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{
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"results": [
{
"id": "jvasp-86167",
"created_at": "2022-09-04T14:35:59.825975Z",
"updated_at": "2022-09-04T14:35:59.826000Z",
"structure_string": "Na6 Zn1 Sn2\n1.0\n5.453021 0.000000 0.000000\n-2.726511 4.976357 -0.700338\n0.000000 0.012227 9.312465\nNa Zn Sn\n6 1 2\ndirect\n0.474358 0.948716 0.280173 Na\n0.171497 0.342994 0.594919 Na\n0.298769 0.597537 0.936390 Na\n0.828503 0.657007 0.405080 Na\n0.525643 0.051285 0.719826 Na\n0.701232 0.402464 0.063610 Na\n0.000000 0.000000 0.000000 Zn\n0.149247 0.298494 0.252574 Sn\n0.850754 0.701508 0.747426 Sn\n",
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"volume": 252.75141365913402,
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"formula_full": "Na6 Zn1 Sn2",
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{
"id": "jvasp-68072",
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"updated_at": "2022-09-04T14:35:59.822980Z",
"structure_string": "Sr1 Be1 Tc2\n1.0\n-2.285538 2.285538 3.232109\n2.285538 -2.285538 3.232109\n2.285538 2.285538 -3.232109\nSr Be Tc\n1 1 2\ndirect\n0.750001 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Tc\n0.250000 0.750001 0.500000 Tc\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.059229369377709555,
"volume": 67.53406362461398,
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"formula_full": "Sr1 Be1 Tc2",
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"spacegroup": 216
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{
"id": "jvasp-48805",
"created_at": "2022-09-04T14:35:59.822443Z",
"updated_at": "2022-09-04T14:35:59.822465Z",
"structure_string": "Li8 Mn2 O4 F4\n1.0\n4.066266 3.516193 -0.000000\n-4.066266 3.516193 -0.000000\n0.000000 0.000000 6.582743\nLi Mn O F\n8 2 4 4\ndirect\n0.165838 0.834161 0.500000 Li\n0.165838 0.834161 0.000000 Li\n0.579755 0.895507 0.250000 Li\n0.104492 0.420244 0.750000 Li\n0.420244 0.104492 0.750000 Li\n0.895507 0.579755 0.250000 Li\n0.834161 0.165838 0.000000 Li\n0.834161 0.165838 0.500000 Li\n0.382382 0.382382 0.250000 Mn\n0.617617 0.617617 0.750000 Mn\n0.252324 0.697357 0.250000 O\n0.302642 0.747675 0.750000 O\n0.747675 0.302642 0.750000 O\n0.697357 0.252324 0.250000 O\n0.799920 0.799920 0.029549 F\n0.200079 0.200079 0.529549 F\n0.799920 0.799920 0.470451 F\n0.200079 0.200079 0.970451 F\n",
"nsites": 18,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.694052561969378,
"density_atomic": 0.09562404686574233,
"volume": 188.23717035603278,
"volume_molar": 6.297726311934049,
"formula_full": "Li8 Mn2 O4 F4",
"formula_reduced": "Li4Mn(OF)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 1.2614105340421455,
"spacegroup": 63
},
{
"id": "jvasp-97393",
"created_at": "2022-09-04T14:35:59.819125Z",
"updated_at": "2022-09-04T14:35:59.819153Z",
