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{
"id": "jvasp-25590",
"created_at": "2022-09-04T14:38:28.974386Z",
"updated_at": "2022-09-04T14:38:28.974406Z",
"structure_string": "Rb2 Be4 P6 O20\n1.0\n6.980231 0.002572 2.814560\n1.497964 6.817604 2.814560\n0.016434 0.013220 8.933679\nRb Be P O\n2 4 6 20\ndirect\n0.302153 0.697845 0.750000 Rb\n0.697846 0.302154 0.250000 Rb\n0.299205 0.216636 0.059930 Be\n0.700794 0.783363 0.940071 Be\n0.783363 0.700795 0.440071 Be\n0.216636 0.299205 0.559930 Be\n0.492776 0.869963 0.256915 P\n0.887399 0.112600 0.750000 P\n0.112599 0.887399 0.250000 P\n0.507223 0.130036 0.743085 P\n0.130036 0.507223 0.243085 P\n0.869963 0.492776 0.756916 P\n0.461507 0.088990 0.165106 O\n0.573627 0.810610 0.404370 O\n0.823903 0.270415 0.850420 O\n0.085744 0.128436 0.623205 O\n0.426372 0.189389 0.595631 O\n0.911009 0.538492 0.334894 O\n0.538492 0.911009 0.834895 O\n0.128436 0.085744 0.123205 O\n0.729584 0.176096 0.649581 O\n0.088990 0.461507 0.665106 O\n0.810610 0.573627 0.904370 O\n0.176096 0.729584 0.149581 O\n0.914255 0.871563 0.376796 O\n0.270414 0.823903 0.350420 O\n0.189389 0.426372 0.095631 O\n0.739571 0.598206 0.640733 O\n0.598206 0.739572 0.140733 O\n0.401793 0.260428 0.859268 O\n0.260427 0.401794 0.359268 O\n0.871563 0.914255 0.876796 O\n",
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{
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"updated_at": "2022-09-04T14:37:56.325336Z",
"structure_string": "Rb4 Ba4 Ta4 S16\n1.0\n7.042254 0.000000 0.000000\n0.000000 9.396972 0.000000\n0.000000 0.000000 12.512297\nRb Ba Ta S\n4 4 4 16\ndirect\n0.750000 0.636659 0.090488 Rb\n0.250000 0.863341 0.590489 Rb\n0.750000 0.136659 0.409512 Rb\n0.250000 0.363341 0.909512 Rb\n0.750000 0.978589 0.825485 Ba\n0.250000 0.521410 0.325485 Ba\n0.750000 0.478590 0.674515 Ba\n0.250000 0.021410 0.174515 Ba\n0.250000 0.268795 0.578803 Ta\n0.750000 0.231205 0.078803 Ta\n0.250000 0.768795 0.921197 Ta\n0.750000 0.731205 0.421197 Ta\n0.489700 0.318879 0.162179 S\n0.510300 0.181121 0.662179 S\n0.989699 0.181121 0.662179 S\n0.010300 0.318879 0.162179 S\n0.510300 0.681120 0.837821 S\n0.489700 0.818879 0.337821 S\n0.250000 0.011825 0.912711 S\n0.250000 0.693639 0.094638 S\n0.250000 0.511825 0.587290 S\n0.750000 0.988175 0.087290 S\n0.250000 0.193639 0.405362 S\n0.750000 0.306361 0.905362 S\n0.989699 0.681120 0.837821 S\n0.750000 0.806361 0.594638 S\n0.750000 0.488175 0.412711 S\n0.010300 0.818879 0.337821 S\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.0338159325728686,
"volume": 828.0120602814641,
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"formula_full": "Rb4 Ba4 Ta4 S16",
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"spacegroup": 62
},
{
"id": "jvasp-24280",
"created_at": "2022-09-04T14:37:57.201848Z",
"updated_at": "2022-09-04T14:37:57.201857Z",
"structure_string": "Rb2 Ba8 Sb6 O2\n1.0\n8.111989 -0.000000 -3.876691\n-1.852657 7.897596 -3.876691\n0.010124 0.012774 10.446712\nRb Ba Sb O\n2 8 6 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 Rb\n0.312870 0.812870 0.308300 Ba\n0.687130 0.187130 0.691699 Ba\n0.495430 0.312870 0.308300 Ba\n0.995430 0.495430 0.308300 Ba\n0.812870 0.995431 0.308300 Ba\n0.187130 0.004569 0.691699 Ba\n0.504569 0.687130 0.691699 Ba\n0.004569 0.504570 0.691699 Ba\n0.884969 0.615031 0.000000 Sb\n0.615031 0.115031 0.000000 Sb\n0.115031 0.384969 0.000000 Sb\n0.384969 0.884969 0.000000 Sb\n0.250000 0.250000 0.500000 Sb\n0.750000 0.750000 0.500000 Sb\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 18,
