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{
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"results": [
{
"id": "jvasp-10727",
"created_at": "2022-09-04T14:37:27.167624Z",
"updated_at": "2022-09-04T14:37:27.167660Z",
"structure_string": "Rb1 Cd1 N3 O6\n1.0\n5.385911 -0.014981 -0.056479\n-0.056916 5.385631 -0.056479\n-0.014865 -0.014981 5.386186\nRb Cd N O\n1 1 3 6\ndirect\n0.547628 0.547628 0.547628 Rb\n0.012111 0.012111 0.012111 Cd\n0.071504 0.464561 0.028189 N\n0.464562 0.028189 0.071504 N\n0.028190 0.071504 0.464562 N\n0.580681 0.231463 0.069675 O\n0.069675 0.580682 0.231463 O\n0.833436 0.061545 0.594637 O\n0.594636 0.833436 0.061545 O\n0.061545 0.594636 0.833436 O\n0.231463 0.069676 0.580682 O\n",
"nsites": 11,
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"elements": [
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"N",
"O"
],
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"density_atomic": 0.07041314539336264,
"volume": 156.22082976905182,
"volume_molar": 8.552580241029348,
"formula_full": "Rb1 Cd1 N3 O6",
"formula_reduced": "RbCd(NO2)3",
"formula_anonymous": "ABC3D6",
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{
"id": "jvasp-49726",
"created_at": "2022-09-04T14:37:20.197305Z",
"updated_at": "2022-09-04T14:37:20.197325Z",
"structure_string": "Ca6 Fe2 Rh2 O12\n1.0\n6.409717 0.001523 -0.181481\n-0.186736 6.406996 -0.181481\n0.001479 0.001523 6.412286\nCa Fe Rh O\n6 2 2 12\ndirect\n0.618827 0.881173 0.250000 Ca\n0.250000 0.618827 0.881174 Ca\n0.881173 0.249999 0.618828 Ca\n0.381173 0.118826 0.750001 Ca\n0.118826 0.750000 0.381174 Ca\n0.750000 0.381173 0.118827 Ca\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750001 Fe\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500001 Rh\n0.960500 0.097437 0.299428 O\n0.539500 0.200572 0.402563 O\n0.402562 0.539500 0.200572 O\n0.200572 0.402562 0.539500 O\n0.700572 0.039499 0.902563 O\n0.799428 0.597438 0.460501 O\n0.039499 0.902562 0.700573 O\n0.460500 0.799428 0.597439 O\n0.597438 0.460500 0.799429 O\n0.299427 0.960500 0.097438 O\n0.902562 0.700572 0.039500 O\n0.097438 0.299428 0.960501 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Rh",
"O"
],
"chemical_system": "Ca-Fe-O-Rh",
"density": 4.729042291662994,
"density_atomic": 0.0835425329270162,
"volume": 263.3389152710928,
"volume_molar": 7.208472797037428,
"formula_full": "Ca6 Fe2 Rh2 O12",
"formula_reduced": "Ca3FeRhO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-52840",
"created_at": "2022-09-04T14:36:38.453664Z",
"updated_at": "2022-09-04T14:36:38.453690Z",
"structure_string": "Rb2 Ca2 H12 N6\n1.0\n3.302325 5.890693 -1.182012\n-3.302325 5.890693 1.182012\n-0.087098 0.000000 6.616539\nRb Ca H N\n2 2 12 6\ndirect\n0.710905 0.710906 0.750000 Rb\n0.289094 0.289094 0.250000 Rb\n-0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.362724 0.652834 0.396257 H\n0.652834 0.362724 0.103743 H\n0.637276 0.347166 0.603743 H\n0.347166 0.637276 0.896257 H\n0.524833 0.206831 0.697161 H\n0.206831 0.524833 0.802839 H\n0.793168 0.475167 0.197161 H\n0.333061 0.098098 0.828247 H\n0.098098 0.333061 0.671753 H\n0.666938 0.901902 0.171753 H\n0.901902 0.666939 0.328247 H\n0.475166 0.793169 0.302839 H\n0.179351 0.672558 0.842697 N\n0.161027 0.161028 0.750000 N\n0.838972 0.838972 0.250000 N\n0.820648 0.327442 0.157303 N\n0.327442 0.820648 0.342697 N\n0.672558 0.179351 0.657303 N\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ca",
