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{
"id": "jvasp-86430",
"created_at": "2022-09-04T14:36:07.777686Z",
"updated_at": "2022-09-04T14:36:07.777714Z",
"structure_string": "Ba1 Mo6 S8\n1.0\n6.691086 0.013752 0.164597\n0.160935 6.689164 0.164597\n0.014058 0.013752 6.693096\nBa Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.434145 0.764232 0.583056 Mo\n0.764233 0.583054 0.434146 Mo\n0.583055 0.434145 0.764234 Mo\n0.565855 0.235767 0.416945 Mo\n0.235767 0.416944 0.565855 Mo\n0.416945 0.565854 0.235768 Mo\n0.748086 0.748085 0.748087 S\n0.251914 0.251914 0.251915 S\n0.608412 0.877350 0.263604 S\n0.877351 0.263603 0.608413 S\n0.263603 0.608412 0.877352 S\n0.391588 0.122649 0.736397 S\n0.122649 0.736396 0.391588 S\n0.736397 0.391587 0.122650 S\n",
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{
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"structure_string": "Ba1 Mo6 S8\n1.0\n6.692558 -0.033295 0.044660\n0.212413 6.689772 0.037156\n0.134860 0.136755 6.691047\nBa Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.565885 0.416932 0.235765 Mo\n0.434115 0.583066 0.764236 Mo\n0.416944 0.235756 0.565847 Mo\n0.583056 0.764242 0.434154 Mo\n0.235812 0.565839 0.416965 Mo\n0.764188 0.434160 0.583036 Mo\n0.251986 0.251859 0.251925 S\n0.748014 0.748140 0.748076 S\n0.391597 0.736367 0.122675 S\n0.608403 0.263631 0.877326 S\n0.736421 0.122631 0.391556 S\n0.263579 0.877367 0.608445 S\n0.122631 0.391602 0.736402 S\n0.877369 0.608397 0.263599 S\n",
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"formula_anonymous": "AB6C8",
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"spacegroup": 148
},
{
"id": "jvasp-101908",
"created_at": "2022-09-04T14:37:11.896775Z",
"updated_at": "2022-09-04T14:37:11.896796Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.404517 -0.019162 -0.533651\n-2.055420 4.372238 0.478473\n-0.125195 0.093724 7.428652\nZn H C O\n1 6 5 4\ndirect\n0.033732 0.742275 0.268011 Zn\n0.241986 0.390210 0.647170 H\n0.017490 0.010250 0.573317 H\n0.520138 0.907111 0.750352 H\n0.881971 0.478928 0.808146 H\n0.218463 0.921081 0.876503 H\n0.586437 0.457746 0.948895 H\n0.495269 0.269303 0.466970 C\n0.266996 0.185136 0.617446 C\n0.419515 0.060078 0.789570 C\n0.692607 0.318668 0.897490 C\n0.882586 0.218803 0.056482 C\n0.732832 0.541074 0.462669 O\n0.463780 0.069159 0.359625 O\n0.835205 0.938679 0.070284 O\n0.092399 0.415431 0.165573 O\n",
"nsites": 16,
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"formula_full": "Zn1 H6 C5 O4",
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"spacegroup": 1
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{
"id": "jvasp-112014",
"created_at": "2022-09-04T14:38:42.708621Z",
"updated_at": "2022-09-04T14:38:42.708643Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.400509 0.021239 0.531141\n2.052486 4.374434 0.467124\n0.127107 0.108510 7.429993\nZn H C O\n1 6 5 4\ndirect\n0.024048 -0.001278 0.258615 Zn\n0.576095 0.283490 0.577711 H\n0.872132 0.262060 0.718364 H\n0.208417 0.820083 0.650335 H\n0.007398 0.730738 0.953392 H\n0.510631 0.833761 0.776406 H\n0.231820 0.350889 0.879423 H\n0.872753 0.522237 0.470165 C\n0.682623 0.422420 0.629134 C\n0.409647 0.680957 0.737163 C\n0.257012 0.555887 0.909217 C\n0.485491 0.471677 0.059647 C\n0.082780 0.325537 0.361162 O\n0.825267 0.802370 0.456284 O\n0.454192 0.671815 0.166970 O\n0.723003 0.199892 0.063968 O\n",
"nsites": 16,