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"elements": [
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"O"
],
"chemical_system": "Ba-O-Rb-Sb",
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"volume": 670.0742373054889,
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"formula_full": "Rb2 Ba8 Sb6 O2",
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"formula_anonymous": "ABC3D4",
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},
{
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"created_at": "2022-09-04T14:38:34.082566Z",
"updated_at": "2022-09-04T14:38:34.082595Z",
"structure_string": "Rb1 Ba2 Fe2 F9\n1.0\n5.469768 -0.000091 5.501638\n2.269439 4.976747 5.501638\n-0.000142 -0.000091 7.757987\nRb Ba Fe F\n1 2 2 9\ndirect\n0.215380 0.215380 0.215380 Rb\n0.998947 0.998948 0.998947 Ba\n0.790146 0.790147 0.790146 Ba\n0.393383 0.393383 0.393383 Fe\n0.602332 0.602332 0.602332 Fe\n0.265851 0.784223 0.265851 F\n0.784222 0.265851 0.265851 F\n0.265851 0.265851 0.784222 F\n0.733910 0.209971 0.733909 F\n0.209971 0.733910 0.733909 F\n0.733910 0.733910 0.209970 F\n0.991420 0.507341 0.507340 F\n0.507341 0.507341 0.991420 F\n0.507341 0.991421 0.507340 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.054115077858201,
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},
{
"id": "jvasp-63762",
"created_at": "2022-09-04T14:36:17.501124Z",
"updated_at": "2022-09-04T14:36:17.501151Z",
"structure_string": "Rb3 B12 H12 I1\n1.0\n4.827283 -5.143993 -0.001822\n4.827283 5.143993 -0.001822\n-0.651550 -0.000000 7.024159\nRb B H I\n3 12 12 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.121406 0.121406 0.841311 B\n0.121406 0.841310 0.121406 B\n0.841310 0.121406 0.121406 B\n0.878594 0.158689 0.878594 B\n0.233159 0.060309 0.060309 B\n0.158689 0.878594 0.878594 B\n0.939691 0.939691 0.766841 B\n0.939691 0.766840 0.939692 B\n0.766840 0.939691 0.939692 B\n0.060309 0.060309 0.233160 B\n0.060309 0.233159 0.060309 B\n0.878594 0.878594 0.158690 B\n0.208987 0.208987 0.729672 H\n0.208987 0.729672 0.208987 H\n0.729672 0.208987 0.208987 H\n0.791012 0.270328 0.791013 H\n0.102977 0.102977 0.398921 H\n0.270328 0.791012 0.791013 H\n0.102977 0.398921 0.102977 H\n0.398921 0.102977 0.102977 H\n0.897022 0.601079 0.897023 H\n0.601079 0.897022 0.897023 H\n0.791012 0.791012 0.270328 H\n0.897022 0.897022 0.601080 H\n0.500000 0.500000 0.500000 I\n",
"nsites": 28,
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"elements": [
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"B",
"H",
"I"
],
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"density": 2.4998153642038434,
"density_atomic": 0.08026861657776321,
"volume": 348.82873523644145,
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"formula_full": "Rb3 B12 H12 I1",
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},
{
"id": "jvasp-63408",
"created_at": "2022-09-04T14:36:17.366199Z",
"updated_at": "2022-09-04T14:36:17.366232Z",
