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{
"id": "mp-1227311",
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"structure_string": "Ba1 Sr1 O2\n1.0\n6.353477 -1.910581 0.000000\n6.353477 1.910581 0.000000\n5.778938 0.000000 3.258968\nBa Sr O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sr\n0.244499 0.244499 0.244499 O\n0.755501 0.755501 0.755501 O\n",
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{
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"spacegroup": 2
},
{
"id": "mp-1046112",
"created_at": "2022-09-04T14:43:08.267961Z",
"structure_string": "Ta4 Zn4 Cr2 O16\n1.0\n2.999609 9.805795 0.000000\n-2.999609 9.805795 0.000000\n0.000000 0.142915 5.296155\nTa Zn Cr O\n4 4 2 16\ndirect\n0.037749 0.728059 0.231502 Ta\n0.271941 0.962251 0.268498 Ta\n0.962251 0.271941 0.768498 Ta\n0.728059 0.037749 0.731502 Ta\n0.871269 0.565681 0.269447 Zn\n0.434319 0.128731 0.230553 Zn\n0.128731 0.434319 0.730553 Zn\n0.565681 0.871269 0.769447 Zn\n0.649118 0.350882 0.250000 Cr\n0.350882 0.649118 0.750000 Cr\n0.043321 0.811089 0.561923 O\n0.188911 0.956679 0.938077 O\n0.956679 0.188911 0.438077 O\n0.811089 0.043321 0.061923 O\n0.305179 0.577533 0.081261 O\n0.422467 0.694821 0.418739 O\n0.694821 0.422467 0.918739 O\n0.577533 0.305179 0.581261 O\n0.923833 0.717711 0.932873 O\n0.282289 0.076167 0.567127 O\n0.452286 0.159649 0.860311 O\n0.840351 0.547715 0.639689 O\n0.547714 0.840351 0.139689 O\n0.159649 0.452286 0.360311 O\n0.717711 0.923833 0.432873 O\n0.076167 0.282289 0.067127 O\n",
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"elements": [
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"O"
],
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"density": 7.170767596934373,
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"volume": 311.5574496953593,
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"formula_full": "Ta4 Zn4 Cr2 O16",
"formula_reduced": "Ta2Zn2CrO8",
"formula_anonymous": "AB2C2D8",
"energy": -219.65899557,
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"spacegroup": 15
},
{
"id": "mp-1203586",
"created_at": "2022-09-04T14:43:11.725583Z",
"structure_string": "Tb40 Rh8 Br72\n1.0\n12.997989 -0.000000 0.000000\n0.000000 12.997989 0.000000\n-6.498995 -6.498995 23.177617\nTb Rh Br\n40 8 72\ndirect\n0.353825 0.507337 0.423095 Tb\n0.069270 0.415758 0.423095 Tb\n0.007337 0.569270 0.923095 Tb\n0.915758 0.853825 0.923095 Tb\n0.646175 0.492663 0.576905 Tb\n0.930730 0.584242 0.576905 Tb\n0.992663 0.430730 0.076905 Tb\n0.084242 0.146175 0.076905 Tb\n0.480022 0.358875 0.311036 Tb\n0.831014 0.452161 0.311036 Tb\n0.858875 0.331014 0.811036 Tb\n0.952161 0.980022 0.811036 Tb\n0.519978 0.641125 0.688964 Tb\n0.168986 0.547839 0.688964 Tb\n0.141125 0.668986 0.188964 Tb\n0.047839 0.019978 0.188964 Tb\n0.391729 0.629887 0.307659 Tb\n0.915930 0.177773 0.307659 Tb\n0.129887 0.415930 0.807659 Tb\n0.677773 0.891729 0.807659 Tb\n0.608271 0.370113 0.692341 Tb\n0.084070 0.822227 0.692341 Tb\n0.870113 0.584070 0.192341 Tb\n0.322227 0.108271 0.192341 Tb\n0.108605 0.566332 0.315879 Tb\n0.207274 0.249547 0.315879 Tb\n0.066332 0.707274 0.815879 Tb\n0.749547 0.608605 0.815879 Tb\n0.891395 0.433668 0.684121 Tb\n0.792726 0.750453 0.684121 Tb\n0.933668 0.292726 0.184121 Tb\n0.250453 0.391395 0.184121 Tb\n0.564590 0.917967 0.433027 Tb\n0.868437 0.015060 0.433027 Tb\n0.417967 0.368437 0.933027 Tb\n0.515060 0.064590 0.933027 Tb\n0.435410 0.082033 0.566973 Tb\n0.131563 0.984940 0.566973 Tb\n0.582033 0.631563 0.066973 Tb\n0.484940 0.935410 0.066973 Tb\n0.286212 0.444488 0.305301 Rh\n0.019089 0.360813 0.305301 Rh\n0.944488 0.519089 0.805301 