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{
"id": "jvasp-109074",
"created_at": "2022-09-04T14:37:49.787849Z",
"updated_at": "2022-09-04T14:37:49.787881Z",
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{
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"structure_string": "Sr2 Zr1 O4\n1.0\n4.136037 0.000000 0.000000\n0.000000 4.136037 -0.000000\n-2.068018 -2.068018 6.408825\nSr Zr O\n2 1 4\ndirect\n0.352925 0.352925 0.705850 Sr\n0.647075 0.647075 0.294149 Sr\n0.000000 0.000000 0.000000 Zr\n0.165470 0.165470 0.330939 O\n0.834530 0.834530 0.669060 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"elements": [
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{
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"updated_at": "2022-09-04T14:36:52.124437Z",
"structure_string": "Sr2 Zr1 Mo1 O6\n1.0\n4.062535 -0.000000 0.000000\n0.000000 4.062535 0.000000\n-0.000000 -0.000000 8.213250\nSr Zr Mo O\n2 1 1 6\ndirect\n0.499999 0.499999 0.254542 Sr\n0.499999 0.499999 0.745458 Sr\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.254942 O\n0.000000 0.000000 0.745058 O\n-0.000000 0.499999 -0.000000 O\n-0.000000 0.499999 0.500000 O\n0.499999 0.000000 -0.000000 O\n0.499999 0.000000 0.500000 O\n",
"nsites": 10,
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"elements": [
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"density": 5.615453196680628,
"density_atomic": 0.07377185882317981,
"volume": 135.55304366084246,
"volume_molar": 8.16319509372019,
"formula_full": "Sr2 Zr1 Mo1 O6",
"formula_reduced": "Sr2ZrMoO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 123
},
{
"id": "jvasp-74423",
"created_at": "2022-09-04T14:35:43.139593Z",
"updated_at": "2022-09-04T14:35:43.139611Z",
"structure_string": "Sr2 Zr1 Be1\n1.0\n5.690901 0.000000 0.000000\n0.000000 5.690901 0.000000\n-0.000000 -0.000000 3.678479\nSr Zr Be\n2 1 1\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.500000 Be\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.033576053566612356,
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"formula_full": "Sr2 Zr1 Be1",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-74854",
"created_at": "2022-09-04T14:35:55.515412Z",
"updated_at": "2022-09-04T14:35:55.515427Z",
"structure_string": "Sr2 Zr1 Be1\n1.0\n-2.699507 2.699507 3.819082\n2.699507 -2.699507 3.819082\n2.699507 2.699507 -3.819082\nSr Zr Be\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500001 Sr\n0.500000 0.500000 0.000000 Zr\n0.750000 0.250000 0.500001 Be\n",
"nsites": 4,
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"elements": [
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"volume": 111.32376619249465,
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"formula_full": "Sr2 Zr1 Be1",
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"spacegroup": 216
},
{
"id": "jvasp-105994",
"created_at": "2022-09-04T14:35:45.620826Z",
"updated_at": "2022-09-04T14:35:45.620856Z",
"structure_string": "Sr2 Zn1 Sb2\n1.0\n4.668938 -0.000000 0.000000\n-2.334469 4.043420 0.000000\n-0.000000 0.000000 8.644102\nSr Zn Sb\n2 1 2\ndirect\n0.333333 0.666667 0.716706 Sr\n0.333333 0.666667 0.283294 Sr\n0.666667 0.333333 0.000000 Zn\n0.666667 0.333333 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 5,
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"volume": 163.18748328180962,
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"formula_full": "Sr2 Zn1 Sb2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 187
},
{
"id": "jvasp-34217",
"created_at": "2022-09-04T14:37:12.810012Z",
"updated_at": "2022-09-04T14:37:12.810039Z",
"structure_string": "Sr2 Zn1 Re1 O6\n1.0\n4.853214 -0.000080 -2.774779\n-1.586427 4.586718 -2.774732\n0.022222 0.031253 5.670707\nSr Zn Re O\n2 1 1 6\ndirect\n0.750006 0.250001 0.500006 Sr\n0.249992 0.749998 0.499991 Sr\n-0.000001 0.000001 0.000001 Zn\n0.500000 0.500001 0.000002 Re\n0.259902 0.259920 0.519814 O\n0.740096 0.740079 0.480183 O\n0.305779 0.213649 -0.000008 O\n0.694221 0.786352 0.000009 O\n0.213667 0.694214 0.000004 O\n0.786332 0.305786 -0.000003 O\n",
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"elements": [