"H",
"N"
],
"chemical_system": "Ca-H-N-Rb",
"density": 2.250436280907033,
"density_atomic": 0.08586708424750822,
"volume": 256.2099341417712,
"volume_molar": 7.013328579600346,
"formula_full": "Rb2 Ca2 H12 N6",
"formula_reduced": "RbCa(H2N)3",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 3.19765547,
"spacegroup": 15
},
{
"id": "jvasp-55735",
"created_at": "2022-09-04T14:38:33.342446Z",
"updated_at": "2022-09-04T14:38:33.342474Z",
"structure_string": "H12 Os1 N5 Cl3 O1\n1.0\n6.173289 0.034936 -2.653293\n-3.504761 5.556220 -1.412713\n0.022037 -0.034936 6.719299\nH Os N Cl O\n12 1 5 3 1\ndirect\n0.465277 0.132592 0.132592 H\n0.160190 0.394045 0.910763 H\n0.839811 0.750574 0.233857 H\n0.516718 0.910763 0.750574 H\n0.160190 0.910763 0.394046 H\n0.839811 0.233856 0.750574 H\n0.483283 0.233856 0.394046 H\n0.516718 0.750573 0.910764 H\n0.534723 0.667315 0.667316 H\n0.000000 0.667315 0.132592 H\n0.000000 0.132591 0.667315 H\n0.483283 0.394046 0.233857 H\n0.000000 0.029671 0.029671 Os\n0.000000 0.238108 0.238108 N\n0.591536 0.812595 0.812596 N\n0.000000 0.812595 0.221059 N\n0.000000 0.221058 0.812595 N\n0.408464 0.221059 0.221059 N\n0.000000 0.751146 0.751147 Cl\n0.500000 0.750702 0.250702 Cl\n0.500000 0.250701 0.750702 Cl\n0.000000 0.378869 0.378869 O\n",
"nsites": 22,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-H-N-O-Os",
"density": 2.837540506994869,
"density_atomic": 0.09524224502390874,
"volume": 230.98993513306328,
"volume_molar": 6.322972288702619,
"formula_full": "H12 Os1 N5 Cl3 O1",
"formula_reduced": "H12OsN5Cl3O",
"formula_anonymous": "ABC3D5E12",
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{
"id": "jvasp-95217",
"created_at": "2022-09-04T14:36:08.557142Z",
"updated_at": "2022-09-04T14:36:08.557175Z",
"structure_string": "Sm2 P6 H10 N2 O20\n1.0\n6.740408 -0.006007 -1.952311\n0.432620 7.412984 -2.207213\n-0.039459 -0.020373 8.634931\nSm P H N O\n2 6 10 2 20\ndirect\n0.772244 0.369177 0.007783 Sm\n0.227756 0.630823 0.992218 Sm\n0.671027 0.694271 0.841919 P\n0.328973 0.305729 0.158081 P\n0.854971 0.965072 0.140068 P\n0.145029 0.034928 0.859932 P\n0.672236 0.772089 0.313205 P\n0.327765 0.227910 0.686796 P\n0.344032 0.694321 0.539443 H\n0.655968 0.305678 0.460557 H\n0.148001 0.602292 0.373855 H\n0.851999 0.397707 0.626145 H\n0.687540 0.802542 0.578977 H\n0.806529 0.181681 0.585111 H\n0.312461 0.197457 0.421023 H\n0.894759 0.251576 0.450051 H\n0.193472 0.818318 0.414890 H\n0.105241 0.748424 0.549949 H\n0.197450 0.714884 0.470009 N\n0.802550 0.285115 0.529992 N\n0.747688 0.855074 0.507533 O\n0.198381 0.392541 0.745680 O\n0.801619 0.607459 0.254320 O\n0.450438 0.753867 0.256250 O\n0.549562 0.246132 0.743750 O\n0.279577 0.061286 0.747767 O\n0.720423 0.938714 0.252233 O\n0.131807 0.834287 0.823011 O\n0.868193 0.165713 0.176989 O\n0.043930 0.849026 0.162892 O\n0.277903 0.099014 0.049650 O\n0.722098 0.900985 0.950350 O\n0.134227 0.425766 0.129910 O\n0.865773 0.574233 0.870091 O\n0.465654 0.368060 0.076730 O\n0.534346 0.631940 0.923270 O\n0.413529 0.296601 0.336580 O\n0.586471 0.703399 0.663420 O\n0.956070 0.150973 0.837109 O\n0.252312 0.144925 0.492467 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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],
