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{
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"results": [
{
"id": "mp-758137",
"created_at": "2022-09-04T14:44:41.039864Z",
"structure_string": "Li6 Ti1 Cr3 P6 O24\n1.0\n8.482826 -0.255364 -0.174642\n4.280639 7.422001 -0.172867\n4.282689 2.407065 6.998571\nLi Ti Cr P O\n6 1 3 6 24\ndirect\n0.027090 0.005552 0.997314 Li\n0.749239 0.152553 0.349313 Li\n0.474344 0.503590 0.496398 Li\n0.265048 0.845550 0.657997 Li\n0.658380 0.264195 0.839912 Li\n0.842265 0.659367 0.261930 Li\n0.853629 0.852713 0.851607 Ti\n0.142258 0.145313 0.139131 Cr\n0.358327 0.361296 0.355411 Cr\n0.644309 0.646992 0.646256 Cr\n0.049590 0.749303 0.446993 P\n0.445865 0.050973 0.748355 P\n0.749814 0.450443 0.045984 P\n0.250820 0.539050 0.960480 P\n0.541193 0.964154 0.251115 P\n0.958393 0.249547 0.534778 P\n0.131808 0.286783 0.498287 O\n0.295950 0.513201 0.124223 O\n0.052376 0.921018 0.265298 O\n0.531707 0.124301 0.293155 O\n0.238884 0.590159 0.433110 O\n0.010046 0.806724 0.613238 O\n0.257629 0.076207 0.907532 O\n0.455022 0.233202 0.576891 O\n0.591963 0.433548 0.239630 O\n0.199788 0.378655 0.989856 O\n0.089253 0.734207 0.930465 O\n0.370749 0.004935 0.207694 O\n0.613221 0.006395 0.809127 O\n0.906307 0.257398 0.072877 O\n0.810615 0.612336 0.008126 O\n0.413017 0.562900 0.768389 O\n0.561290 0.772726 0.413047 O\n0.733059 0.930412 0.087172 O\n0.972327 0.200716 0.377363 O\n0.768779 0.412655 0.562201 O\n0.470472 0.892185 0.694390 O\n0.932623 0.087271 0.729741 O\n0.693633 0.477874 0.888306 O\n0.888917 0.692604 0.477909 O\n",
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"formula_full": "Li6 Ti1 Cr3 P6 O24",
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"spacegroup": 1
},
{
"id": "mp-1207549",
"created_at": "2022-09-04T14:44:41.051609Z",
"structure_string": "Zn2 Ru4 Br14 N12\n1.0\n-7.710324 0.000000 0.744618\n-0.207808 0.000000 -10.680003\n0.000000 -10.389928 0.000000\nZn Ru Br N\n2 4 14 12\ndirect\n0.242051 0.525788 0.750000 Zn\n0.757949 0.474212 0.250000 Zn\n0.714949 0.173144 0.750000 Ru\n0.285051 0.826856 0.250000 Ru\n0.856398 0.846335 0.750000 Ru\n0.143602 0.153665 0.250000 Ru\n0.033581 0.103572 0.750000 Br\n0.966419 0.896428 0.250000 Br\n0.638487 0.578923 0.438130 Br\n0.361513 0.421077 0.561870 Br\n0.361513 0.421077 0.938130 Br\n0.638487 0.578923 0.061870 Br\n0.676017 0.966910 0.920812 Br\n0.323983 0.033090 0.079188 Br\n0.323983 0.033090 0.420812 Br\n0.676017 0.966910 0.579188 Br\n0.277861 0.752985 0.750000 Br\n0.722139 0.247015 0.250000 Br\n0.928208 0.469071 0.750000 Br\n0.071792 0.530929 0.250000 Br\n0.016970 0.828716 0.877850 N\n0.983030 0.171284 0.122150 N\n0.983030 0.171284 0.377850 N\n0.016970 0.828716 0.622150 N\n0.752952 0.276872 0.879986 N\n0.247048 0.723128 0.120014 N\n0.247048 0.723128 0.379986 N\n0.752952 0.276872 0.620014 N\n0.734342 0.706325 0.750000 N\n0.265658 0.293675 0.250000 N\n0.482782 0.134788 0.750000 N\n0.517218 0.865212 0.250000 N\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Br-N-Ru-Zn",
"density": 3.5292801562651324,
"density_atomic": 0.037331730066966856,
"volume": 857.179668410689,
"volume_molar": 16.131426936810296,
"formula_full": "Zn2 Ru4 Br14 N12",
"formula_reduced": "ZnRu2Br7N6",
"formula_anonymous": "AB2C6D7",
"energy": -146.06716271,
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"spacegroup": 11
},
{
"id": "mp-1204722",
"created_at": "2022-09-04T14:44:41.060219Z",
