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{
"id": "jvasp-107632",
"created_at": "2022-09-04T14:36:54.418066Z",
"updated_at": "2022-09-04T14:36:54.418087Z",
"structure_string": "Rb3 Sc1 Cl6\n1.0\n6.729412 -0.000000 3.885228\n2.243137 6.344550 3.885228\n-0.000000 -0.000000 7.770455\nRb Sc Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Rb\n0.000000 0.000000 0.000000 Sc\n0.774508 0.225492 0.225492 Cl\n0.225492 0.225492 0.774509 Cl\n0.225492 0.774508 0.774509 Cl\n0.225492 0.774508 0.225492 Cl\n0.774508 0.225492 0.774509 Cl\n0.774508 0.774508 0.225493 Cl\n",
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{
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"structure_string": "Li4 Si6 Ni2 O16\n1.0\n0.000000 6.394744 0.127334\n8.114064 0.000000 0.000000\n0.000000 -1.927745 -6.431884\nLi Si Ni O\n4 6 2 16\ndirect\n0.832190 0.680617 0.244995 Li\n0.606230 0.182581 0.545872 Li\n0.393770 0.682581 0.454127 Li\n0.167810 0.180617 0.755005 Li\n0.782897 0.322730 0.933467 Si\n0.805314 0.834789 0.671570 Si\n0.576892 0.974017 0.951201 Si\n0.217104 0.822730 0.066533 Si\n0.423109 0.474017 0.048799 Si\n0.194686 0.334789 0.328430 Si\n0.004505 0.014274 0.365634 Ni\n-0.004504 0.514274 0.634366 Ni\n0.758573 0.683655 0.505944 O\n0.611177 0.166682 0.894485 O\n0.247794 0.409695 0.839178 O\n0.578624 0.863887 0.742162 O\n0.798781 0.359492 0.703493 O\n0.878095 0.012455 0.597727 O\n0.241427 0.183656 0.494056 O\n0.320322 0.974424 0.959710 O\n0.201219 0.859492 0.296507 O\n0.421376 0.363887 0.257838 O\n0.752206 0.909695 0.160822 O\n0.388823 0.666682 0.105515 O\n0.679678 0.474425 0.040290 O\n0.008397 0.265548 0.112384 O\n0.121905 0.512454 0.402273 O\n-0.008396 0.765548 0.887615 O\n",
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{
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"updated_at": "2022-09-04T14:36:51.718899Z",
"structure_string": "H12 C20 S2\n1.0\n3.872408 -0.201292 -0.178256\n-2.260916 5.974279 -0.880971\n0.050157 -0.142653 14.647069\nH C S\n12 20 2\ndirect\n0.232606 0.815177 0.004202 H\n0.900558 0.351625 0.403655 H\n0.580335 0.623125 0.692093 H\n0.508815 0.511892 0.353413 H\n0.723383 0.167726 0.096388 H\n0.392808 0.704323 0.496045 H\n0.116093 0.007539 0.146785 H\n0.845689 0.000448 0.969992 H\n0.045694 0.896487 0.808195 H\n0.779940 0.519091 0.530251 H\n0.014470 0.160133 0.260852 H\n0.608894 0.359144 0.239141 H\n0.381743 0.263376 0.705553 C\n0.812561 0.166683 0.393266 C\n0.026453 0.822755 0.137277 C\n0.543512 0.450219 0.661650 C\n0.879104 0.056362 0.311686 C\n0.094408 0.713143 0.055592 C\n0.648259 0.393180 0.573738 C\n0.636299 0.044915 0.462556 C\n0.848728 0.701735 0.206661 C\n0.568296 0.162013 0.547670 C\n0.811628 0.352691 0.106819 C\n0.988458 0.474524 0.037600 C\n0.530534 0.806309 0.444596 C\n0.744800 0.462968 0.188370 C\n0.598216 0.696655 0.362883 C\n0.243713 0.256178 0.794678 C\n0.056800 0.357478 0.952522 C\n0.082160 0.069349 0.838601 C\n0.977208 0.126352 0.926490 C\n0.775478 0.817622 0.293439 C\n0.265020 0.504564 0.864956 S\n0.360004 0.014936 0.635231 S\n",
"nsites": 34,
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],
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{
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"created_at": "2022-09-04T14:37:30.589471Z",
"updated_at": "2022-09-04T14:37:30.589504Z",
"structure_string": "Cd2 In2 Ga2 S8\n1.0\n3.897464 0.000000 -0.000000\n-1.948732 3.375303 -0.000000\n-0.000000 -0.000000 25.214967\nCd In Ga S\n2 2 2 8\ndirect\n0.000000 -0.000000 0.242096 Cd\n0.000000 -0.000000 0.757904 Cd\n0.666666 0.333333 0.394228 In\n0.333333 0.666666 0.605772 In\n0.666666 0.333333 0.902262 Ga\n0.333333 0.666666 0.097738 Ga\n0.666666 0.333333 0.559786 S\n0.333333 0.666666 0.700943 S\n0.666666 0.333333 0.060798 S\n0.333333 0.666666 0.440214 S\n0.666666 0.333333 0.814546 S\n0.666666 0.333333 0.299057 S\n0.333333 0.666666 0.185454 S\n0.333333 0.666666 0.939202 S\n",
"nsites": 14,
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"elements": [
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"density": 4.257271265925651,
