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{
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"results": [
{
"id": "mp-1100659",
"created_at": "2022-09-04T14:43:23.565761Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.460150 10.578397 0.000000\n-1.460150 10.578397 0.000000\n0.000000 2.959673 9.392860\nLi Mn Co O\n9 2 5 16\ndirect\n0.436947 0.436947 0.801132 Li\n0.313593 0.313593 0.447918 Li\n0.188455 0.188455 0.062651 Li\n0.812046 0.812046 0.926033 Li\n0.685139 0.685139 0.566386 Li\n0.562896 0.562896 0.192952 Li\n0.058263 0.058263 0.669634 Li\n0.943811 0.943811 0.331690 Li\n0.499833 0.499833 0.500993 Li\n0.999826 0.999826 0.000792 Mn\n0.748186 0.748186 0.250580 Mn\n0.884899 0.884899 0.619543 Co\n0.627722 0.627722 0.869530 Co\n0.374414 0.374414 0.129259 Co\n0.253696 0.253696 0.746519 Co\n0.114810 0.114810 0.380289 Co\n0.526971 0.526971 0.863156 O\n0.403276 0.403276 0.476157 O\n0.276051 0.276051 0.111316 O\n0.909935 0.909935 0.987394 O\n0.779739 0.779739 0.606710 O\n0.661076 0.661076 0.230482 O\n0.155210 0.155210 0.730622 O\n0.037947 0.037947 0.339514 O\n0.342012 0.342012 0.773836 O\n0.222651 0.222651 0.386171 O\n0.090111 0.090111 0.015379 O\n0.716225 0.716225 0.899087 O\n0.597930 0.597930 0.521097 O\n0.474565 0.474565 0.137745 O\n0.963457 0.963457 0.657766 O\n0.838309 0.838309 0.267666 O\n",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -207.95993786,
"energy_per_atom": -6.498748058125,
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"updated_at": "2021-11-28T01:36:18.702000Z",
"spacegroup": 8
},
{
"id": "mp-1303832",
"created_at": "2022-09-04T14:43:23.627986Z",
"structure_string": "Li2 V6 Zn4 O16\n1.0\n-4.225447 4.232071 -0.011808\n0.012435 4.232673 4.209414\n8.455575 4.248562 -4.200379\nLi V Zn O\n2 6 4 16\ndirect\n0.374997 0.062502 0.312495 Li\n0.374999 0.562501 0.812499 Li\n0.373463 0.313456 0.062257 V\n0.376585 0.811533 0.562762 V\n0.875004 0.562492 0.812502 V\n0.374995 0.562512 0.312489 V\n0.375014 0.062485 0.812503 V\n0.874999 0.062495 0.312496 V\n0.994444 0.993389 0.003047 Zn\n0.994110 0.493816 0.502824 Zn\n0.755879 0.631192 0.122174 Zn\n0.755540 0.131615 0.621954 Zn\n0.622148 0.418036 0.186888 O\n0.603582 0.937522 0.687292 O\n0.127857 0.706956 0.438120 O\n0.146415 0.187464 0.937711 O\n0.158703 0.433888 0.185473 O\n0.158963 0.937322 0.687624 O\n0.591293 0.691120 0.439524 O\n0.591015 0.187688 0.937370 O\n0.113029 0.934839 0.206879 O\n0.137228 0.409387 0.706733 O\n0.131136 0.149359 0.440219 O\n0.136463 0.647275 0.942004 O\n0.618872 0.975645 0.184786 O\n0.613534 0.477729 0.682992 O\n0.636961 0.190167 0.418125 O\n0.612772 0.715612 0.918260 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"V",
"Zn",
"O"
],
"chemical_system": "Li-O-V-Zn",
"density": 4.603599917875113,
"density_atomic": 0.09272554338013052,
"volume": 301.96641593366945,
"volume_molar": 6.494586648375943,
"formula_full": "Li2 V6 Zn4 O16",
"formula_reduced": "LiV3Zn2O8",
"formula_anonymous": "AB2C3D8",
"energy": -207.436962,
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"band_gap": 1.231,
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"updated_at": "2021-11-28T01:36:18.548000Z",
"spacegroup": 15
},
{
"id": "mp-725939",
"created_at": "2022-09-04T14:43:23.561681Z",
