0.369515 F\n0.814954 0.092279 0.895369 F\n0.907721 0.185046 0.604631 F\n0.353167 0.620880 0.610952 F\n0.513747 0.818595 0.046648 F\n0.999514 0.831332 0.787395 F\n0.500654 0.337591 0.757281 F\n0.499346 0.662409 0.242719 F\n0.000486 0.168668 0.212605 F\n0.486253 0.181405 0.953352 F\n0.646833 0.379120 0.389048 F\n0.092279 0.814954 0.395369 F\n0.185046 0.907721 0.104631 F\n0.032738 0.708501 0.630485 F\n0.675138 0.913940 0.845549 F\n0.183545 0.422070 0.777185 F\n0.620880 0.353167 0.110952 F\n0.831332 0.999514 0.287395 F\n0.337591 0.500654 0.257281 F\n0.181405 0.486253 0.453352 F\n0.577930 0.816455 0.722815 F\n0.086060 0.324862 0.654451 F\n0.291499 0.967262 0.869515 F\n",
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{
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{
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"created_at": "2022-09-04T14:47:54.444502Z",
"structure_string": "Al6 Ag6 O18\n1.0\n3.024734 -5.238993 0.000000\n3.024734 5.238993 0.000000\n0.000000 0.000000 10.846984\nAl Ag O\n6 6 18\ndirect\n0.666667 0.333333 0.242833 Al\n0.333333 0.666667 0.742833 Al\n0.666667 0.333333 0.742833 Al\n0.333333 0.666667 0.242833 Al\n0.000000 0.000000 0.744297 Al\n0.000000 0.000000 0.244297 Al\n0.674205 0.000000 0.497132 Ag\n0.674205 0.674205 0.997132 Ag\n0.000000 0.325795 0.997132 Ag\n0.000000 0.674205 0.497132 Ag\n0.325795 0.325795 0.497132 Ag\n0.325795 0.000000 0.997132 Ag\n0.666667 0.333333 0.067496 O\n0.333333 0.666667 0.567496 O\n0.666667 0.333333 0.567496 O\n0.333333 0.666667 0.067496 O\n0.000000 0.000000 0.910699 O\n0.000000 0.000000 0.410699 O\n0.444993 0.000000 0.821347 O\n0.444993 0.444993 0.321347 O\n0.000000 0.555007 0.321347 O\n0.000000 0.444993 0.821347 O\n0.555007 0.555007 0.821347 O\n0.555007 0.000000 0.321347 O\n0.271573 0.000000 0.181303 O\n0.271573 0.271573 0.681303 O\n0.000000 0.728427 0.681303 O\n0.000000 0.271573 0.181303 O\n0.728427 0.728427 0.181303 O\n0.728427 0.000000 0.681303 O\n",
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{
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"structure_string": "Ba1 Pd1 I4 O12\n1.0\n6.001932 0.002643 -0.461386\n-3.083400 6.559677 -1.987426\n-0.026447 -0.030839 8.180806\nBa Pd I O\n1 1 4 12\ndirect\n0.025477 0.743793 0.754362 Ba\n0.256013 0.741590 0.226100 Pd\n0.330732 0.384662 0.924724 I\n0.332403 0.441996 0.443458 I\n0.635242 0.088115 0.601279 I\n0.712038 0.047064 0.093123 I\n0.142796 0.533690 0.986715 O\n0.449732 0.389708 0.138227 O\n0.058236 0.138647 0.845250 O\n0.116651 0.528971 0.344701 O\n0.200603 0.450261 0.639201 O\n0.609595 0.683086 0.526517 O\n0.322504 0.954505 0.456757 O\n0.657394 0.344681 0.632380 O\n0.506557 0.050709 0.792911 O\n0.375504 0.953016 0.102865 O\n0.841978 0.085940 0.316190 O\n0.720665 0.806237 0.979289 O\n",
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{
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{
