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{
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"results": [
{
"id": "mp-728126",
"created_at": "2022-09-04T14:42:56.327293Z",
"structure_string": "Mo8 H16 N4 O26\n1.0\n8.426068 0.000000 0.000000\n-2.893259 7.978227 0.000000\n-2.871245 -3.752493 9.286507\nMo H N O\n8 16 4 26\ndirect\n0.226657 0.539423 0.039377 Mo\n0.773343 0.460577 0.960623 Mo\n0.938977 0.119346 0.727716 Mo\n0.061023 0.880654 0.272284 Mo\n0.922017 0.504977 0.707289 Mo\n0.077983 0.495023 0.292711 Mo\n0.773896 0.849434 0.946272 Mo\n0.226104 0.150566 0.053728 Mo\n0.755852 0.121769 0.334870 H\n0.244148 0.878231 0.665130 H\n0.411965 0.088260 0.713420 H\n0.588035 0.911740 0.286580 H\n0.441976 0.904264 0.638188 H\n0.558024 0.095736 0.361812 H\n0.441402 0.958818 0.804802 H\n0.558598 0.041182 0.195198 H\n0.681808 0.552104 0.465751 H\n0.318192 0.447896 0.534249 H\n0.649595 0.742349 0.486143 H\n0.350405 0.257651 0.513857 H\n0.814400 0.720125 0.429310 H\n0.185600 0.279875 0.570690 H\n0.409589 0.405455 0.679892 H\n0.590411 0.594545 0.320108 H\n0.615439 0.043781 0.297037 N\n0.384561 0.956219 0.702963 N\n0.684388 0.653032 0.425778 N\n0.315612 0.346968 0.574222 N\n0.929007 0.019516 0.883748 O\n0.070993 0.980484 0.116252 O\n0.218727 0.305103 0.934381 O\n0.781273 0.694897 0.065619 O\n0.453910 0.660268 0.163248 O\n0.546090 0.339732 0.836752 O\n0.029832 0.660290 0.641609 O\n0.970168 0.339710 0.358391 O\n0.898428 0.350996 0.867199 O\n0.101572 0.649004 0.132801 O\n0.877120 0.641102 0.857666 O\n0.122880 0.358898 0.142334 O\n0.048518 0.009641 0.650950 O\n0.951482 0.990359 0.349050 O\n0.295280 0.015453 0.951758 O\n0.704720 0.984547 0.048242 O\n0.003334 0.312904 0.659082 O\n0.996666 0.687096 0.340918 O\n0.705833 0.987830 0.616397 O\n0.294167 0.012170 0.383603 O\n0.695872 0.385732 0.575901 O\n0.304128 0.614268 0.424099 O\n0.212941 0.621092 0.897793 O\n0.787059 0.378908 0.102207 O\n0.421658 0.278821 0.211307 O\n0.578342 0.721179 0.788693 O\n",
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"elements": [
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"H",
"N",
"O"
],
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"formula_full": "Mo8 H16 N4 O26",
"formula_reduced": "Mo4H8N2O13",
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"energy": -381.07640853,
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"updated_at": "2021-11-28T01:36:00.238000Z",
"spacegroup": 2
},
{
"id": "mp-1213944",
"created_at": "2022-09-04T14:40:40.543300Z",
