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{
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"results": [
{
"id": "mp-1210293",
"created_at": "2022-09-04T14:45:58.015414Z",
"structure_string": "Na4 Ca4 Ti4 Mn4 Si8 O32 F4\n1.0\n9.868571 0.000000 0.000000\n0.000000 7.093247 0.000000\n0.000000 3.352475 10.385833\nNa Ca Ti Mn Si O F\n4 4 4 4 8 32 4\ndirect\n0.879040 0.663123 0.425722 Na\n0.120960 0.336877 0.574278 Na\n0.379040 0.336877 0.074278 Na\n0.620960 0.663123 0.925722 Na\n0.608509 0.474737 0.301865 Ca\n0.391491 0.525263 0.698135 Ca\n0.108509 0.525263 0.198135 Ca\n0.891491 0.474737 0.801865 Ca\n0.601351 0.978417 0.282723 Ti\n0.398649 0.021583 0.717277 Ti\n0.101351 0.021583 0.217277 Ti\n0.898649 0.978417 0.782723 Ti\n0.369648 0.864188 0.061219 Mn\n0.630352 0.135812 0.938781 Mn\n0.869648 0.135812 0.438781 Mn\n0.130352 0.864188 0.561219 Mn\n0.835042 0.790208 0.121372 Si\n0.164958 0.209792 0.878628 Si\n0.335042 0.209792 0.378628 Si\n0.664958 0.790208 0.621372 Si\n0.833432 0.326393 0.121563 Si\n0.166568 0.673607 0.878437 Si\n0.333432 0.673607 0.378437 Si\n0.666568 0.326393 0.621563 Si\n0.839358 0.547633 0.142572 O\n0.160642 0.452367 0.857428 O\n0.339358 0.452367 0.357428 O\n0.660642 0.547633 0.642572 O\n0.237211 0.651565 0.015621 O\n0.762789 0.348435 0.984379 O\n0.737211 0.348435 0.484379 O\n0.262789 0.651565 0.515621 O\n0.473545 0.959819 0.873300 O\n0.526455 0.040181 0.126700 O\n0.973545 0.040181 0.626700 O\n0.026455 0.959819 0.373300 O\n0.990359 0.838565 0.154186 O\n0.009641 0.161435 0.845814 O\n0.490359 0.161435 0.345814 O\n0.509641 0.838565 0.654186 O\n0.735449 0.795218 0.241782 O\n0.264551 0.204782 0.758218 O\n0.235449 0.204782 0.258218 O\n0.764551 0.795218 0.741782 O\n0.245759 0.802476 0.252181 O\n0.754241 0.197524 0.747819 O\n0.745759 0.197524 0.247819 O\n0.254241 0.802476 0.752181 O\n0.720702 0.905029 0.478373 O\n0.279298 0.094971 0.521627 O\n0.220702 0.094971 0.021627 O\n0.779298 0.905029 0.978373 O\n0.492995 0.741576 0.368438 O\n0.507005 0.258424 0.631562 O\n0.992995 0.258424 0.131562 O\n0.007005 0.741576 0.868438 O\n0.505161 0.598919 0.112454 F\n0.494839 0.401081 0.887546 F\n0.005161 0.401081 0.387546 F\n0.994839 0.598919 0.612454 F\n",
"nsites": 60,
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"Mn",
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],
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"volume": 727.0105080580803,
"volume_molar": 7.296932689208123,
"formula_full": "Na4 Ca4 Ti4 Mn4 Si8 O32 F4",
"formula_reduced": "NaCaTiMnSi2O8F",
"formula_anonymous": "ABCDEF2G8",
"energy": -481.98372407,
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"updated_at": "2021-11-28T01:37:13.863000Z",
"spacegroup": 14
},
{
"id": "mp-1199092",
"created_at": "2022-09-04T14:42:54.580590Z",
