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{
"id": "jvasp-22649",
"created_at": "2022-09-04T14:36:03.714740Z",
"updated_at": "2022-09-04T14:36:03.714766Z",
"structure_string": "Rb2 Sn1 Br6\n1.0\n6.517822 0.000000 3.763066\n2.172607 6.145062 3.763066\n-0.000000 0.000000 7.526133\nRb Sn Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Sn\n0.751764 0.248236 0.248236 Br\n0.248236 0.751764 0.751764 Br\n0.248236 0.248236 0.751764 Br\n0.751764 0.248236 0.751765 Br\n0.751764 0.751764 0.248236 Br\n0.248236 0.751764 0.248236 Br\n",
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"formula_full": "Rb2 Sn1 Br6",
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{
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"created_at": "2022-09-04T14:38:29.205974Z",
"updated_at": "2022-09-04T14:38:29.205998Z",
"structure_string": "Rb1 Sn1 Br3\n1.0\n5.807514 0.000181 0.001242\n-0.000037 5.807225 -0.002076\n-0.004492 -0.011188 5.821638\nRb Sn Br\n1 1 3\ndirect\n0.005620 0.005946 0.041620 Rb\n0.506056 0.510294 0.482050 Sn\n0.505761 0.513302 0.978648 Br\n0.506474 0.010619 0.463998 Br\n0.006092 0.509835 0.463683 Br\n",
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{
"id": "jvasp-36997",
"created_at": "2022-09-04T14:38:08.933922Z",
"updated_at": "2022-09-04T14:38:08.933938Z",
"structure_string": "Rb4 Sn4 Br12\n1.0\n4.510942 -0.000000 0.000000\n0.000000 9.368838 0.000000\n0.000000 0.000000 16.271703\nRb Sn Br\n4 4 12\ndirect\n0.750000 0.091053 0.329706 Rb\n0.250000 0.908947 0.670294 Rb\n0.750000 0.591053 0.170294 Rb\n0.250000 0.408947 0.829706 Rb\n0.250000 0.160905 0.062984 Sn\n0.750000 0.839095 0.937015 Sn\n0.250000 0.660905 0.437016 Sn\n0.750000 0.339095 0.562984 Sn\n0.750000 0.692793 0.788439 Br\n0.250000 0.307207 0.211561 Br\n0.750000 0.470648 0.376340 Br\n0.250000 0.529352 0.623660 Br\n0.750000 0.970648 0.123660 Br\n0.250000 0.660243 0.004392 Br\n0.250000 0.160243 0.495608 Br\n0.750000 0.839758 0.504392 Br\n0.250000 0.807207 0.288439 Br\n0.750000 0.339757 0.995608 Br\n0.250000 0.029352 0.876340 Br\n0.750000 0.192793 0.711561 Br\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Br-Rb-Sn",
"density": 4.287442149405144,
"density_atomic": 0.02908332218153855,
"volume": 687.6793467802505,
"volume_molar": 20.70650912027761,
"formula_full": "Rb4 Sn4 Br12",
"formula_reduced": "RbSnBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-56905",
"created_at": "2022-09-04T14:36:50.103488Z",
"updated_at": "2022-09-04T14:36:50.103510Z",
"structure_string": "Rb2 Sn4 Br10\n1.0\n7.525534 -0.000000 -3.735451\n-1.854166 7.293541 -3.735451\n-0.033106 -0.042576 9.381592\nRb Sn Br\n2 4 10\ndirect\n0.249999 0.250000 0.500000 Rb\n0.749999 0.750000 0.499999 Rb\n0.326400 0.173600 -0.000000 Sn\n0.826400 0.326400 -0.000000 Sn\n0.673599 0.826400 -0.000000 Sn\n0.173599 0.673600 -0.000000 Sn\n0.294227 0.479003 0.273230 Br\n0.794227 0.294227 0.273230 Br\n0.705771 0.520997 0.726769 Br\n0.979002 0.794227 0.273230 Br\n0.479002 0.979003 0.273230 Br\n0.205771 0.705772 0.726769 Br\n0.020997 0.205772 0.726769 Br\n0.000000 0.000000 0.000000 Br\n0.520996 0.020997 0.726769 Br\n0.499999 0.500000 -0.000000 Br\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Br-Rb-Sn",
"density": 4.680936886661959,
"density_atomic": 0.03121700605103776,
"volume": 512.5411442032926,
"volume_molar": 19.291218223023037,
"formula_full": "Rb2 Sn4 Br10",
"formula_reduced": "RbSn2Br5",
"formula_anonymous": "AB2C5",
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"spacegroup": 140
},
{
"id": "jvasp-115730",
"created_at": "2022-09-04T14:38:50.216598Z",
"updated_at": "2022-09-04T14:38:50.216621Z",
"structure_string": "Rb1 Sn1 Br1\n1.0\n6.228276 -0.731955 0.000000\n-0.724449 5.856431 0.000000\n0.000000 0.000000 3.503983\nRb Sn Br\n1 1 1\ndirect\n0.448356 0.029734 0.000000 Rb\n0.011306 0.419415 0.000000 Sn\n-0.087428 -0.130277 0.000000 Br\n",
"nsites": 3,
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"formula_full": "Rb1 Sn1 Br1",
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"formula_anonymous": "ABC",
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},
{
