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{
"id": "jvasp-114952",
"created_at": "2022-09-04T14:38:43.894415Z",
"updated_at": "2022-09-04T14:38:43.894431Z",
"structure_string": "Ga1 I1\n1.0\n5.376953 -0.000000 -0.000000\n-2.688477 4.656578 -0.000000\n-0.000000 0.000000 4.405441\nGa I\n1 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.333333 0.666667 0.000000 I\n",
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"volume": 110.30431745796542,
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{
"id": "jvasp-38235",
"created_at": "2022-09-04T14:37:52.025298Z",
"updated_at": "2022-09-04T14:37:52.025322Z",
"structure_string": "Rb3 Hg1\n1.0\n6.042232 0.000000 0.000000\n-0.000000 6.042232 0.000000\n-0.000000 0.000000 6.042232\nRb Hg\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Hg\n",
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"formula_full": "Rb3 Hg1",
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{
"id": "jvasp-65063",
"created_at": "2022-09-04T14:35:44.933393Z",
"updated_at": "2022-09-04T14:35:44.933430Z",
"structure_string": "K4 Sr1 Be1\n1.0\n0.000000 5.488627 5.488627\n5.488627 -0.000000 5.488627\n5.488627 5.488627 0.000000\nK Sr Be\n4 1 1\ndirect\n0.122149 0.625951 0.625951 K\n0.625951 0.625951 0.625951 K\n0.625951 0.122149 0.625951 K\n0.625951 0.625951 0.122149 K\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Be\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Be-K-Sr",
"density": 1.2705508115248558,
"density_atomic": 0.018143877357835392,
"volume": 330.69006594717274,
"volume_molar": 33.19103541779261,
"formula_full": "K4 Sr1 Be1",
"formula_reduced": "K4SrBe",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-36504",
"created_at": "2022-09-04T14:37:30.107770Z",
"updated_at": "2022-09-04T14:37:30.107806Z",
"structure_string": "Ba3 Bi1 P1\n1.0\n6.506613 -0.000000 0.000000\n-0.000000 6.506613 0.000000\n0.000000 -0.000000 6.506613\nBa Bi P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Bi",
"P"
],
"chemical_system": "Ba-Bi-P",
"density": 3.929964008781047,
"density_atomic": 0.018151188822357216,
"volume": 275.4640508086936,
"volume_molar": 33.17766576579489,
"formula_full": "Ba3 Bi1 P1",
"formula_reduced": "Ba3BiP",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.6312615420000001,
"spacegroup": 221
},
{
"id": "jvasp-38239",
"created_at": "2022-09-04T14:37:53.963119Z",
"updated_at": "2022-09-04T14:37:53.963139Z",
"structure_string": "Rb3 Mn1\n1.0\n-3.371504 3.371504 4.845859\n3.371504 -3.371504 4.845859\n3.371504 3.371504 -4.845859\nRb Mn\n3 1\ndirect\n0.749999 0.250000 0.499999 Rb\n0.250000 0.749999 0.499999 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Mn\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mn-Rb",
"density": 2.3464316662146594,
"density_atomic": 0.018154398663562738,
"volume": 220.3322772694369,
"volume_molar": 33.17179969219743,
"formula_full": "Rb3 Mn1",
"formula_reduced": "Rb3Mn",
"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-117813",
"created_at": "2022-09-04T14:38:48.214825Z",
"updated_at": "2022-09-04T14:38:48.214853Z",
"structure_string": "Rb2 In1 Br1\n1.0\n-2.398984 9.881084 2.321139\n2.398984 -9.881084 2.321139\n2.398984 9.881084 -2.321139\nRb In Br\n2 1 1\ndirect\n0.162440 -0.000000 0.162440 Rb\n0.837559 -0.000000 0.837559 Rb\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"Br"
],
"chemical_system": "Br-In-Rb",
"density": 2.758866077000042,
"density_atomic": 0.018174685672525105,
"volume": 220.08633723150706,
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"formula_full": "Rb2 In1 Br1",
"formula_reduced": "Rb2InBr",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-38513",
"created_at": "2022-09-04T14:37:54.761075Z",
"updated_at": "2022-09-04T14:37:54.761103Z",
