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{
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{
"id": "jvasp-111898",
"created_at": "2022-09-04T14:38:48.320372Z",
"updated_at": "2022-09-04T14:38:48.320397Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n4.722610 0.011478 0.000058\n-0.015163 6.276704 0.000100\n-0.000366 0.000025 10.122512\nLi Cr P O\n4 4 4 16\ndirect\n0.251257 0.270136 0.297596 Li\n0.748748 0.729860 0.797601 Li\n0.751230 0.229841 0.796540 Li\n0.248772 0.770161 0.296534 Li\n0.794943 0.501987 0.078688 Cr\n0.205060 0.498016 0.578686 Cr\n0.294902 -0.001930 0.015451 Cr\n0.705100 0.001926 0.515450 Cr\n0.662896 0.521496 0.388939 P\n0.337100 0.478506 0.888941 P\n0.162924 0.978500 0.705191 P\n0.837077 0.021496 0.205191 P\n0.989242 0.515286 0.397495 O\n0.010756 0.484717 0.897495 O\n0.447811 0.488380 0.743820 O\n0.552188 0.511617 0.243816 O\n0.530669 0.728141 0.447912 O\n0.469333 0.271862 0.947921 O\n0.030712 0.771825 0.646257 O\n0.052173 0.988484 0.850301 O\n-0.020882 0.830759 0.131080 O\n0.020873 0.169239 0.631076 O\n0.489272 0.984702 0.696653 O\n0.510732 0.015292 0.196652 O\n0.520841 0.330718 0.463002 O\n0.947829 0.011515 0.350300 O\n0.969289 0.228167 0.146251 O\n0.479152 0.669285 0.962999 O\n",
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{
"id": "jvasp-112215",
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"structure_string": "Cd1 H20 C12 O4\n1.0\n3.784041 0.319975 0.219789\n1.719777 4.491322 0.240225\n0.485995 0.116446 17.607443\nCd H C O\n1 20 12 4\ndirect\n0.618679 0.013553 0.151592 Cd\n0.065778 0.778514 0.491713 H\n0.359768 0.305879 0.411267 H\n0.303660 0.212004 0.954601 H\n0.755232 0.181240 0.835170 H\n0.170265 0.248747 0.811438 H\n0.623408 0.222809 0.694046 H\n0.038187 0.290777 0.670205 H\n0.491127 0.264389 0.552810 H\n0.906112 0.332203 0.529070 H\n0.905543 0.126069 0.974531 H\n0.775154 0.372382 0.387817 H\n0.461614 0.655027 0.915464 H\n-0.122947 0.721348 0.891901 H\n0.329844 0.695360 0.774212 H\n0.744882 0.763049 0.750409 H\n0.197401 0.736650 0.633020 H\n0.612074 0.804806 0.609219 H\n0.933306 0.815259 0.348520 H\n0.331506 0.901114 0.328648 H\n0.480692 0.846279 0.468080 H\n0.907793 0.473429 0.042722 C\n-0.016461 0.321003 0.966522 C\n0.778434 0.537335 0.900453 C\n0.852847 0.366427 0.826240 C\n0.647191 0.577959 0.759380 C\n0.720830 0.408050 0.685045 C\n0.458251 0.489978 0.402756 C\n0.588718 0.449539 0.543861 C\n0.383266 0.660978 0.476973 C\n0.253458 0.706204 0.336648 C\n0.329455 0.553682 0.260457 C\n0.514783 0.619483 0.618200 C\n0.980471 0.302574 0.104099 O\n0.256914 0.724474 0.199069 O\n0.458203 0.261873 0.260684 O\n0.779068 0.765230 0.042507 O\n",
"nsites": 37,
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],
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"formula_full": "Cd1 H20 C12 O4",
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},
{
"id": "jvasp-111359",
"created_at": "2022-09-04T14:38:48.242405Z",
"updated_at": "2022-09-04T14:38:48.242430Z",
"structure_string": "La1 Pr1 Co4 P4\n1.0\n3.787508 0.000000 0.000000\n0.000000 3.787508 0.000000\n-0.000000 -0.000000 11.083870\nLa Pr Co P\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pr\n0.500000 0.000000 0.246821 Co\n-0.000000 0.500000 0.753179 Co\n-0.000000 0.500000 0.246821 Co\n0.500000 0.000000 0.753179 Co\n0.500000 0.500000 0.141825 P\n0.000000 0.000000 0.648565 P\n0.000000 0.000000 0.351435 P\n0.500000 0.500000 0.858175 P\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.06289287659260837,