"structure_string": "Zn4 P4 H20 C4 N4 Cl4 O12\n1.0\n4.573262 0.000000 -1.458265\n-4.546423 0.000000 -6.859903\n0.000000 16.096454 0.000000\nZn P H C N Cl O\n4 4 20 4 4 4 12\ndirect\n0.579522 0.172190 0.179085 Zn\n0.920478 0.327810 0.679085 Zn\n0.420478 0.827810 0.820915 Zn\n0.079522 0.672190 0.320915 Zn\n0.959688 0.914469 0.166594 P\n0.540312 0.585531 0.666593 P\n0.040312 0.085531 0.833407 P\n0.459688 0.414469 0.333406 P\n0.527338 0.584239 0.137654 H\n0.972662 0.915761 0.637654 H\n0.472662 0.415761 0.862346 H\n0.027338 0.084239 0.362346 H\n0.336313 0.725080 0.149349 H\n0.163687 0.774920 0.649349 H\n0.663687 0.274920 0.850651 H\n0.836313 0.225080 0.350651 H\n0.341984 0.630797 0.057499 H\n0.158016 0.869203 0.557499 H\n0.658016 0.369203 0.942501 H\n0.841984 0.130797 0.442501 H\n0.850664 0.758790 0.036226 H\n0.649336 0.741210 0.536226 H\n0.149336 0.241210 0.963774 H\n0.350664 0.258790 0.463774 H\n0.654021 0.912217 0.045781 H\n0.845979 0.587783 0.545781 H\n0.345979 0.087783 0.954219 H\n0.154021 0.412217 0.454219 H\n0.728115 0.816411 0.079677 C\n0.771885 0.683589 0.579677 C\n0.271885 0.183589 0.920323 C\n0.228115 0.316411 0.420323 C\n0.468605 0.681376 0.108214 N\n0.031395 0.818624 0.608214 N\n0.531395 0.318624 0.891786 N\n0.968605 0.181376 0.391786 N\n0.797323 0.370273 0.084930 Cl\n0.702677 0.129727 0.584930 Cl\n0.202677 0.629727 0.915070 Cl\n0.297323 0.870273 0.415070 Cl\n0.233584 0.024280 0.124388 O\n0.266416 0.475720 0.624388 O\n0.766416 0.975720 0.875612 O\n0.733584 0.524280 0.375612 O\n0.519645 0.262629 0.287731 O\n0.980355 0.237371 0.787731 O\n0.480355 0.737371 0.712269 O\n0.019645 0.762629 0.212269 O\n0.794899 0.010932 0.220806 O\n0.705101 0.489068 0.720806 O\n0.205101 0.989068 0.779194 O\n0.294899 0.510932 0.279194 O\n",
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"elements": [
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"P",
"H",
"C",
"N",
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],
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"density": 2.289972834868063,
"density_atomic": 0.08500929441377962,
"volume": 611.6978191454208,
"volume_molar": 7.084096864382206,
"formula_full": "Zn4 P4 H20 C4 N4 Cl4 O12",
"formula_reduced": "ZnPH5CNClO3",
"formula_anonymous": "ABCDEF3G5",
"energy": -295.25598393,
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"updated_at": "2021-11-28T01:36:02.621000Z",
"spacegroup": 14
},
{
"id": "mp-1203874",
"created_at": "2022-09-04T14:45:43.122986Z",
"structure_string": "Na4 Sn4 P4 H4 O16 F4\n1.0\n4.971341 0.000000 0.000000\n0.000000 5.319396 0.000000\n0.000000 0.000000 19.364438\nNa Sn P H O F\n4 4 4 4 16 4\ndirect\n0.253149 0.250000 0.508617 Na\n0.753149 0.250000 0.991383 Na\n0.746851 0.750000 0.491383 Na\n0.246851 0.750000 0.008617 Na\n0.704941 0.250000 0.361556 Sn\n0.204941 0.250000 0.138444 Sn\n0.295059 0.750000 0.638444 Sn\n0.795059 0.750000 0.861556 Sn\n0.276027 0.750000 0.372840 P\n0.776027 0.750000 0.127160 P\n0.723973 0.250000 0.627160 P\n0.223973 0.250000 0.872840 P\n0.205270 0.750000 0.260851 H\n0.705270 0.750000 0.239149 H\n0.794730 0.250000 0.739149 H\n0.294730 0.250000 0.760851 H\n0.407704 0.987048 0.404767 O\n0.907704 0.512952 0.095233 O\n0.592296 0.487048 0.595233 O\n0.092296 0.012952 0.904767 O\n0.592296 0.012952 0.595233 O\n0.092296 0.487048 0.904767 O\n0.407704 0.512952 0.404767 O\n0.907704 0.987048 0.095233 O\n0.971135 0.750000 0.376956 O\n0.471135 0.750000 0.123044 O\n0.028865 0.250000 0.623044 O\n0.528865 0.250000 0.876956 O\n0.364992 0.750000 0.291354 O\n0.864992 0.750000 0.208646 O\n0.635008 0.250000 0.708646 O\n0.135008 0.250000 0.791354 O\n0.830012 0.250000 0.463566 F\n0.330012 0.250000 0.036434 F\n0.169988 0.750000 0.536434 F\n0.669988 0.750000 0.963566 F\n",