"chemical_system": "H-N-O-P-Sm",
"density": 3.257059596398834,
"density_atomic": 0.09288877180700073,
"volume": 430.62255234798283,
"volume_molar": 6.4831740616750535,
"formula_full": "Sm2 P6 H10 N2 O20",
"formula_reduced": "SmP3H5NO10",
"formula_anonymous": "ABC3D5E10",
"energy_above_hull": 3.22503768125,
"spacegroup": 2
},
{
"id": "jvasp-48722",
"created_at": "2022-09-04T14:36:12.352679Z",
"updated_at": "2022-09-04T14:36:12.352702Z",
"structure_string": "Li10 Fe2 O6 F2\n1.0\n-1.820950 -4.695181 -4.351729\n-1.820950 4.695181 -4.351729\n3.675426 0.000000 -2.915152\nLi Fe O F\n10 2 6 2\ndirect\n0.963516 0.546434 0.254484 Li\n0.467956 0.037878 0.743668 Li\n0.212121 0.782043 0.506333 Li\n0.268610 0.268610 0.241708 Li\n0.981390 0.981390 0.008292 Li\n0.037878 0.467956 0.743668 Li\n0.286483 0.703566 0.995517 Li\n0.546434 0.963516 0.254484 Li\n0.703566 0.286483 0.995517 Li\n0.782043 0.212121 0.506333 Li\n0.494361 0.494361 0.493532 Fe\n0.755639 0.755639 0.756469 Fe\n0.228107 0.525600 0.374222 O\n0.525600 0.228107 0.374222 O\n0.770561 0.479438 0.625001 O\n0.479438 0.770561 0.625001 O\n0.724399 0.021893 0.875779 O\n0.021893 0.724399 0.875779 O\n0.979400 0.270600 0.125000 F\n0.270600 0.979400 0.125000 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.615586167225775,
"density_atomic": 0.09997948387620885,
"volume": 200.04104066753646,
"volume_molar": 6.023376523383946,
"formula_full": "Li10 Fe2 O6 F2",
"formula_reduced": "Li5FeO3F",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 1.4712696282500002,
"spacegroup": 12
},
{
"id": "jvasp-118984",
"created_at": "2022-09-04T14:38:52.552733Z",
"updated_at": "2022-09-04T14:38:52.552765Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.875287 0.008171 -0.618761\n-1.859644 5.264134 -1.357099\n0.012181 -0.027296 6.391683\nLi Mn Co O\n6 2 2 10\ndirect\n0.196838 0.897384 0.405963 Li\n0.992489 0.500875 0.000782 Li\n0.410346 0.305403 0.788367 Li\n0.606951 0.691690 0.213709 Li\n0.797909 0.109279 0.593245 Li\n0.796672 0.592885 0.591767 Li\n-0.000284 0.999214 0.998502 Mn\n0.395610 0.791547 0.791593 Mn\n0.201065 0.402299 0.403240 Co\n0.600146 0.201106 0.201707 Co\n0.480184 0.741070 0.511814 O\n0.294573 0.863071 0.085313 O\n0.124008 0.466824 0.697207 O\n0.488286 0.251938 0.477657 O\n0.700339 0.678781 0.906514 O\n0.902869 0.069131 0.289172 O\n0.113808 0.951302 0.724255 O\n0.899096 0.522513 0.297733 O\n0.297313 0.331951 0.115070 O\n0.701786 0.131721 0.906380 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.34861123305446,
"density_atomic": 0.12197958782585225,
"volume": 163.9618591641217,
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"formula_full": "Li6 Mn2 Co2 O10",
