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{
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"results": [
{
"id": "jvasp-36650",
"created_at": "2022-09-04T14:37:29.079579Z",
"updated_at": "2022-09-04T14:37:29.079589Z",
"structure_string": "Mg1 Si1 N2\n1.0\n-1.425555 -2.469132 0.000000\n-2.851108 0.000000 0.000000\n-1.425555 -0.823045 -4.880714\nMg Si N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.499999 0.500000 0.500000 Si\n0.762973 0.762974 0.711073 N\n0.237024 0.237025 0.288926 N\n",
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{
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"structure_string": "Ca1 Mg2 Sb2\n1.0\n2.331295 -4.037921 0.000000\n2.331295 4.037921 0.000000\n0.000000 0.000000 7.541484\nCa Mg Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333334 0.368473 Mg\n0.333334 0.666668 0.631527 Mg\n0.333334 0.666668 0.243201 Sb\n0.666668 0.333334 0.756799 Sb\n",
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{
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"structure_string": "V4 O8\n1.0\n5.038570 -0.079667 0.000000\n1.911816 4.662455 0.000000\n0.000000 0.000000 5.997672\nV O\n4 8\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.357508 0.357508 0.250000 V\n0.642493 0.642493 0.750000 V\n0.233752 0.233752 0.026234 O\n0.233752 0.233752 0.473766 O\n0.214044 0.745693 0.250000 O\n0.254309 0.785957 0.750000 O\n0.745692 0.214044 0.250000 O\n0.785956 0.254308 0.750000 O\n0.766249 0.766248 0.973766 O\n0.766249 0.766248 0.526234 O\n",
"nsites": 12,
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"elements": [
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"formula_full": "V4 O8",
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"spacegroup": 63
},
{
"id": "jvasp-115594",
"created_at": "2022-09-04T14:38:44.293634Z",
"updated_at": "2022-09-04T14:38:44.293661Z",
"structure_string": "Ba2 O1\n1.0\n6.542760 0.285684 -1.111964\n0.159860 -4.318705 -0.169351\n-0.732836 0.140087 -4.260001\nBa O\n2 1\ndirect\n0.746528 0.041331 0.563524 Ba\n0.164613 0.541323 0.063775 Ba\n0.955586 0.041330 0.063673 O\n",
"nsites": 3,
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"density_atomic": 0.024144628769057926,
"volume": 124.25123735365072,
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"formula_full": "Ba2 O1",
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"spacegroup": 115
},
{
"id": "jvasp-116435",
"created_at": "2022-09-04T14:38:41.008572Z",
"updated_at": "2022-09-04T14:38:41.008598Z",
"structure_string": "As2 N2 O2\n1.0\n-2.398329 2.548607 3.669260\n2.398329 -2.548607 3.669260\n2.398329 2.548607 -3.669260\nAs N O\n2 2 2\ndirect\n0.607036 0.357036 0.250000 As\n0.892963 0.142963 0.750000 As\n0.250001 0.053856 0.803855 N\n0.750000 0.446144 0.696144 N\n0.588306 0.749999 0.338306 O\n0.911693 0.250000 0.161694 O\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.0668807511467572,
"volume": 89.71191108237004,
"volume_molar": 9.004295939777272,
"formula_full": "As2 N2 O2",
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"spacegroup": 24
},
{
"id": "jvasp-111945",
"created_at": "2022-09-04T14:38:50.005669Z",
