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{
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{
"id": "mp-1180837",
"created_at": "2022-09-04T14:44:08.906097Z",
"structure_string": "K1 C1 N1\n1.0\n3.978961 1.920438 2.181895\n1.509314 4.812149 3.341589\n1.436816 3.055269 5.020151\nK C N\n1 1 1\ndirect\n0.031873 0.002291 0.002291 K\n0.991382 0.741282 0.741282 C\n0.112744 0.257427 0.257427 N\n",
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"volume": 45.14446477981793,
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{
"id": "mp-686499",
"created_at": "2022-09-04T14:45:13.767069Z",
"structure_string": "Ba32 Sb7 Pb25 O96\n1.0\n8.670677 0.000160 0.001102\n0.001262 15.489139 7.746293\n0.002461 -0.014184 19.394129\nBa Sb Pb O\n32 7 25 96\ndirect\n0.250062 0.061859 0.125622 Ba\n0.248570 0.563414 0.123496 Ba\n0.249380 0.312410 0.624905 Ba\n0.248732 0.811469 0.626223 Ba\n0.249138 0.314548 0.124271 Ba\n0.249222 0.063036 0.624704 Ba\n0.249784 0.438735 0.374498 Ba\n0.251140 0.187732 0.375270 Ba\n0.251572 0.812771 0.125310 Ba\n0.247957 0.561459 0.625516 Ba\n0.250179 0.938007 0.375584 Ba\n0.250570 0.186599 0.876711 Ba\n0.248984 0.687995 0.375326 Ba\n0.250922 0.686977 0.875545 Ba\n0.252224 0.436625 0.874980 Ba\n0.249025 0.937214 0.875482 Ba\n0.750363 0.062447 0.125558 Ba\n0.751030 0.314065 0.124246 Ba\n0.750757 0.062862 0.625357 Ba\n0.749591 0.563825 0.124812 Ba\n0.750428 0.312980 0.624311 Ba\n0.751178 0.813409 0.124169 Ba\n0.751497 0.437829 0.375152 Ba\n0.750379 0.186777 0.875312 Ba\n0.751304 0.562091 0.625419 Ba\n0.750603 0.937147 0.375942 Ba\n0.749073 0.812425 0.625802 Ba\n0.749113 0.687045 0.875835 Ba\n0.750616 0.188428 0.373879 Ba\n0.750272 0.686777 0.375387 Ba\n0.752914 0.436692 0.876144 Ba\n0.747561 0.937747 0.875315 Ba\n0.000613 0.999445 0.000285 Sb\n0.500109 0.124869 0.250503 Sb\n0.499407 0.875249 0.749628 Sb\n0.000765 0.499909 0.000051 Sb\n0.000411 0.251503 0.500008 Sb\n0.000491 0.500046 0.500041 Sb\n-0.000020 0.748483 0.500571 Sb\n0.999123 0.874490 0.750373 Pb\n0.500616 0.625475 0.249743 Pb\n0.499829 0.374286 0.750522 Pb\n0.500525 0.249013 0.002227 Pb\n0.500007 0.373874 0.249944 Pb\n0.500749 0.876568 0.250624 Pb\n0.500150 -0.000056 0.000234 Pb\n0.498708 0.123174 0.750026 Pb\n0.500118 0.751033 0.998324 Pb\n0.500264 0.500173 0.000094 Pb\n0.500498 0.250664 0.499833 Pb\n0.499617 0.500203 0.499896 Pb\n0.500846 0.626071 0.750127 Pb\n0.499440 0.000237 0.500299 Pb\n0.500225 0.749614 0.500432 Pb\n0.000274 0.125392 0.250098 Pb\n0.000475 0.249750 0.000161 Pb\n-0.000046 0.375288 0.250002 Pb\n0.999839 0.749852 -0.000090 Pb\n0.000722 0.624714 0.250893 Pb\n0.999276 0.124218 0.750440 Pb\n0.999496 0.374997 0.748883 Pb\n0.000593 0.875186 0.250071 Pb\n0.000641 0.624490 0.750707 Pb\n0.999313 0.000199 0.500139 Pb\n0.002783 0.116459 0.001142 O\n0.999797 0.383032 0.999046 O\n0.999117 0.881455 0.001107 O\n0.000424 0.940818 0.117505 O\n0.000953 0.058033 0.882888 O\n0.999703 0.806319 0.383969 O\n0.249346 0.250886 0.000580 O\n0.249214 0.750542 0.996435 O\n0.249387 0.001231 0.499569 O\n0.231938 