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{
"id": "jvasp-103084",
"created_at": "2022-09-04T14:37:12.243390Z",
"updated_at": "2022-09-04T14:37:12.243418Z",
"structure_string": "In1 Sb1\n1.0\n4.459600 -0.027865 -0.591587\n-3.425382 2.855796 -0.591587\n0.010191 0.027865 4.498656\nIn Sb\n1 1\ndirect\n0.750000 0.250000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n",
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"volume": 57.01154531491072,
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{
"id": "jvasp-107361",
"created_at": "2022-09-04T14:37:01.188795Z",
"updated_at": "2022-09-04T14:37:01.188816Z",
"structure_string": "Be4 Cu1 Si1\n1.0\n3.741254 -0.000000 2.160014\n1.247085 3.527288 2.160014\n0.000000 -0.000000 4.320028\nBe Cu Si\n4 1 1\ndirect\n0.624904 0.624906 0.125284 Be\n0.624905 0.125284 0.624906 Be\n0.125283 0.624906 0.624905 Be\n0.624904 0.624906 0.624905 Be\n0.249999 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Si\n",
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"volume": 57.009164566586136,
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"formula_full": "Be4 Cu1 Si1",
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{
"id": "jvasp-65195",
"created_at": "2022-09-04T14:35:58.845995Z",
"updated_at": "2022-09-04T14:35:58.846015Z",
"structure_string": "Hf1 Sc1 Be1\n1.0\n1.591454 -2.756478 0.000000\n1.591454 2.756478 -0.000000\n0.000000 0.000000 6.496898\nHf Sc Be\n1 1 1\ndirect\n0.333332 0.666666 0.702824 Hf\n0.666666 0.333332 0.299970 Sc\n0.000000 -0.000000 0.997206 Be\n",
"nsites": 3,
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"elements": [
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"Be"
],
"chemical_system": "Be-Hf-Sc",
"density": 6.771877683784118,
"density_atomic": 0.05263039019240669,
"volume": 57.001287450702364,
"volume_molar": 11.442325884311707,
"formula_full": "Hf1 Sc1 Be1",
"formula_reduced": "HfScBe",
"formula_anonymous": "ABC",
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"spacegroup": 156
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{
"id": "jvasp-120318",
"created_at": "2022-09-04T14:38:47.679610Z",
"updated_at": "2022-09-04T14:38:47.679644Z",
"structure_string": "Mg1 Br1\n1.0\n3.637005 0.868648 0.167850\n-1.054260 -3.552944 -0.450561\n0.572731 -1.512125 -4.921911\nMg Br\n1 1\ndirect\n0.127939 0.980666 0.936962 Mg\n0.916999 0.562270 0.563130 Br\n",
"nsites": 2,
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"elements": [
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"Br"
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"chemical_system": "Br-Mg",
"density": 3.035791641817086,
"density_atomic": 0.03508711261286808,
"volume": 57.000985577436964,
"volume_molar": 17.16339793030276,
"formula_full": "Mg1 Br1",
"formula_reduced": "MgBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.12956,
"spacegroup": 160
},
{
"id": "jvasp-114464",
"created_at": "2022-09-04T14:38:41.872450Z",
"updated_at": "2022-09-04T14:38:41.872477Z",
"structure_string": "B2 Br1\n1.0\n5.315384 0.000000 0.000000\n0.000000 3.315730 0.000000\n0.000000 0.000000 3.234186\nB Br\n2 1\ndirect\n0.007229 0.000000 0.753345 B\n0.007229 0.000000 0.246656 B\n0.385542 0.000000 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "B-Br",
"density": 2.957655431066766,
"density_atomic": 0.052631101387677404,
"volume": 57.00051720183827,
"volume_molar": 11.442171266075714,
"formula_full": "B2 Br1",
"formula_reduced": "B2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 2.810013090555556,
"spacegroup": 25
},
{
"id": "jvasp-14011",
"created_at": "2022-09-04T14:38:03.965864Z",
"updated_at": "2022-09-04T14:38:03.965882Z",
"structure_string": "K1 C1 N1\n1.0\n3.849694 0.025193 0.192639\n0.191306 3.845002 0.202335\n0.033552 0.022055 3.854863\nK C N\n1 1 1\ndirect\n0.054125 0.008986 0.008986 K\n0.624352 0.579461 0.579460 C\n0.457523 0.412553 0.412552 N\n",
"nsites": 3,
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"elements": [
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],
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"density": 1.8969555115643342,
"density_atomic": 0.05263123844193962,
"volume": 57.00036876976519,
"volume_molar": 11.442141470114468,
"formula_full": "K1 C1 N1",
"formula_reduced": "KCN",
"formula_anonymous": "ABC",
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"spacegroup": 160
},
{
"id": "jvasp-67661",
"created_at": "2022-09-04T14:35:55.616186Z",
"updated_at": "2022-09-04T14:35:55.616208Z",
