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{
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{
"id": "mp-1201288",
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"structure_string": "Cd4 P4 H20 C2 Cl4 O22\n1.0\n5.722425 0.000000 0.000000\n2.487256 9.356722 0.000000\n1.706778 2.201959 12.221766\nCd P H C Cl O\n4 4 20 2 4 22\ndirect\n0.639093 0.068653 0.750603 Cd\n0.360907 0.931347 0.249397 Cd\n0.247528 0.596733 0.581143 Cd\n0.752472 0.403267 0.418857 Cd\n0.645964 0.740108 0.682164 P\n0.354036 0.259892 0.317836 P\n0.808759 0.396483 0.686677 P\n0.191241 0.603517 0.313323 P\n0.117241 0.198550 0.826949 H\n0.882759 0.801450 0.173051 H\n0.273986 0.150862 0.930769 H\n0.726014 0.849138 0.069231 H\n0.952470 0.909258 0.923739 H\n0.047530 0.090742 0.076261 H\n0.763029 0.044378 0.964076 H\n0.236971 0.955622 0.035924 H\n0.118763 0.052331 0.625502 H\n0.881237 0.947669 0.374498 H\n0.006610 0.917543 0.618872 H\n0.993390 0.082457 0.381128 H\n0.262990 0.248624 0.623971 H\n0.737010 0.751376 0.376029 H\n0.441584 0.169465 0.536460 H\n0.558416 0.830535 0.463540 H\n0.286808 0.730234 0.987645 H\n0.713192 0.269766 0.012355 H\n0.369352 0.832882 0.880934 H\n0.630648 0.167118 0.119066 H\n0.668534 0.550087 0.763484 C\n0.331466 0.449913 0.236516 C\n0.829424 0.526281 0.881439 Cl\n0.170576 0.473719 0.118561 Cl\n0.364858 0.532875 0.812710 Cl\n0.635142 0.467125 0.187290 Cl\n0.284106 0.169291 0.850363 O\n0.715894 0.830709 0.149637 O\n0.776827 0.960780 0.926675 O\n0.223173 0.039220 0.073325 O\n0.967279 0.020701 0.626202 O\n0.032721 0.979299 0.373798 O\n0.365158 0.150964 0.613149 O\n0.634842 0.849036 0.386851 O\n0.253859 0.830443 0.949435 O\n0.746141 0.169557 0.050565 O\n0.552234 0.842564 0.764876 O\n0.447766 0.157436 0.235124 O\n0.901180 0.748053 0.629812 O\n0.098820 0.251947 0.370188 O\n0.466677 0.756202 0.596274 O\n0.533323 0.243798 0.403726 O\n0.634342 0.419524 0.596818 O\n0.365658 0.580476 0.403182 O\n0.064355 0.411365 0.639301 O\n0.935645 0.588635 0.360699 O\n0.817693 0.255137 0.769258 O\n0.182307 0.744863 0.230742 O\n",
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"elements": [
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"H",
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"density": 2.8205111201209783,
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"volume": 654.3917266512343,
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"formula_full": "Cd4 P4 H20 C2 Cl4 O22",
"formula_reduced": "Cd2P2H10CCl2O11",
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"energy": -312.13502848,
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"updated_at": "2021-11-28T01:35:59.414000Z",
"spacegroup": 2
},
{
"id": "mp-1219357",
"created_at": "2022-09-04T14:42:57.574133Z",
"structure_string": "Sm2 Co17 N2\n1.0\n4.233271 4.718351 0.000000\n-4.233271 4.718351 0.000000\n0.000000 0.884180 6.315524\nSm Co N\n2 17 2\ndirect\n0.349920 0.349920 0.333059 Sm\n0.650080 0.650080 0.666941 Sm\n0.099360 0.099360 0.090181 Co\n0.900640 0.900640 0.909819 Co\n0.654436 0.654436 0.133675 Co\n0.652818 0.142650 0.660284 Co\n0.142650 0.652818 0.660284 Co\n0.345564 0.345564 0.866325 Co\n0.347182 0.857350 0.339716 Co\n0.857350 0.347182 0.339716 Co\n0.718420 0.281580 0.000000 Co\n0.283001 0.997243 0.716350 Co\n0.002757 0.716999 0.283650 Co\n0.716999 0.002757 0.283650 Co\n0.997243 0.283001 0.716350 Co\n0.281580 0.718420 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Sm",
