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"results": [
{
"id": "jvasp-112264",
"created_at": "2022-09-04T14:38:26.171521Z",
"updated_at": "2022-09-04T14:38:26.171540Z",
"structure_string": "Nb2 V2 O8\n1.0\n5.630739 -0.013489 2.087779\n-3.560452 4.362176 2.087779\n-0.070172 -0.147398 4.858074\nNb V O\n2 2 8\ndirect\n0.133903 0.866099 0.249999 Nb\n0.866098 0.133901 0.750000 Nb\n0.583695 0.416306 0.250000 V\n0.416306 0.583694 0.749999 V\n0.267343 0.194443 0.750125 O\n0.194443 0.267343 0.250125 O\n0.444336 0.858640 0.873284 O\n0.858641 0.444335 0.373285 O\n0.141361 0.555665 0.626715 O\n0.555665 0.141360 0.126715 O\n0.805558 0.732657 0.749874 O\n0.732658 0.805557 0.249875 O\n",
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{
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"created_at": "2022-09-04T14:36:04.566728Z",
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"structure_string": "Li1 Mn1 Be2\n1.0\n2.343571 0.000000 -0.000000\n0.000000 2.343571 0.000000\n-0.000000 0.000000 7.438410\nLi Mn Be\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.729976 Be\n0.000000 0.000000 0.270024 Be\n",
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"elements": [
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{
"id": "jvasp-54688",
"created_at": "2022-09-04T14:37:53.858286Z",
"updated_at": "2022-09-04T14:37:53.858308Z",
"structure_string": "Lu2 H2 O4\n1.0\n0.000000 4.234279 -0.006373\n3.522735 0.000000 0.000000\n0.000000 -1.935067 -5.475008\nLu H O\n2 2 4\ndirect\n0.666900 0.777910 0.811302 Lu\n0.333100 0.277909 0.188697 Lu\n0.011858 0.794638 0.417939 H\n0.988142 0.294637 0.582061 H\n0.232087 0.777022 0.945309 O\n0.767913 0.277021 0.054690 O\n0.249369 0.775597 0.437789 O\n0.750631 0.275596 0.562211 O\n",
"nsites": 8,
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"density_atomic": 0.09790724266227238,
"volume": 81.7099918500996,
"volume_molar": 6.150863405246907,
"formula_full": "Lu2 H2 O4",
"formula_reduced": "LuHO2",
"formula_anonymous": "ABC2",
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"spacegroup": 4
},
{
"id": "jvasp-54687",
"created_at": "2022-09-04T14:37:41.591022Z",
"updated_at": "2022-09-04T14:37:41.591052Z",
"structure_string": "Lu2 H2 O4\n1.0\n0.000000 4.234214 0.034160\n3.522604 0.000000 0.000000\n0.000000 -1.882952 -5.493638\nLu H O\n2 2 4\ndirect\n0.666880 0.709584 0.811290 Lu\n0.333120 0.209585 0.188711 Lu\n0.011667 0.695776 0.417742 H\n0.988333 0.195777 0.582258 H\n0.232075 0.710299 0.945294 O\n0.767924 0.210300 0.054706 O\n0.249385 0.711521 0.437742 O\n0.750615 0.211521 0.562259 O\n",
"nsites": 8,
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"density_atomic": 0.0979029750170437,
"volume": 81.71355363416994,
"volume_molar": 6.151131524809761,
"formula_full": "Lu2 H2 O4",
"formula_reduced": "LuHO2",
"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "jvasp-30592",
"created_at": "2022-09-04T14:37:28.773297Z",
"updated_at": "2022-09-04T14:37:28.773311Z",
"structure_string": "Fe1 O2\n1.0\n2.641030 -0.036038 3.944908\n1.171905 2.367061 3.944908\n-0.058949 -0.036038 4.746985\nFe O\n1 2\ndirect\n0.500002 0.499999 0.499999 Fe\n0.761361 0.761359 0.761359 O\n0.238642 0.238640 0.238641 O\n",
"nsites": 3,
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"elements": [
