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{
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"results": [
{
"id": "mp-1201003",
"created_at": "2022-09-04T14:42:23.235210Z",
"structure_string": "Cs16 Fe4 O16\n1.0\n7.066930 0.000000 0.000000\n0.000000 11.159752 0.000000\n0.000000 1.938681 11.540882\nCs Fe O\n16 4 16\ndirect\n0.614670 0.840231 0.006674 Cs\n0.114670 0.159769 0.493326 Cs\n0.385330 0.159769 0.993326 Cs\n0.885330 0.840231 0.506674 Cs\n0.422572 0.937449 0.328322 Cs\n0.922572 0.062551 0.171678 Cs\n0.577428 0.062551 0.671678 Cs\n0.077428 0.937449 0.828322 Cs\n0.209909 0.390953 0.218114 Cs\n0.709909 0.609047 0.281886 Cs\n0.790091 0.609047 0.781886 Cs\n0.290091 0.390953 0.718114 Cs\n0.236894 0.596815 0.434114 Cs\n0.736894 0.403185 0.065886 Cs\n0.763106 0.403185 0.565886 Cs\n0.263106 0.596815 0.934114 Cs\n0.126686 0.761553 0.146620 Fe\n0.626686 0.238447 0.353380 Fe\n0.873314 0.238447 0.853380 Fe\n0.373314 0.761553 0.646620 Fe\n0.339460 0.663968 0.170442 O\n0.839460 0.336032 0.329558 O\n0.660540 0.336032 0.829558 O\n0.160540 0.663968 0.670442 O\n0.222315 0.906762 0.076190 O\n0.722315 0.093238 0.423810 O\n0.777685 0.093238 0.923810 O\n0.277685 0.906762 0.576190 O\n0.994780 0.800142 0.272259 O\n0.494780 0.199858 0.227741 O\n0.005220 0.199858 0.727741 O\n0.505220 0.800142 0.772259 O\n0.541234 0.669080 0.574528 O\n0.041234 0.330920 0.925472 O\n0.458766 0.330920 0.425472 O\n0.958766 0.669080 0.074528 O\n",
"nsites": 36,
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"elements": [
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"Fe",
"O"
],
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"density": 4.754178114024963,
"density_atomic": 0.03955288505249925,
"volume": 910.1738078579239,
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"formula_full": "Cs16 Fe4 O16",
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"updated_at": "2021-11-28T01:35:47.218000Z",
"spacegroup": 14
},
{
"id": "mp-23177",
"created_at": "2022-09-04T14:42:23.237325Z",
"structure_string": "Hg2 Br2\n1.0\n-2.480293 2.480293 5.668254\n2.480293 -2.480293 5.668254\n2.480293 2.480293 -5.668254\nHg Br\n2 2\ndirect\n0.884055 0.884055 0.000000 Hg\n0.115945 0.115945 0.000000 Hg\n0.656804 0.656804 0.000000 Br\n0.343196 0.343196 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"Br"
],
"chemical_system": "Br-Hg",
"density": 6.678630234716551,
"density_atomic": 0.028677726704566912,
"volume": 139.48106979354824,
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"formula_full": "Hg2 Br2",
"formula_reduced": "HgBr",
"formula_anonymous": "AB",
"energy": -6.649623849999999,
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"energy_uncorrected": -5.58162385,
"band_gap": 2.2557,
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"updated_at": "2021-11-28T01:35:45.046000Z",
"spacegroup": 139
},
{
"id": "mp-1182265",
"created_at": "2022-09-04T14:42:23.241953Z",