"density_atomic": 0.04220605434004049,
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{
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"created_at": "2022-09-04T14:38:30.681026Z",
"updated_at": "2022-09-04T14:38:30.681057Z",
"structure_string": "Ag8 Hg4 O8\n1.0\n6.270466 0.000000 0.000000\n0.000000 6.270466 0.000000\n0.000000 0.000000 8.435795\nAg Hg O\n8 4 8\ndirect\n0.499453 0.745473 0.628401 Ag\n0.999453 0.754528 0.621598 Ag\n0.245473 0.000547 0.878401 Ag\n0.754528 0.999453 0.378401 Ag\n0.254527 0.500547 0.871598 Ag\n0.000547 0.245473 0.121599 Ag\n0.500547 0.254527 0.128401 Ag\n0.745473 0.499453 0.371598 Ag\n0.789642 0.789642 0.000000 Hg\n0.710359 0.289642 0.750000 Hg\n0.289642 0.710359 0.250000 Hg\n0.210359 0.210359 0.500000 Hg\n0.249536 0.623154 0.486221 O\n0.750465 0.376846 0.986220 O\n0.623154 0.249536 0.513779 O\n0.123154 0.250464 0.736221 O\n0.749536 0.876847 0.763779 O\n0.376846 0.750465 0.013779 O\n0.876847 0.749536 0.236221 O\n0.250464 0.123154 0.263779 O\n",
"nsites": 20,
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],
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"density": 8.977937705987896,
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"formula_full": "Ag8 Hg4 O8",
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"spacegroup": 96
},
{
"id": "jvasp-40686",
"created_at": "2022-09-04T14:38:00.856572Z",
"updated_at": "2022-09-04T14:38:00.856603Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.966677 0.000000 0.000000\n0.000000 6.057352 0.000000\n0.000000 0.000000 11.024893\nLi Fe Si O\n4 4 4 16\ndirect\n0.755735 0.991102 0.167958 Li\n0.255734 0.491102 0.332042 Li\n0.755735 0.508897 0.667958 Li\n0.255734 0.008898 0.832042 Li\n0.255822 0.740829 0.082699 Fe\n0.755822 0.240830 0.417301 Fe\n0.255822 0.759170 0.582699 Fe\n0.755822 0.259170 0.917301 Fe\n0.751305 0.757666 0.913733 Si\n0.251304 0.257666 0.586266 Si\n0.751305 0.742333 0.413733 Si\n0.251304 0.242334 0.086266 Si\n0.832696 0.531787 0.838931 O\n0.858774 0.984406 0.845369 O\n0.358773 0.484406 0.654630 O\n0.332696 0.031787 0.661068 O\n0.920611 0.269797 0.571102 O\n0.882702 0.745962 0.552181 O\n0.382702 0.254038 0.447818 O\n0.920611 0.230202 0.071102 O\n0.832696 0.968212 0.338931 O\n0.858774 0.515594 0.345370 O\n0.358773 0.015594 0.154630 O\n0.332696 0.468213 0.161069 O\n0.420611 0.769797 0.928897 O\n0.882702 0.754037 0.052182 O\n0.420611 0.730202 0.428898 O\n0.382702 0.245962 0.947818 O\n",
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"formula_full": "Li4 Fe4 Si4 O16",
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},
{
"id": "jvasp-32962",
"created_at": "2022-09-04T14:37:13.503726Z",
"updated_at": "2022-09-04T14:37:13.503747Z",
"structure_string": "Mn2 C8 N2 O10\n1.0\n6.536732 -0.000000 0.000000\n-3.268366 5.481238 -1.718427\n0.000000 -0.002788 9.257434\nMn C N O\n2 8 2 10\ndirect\n0.124387 -0.000000 0.750000 Mn\n0.875613 -0.000000 0.250000 Mn\n0.290687 0.272318 0.683051 C\n0.639368 0.835477 0.085603 C\n0.803891 0.164523 0.414396 C\n0.360631 0.164523 0.914396 C\n0.018369 0.727682 0.816948 C\n0.981630 0.272318 0.183051 C\n0.709312 0.727682 0.316948 C\n0.196108 0.835477 0.585603 C\n0.865363 -0.000000 0.750000 N\n0.134637 -0.000000 0.250000 N\n0.314397 -0.000000 0.250000 O\n0.235785 0.729672 0.479354 O\n0.043578 0.440687 0.141272 O\n0.956421 0.559313 0.858727 O\n0.506114 0.270328 0.020646 O\n0.397108 0.440687 0.641272 O\n0.602891 0.559313 0.358728 O\n0.493885 0.729672 0.979354 O\n0.685603 -0.000000 0.750000 O\n0.764214 0.270328 0.520645 O\n",
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],
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"formula_full": "Mn2 C8 N2 O10",
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"formula_anonymous": "ABC4D5",
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"spacegroup": 15
},
{
"id": "jvasp-101511",
"created_at": "2022-09-04T14:36:40.443213Z",
"updated_at": "2022-09-04T14:36:40.443234Z",
