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{
"id": "jvasp-48660",
"created_at": "2022-09-04T14:36:11.075869Z",
"updated_at": "2022-09-04T14:36:11.075904Z",
"structure_string": "Li1 Y3 W1 O8\n1.0\n6.225830 0.575493 0.000056\n3.172039 5.387908 0.000079\n-0.000140 -0.000060 6.125958\nLi Y W O\n1 3 1 8\ndirect\n0.499998 0.500003 0.000002 Li\n0.000034 0.499963 0.743404 Y\n0.500035 0.999967 0.256592 Y\n0.500022 0.499978 0.500005 Y\n-0.000009 0.000011 0.000004 W\n0.176319 0.176407 0.000075 O\n0.304577 0.304253 0.500120 O\n0.216974 0.724333 0.786568 O\n0.275663 0.783026 0.213440 O\n0.724269 0.216957 0.213419 O\n0.783044 0.275734 0.786590 O\n0.695747 0.695423 0.499879 O\n0.823593 0.823680 0.999925 O\n",
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{
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"structure_string": "Li2 Fe3 F8\n1.0\n5.814753 0.000000 -0.000000\n-2.907377 1.678574 5.138376\n2.907377 -5.035725 0.000000\nLi Fe F\n2 3 8\ndirect\n0.141698 0.425093 0.141698 Li\n0.858302 0.574908 0.858302 Li\n0.000000 -0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.090521 0.759945 0.090523 F\n0.090522 0.759945 0.578900 F\n0.578899 0.759945 0.090523 F\n0.586962 0.760887 0.586963 F\n0.413038 0.239114 0.413038 F\n0.421100 0.240056 0.909477 F\n0.909478 0.240056 0.421100 F\n0.909478 0.240056 0.909477 F\n",
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"volume": 150.4593416905438,
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"formula_full": "Li2 Fe3 F8",
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"formula_anonymous": "A2B3C8",
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{
"id": "jvasp-11512",
"created_at": "2022-09-04T14:36:32.468670Z",
"updated_at": "2022-09-04T14:36:32.468704Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n4.746147 0.001931 -1.478803\n-0.859985 5.111207 -2.753408\n-0.001396 -0.000614 6.254321\nCa Mn O\n2 3 8\ndirect\n0.666569 0.724993 0.449984 Ca\n0.333429 0.275009 0.550016 Ca\n0.499999 0.999999 -0.000000 Mn\n0.999999 0.740774 0.000000 Mn\n0.999999 0.259226 0.000000 Mn\n0.041443 0.396617 0.793234 O\n0.958556 0.603383 0.206766 O\n0.097642 0.903056 0.806110 O\n0.902357 0.096945 0.193890 O\n0.391857 0.323343 0.201276 O\n0.391856 0.877934 0.201276 O\n0.608144 0.122066 0.798724 O\n0.608143 0.676658 0.798724 O\n",
"nsites": 13,
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"density": 4.082238737842901,
"density_atomic": 0.0856888246593304,
"volume": 151.71173197536055,
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"formula_full": "Ca2 Mn3 O8",
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"formula_anonymous": "A2B3C8",
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{
"id": "jvasp-85672",
"created_at": "2022-09-04T14:36:19.385399Z",
"updated_at": "2022-09-04T14:36:19.385419Z",
"structure_string": "V1 H6 O3 F3\n1.0\n5.199402 3.335241 2.778697\n-4.780395 3.437892 0.851375\n0.823197 -6.547120 1.492183\nV H O F\n1 6 3 3\ndirect\n0.680632 0.821341 0.934852 V\n0.846663 0.112144 0.637532 H\n0.183794 0.959675 0.897091 H\n0.180573 0.777184 0.350697 H\n0.263067 0.715053 0.352476 H\n0.947056 0.294571 0.721037 H\n0.090027 0.807834 0.716045 H\n0.581266 0.644287 0.558600 O\n0.583138 0.407077 0.562380 O\n0.435031 0.707154 0.982879 O\n0.517578 0.503876 -0.009330 F\n0.004234 0.059194 0.239137 F\n0.701145 0.204820 0.070813 F\n",
"nsites": 13,
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"elements": [
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"density_atomic": 0.08080241064201094,
"volume": 160.8862891182236,
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"formula_full": "V1 H6 O3 F3",
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"formula_anonymous": "AB3C3D6",
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{
"id": "jvasp-88757",
"created_at": "2022-09-04T14:36:15.254921Z",
"updated_at": "2022-09-04T14:36:15.254947Z",