"Co",
"N"
],
"chemical_system": "Co-N-Sm",
"density": 8.757702109039432,
"density_atomic": 0.08323645827944427,
"volume": 252.29329111407029,
"volume_molar": 7.234979580440897,
"formula_full": "Sm2 Co17 N2",
"formula_reduced": "Sm2Co17N2",
"formula_anonymous": "A2B2C17",
"energy": -150.06677016,
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"updated_at": "2021-11-28T01:36:00.792000Z",
"spacegroup": 12
},
{
"id": "mp-1185148",
"created_at": "2022-09-04T14:42:59.250316Z",
"structure_string": "K1 Cl3\n1.0\n-2.047328 2.047328 7.086963\n2.047328 -2.047328 7.086963\n2.047328 2.047328 -7.086963\nK Cl\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Cl\n0.250000 0.750000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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"density": 2.032776402422387,
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"volume": 118.82149403364015,
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"formula_full": "K1 Cl3",
"formula_reduced": "KCl3",
"formula_anonymous": "AB3",
"energy": -10.96515582,
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},
{
"id": "mp-1200868",
"created_at": "2022-09-04T14:42:57.591782Z",
"structure_string": "La8 P18 Rh16\n1.0\n6.582357 -9.563736 0.000000\n6.582357 9.563736 0.000000\n0.000000 0.000000 5.813449\nLa P Rh\n8 18 16\ndirect\n0.360346 0.639654 0.750000 La\n0.639654 0.360346 0.250000 La\n0.410780 0.140040 0.750000 La\n0.140040 0.410780 0.250000 La\n0.589220 0.859960 0.250000 La\n0.859960 0.589220 0.750000 La\n0.889202 0.110798 0.750000 La\n0.110798 0.889202 0.250000 La\n0.573835 0.426165 0.750000 P\n0.426165 0.573835 0.250000 P\n0.645901 0.788036 0.750000 P\n0.788036 0.645901 0.250000 P\n0.354099 0.211964 0.250000 P\n0.211964 0.354099 0.750000 P\n0.364546 0.883475 0.997941 P\n0.883475 0.364546 0.002059 P\n0.364546 0.883475 0.502059 P\n0.883475 0.364546 0.497941 P\n0.635454 0.116525 0.002059 P\n0.116525 0.635454 0.997941 P\n0.635454 0.116525 0.497941 P\n0.116525 0.635454 0.502059 P\n0.143702 0.015758 0.750000 P\n0.015758 0.143702 0.250000 P\n0.856298 0.984242 0.250000 P\n0.984242 0.856298 0.750000 P\n0.605652 0.605652 0.000000 Rh\n0.605652 0.605652 0.500000 Rh\n0.394348 0.394348 0.000000 Rh\n0.394348 0.394348 0.500000 Rh\n0.707983 0.292017 0.750000 Rh\n0.292017 0.707983 0.250000 Rh\n0.183619 0.816381 0.750000 Rh\n0.816381 0.183619 0.250000 Rh\n0.546898 0.940101 0.750000 Rh\n0.940101 0.546898 0.250000 Rh\n0.453102 0.059899 0.250000 Rh\n0.059899 0.453102 0.750000 Rh\n0.819305 0.819305 0.000000 Rh\n0.819305 0.819305 0.500000 Rh\n0.180695 0.180695 0.000000 Rh\n0.180695 0.180695 0.500000 Rh\n",
"nsites": 42,
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"elements": [
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"volume": 731.9356062947688,
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"formula_full": "La8 P18 Rh16",
"formula_reduced": "La4P9Rh8",