"structure_string": "Ce2 Ga2 Fe15\n1.0\n4.232718 2.443761 4.230911\n-4.232718 2.443761 4.230911\n0.000000 -4.887522 4.230911\nCe Ga Fe\n2 2 15\ndirect\n0.652457 0.652457 0.652457 Ce\n0.347543 0.347543 0.347543 Ce\n0.897231 0.897231 0.897231 Ga\n0.102769 0.102769 0.102769 Ga\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.298424 0.701576 0.000000 Fe\n0.701576 0.000000 0.298424 Fe\n0.000000 0.298424 0.701576 Fe\n0.298424 0.000000 0.701576 Fe\n0.000000 0.701576 0.298424 Fe\n0.701576 0.298424 0.000000 Fe\n0.342239 0.342239 0.841690 Fe\n0.342239 0.841690 0.342239 Fe\n0.841690 0.342239 0.342239 Fe\n0.657761 0.657761 0.158310 Fe\n0.657761 0.158310 0.657761 Fe\n0.158310 0.657761 0.657761 Fe\n",
"nsites": 19,
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"elements": [
"Ce",
"Ga",
"Fe"
],
"chemical_system": "Ce-Fe-Ga",
"density": 7.951391093319931,
"density_atomic": 0.07235864009138915,
"volume": 262.5809436993696,
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"formula_full": "Ce2 Ga2 Fe15",
"formula_reduced": "Ce2Ga2Fe15",
"formula_anonymous": "A2B2C15",
"energy": -145.76798733,
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"updated_at": "2021-11-28T01:35:46.411000Z",
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},
{
"id": "mp-1046481",
"created_at": "2022-09-04T14:42:23.242255Z",
"structure_string": "Ti10 Zn8 Te6 O36\n1.0\n4.597201 7.604513 0.000000\n-4.597201 7.604513 0.000000\n0.000000 0.384746 10.802213\nTi Zn Te O\n10 8 6 36\ndirect\n0.310567 0.006579 0.719377 Ti\n0.006579 0.310567 0.219377 Ti\n0.134569 0.544736 0.053903 Ti\n0.544736 0.134569 0.553903 Ti\n0.455264 0.865431 0.446097 Ti\n0.850148 0.149852 0.750000 Ti\n0.149852 0.850148 0.250000 Ti\n0.865431 0.455264 0.946097 Ti\n0.689433 0.993421 0.280623 Ti\n0.993421 0.689433 0.780623 Ti\n0.343954 0.057158 0.067445 Zn\n0.395558 0.683523 0.953003 Zn\n0.942842 0.656046 0.432555 Zn\n0.316477 0.604442 0.546997 Zn\n0.683523 0.395558 0.453003 Zn\n0.057158 0.343954 0.567445 Zn\n0.656046 0.942842 0.932555 Zn\n0.604442 0.316477 0.046997 Zn\n0.659649 0.655430 0.692909 Te\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.655430 0.659649 0.192909 Te\n0.340351 0.344570 0.307091 Te\n0.344570 0.340351 0.807091 Te\n0.917162 0.599927 0.619655 O\n0.259431 0.950671 0.552119 O\n0.366243 0.805586 0.318431 O\n0.903557 0.908901 0.246689 O\n0.049329 0.740569 0.947881 O\n0.091099 0.096443 0.253311 O\n0.630840 0.538219 0.028726 O\n0.878831 0.268915 0.565995 O\n0.121169 0.731085 0.434005 O\n0.229219 0.294921 0.144536 O\n0.426204 0.773825 0.788652 O\n0.770781 0.705079 0.855464 O\n0.740569 0.049329 0.447881 O\n0.564266 0.899140 0.615686 O\n0.226175 0.573796 0.711348 O\n0.369160 0.461781 0.971274 O\n0.573796 0.226175 0.211348 O\n0.100860 0.435734 0.884314 O\n0.194414 0.633757 0.181569 O\n0.773825 0.426204 0.288652 O\n0.599927 0.917162 0.119655 O\n0.435734 0.100860 0.384314 O\n0.731085 0.121169 0.934005 O\n0.538219 0.630840 0.528726 O\n0.633757 0.194414 0.681569 O\n0.908901 0.903557 0.746689 O\n0.294921 0.229219 0.644536 O\n0.461781 0.369160 0.471274 O\n0.950671 0.259431 0.052119 O\n0.899140 0.564266 0.115686 O\n0.082838 0.400073 0.380345 O\n0.096443 0.091099 0.753311 O\n0.268915 0.878831 0.065995 O\n0.705079 0.770781 0.355464 O\n0.805586 0.366243 0.818431 O\n0.400073 0.082838 0.880345 O\n",
"nsites": 60,
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"elements": [
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"Te",
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],
"chemical_system": "O-Te-Ti-Zn",
"density": 5.152407508574781,