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],
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"volume": 30.643854809082317,
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},
{
"id": "jvasp-15348",
"created_at": "2022-09-04T14:36:13.093602Z",
"updated_at": "2022-09-04T14:36:13.093626Z",
"structure_string": "Be1 Al1 B1\n1.0\n3.041989 -0.000000 1.756294\n1.013996 2.868015 1.756294\n0.000000 0.000000 3.512587\nBe Al B\n1 1 1\ndirect\n0.500001 0.500001 0.499999 Be\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.249999 B\n",
"nsites": 3,
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"elements": [
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"B"
],
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"density_atomic": 0.09789378202411558,
"volume": 30.64546019134256,
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},
{
"id": "jvasp-49671",
"created_at": "2022-09-04T14:37:04.126194Z",
"updated_at": "2022-09-04T14:37:04.126219Z",
"structure_string": "Zn4 Co2 Sb2 O12\n1.0\n0.000000 5.143325 -0.017472\n7.631298 0.000000 0.000000\n0.000000 0.001578 -5.205582\nZn Co Sb O\n4 2 2 12\ndirect\n0.486298 0.250000 0.555879 Zn\n0.513703 0.750000 0.444120 Zn\n0.988163 0.250000 0.024460 Zn\n0.011838 0.750000 0.975539 Zn\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.326434 0.434158 0.314779 O\n0.614332 0.250000 0.925621 O\n0.673568 0.934158 0.685220 O\n0.128385 0.750000 0.574999 O\n0.183185 0.067059 0.822174 O\n0.816816 0.932941 0.177825 O\n0.183185 0.432941 0.822174 O\n0.326434 0.065842 0.314779 O\n0.871616 0.250000 0.425001 O\n0.673568 0.565842 0.685220 O\n0.816816 0.567060 0.177825 O\n0.385669 0.750000 0.074378 O\n",
"nsites": 20,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Co-O-Sb-Zn",
"density": 6.623744548402018,
"density_atomic": 0.09788559166006322,
"volume": 204.3201625572836,
"volume_molar": 6.152223895130216,
"formula_full": "Zn4 Co2 Sb2 O12",
"formula_reduced": "Zn2CoSbO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 11
},
{
"id": "jvasp-51740",
"created_at": "2022-09-04T14:38:16.082579Z",
"updated_at": "2022-09-04T14:38:16.082618Z",
"structure_string": "Yb4 Mg4 Ni4 H16\n1.0\n6.589115 -0.000000 0.000000\n0.000000 6.589115 -0.000000\n-0.000000 -0.000000 6.589115\nYb Mg Ni H\n4 4 4 16\ndirect\n0.155932 0.655932 0.844067 Yb\n0.655932 0.844067 0.155932 Yb\n0.844067 0.155932 0.655932 Yb\n0.344068 0.344068 0.344068 Yb\n0.841074 0.341075 0.158925 Mg\n0.341075 0.158925 0.841074 Mg\n0.158925 0.841074 0.341075 Mg\n0.658925 0.658925 0.658925 Mg\n0.044045 0.044045 0.044045 Ni\n0.544044 0.455955 0.955955 Ni\n0.955955 0.544044 0.455955 Ni\n0.455955 0.955955 0.544044 Ni\n0.234788 0.057219 0.562642 H\n0.557219 0.937357 0.765211 H\n0.062642 0.265212 0.942780 H\n0.734788 0.442780 0.437357 H\n0.942780 0.062642 0.265212 H\n0.437357 0.734788 0.442780 H\n0.765211 0.557219 0.937357 H\n0.095028 0.404972 0.595028 H\n0.937357 0.765211 0.557219 H\n0.265212 0.942780 0.062642 H\n0.904971 0.904971 0.904971 H\n0.404972 0.595028 0.095028 H\n0.562642 0.234788 0.057219 H\n0.595028 0.095028 0.404972 H\n0.442780 0.437357 0.734788 H\n0.057219 0.562642 0.234788 H\n",
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"nelements": 4,
"elements": [
