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{
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{
"id": "mp-1212647",
"created_at": "2022-09-04T14:41:57.649738Z",
"structure_string": "La8 Mg4 Si16\n1.0\n6.168077 0.000000 0.000000\n0.000000 6.168077 0.000000\n-3.084039 -3.084039 17.117925\nLa Mg Si\n8 4 16\ndirect\n0.800221 0.054515 0.600443 La\n0.800221 0.545928 0.600443 La\n0.795928 0.550221 0.100443 La\n0.449760 0.204109 0.899520 La\n0.449760 0.695411 0.899520 La\n0.304515 0.550221 0.100443 La\n0.454109 0.199760 0.399520 La\n0.945411 0.199760 0.399520 La\n0.125014 0.375263 0.250028 Mg\n0.125014 0.874765 0.250028 Mg\n0.124765 0.875014 0.750028 Mg\n0.625263 0.875014 0.750028 Mg\n0.263792 0.499239 0.527583 Si\n0.263792 0.028344 0.527583 Si\n0.278344 0.013792 0.027583 Si\n0.986257 0.722339 0.972514 Si\n0.986257 0.250176 0.972514 Si\n0.749239 0.013792 0.027583 Si\n0.972339 0.736257 0.472515 Si\n0.500176 0.736257 0.472515 Si\n0.333011 0.526950 0.666021 Si\n0.333011 0.139072 0.666021 Si\n0.389072 0.083011 0.166021 Si\n0.917065 0.611028 0.834130 Si\n0.917065 0.223102 0.834130 Si\n0.776950 0.083011 0.166021 Si\n0.861028 0.667065 0.334130 Si\n0.473102 0.667065 0.334130 Si\n",
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"elements": [
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],
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"density": 4.227064360113927,
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"volume": 651.2544330543478,
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"formula_full": "La8 Mg4 Si16",
"formula_reduced": "La2MgSi4",
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"spacegroup": 141
},
{
"id": "mp-1213856",
"created_at": "2022-09-04T14:41:57.654066Z",
"structure_string": "Co4 Se4 O20\n1.0\n8.477453 0.000000 0.000000\n0.000000 6.778144 0.000000\n0.000000 5.821166 6.940692\nCo Se O\n4 4 20\ndirect\n0.846898 0.816140 0.027243 Co\n0.153102 0.183860 0.972757 Co\n0.346898 0.183860 0.472757 Co\n0.653102 0.816140 0.527243 Co\n0.371522 0.774886 0.318447 Se\n0.628478 0.225114 0.681553 Se\n0.871522 0.225114 0.181553 Se\n0.128478 0.774886 0.818447 Se\n0.817043 0.539609 0.001256 O\n0.182957 0.460391 0.998744 O\n0.317043 0.460391 0.498744 O\n0.682957 0.539609 0.501256 O\n0.425372 0.846482 0.468647 O\n0.574628 0.153518 0.531353 O\n0.925372 0.153518 0.031353 O\n0.074628 0.846482 0.968647 O\n0.186025 0.923081 0.242237 O\n0.813975 0.076919 0.757763 O\n0.686025 0.076919 0.257763 O\n0.313975 0.923081 0.742237 O\n0.903649 0.608266 0.262389 O\n0.096351 0.391734 0.737611 O\n0.403649 0.391734 0.237611 O\n0.596351 0.608266 0.762389 O\n0.662470 0.827230 0.085846 O\n0.337530 0.172770 0.914154 O\n0.162470 0.172770 0.414154 O\n0.837530 0.827230 0.585846 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"chemical_system": "Co-O-Se",
"density": 3.628840016328674,
"density_atomic": 0.07020678359107818,
"volume": 398.8218597662437,
"volume_molar": 8.577719205990357,
"formula_full": "Co4 Se4 O20",
"formula_reduced": "CoSeO5",
"formula_anonymous": "ABC5",
"energy": -161.49756632,
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"band_gap": 0.4349,
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"updated_at": "2021-11-28T01:35:32.821000Z",
"spacegroup": 14
},
{
"id": "mp-1237483",
"created_at": "2022-09-04T14:41:57.661335Z",
