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{
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{
"id": "jvasp-101894",
"created_at": "2022-09-04T14:36:58.738495Z",
"updated_at": "2022-09-04T14:36:58.738519Z",
"structure_string": "Ca2 H8 C8 O8\n1.0\n5.103947 -0.064441 -0.752002\n-1.916407 5.985854 -2.207102\n0.030915 -0.153800 8.337135\nCa H C O\n2 8 8 8\ndirect\n0.528868 0.212559 0.716651 Ca\n0.028867 0.712558 0.716651 Ca\n0.741457 0.187990 0.225947 H\n0.241457 0.687989 0.225947 H\n0.545906 0.011683 0.308278 H\n0.045904 0.511683 0.308277 H\n0.816333 0.737160 0.207352 H\n0.316333 0.237160 0.207352 H\n0.011876 0.913469 0.125018 H\n0.511877 0.413469 0.125018 H\n0.307419 0.363238 0.150727 C\n0.807419 0.863238 0.150727 C\n0.250364 0.561910 0.282572 C\n0.750365 0.061910 0.282572 C\n0.591159 0.739416 0.975881 C\n0.466613 0.685730 0.457421 C\n0.966614 0.185732 0.457422 C\n0.091159 0.239416 0.975880 C\n0.895255 0.313219 0.588757 O\n0.205618 0.169125 0.469046 O\n0.705618 0.669125 0.469046 O\n0.352176 0.756065 0.964260 O\n0.852178 0.256065 0.964260 O\n0.662480 0.611886 0.844543 O\n0.162480 0.111886 0.844544 O\n0.395254 0.813220 0.588757 O\n",
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"formula_full": "Ca2 H8 C8 O8",
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{
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"structure_string": "Ca2 H8 C8 O8\n1.0\n4.206046 -0.031450 -0.394669\n-1.008266 7.319048 -0.768481\n-0.131326 0.100467 7.844534\nCa H C O\n2 8 8 8\ndirect\n0.685931 0.283297 0.503141 Ca\n0.685932 0.283297 0.003141 Ca\n0.471038 0.683435 0.213173 H\n0.471037 0.683435 0.713173 H\n0.436435 0.796510 0.415060 H\n0.436435 0.796510 0.915060 H\n0.900803 0.883183 0.293129 H\n0.900801 0.883183 0.793129 H\n0.935371 0.770094 0.091241 H\n0.935371 0.770094 0.591241 H\n0.076218 0.843298 0.708952 C\n0.076218 0.843298 0.208953 C\n0.295603 0.723308 0.797343 C\n0.295603 0.723309 0.297343 C\n0.244669 0.022469 0.163916 C\n0.127169 0.544128 0.842367 C\n0.127170 0.544128 0.342367 C\n0.244669 0.022469 0.663916 C\n0.265073 0.463766 0.460148 O\n0.849613 0.475004 0.263497 O\n0.849615 0.475005 0.763497 O\n0.522221 0.091591 0.242787 O\n0.522221 0.091591 0.742788 O\n0.106790 0.102825 0.046124 O\n0.106788 0.102825 0.546123 O\n0.265072 0.463767 0.960146 O\n",
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"formula_full": "Ca2 H8 C8 O8",
"formula_reduced": "CaH4(CO)4",
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{
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"created_at": "2022-09-04T14:38:04.842883Z",
"updated_at": "2022-09-04T14:38:04.842907Z",
"structure_string": "Ca2 H8 S2 O12\n1.0\n5.640635 0.000000 0.110188\n-2.820318 7.659719 -0.055094\n2.673788 0.000000 5.747731\nCa H S O\n2 8 2 12\ndirect\n0.324520 0.149042 0.250000 Ca\n0.675478 0.850958 0.750001 Ca\n0.099787 0.655473 0.029609 H\n0.055687 0.655473 0.470392 H\n0.244640 0.493075 0.474298 H\n0.251566 0.506925 0.974298 H\n0.748432 0.493075 0.025703 H\n0.755358 0.506925 0.525703 H\n0.944312 0.344527 0.529609 H\n0.900212 0.344527 0.970392 H\n0.330973 0.161946 0.750000 S\n0.669026 0.838054 0.250001 S\n0.421320 0.049318 0.844075 O\n0.145732 0.367208 0.472235 O\n0.578678 0.950682 0.155926 O\n0.429757 0.730046 0.448737 O\n0.278524 0.632792 0.972235 O\n0.127998 0.049318 0.655925 O\n0.800286 0.730046 0.051264 O\n0.199713 0.269954 0.948737 O\n0.872000 0.950682 0.344076 O\n0.721475 0.367208 0.027766 O\n0.570241 0.269954 0.551263 O\n0.854267 0.632792 0.527766 O\n",
