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{
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"results": [
{
"id": "jvasp-60915",
"created_at": "2022-09-04T14:35:57.492777Z",
"updated_at": "2022-09-04T14:35:57.492793Z",
"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.304910 8.728761 -0.016549\n-4.304910 8.728761 -0.016549\n0.000000 0.899591 4.396837\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.075858 0.610900 0.145538 Ca\n0.389100 0.924142 0.854462 Ca\n0.924142 0.389100 0.854462 Ca\n0.610900 0.075858 0.145538 Ca\n0.000000 0.000000 0.000000 Mg\n0.228260 0.771740 0.500000 B\n0.771740 0.228260 0.500000 B\n0.901144 0.901144 0.614286 B\n0.098856 0.098856 0.385714 B\n0.218387 0.218387 0.318633 H\n0.781613 0.781613 0.681367 H\n0.593853 0.389748 0.211220 H\n0.610252 0.406147 0.788781 H\n0.406147 0.610252 0.788781 H\n0.389748 0.593853 0.211220 H\n0.309545 0.309545 0.746030 C\n0.690455 0.690455 0.253971 C\n0.179788 0.179788 0.186611 O\n0.820212 0.820212 0.813390 O\n0.418795 0.154909 0.649318 O\n0.845091 0.581204 0.350682 O\n0.581204 0.845091 0.350682 O\n0.154909 0.418795 0.649318 O\n0.628315 0.280548 0.326627 O\n0.719452 0.371685 0.673373 O\n0.897827 0.897827 0.303974 O\n0.280548 0.628315 0.326627 O\n0.805816 0.080806 0.718310 O\n0.919194 0.194183 0.281690 O\n0.194183 0.919194 0.281690 O\n0.080806 0.805816 0.718310 O\n0.102173 0.102173 0.696026 O\n0.647933 0.647933 0.048305 O\n0.371685 0.719452 0.673373 O\n0.352067 0.352067 0.951695 O\n",
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{
"id": "jvasp-107887",
"created_at": "2022-09-04T14:35:57.491519Z",
"updated_at": "2022-09-04T14:35:57.491546Z",
"structure_string": "Ac2 Ag1 Pb1\n1.0\n4.964980 -0.000000 2.866533\n1.654993 4.681028 2.866533\n-0.000000 -0.000000 5.733065\nAc Ag Pb\n2 1 1\ndirect\n0.749999 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pb\n",
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"density": 9.584475324745839,
"density_atomic": 0.030020255439667187,
"volume": 133.2433698986655,
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"formula_full": "Ac2 Ag1 Pb1",
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"spacegroup": 225
},
{
"id": "jvasp-64057",
"created_at": "2022-09-04T14:35:57.491096Z",
"updated_at": "2022-09-04T14:35:57.491120Z",
"structure_string": "Ba4 Fe1 Sn1\n1.0\n-0.000000 4.907222 4.907222\n4.907222 0.000000 4.907222\n4.907222 4.907222 -0.000000\nBa Fe Sn\n4 1 1\ndirect\n0.124610 0.625130 0.625130 Ba\n0.625130 0.625130 0.625130 Ba\n0.625130 0.124610 0.625130 Ba\n0.625130 0.625130 0.124610 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 6,
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"formula_full": "Ba4 Fe1 Sn1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-91877",
"created_at": "2022-09-04T14:35:57.488990Z",
"updated_at": "2022-09-04T14:35:57.489009Z",
"structure_string": "Ca1 Mg7\n1.0\n6.650862 -0.000000 -0.000000\n-3.325432 5.759815 -0.000000\n-0.000000 0.000000 5.215014\nCa Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Ca\n0.173510 0.836755 0.250000 Mg\n0.663246 0.326491 0.250000 Mg\n0.663246 0.836755 0.250000 Mg\n0.337817 0.162183 0.749999 Mg\n0.337817 0.675635 0.749999 Mg\n0.824365 0.162183 0.749999 Mg\n0.833333 0.666668 0.749999 Mg\n",
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"volume": 199.77537282369988,
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"formula_full": "Ca1 Mg7",
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"spacegroup": 187
},
{
"id": "jvasp-95414",
"created_at": "2022-09-04T14:35:57.484575Z",
"updated_at": "2022-09-04T14:35:57.484584Z",