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"formula_anonymous": "ABC3D5",
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},
{
"id": "jvasp-122007",
"created_at": "2022-09-04T14:38:54.509757Z",
"updated_at": "2022-09-04T14:38:54.509784Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.886562 -0.002388 1.026375\n4.066407 2.709766 1.026375\n-0.029924 -0.009049 12.494933\nLi Mn Co O\n6 2 2 10\ndirect\n0.701530 0.701530 0.103196 Li\n0.102828 0.102828 0.318996 Li\n0.497483 0.497483 0.494913 Li\n0.902688 0.902688 0.691118 Li\n0.300233 0.300232 0.892438 Li\n0.793699 0.793700 0.407675 Li\n0.000187 0.000187 -0.003604 Mn\n0.402642 0.402642 0.207851 Mn\n0.599911 0.599911 0.798712 Co\n0.198238 0.198238 0.596752 Co\n0.562805 0.562804 0.656176 O\n0.040634 0.040633 0.141803 O\n0.454970 0.454970 0.334574 O\n0.830167 0.830167 0.557426 O\n0.231327 0.231326 0.749409 O\n0.638953 0.638952 0.948306 O\n0.364113 0.364114 0.046873 O\n0.769979 0.769979 0.242336 O\n0.146501 0.146500 0.463152 O\n0.961120 0.961120 0.851886 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.303952835921895,
"density_atomic": 0.12072690907779886,
"volume": 165.66314960579,
"volume_molar": 4.98823402835503,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 8
},
{
"id": "jvasp-44729",
"created_at": "2022-09-04T14:38:11.053174Z",
"updated_at": "2022-09-04T14:38:11.053203Z",
"structure_string": "Li6 Fe2 Si2 O10\n1.0\n4.843498 0.002352 -0.002947\n-1.596385 5.443208 0.018581\n-0.864133 -1.913433 5.985037\nLi Fe Si O\n6 2 2 10\ndirect\n0.686252 0.400091 0.392465 Li\n0.500000 -0.000000 -0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.313748 0.599910 0.607535 Li\n0.106761 0.200388 0.195170 Li\n0.893239 0.799612 0.804829 Li\n0.704615 0.901273 0.401647 Fe\n0.295386 0.098727 0.598353 Fe\n0.901833 0.306613 0.805617 Si\n0.098167 0.693387 0.194383 Si\n0.994617 0.248210 0.530181 O\n0.829746 0.840038 0.124673 O\n0.834691 0.369614 0.085626 O\n0.617029 0.984850 0.703347 O\n0.616664 0.420612 0.701755 O\n0.382972 0.015151 0.296653 O\n0.383336 0.579389 0.298245 O\n0.170254 0.159962 0.875327 O\n0.165310 0.630386 0.914374 O\n0.005383 0.751790 0.469819 O\n",
"nsites": 20,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.8842868643090656,
"density_atomic": 0.12661249770459018,
"volume": 157.9622893678601,
"volume_molar": 4.756355706725525,
"formula_full": "Li6 Fe2 Si2 O10",
"formula_reduced": "Li3FeSiO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.2529641599999994,
"spacegroup": 2
},
{
"id": "jvasp-46814",
"created_at": "2022-09-04T14:38:08.166721Z",
"updated_at": "2022-09-04T14:38:08.166737Z",
"structure_string": "Li6 Cu2 Sb2 O10\n1.0\n5.182487 -0.033228 -0.040112\n-1.327209 5.329599 0.057405\n-1.781640 -2.419657 7.188305\nLi Cu Sb O\n6 2 2 10\ndirect\n0.222800 0.877362 0.362612 Li\n0.415737 0.299051 0.812380 Li\n0.497788 0.469655 0.491548 Li\n0.286593 0.131585 0.104828 Li\n0.597596 0.696680 0.197652 Li\n0.776195 0.109313 0.615626 Li\n0.005674 0.498227 -0.000453 Cu\n0.708811 0.892160 0.904530 Cu\n0.885207 0.294654 0.297107 Sb\n0.108890 0.703580 0.700357 Sb\n0.664832 0.346172 0.069965 O\n0.054651 0.036716 0.827476 O\n0.346688 0.679623 0.939424 O\n0.146010 0.344672 0.553480 O\n0.223338 0.501961 0.240274 O\n0.462423 0.892009 0.668892 O\n0.552729 0.118273 0.352751 O\n0.788963 0.479047 0.756036 O\n0.866727 0.664044 0.445597 O\n0.933289 0.957368 0.166362 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Cu-Li-O-Sb",
