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{
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"results": [
{
"id": "jvasp-52912",
"created_at": "2022-09-04T14:37:01.186297Z",
"updated_at": "2022-09-04T14:37:01.186322Z",
"structure_string": "Mg8 Ni4 H16\n1.0\n6.608645 3.189168 -2.865433\n-6.608645 3.189168 2.865433\n-0.007635 0.000000 6.473288\nMg Ni H\n8 4 16\ndirect\n0.776427 0.247073 0.582688 Mg\n0.247072 0.776427 0.917312 Mg\n0.223573 0.752928 0.417312 Mg\n0.752928 0.223573 0.082688 Mg\n0.968989 0.968990 0.750000 Mg\n0.031011 0.031011 0.250000 Mg\n0.468180 0.468181 0.750000 Mg\n0.531820 0.531820 0.250000 Mg\n0.349280 0.108131 0.078114 Ni\n0.108131 0.349281 0.421886 Ni\n0.650720 0.891869 0.921886 Ni\n0.891869 0.650720 0.578114 Ni\n0.890925 0.138755 0.930997 H\n0.138754 0.890926 0.569003 H\n0.308542 0.283389 0.060953 H\n0.283389 0.308542 0.439047 H\n0.691458 0.716612 0.939047 H\n0.716612 0.691459 0.560953 H\n0.464286 0.185846 0.875472 H\n0.485997 0.907977 0.696902 H\n0.535714 0.814155 0.124528 H\n0.814155 0.535714 0.375472 H\n0.514003 0.092024 0.303098 H\n0.092024 0.514003 0.196902 H\n0.861246 0.109075 0.430997 H\n0.907976 0.485998 0.803098 H\n0.185845 0.464287 0.624528 H\n0.109075 0.861246 0.069003 H\n",
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{
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"structure_string": "Y2 Cl6\n1.0\n6.221238 -0.020009 -1.147453\n-1.874527 5.629605 -3.398881\n-0.004527 -0.000937 6.838032\nY Cl\n2 6\ndirect\n-0.000001 0.166259 0.833741 Y\n-0.000000 0.833742 0.166259 Y\n0.245549 0.935602 0.582289 Cl\n0.754450 0.417711 0.064399 Cl\n0.745694 0.776280 0.776280 Cl\n0.254306 0.223720 0.223720 Cl\n0.245549 0.582289 0.935601 Cl\n0.754450 0.064398 0.417711 Cl\n",
"nsites": 8,
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"formula_full": "Y2 Cl6",
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},
{
"id": "jvasp-94744",
"created_at": "2022-09-04T14:35:55.262220Z",
"updated_at": "2022-09-04T14:35:55.262258Z",
"structure_string": "Mg6 Nb1 Al1\n1.0\n6.257645 0.164594 0.000000\n-2.986279 5.172388 0.000000\n0.000000 0.000000 4.952821\nMg Nb Al\n6 1 1\ndirect\n0.656366 0.328572 0.250000 Mg\n0.656366 0.827795 0.250000 Mg\n0.335325 0.158641 0.750000 Mg\n0.335325 0.676684 0.750000 Mg\n0.851435 0.175718 0.750000 Mg\n0.849579 0.674790 0.750000 Mg\n0.152396 0.826199 0.250000 Nb\n0.163208 0.331602 0.250000 Al\n",
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"elements": [
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"volume": 162.74222678888603,
"volume_molar": 12.250707466481431,
"formula_full": "Mg6 Nb1 Al1",
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"spacegroup": 38
},
{
"id": "jvasp-48878",
"created_at": "2022-09-04T14:36:20.976226Z",
"updated_at": "2022-09-04T14:36:20.976250Z",
"structure_string": "Li7 Ni1 O4 F2\n1.0\n5.399724 0.024358 -0.001948\n-1.953829 4.985487 0.036055\n-2.579698 -1.156188 4.746840\nLi Ni O F\n7 1 4 2\ndirect\n0.590252 0.127533 0.311272 Li\n0.751217 0.520618 0.701540 Li\n0.115275 0.197779 0.639276 Li\n0.313029 0.651512 0.984244 Li\n0.901104 0.764745 0.358651 Li\n0.169864 0.455568 0.297695 Li\n0.459137 0.933553 0.682952 Li\n0.013414 0.000283 0.002577 Ni\n0.856201 0.218227 0.763621 O\n0.874208 0.083574 0.227345 O\n0.124307 0.878308 0.767267 O\n0.207982 0.813494 0.254542 O\n0.543589 0.471912 0.289454 F\n0.414984 0.543870 0.711533 F\n",
"nsites": 14,
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"elements": [
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"O",
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"density_atomic": 0.10919975009963061,
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"formula_full": "Li7 Ni1 O4 F2",
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{
"id": "jvasp-22634",
"created_at": "2022-09-04T14:37:01.502165Z",
"updated_at": "2022-09-04T14:37:01.502207Z",