"structure_string": "Cr4 Cu4 As4 Pb8 O36\n1.0\n0.000000 5.967315 0.000000\n8.015647 0.000000 -2.784391\n-7.846551 0.000000 -14.383395\nCr Cu As Pb O\n4 4 4 8 36\ndirect\n0.257051 0.892219 0.843050 Cr\n0.742949 0.107781 0.156950 Cr\n0.757051 0.607781 0.656950 Cr\n0.242949 0.392219 0.343050 Cr\n0.008240 0.264132 0.749081 Cu\n0.991760 0.735868 0.250919 Cu\n0.508240 0.235868 0.750919 Cu\n0.491760 0.764132 0.249081 Cu\n0.256710 0.406400 0.915671 As\n0.743290 0.593600 0.084329 As\n0.756710 0.093600 0.584329 As\n0.243290 0.906400 0.415671 As\n0.212077 0.829128 0.628534 Pb\n0.787923 0.170872 0.371466 Pb\n0.712077 0.670872 0.871466 Pb\n0.287923 0.329128 0.128534 Pb\n0.778981 0.157512 0.933648 Pb\n0.221019 0.842488 0.066352 Pb\n0.278981 0.342488 0.566352 Pb\n0.721019 0.657512 0.433648 Pb\n0.245456 0.035542 0.786175 O\n0.754544 0.964458 0.213825 O\n0.745456 0.464458 0.713825 O\n0.254544 0.535542 0.286175 O\n0.519214 0.608254 0.600313 O\n0.480786 0.391746 0.399687 O\n0.019214 0.891746 0.899687 O\n0.980786 0.108254 0.100313 O\n0.485603 0.916592 0.906220 O\n0.514397 0.083408 0.093780 O\n0.985603 0.583408 0.593780 O\n0.014397 0.416592 0.406220 O\n0.500659 0.338906 0.861160 O\n0.499341 0.661094 0.138840 O\n0.000659 0.161094 0.638840 O\n0.999341 0.838906 0.361160 O\n0.321107 0.598534 0.955000 O\n0.678893 0.401466 0.045000 O\n0.821107 0.901466 0.545000 O\n0.178893 0.098534 0.455000 O\n0.271152 0.353368 0.720305 O\n0.728848 0.646632 0.279695 O\n0.771152 0.146632 0.779695 O\n0.228848 0.853368 0.220305 O\n0.785539 0.778102 0.720427 O\n0.214461 0.221898 0.279573 O\n0.285539 0.721898 0.779573 O\n0.714461 0.278102 0.220427 O\n0.194878 0.280800 0.984508 O\n0.805122 0.719200 0.015492 O\n0.694878 0.219200 0.515492 O\n0.305122 0.780800 0.484508 O\n0.009952 0.387442 0.856217 O\n0.990048 0.612558 0.143783 O\n0.509952 0.112558 0.643783 O\n0.490048 0.887442 0.356217 O\n",
"nsites": 56,
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"elements": [
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"Cu",
"As",
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"O"
],
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"density": 6.078065344332684,
"density_atomic": 0.06842970304339004,
"volume": 818.3580741902593,
"volume_molar": 8.800477705100471,
"formula_full": "Cr4 Cu4 As4 Pb8 O36",
"formula_reduced": "CrCuAsPb2O9",
"formula_anonymous": "ABCD2E9",
"energy": -368.87935202,
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"updated_at": "2021-11-28T01:35:03.125000Z",
"spacegroup": 14
},
{
"id": "mp-1223021",
"created_at": "2022-09-04T14:48:18.155968Z",
"structure_string": "Li8 U4 W4 O28\n1.0\n7.462410 0.000000 0.009954\n3.731205 7.164380 0.004977\n0.014154 0.000000 10.308375\nLi U W O\n8 4 4 28\ndirect\n0.788916 0.426799 0.547189 Li\n0.215715 0.573201 0.047189 Li\n0.367414 0.470407 0.529462 Li\n0.837821 0.529593 0.029462 Li\n0.359577 0.781745 0.230312 Li\n0.859509 0.783949 0.233318 Li\n0.643458 0.216051 0.733318 Li\n0.141321 0.218255 0.730312 Li\n0.508615 0.984713 0.468358 U\n0.493328 0.015287 0.968358 U\n0.033055 0.934218 0.500286 U\n0.967272 0.065782 0.000286 U\n0.603026 0.298096 0.258799 W\n0.101489 0.294773 0.263757 W\n0.396262 0.705227 0.763757 W\n0.901123 0.701904 0.758799 W\n0.152698 0.704948 0.415281 O\n0.857646 0.295052 0.915281 O\n0.405011 0.200083 