"structure_string": "K4 Hg4 I12\n1.0\n8.495221 0.000000 0.000000\n0.000000 9.296003 0.000000\n0.000000 0.000000 12.546216\nK Hg I\n4 4 12\ndirect\n0.213556 0.496390 0.639069 K\n0.786444 0.503610 0.139069 K\n0.713556 0.003610 0.139069 K\n0.286444 0.996390 0.639069 K\n0.311033 0.753840 0.995540 Hg\n0.688967 0.246160 0.495540 Hg\n0.811033 0.746160 0.495540 Hg\n0.188967 0.253840 0.995540 Hg\n0.232253 0.506805 0.134308 I\n0.767747 0.493195 0.634308 I\n0.732253 0.993195 0.634308 I\n0.267747 0.006805 0.134308 I\n0.097842 0.760338 0.825725 I\n0.902158 0.239662 0.325725 I\n0.597842 0.739662 0.325725 I\n0.402158 0.260338 0.825725 I\n0.630603 0.737816 0.945358 I\n0.369397 0.262184 0.445358 I\n0.130603 0.762184 0.445358 I\n0.869397 0.237816 0.945358 I\n",
"nsites": 20,
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"elements": [
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"Hg",
"I"
],
"chemical_system": "Hg-I-K",
"density": 4.159090573297365,
"density_atomic": 0.02018581547320478,
"volume": 990.7947502318428,
"volume_molar": 29.833527250826005,
"formula_full": "K4 Hg4 I12",
"formula_reduced": "KHgI3",
"formula_anonymous": "ABC3",
"energy": -43.88937733,
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"updated_at": "2021-11-28T01:36:18.023000Z",
"spacegroup": 33
},
{
"id": "mp-567258",
"created_at": "2022-09-04T14:43:23.609906Z",
"structure_string": "La2 Zn4\n1.0\n-2.351194 3.792570 3.813590\n2.351194 -3.792570 3.813590\n2.351194 3.792570 -3.813590\nLa Zn\n2 4\ndirect\n0.207181 0.750000 0.457181 La\n0.792819 0.250000 0.542819 La\n0.397186 0.562083 0.835103 Zn\n0.602814 0.437917 0.164897 Zn\n0.226980 0.062083 0.164897 Zn\n0.773020 0.937917 0.835103 Zn\n",
"nsites": 6,
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"elements": [
"La",
"Zn"
],
"chemical_system": "La-Zn",
"density": 6.585394093066508,
"density_atomic": 0.04410981017212636,
"volume": 136.0241628015776,
"volume_molar": 13.652610919204273,
"formula_full": "La2 Zn4",
"formula_reduced": "LaZn2",
"formula_anonymous": "AB2",
"energy": -17.14585038,
"energy_per_atom": -2.8576417299999997,
"energy_above_hull": null,
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"energy_uncorrected": -17.14585038,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:18.412000Z",
"spacegroup": 74
},
{
"id": "mp-1221709",
"created_at": "2022-09-04T14:43:23.728447Z",
"structure_string": "Ni24 Mo36 P14\n1.0\n-5.473206 -5.473206 0.000000\n0.000000 5.473206 -5.473206\n10.874997 -10.874997 -10.874997\nNi Mo P\n24 36 14\ndirect\n0.557327 0.114653 0.856906 Ni\n0.224945 0.449889 0.193735 Ni\n0.893211 0.786422 0.529935 Ni\n0.885347 0.442673 0.856906 Ni\n0.550111 0.775055 0.193735 Ni\n0.213578 0.106789 0.529935 Ni\n0.666667 0.333333 0.753611 Ni\n0.333333 0.666667 0.084893 Ni\n0.000000 0.000000 0.420207 Ni\n0.557327 0.442673 0.856906 Ni\n0.224945 0.775055 0.193735 Ni\n0.893211 0.106789 0.529935 Ni\n0.107154 0.214308 0.723530 Ni\n0.775067 0.550135 0.055767 Ni\n0.442044 0.884088 0.390256 Ni\n0.785692 0.892846 0.723530 Ni\n0.449865 0.224933 0.055767 Ni\n0.115912 0.557956 0.390256 Ni\n0.000000 0.000000 0.830720 Ni\n0.666667 0.333333 0.164730 Ni\n0.333333 0.666667 0.495955 Ni\n0.107154 0.892846 0.723530 Ni\n0.775067 0.224933 0.055767 Ni\n0.442044 0.557956 0.390256 Ni\n0.858996 0.717991 0.928174 Mo\n0.526203 0.052407 0.263597 Mo\n0.211626 0.423253 0.606108 Mo\n0.455087 0.544913 0.724823 Mo\n0.139590 0.860410 0.069451 Mo\n0.808408 0.191592 0.403757 Mo\n0.282009 0.141004 0.928174 Mo\n0.947593 0.473797 0.263597 Mo\n0.576747 0.788374 0.606108 Mo\n0.455087 0.910173 0.724823 Mo\n0.139590 