"structure_string": "Rb1 Au1 Se2 O8\n1.0\n2.661461 5.381326 -0.018320\n-2.661461 5.381326 -0.018320\n0.000000 3.263090 6.584392\nRb Au Se O\n1 1 2 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.299385 0.299385 0.160554 Se\n0.700616 0.700616 0.839446 Se\n0.323102 0.323102 0.924992 O\n0.676899 0.676899 0.075007 O\n0.134310 0.634174 0.213475 O\n0.365827 0.865691 0.786525 O\n0.865691 0.365827 0.786525 O\n0.634174 0.134310 0.213475 O\n0.141526 0.141526 0.341430 O\n0.858475 0.858475 0.658570 O\n",
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"elements": [
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],
"chemical_system": "Au-O-Rb-Se",
"density": 4.995482636434365,
"density_atomic": 0.06351759815158378,
"volume": 188.92402025911278,
"volume_molar": 9.48105869121224,
"formula_full": "Rb1 Au1 Se2 O8",
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"formula_anonymous": "ABC2D8",
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"spacegroup": 12
},
{
"id": "jvasp-95859",
"created_at": "2022-09-04T14:36:18.832035Z",
"updated_at": "2022-09-04T14:36:18.832068Z",
"structure_string": "Rb1 Au1 Se2 O8\n1.0\n5.322609 0.000000 -0.000000\n-2.661305 4.825058 -2.378464\n-0.000000 0.011852 7.344360\nRb Au Se O\n1 1 2 8\ndirect\n0.500000 -0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.700645 0.401291 0.160627 Se\n0.299356 0.598709 0.839374 Se\n0.141481 0.282960 0.658449 O\n0.323040 0.646078 0.075044 O\n0.858521 0.717041 0.341552 O\n0.676961 0.353923 0.924957 O\n0.865650 0.231464 0.213567 O\n0.134351 0.768536 0.786433 O\n0.365813 0.231464 0.213567 O\n0.634188 0.768536 0.786433 O\n",
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"volume": 188.76714003301265,
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"formula_full": "Rb1 Au1 Se2 O8",
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},
{
"id": "jvasp-26728",
"created_at": "2022-09-04T14:37:55.171024Z",
"updated_at": "2022-09-04T14:37:55.171048Z",
"structure_string": "Rb1 Au1 S2 O8\n1.0\n-4.237159 0.002262 0.020615\n1.357309 4.787682 0.005396\n-0.216746 -1.985650 -8.651590\nRb Au S O\n1 1 2 8\ndirect\n-0.000000 0.500000 -0.000000 Rb\n0.000000 -0.000000 0.500000 Au\n0.546732 0.123843 0.263779 S\n0.453268 0.876156 0.736220 S\n0.539291 0.630756 0.765399 O\n0.317183 0.040739 0.862748 O\n0.682818 0.959260 0.137251 O\n0.217777 0.754522 0.591657 O\n0.782224 0.245477 0.408342 O\n0.247746 0.901765 0.308658 O\n0.752255 0.098234 0.691341 O\n0.460710 0.369243 0.234600 O\n",
"nsites": 12,
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],
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},
{
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"created_at": "2022-09-04T14:36:06.259832Z",
"updated_at": "2022-09-04T14:36:06.259857Z",
"structure_string": "Rb4 As4 O4 F16\n1.0\n5.118723 0.000000 -0.166741\n0.000000 5.949780 0.000000\n0.041295 0.000000 14.073069\nRb As O F\n4 4 4 16\ndirect\n0.486087 0.627994 0.153192 Rb\n0.513913 0.372006 0.846808 Rb\n0.986087 0.872006 0.653192 Rb\n0.013913 0.127994 0.346808 Rb\n0.073733 0.117948 0.078732 As\n0.426267 0.617948 0.421268 As\n0.926267 0.882052 0.921268 As\n0.573733 0.382052 0.578733 As\n0.709661 0.600301 0.502478 O\n0.790339 0.100301 0.997522 O\n0.290339 0.399699 0.497522 