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{
"id": "jvasp-35939",
"created_at": "2022-09-04T14:37:41.634961Z",
"updated_at": "2022-09-04T14:37:41.634984Z",
"structure_string": "Li1 Ce1 Cu2 P2\n1.0\n4.018592 0.000065 0.000116\n-2.009239 3.480104 0.000000\n0.000264 0.000153 6.782138\nLi Ce Cu P\n1 1 2 2\ndirect\n-0.000001 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.666620 0.333311 0.330903 Cu\n0.333378 0.666689 0.669098 Cu\n0.666711 0.333357 0.733185 P\n0.333287 0.666643 0.266816 P\n",
"nsites": 6,
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{
"id": "jvasp-26414",
"created_at": "2022-09-04T14:37:41.100664Z",
"updated_at": "2022-09-04T14:37:41.100686Z",
"structure_string": "Ba2 Cu1 Br1 O2\n1.0\n4.208566 -0.013878 9.203932\n1.993377 3.706572 9.203932\n-0.023310 -0.013878 10.120466\nBa Cu Br O\n2 1 1 2\ndirect\n0.747754 0.747751 0.747752 Ba\n0.252251 0.252250 0.252250 Ba\n0.500000 0.499998 0.499998 Cu\n0.000000 0.000000 0.000000 Br\n0.438407 0.438406 0.438406 O\n0.561593 0.561592 0.561592 O\n",
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{
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"created_at": "2022-09-04T14:37:56.051441Z",
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"structure_string": "K4 Ba2 Cd2 Sb4\n1.0\n5.064518 0.000000 0.000000\n0.000000 8.562783 0.000000\n0.000000 0.000000 9.898473\nK Ba Cd Sb\n4 2 2 4\ndirect\n0.500000 0.976763 0.423669 K\n0.000000 0.652276 0.337964 K\n0.500000 0.476763 0.576331 K\n0.000000 0.152276 0.662036 K\n0.000000 0.003940 0.050561 Ba\n0.000000 0.503940 0.949439 Ba\n0.500000 0.847059 0.820513 Cd\n0.500000 0.347059 0.179487 Cd\n0.000000 0.758617 0.675942 Sb\n0.500000 0.715743 0.114948 Sb\n0.000000 0.258617 0.324058 Sb\n0.500000 0.215743 0.885052 Sb\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.421193940465942,
"density_atomic": 0.027955031506558193,
"volume": 429.260829027677,
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"formula_full": "K4 Ba2 Cd2 Sb4",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 26
},
{
"id": "jvasp-26407",
"created_at": "2022-09-04T14:37:41.991190Z",
"updated_at": "2022-09-04T14:37:41.991205Z",
"structure_string": "Sr2 Cu1 Br1 O2\n1.0\n3.946015 -0.007602 8.943616\n1.879223 3.469815 8.943616\n-0.012790 -0.007602 9.775436\nSr Cu Br O\n2 1 1 2\ndirect\n0.253428 0.253428 0.253429 Sr\n0.746570 0.746572 0.746574 Sr\n0.499999 0.500000 0.500002 Cu\n0.000000 0.000000 0.000000 Br\n0.436147 0.436147 0.436149 O\n0.563851 0.563852 0.563854 O\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.04460215397538497,
"volume": 134.52265115517244,
"volume_molar": 13.501905677747086,
"formula_full": "Sr2 Cu1 Br1 O2",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 166
},
{
"id": "jvasp-28993",
"created_at": "2022-09-04T14:37:46.446261Z",
"updated_at": "2022-09-04T14:37:46.446270Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n3.442279 -0.000001 0.000001\n-1.721140 2.981091 0.000005\n0.000007 0.000064 38.911915\nTe Mo W Se\n4 2 2 4\ndirect\n0.333357 0.666712 0.705367 Te\n0.666635 0.333270 0.046362 Te\n0.666635 0.333269 0.141707 Te\n0.333361 0.666721 0.609534 Te\n0.333309 0.666618 0.093956 Mo\n0.666691 0.333382 0.281715 Mo\n0.333311 0.666622 0.469638 W\n0.666697 0.333390 0.657523 W\n0.333364 0.666729 0.323847 Se\n0.666640 0.333277 0.427463 Se\n0.666647 0.333290 0.511826 Se\n0.333356 0.666712 0.239808 Se\n",