Rh\n0.860813 0.786212 0.805301 Rh\n0.713788 0.555512 0.694699 Rh\n0.980911 0.639187 0.694699 Rh\n0.055512 0.480911 0.194699 Rh\n0.139187 0.213788 0.194699 Rh\n0.272897 0.322653 0.449667 Br\n0.176769 0.627014 0.449667 Br\n0.822653 0.676769 0.949667 Br\n0.127014 0.772897 0.949667 Br\n0.727103 0.677347 0.550333 Br\n0.823231 0.372986 0.550333 Br\n0.177347 0.323231 0.050333 Br\n0.872986 0.227103 0.050333 Br\n0.458385 0.282726 0.186902 Br\n0.728517 0.404176 0.186902 Br\n0.782726 0.228517 0.686902 Br\n0.904176 0.958385 0.686902 Br\n0.541615 0.717274 0.813098 Br\n0.271483 0.595824 0.813098 Br\n0.217274 0.771483 0.313098 Br\n0.095824 0.041615 0.313098 Br\n0.354825 0.605533 0.184384 Br\n0.829560 0.078851 0.184384 Br\n0.105533 0.329560 0.684384 Br\n0.578851 0.854825 0.684384 Br\n0.645175 0.394467 0.815616 Br\n0.170440 0.921149 0.815616 Br\n0.894467 0.670440 0.315616 Br\n0.421149 0.145175 0.315616 Br\n0.556763 0.415738 0.438471 Br\n0.881708 0.522733 0.438471 Br\n0.915738 0.381708 0.938471 Br\n0.022733 0.056763 0.938471 Br\n0.443237 0.584262 0.561529 Br\n0.118292 0.477267 0.561529 Br\n0.084262 0.618292 0.061529 Br\n0.977267 0.943237 0.061529 Br\n0.603220 0.544716 0.314828 Br\n0.711608 0.270112 0.314828 Br\n0.044716 0.211608 0.814828 Br\n0.770112 0.103220 0.814828 Br\n0.396780 0.455284 0.685172 Br\n0.288392 0.729888 0.685172 Br\n0.955284 0.788392 0.185172 Br\n0.229888 0.896780 0.185172 Br\n0.463885 0.717198 0.433971 Br\n0.970086 0.216772 0.433971 Br\n0.217198 0.470086 0.933971 Br\n0.716772 0.963885 0.933971 Br\n0.536115 0.282802 0.566029 Br\n0.029914 0.783228 0.566029 Br\n0.782802 0.529914 0.066029 Br\n0.283228 0.036115 0.066029 Br\n0.504162 0.837698 0.315055 Br\n0.810893 0.977357 0.315055 Br\n0.337698 0.310893 0.815055 Br\n0.477357 0.004162 0.815055 Br\n0.495838 0.162302 0.684945 Br\n0.189107 0.022643 0.684945 Br\n0.662302 0.689107 0.184945 Br\n0.522643 0.995838 0.184945 Br\n0.673366 0.107060 0.438041 Br\n0.764675 0.830981 0.438041 Br\n0.607060 0.264675 0.938041 Br\n0.330981 0.173366 0.938041 Br\n0.326634 0.892940 0.561959 Br\n0.235325 0.169019 0.561959 Br\n0.392940 0.735325 0.061959 Br\n0.669019 0.826634 0.061959 Br\n0.381761 0.026442 0.443501 Br\n0.061740 0.917060 0.443501 Br\n0.526442 0.561740 0.943501 Br\n0.417060 0.881761 0.943501 Br\n0.618239 0.973558 0.556499 Br\n0.938260 0.082940 0.556499 Br\n0.473558 0.438260 0.056499 Br\n0.582940 0.118239 0.056499 Br\n",
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"density": 5.484523244248224,
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"volume": 3915.805501850626,
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"formula_full": "Tb40 Rh8 Br72",
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"updated_at": "2021-11-28T01:36:03.011000Z",
"spacegroup": 88
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{
"id": "mp-989651",
"created_at": "2022-09-04T14:43:11.733046Z",
"structure_string": "Hf1 Te1 Se4\n1.0\n3.866784 0.000000 0.000000\n0.000000 6.626862 0.000000\n0.000000 0.044170 6.848596\nHf Te Se\n1 1 4\ndirect\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Te\n0.000000 0.764742 0.343347 Se\n0.500000 0.242407 0.182780 Se\n0.500000 0.757593 0.817220 Se\n0.000000 0.235258 0.656653 Se\n",
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"formula_full": "Hf1 Te1 Se4",
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{
"id": "mp-1027145",
"created_at": "2022-09-04T14:43:11.914342Z",