"volume": 159.00051868791883,
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},
{
"id": "jvasp-111924",
"created_at": "2022-09-04T14:38:41.411854Z",
"updated_at": "2022-09-04T14:38:41.411879Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.904391 0.000143 -0.000081\n-0.000378 8.244437 0.000067\n0.000027 -0.000030 5.904419\nLi Ti Co O\n4 4 4 16\ndirect\n0.227047 -0.000001 0.000000 Li\n0.772950 0.500002 -0.000000 Li\n0.000001 0.249999 0.227051 Li\n-0.000000 0.750001 0.772952 Li\n0.500000 0.249998 0.223309 Ti\n0.223310 -0.000002 0.500002 Ti\n0.776691 0.500005 0.500001 Ti\n0.499999 0.750000 0.776688 Ti\n0.744114 0.875000 0.255883 Co\n0.255884 0.625000 0.255881 Co\n0.744121 0.125000 0.744118 Co\n0.255881 0.375001 0.744118 Co\n0.737064 0.737915 0.513279 O\n0.262936 0.762085 0.513275 O\n0.737066 0.262084 0.486723 O\n0.262937 0.237916 0.486724 O\n0.513277 0.487916 0.262935 O\n0.486722 0.012083 0.262936 O\n0.736549 0.754898 0.989537 O\n0.736548 0.245105 0.010468 O\n0.989534 0.495104 0.736550 O\n0.010468 0.004898 0.736546 O\n0.989532 0.504896 0.263454 O\n0.010466 0.995104 0.263451 O\n0.513276 0.512085 0.737064 O\n0.263449 0.254895 0.010468 O\n0.263454 0.745103 0.989534 O\n0.486725 0.987917 0.737065 O\n",
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"formula_full": "Li4 Ti4 Co4 O16",
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{
"id": "jvasp-117087",
"created_at": "2022-09-04T14:38:48.506680Z",
"updated_at": "2022-09-04T14:38:48.506706Z",
"structure_string": "Li4 Fe6 Co2 O16\n1.0\n5.571043 0.000000 0.000000\n-2.785522 4.824664 0.000000\n-0.000000 -0.000000 9.204304\nLi Fe Co O\n4 6 2 16\ndirect\n0.333333 0.666666 0.893238 Li\n0.000000 0.000000 0.996024 Li\n0.000000 0.000000 0.496024 Li\n0.666666 0.333333 0.393238 Li\n0.825930 0.651859 0.712189 Fe\n0.348140 0.174070 0.712189 Fe\n0.825930 0.174070 0.712189 Fe\n0.174070 0.348140 0.212189 Fe\n0.174070 0.825929 0.212189 Fe\n0.651860 0.825929 0.212189 Fe\n0.333333 0.666666 0.487432 Co\n0.666666 0.333333 0.987432 Co\n0.332229 0.166115 0.102764 O\n0.833885 0.667770 0.102764 O\n0.666666 0.333333 0.597236 O\n0.519721 0.039444 0.842747 O\n0.519721 0.480278 0.842747 O\n0.667770 0.833885 0.602763 O\n0.480278 0.519721 0.342747 O\n0.039444 0.519721 0.342747 O\n0.166115 0.332229 0.602763 O\n0.000000 0.000000 0.806607 O\n0.000000 0.000000 0.306607 O\n0.333333 0.666666 0.097236 O\n0.960556 0.480278 0.842747 O\n0.166115 0.833885 0.602763 O\n0.480278 0.960555 0.342747 O\n0.833885 0.166115 0.102764 O\n",
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],
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"formula_full": "Li4 Fe6 Co2 O16",
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{
"id": "jvasp-112626",
"created_at": "2022-09-04T14:38:41.435469Z",
"updated_at": "2022-09-04T14:38:41.435503Z",
"structure_string": "Tb1 Ti1 Fe11 C1\n1.0\n4.445042 -0.000000 -1.796177\n2.236196 5.973498 -0.864247\n0.015514 0.005178 6.436607\nTb Ti Fe C\n1 1 11 1\ndirect\n0.007660 0.992341 0.007659 Tb\n0.631358 0.368642 0.631358 Ti\n0.725758 0.774243 0.225757 Fe\n0.276139 0.223861 0.776139 Fe\n0.497916 0.781091 0.776923 Fe\n0.497917 0.223077 0.218909 Fe\n0.501395 0.997286 0.500271 Fe\n0.001590 0.997286 0.500271 Fe\n0.501395 0.499729 0.002714 Fe\n0.001590 0.499729 0.002714 Fe\n0.355247 0.644754 0.355246 Fe\n0.000379 0.357500 0.358259 Fe\n0.000379 0.641741 0.642500 Fe\n0.501277 0.998723 0.001276 C\n",