0.501018 0.499721 O\n0.248627 0.373127 0.249755 O\n0.247567 0.122077 0.748627 O\n0.249234 0.877156 0.250524 O\n0.249391 0.625955 0.748722 O\n0.265378 0.125467 0.251146 O\n0.247925 0.623208 0.251040 O\n0.246846 0.376663 0.748783 O\n0.264814 0.872723 0.751457 O\n0.235444 0.997878 0.000282 O\n0.235458 0.499350 0.000739 O\n0.233983 0.251002 0.501783 O\n0.233623 0.747539 0.499552 O\n0.501928 0.243048 0.248669 O\n0.500074 0.067521 0.367899 O\n0.496649 0.992520 0.749897 O\n0.501243 0.375394 0.000812 O\n0.498012 0.749651 0.252597 O\n0.497599 0.124433 0.000041 O\n0.499617 0.125834 0.499226 O\n0.499734 0.310502 0.375876 O\n0.501609 0.561191 0.376909 O\n0.499167 0.311399 0.876358 O\n0.500799 0.181635 0.132878 O\n0.499817 0.375557 0.499113 O\n0.499428 0.625258 0.998894 O\n0.500378 0.500341 0.749429 O\n0.503459 0.875895 0.999363 O\n0.504375 0.814538 0.376622 O\n0.496147 0.059531 0.875943 O\n0.501505 0.499353 0.250989 O\n0.499664 0.248634 0.750739 O\n0.499906 0.689573 0.124137 O\n0.500957 0.625653 0.498772 O\n0.498304 0.874844 0.501028 O\n0.497039 0.006909 0.251491 O\n0.502977 0.816319 0.867199 O\n0.496050 0.437167 0.622828 O\n0.500671 0.939052 0.124587 O\n0.499562 0.564157 0.875921 O\n0.500792 0.758306 0.748632 O\n0.498085 0.935387 0.632321 O\n0.499125 0.437876 0.124221 O\n0.502126 0.188013 0.623892 O\n0.502778 0.688711 0.624156 O\n0.765661 0.000884 0.999241 O\n0.765968 0.500033 0.000443 O\n0.766958 0.253537 0.499797 O\n0.766827 0.747065 0.500757 O\n0.734603 0.122445 0.250753 O\n0.752036 0.376551 0.746305 O\n0.753485 0.625638 0.251637 O\n0.734156 0.875973 0.748640 O\n0.751121 0.371984 0.250979 O\n0.750305 0.121633 0.751279 O\n0.752220 0.876606 0.248792 O\n0.752056 0.627196 0.750983 O\n0.751409 0.250167 0.001925 O\n0.750800 0.748754 0.999449 O\n0.768914 0.499636 0.499779 O\n0.749125 0.998225 0.500394 O\n0.000751 0.189038 0.125047 O\n0.998509 0.062439 0.375532 O\n0.998516 0.134376 0.498316 O\n0.996089 0.249565 0.251240 O\n0.001794 0.440061 0.117510 O\n0.002897 0.312041 0.383771 O\n0.996650 0.498195 0.252348 O\n0.002006 0.375579 0.500337 O\n0.001386 0.616825 0.000433 O\n-0.000023 0.686381 0.123563 O\n0.001047 0.558127 0.384514 O\n0.999354 0.623678 0.501074 O\n0.004714 0.749792 0.252122 O\n0.996994 0.999349 0.749661 O\n0.998350 0.192188 0.616534 O\n0.000641 0.249928 0.747491 O\n0.000278 0.441444 0.615425 O\n0.996148 0.309969 0.876245 O\n0.997534 0.501402 0.747807 O\n0.001429 0.688921 0.616889 O\n0.002413 0.558537 0.882819 O\n0.001135 0.000085 0.250819 O\n0.003008 0.751125 0.747874 O\n0.000243 0.866251 0.500991 O\n0.996453 0.810453 0.875321 O\n0.999900 0.938552 0.624678 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ba",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-Sb",
"density": 7.623771853348644,
"density_atomic": 0.061405971453273554,
"volume": 2605.6097837610287,
"volume_molar": 9.807093052151298,
"formula_full": "Ba32 Sb7 Pb25 O96",
"formula_reduced": "Ba32Sb7Pb25O96",
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"energy": -1014.0917018,