"structure_string": "Ca4 V8 O16\n1.0\n2.976161 -0.000000 0.000000\n0.000000 9.270674 0.000000\n0.000000 0.000000 10.767541\nCa V O\n4 8 16\ndirect\n0.250000 0.242060 0.345147 Ca\n0.250000 0.742060 0.154853 Ca\n0.750000 0.257940 0.845147 Ca\n0.750000 0.757940 0.654853 Ca\n0.250000 0.583438 0.894667 V\n0.750000 0.416562 0.105333 V\n0.750000 0.936403 0.886485 V\n0.750000 0.916562 0.394667 V\n0.250000 0.563596 0.386485 V\n0.750000 0.436404 0.613515 V\n0.250000 0.063596 0.113515 V\n0.250000 0.083438 0.605333 V\n0.750000 0.523747 0.783385 O\n0.250000 0.083038 0.926906 O\n0.750000 0.916961 0.073094 O\n0.250000 0.976252 0.283385 O\n0.750000 0.023747 0.716615 O\n0.250000 0.476253 0.216615 O\n0.250000 0.883205 0.523566 O\n0.250000 0.293224 0.664503 O\n0.250000 0.383205 0.976434 O\n0.750000 0.616795 0.023566 O\n0.250000 0.793224 0.835497 O\n0.750000 0.206776 0.164503 O\n0.750000 0.416962 0.426906 O\n0.750000 0.706776 0.335497 O\n0.750000 0.116795 0.476434 O\n0.250000 0.583038 0.573094 O\n",
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],
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"density_atomic": 0.09424835229554802,
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"formula_full": "Ca4 V8 O16",
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"spacegroup": 62
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{
"id": "jvasp-98644",
"created_at": "2022-09-04T14:35:57.481754Z",
"updated_at": "2022-09-04T14:35:57.481781Z",
"structure_string": "Li12 P12 H12 O42\n1.0\n7.901822 4.562119 4.118941\n-7.901822 4.562119 4.118941\n-0.000000 -9.124238 4.118941\nLi P H O\n12 12 12 42\ndirect\n0.813165 0.186834 0.500000 Li\n0.761098 0.209354 0.761098 Li\n0.761098 0.761098 0.209354 Li\n0.209354 0.761098 0.761098 Li\n0.238902 0.238902 0.790646 Li\n0.790646 0.238902 0.238902 Li\n0.238902 0.790646 0.238902 Li\n0.500000 0.186834 0.813165 Li\n0.813165 0.500000 0.186834 Li\n0.500000 0.813165 0.186834 Li\n0.186834 0.500000 0.813165 Li\n0.186834 0.813165 0.500000 Li\n0.511506 0.698514 0.885113 P\n0.511506 0.885113 0.698514 P\n0.698514 0.511506 0.885113 P\n0.885113 0.698514 0.511506 P\n0.698514 0.885113 0.511506 P\n0.885113 0.511506 0.698514 P\n0.301486 0.114887 0.488494 P\n0.301486 0.488494 0.114887 P\n0.114887 0.301486 0.488494 P\n0.488494 0.301486 0.114887 P\n0.114887 0.488494 0.301486 P\n0.488494 0.114887 0.301486 P\n0.929831 0.028475 0.285528 H\n0.929831 0.285528 0.028475 H\n0.028475 0.929831 0.285528 H\n0.285528 0.028475 0.929831 H\n0.028475 0.285528 0.929831 H\n0.285528 0.929831 0.028475 H\n0.714472 0.971525 0.070169 H\n0.971525 0.070169 0.714472 H\n0.971525 0.714472 0.070169 H\n0.070169 0.971525 0.714472 H\n0.714472 0.070169 0.971525 H\n0.070169 0.714472 0.971525 H\n0.349703 0.657661 0.838203 O\n0.657661 0.838203 0.349703 O\n0.166647 0.448651 0.448651 O\n0.448651 0.448651 0.166647 O\n0.448651 0.166647 0.448651 O\n0.833353 0.551349 0.551349 O\n0.551349 0.551349 0.833353 O\n0.551349 0.833353 0.551349 O\n0.577123 0.789749 0.789749 O\n0.789749 0.577123 0.789749 O\n0.422877 0.210250 0.210250 O\n0.210250 0.210250 0.422877 O\n0.210250 0.422877 0.210250 O\n0.747996 0.073351 0.073351 O\n0.073351 0.073351 0.747996 O\n0.073351 0.747996 0.073351 O\n0.252003 0.926649 0.926649 O\n0.838203 0.349703 0.657661 O\n0.789749 0.789749 0.577123 O\n0.349703 0.838203 0.657661 O\n0.219470 0.956405 0.402657 O\n0.838203 0.657661 0.349703 O\n0.956405 0.402657 0.219470 O\n0.402656 0.219470 0.956405 O\n0.926649 0.926649 0.252003 O\n0.956405 0.219470 0.402657 O\n0.219470 0.402656 0.956405 O\n0.402657 0.956405 0.219470 O\n0.043595 0.597343 0.780530 O\n0.597343 0.780530 0.043594 O\n0.657661 0.349703 0.838203 O\n0.780530 0.043595 0.597343 O\n0.780530 0.597343 0.043594 O\n0.597343 0.043595 0.780530 O\n0.161797 0.342339 0.650297 O\n0.342339 0.650297 0.161797 O\n0.650297 0.161797 0.342339 O\n0.161797 0.650297 0.342339 O\n0.650297 0.342339 0.161797 O\n0.342339 0.161797 0.650297 O\n0.043595 0.780530 0.597343 O\n0.926649 0.252003 0.926649 O\n",