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"formula_full": "Tb1 Ti1 Fe11 C1",
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{
"id": "jvasp-113773",
"created_at": "2022-09-04T14:38:46.219492Z",
"updated_at": "2022-09-04T14:38:46.219512Z",
"structure_string": "U1 Si2 Ru1 Rh1\n1.0\n3.825365 -0.005950 -4.238848\n-0.569950 3.782672 -4.238848\n0.005128 0.005950 5.709749\nU Si Ru Rh\n1 2 1 1\ndirect\n0.000000 0.000000 0.000000 U\n0.622158 0.622158 -0.000001 Si\n0.377841 0.377841 -0.000001 Si\n0.749999 0.250000 0.499999 Ru\n0.250000 0.750000 0.499999 Rh\n",
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"spacegroup": 119
},
{
"id": "jvasp-112983",
"created_at": "2022-09-04T14:38:46.217241Z",
"updated_at": "2022-09-04T14:38:46.217268Z",
"structure_string": "Mg4 B2 P4 O20\n1.0\n6.449753 0.026968 0.683877\n0.888793 6.388278 0.683877\n-0.043789 -0.038280 8.252881\nMg B P O\n4 2 4 20\ndirect\n0.918608 0.765144 0.331907 Mg\n0.539294 0.136044 0.343452 Mg\n0.234856 0.081391 0.668093 Mg\n0.863956 0.460706 0.656548 Mg\n0.725030 0.727545 0.976153 B\n0.272455 0.274969 0.023848 B\n0.323962 0.540751 0.741650 P\n0.459248 0.676038 0.258350 P\n0.025456 0.245944 0.322684 P\n0.754055 0.974545 0.677317 P\n0.460489 0.185314 0.097786 O\n0.301292 0.478278 0.931573 O\n0.521722 0.698708 0.068428 O\n0.183427 0.410960 0.666734 O\n0.258229 0.773933 0.711208 O\n0.515795 0.446747 0.320735 O\n0.814685 0.539511 0.902214 O\n0.249559 0.117536 0.919892 O\n0.882464 0.750442 0.080109 O\n0.857269 0.780392 0.589646 O\n0.090673 0.318868 0.141004 O\n0.681131 0.909328 0.858996 O\n0.923488 0.446646 0.402401 O\n0.907442 0.133423 0.679897 O\n0.219609 0.142730 0.410355 O\n0.866576 0.092558 0.320104 O\n0.589039 0.816574 0.333267 O\n0.553253 0.484205 0.679265 O\n0.553354 0.076511 0.597600 O\n0.226067 0.741770 0.288793 O\n",
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{
"id": "jvasp-113014",
"created_at": "2022-09-04T14:38:46.163100Z",
"updated_at": "2022-09-04T14:38:46.163124Z",
"structure_string": "La3 Hf1 Ga5 O14\n1.0\n8.327163 -0.000000 0.000000\n-4.163581 7.211535 0.000000\n-0.000000 -0.000000 5.193244\nLa Hf Ga O\n3 1 5 14\ndirect\n0.573531 0.000000 -0.000000 La\n-0.000000 0.573531 -0.000000 La\n0.426469 0.426469 -0.000000 La\n0.000000 0.000000 0.000000 Hf\n0.333333 0.666666 0.530544 Ga\n0.666666 0.333333 0.469455 Ga\n0.245285 0.000000 0.500000 Ga\n-0.000000 0.245285 0.500000 Ga\n0.754715 0.754715 0.500000 Ga\n0.687729 0.541650 0.299479 O\n0.146079 0.458349 0.700520 O\n0.853920 0.312270 0.299479 O\n0.458349 0.146079 0.299479 O\n0.666666 0.333333 0.820618 O\n0.333333 0.666666 0.179381 O\n0.227671 0.146980 0.757853 O\n0.919308 0.772328 0.757853 O\n0.080692 0.853020 0.242146 O\n0.312270 0.853920 0.700520 O\n0.772328 0.919308 0.242146 O\n0.146980 0.227671 0.242146 O\n0.853020 0.080692 0.757853 O\n0.541650 0.687729 0.700520 O\n",
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"formula_full": "La3 Hf1 Ga5 O14",
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"spacegroup": 150
},
{
"id": "jvasp-112092",