"structure_string": "Sr1 Be1 Cu1\n1.0\n-1.625837 1.625837 5.390771\n1.625837 -1.625837 5.390771\n1.625837 1.625837 -5.390771\nSr Be Cu\n1 1 1\ndirect\n0.666272 0.666272 0.000000 Sr\n0.948007 0.948007 0.000000 Be\n0.385721 0.385721 0.000000 Cu\n",
"nsites": 3,
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"Be",
"Cu"
],
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"density": 4.666460320753949,
"density_atomic": 0.05263278786416712,
"volume": 56.99869077317919,
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"formula_full": "Sr1 Be1 Cu1",
"formula_reduced": "SrBeCu",
"formula_anonymous": "ABC",
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"spacegroup": 107
},
{
"id": "jvasp-72962",
"created_at": "2022-09-04T14:36:02.336971Z",
"updated_at": "2022-09-04T14:36:02.336999Z",
"structure_string": "Sc1 Be2 Ge1\n1.0\n-1.913376 1.913376 3.892125\n1.913376 -1.913376 3.892125\n1.913376 1.913376 -3.892125\nSc Be Ge\n1 2 1\ndirect\n0.750001 0.250000 0.500001 Sc\n0.000000 0.000000 0.000000 Be\n0.499999 0.499999 0.000000 Be\n0.250000 0.750001 0.500001 Ge\n",
"nsites": 4,
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"elements": [
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"Ge"
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"density": 3.9511753700793184,
"density_atomic": 0.07017987267415864,
"volume": 56.996398647968256,
"volume_molar": 8.581008386778462,
"formula_full": "Sc1 Be2 Ge1",
"formula_reduced": "ScBe2Ge",
"formula_anonymous": "ABC2",
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"spacegroup": 139
},
{
"id": "jvasp-71924",
"created_at": "2022-09-04T14:35:41.789568Z",
"updated_at": "2022-09-04T14:35:41.789583Z",
"structure_string": "Be1 Ir2 Se1\n1.0\n-1.812699 1.812699 4.336261\n1.812699 -1.812699 4.336261\n1.812699 1.812699 -4.336261\nBe Ir Se\n1 2 1\ndirect\n0.750000 0.250000 0.500000 Be\n0.000000 0.000000 0.000000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
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"Ir",
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],
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"density": 13.763784793537793,
"density_atomic": 0.07018320471147116,
"volume": 56.99369267112159,
"volume_molar": 8.580600992441866,
"formula_full": "Be1 Ir2 Se1",
"formula_reduced": "BeIr2Se",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.213827916666666,
"spacegroup": 119
},
{
"id": "jvasp-102854",
"created_at": "2022-09-04T14:36:45.526324Z",
"updated_at": "2022-09-04T14:36:45.526347Z",
"structure_string": "Ca1 Zn1\n1.0\n3.485788 -0.283580 2.596129\n1.144570 3.304707 2.596129\n-0.434631 -0.283580 4.324546\nCa Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 2,
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],
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"density": 3.073463787786849,
"density_atomic": 0.03509215648793013,
"volume": 56.992792696792385,
"volume_molar": 17.160930996279188,
"formula_full": "Ca1 Zn1",
"formula_reduced": "CaZn",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-125",
"created_at": "2022-09-04T14:37:45.244301Z",
"updated_at": "2022-09-04T14:37:45.244314Z",
"structure_string": "Pt1 S2\n1.0\n1.795013 -3.109054 0.000000\n1.795013 3.109054 -0.000000\n0.000000 0.000000 5.105588\nPt S\n1 2\ndirect\n0.000000 0.000000 0.000000 Pt\n0.666666 0.333332 0.241371 S\n0.333332 0.666666 0.758629 S\n",
"nsites": 3,
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"elements": [
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"density": 7.5532859450326075,
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"volume": 56.98645288183832,
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"formula_full": "Pt1 S2",
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"spacegroup": 164
},
{
"id": "jvasp-56735",
"created_at": "2022-09-04T14:38:16.702407Z",
"updated_at": "2022-09-04T14:38:16.702438Z",
"structure_string": "Li2 In1 Ir1\n1.0\n3.740737 -0.000000 2.159716\n1.246913 3.526801 2.159716\n-0.000000 -0.000000 4.319431\nLi In Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750001 Li\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500001 Ir\n",
"nsites": 4,
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"elements": [
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"density": 9.351411103344013,
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"volume": 56.9855404437852,
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"formula_full": "Li2 In1 Ir1",
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"formula_anonymous": "ABC2",
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]
}