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"elements": [
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{
"id": "jvasp-103912",
"created_at": "2022-09-04T14:36:57.409405Z",
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"structure_string": "Zn1 H6 C5 O4\n1.0\n4.280764 -0.123613 1.291945\n1.916527 4.427707 0.703533\n0.275042 -0.286408 7.687239\nZn H C O\n1 6 5 4\ndirect\n0.273351 0.056650 0.268616 Zn\n0.350215 0.627632 0.664533 H\n0.088348 0.616856 0.537173 H\n0.227301 0.182075 0.852054 H\n0.889983 0.701619 0.971430 H\n0.946439 0.217116 0.725901 H\n0.629500 0.764225 0.832172 H\n0.562049 0.257211 0.483031 C\n0.260247 0.479514 0.617199 C\n0.058506 0.340765 0.777717 C\n0.780291 0.587969 0.908974 C\n0.529099 0.492666 0.062053 C\n0.830601 0.318438 0.419192 O\n0.544211 0.022401 0.437427 O\n0.531320 0.231762 0.054126 O\n0.315453 0.671214 0.193691 O\n",
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"density_atomic": 0.10952827550801464,
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"spacegroup": 1
},
{
"id": "jvasp-106031",
"created_at": "2022-09-04T14:36:22.337959Z",
"updated_at": "2022-09-04T14:36:22.337985Z",
"structure_string": "Mn3 V1 P4\n1.0\n3.189277 0.000000 0.000000\n0.000000 5.326674 0.018406\n0.000000 -0.001591 5.930935\nMn V P\n3 1 4\ndirect\n0.500001 0.002258 0.196337 Mn\n0.000000 0.495221 0.693182 Mn\n0.000000 0.994365 0.802858 Mn\n0.500001 0.507301 0.305070 V\n0.500001 0.695036 0.924315 P\n0.500001 0.191951 0.577301 P\n0.000000 0.299158 0.066534 P\n0.000000 0.814709 0.434409 P\n",
"nsites": 8,
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"elements": [
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"V",
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],
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"density": 5.5977005704593354,
"density_atomic": 0.07939955363914383,
"volume": 100.75623392492241,
"volume_molar": 7.584602789292126,
"formula_full": "Mn3 V1 P4",
"formula_reduced": "Mn3VP4",
"formula_anonymous": "AB3C4",
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"spacegroup": 6
},
{
"id": "jvasp-39740",
"created_at": "2022-09-04T14:37:47.609269Z",
"updated_at": "2022-09-04T14:37:47.609288Z",
"structure_string": "Cr1 Si1 Ru2\n1.0\n-0.000000 2.964196 2.964196\n2.964196 0.000000 2.964196\n2.964196 2.964196 0.000000\nCr Si Ru\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Cr\n0.750000 0.750000 0.750000 Si\n0.000000 0.000000 0.000000 Ru\n0.500001 0.500001 0.500001 Ru\n",
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"elements": [
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"density_atomic": 0.07679080936243066,
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"spacegroup": 225
},
{
"id": "jvasp-103910",
"created_at": "2022-09-04T14:36:33.431049Z",
"updated_at": "2022-09-04T14:36:33.431076Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.607267 -0.225306 -1.100287\n-1.919357 4.137696 -0.078208\n-0.381842 0.172862 8.069545\nZn H C O\n1 6 5 4\ndirect\n0.108885 0.444704 0.244551 Zn\n0.607601 0.845693 0.601621 H\n0.609489 0.170758 0.719807 H\n0.068374 0.450568 0.638371 H\n0.261717 0.362930 0.930628 H\n0.062725 0.761585 0.761375 H\n0.629001 0.572669 0.868300 H\n0.252380 -0.000989 0.468627 C\n0.449216 0.937015 0.635952 C\n0.227469 0.677684 0.728337 C\n0.424447 0.597140 0.893935 C\n0.568719 0.865827 0.043459 C\n0.017486 0.758760 0.359025 O\n0.331705 0.301188 0.446831 O\n0.822517 0.133955 0.037476 O\n0.440976 0.834566 0.165332 O\n",