"structure_string": "Mg8 Si6\n1.0\n4.582706 -1.742169 6.194235\n0.975220 8.734041 -10.255956\n-0.073320 -1.257477 14.873546\nMg Si\n8 6\ndirect\n0.259518 0.616299 0.207230 Mg\n0.642037 0.097318 0.920530 Mg\n0.642038 0.597316 0.420529 Mg\n0.036560 0.509784 0.650883 Mg\n0.419064 0.490832 0.864190 Mg\n0.419064 0.990832 0.364190 Mg\n0.259518 0.116299 0.707230 Mg\n0.036561 0.009783 0.150882 Mg\n0.339395 0.303633 0.285659 Si\n0.936372 0.370364 0.065041 Si\n0.339397 0.803633 0.785658 Si\n0.742134 0.236725 0.506415 Si\n0.742134 0.736726 0.006415 Si\n0.936372 0.870364 0.565041 Si\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 1.082915521510974,
"density_atomic": 0.02515493076396725,
"volume": 556.5509255964266,
"volume_molar": 23.940200100356915,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -37.68835268,
"energy_per_atom": -2.6920251914285713,
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"total_magnetization": 1.82e-05,
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"updated_at": "2021-11-28T01:35:30.004000Z",
"spacegroup": 12
},
{
"id": "mp-31213",
"created_at": "2022-09-04T14:41:57.663524Z",
"structure_string": "Sr4 Ti3 O10\n1.0\n-1.971506 1.971506 14.198367\n1.971506 -1.971506 14.198367\n1.971506 1.971506 -14.198367\nSr Ti O\n4 3 10\ndirect\n0.568332 0.568332 0.000000 Sr\n0.431668 0.431668 0.000000 Sr\n0.297738 0.297738 0.000000 Sr\n0.702262 0.702262 0.000000 Sr\n0.000000 0.000000 0.000000 Ti\n0.859846 0.859846 0.000000 Ti\n0.140154 0.140154 0.000000 Ti\n0.638887 0.138887 0.500000 O\n0.790666 0.790666 0.000000 O\n0.209334 0.209334 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.069410 0.069410 0.000000 O\n0.930590 0.930590 0.000000 O\n0.138887 0.638887 0.500000 O\n0.861113 0.361113 0.500000 O\n0.361113 0.861113 0.500000 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 4.920192018224692,
"density_atomic": 0.07701127721953764,
"volume": 220.74689076429348,
"volume_molar": 7.8198167559701135,
"formula_full": "Sr4 Ti3 O10",
"formula_reduced": "Sr4Ti3O10",
"formula_anonymous": "A3B4C10",
"energy": -139.58313067,
"energy_per_atom": -8.210772392352942,
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"total_magnetization": 4.22e-05,
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"updated_at": "2021-11-28T01:35:26.847000Z",
"spacegroup": 139
},
{
"id": "mp-677337",
"created_at": "2022-09-04T14:41:57.664010Z",
"structure_string": "H24 C8 S6 N12 Cl8\n1.0\n10.078961 0.000000 0.000000\n-1.440393 10.073387 0.000000\n-1.674323 -1.332991 10.105053\nH C S N Cl\n24 8 6 12 8\ndirect\n0.352679 0.040382 0.835476 H\n0.958616 0.161221 0.623654 H\n0.612239 0.192849 0.692794 H\n0.360120 0.055826 0.611049 H\n0.914901 0.355967 0.899475 H\n0.638925 0.106988 0.089926 H\n0.103639 0.086667 0.636870 H\n0.949354 0.388856 0.636447 H\n0.313870 0.378998 0.814970 H\n0.812143 0.312620 0.383040 H\n0.843349 0.358924 0.040029 H\n0.381511 0.650494 0.945141 H\n0.618996 0.347402 0.056344 H\n0.158807 0.631975 0.961376 H\n0.199353 0.682742 0.618448 H\n0.687417 0.616630 0.192822 H\n0.054047 0.592024 0.360855 H\n0.896909 0.906528 0.360017 H\n0.361862 0.893589 0.905205 H\n0.085526 0.637415 0.104463 H\n0.642337 0.943079 0.384857 H\n0.387969 0.812472 0.307828 H\n0.044262 0.839404 0.357267 H\n0.627449 0.961680 0.165755 H\n0.720322 0.139262 0.287637 C\n0.711997 0.283082 0.862673 C\n0.248889 0.203725 0.209576 C\n0.139686 0.280575 0.723635 C\n0.863948 0.710634 0.283571 C\n0.752499 0.751651 0.750760 C\n0.287255 0.719790 0.138442 C\n0.282438 0.861872 0.709038 C\n0.723371 0.060547 0.436185 S\n0.563453 0.273063 0.938454 S\n0.939938 