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{
"id": "jvasp-68951",
"created_at": "2022-09-04T14:36:10.078760Z",
"updated_at": "2022-09-04T14:36:10.078778Z",
"structure_string": "Ba1 Cr1 Cl2\n1.0\n4.195504 0.000000 0.000000\n0.000000 4.195504 -0.000000\n0.000000 0.000000 6.323315\nBa Cr Cl\n1 1 2\ndirect\n0.500000 0.500000 0.794391 Ba\n0.000000 0.000000 0.409795 Cr\n0.000000 0.000000 0.990415 Cl\n0.500000 0.500000 0.305398 Cl\n",
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{
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"structure_string": "Nb1 V1 F6\n1.0\n4.703305 0.149579 3.131649\n1.754237 4.366474 3.131650\n0.213883 0.149577 5.646464\nNb V F\n1 1 6\ndirect\n0.499999 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 V\n0.885836 0.248193 0.619623 F\n0.248192 0.619623 0.885837 F\n0.380376 0.114163 0.751808 F\n0.751807 0.380377 0.114163 F\n0.114163 0.751807 0.380377 F\n0.619623 0.885837 0.248193 F\n",
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{
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"updated_at": "2022-09-04T14:36:47.556166Z",
"structure_string": "Li6 Si2 Ni2 O10\n1.0\n4.964600 0.022366 -0.006667\n1.528357 5.300212 0.000742\n1.734559 0.987828 6.104321\nLi Si Ni O\n6 2 2 10\ndirect\n0.486925 0.252855 0.004562 Li\n0.301921 0.448544 0.404114 Li\n0.294758 0.950561 0.405343 Li\n0.705243 0.049440 0.594656 Li\n0.698080 0.551457 0.595885 Li\n0.513076 0.747146 0.995437 Li\n0.901854 0.845313 0.219773 Si\n0.098147 0.154688 0.780226 Si\n0.099815 0.651577 0.793485 Ni\n0.900186 0.348424 0.206514 Ni\n0.358146 0.340251 0.719162 O\n0.639382 0.129633 0.279962 O\n0.641855 0.659749 0.280837 O\n0.157024 0.052823 0.093264 O\n0.996263 0.761115 0.467894 O\n0.161423 0.568492 0.112344 O\n0.838578 0.431509 0.887655 O\n0.003738 0.238886 0.532105 O\n0.842977 0.947178 0.906735 O\n0.360619 0.870368 0.720037 O\n",
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],
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"formula_full": "Li6 Si2 Ni2 O10",
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"spacegroup": 2
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{
"id": "jvasp-92946",
"created_at": "2022-09-04T14:35:59.635634Z",
"updated_at": "2022-09-04T14:35:59.635665Z",
"structure_string": "Hf1 Mg6 Ga1\n1.0\n6.369944 0.218086 0.000000\n-2.996104 5.189404 0.000000\n0.000000 0.000000 4.999048\nHf Mg Ga\n1 6 1\ndirect\n0.146337 0.823168 0.250000 Hf\n0.652202 0.325453 0.250000 Mg\n0.652202 0.826747 0.250000 Mg\n0.342818 0.165356 0.750000 Mg\n0.342818 0.677463 0.750000 Mg\n0.861662 0.180833 0.750000 Mg\n0.837391 0.668696 0.750000 Mg\n0.164569 0.332283 0.250000 Ga\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.882858239864912,
"density_atomic": 0.04747323288001167,
"volume": 168.51601449220774,
"volume_molar": 12.685339494828437,
"formula_full": "Hf1 Mg6 Ga1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-105675",
"created_at": "2022-09-04T14:35:56.615459Z",
"updated_at": "2022-09-04T14:35:56.615485Z",
"structure_string": "Na2 Hg1 As1 F6\n1.0\n5.551107 0.000000 3.204933\n1.850369 5.233633 3.204933\n-0.000000 -0.000000 6.409865\nNa Hg As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750001 0.750000 0.750000 Na\n0.500001 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.222465 0.222464 0.777536 F\n0.222465 0.777535 0.777536 F\n0.777536 0.777535 0.222464 F\n0.222465 0.777535 0.222464 F\n0.777536 0.222464 0.777535 F\n0.777536 0.222464 0.222464 F\n",
"nsites": 10,
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"elements": [
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"density": 3.883176391398113,
"density_atomic": 0.05369925411600892,
"volume": 186.2223258892302,
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"formula_full": "Na2 Hg1 As1 F6",
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{
"id": "jvasp-68943",
"created_at": "2022-09-04T14:36:19.572768Z",
"updated_at": "2022-09-04T14:36:19.572790Z",
"structure_string": "Ba1 Cr1 Cl2\n1.0\n4.194639 0.000000 0.000000\n0.000000 4.194639 0.000000\n0.000000 0.000000 6.324529\nBa Cr Cl\n1 1 2\ndirect\n0.500000 0.500000 0.794431 Ba\n0.000000 0.000000 0.409682 Cr\n0.000000 0.000000 0.990412 Cl\n0.500000 0.500000 0.305476 Cl\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ba1 Cr1 Cl2",
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},
{
"id": "jvasp-69293",
"created_at": "2022-09-04T14:36:09.724596Z",
"updated_at": "2022-09-04T14:36:09.724624Z",
"structure_string": "Ba1 Cr1 Cl2\n1.0\n4.194474 0.000000 0.000000\n0.000000 4.194566 0.000000\n0.000000 0.000000 6.324815\nBa Cr Cl\n1 1 2\ndirect\n0.499999 0.500001 0.794455 Ba\n0.000000 0.000000 0.409690 Cr\n0.000000 0.000000 0.990390 Cl\n0.499999 0.500001 0.305462 Cl\n",
"nsites": 4,
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"elements": [
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"volume": 111.27878263926105,
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"formula_full": "Ba1 Cr1 Cl2",
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"spacegroup": 99
},
{
"id": "jvasp-11409",
"created_at": "2022-09-04T14:37:32.212055Z",
"updated_at": "2022-09-04T14:37:32.212084Z",
"structure_string": "Si2 Cu4 S6\n1.0\n6.276560 0.030545 0.953356\n1.514591 5.330416 3.124386\n0.028631 0.010514 6.444514\nSi Cu S\n2 4 6\ndirect\n0.020607 0.060128 0.830377 Si\n0.520607 0.890505 0.169624 Si\n0.996790 0.752291 0.490202 Cu\n0.496790 0.242492 0.509799 Cu\n0.499715 0.586308 0.825047 Cu\n0.999715 0.411355 0.174954 Cu\n0.117486 0.353359 0.523228 S\n0.617486 0.876587 0.476773 S\n0.645667 0.185335 0.849308 S\n0.145666 0.034644 0.150692 S\n0.117037 0.709969 0.831253 S\n0.617037 0.541222 0.168748 S\n",
"nsites": 12,
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],
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"density": 3.8832789175806157,
"density_atomic": 0.05581911846385541,
"volume": 214.9801059250043,
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"formula_full": "Si2 Cu4 S6",
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{
"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",
"nsites": 16,
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"density_atomic": 0.09987585297465404,
"volume": 160.19888214682277,
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"formula_full": "Mg2 Mn2 Si2 O10",
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},
{
"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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"density": 3.8835745435806803,
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"volume": 136.69824558963842,
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"formula_full": "Cr1 Ga2 S4",
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"formula_anonymous": "AB2C4",
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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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},
{
"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",
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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",
"formula_anonymous": "ABCD5",
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}
]
}