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{
"id": "jvasp-29435",
"created_at": "2022-09-04T14:38:04.713138Z",
"updated_at": "2022-09-04T14:38:04.713156Z",
"structure_string": "K4 Na4 Zn4 O8\n1.0\n5.601417 0.029949 0.000000\n-1.373935 5.674032 0.000000\n0.000000 0.000000 9.599563\nK Na Zn O\n4 4 4 8\ndirect\n0.500011 0.750056 0.377603 K\n0.000010 0.750056 0.122397 K\n-0.000011 0.249944 0.877603 K\n0.499989 0.249944 0.622397 K\n0.999960 0.749958 0.477352 Na\n0.499960 0.749958 0.022648 Na\n0.500040 0.250042 0.977351 Na\n0.000040 0.250042 0.522648 Na\n0.000127 0.750014 0.760397 Zn\n0.499872 0.249985 0.260398 Zn\n0.500127 0.750014 0.739602 Zn\n0.999873 0.249985 0.239602 Zn\n0.295663 0.431686 0.141250 O\n0.704099 0.068234 0.141281 O\n0.204336 0.568314 0.641250 O\n0.295901 0.931766 0.858719 O\n0.704337 0.568314 0.858750 O\n0.795663 0.431686 0.358750 O\n0.795901 0.931766 0.641280 O\n0.204099 0.068234 0.358719 O\n",
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{
"id": "jvasp-11793",
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"structure_string": "K4 Mn4 O6\n1.0\n0.000000 6.013595 -0.001336\n6.418357 0.000000 0.000000\n0.000000 -2.733185 -5.856814\nK Mn O\n4 4 6\ndirect\n0.816592 0.361418 0.072760 K\n0.816592 0.138582 0.572760 K\n0.183408 0.638582 0.927240 K\n0.183408 0.861418 0.427240 K\n0.331222 0.119552 0.071595 Mn\n0.331222 0.380448 0.571594 Mn\n0.668778 0.880448 0.928405 Mn\n0.668778 0.619553 0.428406 Mn\n0.000000 0.500000 0.500000 O\n0.588406 0.627488 0.713994 O\n0.411595 0.127488 0.786006 O\n0.411594 0.372512 0.286006 O\n0.000000 0.000000 0.000000 O\n0.588405 0.872512 0.213994 O\n",
"nsites": 14,
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"volume": 226.08122698285777,
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"formula_full": "K4 Mn4 O6",
"formula_reduced": "K2Mn2O3",
"formula_anonymous": "A2B2C3",
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{
"id": "jvasp-117605",
"created_at": "2022-09-04T14:38:46.471337Z",
"updated_at": "2022-09-04T14:38:46.471364Z",
"structure_string": "Ba1 Mg1 Te1\n1.0\n5.957290 0.000000 -0.000000\n-2.978645 5.159164 0.000000\n-0.000000 0.000000 4.506154\nBa Mg Te\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333334 0.666666 0.000000 Mg\n0.666666 0.333333 0.000000 Te\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.467858214602035,
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"volume": 138.49500342561362,
"volume_molar": 27.801213506190912,
"formula_full": "Ba1 Mg1 Te1",
"formula_reduced": "BaMgTe",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-114814",
"created_at": "2022-09-04T14:38:42.847114Z",
"updated_at": "2022-09-04T14:38:42.847130Z",
"structure_string": "Rb1 Sb1 Cl1\n1.0\n3.593504 -0.000000 0.000000\n0.000000 3.593504 0.000000\n0.000000 -0.000000 8.998758\nRb Sb Cl\n1 1 1\ndirect\n0.000000 0.000000 0.615341 Rb\n0.000000 0.000000 0.006051 Sb\n0.000000 0.000000 0.288351 Cl\n",
"nsites": 3,
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"elements": [
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"density": 3.467892907502935,
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"formula_full": "Rb1 Sb1 Cl1",
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{
"id": "jvasp-116808",
"created_at": "2022-09-04T14:38:45.451401Z",