0.564111 0.264592 S\n0.068842 0.432938 0.720353 S\n0.437460 0.724898 0.062862 S\n0.274269 0.941158 0.560319 S\n0.708556 0.232229 0.742146 N\n0.659674 0.061137 0.172332 N\n0.829043 0.352265 0.939866 N\n0.773611 0.261981 0.290278 N\n0.057487 0.165250 0.664693 N\n0.263469 0.283690 0.781158 N\n0.737937 0.710239 0.233208 N\n0.942475 0.823077 0.356942 N\n0.229754 0.740451 0.709848 N\n0.169703 0.652394 0.061100 N\n0.355023 0.940396 0.821984 N\n0.291629 0.774518 0.257454 N\n0.257596 0.070393 0.086684 Cl\n0.096501 0.165961 0.272827 Cl\n0.393639 0.225434 0.339269 Cl\n0.205446 0.481419 0.494063 Cl\n0.247376 0.355031 0.137681 Cl\n0.758297 0.637263 0.856711 Cl\n0.856348 0.756558 0.639060 Cl\n0.641288 0.859374 0.756093 Cl\n",
"nsites": 58,
"nelements": 5,
"elements": [
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"C",
"S",
"N",
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],
"chemical_system": "C-Cl-H-N-S",
"density": 1.2371523081368565,
"density_atomic": 0.056532489940030545,
"volume": 1025.958702005275,
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"formula_full": "H24 C8 S6 N12 Cl8",
"formula_reduced": "H12C4S3(N3Cl2)2",
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"energy": -310.36658219,
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"spacegroup": 1
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{
"id": "mp-1009005",
"created_at": "2022-09-04T14:41:57.667676Z",
"structure_string": "Ir1 N1\n1.0\n2.756920 0.000000 0.000000\n0.000000 2.756920 0.000000\n0.000000 0.000000 2.756920\nIr N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 N\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:41:57.679741Z",
"structure_string": "Sm2 S2 F2\n1.0\n3.890395 0.000000 0.000000\n0.000000 3.890395 0.000000\n0.000000 0.000000 6.944802\nSm S F\n2 2 2\ndirect\n0.000000 0.500000 0.770718 Sm\n0.500000 0.000000 0.229282 Sm\n0.500000 0.000000 0.645260 S\n0.000000 0.500000 0.354740 S\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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{
"id": "mp-766402",
"created_at": "2022-09-04T14:41:57.676658Z",
"structure_string": "Li8 V4 Si12 O32\n1.0\n8.050096 0.000000 0.000000\n0.000000 8.050096 0.000000\n0.000000 0.000000 8.050096\nLi V Si O\n8 4 12 32\ndirect\n0.008795 0.008795 0.008795 Li\n0.241205 0.241205 0.241205 Li\n0.258795 0.758795 0.741205 Li\n0.491205 0.991205 0.508795 Li\n0.508795 0.491205 0.991205 Li\n0.741205 0.258795 0.758795 Li\n0.758795 0.741205 0.258795 Li\n0.991205 0.508795 0.491205 Li\n0.125000 0.875000 0.375000 V\n0.375000 0.125000 0.875000 V\n0.625000 0.625000 0.625000 V\n0.875000 0.375000 0.125000 V\n0.110109 0.139891 0.625000 Si\n0.125000 0.389891 0.860109 Si\n0.139891 0.625000 0.110109 Si\n0.360109 0.375000 0.610109 Si\n0.375000 0.610109 0.360109 Si\n0.389891 0.860109 0.125000 Si\n0.610109 0.360109 0.375000 Si\n0.625000 0.110109 0.139891 Si\n0.639891 0.875000 0.889891 Si\n0.860109 0.125000 0.389891 Si\n0.875000 0.889891 0.639891 Si\n0.889891 0.639891 0.875000 Si\n0.080157 0.138006 0.401587 O\n0.098413 0.919843 0.638006 O\n0.120905 0.620905 0.879095 O\n0.111994 0.169843 0.848413 O\n0.138006 0.401587 0.080157 O\n0.129095 0.370905 0.629095 O\n0.151587 0.611994 0.330157 O\n0.169843 0.848413 0.111994 O\n0.330157 0.151587 0.611994 O\n0.348413 0.388006 0.830157 O\n0.370905 0.629095 0.129095 O\n0.361994 0.598413 0.580157 O\n0.388006 0.830157 0.348413 O\n0.379095 0.379095 0.379095 O\n0.401587 0.080157 0.138006 O\n0.419843 0.861994 0.901587 O\n0.580157 0.361994 0.598413 O\n0.598413 0.580157 0.361994 O\n0.620905 0.879095 0.120905 O\n0.611994 0.330157 0.151587 O\n0.638006 0.098413 0.919843 O\n0.629095 0.129095 0.370905 O\n0.651587 0.888006 0.669843 O\n0.669843 0.651587 0.888006 O\n0.830157 0.348413 0.388006 O\n0.848413 0.111994 0.169843 O\n0.870905 0.870905 0.870905 O\n0.861994 0.901587 0.419843 O\n0.888006 0.669843 0.651587 O\n0.879095 0.120905 0.620905 O\n0.901587 0.419843 0.861994 O\n0.919843 0.638006 0.098413 O\n",