0.279180 0.069451 Mo\n0.808408 0.616817 0.403757 Mo\n0.858996 0.141004 0.928174 Mo\n0.526203 0.473797 0.263597 Mo\n0.211626 0.788374 0.606108 Mo\n0.089827 0.544913 0.724823 Mo\n0.720820 0.860410 0.069451 Mo\n0.383183 0.191592 0.403757 Mo\n0.237360 0.118681 0.190992 Mo\n0.909929 0.454965 0.527623 Mo\n0.570901 0.785450 0.855333 Mo\n0.881319 0.762640 0.190992 Mo\n0.545035 0.090071 0.527623 Mo\n0.214550 0.429099 0.855333 Mo\n0.119501 0.880499 0.310306 Mo\n0.786660 0.213340 0.644668 Mo\n0.453437 0.546563 0.974687 Mo\n0.119501 0.239002 0.310306 Mo\n0.786660 0.573321 0.644668 Mo\n0.453437 0.906873 0.974687 Mo\n0.881319 0.118681 0.190992 Mo\n0.545035 0.454965 0.527623 Mo\n0.214550 0.785450 0.855333 Mo\n0.760998 0.880499 0.310306 Mo\n0.426679 0.213340 0.644668 Mo\n0.093127 0.546563 0.974687 Mo\n0.832976 0.167024 0.788210 P\n0.501680 0.498320 0.124180 P\n0.167989 0.832011 0.462137 P\n0.832976 0.665952 0.788210 P\n0.501680 0.003359 0.124180 P\n0.167989 0.335976 0.462137 P\n0.666667 0.333333 0.957272 P\n0.333333 0.666667 0.293934 P\n0.000000 0.000000 0.626730 P\n0.334048 0.167024 0.788210 P\n0.996641 0.498320 0.124180 P\n0.664024 0.832011 0.462137 P\n0.000000 0.000000 0.998178 P\n0.666667 0.333333 0.334575 P\n",
"nsites": 74,
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"elements": [
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"Mo",
"P"
],
"chemical_system": "Mo-Ni-P",
"density": 8.998548359225818,
"density_atomic": 0.07571775527729699,
"volume": 977.3137057351192,
"volume_molar": 7.953406354883928,
"formula_full": "Ni24 Mo36 P14",
"formula_reduced": "Ni12Mo18P7",
"formula_anonymous": "A7B12C18",
"energy": -624.47777366,
"energy_per_atom": -8.438888833243244,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:18.731000Z",
"spacegroup": 156
},
{
"id": "mp-1038644",
"created_at": "2022-09-04T14:43:23.752795Z",
"structure_string": "Sr1 Mg30 C1 O32\n1.0\n8.589890 0.000000 0.000000\n0.000000 8.589890 0.000000\n0.000000 0.000000 8.594900\nSr Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257038 0.257038 0.000000 Mg\n0.257038 0.742962 0.000000 Mg\n0.742962 0.257038 0.000000 Mg\n0.742962 0.742962 0.000000 Mg\n0.250708 0.250708 0.500000 Mg\n0.250708 0.749292 0.500000 Mg\n0.749292 0.250708 0.500000 Mg\n0.749292 0.749292 0.500000 Mg\n0.000000 0.255368 0.254799 Mg\n0.000000 0.744632 0.254799 Mg\n0.500000 0.252169 0.248715 Mg\n0.500000 0.747831 0.248715 Mg\n0.000000 0.255368 0.745201 Mg\n0.000000 0.744632 0.745201 Mg\n0.500000 0.252169 0.751285 Mg\n0.500000 0.747831 0.751285 Mg\n0.255368 0.000000 0.254799 Mg\n0.252169 0.500000 0.248715 Mg\n0.744632 0.000000 0.254799 Mg\n0.747831 0.500000 0.248715 Mg\n0.255368 0.000000 0.745201 Mg\n0.252169 0.500000 0.751285 Mg\n0.744632 0.000000 0.745201 Mg\n0.747831 0.500000 0.751285 Mg\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.270050 O\n0.000000 0.500000 0.253351 O\n0.500000 0.000000 0.253351 O\n0.500000 0.500000 0.252487 O\n0.000000 0.000000 0.729950 O\n0.000000 0.500000 0.746649 O\n0.500000 0.000000 0.746649 O\n0.500000 0.500000 0.747513 O\n0.250307 0.250307 0.249188 O\n0.250307 0.749693 0.249188 O\n0.749693 0.250307 0.249188 O\n0.749693 0.749693 0.249188 O\n0.250307 0.250307 0.750812 O\n0.250307 0.749693 0.750812 O\n0.749693 0.250307 0.750812 O\n0.749693 0.749693 0.750812 O\n0.000000 0.270463 0.000000 O\n0.000000 0.729537 0.000000 O\n0.500000 0.251985 0.000000 O\n0.500000 0.748015 0.000000 O\n0.000000 0.253923 0.500000 O\n0.000000 0.746077 0.500000 O\n0.500000 0.251549 0.500000 O\n0.500000 0.748451 0.500000 O\n0.270463 0.000000 0.000000 O\n0.251985 0.500000 0.000000 O\n0.729537 0.000000 0.000000 O\n0.748015 0.500000 0.000000 O\n0.253923 0.000000 0.500000 O\n0.251549 0.500000 0.500000 O\n0.746077 0.000000 0.500000 O\n0.748451 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O-Sr",