"density": 4.788544436342946,
"density_atomic": 0.10078527865743632,
"volume": 198.44167984075247,
"volume_molar": 5.975218643259329,
"formula_full": "Li6 Cu2 Sb2 O10",
"formula_reduced": "Li3CuSbO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 1.6612994049999998,
"spacegroup": 1
},
{
"id": "jvasp-112763",
"created_at": "2022-09-04T14:38:42.189140Z",
"updated_at": "2022-09-04T14:38:42.189166Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.819639 0.000246 -0.390061\n-0.106164 5.706650 -0.764320\n-0.019924 0.003127 10.241615\nLi Mn Co O\n6 2 2 10\ndirect\n0.600016 0.300002 0.199994 Li\n0.600019 0.800001 0.199995 Li\n0.007424 0.510753 0.014628 Li\n0.192606 0.089252 0.385378 Li\n0.398706 0.696929 0.797425 Li\n0.801176 0.903045 0.602584 Li\n0.196781 0.602488 0.393609 Mn\n0.003184 0.997521 0.006389 Mn\n0.399914 0.200727 0.799785 Co\n0.800119 0.399272 0.600214 Co\n0.702088 0.827008 0.404201 O\n0.495675 0.228309 0.991327 O\n0.704338 0.371701 0.408674 O\n0.092259 0.048398 0.184531 O\n0.107734 0.551609 0.215471 O\n0.895456 0.423325 0.790868 O\n0.304589 0.176673 0.609132 O\n0.296972 0.625554 0.593938 O\n0.903060 0.974445 0.806064 O\n0.497916 0.772998 -0.004199 O\n",
"nsites": 20,
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"elements": [
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"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.327611820281554,
"density_atomic": 0.12139054926219457,
"volume": 164.75747182592843,
"volume_molar": 4.960963432987376,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.396949564137931,
"spacegroup": 12
},
{
"id": "jvasp-112002",
"created_at": "2022-09-04T14:38:41.585190Z",
"updated_at": "2022-09-04T14:38:41.585210Z",
"structure_string": "H10 C6 N2 O2\n1.0\n4.228194 -0.038838 -0.638672\n-1.206288 5.858627 -1.742040\n-0.056279 0.128345 6.230832\nH C N O\n10 6 2 2\ndirect\n0.887997 0.127571 0.032579 H\n0.250353 0.601263 0.253023 H\n0.720912 0.058858 0.473432 H\n0.720913 0.558862 0.973437 H\n0.720934 0.821749 0.710769 H\n0.250341 0.101275 0.753035 H\n0.888185 0.880606 0.279464 H\n0.888167 0.380607 0.779459 H\n0.888014 0.627578 0.532578 H\n0.720936 0.321754 0.210773 H\n0.956921 0.283374 0.176462 C\n0.956927 0.783378 0.676465 C\n0.956959 0.524565 0.935189 C\n0.956965 0.024567 0.435192 C\n0.124168 0.730997 0.882832 C\n0.124169 0.230998 0.382831 C\n0.152431 0.462816 0.114668 N\n0.152434 0.962826 0.614677 N\n0.372888 0.857352 0.009151 O\n0.372888 0.357355 0.509146 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.5240735300306325,
"density_atomic": 0.12912853826022352,
"volume": 154.88442965020968,
"volume_molar": 4.663679184429401,
"formula_full": "H10 C6 N2 O2",
"formula_reduced": "H5C3NO",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 4.593955674999999,
"spacegroup": 6
}
]
}