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"Ni",
"H"
],
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"density": 6.03835096193629,
"density_atomic": 0.09787612552143544,
"volume": 286.075892878165,
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"formula_full": "Yb4 Mg4 Ni4 H16",
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"spacegroup": 198
},
{
"id": "jvasp-42332",
"created_at": "2022-09-04T14:36:18.316694Z",
"updated_at": "2022-09-04T14:36:18.316727Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n0.000000 4.746533 0.008269\n8.246545 0.000000 0.000000\n0.000000 -1.900005 -7.311982\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.364842 0.637478 0.902635 Li\n0.635156 0.137478 0.097365 Li\n0.854205 0.861075 0.403191 Li\n0.145793 0.361075 0.596808 Li\n0.252270 -0.001019 0.746789 Mn\n0.747729 0.498981 0.253210 Mn\n0.880740 0.855086 0.005445 P\n0.119258 0.355086 0.994555 P\n0.377582 0.641966 0.510748 P\n0.622416 0.141965 0.489251 P\n0.771045 0.491343 0.759796 H\n0.228953 0.991343 0.240204 H\n0.882202 0.335286 0.102027 O\n0.117796 0.835286 0.897973 O\n0.992242 0.444407 0.806820 O\n0.866528 0.027089 0.598530 O\n0.741460 0.307647 0.455823 O\n0.007756 0.944407 0.193179 O\n0.612833 0.662613 0.399645 O\n0.258538 0.807647 0.544177 O\n0.761852 0.692261 0.045657 O\n0.638235 0.972535 0.903533 O\n0.498948 0.552334 0.693891 O\n0.387166 0.162613 0.600355 O\n0.238146 0.192261 0.954342 O\n0.361764 0.472535 0.096466 O\n0.501050 0.052334 0.306109 O\n0.133470 0.527089 0.401470 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09787483051515496,
"volume": 286.0796780196158,
"volume_molar": 6.152900320034302,
"formula_full": "Li4 Mn2 P4 H2 O16",
"formula_reduced": "Li2MnP2HO8",
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"spacegroup": 4
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{
"id": "jvasp-31840",
"created_at": "2022-09-04T14:38:03.341229Z",
"updated_at": "2022-09-04T14:38:03.341239Z",
"structure_string": "Cu2 Sb4 H24 O12 F16\n1.0\n4.860533 -0.014871 0.000000\n-1.253237 6.736587 0.000000\n0.000000 0.000000 18.108916\nCu Sb H O F\n2 4 24 12 16\ndirect\n-0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.129307 0.972199 0.781556 Sb\n0.870692 0.027802 0.218444 Sb\n0.370692 0.527802 0.281556 Sb\n0.629307 0.472199 0.718444 Sb\n0.435245 0.682689 0.939217 H\n0.276498 0.156898 0.980131 H\n0.634818 0.646864 0.440518 H\n0.828962 0.158537 0.389534 H\n0.211454 0.978156 0.379609 H\n0.288545 0.521845 0.879609 H\n0.110896 0.797111 0.086993 H\n0.328962 0.658537 0.110466 H\n0.171037 0.841464 0.610466 H\n0.134819 0.146864 0.059483 H\n0.711454 0.478156 0.120391 H\n0.610896 0.297111 0.413007 H\n0.064754 0.817312 0.439217 H\n0.788545 0.021845 0.620391 H\n0.365180 0.353137 0.559483 H\n0.865180 0.853137 0.940518 H\n0.223502 0.343102 0.480131 H\n0.389103 0.702890 0.586993 H\n0.935245 0.182689 0.560783 H\n0.889103 0.202890 0.913007 H\n0.723501 0.843103 0.019869 H\n0.776497 0.656898 0.519869 H\n0.564754 0.317312 0.060783 H\n0.671037 0.341464 0.889534 H\n0.746832 0.114820 0.581662 O\n0.246832 0.614821 0.918339 O\n0.775336 0.298860 0.932175 O\n0.253167 0.885180 0.418339 O\n0.224662 0.701141 0.067825 O\n0.767753 0.732510 0.473837 O\n0.753167 0.385180 0.081662 O\n0.232246 0.267490 