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},
{
"id": "jvasp-112086",
"created_at": "2022-09-04T14:38:42.760343Z",
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"structure_string": "Zn1 H6 C5 O4\n1.0\n3.881351 -0.259415 -0.341115\n-1.454358 4.502232 -0.145239\n-0.389294 0.039697 8.247701\nZn H C O\n1 6 5 4\ndirect\n0.009482 0.764176 0.244531 Zn\n-0.001038 0.383227 0.630458 H\n0.548627 0.369099 0.553514 H\n0.704502 0.930158 0.799726 H\n0.908149 0.470684 0.919117 H\n0.260954 0.933952 0.723824 H\n0.470527 0.474993 0.846657 H\n0.667786 0.007738 0.462119 C\n0.706417 0.229214 0.602669 C\n0.556702 0.078675 0.755052 C\n0.613618 0.321297 0.889958 C\n0.472937 0.212133 0.048545 C\n0.923812 0.081203 0.372563 O\n0.379505 0.760364 0.435793 O\n0.243916 0.937544 0.049361 O\n0.569325 0.397049 0.174787 O\n",
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{
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"created_at": "2022-09-04T14:38:44.881469Z",
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"structure_string": "Zn1 H6 C5 O4\n1.0\n3.881581 -0.258476 -0.332909\n-1.450868 4.498845 -0.149969\n-0.396934 0.036899 8.252537\nZn H C O\n1 6 5 4\ndirect\n0.346420 0.918027 0.264549 Zn\n0.334931 0.537337 0.650463 H\n0.884621 0.523288 0.573829 H\n0.040895 0.083952 0.819466 H\n0.243745 0.624990 0.938874 H\n0.597290 0.087643 0.743864 H\n0.805756 0.628713 0.866918 H\n0.004043 0.161771 0.482120 C\n0.042497 0.383270 0.622742 C\n0.892889 0.232511 0.775004 C\n0.949449 0.475214 0.909947 C\n0.809396 0.365927 0.068539 C\n0.260105 0.235280 0.392572 O\n0.715821 0.914355 0.455749 O\n0.580404 0.091228 0.069359 O\n0.906223 0.550870 0.194809 O\n",
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{
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"created_at": "2022-09-04T14:37:13.574387Z",
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"structure_string": "Zn1 H6 C5 O4\n1.0\n4.331670 0.000553 0.652302\n1.914625 4.419074 1.051339\n0.164967 -0.175734 7.493478\nZn H C O\n1 6 5 4\ndirect\n0.518107 0.279592 0.724520 Zn\n0.219836 0.630682 0.405074 H\n0.978795 0.025993 0.394373 H\n0.456491 0.110732 0.173247 H\n0.896611 0.565930 0.234817 H\n0.211047 -0.028441 0.088192 H\n0.650265 0.447557 0.133512 H\n0.424226 0.874688 0.523674 C\n0.235373 0.851491 0.380295 C\n0.397744 0.911561 0.185103 C\n0.712189 0.642591 0.132841 C\n0.908896 0.685366 0.948280 C\n0.607104 0.645256 0.626772 O\n0.398507 0.141825 0.529162 O\n0.868548 0.945228 0.858466 O\n0.128898 0.439477 0.900603 O\n",
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{
"id": "jvasp-101906",
"created_at": "2022-09-04T14:37:08.770355Z",
"updated_at": "2022-09-04T14:37:08.770371Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n3.885842 0.207391 -0.089895\n1.446823 4.436020 0.287816\n-0.666265 0.015568 8.326923\nZn H C O\n1 6 5 4\ndirect\n0.966844 0.738697 0.754514 Zn\n-0.002822 0.366586 0.370063 H\n0.447870 0.351169 0.439564 H\n0.283491 0.907346 0.206283 H\n0.093058 0.456514 0.084884 H\n0.728406 0.907672 0.274477 H\n0.537846 0.448838 0.145649 H\n0.322547 -0.011763 0.537953 C\n0.287794 0.210376 0.395849 C\n0.435067 0.055957 0.245591 C\n0.383624 0.299530 0.109128 C\n0.511910 0.186592 0.950588 C\n0.064015 0.061696 0.627419 O\n0.610495 0.740121 0.564913 O\n0.739468 0.909473 0.950143 O\n0.407674 0.370628 0.823421 O\n",
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]
}