"formula_anonymous": "A4B8C9",
"energy": -301.12947321,
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"updated_at": "2021-11-28T01:35:59.230000Z",
"spacegroup": 63
},
{
"id": "mp-1207388",
"created_at": "2022-09-04T14:42:57.594188Z",
"structure_string": "Zr3 Ti1 O8\n1.0\n-2.549876 2.549876 5.312862\n2.549876 -2.549876 5.312862\n2.549876 2.549876 -5.312862\nZr Ti O\n3 1 8\ndirect\n0.250000 0.750000 0.500000 Zr\n0.750000 0.250000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Ti\n0.550259 0.134113 0.000000 O\n0.134113 0.550258 0.000000 O\n0.865887 0.865887 0.416146 O\n0.449742 0.449742 0.583854 O\n0.312849 0.867166 0.000000 O\n0.867166 0.312849 0.000000 O\n0.132834 0.132834 0.445683 O\n0.687151 0.687151 0.554317 O\n",
"nsites": 12,
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"elements": [
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Ti-Zr",
"density": 5.402380711012256,
"density_atomic": 0.08684695516043328,
"volume": 138.17410153104706,
"volume_molar": 6.934199073387474,
"formula_full": "Zr3 Ti1 O8",
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"formula_anonymous": "AB3C8",
"energy": -117.56412143,
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"spacegroup": 121
},
{
"id": "mp-1224718",
"created_at": "2022-09-04T14:42:57.597239Z",
"structure_string": "La6 Ta1 Ga11 O28\n1.0\n0.017379 -4.225386 -7.071135\n5.184854 -8.449150 -0.003236\n-5.196792 -8.457356 0.012588\nLa Ta Ga O\n6 1 11 28\ndirect\n0.000367 0.288872 0.293629 La\n0.000208 0.791553 0.788140 La\n0.575991 0.219594 0.224790 La\n0.581865 0.715019 0.708886 La\n0.413756 0.506508 0.505101 La\n0.428541 0.003662 0.012001 La\n0.998687 0.002365 0.000800 Ta\n0.780153 0.717553 0.258140 Ga\n0.759910 0.249456 0.750102 Ga\n0.225417 0.144018 0.610156 Ga\n0.236686 0.633491 0.123470 Ga\n0.000425 0.869636 0.376576 Ga\n0.998292 0.376002 0.870825 Ga\n0.339086 0.926881 0.398433 Ga\n0.329167 0.434609 0.902394 Ga\n0.661047 0.067296 0.602096 Ga\n0.670589 0.567261 0.095604 Ga\n0.001148 0.500746 0.502182 Ga\n0.679271 0.238432 0.422300 O\n0.678004 0.743710 0.922619 O\n0.321512 0.761104 0.581565 O\n0.322226 0.260366 0.078858 O\n0.862229 0.994391 0.227979 O\n0.854860 0.477570 0.734115 O\n0.144260 0.660884 0.409185 O\n0.138671 0.158702 0.922933 O\n0.945078 0.292651 0.556892 O\n0.921501 0.816514 0.048296 O\n0.076547 0.010951 0.776909 O\n0.054806 0.530165 0.263129 O\n0.551070 0.892806 0.228866 O\n0.536413 0.411255 0.725562 O\n0.453475 0.999924 0.668021 O\n0.460672 0.496968 0.173965 O\n0.237240 0.346083 0.556887 O\n0.230863 0.845958 0.065317 O\n0.769760 0.678731 0.462943 O\n0.763961 0.180084 0.963103 O\n0.308392 0.121308 0.408498 O\n0.304215 0.625004 0.916810 O\n0.690281 0.074170 0.776271 O\n0.691489 0.561342 0.278051 O\n0.149480 0.003398 0.301564 O\n0.143049 0.509370 0.802412 O\n0.852557 0.876141 0.581211 O\n0.856783 0.374595 0.079515 O\n",
"nsites": 46,
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"formula_full": "La6 Ta1 Ga11 O28",
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{
"id": "mp-769578",
"created_at": "2022-09-04T14:42:57.598494Z",