"density": 3.510626244973161,
"density_atomic": 0.10091690925330259,
"volume": 634.1850981519784,
"volume_molar": 5.967424889008797,
"formula_full": "Sr1 Mg30 C1 O32",
"formula_reduced": "SrMg30CO32",
"formula_anonymous": "ABC30D32",
"energy": -399.88791588,
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"updated_at": "2021-11-28T01:36:18.929000Z",
"spacegroup": 123
},
{
"id": "mp-1096635",
"created_at": "2022-09-04T14:43:24.214938Z",
"structure_string": "Li1 Cr1 Ir2\n1.0\n-4.715794 5.172707 7.307933\n4.715794 -5.172707 7.307933\n4.715794 5.172707 -7.307933\nLi Cr Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Cr\n0.000000 0.280929 0.280929 Ir\n0.000000 0.719071 0.719071 Ir\n",
"nsites": 4,
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"elements": [
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"Cr",
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],
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"density": 1.0324980157850094,
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"volume": 713.0619345468231,
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"formula_full": "Li1 Cr1 Ir2",
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"spacegroup": 71
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{
"id": "mp-1666748",
"created_at": "2022-09-04T14:43:24.220032Z",
"structure_string": "Ca12 Co4 O24\n1.0\n-6.117999 0.005129 6.343844\n6.407243 -6.111843 0.000555\n6.668515 0.570314 6.329044\nCa Co O\n12 4 24\ndirect\n0.778200 0.253114 0.626323 Ca\n0.270365 0.251313 0.124102 Ca\n0.472965 0.601789 0.623112 Ca\n0.978413 0.604173 0.126906 Ca\n0.372882 0.100454 0.874007 Ca\n0.877411 0.102445 0.376030 Ca\n0.724149 0.747051 0.876728 Ca\n0.224598 0.750606 0.375184 Ca\n0.026473 0.401877 0.874484 Ca\n0.524721 0.399008 0.373165 Ca\n0.124628 0.888513 0.624958 Ca\n0.625529 0.901009 0.124757 Ca\n0.505431 0.998921 0.507802 Co\n0.256523 0.505107 0.242136 Co\n0.993574 0.990005 0.007681 Co\n0.744355 0.500693 0.742366 Co\n0.526003 0.418883 0.891812 O\n0.036153 0.418901 0.397191 O\n0.061088 0.919423 0.856743 O\n0.562922 0.939019 0.359981 O\n0.881931 0.567179 0.898493 O\n0.376706 0.564871 0.388865 O\n0.813139 0.765339 0.615957 O\n0.318287 0.780552 0.111713 O\n0.644726 0.929939 0.638779 O\n0.135141 0.933711 0.133137 O\n0.606375 0.423802 0.610380 O\n0.114508 0.432058 0.116708 O\n0.687226 0.236238 0.889728 O\n0.188236 0.215940 0.394008 O\n0.214715 0.279716 0.852050 O\n0.721988 0.283992 0.357800 O\n0.292552 0.723923 0.638223 O\n0.787524 0.722572 0.140967 O\n0.436276 0.067819 0.634750 O\n0.932955 0.074334 0.138388 O\n0.874822 0.077514 0.860684 O\n0.366332 0.082187 0.352792 O\n0.958462 0.570247 0.612498 O\n0.461716 0.575762 0.108611 O\n",
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"density": 3.5270590670455153,
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"formula_full": "Ca12 Co4 O24",
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"energy": -263.26750819,
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