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{
"id": "jvasp-101580",
"created_at": "2022-09-04T14:36:48.087867Z",
"updated_at": "2022-09-04T14:36:48.087887Z",
"structure_string": "Li1 Ga3\n1.0\n3.717288 0.027560 -3.451256\n-0.688626 3.653051 -3.451256\n-0.022679 -0.027560 5.072365\nLi Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.499999 Ga\n0.249999 0.750000 0.499998 Ga\n0.500000 0.500000 -0.000001 Ga\n",
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{
"id": "jvasp-101645",
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"structure_string": "Yb1 Zn2 Ga2\n1.0\n3.913587 -0.011427 -4.740653\n-0.514366 3.879654 -4.740653\n0.010042 0.011427 6.147345\nYb Zn Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500001 Zn\n0.249999 0.749999 0.500000 Zn\n0.386457 0.386457 -0.000000 Ga\n0.613542 0.613541 -0.000000 Ga\n",
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{
"id": "jvasp-106233",
"created_at": "2022-09-04T14:37:00.558892Z",
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"structure_string": "Ca1 Y1 Zn2\n1.0\n4.398712 0.000000 2.539597\n1.466237 4.147145 2.539597\n0.000000 0.000000 5.079195\nCa Y Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500001 0.500001 Y\n0.750000 0.750001 0.750001 Zn\n0.250000 0.250000 0.250000 Zn\n",
"nsites": 4,
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"volume": 92.65516521671503,
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"formula_full": "Ca1 Y1 Zn2",
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{
"id": "jvasp-2478",
"created_at": "2022-09-04T14:36:45.146580Z",
"updated_at": "2022-09-04T14:36:45.146611Z",
"structure_string": "K1 Zn1 F3\n1.0\n4.091038 0.000000 0.000000\n0.000000 4.091038 0.000000\n0.000000 0.000000 4.091038\nK Zn F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
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"elements": [
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"Zn",
"F"
],
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"density_atomic": 0.07302464658779788,
"volume": 68.47003352475627,
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"formula_full": "K1 Zn1 F3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-102273",
"created_at": "2022-09-04T14:36:48.062961Z",
"updated_at": "2022-09-04T14:36:48.062980Z",
"structure_string": "Ca1 Tm1 In2\n1.0\n4.605585 -0.000000 2.659036\n1.535195 4.342188 2.659036\n-0.000000 -0.000000 5.318072\nCa Tm In\n1 1 2\ndirect\n0.500001 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 In\n0.750001 0.750000 0.750000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Tm",
"In"
],
"chemical_system": "Ca-In-Tm",
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"density_atomic": 0.037610781166253895,
"volume": 106.35248394119986,
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"formula_full": "Ca1 Tm1 In2",
"formula_reduced": "CaTmIn2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-104641",
"created_at": "2022-09-04T14:36:48.203267Z",
"updated_at": "2022-09-04T14:36:48.203288Z",
"structure_string": "K2 Ca2 I6\n1.0\n7.844452 0.020973 0.000000\n-6.538577 4.333921 0.000000\n-0.000000 -0.000000 11.612710\nK Ca I\n2 2 6\ndirect\n0.250858 0.749141 0.250000 K\n0.749140 0.250858 0.750000 K\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.638007 0.361992 0.057358 I\n0.361992 0.638007 0.942642 I\n0.361992 0.638007 0.557358 I\n0.638007 0.361992 0.442642 I\n0.927232 0.072766 0.250000 I\n0.072766 0.927233 0.750000 I\n",
"nsites": 10,
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"elements": [
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"density": 3.8530738051865105,
"density_atomic": 0.0252275190300743,
"volume": 396.3925262757218,
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"formula_full": "K2 Ca2 I6",
"formula_reduced": "KCaI3",
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"spacegroup": 63
},
{
"id": "jvasp-52234",
"created_at": "2022-09-04T14:37:00.624518Z",