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],
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"formula_full": "Na4 Sn4 P4 H4 O16 F4",
"formula_reduced": "NaSnPHO4F",
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},
{
"id": "mp-1196828",
"created_at": "2022-09-04T14:42:21.229020Z",
"structure_string": "Na4 Li4 Mg4 P4 O16 F4\n1.0\n11.346737 0.000000 0.000000\n0.000000 5.082258 0.000000\n0.000000 0.002510 6.896340\nNa Li Mg P O F\n4 4 4 4 16 4\ndirect\n0.665413 0.753091 0.511399 Na\n0.165413 0.746909 0.488601 Na\n0.334587 0.246909 0.488601 Na\n0.834587 0.253091 0.511399 Na\n0.580184 0.263222 0.740257 Li\n0.080184 0.236778 0.259743 Li\n0.419816 0.736778 0.259743 Li\n0.919816 0.763222 0.740257 Li\n0.328970 0.263463 0.018398 Mg\n0.828970 0.236537 0.981602 Mg\n0.671030 0.736537 0.981602 Mg\n0.171030 0.763463 0.018398 Mg\n0.418189 0.771268 0.754304 P\n0.918189 0.728732 0.245696 P\n0.581811 0.228732 0.245696 P\n0.081811 0.271268 0.754304 P\n0.376194 0.740127 0.542171 O\n0.876194 0.759873 0.457829 O\n0.623806 0.259873 0.457829 O\n0.123806 0.240127 0.542171 O\n0.328305 0.631295 0.890882 O\n0.828305 0.868705 0.109118 O\n0.671695 0.368705 0.109118 O\n0.171695 0.131295 0.890882 O\n0.426124 0.071096 0.805233 O\n0.926124 0.428904 0.194767 O\n0.573876 0.928904 0.194767 O\n0.073876 0.571096 0.805233 O\n0.541123 0.642394 0.782834 O\n0.041123 0.857606 0.217166 O\n0.458877 0.357606 0.217166 O\n0.958877 0.142394 0.782834 O\n0.212791 0.464422 0.199264 F\n0.712791 0.035578 0.800736 F\n0.787209 0.535578 0.800736 F\n0.287209 0.964422 0.199264 F\n",
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"formula_full": "Na4 Li4 Mg4 P4 O16 F4",
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{
"id": "mp-1194882",
"created_at": "2022-09-04T14:47:39.037438Z",
"structure_string": "Ba4 Mn4 P4 Cl4 O16 F4\n1.0\n8.710321 0.000000 0.000000\n0.000000 7.346113 0.000000\n0.000000 2.725395 8.640758\nBa Mn P Cl O F\n4 4 4 4 16 4\ndirect\n0.768308 0.041972 0.115416 Ba\n0.268308 0.958028 0.384584 Ba\n0.231692 0.958028 0.884584 Ba\n0.731692 0.041972 0.615416 Ba\n0.998592 0.388677 0.774002 Mn\n0.498592 0.611323 0.725998 Mn\n0.001408 0.611323 0.225998 Mn\n0.501408 0.388677 0.274002 Mn\n0.751450 0.552742 0.987909 P\n0.251450 0.447258 0.512091 P\n0.248550 0.447258 0.012091 P\n0.748550 0.552742 0.487909 P\n0.033843 0.767623 0.672463 Cl\n0.533843 0.232377 0.827537 Cl\n0.966157 0.232377 0.327537 Cl\n0.466157 0.767623 0.172463 Cl\n0.651510 0.411172 0.112044 O\n0.151510 0.588828 0.387956 O\n0.348490 0.588828 0.887956 O\n0.848490 0.411172 0.612044 O\n0.853743 0.417022 0.928781 O\n0.353743 0.582978 0.571219 O\n0.146257 0.582978 0.071219 O\n0.646257 0.417022 0.428781 O\n0.655124 0.686871 0.856070 O\n0.155124 0.313129 0.643930 O\n0.344876 0.313129 0.143930 O\n0.844876 0.686871 0.356070 O\n0.846049 0.683836 0.059313 O\n0.346049 0.316164 0.440687 O\n0.153951 0.316164 0.940687 O\n0.653951 0.683836 0.559313 O\n0.930209 0.091722 0.844240 F\n0.430209 0.908278 0.655760 F\n0.069791 0.908278 0.155760 F\n0.569791 0.091722 0.344240 F\n",