O\n0.209661 0.899699 0.002478 O\n0.554278 0.409956 0.339568 F\n0.723953 0.155141 0.515876 F\n0.776047 0.655141 0.984124 F\n0.276047 0.844859 0.484124 F\n0.429163 0.172191 0.652366 F\n0.945721 0.909956 0.160432 F\n0.070838 0.672191 0.847634 F\n0.929163 0.327809 0.152366 F\n0.857929 0.381125 0.657203 F\n0.642071 0.881125 0.842797 F\n0.223953 0.344859 0.015876 F\n0.357929 0.118875 0.157203 F\n0.445722 0.590044 0.660432 F\n0.054279 0.090044 0.839568 F\n0.570837 0.827809 0.347634 F\n0.142071 0.618875 0.342797 F\n",
"nsites": 28,
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],
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"density_atomic": 0.06532285661845569,
"volume": 428.640164399809,
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"formula_full": "Rb4 As4 O4 F16",
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"spacegroup": 14
},
{
"id": "jvasp-110698",
"created_at": "2022-09-04T14:38:47.992484Z",
"updated_at": "2022-09-04T14:38:47.992513Z",
"structure_string": "Rb2 As1 Au1 F6\n1.0\n5.504026 -0.000000 3.177751\n1.834675 5.189245 3.177751\n-0.000000 -0.000000 6.355501\nRb As Au F\n2 1 1 6\ndirect\n0.750001 0.750001 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.500001 0.500000 0.499999 Au\n0.771558 0.228443 0.228442 F\n0.228443 0.228443 0.771557 F\n0.228443 0.771558 0.771557 F\n0.228443 0.771558 0.228441 F\n0.771558 0.228443 0.771557 F\n0.771559 0.771558 0.228441 F\n",
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],
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"density_atomic": 0.05508908465441001,
"volume": 181.52416332079093,
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"formula_full": "Rb2 As1 Au1 F6",
"formula_reduced": "Rb2AsAuF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-106395",
"created_at": "2022-09-04T14:36:51.081532Z",
"updated_at": "2022-09-04T14:36:51.081555Z",
"structure_string": "Rb2 As1 Au1 Cl6\n1.0\n6.327845 -0.000000 3.653383\n2.109282 5.965950 3.653383\n-0.000000 -0.000000 7.306766\nRb As Au Cl\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 As\n0.500000 0.500000 0.500000 Au\n0.756131 0.243870 0.243869 Cl\n0.243870 0.243870 0.756131 Cl\n0.243870 0.756130 0.756130 Cl\n0.243870 0.756130 0.243869 Cl\n0.756131 0.243870 0.756130 Cl\n0.756131 0.756130 0.243869 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.9462884381551224,
"density_atomic": 0.03625261666940924,
"volume": 275.84215757970986,
"volume_molar": 16.611603004871142,
"formula_full": "Rb2 As1 Au1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-105061",
"created_at": "2022-09-04T14:36:49.843980Z",
"updated_at": "2022-09-04T14:36:49.843999Z",
"structure_string": "Rb2 As1 Au1 Br6\n1.0\n6.657760 -0.000000 3.843859\n2.219253 6.276996 3.843859\n-0.000000 -0.000000 7.687719\nRb As Au Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Au\n0.753582 0.246418 0.246418 Br\n0.246418 0.246418 0.753582 Br\n0.246418 0.753582 0.753582 Br\n0.246418 0.753582 0.246418 Br\n0.753582 0.246418 0.753582 Br\n0.753581 0.753582 0.246418 Br\n",
"nsites": 10,
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],
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"formula_full": "Rb2 As1 Au1 Br6",
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}
]
}