"structure_string": "Sn12 Te12 Ir8\n1.0\n9.491172 0.002070 0.007535\n0.007531 9.491169 0.007535\n0.002071 0.002070 9.491175\nSn Te Ir\n12 12 8\ndirect\n0.824097 0.340210 0.499673 Sn\n0.002060 0.676137 0.840676 Sn\n0.323862 0.159324 0.997940 Sn\n0.159324 0.997939 0.323862 Sn\n0.840676 0.002061 0.676138 Sn\n0.676137 0.840676 0.002060 Sn\n0.997939 0.323863 0.159324 Sn\n0.340210 0.499673 0.824097 Sn\n0.500327 0.175903 0.659790 Sn\n0.659789 0.500327 0.175903 Sn\n0.175903 0.659790 0.500327 Sn\n0.499673 0.824097 0.340210 Sn\n0.349971 0.497432 0.154016 Te\n0.000143 0.654226 0.150438 Te\n0.345773 0.849562 0.999857 Te\n0.849561 0.999857 0.345774 Te\n0.999857 0.345774 0.849562 Te\n0.497431 0.154016 0.349971 Te\n0.650029 0.502568 0.845984 Te\n0.154016 0.349971 0.497432 Te\n0.502568 0.845984 0.650029 Te\n0.654226 0.150438 0.000143 Te\n0.150438 0.000143 0.654227 Te\n0.845983 0.650029 0.502569 Te\n0.750125 0.750126 0.750126 Ir\n0.249032 0.248621 0.747592 Ir\n0.248621 0.747591 0.249032 Ir\n0.747591 0.249032 0.248622 Ir\n0.750968 0.751379 0.252409 Ir\n0.751378 0.252409 0.750969 Ir\n0.252409 0.750968 0.751379 Ir\n0.249874 0.249874 0.249875 Ir\n",
"nsites": 32,
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"elements": [
"Sn",
"Te",
"Ir"
],
"chemical_system": "Ir-Sn-Te",
"density": 8.727106684075256,
"density_atomic": 0.03742748736630352,
"volume": 854.9865954616564,
"volume_molar": 16.090155080572725,
"formula_full": "Sn12 Te12 Ir8",
"formula_reduced": "Sn3Te3Ir2",
"formula_anonymous": "A2B3C3",
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"spacegroup": 148
},
{
"id": "jvasp-18402",
"created_at": "2022-09-04T14:35:59.818270Z",
"updated_at": "2022-09-04T14:35:59.818290Z",
"structure_string": "Mo2 H2\n1.0\n1.463076 -2.534122 -0.000000\n1.463076 2.534122 0.000000\n0.000000 -0.000000 5.116431\nMo H\n2 2\ndirect\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.666668 0.333334 0.750000 H\n0.333334 0.666668 0.250000 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mo",
"H"
],
"chemical_system": "H-Mo",
"density": 8.486451932322034,
"density_atomic": 0.10543103465030537,
"volume": 37.93949298958544,
"volume_molar": 5.7119241786579185,
"formula_full": "Mo2 H2",
"formula_reduced": "MoH",
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"spacegroup": 194
},
{
"id": "jvasp-71074",
"created_at": "2022-09-04T14:35:59.810762Z",
"updated_at": "2022-09-04T14:35:59.810787Z",
"structure_string": "Sr2 Be1 Bi1\n1.0\n4.735517 0.000000 0.000000\n0.000000 4.735517 0.000000\n0.000000 0.000000 6.647835\nSr Be Bi\n2 1 1\ndirect\n-0.000000 0.000000 0.875158 Sr\n0.500000 0.500000 0.374844 Sr\n-0.000000 0.000000 0.375167 Be\n0.500000 0.500000 0.874829 Bi\n",
"nsites": 4,
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"elements": [
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"Be",
"Bi"
],
"chemical_system": "Be-Bi-Sr",
"density": 4.380095308892352,
"density_atomic": 0.026831500449249084,
"volume": 149.07850597344978,
"volume_molar": 22.444293681565387,
"formula_full": "Sr2 Be1 Bi1",
"formula_reduced": "Sr2BeBi",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.401280755,
"spacegroup": 123
},
{
"id": "jvasp-64061",
"created_at": "2022-09-04T14:35:59.801189Z",
"updated_at": "2022-09-04T14:35:59.801211Z",
"structure_string": "Ba4 Mn1 Fe1\n1.0\n0.000000 4.897057 4.897057\n4.897057 0.000000 4.897057\n4.897057 4.897057 0.000000\nBa Mn Fe\n4 1 1\ndirect\n0.124591 0.625137 0.625137 Ba\n0.625137 0.625137 0.625137 Ba\n0.625137 0.124591 0.625137 Ba\n0.625137 0.625137 0.124591 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Fe\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Fe"
