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{
"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",
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{
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"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",
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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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"volume": 111.28006460925401,
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"formula_full": "Ba1 Cr1 Cl2",
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{
"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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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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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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"density": 3.882858239864912,
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"volume": 168.51601449220774,
"volume_molar": 12.685339494828437,
"formula_full": "Hf1 Mg6 Ga1",
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"spacegroup": 38
},
{
"id": "jvasp-43151",
"created_at": "2022-09-04T14:36:47.556148Z",
"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",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.12463808934027541,
"volume": 160.4645907672561,
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"formula_full": "Li6 Si2 Ni2 O10",
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:36:10.206625Z",
"updated_at": "2022-09-04T14:36:10.206654Z",
"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",
"nsites": 8,
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"elements": [
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],
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"density": 3.8826381845120683,
"density_atomic": 0.07254715454735756,
"volume": 110.27310512609746,
"volume_molar": 8.301002013895456,
"formula_full": "Nb1 V1 F6",
"formula_reduced": "NbVF6",
"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"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",
"nsites": 4,
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"elements": [
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"density": 3.8823247555955587,
"density_atomic": 0.035937420007691144,
"volume": 111.30459557597457,
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"formula_full": "Ba1 Cr1 Cl2",
"formula_reduced": "BaCrCl2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-58433",
"created_at": "2022-09-04T14:37:58.222934Z",
"updated_at": "2022-09-04T14:37:58.222948Z",
"structure_string": "Al4 Si2 O10\n1.0\n4.717194 0.000000 0.000000\n-2.358597 4.408935 -1.749872\n0.000000 -0.024430 6.675149\nAl Si O\n4 2 10\ndirect\n0.875633 0.232393 0.272299 Al\n0.143240 0.767606 0.227701 Al\n0.856758 0.232393 0.772299 Al\n0.124365 0.767606 0.727701 Al\n0.499999 0.499999 0.500000 Si\n0.499999 0.499999 0.000000 Si\n0.312198 0.499999 0.750000 O\n0.687800 0.499999 0.250000 O\n0.907897 0.663311 0.952172 O\n0.744586 0.336688 0.547828 O\n0.092101 0.336688 0.047828 O\n0.255412 0.663311 0.452172 O\n0.536772 0.860627 0.145392 O\n0.176145 0.139372 0.354608 O\n0.463226 0.139372 0.854608 O\n0.823853 0.860627 0.645392 O\n",
"nsites": 16,
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"elements": [
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"density": 3.8821219705817893,
"density_atomic": 0.11541782437446882,
"volume": 138.6267683238301,
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"formula_full": "Al4 Si2 O10",
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"spacegroup": 15
},
{
"id": "jvasp-26268",
"created_at": "2022-09-04T14:38:36.231292Z",
"updated_at": "2022-09-04T14:38:36.231319Z",
"structure_string": "Sr4 Cr4 O16\n1.0\n0.000000 6.775595 0.014123\n7.425831 0.000000 0.000000\n0.000000 -5.159387 -6.935352\nSr Cr O\n4 4 16\ndirect\n0.331708 0.342259 0.228706 Sr\n0.668291 0.842259 0.271294 Sr\n0.668291 0.657741 0.771294 Sr\n0.331708 0.157741 0.728706 Sr\n0.814478 0.334914 0.198289 Cr\n0.185521 0.834914 0.301712 Cr\n0.185521 0.665086 0.801711 Cr\n0.814477 0.165086 0.698289 Cr\n0.377912 0.659903 0.379975 O\n0.622087 0.159903 0.120025 O\n0.831425 0.101257 0.523211 O\n0.168574 0.601257 0.976789 O\n0.168574 0.898742 0.476789 O\n0.831425 0.398743 0.023212 O\n0.700917 0.003819 0.757997 O\n0.098710 0.219880 0.881360 O\n0.299081 0.996181 0.242003 O\n0.700918 0.496181 0.257997 O\n0.377912 0.840097 0.879975 O\n0.901289 0.719880 0.618640 O\n0.901289 0.780120 0.118640 O\n0.098710 0.280120 0.381360 O\n0.299081 0.503819 0.742003 O\n0.622087 0.340097 0.620025 O\n",
"nsites": 24,
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"elements": [
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"density": 3.881763127801224,
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"volume": 348.40714614803375,
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"formula_full": "Sr4 Cr4 O16",
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{
"id": "jvasp-106000",
"created_at": "2022-09-04T14:35:50.794599Z",
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"structure_string": "Si3 P3 Rh1\n1.0\n4.692116 0.003614 -1.545030\n-0.978886 4.589920 -1.605013\n-0.006214 -0.005739 5.567102\nSi P Rh\n3 3 1\ndirect\n0.586442 0.602270 0.364770 Si\n0.403424 0.409494 0.632812 Si\n0.712258 0.159180 0.158966 Si\n0.839540 0.291756 0.844478 P\n0.150928 0.708918 0.148057 P\n0.292285 0.839911 0.851753 P\n0.000725 0.002867 0.499164 Rh\n",
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"formula_full": "Si3 P3 Rh1",
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{
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"created_at": "2022-09-04T14:36:07.067498Z",
"updated_at": "2022-09-04T14:36:07.067529Z",
"structure_string": "Al4 O6\n1.0\n4.253256 -0.001134 2.943007\n1.541859 3.963944 2.943007\n-0.001659 -0.001135 5.172182\nAl O\n4 6\ndirect\n0.647737 0.647737 0.647736 Al\n0.852264 0.852265 0.852263 Al\n0.147736 0.147737 0.147736 Al\n0.352264 0.352264 0.352263 Al\n0.443929 0.056072 0.749999 O\n0.943930 0.250002 0.556070 O\n0.056071 0.750000 0.443929 O\n0.750001 0.443930 0.056071 O\n0.250000 0.556072 0.943929 O\n0.556072 0.943929 0.250000 O\n",
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"formula_full": "Al4 O6",
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"formula_anonymous": "A2B3",
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}
]
}