0.573875 O\n0.605094 0.799917 0.073875 O\n0.605722 0.401647 0.412430 O\n0.983507 0.402809 0.411116 O\n0.386316 0.597191 0.911116 O\n0.007368 0.598353 0.912430 O\n0.381564 0.237747 0.303350 O\n0.619311 0.762253 0.803350 O\n0.444284 0.509861 0.173792 O\n0.038610 0.507661 0.170024 O\n0.546270 0.492339 0.670024 O\n0.954144 0.490139 0.673792 O\n0.766616 0.031151 0.361996 O\n0.201199 0.033648 0.360080 O\n0.234847 0.966352 0.860080 O\n0.797767 0.968849 0.861996 O\n0.610686 0.777816 0.359207 O\n0.388502 0.222184 0.859207 O\n0.923753 0.150622 0.603616 O\n0.074375 0.849378 0.103616 O\n0.865868 0.269459 0.196657 O\n0.135327 0.730541 0.696657 O\n0.654650 0.127217 0.096380 O\n0.218774 0.125549 0.094297 O\n0.344323 0.874451 0.594297 O\n0.781866 0.872783 0.596380 O\n",
"nsites": 44,
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"elements": [
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],
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"density_atomic": 0.07983724529869651,
"volume": 551.1212196185128,
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"formula_full": "Li8 U4 W4 O28",
"formula_reduced": "Li2UWO7",
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"energy": -373.12510016,
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"updated_at": "2021-11-28T01:38:55.364000Z",
"spacegroup": 9
},
{
"id": "mp-21540",
"created_at": "2022-09-04T14:43:53.933030Z",
"structure_string": "Li18 Ti6 F36\n1.0\n4.450258 7.332530 0.000000\n-4.450258 7.332530 0.000000\n0.000000 1.161418 10.224217\nLi Ti F\n18 6 36\ndirect\n0.705872 0.013468 0.780437 Li\n0.986532 0.294128 0.719563 Li\n0.294128 0.986532 0.219563 Li\n0.013468 0.705872 0.280437 Li\n0.058446 0.345043 0.071316 Li\n0.654957 0.941554 0.428684 Li\n0.328928 0.633226 0.026388 Li\n0.366774 0.671072 0.473612 Li\n0.671072 0.366774 0.973612 Li\n0.633226 0.328928 0.526388 Li\n0.869403 0.469801 0.451860 Li\n0.530199 0.130597 0.048140 Li\n0.130597 0.530199 0.548140 Li\n0.469801 0.869403 0.951860 Li\n0.197354 0.802646 0.750000 Li\n0.802646 0.197354 0.250000 Li\n0.941554 0.654957 0.928684 Li\n0.345043 0.058446 0.571316 Li\n0.664423 0.658688 0.207862 Ti\n0.341312 0.335577 0.292138 Ti\n0.335577 0.341312 0.792138 Ti\n0.658688 0.664423 0.707862 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.242505 0.558004 0.189220 F\n0.904275 0.247554 0.560830 F\n0.247554 0.904275 0.060830 F\n0.095725 0.752446 0.439170 F\n0.588513 0.569394 0.564879 F\n0.430606 0.411487 0.935121 F\n0.411487 0.430606 0.435121 F\n0.569394 0.588513 0.064879 F\n0.752446 0.095725 0.939170 F\n0.073817 0.070778 0.332640 F\n0.070778 0.073817 0.832640 F\n0.926183 0.929222 0.667360 F\n0.441996 0.757495 0.310780 F\n0.222904 0.270785 0.656174 F\n0.270785 0.222904 0.156174 F\n0.777096 0.729215 0.343826 F\n0.903409 0.242966 0.070777 F\n0.757034 0.096591 0.429223 F\n0.096591 0.757034 0.929223 F\n0.242966 0.903409 0.570777 F\n0.585627 0.892541 