"structure_string": "Mo3 W1 Se6 S2\n1.0\n1.646002 -2.850959 0.000000\n1.646002 2.850959 0.000000\n0.000000 0.000000 37.410877\nMo W Se S\n3 1 6 2\ndirect\n0.333333 0.666667 0.093900 Mo\n0.333333 0.666667 0.469668 Mo\n0.666667 0.333333 0.657550 Mo\n0.666667 0.333333 0.281741 W\n0.333333 0.666667 0.327097 Se\n0.333333 0.666667 0.702654 Se\n0.666667 0.333333 0.424609 Se\n0.666667 0.333333 0.514715 Se\n0.333333 0.666667 0.236512 Se\n0.333333 0.666667 0.612486 Se\n0.666667 0.333333 0.052847 S\n0.666667 0.333333 0.134970 S\n",
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{
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"structure_string": "Na8 Ta7 V1 O24\n1.0\n7.918666 0.000000 0.000000\n0.000000 7.918666 0.000000\n0.000000 0.000000 7.918666\nNa Ta V O\n8 7 1 24\ndirect\n0.751460 0.751460 0.751460 Na\n0.751460 0.751460 0.248540 Na\n0.751460 0.248540 0.751460 Na\n0.751460 0.248540 0.248540 Na\n0.248540 0.751460 0.751460 Na\n0.248540 0.751460 0.248540 Na\n0.248540 0.248540 0.751460 Na\n0.248540 0.248540 0.248540 Na\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 V\n0.000000 0.756066 0.000000 O\n0.000000 0.750532 0.500000 O\n0.000000 0.243934 0.000000 O\n0.000000 0.249468 0.500000 O\n0.500000 0.750532 0.000000 O\n0.500000 0.750050 0.500000 O\n0.500000 0.249468 0.000000 O\n0.500000 0.249950 0.500000 O\n0.756066 0.000000 0.000000 O\n0.750532 0.000000 0.500000 O\n0.750532 0.500000 0.000000 O\n0.750050 0.500000 0.500000 O\n0.243934 0.000000 0.000000 O\n0.249468 0.000000 0.500000 O\n0.249468 0.500000 0.000000 O\n0.249950 0.500000 0.500000 O\n0.000000 0.000000 0.756066 O\n0.000000 0.000000 0.243934 O\n0.000000 0.500000 0.750532 O\n0.000000 0.500000 0.249468 O\n0.500000 0.000000 0.750532 O\n0.500000 0.000000 0.249468 O\n0.500000 0.500000 0.750050 O\n0.500000 0.500000 0.249950 O\n",
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{
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"structure_string": "Cs2 Rb1 Dy1 Cl6\n1.0\n0.000000 5.783499 5.783499\n5.783499 0.000000 5.783499\n5.783499 5.783499 0.000000\nCs Rb Dy Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Dy\n0.771675 0.228325 0.228325 Cl\n0.228325 0.228325 0.771675 Cl\n0.228325 0.771675 0.771675 Cl\n0.228325 0.771675 0.228325 Cl\n0.771675 0.228325 0.771675 Cl\n0.771675 0.771675 0.228325 Cl\n",
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{
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"structure_string": "Rb4 I2 O1\n1.0\n-2.827754 2.827754 9.286325\n2.827754 -2.827754 9.286325\n2.827754 2.827754 -9.286325\nRb I O\n4 2 1\ndirect\n0.500000 0.000000 0.500000 Rb\n0.146706 0.146706 0.000000 Rb\n0.853294 0.853294 0.000000 Rb\n0.000000 0.500000 0.500000 Rb\n0.354909 0.354909 0.000000 I\n0.645091 0.645091 0.000000 I\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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],
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"density_atomic": 0.0235673590846798,
"volume": 297.0209761241522,
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"formula_full": "Rb4 I2 O1",
"formula_reduced": "Rb4I2O",
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"updated_at": "2021-11-28T01:36:10.820000Z",
"spacegroup": 139
},
{
"id": "mp-1275142",
"created_at": "2022-09-04T14:43:09.082269Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n4.199677 -0.140162 4.337514\n4.282077 -0.058374 -4.426983\n-0.199271 8.493431 -0.086462\nLi Mn O F\n4 8 12 4\ndirect\n0.210034 0.003754 0.107624 Li\n0.711688 0.503665 0.607193 Li\n0.789865 0.996429 0.892320 Li\n0.288239 0.496280 0.392788 Li\n0.499983 0.500057 0.000126 Mn\n0.000427 0.999548 0.499892 Mn\n0.748872 0.750272 0.249290 Mn\n0.251114 0.249799 0.750572 Mn\n0.500210 0.999853 0.499890 Mn\n0.000119 0.500186 0.000068 Mn\n0.748614 0.250123 0.249529 Mn\n0.250975 0.749722 0.750576 Mn\n0.045246 0.995275 0.734324 O\n0.543141 0.496669 0.233851 O\n0.280959 0.768657 0.525677 O\n0.780340 0.270252 0.024758 O\n0.258288 0.209174 0.520239 O\n0.757641 0.710694 0.020176 O\n0.741730 0.790721 0.479718 O\n0.242414 0.289426 0.979909 O\n0.954731 0.004718 0.265658 O\n0.456715 0.503403 0.766181 O\n0.718958 0.231213 0.474298 O\n0.219817 0.729894 0.975331 O\n0.521570 0.009439 0.764935 F\n0.019855 0.510430 0.264445 F\n0.478346 0.990649 0.235035 F\n0.980111 0.489699 0.735598 F\n",
