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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=3867",
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"results": [
{
"id": "jvasp-23901",
"created_at": "2022-09-04T14:37:40.646693Z",
"updated_at": "2022-09-04T14:37:40.646713Z",
"structure_string": "Ca8 Cl12 O2\n1.0\n4.521171 -7.830898 0.000000\n4.521171 7.830898 -0.000000\n0.000000 -0.000000 6.830670\nCa Cl O\n8 12 2\ndirect\n0.802138 0.197862 0.500527 Ca\n0.197862 0.395725 0.000527 Ca\n0.604275 0.802138 0.000527 Ca\n0.395725 0.197862 0.500527 Ca\n0.802138 0.604275 0.500527 Ca\n0.197862 0.802138 0.000527 Ca\n0.666667 0.333333 0.072033 Ca\n0.333333 0.666667 0.572033 Ca\n0.536066 0.463933 0.791557 Cl\n0.463933 0.927868 0.291557 Cl\n0.072132 0.536066 0.291557 Cl\n0.927868 0.463933 0.791557 Cl\n0.536066 0.072132 0.791557 Cl\n0.463933 0.536066 0.291557 Cl\n0.727070 0.863535 0.615261 Cl\n0.863535 0.727070 0.115261 Cl\n0.272930 0.136465 0.115261 Cl\n0.136465 0.272930 0.615261 Cl\n0.863535 0.136465 0.115261 Cl\n0.136465 0.863535 0.615261 Cl\n0.666667 0.333333 0.394441 O\n0.333333 0.666667 0.894441 O\n",
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"spacegroup": 186
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{
"id": "jvasp-104759",
"created_at": "2022-09-04T14:36:55.292026Z",
"updated_at": "2022-09-04T14:36:55.292055Z",
"structure_string": "Ca4 Cd3 Au1\n1.0\n3.731226 -0.000000 0.000000\n0.000000 3.731226 0.000000\n-0.000000 -0.000000 15.168946\nCa Cd Au\n4 3 1\ndirect\n0.500001 0.500001 0.113598 Ca\n0.500001 0.500001 0.371911 Ca\n0.500001 0.500001 0.628090 Ca\n0.500001 0.500001 0.886403 Ca\n0.000000 0.000000 0.245146 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.754854 Cd\n0.000000 0.000000 0.000000 Au\n",
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"elements": [
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],
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"density": 5.46097346951593,
"density_atomic": 0.03788187543515545,
"volume": 211.18278617683683,
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"formula_full": "Ca4 Cd3 Au1",
"formula_reduced": "Ca4Cd3Au",
"formula_anonymous": "AB3C4",
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"spacegroup": 123
},
{
"id": "jvasp-26395",
"created_at": "2022-09-04T14:37:58.663683Z",
"updated_at": "2022-09-04T14:37:58.663721Z",
"structure_string": "Ca4 Bi2 O1\n1.0\n4.568621 0.000000 -1.255954\n-0.345273 4.555555 -1.255954\n-0.011940 -0.012879 8.893883\nCa Bi O\n4 2 1\ndirect\n0.337432 0.337432 0.674865 Ca\n0.000000 0.500000 0.000000 Ca\n0.662567 0.662567 0.325135 Ca\n0.500000 0.000000 0.000000 Ca\n0.141155 0.141155 0.282312 Bi\n0.858845 0.858845 0.717689 Bi\n0.500000 0.500001 0.000001 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 5.335358196604386,
"density_atomic": 0.03784662088055345,
"volume": 184.9570671604338,
"volume_molar": 15.911964185670088,
"formula_full": "Ca4 Bi2 O1",
"formula_reduced": "Ca4Bi2O",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.1637805400000002,
"spacegroup": 139
},
{
"id": "jvasp-65224",
"created_at": "2022-09-04T14:35:50.254503Z",
"updated_at": "2022-09-04T14:35:50.254535Z",
"structure_string": "Ca4 Be1 Zn1\n1.0\n0.000000 4.601113 4.601113\n4.601113 0.000000 4.601113\n4.601113 4.601113 -0.000000\nCa Be Zn\n4 1 1\ndirect\n0.124070 0.625310 0.625310 Ca\n0.625310 0.625310 0.625310 Ca\n0.625310 0.124070 0.625310 Ca\n0.625310 0.625310 0.124070 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Zn\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Be",
"Zn"
],
"chemical_system": "Be-Ca-Zn",
"density": 2.000805579290526,
"density_atomic": 0.03079871213788124,
"volume": 194.81334067278186,
"volume_molar": 19.553222657622094,
"formula_full": "Ca4 Be1 Zn1",
"formula_reduced": "Ca4BeZn",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-65062",
"created_at": "2022-09-04T14:35:41.797597Z",
"updated_at": "2022-09-04T14:35:41.797626Z",
"structure_string": "Ca4 Be1 W1\n1.0\n-0.000000 4.326758 4.326758\n4.326758 -0.000000 4.326758\n4.326758 4.326758 0.000000\nCa Be W\n4 1 1\ndirect\n0.126517 0.624495 0.624495 Ca\n0.624495 0.624495 0.624495 Ca\n0.624495 0.126517 0.624495 Ca\n0.624495 0.624495 0.126517 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 W\n",
"nsites": 6,
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"elements": [
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"Be",
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],
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"density_atomic": 0.037036798494105606,
"volume": 162.00104339350221,
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"formula_full": "Ca4 Be1 W1",
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"spacegroup": 216
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{
"id": "jvasp-65247",
"created_at": "2022-09-04T14:36:21.320060Z",
"updated_at": "2022-09-04T14:36:21.320086Z",