0.606949 F\n0.107458 0.414373 0.893051 F\n0.414373 0.107459 0.393051 F\n0.892541 0.585627 0.106949 F\n0.757495 0.441996 0.810780 F\n0.558004 0.242505 0.689220 F\n0.102233 0.435748 0.386987 F\n0.729215 0.777096 0.843826 F\n0.897767 0.564252 0.613013 F\n0.435748 0.102233 0.886987 F\n0.245415 0.573038 0.688036 F\n0.426962 0.754585 0.811964 F\n0.754585 0.426962 0.311964 F\n0.573038 0.245415 0.188036 F\n0.929222 0.926183 0.167360 F\n0.564252 0.897767 0.113013 F\n",
"nsites": 60,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Ti",
"density": 2.727678968895749,
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"volume": 667.2661473221744,
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"formula_full": "Li18 Ti6 F36",
"formula_reduced": "Li3TiF6",
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"energy": -352.75756783,
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"updated_at": "2021-11-28T01:36:31.127000Z",
"spacegroup": 15
},
{
"id": "mp-1204899",
"created_at": "2022-09-04T14:47:06.939175Z",
"structure_string": "Zn6 Sb4 H36 Se12 N18\n1.0\n7.595746 0.000000 0.000000\n0.000000 12.230383 0.000000\n-0.842104 0.000000 13.228294\nZn Sb H Se N\n6 4 36 12 18\ndirect\n0.341581 0.763921 0.808534 Zn\n0.658419 0.263921 0.191466 Zn\n0.859312 0.028386 0.633024 Zn\n0.140688 0.528386 0.366976 Zn\n0.140901 0.401917 0.848880 Zn\n0.859099 0.901917 0.151120 Zn\n0.082786 0.761761 0.541006 Sb\n0.917214 0.261761 0.458994 Sb\n0.828934 0.765456 0.788515 Sb\n0.171066 0.265456 0.211485 Sb\n0.595305 0.030161 0.495626 H\n0.404695 0.530161 0.504374 H\n0.527715 0.956627 0.589756 H\n0.472285 0.456627 0.410244 H\n0.652043 0.899937 0.508428 H\n0.347957 0.399937 0.491572 H\n0.461941 0.968073 0.802213 H\n0.538059 0.468073 0.197787 H\n0.264889 0.969815 0.852070 H\n0.735111 0.469815 0.147930 H\n0.274939 0.958700 0.728332 H\n0.725061 0.458700 0.271668 H\n0.409444 0.523252 0.918715 H\n0.590556 0.023252 0.081285 H\n0.430517 0.394503 0.961001 H\n0.569483 0.894503 0.038999 H\n0.294759 0.478465 0.012819 H\n0.705241 0.978465 0.987181 H\n0.139734 0.204216 0.918558 H\n0.860266 0.704216 0.081442 H\n0.273874 0.207313 0.825696 H\n0.726126 0.707313 0.174304 H\n0.057118 0.201700 0.798293 H\n0.942882 0.701700 0.201707 H\n0.043861 0.463223 0.663668 H\n0.956139 0.963223 0.336332 H\n0.228366 0.394518 0.667425 H\n0.771634 0.894518 0.332575 H\n0.231593 0.525900 0.697878 H\n0.768407 0.025900 0.302122 H\n0.911567 0.517991 0.931786 H\n0.088433 0.017991 0.068214 H\n0.891304 0.387324 0.969966 H\n0.108696 0.887324 0.030034 H\n0.802446 0.428771 0.857677 H\n0.197554 0.928771 0.142323 H\n0.122760 0.972639 0.545503 Se\n0.877240 0.472639 0.454497 Se\n0.378772 0.698885 0.635207 Se\n0.621228 0.198885 0.364793 Se\n0.095252 0.714930 0.911431 Se\n0.904748 0.214930 0.088569 Se\n0.601893 0.704470 0.915725 Se\n0.398107 0.204470 0.084275 Se\n0.823879 0.976909 0.811651 Se\n0.176121 0.476909 0.188349 