"updated_at": "2022-09-04T14:37:00.624545Z",
"structure_string": "Li1 Cu1 F2\n1.0\n2.901284 -0.000000 0.000000\n1.450642 2.512586 0.000000\n2.901284 1.675057 5.850754\nLi Cu F\n1 1 2\ndirect\n-0.000001 0.000001 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.789504 0.789508 0.315742 F\n0.210492 0.210495 0.684257 F\n",
"nsites": 4,
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"elements": [
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"formula_full": "Li1 Cu1 F2",
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"spacegroup": 166
},
{
"id": "jvasp-107429",
"created_at": "2022-09-04T14:37:00.811371Z",
"updated_at": "2022-09-04T14:37:00.811386Z",
"structure_string": "Ba2 Ag1 Bi1\n1.0\n5.150551 -0.000000 2.973672\n1.716850 4.855986 2.973672\n-0.000000 -0.000000 5.947344\nBa Ag Bi\n2 1 1\ndirect\n0.750000 0.750001 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.499999 Ag\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.02689092950959624,
"volume": 148.74904188687745,
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"formula_full": "Ba2 Ag1 Bi1",
"formula_reduced": "Ba2AgBi",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-99687",
"created_at": "2022-09-04T14:36:38.029552Z",
"updated_at": "2022-09-04T14:36:38.029572Z",
"structure_string": "K2 Na1 Tm1 Cl6\n1.0\n6.406977 -0.000000 3.699070\n2.135659 6.040556 3.699070\n-0.000000 -0.000000 7.398140\nK Na Tm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tm\n0.754191 0.245809 0.245809 Cl\n0.245809 0.245809 0.754191 Cl\n0.245809 0.754191 0.754191 Cl\n0.245809 0.754191 0.245809 Cl\n0.754191 0.245809 0.754191 Cl\n0.754191 0.754191 0.245809 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"density": 2.8002605073444737,
"density_atomic": 0.03492588138021563,
"volume": 286.32061968992065,
"volume_molar": 17.2426307426313,
"formula_full": "K2 Na1 Tm1 Cl6",
"formula_reduced": "K2NaTmCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-102900",
"created_at": "2022-09-04T14:36:37.787349Z",
"updated_at": "2022-09-04T14:36:37.787367Z",
"structure_string": "Rb2 Tl1 In1 Br6\n1.0\n7.056454 0.000000 4.074045\n2.352151 6.652889 4.074045\n0.000000 0.000000 8.148091\nRb Tl In Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Tl\n0.000000 0.000000 0.000000 In\n0.766447 0.233553 0.233554 Br\n0.233553 0.233553 0.766447 Br\n0.233553 0.766447 0.766448 Br\n0.233553 0.766447 0.233554 Br\n0.766447 0.233553 0.766448 Br\n0.766446 0.766447 0.233554 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.208928301265859,
"density_atomic": 0.026142513263199857,
"volume": 382.5186928020705,
"volume_molar": 23.035814113852677,
"formula_full": "Rb2 Tl1 In1 Br6",
"formula_reduced": "Rb2TlInBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-107056",
"created_at": "2022-09-04T14:36:48.036829Z",
"updated_at": "2022-09-04T14:36:48.036848Z",
"structure_string": "K3 I2 Br1\n1.0\n4.855589 0.000000 0.000000\n-2.427795 4.205064 0.000000\n-0.000000 -0.000000 11.910712\nK I Br\n3 2 1\ndirect\n0.000000 0.000000 0.500000 K\n0.333334 0.666666 0.150770 K\n0.666667 0.333333 0.849230 K\n0.333334 0.666666 0.674648 I\n0.666667 0.333333 0.325351 I\n0.000000 0.000000 0.000000 Br\n",
"nsites": 6,
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"elements": [
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"density": 3.079505161835479,
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"volume": 243.1936620676113,
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"formula_full": "K3 I2 Br1",
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},
{
"id": "jvasp-106549",
"created_at": "2022-09-04T14:36:48.032477Z",
"updated_at": "2022-09-04T14:36:48.032503Z",
"structure_string": "Li1 Hg3\n1.0\n4.170930 -0.010585 -3.386425\n-0.952282 4.060780 -3.386425\n0.008412 0.010585 5.372565\nLi Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500001 Hg\n0.250000 0.750000 0.500002 Hg\n0.500000 0.499999 0.000001 Hg\n",
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}