"structure_string": "Li9 S3 N1\n1.0\n5.467999 -0.000000 0.000000\n-0.000000 5.467999 -0.000000\n-0.000000 -0.000000 5.467999\nLi S N\n9 3 1\ndirect\n0.783461 0.216539 0.783461 Li\n0.216539 0.216539 0.216539 Li\n0.783461 0.783461 0.783461 Li\n0.216539 0.783461 0.216539 Li\n0.783461 0.216539 0.216539 Li\n0.783461 0.783461 0.216539 Li\n0.500000 0.500000 0.500000 Li\n0.216539 0.783461 0.783461 Li\n0.216539 0.216539 0.783461 Li\n0.500000 0.500000 0.000000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 N\n",
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"elements": [
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"N"
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"chemical_system": "Li-N-S",
"density": 1.7538096996952668,
"density_atomic": 0.07951664958738544,
"volume": 163.48777353494438,
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"formula_full": "Li9 S3 N1",
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{
"id": "jvasp-50349",
"created_at": "2022-09-04T14:36:19.702733Z",
"updated_at": "2022-09-04T14:36:19.702760Z",
"structure_string": "Li1 Ti4 O8\n1.0\n0.000000 4.995609 0.009765\n2.973636 0.000000 0.000000\n0.000000 -0.204242 -9.627904\nLi Ti O\n1 4 8\ndirect\n0.068200 0.500001 0.541150 Li\n0.952480 0.000000 0.137288 Ti\n0.541722 0.000000 0.642886 Ti\n0.465638 0.500001 0.355190 Ti\n0.050023 0.500001 0.868735 Ti\n0.837824 0.000000 0.770016 O\n0.802176 0.500001 0.030971 O\n0.700395 0.500001 0.531699 O\n0.669737 0.000000 0.272140 O\n0.316341 0.500001 0.717478 O\n0.286019 0.000000 0.468545 O\n0.206198 0.000000 0.966619 O\n0.164249 0.500001 0.227779 O\n",
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"elements": [
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"O"
],
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"density": 3.7897874076302327,
"density_atomic": 0.09089779848189852,
"volume": 143.01776519470747,
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"formula_full": "Li1 Ti4 O8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 6
},
{
"id": "jvasp-85764",
"created_at": "2022-09-04T14:36:19.637660Z",
"updated_at": "2022-09-04T14:36:19.637687Z",
"structure_string": "K2 Pb1 S2 O8\n1.0\n6.384573 0.708636 8.477214\n3.339263 5.487647 8.477214\n1.112064 0.708636 10.554110\nK Pb S O\n2 1 2 8\ndirect\n0.726219 0.726223 0.726220 K\n0.273779 0.273780 0.273779 K\n0.499999 0.500001 0.500000 Pb\n0.592773 0.592777 0.592775 S\n0.407224 0.407226 0.407225 S\n0.715961 0.715964 0.289979 O\n0.284036 0.710021 0.284037 O\n0.715961 0.289981 0.715962 O\n0.710019 0.284039 0.284037 O\n0.284036 0.284039 0.710020 O\n0.359329 0.359331 0.359330 O\n0.289978 0.715964 0.715962 O\n0.640668 0.640672 0.640670 O\n",
"nsites": 13,
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"elements": [
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"S",
"O"
],
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"density": 2.817294720623324,
"density_atomic": 0.04618844414772304,
"volume": 281.45568095826115,
"volume_molar": 13.038197911017697,
"formula_full": "K2 Pb1 S2 O8",
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"formula_anonymous": "AB2C2D8",
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},
{
"id": "jvasp-9314",
"created_at": "2022-09-04T14:36:32.532588Z",
"updated_at": "2022-09-04T14:36:32.532617Z",
"structure_string": "Ba1 Sb4 O8\n1.0\n3.124490 -5.411777 0.000000\n3.124490 5.411777 0.000000\n-0.000000 0.000000 7.110093\nBa Sb O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.278474 Sb\n0.666667 0.333333 0.278474 Sb\n0.333333 0.666667 0.721526 Sb\n0.666667 0.333333 0.721526 Sb\n0.660971 0.660971 0.268240 O\n-0.000000 0.339029 0.268240 O\n0.339029 -0.000000 0.268240 O\n0.339029 0.339029 0.731760 O\n0.660971 -0.000000 0.731760 O\n-0.000000 0.660971 0.731760 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 13,
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"elements": [
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"density": 5.195791995981365,
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"volume": 240.44973823036068,
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"formula_full": "Ba1 Sb4 O8",
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"formula_anonymous": "AB4C8",