"structure_string": "Ca4 Be1 V1\n1.0\n-0.000000 4.433804 4.433804\n4.433804 0.000000 4.433804\n4.433804 4.433804 0.000000\nCa Be V\n4 1 1\ndirect\n0.126318 0.624560 0.624560 Ca\n0.624560 0.624560 0.624560 Ca\n0.624560 0.126318 0.624560 Ca\n0.624560 0.624560 0.126318 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 V\n",
"nsites": 6,
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"elements": [
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"Be",
"V"
],
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"density_atomic": 0.03441848754452742,
"volume": 174.32491745134823,
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"formula_full": "Ca4 Be1 V1",
"formula_reduced": "Ca4BeV",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-65128",
"created_at": "2022-09-04T14:36:18.123303Z",
"updated_at": "2022-09-04T14:36:18.123334Z",
"structure_string": "Ca4 Be1 Te1\n1.0\n0.000000 4.606043 4.606043\n4.606043 0.000000 4.606043\n4.606043 4.606043 -0.000000\nCa Be Te\n4 1 1\ndirect\n0.125033 0.624989 0.624989 Ca\n0.624989 0.624989 0.624989 Ca\n0.624989 0.125033 0.624989 Ca\n0.624989 0.624989 0.125033 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Te\n",
"nsites": 6,
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"elements": [
"Ca",
"Be",
"Te"
],
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"density": 2.522787708797992,
"density_atomic": 0.030699923312873783,
"volume": 195.44022761398708,
"volume_molar": 19.616142680964487,
"formula_full": "Ca4 Be1 Te1",
"formula_reduced": "Ca4BeTe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.243039257777778,
"spacegroup": 216
},
{
"id": "jvasp-74231",
"created_at": "2022-09-04T14:35:57.509585Z",
"updated_at": "2022-09-04T14:35:57.509606Z",
"structure_string": "Ca4 Be1 Rh1\n1.0\n-0.000000 4.243119 4.243119\n4.243119 0.000000 4.243119\n4.243119 4.243119 -0.000000\nCa Be Rh\n4 1 1\ndirect\n0.127639 0.624121 0.624121 Ca\n0.624121 0.624121 0.624121 Ca\n0.624121 0.127639 0.624121 Ca\n0.624121 0.624121 0.127639 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 6,
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"elements": [
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"Be",
"Rh"
],
"chemical_system": "Be-Ca-Rh",
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"density_atomic": 0.039270426592265525,
"volume": 152.78672835150013,
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"formula_full": "Ca4 Be1 Rh1",
"formula_reduced": "Ca4BeRh",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-65300",
"created_at": "2022-09-04T14:35:48.228562Z",
"updated_at": "2022-09-04T14:35:48.228582Z",
"structure_string": "Ca4 Be1 Pt1\n1.0\n-0.000000 4.226766 4.226766\n4.226766 0.000000 4.226766\n4.226766 4.226766 0.000000\nCa Be Pt\n4 1 1\ndirect\n0.127796 0.624069 0.624069 Ca\n0.624069 0.624069 0.624069 Ca\n0.624069 0.127796 0.624069 Ca\n0.624069 0.624069 0.127796 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.0066610618421485,
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"formula_full": "Ca4 Be1 Pt1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-70854",
"created_at": "2022-09-04T14:35:50.728979Z",
"updated_at": "2022-09-04T14:35:50.729006Z",
"structure_string": "Ca4 Be1 P1\n1.0\n0.000000 4.430889 4.430889\n4.430889 0.000000 4.430889\n4.430889 4.430889 0.000000\nCa Be P\n4 1 1\ndirect\n0.126953 0.624350 0.624350 Ca\n0.624350 0.624350 0.624350 Ca\n0.624350 0.126953 0.624350 Ca\n0.624350 0.624350 0.126953 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 P\n",
"nsites": 6,
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],
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"volume": 173.98131422473733,
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"formula_full": "Ca4 Be1 P1",
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"spacegroup": 216
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{
"id": "jvasp-71153",
"created_at": "2022-09-04T14:36:21.662982Z",
"updated_at": "2022-09-04T14:36:21.663003Z",
"structure_string": "Ca4 Be1 Nb1\n1.0\n0.000000 4.453690 4.453690\n4.453690 0.000000 4.453690\n4.453690 4.453690 0.000000\nCa Be Nb\n4 1 1\ndirect\n0.624886 0.125341 0.624886 Ca\n0.125341 0.624886 0.624886 Ca\n0.624886 0.624886 0.624886 Ca\n0.624886 0.624886 0.125341 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Nb\n",
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"volume": 176.6810410003568,
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"formula_full": "Ca4 Be1 Nb1",
"formula_reduced": "Ca4BeNb",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-70834",
"created_at": "2022-09-04T14:36:10.007169Z",
"updated_at": "2022-09-04T14:36:10.007191Z",
"structure_string": "Ca4 Be1 Ir1\n1.0\n-0.000000 4.160639 4.160639\n4.160639 -0.000000 4.160639\n4.160639 4.160639 -0.000000\nCa Be Ir\n4 1 1\ndirect\n0.128835 0.623722 0.623722 Ca\n0.623722 0.623722 0.623722 Ca\n0.623722 0.128835 0.623722 Ca\n0.623722 0.623722 0.128835 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Ir\n",
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"formula_full": "Ca4 Be1 Ir1",
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}
]
}