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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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{
"id": "jvasp-105473",
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"updated_at": "2022-09-04T14:36:56.472110Z",
"structure_string": "K1 Na4 Cl5\n1.0\n4.020851 0.005335 16.349657\n1.985422 3.496480 16.349657\n0.009151 0.005335 16.836818\nK Na Cl\n1 4 5\ndirect\n0.000000 0.000000 0.000000 K\n0.595498 0.595501 0.595499 Na\n0.198477 0.198478 0.198477 Na\n0.801521 0.801525 0.801523 Na\n0.404500 0.404502 0.404501 Na\n0.706194 0.706197 0.706196 Cl\n0.499999 0.500001 0.500000 Cl\n0.103011 0.103011 0.103011 Cl\n0.293804 0.293805 0.293805 Cl\n0.896987 0.896991 0.896989 Cl\n",
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"volume": 235.82766889865403,
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{
"id": "jvasp-13030",
"created_at": "2022-09-04T14:37:02.513000Z",
"updated_at": "2022-09-04T14:37:02.513016Z",
"structure_string": "Li2 Au2 I8\n1.0\n0.000000 7.145335 -0.012078\n4.341772 0.000000 0.000000\n0.000000 -6.602041 -12.946146\nLi Au I\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.800499 0.009748 0.117933 I\n0.199500 0.509748 0.382067 I\n0.199500 0.990252 0.882067 I\n0.800500 0.490252 0.617933 I\n0.308609 0.651410 0.142532 I\n0.691391 0.151410 0.357468 I\n0.691391 0.348590 0.857469 I\n0.308609 0.848589 0.642532 I\n",
"nsites": 12,
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"density": 5.878482357343805,
"density_atomic": 0.02985224065260513,
"volume": 401.9798761388047,
"volume_molar": 20.173161639960394,
"formula_full": "Li2 Au2 I8",
"formula_reduced": "LiAuI4",
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"spacegroup": 14
},
{
"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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"formula_anonymous": "AB2C3",
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"spacegroup": 164
},
{
"id": "jvasp-102635",
"created_at": "2022-09-04T14:36:56.740408Z",
"updated_at": "2022-09-04T14:36:56.740435Z",
"structure_string": "Yb1 Zn2 Ge2\n1.0\n3.941406 -0.054050 -4.690245\n-0.564407 3.901160 -4.690245\n0.047445 0.054050 6.126241\nYb Zn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750001 0.250000 0.500002 Zn\n0.250000 0.750000 0.500001 Zn\n0.383991 0.383991 0.000001 Ge\n0.616010 0.616009 0.000001 Ge\n",
"nsites": 5,
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"density": 7.766201921020978,
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"volume": 96.03293899375504,
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"formula_full": "Yb1 Zn2 Ge2",
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},
{
"id": "jvasp-12525",
"created_at": "2022-09-04T14:36:47.808237Z",
"updated_at": "2022-09-04T14:36:47.808254Z",
"structure_string": "Hg6 S4 Cl4\n1.0\n7.392435 0.000000 -2.613621\n-3.696218 6.402037 -2.613621\n0.000000 0.000000 7.840862\nHg S Cl\n6 4 4\ndirect\n0.750000 0.945212 0.195212 Hg\n0.304789 0.250000 0.554788 Hg\n0.554789 0.304789 0.250000 Hg\n0.195212 0.750000 0.945212 Hg\n0.945212 0.195212 0.750000 Hg\n0.250000 0.554789 0.304789 Hg\n-0.000000 0.964441 0.500000 S\n0.500000 -0.000000 0.964440 S\n0.964441 0.500000 0.000000 S\n0.535560 0.535560 0.535560 S\n-0.000000 0.478691 0.500000 Cl\n0.500000 -0.000000 0.478691 Cl\n0.021309 0.021309 0.021309 Cl\n0.478691 0.500000 0.000000 Cl\n",
"nsites": 14,
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"elements": [
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"S",
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],
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"density": 6.594209523888969,
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"volume": 371.08167190408506,
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"formula_full": "Hg6 S4 Cl4",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 199
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{
"id": "jvasp-7704",
"created_at": "2022-09-04T14:36:47.804429Z",
"updated_at": "2022-09-04T14:36:47.804449Z",
"structure_string": "Lu2 Cd6\n1.0\n4.795194 -0.000000 -0.000000\n-0.000000 5.933032 -2.389518\n-0.000000 -0.031508 6.396068\nLu Cd\n2 6\ndirect\n0.749999 0.369663 0.630337 Lu\n0.250000 0.630336 0.369663 Lu\n0.749999 0.821217 0.178782 Cd\n0.250000 0.178782 0.821218 Cd\n0.749999 0.314157 0.121203 Cd\n0.250000 0.685843 0.878796 Cd\n0.250000 0.121203 0.314157 Cd\n0.749999 0.878796 0.685843 Cd\n",
"nsites": 8,
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"elements": [
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"density": 9.366669953694648,
"density_atomic": 0.04405107765178059,
"volume": 181.60736187294233,
"volume_molar": 13.67081370313895,
"formula_full": "Lu2 Cd6",
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"spacegroup": 63
},
{
"id": "jvasp-107855",
"created_at": "2022-09-04T14:36:47.799975Z",
"updated_at": "2022-09-04T14:36:47.800002Z",
"structure_string": "Na2 Li1 Tl1 Cl6\n1.0\n6.198272 -0.000000 3.578574\n2.066091 5.843787 3.578574\n-0.000000 -0.000000 7.157148\nNa Li Tl Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tl\n0.744573 0.255427 0.255426 Cl\n0.255427 0.255427 0.744573 Cl\n0.255426 0.744574 0.744573 Cl\n0.255426 0.744574 0.255426 Cl\n0.744573 0.255427 0.744573 Cl\n0.744573 0.744574 0.255426 Cl\n",
"nsites": 10,
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"density_atomic": 0.03857402819289719,
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"formula_full": "Na2 Li1 Tl1 Cl6",
"formula_reduced": "Na2LiTlCl6",
"formula_anonymous": "ABC2D6",
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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",
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"density_atomic": 0.0252275190300743,
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"spacegroup": 63
},
{
"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",
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},
{
"id": "jvasp-107106",
"created_at": "2022-09-04T14:37:02.722121Z",
"updated_at": "2022-09-04T14:37:02.722146Z",
"structure_string": "K2 Na1 Nd1 I6\n1.0\n7.496751 -0.000000 4.328251\n2.498917 7.068005 4.328251\n-0.000000 -0.000000 8.656503\nK Na Nd I\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.748616 0.251384 0.251384 I\n0.251384 0.251384 0.748615 I\n0.251385 0.748615 0.748615 I\n0.251385 0.748615 0.251384 I\n0.748616 0.251384 0.748615 I\n0.748616 0.748615 0.251384 I\n",
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{
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"created_at": "2022-09-04T14:37:02.723007Z",
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"structure_string": "Sm2 S2 F2\n1.0\n3.877006 0.000000 0.000000\n0.000000 3.877006 0.000000\n0.000000 0.000000 6.903437\nSm S F\n2 2 2\ndirect\n0.000000 0.500000 0.771585 Sm\n0.500000 0.000000 0.228415 Sm\n0.500000 0.000000 0.646094 S\n0.000000 0.500000 0.353906 S\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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}