"created_at": "2022-09-04T14:38:41.459658Z",
"updated_at": "2022-09-04T14:38:41.459686Z",
"structure_string": "H8 C10 S2 O4\n1.0\n5.568839 -0.126971 -0.590730\n-2.333265 5.970777 -2.133712\n-0.103980 -0.020082 7.792791\nH C S O\n8 10 2 4\ndirect\n0.885622 0.992136 0.888123 H\n0.885837 0.992034 0.388142 H\n0.334009 0.053402 0.395198 H\n0.333859 0.053376 0.895213 H\n0.794951 0.381953 0.593759 H\n0.794847 0.381855 0.093776 H\n0.617578 0.969851 0.715672 H\n0.617664 0.969731 0.215793 H\n0.823344 0.993480 0.249749 C\n0.823242 0.993570 0.749703 C\n0.222404 0.311578 0.844341 C\n0.222426 0.311555 0.344351 C\n0.650656 0.615095 0.028477 C\n0.635773 0.407469 0.022273 C\n0.635836 0.407530 0.522267 C\n0.388204 0.230755 0.915302 C\n0.388291 0.230777 0.415295 C\n0.650637 0.615145 0.528495 C\n0.357842 0.602607 0.404375 S\n0.357909 0.602622 0.904351 S\n0.968931 0.201820 0.239433 O\n0.864779 0.815124 0.610331 O\n0.864828 0.815055 0.110309 O\n0.968919 0.201890 0.739397 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 256.14271740288916,
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{
"id": "jvasp-57615",
"created_at": "2022-09-04T14:38:35.823297Z",
"updated_at": "2022-09-04T14:38:35.823362Z",
"structure_string": "Pr6 Si4 S16 Br2\n1.0\n7.777897 0.000000 0.000000\n-3.888949 7.814623 -1.051381\n0.000000 -0.031972 10.984527\nPr Si S Br\n6 4 16 2\ndirect\n0.925420 0.610144 0.316590 Pr\n0.315276 0.389855 0.183410 Pr\n0.612510 0.000000 0.250000 Pr\n0.684724 0.610145 0.816590 Pr\n0.074580 0.389856 0.683411 Pr\n0.387490 0.000000 0.750000 Pr\n0.306059 0.680701 0.971729 Si\n0.693940 0.319299 0.028271 Si\n0.625358 0.319299 0.528272 Si\n0.374642 0.680701 0.471729 Si\n0.408065 0.131225 0.044589 S\n0.287346 0.431784 0.915365 S\n0.855562 0.568216 0.584635 S\n0.448054 0.704377 0.661755 S\n0.894275 0.291304 0.143619 S\n0.712654 0.568216 0.084635 S\n0.551946 0.295623 0.338245 S\n0.105725 0.708696 0.856381 S\n0.256322 0.704377 0.161755 S\n0.743678 0.295623 0.838245 S\n0.723159 0.131225 0.544590 S\n0.602971 0.708696 0.356381 S\n0.397029 0.291304 0.643619 S\n0.144438 0.431784 0.415365 S\n0.591935 0.868775 0.955411 S\n0.276841 0.868775 0.455411 S\n0.008944 0.000000 0.250000 Br\n0.991057 0.000000 0.750000 Br\n",
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"formula_full": "Pr6 Si4 S16 Br2",
"formula_reduced": "Pr3Si2S8Br",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.216390775357143,
"spacegroup": 15
},
{
"id": "jvasp-111236",
"created_at": "2022-09-04T14:38:48.499205Z",
"updated_at": "2022-09-04T14:38:48.499228Z",
"structure_string": "Rb2 Li1 Ga1 F6\n1.0\n5.015136 -0.000000 2.895490\n1.671712 4.728315 2.895490\n-0.000000 -0.000000 5.790980\nRb Li Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750001 0.750000 Rb\n0.500000 0.500001 0.500000 Li\n0.000000 0.000000 0.000000 Ga\n0.236885 0.236885 0.763115 F\n0.236884 0.763116 0.763115 F\n0.763116 0.763116 0.236884 F\n0.236884 0.763116 0.236884 F\n0.763116 0.236885 0.763115 F\n0.763116 0.236885 0.236884 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Ga",
"F"
],
"chemical_system": "F-Ga-Li-Rb",
"density": 4.372444952676534,
"density_atomic": 0.07282136558339279,
"volume": 137.32233555203393,
"volume_molar": 8.269744341863007,
"formula_full": "Rb2 Li1 Ga1 F6",
"formula_reduced": "Rb2LiGaF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}