],
"chemical_system": "Ba-Fe-Mn",
"density": 4.666781478538955,
"density_atomic": 0.025545580582419194,
"volume": 234.87428600974053,
"volume_molar": 23.57410018758594,
"formula_full": "Ba4 Mn1 Fe1",
"formula_reduced": "Ba4MnFe",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.4941744368965515,
"spacegroup": 216
},
{
"id": "jvasp-49960",
"created_at": "2022-09-04T14:35:59.800209Z",
"updated_at": "2022-09-04T14:35:59.800234Z",
"structure_string": "Sm4 As4 O16\n1.0\n0.000000 6.721623 0.012784\n7.085993 0.000000 0.000000\n0.000000 -4.905659 -6.644281\nSm As O\n4 4 16\ndirect\n0.813356 0.851152 0.220722 Sm\n0.186644 0.351152 0.279279 Sm\n0.813356 0.648847 0.720722 Sm\n0.186644 0.148848 0.779279 Sm\n0.312180 0.839083 0.199133 As\n0.687820 0.339083 0.300868 As\n0.312180 0.660917 0.699133 As\n0.687820 0.160917 0.800868 As\n0.891415 0.347277 0.895150 O\n0.165444 0.493533 0.744125 O\n0.384752 0.211423 0.610295 O\n0.834555 0.993533 0.755875 O\n0.108585 0.847276 0.604850 O\n0.354419 0.605805 0.518453 O\n0.645580 0.394195 0.481548 O\n0.834555 0.506466 0.255875 O\n0.165444 0.006467 0.244125 O\n0.615247 0.788576 0.389705 O\n0.615247 0.711423 0.889705 O\n0.108585 0.652723 0.104850 O\n0.384752 0.288576 0.110296 O\n0.354420 0.894194 0.018453 O\n0.891415 0.152723 0.395150 O\n0.645580 0.105805 0.981548 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"As",
"O"
],
"chemical_system": "As-O-Sm",
"density": 6.080141956815428,
"density_atomic": 0.07594490869176464,
"volume": 316.01855099211576,
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"formula_full": "Sm4 As4 O16",
"formula_reduced": "SmAsO4",
"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-42757",
"created_at": "2022-09-04T14:35:59.799098Z",
"updated_at": "2022-09-04T14:35:59.799121Z",
"structure_string": "Li5 Fe7 O3 F13\n1.0\n6.055639 0.115214 0.018189\n-2.926141 5.237106 -0.003743\n-2.979342 -1.790494 9.711324\nLi Fe O F\n5 7 3 13\ndirect\n0.474777 0.731807 0.258415 Li\n0.870398 0.179251 0.566153 Li\n0.095355 0.806726 0.436507 Li\n0.030174 0.768166 0.745514 Li\n0.123759 0.319442 0.930186 Li\n0.932414 0.697367 0.075173 Fe\n0.515439 0.020403 0.013363 Fe\n0.958704 0.247887 0.245402 Fe\n0.512934 0.240885 0.241746 Fe\n0.482627 0.491867 0.521723 Fe\n0.491277 0.281994 0.732806 Fe\n0.487649 0.711007 0.731259 Fe\n0.229603 0.368375 0.621029 O\n0.299059 0.893566 0.133325 O\n0.742522 0.379154 0.121583 O\n0.732487 0.093068 0.374156 F\n0.750427 0.871082 0.133263 F\n0.235248 0.610601 0.372216 F\n0.237850 0.367972 0.133575 F\n0.238533 0.134578 0.368526 F\n0.700459 0.592207 0.375056 F\n0.770132 0.868799 0.631448 F\n0.786811 0.647641 0.866934 F\n0.772481 0.397811 0.632824 F\n0.264968 0.126136 0.868896 F\n0.265244 0.887102 0.630387 F\n0.722699 0.111057 0.865720 F\n0.275981 0.654061 0.872816 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
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"density": 3.84012898993408,
"density_atomic": 0.08985909297378779,