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"structure_string": "K12 Sc4 Cl24\n1.0\n0.000000 -7.675075 0.000000\n-11.926220 0.000000 4.292870\n0.035217 0.000000 -13.024744\nK Sc Cl\n12 4 24\ndirect\n0.505447 0.370189 0.604063 K\n0.005447 0.129811 0.395937 K\n0.494553 0.629811 0.395937 K\n0.994553 0.870189 0.604063 K\n0.556271 0.120953 0.821913 K\n0.056271 0.379047 0.178087 K\n0.443729 0.879047 0.178087 K\n0.943729 0.620953 0.821913 K\n0.057417 0.271896 0.809891 K\n0.557417 0.228104 0.190109 K\n0.942583 0.728104 0.190109 K\n0.442583 0.771896 0.809891 K\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.693986 0.385086 0.847652 Cl\n0.193986 0.114914 0.152348 Cl\n0.306014 0.614914 0.152348 Cl\n0.806014 0.885086 0.847652 Cl\n0.775014 0.092418 0.601601 Cl\n0.275014 0.407582 0.398399 Cl\n0.224986 0.907582 0.398399 Cl\n0.724986 0.592418 0.601601 Cl\n0.318077 0.153395 0.627085 Cl\n0.818077 0.346605 0.372915 Cl\n0.681923 0.846605 0.372915 Cl\n0.181923 0.653395 0.627085 Cl\n0.362219 0.322003 0.009026 Cl\n0.862219 0.177997 0.990974 Cl\n0.637781 0.677997 0.990974 Cl\n0.137781 0.822003 0.009026 Cl\n0.286275 0.500880 0.856498 Cl\n0.786275 0.999120 0.143502 Cl\n0.713725 0.499120 0.143502 Cl\n0.213725 0.000880 0.856498 Cl\n0.023831 0.387189 0.620042 Cl\n0.523831 0.112811 0.379958 Cl\n0.976169 0.612811 0.379958 Cl\n0.476169 0.887189 0.620042 Cl\n",
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"structure_string": "H24 Pb4 C4 N4 F12\n1.0\n7.091882 0.020710 -0.119524\n0.020831 7.062254 -0.196606\n-0.178817 -0.288534 10.778302\nH Pb C N F\n24 4 4 4 12\nSelective dynamics\ndirect\n0.397768 0.897696 0.693502 T T T H\n0.644398 0.953655 0.695487 T T T H\n0.384441 0.053375 0.900936 T T T H\n0.611220 0.113265 0.902642 T T T H\n0.554852 0.884856 0.901605 T T T H\n0.902631 0.395218 0.687218 T T T H\n0.146459 0.462141 0.696375 T T T H\n0.873155 0.534725 0.897623 T T T H\n0.097825 0.603082 0.905680 T T T H\n0.049512 0.373021 0.897015 T T T H\n0.856511 0.486174 0.186683 T T T H\n0.083291 0.374111 0.194372 T T T H\n0.904288 0.609362 0.399545 T T T H\n0.120282 0.516545 0.406787 T T T H\n0.929649 0.376174 0.393285 T T T H\n0.404020 0.895450 0.187753 T T T H\n0.646529 0.968100 0.196021 T T T H\n0.377150 0.030963 0.399654 T T T H\n0.600762 0.103338 0.405454 T T T H\n0.556654 0.873164 0.396336 T T T H\n0.065932 0.627948 0.200880 T T T H\n0.966608 0.641157 0.697485 T T T H\n0.471729 0.139970 0.694745 T T T H\n0.462135 0.142581 0.199783 T T T H\n0.990588 0.992887 0.026324 T T T Pb\n0.498560 0.500285 0.528544 T T T Pb\n0.012073 0.999294 0.528539 T T T Pb\n0.488342 0.495897 0.026791 T T T Pb\n0.504493 0.001462 0.226914 T T T C\n0.004771 0.499660 0.726224 T T T C\n0.999970 0.496898 0.226446 T T T C\n0.505696 0.999422 0.727289 T T T C\n0.507711 0.000470 0.364428 T T T N\n0.004542 0.501174 0.863803 T T T N\n0.989158 0.498637 0.363560 T T T N\n0.512717 0.011731 0.864952 T T T N\n0.005209 0.003749 0.232965 T T T F\n0.501861 0.495280 0.734239 T T T F\n0.999301 0.998063 0.734197 T T T F\n0.504739 0.503078 0.233248 T T T F\n0.235237 0.744940 0.000558 T T T F\n0.755236 0.248270 0.487549 T T T F\n0.222222 0.228542 0.993791 T T T F\n0.756895 0.753250 0.487424 T T T F\n0.737150 0.247037 0.994397 T T T F\n0.252019 0.744769 0.505660 T T T F\n0.723480 0.726762 0.993701 T T T F\n0.259563 0.251150 0.503755 T T T F\n",
"nsites": 48,
"nelements": 5,
"elements": [
"H",
"Pb",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Pb",
"density": 3.6490111337107227,
"density_atomic": 0.08900900631499584,