"nsites": 24,
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"elements": [
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"S",
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],
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"density_atomic": 0.09753008331911375,
"volume": 246.07791958377757,
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"formula_full": "Ca2 H8 S2 O12",
"formula_reduced": "CaH4SO6",
"formula_anonymous": "ABC4D6",
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{
"id": "jvasp-52417",
"created_at": "2022-09-04T14:37:42.822341Z",
"updated_at": "2022-09-04T14:37:42.822365Z",
"structure_string": "Ca2 H8 Se4 O14\n1.0\n6.723858 0.011484 -0.005573\n0.204415 6.953887 0.012474\n0.120087 2.325319 7.009852\nCa H Se O\n2 8 4 14\ndirect\n0.120561 0.771992 0.925098 Ca\n0.879441 0.228008 0.074901 Ca\n0.531278 0.761855 0.725691 H\n0.468724 0.238146 0.274309 H\n0.010890 0.539381 0.658865 H\n0.989111 0.460619 0.341135 H\n0.706490 0.790844 0.478039 H\n0.293511 0.209156 0.521961 H\n0.668628 0.567405 0.611310 H\n0.331373 0.432595 0.388690 H\n0.141104 0.819884 0.401396 Se\n0.858898 0.180116 0.598604 Se\n0.649571 0.748435 0.035710 Se\n0.350430 0.251565 0.964289 Se\n0.600866 0.702725 0.556800 O\n0.789700 0.959175 0.954696 O\n0.210302 0.040825 0.045303 O\n0.807634 0.585231 0.975430 O\n0.192367 0.414769 0.024570 O\n0.468794 0.794757 0.845368 O\n0.531207 0.205243 0.154631 O\n0.094451 0.080321 0.648509 O\n0.905550 0.919679 0.351490 O\n0.151173 0.639216 0.286014 O\n0.848829 0.360784 0.713986 O\n0.110219 0.651589 0.645413 O\n0.889782 0.348412 0.354586 O\n0.399136 0.297275 0.443200 O\n",
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],
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"density_atomic": 0.08548317812419491,
"volume": 327.5498245902835,
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"formula_full": "Ca2 H8 Se4 O14",
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"formula_anonymous": "AB2C4D7",
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"spacegroup": 2
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{
"id": "jvasp-77046",
"created_at": "2022-09-04T14:37:08.214773Z",
"updated_at": "2022-09-04T14:37:08.214799Z",
"structure_string": "Ca2 Hg1 Au1\n1.0\n-11.973748 2.523342 -2.792451\n-8.830042 0.373072 0.706892\n-7.330174 4.615342 -1.890957\nCa Hg Au\n2 1 1\ndirect\n0.751165 -0.000510 -0.000511 Ca\n0.248835 0.000511 0.000511 Ca\n0.500000 0.000000 -0.000000 Hg\n0.000000 0.000000 0.000000 Au\n",
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],
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"formula_full": "Ca2 Hg1 Au1",
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"spacegroup": 71
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{
"id": "jvasp-81491",
"created_at": "2022-09-04T14:37:11.533557Z",
"updated_at": "2022-09-04T14:37:11.533586Z",