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"formula_full": "Ba4 Mn4 P4 Cl4 O16 F4",
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},
{
"id": "mp-1204228",
"created_at": "2022-09-04T14:41:59.577216Z",
"structure_string": "Na8 Li8 Co8 P8 O32 F8\n1.0\n6.352304 0.000000 0.000000\n0.000000 11.023381 0.000000\n0.000000 0.000000 11.457478\nNa Li Co P O F\n8 8 8 8 32 8\ndirect\n0.007996 0.223290 0.653384 Na\n0.492004 0.723290 0.846616 Na\n0.507996 0.776710 0.346616 Na\n0.992004 0.276710 0.153384 Na\n0.992004 0.776710 0.346616 Na\n0.507996 0.276710 0.153384 Na\n0.492004 0.223290 0.653384 Na\n0.007996 0.723290 0.846616 Na\n0.250000 0.273789 0.409655 Li\n0.250000 0.773789 0.090345 Li\n0.750000 0.726211 0.590345 Li\n0.750000 0.226211 0.909655 Li\n0.250000 0.949300 0.731807 Li\n0.250000 0.449300 0.768193 Li\n0.750000 0.050700 0.268193 Li\n0.750000 0.550700 0.231807 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.250000 0.041874 0.257428 P\n0.250000 0.541874 0.242572 P\n0.750000 0.958126 0.742572 P\n0.750000 0.458126 0.757428 P\n0.250000 0.246718 0.921550 P\n0.250000 0.746718 0.578450 P\n0.750000 0.753282 0.078450 P\n0.750000 0.253282 0.421550 P\n0.048128 0.180339 0.964502 O\n0.451872 0.680339 0.535498 O\n0.548128 0.819661 0.035498 O\n0.951872 0.319661 0.464502 O\n0.951872 0.819661 0.035498 O\n0.548128 0.319661 0.464502 O\n0.451872 0.180339 0.964502 O\n0.048128 0.680339 0.535498 O\n0.250000 0.266095 0.790026 O\n0.250000 0.766095 0.709974 O\n0.750000 0.733905 0.209974 O\n0.750000 0.233905 0.290026 O\n0.250000 0.181588 0.258286 O\n0.250000 0.681588 0.241714 O\n0.750000 0.818412 0.741714 O\n0.750000 0.318412 0.758286 O\n0.250000 0.375370 0.983892 O\n0.250000 0.875370 0.516108 O\n0.750000 0.624630 0.016108 O\n0.750000 0.124630 0.483892 O\n0.250000 0.491915 0.371192 O\n0.250000 0.991915 0.128808 O\n0.750000 0.508085 0.628808 O\n0.750000 0.008085 0.871192 O\n0.547412 0.007427 0.680065 O\n0.952588 0.507427 0.819935 O\n0.047412 0.992573 0.319935 O\n0.452588 0.492573 0.180065 O\n0.452588 0.992573 0.319935 O\n0.047412 0.492573 0.180065 O\n0.952588 0.007427 0.680065 O\n0.547412 0.507427 0.819935 O\n0.250000 0.127803 0.526819 F\n0.250000 0.627803 0.973181 F\n0.750000 0.872197 0.473181 F\n0.750000 0.372197 0.026819 F\n0.250000 0.441048 0.606043 F\n0.250000 0.941048 0.893957 F\n0.750000 0.558952 0.393957 F\n0.750000 0.058952 0.106043 F\n",
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"density": 3.358490595766199,
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"formula_full": "Na8 Li8 Co8 P8 O32 F8",
"formula_reduced": "NaLiCoPO4F",
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"energy": -466.00142338,
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},
{
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