"updated_at": "2022-09-04T14:38:45.451416Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.657554 0.049959 0.537219\n1.016494 5.790771 2.552548\n-0.431153 -0.173825 7.206505\nMo H O\n2 4 8\ndirect\n0.229099 0.148256 0.791079 Mo\n0.785999 0.839530 0.206431 Mo\n0.482243 0.230551 0.317820 H\n0.532832 0.757225 0.679679 H\n0.227423 0.662654 0.836681 H\n0.787617 0.325128 0.160806 H\n0.255055 0.240082 0.537315 O\n0.760053 0.747732 0.460195 O\n0.261249 0.930359 0.130889 O\n0.753841 0.057402 0.866630 O\n0.117943 0.398158 0.837635 O\n0.897130 0.589606 0.159910 O\n0.375470 0.782563 0.790684 O\n0.639568 0.205220 0.206803 O\n",
"nsites": 14,
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"elements": [
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"density": 3.4682208511807366,
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"volume": 155.08244258451185,
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"spacegroup": 2
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{
"id": "jvasp-105933",
"created_at": "2022-09-04T14:35:48.365503Z",
"updated_at": "2022-09-04T14:35:48.365529Z",
"structure_string": "Li1 Mg1 Sb1\n1.0\n4.067381 0.000000 2.348304\n1.355793 3.834764 2.348304\n0.000000 -0.000000 4.696608\nLi Mg Sb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Sb\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.468324696559007,
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"volume": 73.25509075787218,
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},
{
"id": "jvasp-114538",
"created_at": "2022-09-04T14:38:41.067380Z",
"updated_at": "2022-09-04T14:38:41.067408Z",
"structure_string": "Ba1 Br1 N1\n1.0\n5.258697 -0.000000 0.000000\n-2.629348 4.554165 -0.000000\n-0.000000 0.000000 4.622364\nBa Br N\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666666 0.000000 Br\n0.666667 0.333333 0.000000 N\n",
"nsites": 3,
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"volume": 110.7008744364007,
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"spacegroup": 187
},
{
"id": "jvasp-102304",
"created_at": "2022-09-04T14:36:42.419404Z",
"updated_at": "2022-09-04T14:36:42.419427Z",
"structure_string": "Rb2 Li1 Yb1 Cl6\n1.0\n6.281352 -0.000000 3.626541\n2.093784 5.922116 3.626541\n-0.000000 -0.000000 7.253081\nYb Rb Li Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750001 0.750000 Rb\n0.499999 0.500000 0.500000 Li\n0.742020 0.257979 0.257979 Cl\n0.257978 0.742021 0.742021 Cl\n0.257978 0.742021 0.257979 Cl\n0.742020 0.257979 0.742021 Cl\n0.257979 0.257979 0.742021 Cl\n0.742020 0.742021 0.257979 Cl\n",
"nsites": 10,
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"Cl"
],
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"density": 3.4689191186695507,
"density_atomic": 0.03706358556572365,
"volume": 269.8065998570841,
"volume_molar": 16.248133223163563,
"formula_full": "Rb2 Li1 Yb1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-42920",
"created_at": "2022-09-04T14:36:05.807197Z",
"updated_at": "2022-09-04T14:36:05.807224Z",