0.526164 O\n0.724662 0.201141 0.432175 O\n0.732246 0.767490 0.973837 O\n0.275336 0.798860 0.567825 O\n0.267753 0.232510 0.026163 O\n0.447263 0.376853 0.822776 F\n0.552735 0.623147 0.177224 F\n0.052736 0.123147 0.322776 F\n0.174923 0.254736 0.187619 F\n0.903242 0.960743 0.101453 F\n0.674922 0.754736 0.312381 F\n0.839428 0.140156 0.777936 F\n0.660571 0.359844 0.277936 F\n0.160571 0.859845 0.222064 F\n0.947263 0.876854 0.677224 F\n0.825076 0.745265 0.812381 F\n0.596756 0.539258 0.601453 F\n0.403243 0.460743 0.398547 F\n0.325077 0.245264 0.687619 F\n0.339428 0.640156 0.722065 F\n0.096756 0.039257 0.898547 F\n",
"nsites": 58,
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"elements": [
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],
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"density_atomic": 0.09787211703370854,
"volume": 592.6100482737487,
"volume_molar": 6.153070907749845,
"formula_full": "Cu2 Sb4 H24 O12 F16",
"formula_reduced": "CuSb2H12(O3F4)2",
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"spacegroup": 14
},
{
"id": "jvasp-12698",
"created_at": "2022-09-04T14:38:10.675141Z",
"updated_at": "2022-09-04T14:38:10.675162Z",
"structure_string": "Ca2 Mn1 P2 H4 O10\n1.0\n5.539257 0.002776 -0.012297\n-1.870724 5.473976 0.002277\n-1.440320 -0.503689 6.404792\nCa Mn P H O\n2 1 2 4 10\ndirect\n0.331552 0.600754 0.233166 Ca\n0.668450 0.399248 0.766834 Ca\n0.000000 0.000000 0.000000 Mn\n0.351278 0.753173 0.766556 P\n0.648723 0.246828 0.233444 P\n0.808950 0.065918 0.562961 H\n0.191052 0.934084 0.437039 H\n0.084395 0.280503 0.658056 H\n0.915607 0.719498 0.341944 H\n0.697521 0.459298 0.400523 O\n0.383940 0.998244 0.669684 O\n0.616062 0.001757 0.330316 O\n0.121010 0.692058 0.881016 O\n0.932925 0.154516 0.698770 O\n0.604104 0.754605 0.931522 O\n0.395898 0.245396 0.068478 O\n0.302480 0.540703 0.599477 O\n0.878991 0.307943 0.118984 O\n0.067077 0.845485 0.301230 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ca-H-Mn-O-P",
"density": 3.088389317251133,
"density_atomic": 0.09786972133811776,
"volume": 194.1356298988458,
"volume_molar": 6.153221525169021,
"formula_full": "Ca2 Mn1 P2 H4 O10",
"formula_reduced": "Ca2MnP2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
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},
{
"id": "jvasp-9955",
"created_at": "2022-09-04T14:37:17.655159Z",
"updated_at": "2022-09-04T14:37:17.655181Z",
"structure_string": "Zn2 Mo4 O8\n1.0\n2.799445 -0.000000 0.000000\n-1.399723 4.856604 -0.000000\n0.000000 -0.000000 10.521826\nZn Mo O\n2 4 8\ndirect\n0.420490 0.840978 0.750000 Zn\n0.579512 0.159021 0.250000 Zn\n0.842664 0.685324 0.061418 Mo\n0.157338 0.314676 0.938582 Mo\n0.842664 0.685324 0.438582 Mo\n0.157338 0.314676 0.561418 Mo\n0.199130 0.398260 0.369832 O\n0.800872 0.601739 0.630168 O\n0.800872 0.601739 0.869832 O\n0.199130 0.398260 0.130168 O\n0.928880 0.857755 0.250000 O\n0.071122 0.142244 0.750000 O\n0.500001 0.000000 0.000000 O\n0.500001 0.000000 0.500000 O\n",
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"volume": 143.0525975789886,
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"formula_full": "Zn2 Mo4 O8",
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"energy_above_hull": 3.0203494571428564,
"spacegroup": 63
}
]
}