"structure_string": "Li8 V4 C8 S2 O32\n1.0\n0.000000 6.805669 6.838797\n6.609796 0.000000 6.838797\n6.609796 6.805669 0.000000\nLi V C S O\n8 4 8 2 32\ndirect\n0.786817 0.213183 0.213183 Li\n0.059427 0.440573 0.440573 Li\n0.786388 0.786388 0.213612 Li\n0.213612 0.213612 0.786388 Li\n0.212720 0.787280 0.212720 Li\n0.213183 0.786817 0.786817 Li\n0.787280 0.212720 0.787280 Li\n0.440573 0.059427 0.059427 Li\n0.622761 0.624386 0.627286 V\n0.627286 0.125567 0.622761 V\n0.125567 0.627286 0.624386 V\n0.624386 0.622761 0.125567 V\n0.776116 0.402849 0.407279 C\n0.413756 0.407279 0.402849 C\n0.407279 0.413756 0.776116 C\n0.402849 0.776116 0.413756 C\n0.852444 0.467019 0.834338 C\n0.846199 0.834338 0.467019 C\n0.834338 0.846199 0.852444 C\n0.467019 0.852444 0.846199 C\n0.000000 0.000000 0.000000 S\n0.250000 0.250000 0.250000 S\n0.727002 0.808924 0.465607 O\n0.771809 0.416211 0.268858 O\n0.543123 0.268858 0.416211 O\n0.465607 0.998467 0.727002 O\n0.425802 0.537155 0.263548 O\n0.065287 0.061321 0.807723 O\n0.065669 0.807723 0.061321 O\n0.781656 0.529140 0.422177 O\n0.267027 0.422177 0.529140 O\n0.422177 0.267027 0.781656 O\n0.529140 0.781656 0.267027 O\n0.061321 0.065287 0.065669 O\n0.807723 0.065669 0.065287 O\n0.995543 0.714056 0.459132 O\n0.831269 0.459132 0.714056 O\n0.263548 0.773495 0.425802 O\n0.998467 0.465607 0.808923 O\n0.268858 0.543123 0.771809 O\n0.416211 0.771809 0.543123 O\n0.442593 0.181289 0.180882 O\n0.195236 0.180882 0.181289 O\n0.732159 0.469674 0.981204 O\n0.816962 0.981204 0.469674 O\n0.469674 0.732159 0.816962 O\n0.981204 0.816962 0.732159 O\n0.181289 0.442593 0.195236 O\n0.180882 0.195236 0.442593 O\n0.808923 0.727002 0.998467 O\n0.773495 0.263548 0.537155 O\n0.714056 0.995543 0.831269 O\n0.459132 0.831269 0.995542 O\n0.537155 0.425802 0.773495 O\n",
"nsites": 54,
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"formula_full": "Li8 V4 C8 S2 O32",
"formula_reduced": "Li4V2C4SO16",
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"energy": -405.15703571,
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"spacegroup": 22
},
{
"id": "mp-1225999",
"created_at": "2022-09-04T14:42:57.604486Z",
"structure_string": "Cs1 Ba3 Ga5 Se10 Cl2\n1.0\n8.854776 0.000000 0.000000\n-0.049757 8.934952 0.000000\n-4.410721 -4.456980 7.974629\nCs Ba Ga Se Cl\n1 3 5 10 2\ndirect\n0.258472 0.645916 0.774010 Cs\n0.519418 0.121194 0.769904 Ba\n0.877736 0.751259 0.230031 Ba\n0.355688 0.477209 0.230568 Ba\n0.857275 0.264986 0.333642 Ga\n0.473930 0.069847 0.329221 Ga\n0.928453 0.146706 0.671698 Ga\n0.740395 0.528100 0.669839 Ga\n0.004063 0.000779 0.000953 Ga\n0.950242 0.280536 0.145278 Se\n0.190996 0.871688 0.154950 Se\n0.139451 0.062507 0.859176 Se\n0.720890 0.806406 0.854928 Se\n0.574324 0.069176 0.142762 Se\n0.919327 0.427354 0.858044 Se\n0.811476 0.548314 0.470517 Se\n0.650709 0.932046 0.482889 Se\n0.060726 0.159576 0.510154 Se\n0.449596 0.344044 0.515878 Se\n0.518052 0.486714 0.015296 Cl\n0.248783 0.755646 0.480261 Cl\n",
"nsites": 21,
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"elements": [
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],
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"formula_full": "Cs1 Ba3 Ga5 Se10 Cl2",
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