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"elements": [
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],
"chemical_system": "F-Li-Mn-O",
"density": 3.870312588648267,
"density_atomic": 0.0887599653618521,
"volume": 315.45753635494367,
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"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
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"spacegroup": 12
},
{
"id": "mp-1093951",
"created_at": "2022-09-04T14:45:12.371661Z",
"structure_string": "Nb1 Ga1 Tc2\n1.0\n-4.775666 5.446440 7.669275\n4.775666 -5.446440 7.669275\n4.775666 5.446440 -7.669275\nNb Ga Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Ga\n0.000000 0.265822 0.265822 Tc\n0.000000 0.734178 0.734178 Tc\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ga-Nb-Tc",
"density": 0.7463353143825188,
"density_atomic": 0.005013015184560279,
"volume": 797.9229770377931,
"volume_molar": 120.13011208399594,
"formula_full": "Nb1 Ga1 Tc2",
"formula_reduced": "NbGaTc2",
"formula_anonymous": "ABC2",
"energy": -20.87236741,
"energy_per_atom": -5.2180918525,
"energy_above_hull": null,
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"energy_uncorrected": -20.87236741,
"band_gap": 0.0468999999999999,
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"updated_at": "2021-11-28T01:36:55.772000Z",
"spacegroup": 71
},
{
"id": "mp-1195599",
"created_at": "2022-09-04T14:43:15.791626Z",
"structure_string": "Cs2 Sr2 B6 H24\n1.0\n-6.211852 0.000000 0.000000\n0.000000 0.000000 -8.407651\n0.000000 -8.378243 0.000000\nCs Sr B H\n2 2 6 24\ndirect\n0.510850 0.500000 0.000000 Cs\n0.489150 0.000000 0.500000 Cs\n0.984906 0.500000 0.500000 Sr\n0.015094 0.000000 0.000000 Sr\n0.008612 0.697060 0.797573 B\n0.008612 0.302940 0.202427 B\n0.991388 0.197060 0.702427 B\n0.991388 0.802940 0.297573 B\n0.515775 0.000000 0.000000 B\n0.484225 0.500000 0.500000 B\n0.039255 0.553096 0.805086 H\n0.039255 0.446904 0.194914 H\n0.960745 0.053096 0.694914 H\n0.960745 0.946904 0.305086 H\n0.987502 0.744761 0.659441 H\n0.987502 0.255239 0.340559 H\n0.012498 0.244761 0.840559 H\n0.012498 0.755239 0.159441 H\n0.847768 0.732452 0.874460 H\n0.847768 0.267548 0.125540 H\n0.152232 0.232452 0.625540 H\n0.152232 0.767548 0.374460 H\n0.168157 0.763009 0.851423 H\n0.168157 0.236991 0.148577 H\n0.831843 0.263009 0.648577 H\n0.831843 0.736991 0.351423 H\n0.625875 0.938200 0.104895 H\n0.625875 0.061800 0.895105 H\n0.374125 0.438200 0.395105 H\n0.374125 0.561800 0.604895 H\n0.404556 0.896046 0.938783 H\n0.404556 0.103954 0.061217 H\n0.595444 0.396046 0.561217 H\n0.595444 0.603954 0.438783 H\n",
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"elements": [
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],
"chemical_system": "B-Cs-H-Sr",
"density": 2.011704967460651,
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"volume": 437.5711982494586,
"volume_molar": 7.750339259941486,
"formula_full": "Cs2 Sr2 B6 H24",
"formula_reduced": "CsSr(BH4)3",
"formula_anonymous": "ABC3D12",
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"updated_at": "2021-11-28T01:36:06.854000Z",
"spacegroup": 18
}
]
}