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{
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"results": [
{
"id": "mp-1196086",
"created_at": "2022-09-04T14:43:54.543257Z",
"structure_string": "Ca4 H96 Br8 N32\n1.0\n12.807887 0.000000 0.000000\n0.000000 7.754969 0.000000\n0.000000 0.000000 15.990160\nCa H Br N\n4 96 8 32\ndirect\n0.735932 0.250000 0.640799 Ca\n0.235932 0.250000 0.859201 Ca\n0.264068 0.750000 0.359201 Ca\n0.764068 0.750000 0.140799 Ca\n0.526066 0.068493 0.616305 H\n0.026066 0.431507 0.883695 H\n0.473934 0.568493 0.383695 H\n0.973934 0.931507 0.116305 H\n0.473934 0.931507 0.383695 H\n0.973934 0.568493 0.116305 H\n0.526066 0.431507 0.616305 H\n0.026066 0.068493 0.883695 H\n0.609998 0.927112 0.581791 H\n0.109998 0.572888 0.918209 H\n0.390002 0.427112 0.418209 H\n0.890002 0.072888 0.081791 H\n0.390002 0.072888 0.418209 H\n0.890002 0.427112 0.081791 H\n0.609998 0.572888 0.581791 H\n0.109998 0.927112 0.918209 H\n0.583108 0.936681 0.682539 H\n0.083108 0.563319 0.817461 H\n0.416892 0.436681 0.317461 H\n0.916892 0.063319 0.182539 H\n0.416892 0.063319 0.317461 H\n0.916892 0.436681 0.182539 H\n0.583108 0.563319 0.682539 H\n0.083108 0.936681 0.817461 H\n0.881597 0.953267 0.726191 H\n0.381597 0.546733 0.773809 H\n0.118403 0.453267 0.273809 H\n0.618403 0.046733 0.226191 H\n0.118403 0.046733 0.273809 H\n0.618403 0.453267 0.226191 H\n0.881597 0.546733 0.726191 H\n0.381597 0.953267 0.773809 H\n0.838775 0.083002 0.800392 H\n0.338775 0.416998 0.699608 H\n0.161225 0.583002 0.199608 H\n0.661225 0.916998 0.300392 H\n0.161225 0.916998 0.199608 H\n0.661225 0.583002 0.300392 H\n0.838775 0.416998 0.800392 H\n0.338775 0.083002 0.699608 H\n0.759881 0.942841 0.757886 H\n0.259881 0.557159 0.742114 H\n0.240119 0.442841 0.242114 H\n0.740119 0.057159 0.257886 H\n0.240119 0.057159 0.242114 H\n0.740119 0.442841 0.257886 H\n0.759881 0.557159 0.757886 H\n0.259881 0.942841 0.742114 H\n0.806539 0.942420 0.529176 H\n0.306539 0.557580 0.970824 H\n0.193461 0.442420 0.470824 H\n0.693461 0.057580 0.029176 H\n0.193461 0.057580 0.470824 H\n0.693461 0.442420 0.029176 H\n0.806539 0.557580 0.529176 H\n0.306539 0.942420 0.970824 H\n0.883043 0.096622 0.497173 H\n0.383043 0.403378 0.002827 H\n0.116957 0.596622 0.502827 H\n0.616957 0.903378 0.997173 H\n0.116957 0.903378 0.502827 H\n0.616957 0.596622 0.997173 H\n0.883043 0.403378 0.497173 H\n0.383043 0.096622 0.002827 H\n0.915709 0.980560 0.579099 H\n0.415709 0.519440 0.920901 H\n0.084291 0.480560 0.420901 H\n0.584291 0.019440 0.079099 H\n0.084291 0.019440 0.420901 H\n0.584291 0.480560 0.079099 H\n0.915709 0.519440 0.579099 H\n0.415709 0.980560 0.920901 H\n0.682068 0.144138 0.451642 H\n0.182068 0.355862 0.048358 H\n0.317932 0.644138 0.548358 H\n0.817932 0.855862 0.951642 H\n0.317932 0.855862 0.548358 H\n0.817932 0.644138 0.951642 H\n0.682068 0.355862 0.451642 H\n0.182068 0.144138 0.048358 H\n0.579971 0.250000 0.484984 H\n0.079971 0.250000 0.015016 H\n0.420029 0.750000 0.515016 H\n0.920029 0.750000 0.984984 H\n0.581502 0.143861 0.798727 H\n0.081502 0.356139 0.701273 H\n0.418498 0.643861 0.201273 H\n0.918498 0.856139 0.298727 H\n0.418498 0.856139 0.201273 H\n0.918498 0.643861 0.298727 H\n0.581502 0.356139 0.798727 H\n0.081502 0.143861 0.701273 H\n0.679286 0.250000 0.838711 H\n0.179286 0.250000 0.661289 H\n0.320714 0.750000 0.161289 H\n0.820714 0.750000 0.338711 H\n0.352568 0.250000 0.555116 Br\n0.852568 0.250000 0.944884 Br\n0.647432 0.750000 0.444884 Br\n0.147432 0.750000 0.055116 Br\n0.941828 0.250000 0.329192 Br\n0.441828 0.250000 0.170808 Br\n0.058172 0.750000 0.670808 Br\n0.558172 0.750000 0.829192 Br\n0.595997 