"id": "jvasp-115732",
"created_at": "2022-09-04T14:38:49.246151Z",
"updated_at": "2022-09-04T14:38:49.246175Z",
"structure_string": "Rb1 Sn1 Br1\n1.0\n3.722194 -0.000000 -0.000000\n-0.000000 3.722194 0.000000\n0.000000 0.000000 9.260423\nRb Sn Br\n1 1 1\ndirect\n0.000000 0.000000 0.588386 Rb\n0.000000 0.000000 -0.033089 Sn\n0.000000 0.000000 0.252494 Br\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.02338257953828865,
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"formula_full": "Rb1 Sn1 Br1",
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"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-10303",
"created_at": "2022-09-04T14:37:07.186735Z",
"updated_at": "2022-09-04T14:37:07.186759Z",
"structure_string": "Rb4 Sn2 As4\n1.0\n6.411261 -0.000000 -2.810181\n-1.409085 6.580193 -3.214745\n-0.008717 0.021606 8.698662\nRb Sn As\n4 2 4\ndirect\n0.855286 0.014692 0.710571 Rb\n0.644713 0.304119 0.289428 Rb\n0.144713 0.985308 0.289428 Rb\n0.355285 0.695881 0.710570 Rb\n0.250000 0.500000 -0.000001 Sn\n0.749999 0.500000 -0.000000 Sn\n0.394478 0.210662 0.788955 As\n0.105521 0.421705 0.211044 As\n0.605521 0.789338 0.211044 As\n0.894477 0.578295 0.788955 As\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.973334121981435,
"density_atomic": 0.027222510991579546,
"volume": 367.3430420541733,
"volume_molar": 22.121915064568313,
"formula_full": "Rb4 Sn2 As4",
"formula_reduced": "Rb2SnAs2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.5856990399999997,
"spacegroup": 72
},
{
"id": "jvasp-37114",
"created_at": "2022-09-04T14:38:07.287483Z",
"updated_at": "2022-09-04T14:38:07.287506Z",
"structure_string": "Rb1 Sm1 Te2\n1.0\n-2.283556 -3.955236 -0.000000\n-4.567113 -0.000000 -0.000000\n-2.283556 -1.318412 -8.465155\nRb Sm Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500001 0.500000 Sm\n0.764698 0.764698 0.705906 Te\n0.235303 0.235303 0.294093 Te\n",
"nsites": 4,
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],
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"volume": 152.91464248631144,
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"formula_full": "Rb1 Sm1 Te2",
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"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-1711",
"created_at": "2022-09-04T14:35:53.492041Z",
"updated_at": "2022-09-04T14:35:53.492062Z",
"structure_string": "Rb1 Sm1 Se2\n1.0\n4.152010 0.003108 7.193620\n1.929416 3.676487 7.193620\n0.005138 0.003108 8.305861\nRb Sm Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500001 0.499999 Sm\n0.233850 0.233850 0.233849 Se\n0.766151 0.766152 0.766149 Se\n",
"nsites": 4,
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"formula_full": "Rb1 Sm1 Se2",
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},
{
"id": "jvasp-1660",
"created_at": "2022-09-04T14:36:55.402466Z",
"updated_at": "2022-09-04T14:36:55.402483Z",
"structure_string": "Rb1 Sm1 S2\n1.0\n4.004012 0.001172 6.927553\n1.858894 3.546354 6.927553\n0.001938 0.001172 8.001443\nRb Sm S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.499999 0.500000 Sm\n0.767368 0.767366 0.767368 S\n0.232632 0.232632 0.232632 S\n",
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},
{
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"created_at": "2022-09-04T14:36:56.293371Z",
"updated_at": "2022-09-04T14:36:56.293387Z",
"structure_string": "Rb1 Sm1 O2\n1.0\n3.472591 0.003957 5.914009\n1.610968 3.076311 5.914009\n0.006530 0.003957 6.858160\nRb Sm O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500001 0.500000 Sm\n0.772977 0.772979 0.772977 O\n0.227022 0.227023 0.227022 O\n",
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},
{
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"created_at": "2022-09-04T14:37:57.863761Z",
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"structure_string": "Rb1 Sm1 O3\n1.0\n4.578532 -0.000000 -0.000000\n0.000000 4.578532 -0.000000\n0.000000 0.000000 4.578532\nRb Sm O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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}
]
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