"density_atomic": 0.07944080183020648,
"volume": 755.2793856265644,
"volume_molar": 7.5806646222824865,
"formula_full": "Ti10 Zn8 Te6 O36",
"formula_reduced": "Ti5Zn4(TeO6)3",
"formula_anonymous": "A3B4C5D18",
"energy": -425.1022307,
"energy_per_atom": -7.085037178333334,
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"updated_at": "2021-11-28T01:35:47.096000Z",
"spacegroup": 15
},
{
"id": "mp-652282",
"created_at": "2022-09-04T14:42:23.245301Z",
"structure_string": "P4 W24 O80\n1.0\n5.391984 0.000000 0.000000\n0.000000 6.672255 0.000000\n0.000000 0.000000 42.983339\nP W O\n4 24 80\ndirect\n0.736962 0.883661 0.223913 P\n0.263038 0.383661 0.276087 P\n0.763038 0.116339 0.723913 P\n0.236962 0.616339 0.776087 P\n0.246017 0.906893 0.126468 W\n0.257631 0.738537 0.336315 W\n0.757040 0.085339 0.518053 W\n0.746017 0.593107 0.873532 W\n0.754517 0.076819 0.300143 W\n0.242960 0.585339 0.981947 W\n0.745483 0.923181 0.800143 W\n0.755649 0.745298 0.445938 W\n0.742369 0.238537 0.163685 W\n0.744351 0.254702 0.945938 W\n0.258372 0.075052 0.409645 W\n0.741628 0.575052 0.090355 W\n0.758372 0.424948 0.590355 W\n0.244351 0.245299 0.054062 W\n0.757631 0.761463 0.663685 W\n0.255649 0.754702 0.554062 W\n0.245483 0.576819 0.199857 W\n0.257040 0.414661 0.481947 W\n0.253983 0.093107 0.626468 W\n0.742960 0.914661 0.018053 W\n0.254517 0.423181 0.699857 W\n0.242369 0.261463 0.836315 W\n0.753983 0.406893 0.373532 W\n0.241628 0.924948 0.909645 W\n0.754905 0.915992 0.481476 O\n0.246090 0.574248 0.296154 O\n0.979880 0.572852 0.687490 O\n0.543019 0.932851 0.423319 O\n0.479880 0.927148 0.312510 O\n0.048642 0.239475 0.283556 O\n0.746090 0.925752 0.703846 O\n0.548642 0.260525 0.716444 O\n0.982740 0.718061 0.780379 O\n0.451358 0.760525 0.783556 O\n0.740192 0.743574 0.055106 O\n0.739803 0.055096 0.758424 O\n0.956981 0.067149 0.923319 O\n0.522278 0.108139 0.816729 O\n0.257368 0.910027 0.370249 O\n0.482740 0.781939 0.219621 O\n0.958193 0.725524 0.997759 O\n0.526241 0.778009 0.892190 O\n0.745870 0.423707 0.908089 O\n0.528153 0.442870 0.965680 O\n0.753910 0.074248 0.203846 O\n0.017260 0.218061 0.719621 O\n0.026241 0.721991 0.107810 O\n0.458193 0.774476 0.002241 O\n0.029634 0.734860 0.886876 O\n0.254130 0.923707 0.591911 O\n0.971847 0.557130 0.465680 O\n0.529634 0.765140 0.113124 O\n0.463332 0.094288 0.150360 O\n0.022278 0.391861 0.183271 O\n0.741589 0.760952 0.834976 O\n0.245870 0.076293 0.091911 O\n0.259808 0.243574 0.444894 O\n0.458478 0.113312 0.928514 O\n0.470870 0.603629 0.460691 O\n0.534369 0.942350 0.645314 O\n0.970366 0.234860 0.613124 O\n0.520120 0.427148 0.187490 O\n0.977722 0.891861 0.316729 O\n0.456981 0.432851 0.076681 O\n0.757368 0.589973 0.629751 O\n0.020120 0.072852 0.812510 O\n0.041807 0.225524 0.502241 O\n0.970870 0.896371 0.539309 O\n0.253910 0.425752 0.796154 O\n0.239803 0.444904 0.241576 O\n0.242632 0.089973 0.870249 O\n0.470366 0.265140 0.386875 O\n0.034369 0.557650 0.354686 O\n0.041522 0.886688 0.428514 O\n0.759808 0.256426 0.555106 O\n0.260197 0.555096 0.741576 O\n0.517260 0.281939 0.280379 O\n0.477722 0.608139 0.683271 O\n0.973759 0.221991 0.392190 O\n0.758411 0.239048 0.334976 O\n0.028153 0.057130 0.034320 O\n0.541807 0.274476 0.497759 O\n0.258411 0.260952 0.665024 O\n0.965631 0.057650 0.145314 