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"Re",
"O"
],
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"density": 6.832462179565143,
"density_atomic": 0.07869534307758153,
"volume": 127.07232231190015,
"volume_molar": 7.652474116623513,
"formula_full": "Sr2 Zn1 Re1 O6",
"formula_reduced": "Sr2ZnReO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.0017552020000005,
"spacegroup": 87
},
{
"id": "jvasp-108890",
"created_at": "2022-09-04T14:38:27.864962Z",
"updated_at": "2022-09-04T14:38:27.864990Z",
"structure_string": "Sr2 Zn1 Pt1\n1.0\n4.587932 -0.000000 2.648844\n1.529311 4.325544 2.648844\n-0.000000 -0.000000 5.297688\nSr Zn Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.749999 0.750000 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.882171102149936,
"density_atomic": 0.03804660480236649,
"volume": 105.13421685793107,
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"formula_full": "Sr2 Zn1 Pt1",
"formula_reduced": "Sr2ZnPt",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-99503",
"created_at": "2022-09-04T14:36:43.619654Z",
"updated_at": "2022-09-04T14:36:43.619673Z",
"structure_string": "Sr2 Zn1 P2\n1.0\n4.231991 0.000000 0.000000\n-2.115996 3.665012 0.000000\n-0.000000 -0.000000 8.320507\nSr Zn P\n2 1 2\ndirect\n0.000000 0.000000 0.705730 Sr\n0.000000 0.000000 0.294271 Sr\n0.666666 0.333333 -0.000000 Zn\n0.666666 0.333333 0.500000 P\n0.333332 0.666666 -0.000000 P\n",
"nsites": 5,
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"elements": [
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"P"
],
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"density": 3.893526237546004,
"density_atomic": 0.038743609400083756,
"volume": 129.05354140776547,
"volume_molar": 15.543571838681046,
"formula_full": "Sr2 Zn1 P2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 187
},
{
"id": "jvasp-2946",
"created_at": "2022-09-04T14:36:48.158465Z",
"updated_at": "2022-09-04T14:36:48.158479Z",
"structure_string": "Sr2 Zn1 N2\n1.0\n3.706652 0.000000 -1.059127\n-0.302632 3.694278 -1.059127\n-0.007927 -0.008602 6.987959\nSr Zn N\n2 1 2\ndirect\n0.658619 0.658620 0.317238 Sr\n0.341380 0.341381 0.682761 Sr\n0.000000 0.000000 0.000000 Zn\n0.856517 0.856519 0.713033 N\n0.143482 0.143483 0.286966 N\n",
"nsites": 5,
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"elements": [
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"N"
],
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"density": 4.665529193424199,
"density_atomic": 0.05228955285964715,
"volume": 95.62139522249761,
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"formula_full": "Sr2 Zn1 N2",
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},
{
"id": "jvasp-11680",
"created_at": "2022-09-04T14:37:58.973966Z",
"updated_at": "2022-09-04T14:37:58.973986Z",
"structure_string": "Sr2 Zn1 Mo1 O6\n1.0\n4.887685 -0.000000 2.821906\n1.629229 4.608154 2.821906\n-0.000000 0.000000 5.643813\nSr Zn Mo O\n2 1 1 6\ndirect\n0.250001 0.250001 0.250000 Sr\n0.750001 0.749999 0.750000 Sr\n0.500000 0.499999 0.500002 Zn\n0.000000 0.000000 0.000000 Mo\n0.240477 0.759523 0.759523 O\n0.240477 0.759523 0.240477 O\n0.759523 0.240477 0.759523 O\n0.240476 0.240477 0.759524 O\n0.759523 0.240477 0.240478 O\n0.759523 0.759523 0.240478 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Mo-O-Sr-Zn",
"density": 5.650906823149068,
"density_atomic": 0.07866783373273427,
"volume": 127.11675821624824,
"volume_molar": 7.655150109331334,
"formula_full": "Sr2 Zn1 Mo1 O6",
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"spacegroup": 225
},
{
"id": "jvasp-99846",
"created_at": "2022-09-04T14:36:09.262826Z",
"updated_at": "2022-09-04T14:36:09.262851Z",
"structure_string": "Sr2 Zn1 In1\n1.0\n4.870321 -0.000000 2.811882\n1.623441 4.591783 2.811882\n-0.000000 -0.000000 5.623762\nSr Zn In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.749999 0.750000 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n",
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"elements": [
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],
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}
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}