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"total_magnetization": 3.7e-06,
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"updated_at": "2021-11-28T01:36:52.322000Z",
"spacegroup": 65
},
{
"id": "mp-1028322",
"created_at": "2022-09-04T14:46:03.218967Z",
"structure_string": "Mg14 Al1 C1\n1.0\n6.315533 -0.117804 0.000000\n-3.259787 5.646117 0.000000\n0.000000 0.000000 9.705828\nMg Al C\n14 1 1\ndirect\n0.175927 0.337963 0.625000 Mg\n0.174226 0.837113 0.625000 Mg\n0.736706 0.376150 0.125000 Mg\n0.662949 0.335804 0.625000 Mg\n0.736706 0.860555 0.125000 Mg\n0.662949 0.827144 0.625000 Mg\n0.320251 0.144902 0.340331 Mg\n0.320251 0.144902 0.909669 Mg\n0.320251 0.675350 0.340331 Mg\n0.320251 0.675350 0.909669 Mg\n0.833463 0.166732 0.375522 Mg\n0.833463 0.166732 0.874478 Mg\n0.843131 0.671566 0.365939 Mg\n0.843131 0.671566 0.884061 Mg\n0.176465 0.338232 0.125000 Al\n0.039877 0.769938 0.125000 C\n",
"nsites": 16,
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"elements": [
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"Al",
"C"
],
"chemical_system": "Al-C-Mg",
"density": 1.8394952192359066,
"density_atomic": 0.04673367612786707,
"volume": 342.3655343573384,
"volume_molar": 12.886083995453175,
"formula_full": "Mg14 Al1 C1",
"formula_reduced": "Mg14AlC",
"formula_anonymous": "ABC14",
"energy": -31.41775077,
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"updated_at": "2021-11-28T01:37:16.393000Z",
"spacegroup": 38
},
{
"id": "mp-8937",
"created_at": "2022-09-04T14:41:15.841749Z",
"structure_string": "Cr1 Si2\n1.0\n-1.541466 1.541466 3.767757\n1.541466 -1.541466 3.767757\n1.541466 1.541466 -3.767757\nCr Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.662965 0.662965 0.000000 Si\n0.337035 0.337035 0.000000 Si\n",
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"formula_full": "Cr1 Si2",
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"updated_at": "2021-11-28T01:35:17.434000Z",
"spacegroup": 139
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{
"id": "mp-772625",
"created_at": "2022-09-04T14:41:12.446021Z",
"structure_string": "Na4 Sn2 B2 As2 O14\n1.0\n6.947380 0.000000 0.000000\n0.000000 5.525066 0.000000\n0.000000 0.467101 9.503988\nNa Sn B As O\n4 2 2 2 14\ndirect\n0.483350 0.764973 0.822228 Na\n0.016650 0.764973 0.822228 Na\n0.516650 0.235027 0.177772 Na\n0.983350 0.235027 0.177772 Na\n0.250000 0.224360 0.662102 Sn\n0.750000 0.775640 0.337898 Sn\n0.250000 0.277525 0.926516 B\n0.750000 0.722475 0.073484 B\n0.750000 0.271723 0.568162 As\n0.250000 0.728277 0.431838 As\n0.750000 0.689970 0.937108 O\n0.250000 0.050240 0.860299 O\n0.250000 0.470254 0.817416 O\n0.944885 0.191428 0.670138 O\n0.555115 0.191428 0.670138 O\n0.250000 0.865279 0.591268 O\n0.750000 0.585306 0.532021 O\n0.250000 0.414694 0.467979 O\n0.750000 0.134721 0.408732 O\n0.444885 0.808572 0.329862 O\n0.055115 0.808572 0.329862 O\n0.750000 0.529746 0.182584 O\n0.750000 0.949760 0.139701 O\n0.250000 0.310030 0.062892 O\n",
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],