"nsites": 56,
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"formula_full": "Li8 V4 Si12 O32",
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"energy": -435.03929529,
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{
"id": "mp-1226911",
"created_at": "2022-09-04T14:41:57.693032Z",
"structure_string": "Ce4 Sm1 O10\n1.0\n-4.335490 4.335490 2.737114\n4.335490 -4.335490 2.737114\n4.335490 4.335490 -2.737114\nCe Sm O\n4 1 10\ndirect\n0.399418 0.799098 0.198516 Ce\n0.799098 0.600582 0.399680 Ce\n0.200902 0.399418 0.600320 Ce\n0.600582 0.200902 0.801484 Ce\n0.000000 0.000000 0.000000 Sm\n0.250000 0.750000 0.500000 O\n0.644113 0.542223 0.694986 O\n0.050872 0.355887 0.898110 O\n0.457777 0.152763 0.101890 O\n0.847237 0.949128 0.305014 O\n0.355887 0.457777 0.305014 O\n0.750000 0.250000 0.500000 O\n0.152763 0.050872 0.694986 O\n0.542223 0.847237 0.898110 O\n0.949128 0.644113 0.101890 O\n",
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"elements": [
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"formula_full": "Ce4 Sm1 O10",
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{
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"formula_full": "Te2 Mo1 W3 Se2 S4",
"formula_reduced": "Te2MoW3(SeS2)2",
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{
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{
"id": "mp-1204180",
"created_at": "2022-09-04T14:41:57.796163Z",
"structure_string": "Mg2 Re6 S8 O22\n1.0\n8.425284 0.000000 0.000000\n2.058708 8.356127 0.000000\n1.071495 4.155023 10.795839\nMg Re S O\n2 6 8 22\ndirect\n0.170215 0.304967 0.641523 Mg\n0.829785 0.695033 0.358477 Mg\n0.391957 0.352820 0.882928 Re\n0.608043 0.647180 0.117072 Re\n0.214991 0.646934 0.030488 Re\n0.785009 0.353066 0.969512 Re\n0.517355 0.743609 0.800622 Re\n0.482645 0.256391 0.199378 Re\n0.266970 0.649410 0.824207 S\n0.733030 0.350590 0.175793 S\n0.401063 0.833237 0.967528 S\n0.598937 0.166763 0.032472 S\n0.751885 0.652015 0.928808 S\n0.248115 0.347985 0.071192 S\n0.621602 0.466627 0.787098 S\n0.378398 0.533373 0.212902 S\n0.315252 0.266320 0.792529 O\n0.684748 0.733680 0.207471 O\n0.019095 0.746210 0.050296 O\n0.980905 0.253790 0.949704 O\n0.531510 0.908588 0.665833 O\n0.468490 0.091412 0.334167 O\n0.332702 0.459629 0.534836 O\n0.667298 0.540371 0.465164 O\n0.441940 0.341303 0.511378 O\n0.558060 0.658697 0.488622 O\n0.046968 0.350379 0.437513 O\n0.953032 0.649621 0.562487 O\n0.144548 0.064116 0.693283 O\n0.855452 0.935884 0.306717 O\n0.969642 0.474509 0.652084 O\n0.030358 0.525491 0.347916 O\n0.951313 0.264021 0.420829 O\n0.048687 0.735979 0.579171 O\n0.988152 0.066185 0.760188 O\n0.011848 0.933815 0.239812 O\n0.113535 0.993575 0.277587 O\n0.886465 0.006425 0.722413 O\n",
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"formula_full": "Mg2 Re6 S8 O22",
"formula_reduced": "MgRe3S4O11",
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}
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}