"structure_string": "K6 Sm2\n1.0\n4.250679 -7.362394 -0.000000\n4.250679 7.362394 -0.000000\n-0.000000 -0.000000 7.028518\nK Sm\n6 2\ndirect\n0.828696 0.171304 0.250000 K\n0.828696 0.657392 0.250000 K\n0.342608 0.171304 0.250000 K\n0.171304 0.828696 0.750000 K\n0.171304 0.342608 0.750000 K\n0.657392 0.828696 0.750000 K\n0.666667 0.333333 0.750000 Sm\n0.333333 0.666667 0.250000 Sm\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.018185232813194598,
"volume": 439.91738143684734,
"volume_molar": 33.115554922291324,
"formula_full": "K6 Sm2",
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"spacegroup": 194
},
{
"id": "jvasp-38567",
"created_at": "2022-09-04T14:37:50.167124Z",
"updated_at": "2022-09-04T14:37:50.167132Z",
"structure_string": "K6 Y2\n1.0\n4.252157 -7.364952 0.000000\n4.252157 7.364952 -0.000000\n0.000000 -0.000000 7.011705\nK Y\n6 2\ndirect\n0.171765 0.828236 0.750001 K\n0.656472 0.828236 0.750001 K\n0.171765 0.343529 0.750001 K\n0.828236 0.171765 0.250000 K\n0.343529 0.171765 0.250000 K\n0.828236 0.656472 0.250000 K\n0.333333 0.666667 0.250000 Y\n0.666667 0.333333 0.750001 Y\n",
"nsites": 8,
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"elements": [
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"density": 1.5593244549467788,
"density_atomic": 0.018216173047760353,
"volume": 439.17018020333234,
"volume_molar": 33.05930803473791,
"formula_full": "K6 Y2",
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"spacegroup": 194
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{
"id": "jvasp-38232",
"created_at": "2022-09-04T14:37:54.621165Z",
"updated_at": "2022-09-04T14:37:54.621195Z",
"structure_string": "Rb3 In1\n1.0\n6.032933 -0.000000 -0.000000\n0.000000 6.032933 0.000000\n-0.000000 0.000000 6.032933\nRb In\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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"density": 2.807350222794289,
"density_atomic": 0.018216900437450008,
"volume": 219.5763222033571,
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"formula_full": "Rb3 In1",
"formula_reduced": "Rb3In",
"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-106493",
"created_at": "2022-09-04T14:36:57.354278Z",
"updated_at": "2022-09-04T14:36:57.354295Z",
"structure_string": "Ba3 Ca1\n1.0\n5.441503 -0.137501 -4.953261\n-1.154223 5.319458 -4.953261\n0.113761 0.137501 7.357432\nBa Ca\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
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"elements": [
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"density": 3.4219510397799975,
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"volume": 219.3665605327861,
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"spacegroup": 139
},
{
"id": "jvasp-103229",
"created_at": "2022-09-04T14:38:40.002952Z",
"updated_at": "2022-09-04T14:38:40.002981Z",
"structure_string": "Ba1 Sr3\n1.0\n5.506487 -0.058146 -4.801855\n-1.176363 5.379679 -4.801855\n0.047313 0.058146 7.305954\nBa Sr\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.499999 Sr\n0.250000 0.750000 0.499999 Sr\n0.500000 0.500000 -0.000000 Sr\n",
"nsites": 4,
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"elements": [
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"volume": 219.02684005888167,
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{
"id": "jvasp-109926",
"created_at": "2022-09-04T14:38:11.881911Z",
"updated_at": "2022-09-04T14:38:11.881921Z",
"structure_string": "Ba6 Ca2\n1.0\n8.512294 0.000000 0.000000\n-4.256147 7.371863 0.000000\n-0.000000 -0.000000 6.976221\nBa Ca\n6 2\ndirect\n0.168360 0.336719 0.250000 Ba\n0.663280 0.831640 0.250000 Ba\n0.168360 0.831640 0.250000 Ba\n0.831639 0.663281 0.750000 Ba\n0.336719 0.168360 0.750000 Ba\n0.831639 0.168360 0.750000 Ba\n0.333333 0.666666 0.750000 Ca\n0.666666 0.333333 0.250000 Ca\n",
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"formula_full": "Ba6 Ca2",
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}