"volume": 311.59896092171437,
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"formula_full": "Li5 Fe7 O3 F13",
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{
"id": "jvasp-44482",
"created_at": "2022-09-04T14:35:59.798272Z",
"updated_at": "2022-09-04T14:35:59.798298Z",
"structure_string": "Li4 Nb1 Fe5 O12\n1.0\n4.880348 -0.000656 -0.185341\n-2.451262 4.220085 -0.185341\n-0.423190 -0.735100 9.910402\nLi Nb Fe O\n4 1 5 12\ndirect\n0.247343 0.581540 0.740874 Li\n0.418459 0.752656 0.259126 Li\n0.581541 0.247342 0.740874 Li\n0.752657 0.418458 0.259126 Li\n0.000000 0.000000 0.000000 Nb\n0.161608 0.838390 0.500000 Fe\n0.333382 0.666617 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.666618 0.333381 0.000000 Fe\n0.838391 0.161608 0.500000 Fe\n0.867032 0.525728 0.603126 O\n0.474271 0.132967 0.396874 O\n0.790624 0.790622 0.392466 O\n0.608527 0.608526 0.884194 O\n0.391473 0.391472 0.115806 O\n0.038056 0.684326 0.115823 O\n0.525729 0.867031 0.603126 O\n0.132968 0.474270 0.396874 O\n0.315673 -0.038056 0.884176 O\n0.684327 0.038056 0.115823 O\n0.209376 0.209376 0.607534 O\n-0.038056 0.315673 0.884176 O\n",
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],
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"density": 4.847286386040027,
"density_atomic": 0.10850071384746285,
"volume": 202.76364292799943,
"volume_molar": 5.550323630558141,
"formula_full": "Li4 Nb1 Fe5 O12",
"formula_reduced": "Li4NbFe5O12",
"formula_anonymous": "AB4C5D12",
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},
{
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"created_at": "2022-09-04T14:35:59.791211Z",
"updated_at": "2022-09-04T14:35:59.791231Z",
"structure_string": "K1 Mg6 Cr1\n1.0\n7.017320 -0.319844 0.000000\n-3.785653 5.917255 0.000000\n0.000000 0.000000 5.131552\nK Mg Cr\n1 6 1\ndirect\n0.189370 0.310630 0.250000 K\n0.172072 0.828014 0.250000 Mg\n0.671985 0.327928 0.250000 Mg\n0.653419 0.846581 0.250000 Mg\n0.321017 0.692382 0.750000 Mg\n0.807618 0.178983 0.750000 Mg\n0.816647 0.683353 0.750000 Mg\n0.367873 0.132128 0.750000 Cr\n",
"nsites": 8,
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"elements": [
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"Cr"
],
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"density": 1.9018266211500394,
"density_atomic": 0.03867247988856755,
"volume": 206.8654511697084,
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"formula_full": "K1 Mg6 Cr1",
"formula_reduced": "KMg6Cr",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-69928",
"created_at": "2022-09-04T14:35:59.786571Z",
"updated_at": "2022-09-04T14:35:59.786599Z",
"structure_string": "Y1 Be2 Rh1\n1.0\n-2.213135 2.213135 3.130329\n2.213135 -2.213135 3.130329\n2.213135 2.213135 -3.130329\nY Be Rh\n1 2 1\ndirect\n0.749999 0.250000 0.499999 Y\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n0.500000 0.500000 0.000000 Rh\n",
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"elements": [
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],
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"volume": 61.32898665732814,
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}
]
}