Se\n0.817178 0.229780 0.640316 Se\n0.182822 0.729780 0.359684 Se\n0.633763 0.970950 0.547636 N\n0.366237 0.470950 0.452364 N\n0.336023 0.936083 0.796808 N\n0.663977 0.436083 0.203192 N\n0.342357 0.456571 0.944418 N\n0.657643 0.956571 0.055582 N\n0.154266 0.234196 0.847130 N\n0.845734 0.734196 0.152870 N\n0.162239 0.453638 0.705002 N\n0.837761 0.953638 0.294998 N\n0.908637 0.437730 0.908809 N\n0.091363 0.937730 0.091191 N\n0.583222 0.209115 0.840297 N\n0.416778 0.709115 0.159703 N\n0.358384 0.251209 0.596869 N\n0.641616 0.751209 0.403131 N\n0.642789 0.473155 0.716867 N\n0.357211 0.973155 0.283133 N\n",
"nsites": 76,
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"volume": 1228.8937332980265,
"volume_molar": 9.73759347500344,
"formula_full": "Zn6 Sb4 H36 Se12 N18",
"formula_reduced": "Zn3Sb2H18(Se2N3)3",
"formula_anonymous": "A2B3C6D9E18",
"energy": -348.25993221,
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},
{
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"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n-5.218931 0.000000 0.000000\n2.605745 4.531750 0.000000\n-0.311243 -0.547681 -20.794567\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.019539 0.672963 0.333258 Li\n0.981438 0.654066 0.083627 Li\n0.016080 0.670157 0.834920 Li\n0.977702 0.655597 0.582395 Li\n0.013807 0.355273 0.207912 Li\n0.987777 0.344349 0.458163 Li\n0.014911 0.345119 0.708286 Li\n0.987936 0.339682 0.958589 Li\n0.326376 0.326252 0.567504 Mn\n0.653010 0.671869 0.439232 Fe\n0.651523 0.672283 0.940306 Fe\n0.321656 0.318761 0.066140 Fe\n0.681682 0.001783 0.315338 Fe\n0.679780 0.002119 0.815741 Fe\n0.346155 0.011754 0.191111 Fe\n0.330107 0.996485 0.692516 Fe\n0.664355 0.995654 0.063249 B\n0.659719 0.997404 0.563114 B\n0.666006 0.671385 0.187804 B\n0.668244 0.669020 0.689758 B\n0.337929 0.332365 0.312554 B\n0.336479 0.331197 0.813610 B\n0.335820 0.008650 0.436748 B\n0.331266 0.002965 0.938253 B\n0.679164 0.935383 0.208238 O\n0.683905 0.933807 0.709246 O\n0.677285 0.740610 0.048249 O\n0.398887 0.977177 0.082386 O\n0.681148 0.747054 0.547217 O\n0.391409 0.967419 0.584278 O\n0.390961 0.422506 0.173538 O\n0.080958 0.738504 0.429942 O\n0.396010 0.419518 0.675304 O\n0.077928 0.733012 0.931382 O\n0.921876 0.658011 0.180479 O\n0.922866 0.650061 0.682545 O\n0.084843 0.355263 0.306959 O\n0.083763 0.353924 0.807928 O\n0.916991 0.271128 0.057377 O\n0.603601 0.578751 0.331226 O\n0.905830 0.274243 0.556428 O\n0.601943 0.576787 0.832405 O\n0.611782 0.034104 0.422062 O\n0.608091 0.029168 0.923367 O\n0.324908 0.259306 0.457465 O\n0.322809 0.254931 0.958623 O\n0.322639 0.062591 0.298074 O\n0.321102 0.060789 0.798952 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.281353596048301,
"density_atomic": 0.09759866052675704,
"volume": 491.81002834399163,
"volume_molar": 6.170310870556473,
"formula_full": "Li8 Mn1 Fe7 B8 O24",
"formula_reduced": "Li8MnFe7(BO3)8",