"structure_string": "Ba4 Zr2 C16 O38\n1.0\n15.089211 4.845507 0.000000\n-15.089211 4.845507 0.000000\n0.000000 4.477560 7.652583\nBa Zr C O\n4 2 16 38\ndirect\n0.778487 0.221513 0.250000 Ba\n0.221513 0.778487 0.750000 Ba\n0.511153 0.488847 0.250000 Ba\n0.488847 0.511153 0.750000 Ba\n0.864095 0.135905 0.750000 Zr\n0.135905 0.864095 0.250000 Zr\n0.096872 0.491795 0.626704 C\n0.508206 0.903128 0.873296 C\n0.903128 0.508205 0.373296 C\n0.491794 0.096872 0.126704 C\n0.020935 0.407727 0.828303 C\n0.592273 0.979065 0.671697 C\n0.979065 0.592273 0.171697 C\n0.407727 0.020935 0.328303 C\n0.139445 0.283295 0.445909 C\n0.716705 0.860555 0.054091 C\n0.860555 0.716705 0.554091 C\n0.283295 0.139445 0.945909 C\n0.196851 0.325193 0.585092 C\n0.674807 0.803149 0.914908 C\n0.803149 0.674807 0.414908 C\n0.325193 0.196851 0.085092 C\n0.194358 0.635881 0.545716 O\n0.364119 0.805642 0.954284 O\n0.805642 0.364119 0.454284 O\n0.635881 0.194358 0.045716 O\n0.066315 0.487329 0.907241 O\n0.512671 0.933685 0.592759 O\n0.933685 0.512671 0.092759 O\n0.487329 0.066315 0.407241 O\n0.907286 0.252401 0.904986 O\n0.747599 0.092714 0.595014 O\n0.092714 0.747599 0.095014 O\n0.252401 0.907286 0.404986 O\n0.042365 0.392817 0.567580 O\n0.607183 0.957635 0.932420 O\n0.957635 0.607183 0.432420 O\n0.392817 0.042365 0.067580 O\n0.000635 0.202734 0.491477 O\n0.797266 0.999365 0.008523 O\n0.999365 0.797266 0.508523 O\n0.202734 0.000635 0.991477 O\n0.099608 0.273797 0.724432 O\n0.726203 0.900392 0.775568 O\n0.900392 0.726203 0.275568 O\n0.273797 0.099608 0.224432 O\n0.332966 0.405723 0.553814 O\n0.594277 0.667034 0.946186 O\n0.667034 0.594277 0.446186 O\n0.405723 0.332966 0.053814 O\n0.228642 0.328871 0.307313 O\n0.671129 0.771358 0.192687 O\n0.771358 0.671129 0.692687 O\n0.328871 0.228642 0.807313 O\n0.109016 0.472954 0.248047 O\n0.527046 0.890984 0.251953 O\n0.890984 0.527046 0.751953 O\n0.472954 0.109016 0.748047 O\n0.878713 0.121287 0.250000 O\n0.121287 0.878713 0.750000 O\n",
"nsites": 60,
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"elements": [
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"O"
],
"chemical_system": "Ba-C-O-Zr",
"density": 2.273196401443501,
"density_atomic": 0.053617609725577,
"volume": 1119.035337589442,
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"formula_full": "Ba4 Zr2 C16 O38",
"formula_reduced": "Ba2ZrC8O19",
"formula_anonymous": "AB2C8D19",
"energy": -463.20846526,
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"updated_at": "2021-11-28T01:36:48.942000Z",
"spacegroup": 15
},
{
"id": "mp-19400",
"created_at": "2022-09-04T14:44:41.066577Z",
"structure_string": "Sr4 Ni2 W2 O12\n1.0\n1.636239 4.628199 2.834231\n-6.545115 -4.628065 5.668373\n4.908924 -0.000095 2.834229\nSr Ni W O\n4 2 2 12\ndirect\n0.124999 0.375001 0.125001 Sr\n0.624996 0.874992 0.624998 Sr\n0.375000 0.124999 0.374999 Sr\n0.875003 0.625009 0.875003 Sr\n0.250001 0.749999 0.250000 Ni\n0.750002 0.249998 0.749995 Ni\n0.999991 0.999974 0.999991 W\n0.500008 0.500026 0.500009 W\n0.136114 0.378709 0.621305 O\n0.636135 0.878720 0.121301 O\n0.878693 0.121291 0.363886 O\n0.378699 0.621280 0.863864 O\n0.621305 0.378709 0.136113 O\n0.121300 0.878720 0.636135 O\n0.621297 0.378707 0.621295 O\n0.121292 0.878717 0.121289 O\n0.363886 0.121292 0.878693 O\n0.863864 0.621281 0.378698 O\n0.878703 0.121294 0.878705 O\n0.378708 0.621283 0.378710 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.624548499043094,
"density_atomic": 0.07764949116602558,
"volume": 257.567689107417,
"volume_molar": 7.75554439516392,
"formula_full": "Sr4 Ni2 W2 O12",
"formula_reduced": "Sr2NiWO6",
"formula_anonymous": "ABC2D6",
"energy": -155.36326467,
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"spacegroup": 225
},
{
"id": "mp-1518090",
"created_at": "2022-09-04T14:44:41.072655Z",
"structure_string": "Na1 Sr1 Zr1 Nb1 O6\n1.0\n0.000000 -4.110415 -4.110415\n4.110415 0.000000 -4.110415\n4.110415 -4.110415 0.000000\nNa Sr Zr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Nb\n0.755611 0.244389 0.244389 O\n0.244389 0.755611 0.755611 O\n0.755611 0.244389 0.755611 O\n0.244389 0.755611 0.244389 O\n0.755611 0.755611 0.244389 O\n0.244389 0.244389 0.755611 O\n",
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],
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"formula_full": "Na1 Sr1 Zr1 Nb1 O6",