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],
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"density_atomic": 0.08755156819742106,
"volume": 890.9035167036287,
"volume_molar": 6.878392796369568,
"formula_full": "Li12 P12 H12 O42",
"formula_reduced": "Li2P2H2O7",
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{
"id": "jvasp-18444",
"created_at": "2022-09-04T14:35:57.478487Z",
"updated_at": "2022-09-04T14:35:57.478524Z",
"structure_string": "Te4 Au2 Cl2\n1.0\n4.091898 0.000000 0.000000\n-2.045949 6.111434 -0.000000\n0.000000 0.000000 8.786088\nTe Au Cl\n4 2 2\ndirect\n0.610257 0.220516 0.951938 Te\n0.389742 0.779484 0.048062 Te\n0.389742 0.779484 0.451938 Te\n0.610257 0.220516 0.548062 Te\n0.910105 0.820209 0.250000 Au\n0.089895 0.179790 0.750000 Au\n0.165153 0.330305 0.250000 Cl\n0.834847 0.669694 0.750000 Cl\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.370496516230265,
"density_atomic": 0.036410489101734306,
"volume": 219.71690568745873,
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{
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"created_at": "2022-09-04T14:35:57.474097Z",
"updated_at": "2022-09-04T14:35:57.474124Z",
"structure_string": "Ba1 Ga1 Br2\n1.0\n4.164846 -0.000000 0.000000\n-0.000000 4.165651 0.000000\n0.000000 0.000000 7.228789\nBa Ga Br\n1 1 2\ndirect\n0.500001 0.500000 0.500000 Ba\n0.500001 0.500000 0.000000 Ga\n0.000000 0.000000 0.741592 Br\n0.000000 0.000000 0.258408 Br\n",
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{
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"updated_at": "2022-09-04T14:35:57.473255Z",
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{
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"created_at": "2022-09-04T14:35:57.472538Z",
"updated_at": "2022-09-04T14:35:57.472566Z",
"structure_string": "Li4 Mn1 P2 O8\n1.0\n4.990907 0.046093 0.000687\n-0.780532 5.089123 0.089488\n-0.472759 -0.544343 6.114007\nLi Mn P O\n4 1 2 8\ndirect\n0.152854 0.295475 0.513356 Li\n0.354398 0.617664 0.208847 Li\n0.645603 0.382335 0.791154 Li\n0.847147 0.704524 0.486645 Li\n0.000000 0.000000 0.000000 Mn\n0.367598 0.820720 0.728708 P\n0.632403 0.179280 0.271294 P\n0.226784 0.690954 0.921398 O\n0.238869 0.677271 0.509694 O\n0.323823 0.201236 0.246278 O\n0.306064 0.110018 0.742102 O\n0.693937 0.889982 0.257899 O\n0.676178 0.798763 0.753723 O\n0.761132 0.322728 0.490308 O\n0.773217 0.309046 0.078604 O\n",
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"formula_full": "Li4 Mn1 P2 O8",
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{
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"created_at": "2022-09-04T14:35:57.467849Z",
"updated_at": "2022-09-04T14:35:57.467877Z",
"structure_string": "Sr1 Cu1 O3\n1.0\n3.872149 0.000000 -0.000000\n-0.000000 3.872149 -0.000000\n0.000000 -0.000000 3.872149\nSr Cu O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
"id": "jvasp-65271",
"created_at": "2022-09-04T14:35:57.466323Z",
"updated_at": "2022-09-04T14:35:57.466355Z",
"structure_string": "Hf1 Zr1 Be1\n1.0\n1.611293 -2.790842 0.000000\n1.611293 2.790842 -0.000000\n0.000000 0.000000 6.347112\nHf Zr Be\n1 1 1\ndirect\n0.666666 0.333332 0.298896 Hf\n0.333332 0.666666 0.698951 Zr\n0.000000 -0.000000 0.002153 Be\n",
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}