"volume": 539.271271382716,
"volume_molar": 6.765765633522658,
"formula_full": "H24 Pb4 C4 N4 F12",
"formula_reduced": "H6PbCNF3",
"formula_anonymous": "ABCD3E6",
"energy": -244.92931103,
"energy_per_atom": -5.102693979791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.94131103,
"band_gap": 4.1192,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.707000Z",
"spacegroup": 1
},
{
"id": "mp-1228065",
"created_at": "2022-09-04T14:47:46.369138Z",
"structure_string": "Ca2 Zr8 Pb6 O24\n1.0\n-5.867439 3.390024 4.888135\n-5.864826 -3.389383 -4.885513\n-0.000811 -6.797868 4.900061\nCa Zr Pb O\n2 8 6 24\ndirect\n0.530111 0.472115 0.023875 Ca\n0.029156 0.471837 0.525805 Ca\n0.751539 0.252288 0.750415 Zr\n0.249138 0.747312 0.247460 Zr\n0.744741 0.748603 0.246998 Zr\n0.250278 0.254939 0.251433 Zr\n0.246248 0.749638 0.747952 Zr\n0.749429 0.252739 0.253036 Zr\n0.250090 0.253721 0.754568 Zr\n0.750705 0.747219 0.746808 Zr\n0.513116 0.982828 0.525134 Pb\n0.518444 0.985085 0.017932 Pb\n0.013129 0.485391 0.018889 Pb\n0.022105 0.982728 0.513590 Pb\n0.516043 0.483286 0.520829 Pb\n0.013621 0.981542 0.023040 Pb\n0.703339 0.733668 0.489549 O\n0.493684 0.303554 0.262931 O\n0.264170 0.507815 0.699051 O\n0.992673 0.236723 0.200307 O\n0.201152 0.008635 0.760781 O\n0.764607 0.796556 0.988706 O\n0.201934 0.240028 0.493882 O\n0.490746 0.797948 0.756832 O\n0.762469 0.506605 0.195730 O\n0.991006 0.717682 0.689370 O\n0.696937 0.007358 0.258203 O\n0.279024 0.314701 0.994357 O\n0.765398 0.007936 0.702842 O\n0.701225 0.237815 0.992350 O\n0.994237 0.303828 0.763942 O\n0.185271 0.509482 0.279756 O\n0.261653 0.799590 0.489629 O\n0.488945 0.717767 0.187979 O\n0.264019 0.009519 0.205714 O\n0.199413 0.737986 0.990715 O\n0.989135 0.798952 0.257695 O\n0.687428 0.507915 0.777763 O\n0.778108 0.313202 0.493252 O\n0.493533 0.235467 0.698900 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Pb",
"O"
],
"chemical_system": "Ca-O-Pb-Zr",
"density": 6.92242066595866,
"density_atomic": 0.06842101994694488,
"volume": 584.615663885409,
"volume_molar": 8.801594546046953,
"formula_full": "Ca2 Zr8 Pb6 O24",
"formula_reduced": "CaZr4(PbO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -335.2310687,
"energy_per_atom": -8.3807767175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.7430687,
"band_gap": 3.2467,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.907000Z",
"spacegroup": 1
},
{
"id": "mp-1093876",
"created_at": "2022-09-04T14:47:57.384623Z",
"structure_string": "Ca1 Tl1 Pd2\n1.0\n-5.163044 6.050261 8.554842\n5.163044 -6.050261 8.554842\n5.163044 6.050261 -8.554842\nCa Tl Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.241773 0.241773 Pd\n0.000000 0.758227 0.758227 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Tl",
"Pd"
],
"chemical_system": "Ca-Pd-Tl",
"density": 0.7103945371137032,
"density_atomic": 0.003742036945105718,
"volume": 1068.9365334117497,
"volume_molar": 160.9321566928,
"formula_full": "Ca1 Tl1 Pd2",
"formula_reduced": "CaTlPd2",
"formula_anonymous": "ABC2",
"energy": -10.80484176,
"energy_per_atom": -2.70121044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.80484176,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.692000Z",
"spacegroup": 71
}
]
}