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{
"id": "jvasp-18318",
"created_at": "2022-09-04T14:38:07.044746Z",
"updated_at": "2022-09-04T14:38:07.044782Z",
"structure_string": "Ag1 I1\n1.0\n3.826629 -0.000000 -0.000000\n-0.000000 3.826629 -0.000000\n0.000000 0.000000 3.826629\nAg I\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 I\n",
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{
"id": "jvasp-107751",
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"structure_string": "Mg1 Zn3 S4\n1.0\n3.879153 -0.000000 0.000000\n0.000000 6.357811 0.001960\n0.000000 0.000966 6.729092\nMg Zn S\n1 3 4\ndirect\n-0.000000 0.499995 0.333159 Mg\n0.500000 0.499732 0.833314 Zn\n0.500000 0.999065 0.163931 Zn\n-0.000000 0.998627 0.669718 Zn\n-0.000000 0.115076 0.334431 S\n0.500000 0.126878 0.832831 S\n0.500000 0.629438 0.158454 S\n-0.000000 0.627191 0.674161 S\n",
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"volume": 165.95906118531985,
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"formula_full": "Mg1 Zn3 S4",
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{
"id": "jvasp-79031",
"created_at": "2022-09-04T14:37:15.946086Z",
"updated_at": "2022-09-04T14:37:15.946109Z",
"structure_string": "Rb1 Br3\n1.0\n-2.269755 2.269755 6.178296\n2.269755 -2.269755 6.178296\n2.269755 2.269755 -6.178296\nRb Br\n1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750002 0.250000 0.500002 Br\n0.250000 0.750002 0.500002 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"density": 4.241173034117362,
"density_atomic": 0.031417623121482254,
"volume": 127.31707884244565,
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"formula_full": "Rb1 Br3",
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"spacegroup": 139
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{
"id": "jvasp-79178",
"created_at": "2022-09-04T14:38:03.929903Z",
"updated_at": "2022-09-04T14:38:03.929935Z",
"structure_string": "Mg3 Cd1\n1.0\n6.277686 -0.112563 0.000000\n-1.618162 2.802740 0.000000\n0.000000 0.000000 5.039928\nMg Cd\n3 1\ndirect\n0.671323 0.671323 0.250000 Mg\n0.329646 0.329645 0.750000 Mg\n0.831618 0.331618 0.750000 Mg\n0.167417 0.667417 0.250000 Cd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-Mg",
"density": 3.5066956955741544,
"density_atomic": 0.045579821694811375,
"volume": 87.75813180628006,
"volume_molar": 13.212295564301291,
"formula_full": "Mg3 Cd1",
"formula_reduced": "Mg3Cd",
"formula_anonymous": "AB3",
"energy_above_hull": 0.1576839705882352,
"spacegroup": 25
},
{
"id": "jvasp-72214",
"created_at": "2022-09-04T14:35:53.521576Z",
"updated_at": "2022-09-04T14:35:53.521592Z",
"structure_string": "Be1 Ga1 Cu2\n1.0\n3.671501 0.000000 0.000000\n0.000000 3.671501 -0.000000\n-0.000000 -0.000000 3.509464\nBe Ga Cu\n1 1 2\ndirect\n0.000000 0.000000 0.499999 Be\n0.500000 0.500000 0.499999 Ga\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n",
"nsites": 4,
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"elements": [
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"Ga",
"Cu"
],
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"density": 7.224765112687544,
"density_atomic": 0.08455356004743296,
"volume": 47.30729253453166,
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"formula_full": "Be1 Ga1 Cu2",
"formula_reduced": "BeGaCu2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-66659",
"created_at": "2022-09-04T14:36:13.725655Z",
"updated_at": "2022-09-04T14:36:13.725677Z",
"structure_string": "Ba1 Na1 Sn1\n1.0\n0.000000 3.998109 3.998109\n3.998109 -0.000000 3.998109\n3.998109 3.998109 -0.000000\nBa Na Sn\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 3,
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],
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"density": 3.6249421677369296,
"density_atomic": 0.023470771687797327,
"volume": 127.81854980762,
