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{
"id": "jvasp-68970",
"created_at": "2022-09-04T14:35:56.465124Z",
"updated_at": "2022-09-04T14:35:56.465150Z",
"structure_string": "Ba1 Cd2 Se1\n1.0\n4.277225 0.000000 0.000000\n0.000000 4.277225 0.000000\n0.000000 -0.000000 7.105124\nBa Cd Se\n1 2 1\ndirect\n0.499999 0.499999 0.684527 Ba\n0.000000 0.000000 0.120314 Cd\n0.499999 0.499999 0.166954 Cd\n0.000000 0.000000 0.528203 Se\n",
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{
"id": "jvasp-91402",
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"updated_at": "2022-09-04T14:35:53.439367Z",
"structure_string": "Ba4 Mg6 F20\n1.0\n5.697595 0.000000 -1.832872\n-0.902879 7.260793 -2.806652\n0.004954 0.010640 9.787492\nBa Mg F\n4 6 20\ndirect\n0.717436 0.315029 0.434875 Ba\n0.282562 0.684971 0.565124 Ba\n0.614027 0.719592 0.228056 Ba\n0.385972 0.280408 0.771944 Ba\n0.253734 -0.000000 0.000000 Mg\n0.177197 0.016179 0.354395 Mg\n0.746265 -0.000000 0.000000 Mg\n0.073825 0.453853 0.147651 Mg\n0.926173 0.546147 0.852348 Mg\n0.822801 0.983821 0.645605 Mg\n0.866345 0.256602 0.732691 F\n0.780513 0.500000 0.000000 F\n0.219486 0.500000 0.000000 F\n0.517107 0.180965 0.034215 F\n0.482891 0.819035 0.965785 F\n0.236520 0.281027 0.473041 F\n0.763478 0.718973 0.526959 F\n0.133653 0.743397 0.267309 F\n0.021788 0.181971 0.043576 F\n0.089840 0.526911 0.704154 F\n0.614313 0.526911 0.704154 F\n0.910158 0.473089 0.295845 F\n0.385686 0.473089 0.295845 F\n-0.000000 -0.000000 0.500000 F\n0.636347 0.973910 0.778625 F\n0.857722 0.026090 0.221374 F\n0.363651 0.026090 0.221374 F\n0.142276 0.973910 0.778625 F\n0.978210 0.818028 0.956424 F\n0.499999 -0.000000 0.500000 F\n",
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"elements": [
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"density": 4.406373880564509,
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"volume": 405.15300526015443,
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"formula_full": "Ba4 Mg6 F20",
"formula_reduced": "Ba2Mg3F10",
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"spacegroup": 12
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{
"id": "jvasp-3762",
"created_at": "2022-09-04T14:35:42.651640Z",
"updated_at": "2022-09-04T14:35:42.651664Z",
"structure_string": "K2 Pd1 Br4\n1.0\n7.373936 0.000000 0.000000\n0.000000 7.373936 0.000000\n0.000000 0.000000 4.230938\nK Pd Br\n2 1 4\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pd\n0.762620 0.762620 0.000000 Br\n0.237381 0.237381 0.000000 Br\n0.237381 0.762620 0.000000 Br\n0.762620 0.237381 0.000000 Br\n",
"nsites": 7,
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"elements": [
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"Pd",
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],
"chemical_system": "Br-K-Pd",
"density": 3.6395243461177924,
"density_atomic": 0.03042724636118296,
"volume": 230.05696660510597,
"volume_molar": 19.791934795922394,
"formula_full": "K2 Pd1 Br4",
"formula_reduced": "K2PdBr4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-91557",
"created_at": "2022-09-04T14:36:04.373484Z",
"updated_at": "2022-09-04T14:36:04.373511Z",
"structure_string": "K4 Cd2 Sn2\n1.0\n-6.466182 0.000000 0.000000\n0.000000 -4.255238 -5.396599\n0.000000 -4.255238 5.396599\nK Cd Sn\n4 2 2\ndirect\n0.250000 0.685520 0.023209 K\n0.750000 0.976792 0.314481 K\n0.250000 0.033213 0.675596 K\n0.750000 0.324404 0.966787 K\n0.500000 0.505071 0.494929 Cd\n0.000000 0.505071 0.494929 Cd\n0.250000 0.233844 0.223914 Sn\n0.750000 0.776086 0.766157 Sn\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cd-K-Sn",
"density": 3.4590895139721884,
"density_atomic": 0.02693816835741555,
"volume": 296.9763902970692,
"volume_molar": 22.35542030957061,
"formula_full": "K4 Cd2 Sn2",
"formula_reduced": "K2CdSn",
"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-64512",
"created_at": "2022-09-04T14:35:42.256788Z",
"updated_at": "2022-09-04T14:35:42.256815Z",
"structure_string": "Ba4 Hg1 Sb1\n1.0\n-0.000000 4.998321 4.998321\n4.998321 0.000000 4.998321\n4.998321 4.998321 -0.000000\nBa Hg Sb\n4 1 1\ndirect\n0.120928 0.626357 0.626357 Ba\n0.626357 0.626357 0.626357 Ba\n0.626357 0.120928 0.626357 Ba\n0.626357 0.626357 0.120928 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.795525098522649,
"density_atomic": 0.02402419384676843,
"volume": 249.7482345617636,
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"formula_full": "Ba4 Hg1 Sb1",
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"spacegroup": 216
},
{
"id": "jvasp-74804",
"created_at": "2022-09-04T14:35:46.376331Z",
"updated_at": "2022-09-04T14:35:46.376364Z",
"structure_string": "Be1 Zn1 In4\n1.0\n0.000000 4.313014 4.313014\n4.313014 -0.000000 4.313014\n4.313014 4.313014 -0.000000\nBe Zn In\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Zn\n0.124685 0.625104 0.625104 In\n0.625104 0.625104 0.625104 In\n0.625104 0.124685 0.625104 In\n0.625104 0.625104 0.124685 In\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.037391996218586125,