"structure_string": "Ca2 Hg1 Au1\n1.0\n-10.243480 -0.000266 -5.914516\n-3.330600 -0.774109 -6.059867\n-4.159914 -3.119772 -4.623452\nCa Hg Au\n2 1 1\ndirect\n0.766285 -0.000001 -0.000000 Ca\n0.233715 0.000001 0.000002 Ca\n0.500000 0.000000 0.000001 Hg\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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{
"id": "jvasp-103589",
"created_at": "2022-09-04T14:36:35.360720Z",
"updated_at": "2022-09-04T14:36:35.360740Z",
"structure_string": "Ca2 Hg1 Bi1\n1.0\n4.740985 -0.000000 2.737209\n1.580328 4.469844 2.737209\n-0.000000 -0.000000 5.474418\nCa Hg Bi\n2 1 1\ndirect\n0.750001 0.749999 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hg\n0.500001 0.500000 0.500000 Bi\n",
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{
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"created_at": "2022-09-04T14:36:48.964621Z",
"updated_at": "2022-09-04T14:36:48.964641Z",
"structure_string": "Ca2 Hg1 Ge1\n1.0\n4.519477 0.000000 2.609322\n1.506492 4.261003 2.609322\n-0.000000 -0.000000 5.218642\nCa Hg Ge\n2 1 1\ndirect\n0.750000 0.749999 0.749999 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Ge\n",
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{
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"updated_at": "2022-09-04T14:37:41.859422Z",
"structure_string": "Ca2 Hg1 Pb1\n1.0\n0.000000 3.830884 3.830884\n3.830884 -0.000000 3.830884\n3.830884 3.830884 -0.000000\nCa Hg Pb\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Hg\n0.749998 0.749998 0.749998 Pb\n",
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{
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"updated_at": "2022-09-04T14:37:09.291998Z",
"structure_string": "Ca2 Hg2 Pb2\n1.0\n2.583387 -4.474557 -0.000000\n2.583387 4.474557 -0.000000\n0.000000 0.000000 7.236676\nCa Hg Pb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666668 0.333334 0.750000 Hg\n0.333334 0.666668 0.250000 Hg\n0.666668 0.333334 0.250000 Pb\n0.333334 0.666668 0.750000 Pb\n",
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},
{
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"structure_string": "Ca2 Hg6\n1.0\n3.340613 -5.786111 0.000000\n3.340613 5.786111 0.000000\n-0.000000 0.000000 5.165777\nCa Hg\n2 6\ndirect\n0.666667 0.333333 0.250000 Ca\n0.333333 0.666667 0.750000 Ca\n0.835174 0.670348 0.750000 Hg\n0.835174 0.164825 0.750000 Hg\n0.329651 0.164825 0.750000 Hg\n0.164825 0.329651 0.250000 Hg\n0.164825 0.835174 0.250000 Hg\n0.670348 0.835174 0.250000 Hg\n",
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{
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"created_at": "2022-09-04T14:35:52.340893Z",
"updated_at": "2022-09-04T14:35:52.340921Z",
"structure_string": "Ca2 Hg6\n1.0\n0.000000 0.000000 -5.166216\n-3.341101 -5.785284 -0.000000\n-3.341101 5.785284 0.000000\nCa Hg\n2 6\ndirect\n0.750001 0.666651 0.333349 Ca\n0.250000 0.333349 0.666651 Ca\n0.750001 0.164821 0.329757 Hg\n0.750001 0.164766 0.835234 Hg\n0.750001 0.670243 0.835179 Hg\n0.250000 0.835179 0.670243 Hg\n0.250000 0.835234 0.164766 Hg\n0.250000 0.329757 0.164821 Hg\n",
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"formula_full": "Ca2 Hg6",
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}
]
}