"updated_at": "2022-09-04T14:38:50.005687Z",
"structure_string": "Li4 Ni3 Sb1 P4 O16\n1.0\n6.196045 0.000000 0.000000\n0.000000 4.746154 0.082235\n0.000000 0.061421 10.256820\nLi Ni Sb P O\n4 3 1 4 16\ndirect\n0.249143 0.002079 0.024101 Li\n0.750856 0.002079 0.024101 Li\n0.743776 0.488107 0.476598 Li\n0.256223 0.488107 0.476598 Li\n0.500000 0.973795 0.274188 Ni\n0.500000 0.541289 0.784489 Ni\n0.000000 0.462463 0.221752 Ni\n0.000000 0.023449 0.716432 Sb\n0.500000 0.091852 0.582361 P\n0.500000 0.422830 0.096296 P\n0.000000 0.577927 0.922810 P\n0.000000 0.907395 0.396669 P\n0.697710 0.237530 0.648384 O\n0.000000 0.231092 0.400970 O\n0.000000 0.256225 0.930991 O\n0.299392 0.285192 0.166736 O\n0.700608 0.285192 0.166736 O\n0.500000 0.308607 0.954909 O\n0.000000 0.715508 0.057653 O\n0.203386 0.778195 0.332541 O\n0.197354 0.704153 0.842454 O\n0.500000 0.747972 0.099384 O\n0.500000 0.770944 0.599116 O\n0.796613 0.778195 0.332541 O\n0.302289 0.237530 0.648384 O\n0.000000 0.773018 0.541040 O\n0.802645 0.704153 0.842454 O\n0.500000 0.205105 0.439317 O\n",
"nsites": 28,
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"elements": [
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"density": 3.8843261045720223,
"density_atomic": 0.09283975204291742,
"volume": 301.59494595651574,
"volume_molar": 6.4865972037668955,
"formula_full": "Li4 Ni3 Sb1 P4 O16",
"formula_reduced": "Li4Ni3Sb(PO4)4",
"formula_anonymous": "AB3C4D4E16",
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"spacegroup": 6
},
{
"id": "jvasp-44729",
"created_at": "2022-09-04T14:38:11.053174Z",
"updated_at": "2022-09-04T14:38:11.053203Z",
"structure_string": "Li6 Fe2 Si2 O10\n1.0\n4.843498 0.002352 -0.002947\n-1.596385 5.443208 0.018581\n-0.864133 -1.913433 5.985037\nLi Fe Si O\n6 2 2 10\ndirect\n0.686252 0.400091 0.392465 Li\n0.500000 -0.000000 -0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.313748 0.599910 0.607535 Li\n0.106761 0.200388 0.195170 Li\n0.893239 0.799612 0.804829 Li\n0.704615 0.901273 0.401647 Fe\n0.295386 0.098727 0.598353 Fe\n0.901833 0.306613 0.805617 Si\n0.098167 0.693387 0.194383 Si\n0.994617 0.248210 0.530181 O\n0.829746 0.840038 0.124673 O\n0.834691 0.369614 0.085626 O\n0.617029 0.984850 0.703347 O\n0.616664 0.420612 0.701755 O\n0.382972 0.015151 0.296653 O\n0.383336 0.579389 0.298245 O\n0.170254 0.159962 0.875327 O\n0.165310 0.630386 0.914374 O\n0.005383 0.751790 0.469819 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.8842868643090656,
"density_atomic": 0.12661249770459018,
"volume": 157.9622893678601,
"volume_molar": 4.756355706725525,
"formula_full": "Li6 Fe2 Si2 O10",
"formula_reduced": "Li3FeSiO5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 2
},
{
"id": "jvasp-56947",
"created_at": "2022-09-04T14:37:29.125312Z",
"updated_at": "2022-09-04T14:37:29.125344Z",
"structure_string": "Fe2 C2 N4\n1.0\n1.560574 -2.702992 -0.000000\n1.560574 2.702992 0.000000\n0.000000 0.000000 9.717207\nFe C N\n2 2 4\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.333332 0.666666 0.250000 C\n0.666666 0.333332 0.750000 C\n0.666666 0.333332 0.877006 N\n0.333332 0.666666 0.377006 N\n0.333332 0.666666 0.122994 N\n0.666666 0.333332 0.622994 N\n",