"structure_string": "P6 N10\n1.0\n4.934097 0.005087 -1.011355\n-1.832268 4.594187 -0.951010\n0.003316 -0.009091 8.806337\nP N\n6 10\ndirect\n0.231504 0.481503 0.750001 P\n0.374893 0.661964 0.444281 P\n0.282319 0.069389 0.944281 P\n0.625109 0.338038 0.555720 P\n0.717682 0.930613 0.055720 P\n0.768498 0.518498 0.250001 P\n0.612379 0.500883 0.400597 N\n0.299983 0.227580 0.807321 N\n0.387622 0.499118 0.599404 N\n0.600286 0.211783 0.099404 N\n0.920260 0.492663 0.692680 N\n0.700018 0.772422 0.192680 N\n0.500001 0.000000 0.500001 N\n0.399715 0.788218 0.900597 N\n0.079741 0.507339 0.307321 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.08013564473297363,
"volume": 199.66146217847097,
"volume_molar": 7.514933934913554,
"formula_full": "P6 N10",
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},
{
"id": "jvasp-62553",
"created_at": "2022-09-04T14:35:55.045666Z",
"updated_at": "2022-09-04T14:35:55.045694Z",
"structure_string": "Na2 Ca2 Be4 B4 O12 F2\n1.0\n14.187383 -0.028731 0.000019\n-0.009327 4.661592 0.000002\n-0.004658 2.330797 4.033996\nNa Ca Be B O F\n2 2 4 4 12 2\ndirect\n0.862721 0.888899 0.991358 Na\n0.362721 0.880262 0.008641 Na\n0.611799 0.903644 0.982562 Ca\n0.111799 0.886208 0.017439 Ca\n0.974239 0.258076 0.319927 Be\n0.474238 0.578002 0.680077 Be\n0.748880 0.208850 0.362940 Be\n0.248880 0.571795 0.637058 Be\n0.722517 0.525741 0.694804 B\n0.000836 0.590614 0.637493 B\n0.222518 0.220547 0.305196 B\n0.500836 0.228105 0.362510 B\n0.235218 0.494701 0.338661 O\n0.735219 0.833363 0.661338 O\n0.231073 0.253474 0.993460 O\n0.731071 0.246929 0.006544 O\n0.486332 0.257919 0.640368 O\n0.986333 0.898284 0.359635 O\n0.524572 0.920454 0.406849 O\n0.496201 0.503544 0.050803 O\n0.996200 0.554348 0.949197 O\n0.696140 0.476496 0.435236 O\n0.024571 0.327304 0.593154 O\n0.196140 0.911739 0.564760 O\n0.361119 0.684602 0.614903 F\n0.861120 0.299494 0.385099 F\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.09745479209116409,
"volume": 266.79036958673413,
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"formula_full": "Na2 Ca2 Be4 B4 O12 F2",
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{
"id": "jvasp-42904",
"created_at": "2022-09-04T14:38:12.629855Z",
"updated_at": "2022-09-04T14:38:12.629880Z",
"structure_string": "Li4 V2 Si2 C2 O14\n1.0\n0.000000 5.009857 0.013137\n6.297722 0.000000 0.000000\n0.000000 -0.445989 -8.426669\nLi V Si C O\n4 2 2 2 14\ndirect\n0.754092 0.487081 0.219852 Li\n0.754092 0.012919 0.219852 Li\n0.245908 0.512919 0.780147 Li\n0.245908 0.987080 0.780147 Li\n0.189991 0.250000 0.341635 V\n0.810009 0.750000 0.658365 V\n0.300454 0.750000 0.422009 Si\n0.699546 0.250000 0.577991 Si\n0.265197 0.250000 0.049624 C\n0.734803 0.750000 0.950376 C\n0.534531 0.750000 0.842479 O\n0.801524 0.040872 0.678880 O\n0.801524 0.459128 0.678880 O\n0.170211 0.750000 0.597321 O\n0.372058 0.250000 0.549434 O\n0.627942 0.750000 0.450566 O\n0.029216 0.250000 0.109670 O\n0.198476 0.540871 0.321119 O\n0.198476 0.959128 0.321119 O\n0.465470 0.250000 0.157521 O\n0.970785 0.750000 0.890329 O\n0.702167 0.750000 0.097710 O\n0.829790 0.250000 0.402678 O\n0.297833 0.250000 0.902290 O\n",
"nsites": 24,
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"density_atomic": 0.09028316354955238,
"volume": 265.8302950009885,
"volume_molar": 6.670281061534488,
"formula_full": "Li4 V2 Si2 C2 O14",
"formula_reduced": "Li2VSiCO7",
"formula_anonymous": "ABCD2E7",
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"spacegroup": 11
},
{
"id": "jvasp-45229",
"created_at": "2022-09-04T14:38:02.866248Z",
"updated_at": "2022-09-04T14:38:02.866260Z",