"nsites": 12,
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],
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"density": 5.762962875913284,
"density_atomic": 0.03005227909833827,
"volume": 399.30415795531246,
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"formula_full": "Te4 Mo2 W2 Se4",
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{
"id": "jvasp-48768",
"created_at": "2022-09-04T14:37:41.342746Z",
"updated_at": "2022-09-04T14:37:41.342770Z",
"structure_string": "Li4 V2 O4 F2\n1.0\n-0.000000 -4.158842 -4.044429\n-2.033975 4.173952 -2.038101\n4.067951 -0.000000 0.000000\nLi V O F\n4 2 4 2\ndirect\n0.500153 -0.001816 -0.000908 Li\n0.166514 0.668482 0.334243 Li\n0.833333 0.333333 0.666667 Li\n0.333333 0.333333 0.666667 Li\n0.665752 0.630769 0.315385 V\n0.000915 0.035897 0.017948 V\n0.833333 0.333333 0.166667 O\n0.333333 0.333333 0.166667 O\n0.677878 0.674645 0.837323 O\n0.988788 0.992022 0.496011 O\n0.498706 0.978387 0.489195 F\n0.167961 0.688278 0.844140 F\n",
"nsites": 12,
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"chemical_system": "F-Li-O-V",
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"formula_full": "Li4 V2 O4 F2",
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"formula_anonymous": "ABC2D2",
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{
"id": "jvasp-42524",
"created_at": "2022-09-04T14:37:50.994418Z",
"updated_at": "2022-09-04T14:37:50.994435Z",
"structure_string": "Li4 Fe2 O4 F2\n1.0\n2.598768 4.300299 -0.018663\n-2.598768 4.300299 0.018663\n-2.024105 0.000000 4.754756\nLi Fe O F\n4 2 4 2\ndirect\n0.253060 0.245517 0.746103 Li\n0.564416 0.598480 0.770447 Li\n0.401519 0.435585 0.270447 Li\n0.754483 0.746941 0.246103 Li\n0.931157 0.865572 0.746524 Fe\n0.134428 0.068844 0.246524 Fe\n0.152082 0.706455 0.493969 O\n0.293546 0.847917 0.993969 O\n0.004421 0.484852 0.006258 O\n0.515149 -0.004422 0.506259 O\n0.663359 0.167612 0.986700 F\n0.832388 0.336642 0.486700 F\n",
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"elements": [
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],
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"density": 3.7842410247507168,
"density_atomic": 0.11326261772514691,
"volume": 105.94846067499748,
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"formula_full": "Li4 Fe2 O4 F2",
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{
"id": "jvasp-24909",
"created_at": "2022-09-04T14:37:45.855365Z",
"updated_at": "2022-09-04T14:37:45.855385Z",
"structure_string": "Na8 Ti4 S8 O4\n1.0\n0.000000 5.771820 -0.002794\n13.594741 0.000000 0.000000\n0.000000 -2.724483 -6.263028\nNa Ti S O\n8 4 8 4\ndirect\n0.454721 0.360835 0.393526 Na\n0.350239 0.942836 0.213691 Na\n0.954721 0.139165 0.393525 Na\n0.149761 0.442836 0.786309 Na\n0.850239 0.557164 0.213691 Na\n0.045279 0.860834 0.606474 Na\n0.649761 0.057164 0.786308 Na\n0.545279 0.639165 0.606474 Na\n0.340915 0.182973 0.021076 Ti\n0.659085 0.817027 0.978924 Ti\n0.840915 0.317027 0.021075 Ti\n0.159086 0.682973 0.978924 Ti\n0.352706 0.557094 0.192711 S\n0.943816 0.356392 0.365060 S\n0.556184 0.856392 0.634939 S\n0.852706 0.942906 0.192711 S\n0.056184 0.643608 0.634940 S\n0.443816 0.143608 0.365060 S\n0.647294 0.442906 0.807288 S\n0.147294 0.057094 0.807289 S\n0.361299 0.794072 0.019275 O\n0.861298 0.705928 0.019275 O\n0.638702 0.205928 0.980725 O\n0.138702 0.294072 0.980725 O\n",