"nsites": 8,
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"elements": [
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"C",
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],
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"density": 3.883802760150683,
"density_atomic": 0.09758642529777209,
"volume": 81.97861511566856,
"volume_molar": 6.171084494205246,
"formula_full": "Fe2 C2 N4",
"formula_reduced": "FeCN2",
"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-97328",
"created_at": "2022-09-04T14:36:02.397288Z",
"updated_at": "2022-09-04T14:36:02.397313Z",
"structure_string": "K8 Si8 Sb8 O40\n1.0\n6.522980 0.000000 0.000000\n0.000000 10.746569 0.000000\n0.000000 0.000000 13.123108\nK Si Sb O\n8 8 8 40\ndirect\n0.804066 0.062139 0.607414 K\n0.304066 0.562139 0.892587 K\n0.695934 0.062139 0.107414 K\n0.774269 0.307917 0.382074 K\n0.274269 0.807917 0.117927 K\n0.725730 0.307917 0.882074 K\n0.225731 0.807917 0.617927 K\n0.195934 0.562139 0.392587 K\n0.004086 0.001341 0.318641 Si\n0.824815 0.750722 0.000510 Si\n0.324816 0.250722 0.499491 Si\n0.675184 0.750722 0.500510 Si\n0.175184 0.250722 -0.000510 Si\n0.504086 0.501341 0.181359 Si\n0.495914 0.001341 0.818641 Si\n0.995914 0.501341 0.681359 Si\n0.500811 0.001332 0.381830 Sb\n0.753739 0.749599 0.252895 Sb\n0.246261 0.249599 0.747105 Sb\n0.746261 0.749599 0.752895 Sb\n0.253739 0.249599 0.247105 Sb\n0.000811 0.501332 0.118170 Sb\n-0.000811 0.001332 0.881830 Sb\n0.499189 0.501332 0.618170 Sb\n0.198710 0.973516 0.393982 O\n0.325558 0.232300 0.098364 O\n0.825558 0.732300 0.401636 O\n0.174442 0.232300 0.598364 O\n0.681318 0.766519 0.102427 O\n0.318682 0.266519 0.897573 O\n0.818682 0.766519 0.602427 O\n0.181318 0.266519 0.397573 O\n0.530429 0.874821 0.272481 O\n0.533536 0.877422 0.492487 O\n0.469571 0.374821 0.727519 O\n0.969571 0.874821 0.772481 O\n0.030429 0.374821 0.227519 O\n0.482446 0.131897 0.274321 O\n0.517554 0.631897 0.725679 O\n0.017554 0.131897 0.774321 O\n0.982446 0.631897 0.225679 O\n0.957907 0.886203 0.239292 O\n0.042093 0.386203 0.760708 O\n0.542093 0.886203 0.739292 O\n0.457907 0.386203 0.260708 O\n0.042805 0.117228 0.238478 O\n0.957195 0.617228 0.761522 O\n0.033536 0.377422 0.007513 O\n0.457195 0.117228 0.738478 O\n0.542805 0.617228 0.261522 O\n0.801290 0.473516 0.606018 O\n0.301290 0.973516 0.893982 O\n0.698710 0.473516 0.106018 O\n0.806919 0.033186 0.391804 O\n0.193081 0.533186 0.608197 O\n0.693081 0.033186 0.891804 O\n0.306919 0.533186 0.108196 O\n0.487678 0.134858 0.488235 O\n0.512322 0.634858 0.511765 O\n0.012322 0.134858 0.988235 O\n0.987678 0.634858 0.011765 O\n0.466464 0.377422 0.507513 O\n0.674442 0.732300 0.901636 O\n0.966464 0.877422 0.992487 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 3.883677826125578,
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"volume": 919.9253388084039,
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"formula_full": "K8 Si8 Sb8 O40",
"formula_reduced": "KSiSbO5",
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},
{
"id": "jvasp-99126",
"created_at": "2022-09-04T14:36:09.304112Z",
"updated_at": "2022-09-04T14:36:09.304143Z",