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"formula_full": "Ba1 Na1 Sn1",
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"spacegroup": 216
},
{
"id": "jvasp-91720",
"created_at": "2022-09-04T14:35:51.407864Z",
"updated_at": "2022-09-04T14:35:51.407900Z",
"structure_string": "Mg6 Cd2\n1.0\n3.225641 0.000000 0.000000\n0.000000 10.136388 0.000000\n0.000000 0.000000 5.389811\nMg Cd\n6 2\ndirect\n0.500000 0.000000 0.843622 Mg\n0.000000 0.255550 -0.004123 Mg\n0.500000 0.244450 0.495876 Mg\n0.000000 0.500000 0.343622 Mg\n0.500000 0.755550 0.495876 Mg\n0.000000 0.744450 -0.004123 Mg\n0.000000 0.000000 0.331292 Cd\n0.500000 0.500000 0.831292 Cd\n",
"nsites": 8,
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"elements": [
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"volume": 176.22714001626716,
"volume_molar": 13.265808036377368,
"formula_full": "Mg6 Cd2",
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"spacegroup": 44
},
{
"id": "jvasp-92914",
"created_at": "2022-09-04T14:36:20.698137Z",
"updated_at": "2022-09-04T14:36:20.698170Z",
"structure_string": "Mg6 Cd1 W1\n1.0\n5.955785 0.846070 0.000000\n-2.245174 5.580896 0.000000\n0.000000 0.000000 4.558811\nMg Cd W\n6 1 1\ndirect\n0.157002 0.887681 0.250000 Mg\n0.612320 0.342999 0.250000 Mg\n0.657998 0.842004 0.250000 Mg\n0.376896 0.645910 0.750000 Mg\n0.854091 0.123104 0.750000 Mg\n0.895825 0.604176 0.750000 Mg\n0.331999 0.168002 0.750000 Cd\n0.113876 0.386124 0.250000 W\n",
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"W"
],
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"density": 4.58268451386993,
"density_atomic": 0.049941203011636376,
"volume": 160.1883718767445,
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"formula_full": "Mg6 Cd1 W1",
"formula_reduced": "Mg6CdW",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-103723",
"created_at": "2022-09-04T14:37:06.085866Z",
"updated_at": "2022-09-04T14:37:06.085893Z",
"structure_string": "Cu2 Se1\n1.0\n3.585128 0.032862 -2.403142\n-0.976430 3.404643 -2.466637\n-0.014269 -0.032862 4.316020\nCu Se\n2 1\ndirect\n0.321914 0.698651 0.623262 Cu\n0.924610 0.301348 0.623263 Cu\n0.949476 0.000000 0.949476 Se\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Cu-Se",
"density": 6.537597193982307,
"density_atomic": 0.05732096346739857,
"volume": 52.33687325765655,
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"formula_full": "Cu2 Se1",
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"formula_anonymous": "AB2",
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"spacegroup": 44
},
{
"id": "jvasp-91920",
"created_at": "2022-09-04T14:36:05.856239Z",
"updated_at": "2022-09-04T14:36:05.856258Z",
"structure_string": "Mg6 Cd2\n1.0\n4.440547 -0.000000 0.000000\n-0.000000 4.440547 -0.000000\n0.000000 -0.000000 8.865353\nMg Cd\n6 2\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.250000 Mg\n0.000000 0.500000 0.250000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.750000 Mg\n0.500000 0.000000 0.750000 Mg\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 8,
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"formula_full": "Mg6 Cd2",
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},
{
"id": "jvasp-7701",
"created_at": "2022-09-04T14:37:04.947012Z",
"updated_at": "2022-09-04T14:37:04.947033Z",
"structure_string": "Tb1 Au1\n1.0\n3.593382 0.000000 0.000000\n-0.000000 3.593382 0.000000\n-0.000000 -0.000000 3.593382\nTb Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Au\n",
"nsites": 2,
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{
"id": "jvasp-113655",
"created_at": "2022-09-04T14:38:48.090807Z",
"updated_at": "2022-09-04T14:38:48.090834Z",
"structure_string": "K1 Ag1\n1.0\n4.014233 0.275062 -0.177672\n0.400116 -5.672089 0.255956\n-0.316651 2.700748 -2.969184\nK Ag\n1 1\ndirect\n0.967280 0.060833 0.131057 K\n0.467257 0.560917 0.131194 Ag\n",
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}