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"formula_full": "Na8 Ti4 S8 O4",
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{
"id": "jvasp-35907",
"created_at": "2022-09-04T14:37:35.641043Z",
"updated_at": "2022-09-04T14:37:35.641069Z",
"structure_string": "Ba1 Ti2 As2 O1\n1.0\n4.056341 0.000000 0.000000\n-0.000000 4.056341 0.000000\n0.000000 -0.000000 7.349571\nBa Ti As O\n1 2 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.243398 As\n0.000000 0.000000 0.756602 As\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ba1 Ti2 As2 O1",
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},
{
"id": "jvasp-29077",
"created_at": "2022-09-04T14:37:37.355836Z",
"updated_at": "2022-09-04T14:37:37.355846Z",
"structure_string": "Te4 Mo2 W2 S4\n1.0\n3.362398 0.000001 0.000001\n-1.681199 2.911913 0.000037\n0.000009 0.000469 39.702728\nTe Mo W S\n4 2 2 4\ndirect\n0.333401 0.666803 0.331060 Te\n0.666614 0.333225 0.044681 Te\n0.666577 0.333152 0.139830 Te\n0.333405 0.666809 0.235676 Te\n0.333262 0.666524 0.092185 Mo\n0.666740 0.333479 0.283353 Mo\n0.333315 0.666633 0.469869 W\n0.666683 0.333367 0.657519 W\n0.333347 0.666696 0.695650 S\n0.666654 0.333307 0.431592 S\n0.666646 0.333287 0.508080 S\n0.333358 0.666714 0.619254 S\n",
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{
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"created_at": "2022-09-04T14:37:46.482690Z",
"updated_at": "2022-09-04T14:37:46.482719Z",
"structure_string": "Te2 Mo4 Se4 S2\n1.0\n3.348267 0.000005 0.000064\n-1.674128 2.899681 0.000001\n0.000675 0.000336 35.219638\nTe Mo Se S\n2 4 4 2\ndirect\n0.666658 0.333339 0.412452 Te\n0.666629 0.333337 0.520437 Te\n0.333403 0.666646 0.096327 Mo\n0.333311 0.666670 0.466474 Mo\n0.666698 0.333331 0.276034 Mo\n0.666595 0.333359 0.664113 Mo\n0.333252 0.666693 0.711371 Se\n0.666738 0.333295 0.049068 Se\n0.666731 0.333332 0.143636 Se\n0.333274 0.666688 0.616767 Se\n0.333330 0.666622 0.319129 S\n0.333400 0.666706 0.232938 S\n",
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"formula_full": "Te2 Mo4 Se4 S2",
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{
"id": "jvasp-12594",
"created_at": "2022-09-04T14:37:34.538092Z",
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"structure_string": "Nd2 H4 Cl2 O4\n1.0\n0.000000 6.222024 0.039370\n3.894635 0.000000 0.000000\n0.000000 -2.648651 -6.304850\nNd H Cl O\n2 4 2 4\ndirect\n0.688442 0.250000 0.865492 Nd\n0.311558 0.750001 0.134508 Nd\n0.296490 0.750001 0.691236 H\n0.703510 0.250000 0.308764 H\n0.886166 0.750001 0.222307 H\n0.113834 0.250000 0.777693 H\n0.754424 0.750001 0.557150 Cl\n0.245575 0.250000 0.442850 Cl\n0.100716 0.250000 0.915746 O\n0.899283 0.750001 0.084254 O\n0.575883 0.250000 0.167631 O\n0.424116 0.750001 0.832369 O\n",
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],
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"formula_full": "Nd2 H4 Cl2 O4",
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}