"structure_string": "Li6 V2 P2 C2 O14\n1.0\n0.000000 5.150005 0.050260\n6.576259 0.000000 0.000000\n0.000000 -0.279291 -8.207687\nLi V P C O\n6 2 2 2 14\ndirect\n0.043956 0.512192 0.005389 Li\n0.418776 0.230941 0.835346 Li\n0.429834 0.366303 0.496441 Li\n0.570165 0.866303 0.503560 Li\n0.581223 0.730941 0.164654 Li\n0.956043 0.012192 0.994611 Li\n0.068003 0.748629 0.736330 V\n0.931996 0.248629 0.263671 V\n0.038698 0.750455 0.326872 P\n0.961302 0.250455 0.673128 P\n0.529295 0.740006 0.852186 C\n0.470705 0.240006 0.147815 C\n0.918753 0.565830 0.228697 O\n0.931755 0.934049 0.223996 O\n0.533394 0.240999 0.301513 O\n0.338143 0.739029 0.339770 O\n0.918314 0.763267 0.495738 O\n0.081685 0.263267 0.504262 O\n0.342609 0.729039 0.955559 O\n0.466606 0.740999 0.698487 O\n0.068245 0.434049 0.776004 O\n0.081246 0.065830 0.771303 O\n0.767631 0.753864 0.906000 O\n0.232368 0.253864 0.094001 O\n0.661857 0.239029 0.660231 O\n0.657390 0.229039 0.044441 O\n",
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"formula_full": "Li6 V2 P2 C2 O14",
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{
"id": "jvasp-9383",
"created_at": "2022-09-04T14:38:10.708456Z",
"updated_at": "2022-09-04T14:38:10.708479Z",
"structure_string": "Na4 S2 O8\n1.0\n5.267265 0.019600 0.000000\n-2.285746 4.745507 0.000000\n0.000000 0.000000 6.952566\nNa S O\n4 2 8\ndirect\n0.189661 0.810340 0.750000 Na\n0.810340 0.189661 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.850513 0.149488 0.750000 S\n0.149487 0.850513 0.250000 S\n0.245187 0.754814 0.076706 O\n0.754814 0.245187 0.576707 O\n0.754814 0.245187 0.923294 O\n0.245187 0.754814 0.423294 O\n0.164716 0.266902 0.750000 O\n0.835284 0.733099 0.250000 O\n0.733098 0.835284 0.750000 O\n0.266902 0.164716 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:37:59.975019Z",
"updated_at": "2022-09-04T14:37:59.975043Z",
"structure_string": "Ga4 P4 S16\n1.0\n0.000000 8.055724 0.264446\n7.858803 0.000000 0.000000\n0.000000 -7.617484 -9.115825\nGa P S\n4 4 16\ndirect\n0.376055 0.534857 0.616592 Ga\n0.623945 0.034857 0.883409 Ga\n0.623945 0.465143 0.383408 Ga\n0.376055 0.965142 0.116592 Ga\n0.358201 0.743880 0.353445 P\n0.358202 0.756120 0.853446 P\n0.641799 0.256120 0.646555 P\n0.641798 0.243880 0.146554 P\n0.222286 0.535890 0.724559 S\n0.222286 0.964110 0.224558 S\n0.251343 0.725338 0.969862 S\n0.748658 0.225338 0.530138 S\n0.748658 0.274662 0.030138 S\n0.251342 0.774661 0.469862 S\n0.298498 0.233093 0.009814 S\n0.753527 0.023073 0.273338 S\n0.701503 0.766906 0.990186 S\n0.298498 0.266906 0.509815 S\n0.777715 0.035890 0.775442 S\n0.246473 0.523073 0.226662 S\n0.246473 0.976926 0.726662 S\n0.753528 0.476927 0.773338 S\n0.701502 0.733093 0.490185 S\n0.777714 0.464110 0.275441 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.709476322190062,
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"volume": 561.2769445513079,
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"formula_full": "Ga4 P4 S16",
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},
{
"id": "jvasp-115493",
"created_at": "2022-09-04T14:38:42.368857Z",
"updated_at": "2022-09-04T14:38:42.368883Z",
"structure_string": "Rb2 B1 O2\n1.0\n-2.018827 2.018827 8.035563\n2.018827 -2.018827 8.035563\n2.018827 2.018827 -8.035563\nRb B O\n2 1 2\ndirect\n0.365306 0.365306 0.000000 Rb\n0.634693 0.634693 0.000000 Rb\n0.000000 0.000000 0.000000 B\n0.920730 0.920730 0.000000 O\n0.079269 0.079269 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 2.7093890049059786,
"density_atomic": 0.03816765639583052,
"volume": 131.0009697254088,
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"formula_full": "Rb2 B1 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-64967",
"created_at": "2022-09-04T14:36:14.741792Z",
"updated_at": "2022-09-04T14:36:14.741817Z",
"structure_string": "Ca1 Ti1 Be2\n1.0\n-2.026799 2.026799 3.952646\n2.026799 -2.026799 3.952646\n2.026799 2.026799 -3.952646\nCa Ti Be\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ca\n0.750000 0.250000 0.500000 Ti\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n",
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],
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"formula_full": "Ca1 Ti1 Be2",
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}
]
}