"volume": 160.46214716446806,
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"formula_full": "Be1 Zn1 In4",
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"spacegroup": 216
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{
"id": "jvasp-94733",
"created_at": "2022-09-04T14:35:46.498717Z",
"updated_at": "2022-09-04T14:35:46.498738Z",
"structure_string": "Ca1 Mg6 Sn1\n1.0\n6.725296 -0.070992 0.000000\n-3.424129 5.788782 0.000000\n0.000000 0.000000 5.102224\nCa Mg Sn\n1 6 1\ndirect\n0.180054 0.319946 0.250000 Ca\n0.164607 0.815259 0.250000 Mg\n0.684741 0.335394 0.250000 Mg\n0.659833 0.840167 0.250000 Mg\n0.332338 0.681999 0.749999 Mg\n0.818001 0.167662 0.749999 Mg\n0.820587 0.679413 0.749999 Mg\n0.339843 0.160157 0.749999 Sn\n",
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"elements": [
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],
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"density": 2.5625170518075313,
"density_atomic": 0.04052771245617286,
"volume": 197.39579451101005,
"volume_molar": 14.859315749716725,
"formula_full": "Ca1 Mg6 Sn1",
"formula_reduced": "CaMg6Sn",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-64544",
"created_at": "2022-09-04T14:35:56.793681Z",
"updated_at": "2022-09-04T14:35:56.793708Z",
"structure_string": "Ba4 Zn1 Te1\n1.0\n-0.000000 5.043025 5.043025\n5.043025 0.000000 5.043025\n5.043025 5.043025 0.000000\nBa Zn Te\n4 1 1\ndirect\n0.128550 0.623817 0.623817 Ba\n0.623817 0.623817 0.623817 Ba\n0.623817 0.128550 0.623817 Ba\n0.623817 0.623817 0.128550 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Te\n",
"nsites": 6,
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"elements": [
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"Zn",
"Te"
],
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"density": 4.805461974386776,
"density_atomic": 0.023390951658053452,
"volume": 256.5094438102613,
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"formula_full": "Ba4 Zn1 Te1",
"formula_reduced": "Ba4ZnTe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-14840",
"created_at": "2022-09-04T14:35:41.480343Z",
"updated_at": "2022-09-04T14:35:41.480364Z",
"structure_string": "Mg2\n1.0\n1.589411 -2.752940 -0.000000\n1.589411 2.752940 0.000000\n0.000000 0.000000 5.170851\nMg\n2\ndirect\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n",
"nsites": 2,
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"elements": [
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"density_atomic": 0.04419824408268074,
"volume": 45.250666435043016,
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"formula_full": "Mg2",
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"formula_anonymous": "A",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-74985",
"created_at": "2022-09-04T14:35:49.525418Z",
"updated_at": "2022-09-04T14:35:49.525439Z",
"structure_string": "Na1 Mg2 Be1\n1.0\n-2.383685 2.383685 3.371404\n2.383685 -2.383685 3.371404\n2.383685 2.383685 -3.371404\nNa Mg Be\n1 2 1\ndirect\n0.250000 0.750001 0.500001 Na\n0.000000 0.000000 0.000000 Mg\n0.499999 0.499999 0.000000 Mg\n0.750001 0.250000 0.500001 Be\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Na1 Mg2 Be1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-94242",
"created_at": "2022-09-04T14:35:47.654445Z",
"updated_at": "2022-09-04T14:35:47.654467Z",
"structure_string": "Ba1 Mg6 Co1\n1.0\n8.097855 -1.110347 0.000000\n-5.010516 6.457774 0.000000\n0.000000 0.000000 4.460337\nBa Mg Co\n1 6 1\ndirect\n0.275853 0.224147 0.750001 Ba\n0.210094 0.796659 0.250000 Mg\n0.703339 0.289905 0.250000 Mg\n0.681376 0.818622 0.250000 Mg\n0.317569 0.661271 0.750001 Mg\n0.838727 0.182429 0.750001 Mg\n0.870650 0.629347 0.750001 Mg\n0.102384 0.397615 0.250000 Co\n",
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"volume": 208.43469730104638,
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"formula_full": "Ba1 Mg6 Co1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-100900",
"created_at": "2022-09-04T14:36:42.793812Z",
"updated_at": "2022-09-04T14:36:42.793842Z",
"structure_string": "K2 Y1 Hg1 F6\n1.0\n5.721788 -0.000000 3.303476\n1.907263 5.394553 3.303476\n-0.000000 -0.000000 6.606951\nK Y Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500001 Hg\n0.769185 0.230815 0.230816 F\n0.230816 0.230815 0.769185 F\n0.230816 0.769184 0.769185 F\n0.230816 0.769184 0.230817 F\n0.769185 0.230815 0.769185 F\n0.769185 0.769184 0.230817 F\n",
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"volume": 203.93337785944533,
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"formula_anonymous": "ABC2D6",
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}