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"density": 3.299319510592365,
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"volume": 364.80804207257194,
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"formula_full": "Na4 Sn2 B2 As2 O14",
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{
"id": "mp-1017514",
"created_at": "2022-09-04T14:40:25.173746Z",
"structure_string": "Mg1 Si1 N2\n1.0\n4.965017 -1.425763 0.000000\n4.965017 1.425763 0.000000\n4.555593 0.000000 2.435317\nMg Si N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Si\n0.763337 0.763337 0.763337 N\n0.236663 0.236663 0.236663 N\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Mg1 Si1 N2",
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"spacegroup": 166
},
{
"id": "mp-33338",
"created_at": "2022-09-04T14:41:56.268966Z",
"structure_string": "Li4 Ga12 Te20\n1.0\n7.340660 -7.345760 0.000000\n7.340660 7.345760 0.000000\n-0.010204 0.000000 10.384863\nLi Ga Te\n4 12 20\ndirect\n0.267100 0.735025 0.996079 Li\n0.445596 0.445596 0.445596 Li\n0.996079 0.267100 0.735025 Li\n0.735025 0.996079 0.267100 Li\n0.570308 0.872852 0.841524 Ga\n0.872852 0.841524 0.570308 Ga\n0.249831 0.832770 0.662705 Ga\n0.166702 0.751891 0.340342 Ga\n0.832770 0.662705 0.249831 Ga\n0.841524 0.570308 0.872852 Ga\n0.124620 0.428260 0.157678 Ga\n0.751891 0.340342 0.166702 Ga\n0.662705 0.249831 0.832770 Ga\n0.340342 0.166702 0.751891 Ga\n0.428260 0.157678 0.124620 Ga\n0.157678 0.124620 0.428260 Ga\n0.166238 0.002068 0.831775 Te\n0.328590 0.932303 0.433714 Te\n0.500185 0.915682 0.084721 Te\n0.002068 0.831775 0.166238 Te\n0.827676 0.827676 0.827676 Te\n0.679584 0.759870 0.425623 Te\n0.425623 0.679584 0.759870 Te\n0.067808 0.672541 0.567631 Te\n0.319486 0.575084 0.238060 Te\n0.672541 0.567631 0.067808 Te\n0.084721 0.500185 0.915682 Te\n0.932303 0.433714 0.328590 Te\n0.759870 0.425623 0.679584 Te\n0.433714 0.328590 0.932303 Te\n0.238060 0.319486 0.575084 Te\n0.575084 0.238060 0.319486 Te\n0.171941 0.171941 0.171941 Te\n0.831775 0.166238 0.002068 Te\n0.915682 0.084721 0.500185 Te\n0.567631 0.067808 0.672541 Te\n",
"nsites": 36,
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],
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{
"id": "mp-1080812",
"created_at": "2022-09-04T14:40:58.059339Z",
"structure_string": "Tm1 Sb1 Pb2 O6\n1.0\n5.072575 -2.953230 0.000000\n5.072575 2.953230 0.000000\n3.353218 0.000000 4.817521\nTm Sb Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Sb\n0.250358 0.250358 0.250358 Pb\n0.749642 0.749642 0.749642 Pb\n0.673808 0.801503 0.265281 O\n0.265281 0.673808 0.801503 O\n0.801503 0.265281 0.673808 O\n0.326192 0.198497 0.734719 O\n0.734719 0.326192 0.198497 O\n0.198497 0.734719 0.326192 O\n",
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"Pb",
"O"
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"volume_molar": 8.69221105738855,
"formula_full": "Tm1 Sb1 Pb2 O6",
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"formula_anonymous": "ABC2D6",
"energy": -68.90610531,
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