0.011137 0.630258 N\n0.095997 0.488863 0.869742 N\n0.404003 0.511137 0.369742 N\n0.904003 0.988863 0.130258 N\n0.404003 0.988863 0.369742 N\n0.904003 0.511137 0.130258 N\n0.595997 0.488863 0.630258 N\n0.095997 0.011137 0.869742 N\n0.819319 0.027109 0.744084 N\n0.319319 0.472891 0.755916 N\n0.180681 0.527109 0.255916 N\n0.680681 0.972891 0.244084 N\n0.180681 0.972891 0.255916 N\n0.680681 0.527109 0.244084 N\n0.819319 0.472891 0.744084 N\n0.319319 0.027109 0.755916 N\n0.854089 0.039812 0.550334 N\n0.354089 0.460188 0.949666 N\n0.145911 0.539812 0.449666 N\n0.645911 0.960188 0.050334 N\n0.145911 0.960188 0.449666 N\n0.645911 0.539812 0.050334 N\n0.854089 0.460188 0.550334 N\n0.354089 0.039812 0.949666 N\n0.659916 0.250000 0.485439 N\n0.159916 0.250000 0.014561 N\n0.340084 0.750000 0.514561 N\n0.840084 0.750000 0.985439 N\n0.627680 0.250000 0.789752 N\n0.127680 0.250000 0.710248 N\n0.372320 0.750000 0.210248 N\n0.872320 0.750000 0.289752 N\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Ca",
"H",
"Br",
"N"
],
"chemical_system": "Br-Ca-H-N",
"density": 1.4057439020197036,
"density_atomic": 0.08814905745708568,
"volume": 1588.2189105443053,
"volume_molar": 6.831769883565467,
"formula_full": "Ca4 H96 Br8 N32",
"formula_reduced": "CaH24(BrN4)2",
"formula_anonymous": "AB2C8D24",
"energy": -702.69266675,
"energy_per_atom": -5.019233333928571,
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"updated_at": "2021-11-28T01:36:28.063000Z",
"spacegroup": 62
},
{
"id": "mp-26397",
"created_at": "2022-09-04T14:40:32.946255Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.297331 0.000000 0.000000\n0.000000 6.899080 0.000000\n0.000000 3.212384 8.719697\nLi Mn P O\n4 4 8 28\ndirect\n0.432397 0.205728 0.918160 Li\n0.932397 0.794272 0.581840 Li\n0.067603 0.205728 0.418160 Li\n0.567603 0.794272 0.081840 Li\n0.066886 0.298923 0.823412 Mn\n0.566886 0.701077 0.676588 Mn\n0.433114 0.298923 0.323412 Mn\n0.933114 0.701077 0.176588 Mn\n0.723763 0.459198 0.472324 P\n0.223763 0.540802 0.027676 P\n0.736022 0.062067 0.759090 P\n0.236022 0.937933 0.740910 P\n0.276237 0.540802 0.527676 P\n0.776237 0.459198 0.972324 P\n0.263978 0.937933 0.240910 P\n0.763978 0.062067 0.259090 P\n0.581615 0.486442 0.359098 O\n0.885091 0.461605 0.393760 O\n0.775422 0.625284 0.049861 O\n0.275422 0.374716 0.450139 O\n0.418385 0.513558 0.640902 O\n0.114909 0.538395 0.606240 O\n0.224578 0.374716 0.950139 O\n0.724578 0.625284 0.549861 O\n0.614909 0.461605 0.893760 O\n0.918385 0.486442 0.859098 O\n0.314543 0.757213 0.398854 O\n0.757890 0.869577 0.207430 O\n0.093250 0.888020 0.199619 O\n0.387972 0.956833 0.119951 O\n0.185457 0.757213 0.898854 O\n0.742110 0.869577 0.707430 O\n0.887972 0.043167 0.380049 O\n0.406750 0.888020 0.699619 O\n0.593250 0.111980 0.300381 O\n0.112028 0.956833 0.619951 O\n0.257890 0.130423 0.292570 O\n0.814543 0.242787 0.101146 O\n0.612028 0.043167 0.880049 O\n0.906750 0.111980 0.800381 O\n0.242110 0.130423 0.792570 O\n0.685457 0.242787 0.601146 O\n0.081615 0.513558 0.140902 O\n0.385091 0.538395 0.106240 O\n",
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"elements": [
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"volume": 499.1499021828279,
"volume_molar": 6.831706752920955,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
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"updated_at": "2021-11-28T01:34:59.783000Z",
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},
{
"id": "mp-685164",
"created_at": "2022-09-04T14:48:03.154522Z",