"formula_anonymous": "AB7C8D8E24",
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"energy_per_atom": -7.708800564791667,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -336.07442711,
"band_gap": 3.0651,
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"is_magnetic": true,
"total_magnetization": 33.8559973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.213000Z",
"spacegroup": 1
},
{
"id": "mp-542045",
"created_at": "2022-09-04T14:45:41.673868Z",
"structure_string": "U4 Tl4 H4 Se8 O32\n1.0\n10.402830 0.000000 0.000000\n0.000000 8.563069 0.000000\n0.000000 7.692689 10.157900\nU Tl H Se O\n4 4 4 8 32\ndirect\n0.290750 0.189731 0.184473 U\n0.790750 0.810269 0.315527 U\n0.709250 0.810269 0.815527 U\n0.209250 0.189731 0.684473 U\n0.051719 0.733187 0.045964 Tl\n0.551719 0.266813 0.454036 Tl\n0.948281 0.266813 0.954036 Tl\n0.448281 0.733187 0.545964 Tl\n0.354466 0.590319 0.168755 H\n0.854466 0.409681 0.331245 H\n0.645534 0.409681 0.831245 H\n0.145534 0.590319 0.668755 H\n0.473511 0.807984 0.185327 Se\n0.973511 0.192016 0.314673 Se\n0.526489 0.192016 0.814673 Se\n0.026489 0.807984 0.685327 Se\n0.622132 0.290258 0.094832 Se\n0.122132 0.709742 0.405168 Se\n0.377868 0.709742 0.905168 Se\n0.877868 0.290258 0.594832 Se\n0.368694 0.603585 0.241344 O\n0.868694 0.396415 0.258656 O\n0.631306 0.396415 0.758656 O\n0.131306 0.603585 0.741344 O\n0.395390 0.885781 0.264120 O\n0.895390 0.114219 0.235880 O\n0.604610 0.114219 0.735880 O\n0.104610 0.885781 0.764120 O\n0.466694 0.287820 0.044950 O\n0.966694 0.712180 0.455050 O\n0.533306 0.712180 0.955050 O\n0.033306 0.287820 0.544950 O\n0.674976 0.069611 0.132944 O\n0.174976 0.930389 0.367056 O\n0.325024 0.930389 0.867056 O\n0.825024 0.069611 0.632944 O\n0.303094 0.549236 0.056381 O\n0.803094 0.450764 0.443619 O\n0.696906 0.450764 0.943619 O\n0.196906 0.549236 0.556381 O\n0.099115 0.324912 0.210524 O\n0.599115 0.675088 0.289476 O\n0.900885 0.675088 0.789476 O\n0.400885 0.324912 0.710524 O\n0.393418 0.189000 0.301570 O\n0.893418 0.811000 0.198430 O\n0.606582 0.811000 0.698430 O\n0.106582 0.189000 0.801570 O\n0.198197 0.180102 0.066742 O\n0.698197 0.819898 0.433258 O\n0.801803 0.819898 0.933258 O\n0.301803 0.180102 0.566742 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"Tl",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Se-Tl-U",
"density": 5.353668481044868,
"density_atomic": 0.057466992025383114,
"volume": 904.8672667090641,
"volume_molar": 10.479303940843165,
"formula_full": "U4 Tl4 H4 Se8 O32",
"formula_reduced": "UTlH(SeO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -358.03887423,
"energy_per_atom": -6.885362965961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -336.05487423,
"band_gap": 1.9722,
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"is_magnetic": false,
"total_magnetization": 0.0007924,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.955000Z",
"spacegroup": 14
}
]
}