"structure_string": "Sr2 Zr2 P4 O16\n1.0\n5.147244 0.002174 -0.518507\n-0.063749 7.758582 -0.352341\n-0.006451 -0.018027 7.898412\nSr Zr P O\n2 2 4 16\ndirect\n0.696871 0.523475 0.770924 Sr\n0.303128 0.476524 0.229075 Sr\n0.340198 0.973694 0.277581 Zr\n0.659801 0.026305 0.722418 Zr\n0.199453 0.788913 0.873471 P\n0.212666 0.252248 0.629895 P\n0.787333 0.747751 0.370104 P\n0.800547 0.211085 0.126528 P\n0.260803 0.415170 0.541407 O\n0.563141 0.187945 0.231187 O\n0.926339 0.227669 0.668094 O\n0.739196 0.584829 0.458593 O\n0.407815 0.242461 0.794567 O\n0.592184 0.757538 0.205432 O\n0.073660 0.772330 0.331905 O\n0.049663 0.168100 0.242149 O\n0.769684 0.079500 0.974445 O\n0.230315 0.920499 0.025554 O\n0.189609 0.601298 0.922321 O\n0.950336 0.831898 0.757850 O\n0.307450 0.082865 0.534758 O\n0.692549 0.917134 0.465241 O\n0.810390 0.398700 0.077678 O\n0.436858 0.812054 0.768812 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.8836272226866986,
"density_atomic": 0.0761017084849382,
"volume": 315.3674270630862,
"volume_molar": 7.913279320387243,
"formula_full": "Sr2 Zr2 P4 O16",
"formula_reduced": "SrZr(PO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 2
},
{
"id": "jvasp-30490",
"created_at": "2022-09-04T14:38:39.731303Z",
"updated_at": "2022-09-04T14:38:39.731317Z",
"structure_string": "Cr1 Ga2 S4\n1.0\n3.598924 -0.000136 -0.000157\n-1.799577 3.116571 0.000397\n0.000302 0.000433 12.187727\nCr Ga S\n1 2 4\ndirect\n0.999950 0.000004 0.500003 Cr\n0.333360 0.666834 0.216103 Ga\n0.666553 0.333158 0.783900 Ga\n0.333290 0.666769 0.401847 S\n0.666616 0.333238 0.598154 S\n0.333214 0.666433 0.871015 S\n0.666703 0.333557 0.128980 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.8835745435806803,
"density_atomic": 0.051207679877718876,
"volume": 136.69824558963842,
"volume_molar": 11.760229665512169,
"formula_full": "Cr1 Ga2 S4",
"formula_reduced": "Cr(GaS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.7915760071428577,
"spacegroup": 164
},
{
"id": "jvasp-9511",
"created_at": "2022-09-04T14:37:09.123380Z",
"updated_at": "2022-09-04T14:37:09.123408Z",
"structure_string": "Mg2 Mn2 Si2 O10\n1.0\n5.044609 -0.288418 0.110981\n-1.483172 5.169285 -0.047282\n-1.486825 -2.257822 6.219795\nMg Mn Si O\n2 2 2 10\ndirect\n0.356522 0.217855 0.771505 Mg\n0.642545 0.783083 0.241251 Mg\n-0.000481 0.500490 0.506472 Mn\n-0.000464 0.500483 0.006466 Mn\n0.693223 0.822481 0.748228 Si\n0.305834 0.178517 0.264696 Si\n0.699687 0.636157 0.909889 O\n0.983671 0.855418 0.661815 O\n0.299371 0.364850 0.103046 O\n0.015378 0.145560 0.351114 O\n0.593432 0.294640 0.477032 O\n0.300476 0.872673 0.126214 O\n0.405586 0.706356 0.535930 O\n0.698584 0.128327 0.886713 O\n0.888292 0.558942 0.255056 O\n0.110756 0.442015 0.757872 O\n",
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"elements": [
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],
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"density": 3.883440152341981,
"density_atomic": 0.09987585297465404,
"volume": 160.19888214682277,
"volume_molar": 6.029626361767611,
"formula_full": "Mg2 Mn2 Si2 O10",
"formula_reduced": "MgMnSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
}
]
}