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},
{
"id": "jvasp-101948",
"created_at": "2022-09-04T14:36:44.291045Z",
"updated_at": "2022-09-04T14:36:44.291061Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n4.068724 0.056177 0.508557\n0.898827 3.967315 0.537615\n0.031518 -0.025620 7.450774\nCd H C O\n1 4 4 4\ndirect\n0.301597 0.209757 0.716522 Cd\n0.527441 0.134148 0.338732 H\n0.958180 -0.007818 0.258456 H\n0.376639 0.982588 0.094039 H\n0.519517 0.552294 0.174610 H\n0.765245 0.652817 0.461849 C\n0.720843 0.913872 0.298110 C\n0.597308 0.789757 0.134844 C\n0.858580 0.745709 0.971205 C\n0.528384 0.684606 0.595574 O\n0.025665 0.411000 0.461223 O\n0.826893 0.982866 0.837610 O\n0.100383 0.485327 0.971773 O\n",
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"density_atomic": 0.10844611918165417,
"volume": 119.87519791486655,
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"formula_full": "Cd1 H4 C4 O4",
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"formula_anonymous": "AB4C4D4",
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{
"id": "jvasp-11803",
"created_at": "2022-09-04T14:37:00.635571Z",
"updated_at": "2022-09-04T14:37:00.635596Z",
"structure_string": "Ba3 Mn2 O8\n1.0\n5.362059 0.004197 5.853876\n2.278615 4.853824 5.853876\n0.006602 0.004197 7.938482\nBa Mn O\n3 2 8\ndirect\n0.793087 0.793088 0.793089 Ba\n0.206912 0.206912 0.206913 Ba\n0.000000 0.000000 0.000000 Ba\n0.592602 0.592603 0.592604 Mn\n0.407397 0.407397 0.407398 Mn\n0.670784 0.670785 0.670786 O\n0.329214 0.329215 0.329215 O\n0.273258 0.757909 0.273259 O\n0.757909 0.273259 0.273259 O\n0.273258 0.273259 0.757909 O\n0.726741 0.726742 0.242092 O\n0.242090 0.726742 0.726743 O\n0.726741 0.242092 0.726742 O\n",
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"formula_full": "Ba3 Mn2 O8",
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{
"id": "jvasp-52375",
"created_at": "2022-09-04T14:36:55.497778Z",
"updated_at": "2022-09-04T14:36:55.497801Z",
"structure_string": "Hf1 Mn6 Sn6\n1.0\n2.698708 -4.674301 -0.000000\n2.698708 4.674301 0.000000\n-0.000000 0.000000 8.939219\nHf Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.752704 Mn\n0.000000 0.500000 0.247297 Mn\n0.500000 0.000000 0.752704 Mn\n0.500000 0.000000 0.247297 Mn\n0.500000 0.500000 0.752704 Mn\n0.500000 0.500000 0.247297 Mn\n0.333333 0.666667 0.000000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.674006 Sn\n0.000000 0.000000 0.325994 Sn\n0.666667 0.333333 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n",
"nsites": 13,
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],
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"density": 8.985482838285119,
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"volume": 225.52887027175916,
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"formula_full": "Hf1 Mn6 Sn6",
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"formula_anonymous": "AB6C6",
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"spacegroup": 191
},
{
"id": "jvasp-101947",
"created_at": "2022-09-04T14:36:44.689260Z",
"updated_at": "2022-09-04T14:36:44.689279Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.473569 0.021861 0.823857\n1.527602 4.764562 1.136806\n0.071083 -0.114394 7.167955\nCd H C O\n1 4 4 4\ndirect\n0.666403 0.239554 0.728428 Cd\n0.133436 0.976990 0.250497 H\n0.604315 0.027150 0.170926 H\n0.415354 0.488125 0.205474 H\n0.851351 0.454251 0.286783 H\n0.497199 0.880897 0.469929 C\n0.452357 0.879723 0.264649 C\n0.639198 0.595189 0.192481 C\n0.886264 0.599011 0.987773 C\n0.335032 0.124274 0.532176 O\n0.705093 0.668224 0.564289 O\n-0.029147 0.814126 0.896627 O\n0.031395 0.357284 0.923313 O\n",
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],
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"density": 3.2038670359468435,
"density_atomic": 0.10977780487412098,
"volume": 118.42102340183175,
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"formula_full": "Cd1 H4 C4 O4",
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"formula_anonymous": "AB4C4D4",
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}
]
}