O\n0.241589 0.739048 0.165024 O\n0.465631 0.442350 0.854686 O\n0.036668 0.905712 0.650360 O\n0.529130 0.103629 0.039309 O\n0.254905 0.584008 0.518524 O\n0.760197 0.944904 0.258424 O\n0.958478 0.386688 0.071486 O\n0.536668 0.594288 0.349640 O\n0.245095 0.415992 0.018524 O\n0.043019 0.567149 0.576681 O\n0.473759 0.278009 0.607810 O\n0.471847 0.942870 0.534320 O\n0.951358 0.739475 0.216444 O\n0.742632 0.410027 0.129751 O\n0.029130 0.396371 0.960691 O\n0.963332 0.405712 0.849640 O\n0.541522 0.613312 0.571486 O\n0.745095 0.084008 0.981476 O\n0.240192 0.756426 0.944894 O\n0.754130 0.576293 0.408089 O\n",
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"formula_full": "P4 W24 O80",
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},
{
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"structure_string": "Mg1 V8 O8 F8\n1.0\n-4.921647 0.178127 0.119388\n0.053699 4.882004 -9.321722\n0.260707 -4.838592 -3.092507\nMg V O F\n1 8 8 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.483769 0.271314 0.725018 V\n0.500000 0.000000 0.500000 V\n0.516231 0.728686 0.274982 V\n0.500000 0.500000 0.000000 V\n0.969301 0.238931 0.249712 V\n0.030699 0.761069 0.750288 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.765609 0.076452 0.238097 O\n0.719802 0.819003 0.518248 O\n0.712351 0.565527 0.275589 O\n0.697338 0.331172 0.004100 O\n0.287649 0.434473 0.724411 O\n0.302662 0.668828 0.995900 O\n0.280198 0.180997 0.481752 O\n0.234391 0.923548 0.761903 O\n0.813971 0.581795 0.767309 F\n0.787713 0.327360 0.512425 F\n0.758300 0.836077 0.016429 F\n0.715324 0.094029 0.761671 F\n0.284676 0.905971 0.238329 F\n0.212287 0.672640 0.487575 F\n0.241700 0.163923 0.983571 F\n0.186029 0.418205 0.232691 F\n",
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{
"id": "mp-26941",
"created_at": "2022-09-04T14:42:23.259824Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.696573 0.000000 0.000000\n1.632773 6.119332 0.000000\n0.896558 1.971034 9.065685\nLi Mn P O\n4 4 4 16\ndirect\n0.370459 0.018123 0.757832 Li\n0.768041 0.144509 0.615826 Li\n0.231959 0.855491 0.384174 Li\n0.629541 0.981877 0.242168 Li\n0.736532 0.334135 0.911315 Mn\n0.155128 0.567622 0.696566 Mn\n0.844872 0.432378 0.303434 Mn\n0.263468 0.665865 0.088685 Mn\n0.203771 0.189449 0.054744 P\n0.324619 0.313071 0.428212 P\n0.675381 0.686929 0.571788 P\n0.796229 0.810551 0.945256 P\n0.051988 0.699420 0.884402 O\n0.948012 0.300580 0.115598 O\n0.844815 0.817022 0.105167 O\n0.305944 0.954487 0.152525 O\n0.607315 0.671731 0.943176 O\n0.392685 0.328269 0.056824 O\n0.155185 0.182978 0.894833 O\n0.694056 0.045513 0.847475 O\n0.856273 0.828414 0.583471 O\n0.792344 0.444676 0.660260 O\n0.143727 0.171586 0.416529 O\n0.354632 0.310305 0.593544 O\n0.645368 0.689695 0.406456 O\n0.583154 0.222815 0.363229 O\n0.207656 0.555324 0.339740 O\n0.416846 0.777185 0.636771 O\n",
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"elements": [
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"P",
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"volume": 316.02272100401706,
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"formula_full": "Li4 Mn4 P4 O16",
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{
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