"structure_string": "Rb2 In1 Ag1 Br6\n1.0\n6.728498 0.000000 3.884700\n2.242833 6.343689 3.884700\n0.000000 0.000000 7.769400\nRb In Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.753433 0.246568 0.246567 Br\n0.246567 0.246568 0.753433 Br\n0.246567 0.753433 0.753433 Br\n0.246567 0.753433 0.246567 Br\n0.753433 0.246568 0.753432 Br\n0.753432 0.753433 0.246567 Br\n",
"nsites": 10,
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"volume": 331.62517518142846,
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"formula_full": "Rb2 In1 Ag1 Br6",
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{
"id": "jvasp-21233",
"created_at": "2022-09-04T14:37:07.567134Z",
"updated_at": "2022-09-04T14:37:07.567169Z",
"structure_string": "Sr8 Pt2 O12\n1.0\n6.921696 0.008807 -0.014179\n-0.014227 6.921688 -0.014179\n0.008778 0.008807 6.921706\nSr Pt O\n8 2 12\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750001 0.750000 Sr\n0.617677 0.882324 0.250000 Sr\n0.250000 0.617678 0.882323 Sr\n0.882323 0.250001 0.617677 Sr\n0.382323 0.117678 0.750000 Sr\n0.750000 0.382323 0.117677 Sr\n0.117677 0.750000 0.382323 Sr\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500001 0.500000 Pt\n0.072908 0.286851 0.941863 O\n0.786851 0.572909 0.441862 O\n0.558138 0.213149 0.427092 O\n0.427092 0.558138 0.213149 O\n0.213149 0.427092 0.558138 O\n0.713150 0.058138 0.927092 O\n0.927092 0.713150 0.058138 O\n0.058137 0.927092 0.713149 O\n0.441862 0.786852 0.572908 O\n0.572908 0.441863 0.786851 O\n0.941863 0.072909 0.286851 O\n0.286851 0.941863 0.072908 O\n",
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{
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"updated_at": "2022-09-04T14:38:05.092699Z",
"structure_string": "Ac6 Th2\n1.0\n3.888801 -6.735599 0.000000\n3.888801 6.735599 -0.000000\n0.000000 0.000000 6.329617\nAc Th\n6 2\ndirect\n0.659340 0.829671 0.250000 Ac\n0.170329 0.829671 0.250000 Ac\n0.170329 0.340659 0.250000 Ac\n0.340659 0.170329 0.750000 Ac\n0.829671 0.170329 0.750000 Ac\n0.829671 0.659340 0.750000 Ac\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n",
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},
{
"id": "jvasp-24262",
"created_at": "2022-09-04T14:38:02.596555Z",
"updated_at": "2022-09-04T14:38:02.596574Z",
"structure_string": "Cd2 In4 S8\n1.0\n6.728180 0.000000 3.884517\n2.242726 6.343390 3.884517\n-0.000000 -0.000000 7.769034\nCd In S\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Cd\n0.875001 0.875000 0.875000 Cd\n0.500000 0.500000 0.000000 In\n0.500000 -0.000000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.740597 0.740596 0.278212 S\n0.278212 0.740596 0.740596 S\n0.740597 0.740596 0.740596 S\n0.259404 0.721788 0.259404 S\n0.740597 0.278212 0.740596 S\n0.721788 0.259404 0.259404 S\n0.259404 0.259404 0.259404 S\n0.259404 0.259404 0.721788 S\n",
"nsites": 14,
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"volume": 331.5782514358947,
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"formula_full": "Cd2 In4 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-60699",
"created_at": "2022-09-04T14:37:06.734077Z",
"updated_at": "2022-09-04T14:37:06.734102Z",
"structure_string": "Co2 Sb4 Br4 O6\n1.0\n5.255174 -0.022902 0.030896\n0.992398 8.015466 0.061895\n1.123839 0.250242 7.875437\nCo Sb Br O\n2 4 4 6\ndirect\n0.528607 0.286518 0.483170 Co\n0.471392 0.713482 0.516830 Co\n0.100580 0.033715 0.299423 Sb\n0.073935 0.481887 0.291736 Sb\n0.899419 0.966285 0.700577 Sb\n0.926065 0.518113 0.708264 Sb\n0.649150 0.788383 0.213056 Br\n0.350849 0.211617 0.786945 Br\n0.752465 0.305424 0.124004 Br\n0.247535 0.694577 0.875997 Br\n0.216653 0.914011 0.517692 O\n0.770059 0.752700 0.637586 O\n0.765295 0.465805 0.484864 O\n0.234705 0.534195 0.515137 O\n0.783346 0.085989 0.482308 O\n0.229941 0.247301 0.362414 O\n",
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"elements": [
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],
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"density": 5.1110279380061945,
"density_atomic": 0.04825675722302385,
"volume": 331.5597839708595,
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"formula_full": "Co2 Sb4 Br4 O6",
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}
]
}