"structure_string": "V25 O32\n1.0\n6.128441 7.411877 0.000000\n-6.128441 7.411877 0.000000\n0.000000 4.966926 7.117747\nV O\n25 32\ndirect\n0.378420 0.621580 0.000000 V\n0.379285 0.865713 0.134636 V\n0.116704 0.617331 0.382913 V\n0.253692 0.244520 0.125234 V\n0.630796 0.369204 0.000000 V\n0.608724 0.863082 0.252623 V\n0.873521 0.618880 0.246130 V\n0.134141 0.865859 0.500000 V\n0.874373 0.375084 0.127335 V\n0.870701 0.877584 0.382208 V\n0.610689 0.117901 0.383077 V\n0.376704 0.391489 0.358498 V\n0.608511 0.623296 0.641502 V\n0.382669 0.883296 0.617087 V\n0.122416 0.129299 0.617792 V\n0.134287 0.620715 0.865364 V\n0.608980 0.391020 0.500000 V\n0.877631 0.122369 0.500000 V\n0.381120 0.126479 0.753870 V\n0.136918 0.391276 0.747377 V\n0.120315 0.879685 0.000000 V\n0.755480 0.746308 0.874766 V\n0.882099 0.389311 0.616923 V\n0.624916 0.125627 0.872665 V\n0.884379 0.115621 0.000000 V\n0.119580 0.635304 0.119798 O\n0.622638 0.877899 0.005154 O\n0.885954 0.621009 0.007000 O\n0.119968 0.853336 0.267964 O\n0.349738 0.620449 0.250592 O\n0.640986 0.112496 0.119372 O\n0.863491 0.861298 0.157217 O\n0.382034 0.375364 0.129234 O\n0.367135 0.877367 0.377699 O\n0.632805 0.620460 0.396805 O\n0.124221 0.110351 0.391209 O\n0.122633 0.632865 0.622301 O\n0.853798 0.114614 0.268604 O\n0.618511 0.360118 0.263194 O\n0.621986 0.870943 0.484012 O\n0.869006 0.635332 0.483143 O\n0.129057 0.378014 0.515988 O\n0.364668 0.130994 0.516857 O\n0.379551 0.650262 0.749408 O\n0.146664 0.880032 0.732036 O\n0.849488 0.379969 0.386387 O\n0.889649 0.875779 0.608791 O\n0.379540 0.367195 0.603195 O\n0.620031 0.150512 0.613613 O\n0.624636 0.617966 0.870766 O\n0.138702 0.136509 0.842783 O\n0.364696 0.880420 0.880202 O\n0.639882 0.381489 0.736806 O\n0.885386 0.146202 0.731396 O\n0.378991 0.114046 0.993000 O\n0.122101 0.377362 0.994846 O\n0.887504 0.359014 0.880628 O\n",
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"formula_full": "V25 O32",
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"updated_at": "2021-11-28T01:38:23.280000Z",
"spacegroup": 5
},
{
"id": "mp-26435",
"created_at": "2022-09-04T14:42:21.010700Z",
"structure_string": "Li2 Cr2 P4 O14\n1.0\n-6.322982 0.000000 0.000000\n-0.856853 -6.286116 0.000000\n-2.695644 -0.185134 6.279020\nLi Cr P O\n2 2 4 14\ndirect\n0.709557 0.004736 0.831583 Li\n0.290443 0.995264 0.168417 Li\n0.092342 0.642085 0.784044 Cr\n0.907658 0.357915 0.215956 Cr\n0.347237 0.393954 0.352357 P\n0.652763 0.606046 0.647643 P\n0.217051 0.130779 0.765545 P\n0.782949 0.869221 0.234455 P\n0.223797 0.597106 0.475148 O\n0.609285 0.949806 0.140491 O\n0.390715 0.050194 0.859509 O\n0.934954 0.036527 0.244586 O\n0.355005 0.207602 0.526257 O\n0.219058 0.314620 0.228661 O\n0.050575 0.331910 0.880926 O\n0.644995 0.792398 0.473743 O\n0.776203 0.402894 0.524852 O\n0.599315 0.407922 0.206274 O\n0.400685 0.592078 0.793726 O\n0.949425 0.668090 0.119074 O\n0.780942 0.685380 0.771339 O\n0.065046 0.963473 0.755414 O\n",
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],
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"formula_full": "Li2 Cr2 P4 O14",
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"energy": -172.36514526000002,
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},
{
"id": "mp-1019080",
"created_at": "2022-09-04T14:43:52.891726Z",
"structure_string": "Re2 N4\n1.0\n4.812784 0.000000 0.000000\n0.000000 2.920166 0.000000\n0.000000 2.808764 4.843015\nRe N\n2 4\ndirect\n0.751750 0.112425 0.016167 Re\n0.248250 0.112425 0.516167 Re\n0.959835 0.928875 0.791334 N\n0.040165 0.928875 0.291334 N\n0.453682 0.488700 0.703500 N\n0.546318 0.488700 0.203500 N\n",
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{
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