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{
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"created_at": "2022-09-04T14:44:41.182874Z",
"structure_string": "Li2 Al2 Si4 O12\n1.0\n4.236365 4.810511 0.000000\n-4.236365 4.810511 0.000000\n0.000000 1.857558 4.937099\nLi Al Si O\n2 2 4 12\ndirect\n0.270500 0.729500 0.750000 Li\n0.729500 0.270500 0.250000 Li\n0.905470 0.094530 0.750000 Al\n0.094530 0.905470 0.250000 Al\n0.800044 0.613277 0.757977 Si\n0.386723 0.199956 0.742023 Si\n0.199956 0.386723 0.242023 Si\n0.613277 0.800044 0.257977 Si\n0.973872 0.807927 0.640959 O\n0.192073 0.026128 0.859041 O\n0.026128 0.192073 0.359041 O\n0.807927 0.973872 0.140959 O\n0.900391 0.367901 0.799850 O\n0.632099 0.099609 0.700150 O\n0.099609 0.632099 0.200150 O\n0.367901 0.900391 0.299850 O\n0.627464 0.662574 0.564831 O\n0.337426 0.372536 0.935169 O\n0.372536 0.337426 0.435169 O\n0.662574 0.627464 0.064831 O\n",
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"formula_full": "Li2 Al2 Si4 O12",
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{
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"created_at": "2022-09-04T14:44:41.466050Z",
"structure_string": "Dy1 Lu1 Mg2\n1.0\n0.000000 3.762773 3.762773\n3.762773 0.000000 3.762773\n3.762773 3.762773 0.000000\nDy Lu Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"volume": 106.55014690722038,
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"formula_full": "Dy1 Lu1 Mg2",
"formula_reduced": "DyLuMg2",
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"spacegroup": 225
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{
"id": "mp-1095920",
"created_at": "2022-09-04T14:44:41.996842Z",
"structure_string": "Y2 Ni1 Pd1\n1.0\n-5.019307 6.412632 9.541862\n5.019307 -6.412632 9.541862\n5.019307 6.412632 -9.541862\nY Ni Pd\n2 1 1\ndirect\n0.000000 0.240107 0.240107 Y\n0.000000 0.759893 0.759893 Y\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Pd\n",
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"volume": 1228.4944536014495,
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"formula_full": "Y2 Ni1 Pd1",
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"spacegroup": 71
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{
"id": "mp-1192910",
"created_at": "2022-09-04T14:44:41.059447Z",
"structure_string": "Lu6 Zn23\n1.0\n0.000000 6.283011 6.283011\n6.283011 0.000000 6.283011\n6.283011 6.283011 0.000000\nLu Zn\n6 23\ndirect\n0.704475 0.704475 0.295525 Lu\n0.295525 0.704475 0.295525 Lu\n0.704475 0.295525 0.295525 Lu\n0.295525 0.295525 0.704475 Lu\n0.704475 0.295525 0.704475 Lu\n0.295525 0.704475 0.704475 Lu\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.878310 0.878310 0.365070 Zn\n0.878310 0.365070 0.878310 Zn\n0.365070 0.878310 0.878310 Zn\n0.878310 0.878310 0.878310 Zn\n0.121690 0.121690 0.634930 Zn\n0.121690 0.634930 0.121690 Zn\n0.634930 0.121690 0.121690 Zn\n0.121690 0.121690 0.121690 Zn\n0.670874 0.670874 0.987378 Zn\n0.670874 0.987378 0.670874 Zn\n0.987378 0.670874 0.670874 Zn\n0.670874 0.670874 0.670874 Zn\n0.329126 0.329126 0.012622 Zn\n0.329126 0.012622 0.329126 Zn\n0.012622 0.329126 0.329126 Zn\n0.329126 0.329126 0.329126 Zn\n",
"nsites": 29,
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"elements": [
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],
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"density": 8.550117291393157,
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"volume": 496.0591398004355,
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"formula_full": "Lu6 Zn23",
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"energy": -64.58587675,
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{
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{
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{
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]
}