"structure_string": "Li3 Fe4 B4 O12\n1.0\n-5.207540 0.008542 0.054497\n2.592297 4.489021 -0.127999\n0.040368 -0.029243 -9.807383\nLi Fe B O\n3 4 4 12\ndirect\n0.009017 0.343818 0.354166 Li\n0.986050 0.346560 0.827134 Li\n0.994021 0.657288 0.105518 Li\n0.338943 0.313105 0.622373 Fe\n0.322509 0.005943 0.859503 Fe\n0.664824 0.988758 0.122909 Fe\n0.675780 0.677383 0.370183 Fe\n0.669996 0.678166 0.876635 B\n0.673791 0.985650 0.621313 B\n0.328779 0.001151 0.366416 B\n0.325829 0.322159 0.121600 B\n0.596027 0.576407 0.150143 O\n0.601641 0.022701 0.339245 O\n0.925819 0.660893 0.886658 O\n0.071564 0.735519 0.351466 O\n0.941328 0.240719 0.633805 O\n0.649736 0.724147 0.575902 O\n0.417800 0.988521 0.658851 O\n0.401732 0.429977 0.841568 O\n0.676937 0.944342 0.905393 O\n0.325348 0.065019 0.084680 O\n0.067178 0.330089 0.135384 O\n0.324086 0.257204 0.402437 O\n",
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{
"id": "jvasp-95318",
"created_at": "2022-09-04T14:36:32.756625Z",
"updated_at": "2022-09-04T14:36:32.756644Z",
"structure_string": "K4 As4 O4 F16\n1.0\n5.043691 0.000000 -0.152915\n0.000000 5.744298 0.000000\n0.100669 0.000000 13.611186\nK As O F\n4 4 4 16\ndirect\n-0.008861 0.868515 0.652381 K\n0.508861 0.368514 0.847619 K\n0.008861 0.131486 0.347619 K\n0.491139 0.631486 0.152381 K\n0.570899 0.377666 0.581548 As\n0.429101 0.622334 0.418452 As\n0.070899 0.122334 0.081548 As\n0.929101 0.877666 0.918452 As\n0.709081 0.608924 0.505294 O\n0.790920 0.108924 0.994706 O\n0.290919 0.391076 0.494706 O\n0.209081 0.891076 0.005294 O\n0.573362 0.412812 0.334727 F\n0.737949 0.147936 0.517685 F\n0.762051 0.647936 0.982315 F\n0.262051 0.852064 0.482315 F\n0.425530 0.155815 0.655684 F\n0.926638 0.912812 0.165273 F\n0.074470 0.655815 0.844316 F\n0.925530 0.344185 0.155684 F\n0.852658 0.383082 0.665045 F\n0.647342 0.883082 0.834955 F\n0.237949 0.352064 0.017685 F\n0.352658 0.116918 0.165045 F\n0.426638 0.587188 0.665273 F\n0.073362 0.087188 0.834727 F\n0.574470 0.844185 0.344316 F\n0.147342 0.616918 0.334955 F\n",
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{
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"created_at": "2022-09-04T14:37:26.987197Z",
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"structure_string": "Na6 Si2 Sn2 B2 O14\n1.0\n0.000000 5.312196 0.025075\n6.732075 0.000000 0.000000\n0.000000 -0.213732 -9.063416\nNa Si Sn B O\n6 2 2 2 14\ndirect\n0.232558 0.750001 0.080950 Na\n0.746623 0.993223 0.248139 Na\n0.746623 0.506778 0.248139 Na\n0.253378 0.493222 0.751862 Na\n0.253378 0.006778 0.751862 Na\n0.767443 0.250000 0.919051 Na\n0.283744 0.750001 0.423884 Si\n0.716257 0.250000 0.576117 Si\n0.783571 0.750001 0.659816 Sn\n0.216430 0.250000 0.340185 Sn\n0.279573 0.250000 0.060070 B\n0.720428 0.750001 0.939931 B\n0.523512 0.750001 0.830009 O\n0.794293 0.058477 0.679888 O\n0.794293 0.441523 0.679888 O\n0.406545 0.250000 0.541440 O\n0.143225 0.750001 0.582204 O\n0.856776 0.250000 0.417797 O\n0.678574 0.750001 0.084944 O\n0.205708 0.558477 0.320113 O\n0.205708 0.941524 0.320113 O\n0.476489 0.250000 0.169992 O\n0.040414 0.250000 0.123705 O\n0.959587 0.750001 0.876296 O\n0.593456 0.750001 0.458561 O\n0.321427 0.250000 0.915057 O\n",
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"formula_full": "Na6 Si2 Sn2 B2 O14",
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{
"id": "jvasp-66284",
"created_at": "2022-09-04T14:36:20.176324Z",
"updated_at": "2022-09-04T14:36:20.176349Z",
"structure_string": "Ba1 Y1 Mg1\n1.0\n-0.000000 3.913841 3.913841\n3.913841 0.000000 3.913841\n3.913841 3.913841 0.000000\nBa Y Mg\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Mg\n",
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"volume": 119.90561777790698,
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}
]
}