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{
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{
"id": "mp-1079782",
"created_at": "2022-09-04T14:46:41.675093Z",
"structure_string": "Cu1 N6 Cl2\n1.0\n-2.970762 2.970762 3.390884\n2.970762 -2.970762 3.390884\n2.970762 2.970762 -3.390884\nCu N Cl\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.776270 0.223730 0.000000 N\n0.776270 0.776270 0.552539 N\n0.223730 0.223730 0.447461 N\n0.223730 0.776270 0.000000 N\n0.715111 0.715111 0.000000 N\n0.284889 0.284889 0.000000 N\n0.250000 0.750000 0.500000 Cl\n0.750000 0.250000 0.500000 Cl\n",
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{
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},
{
"id": "mp-862878",
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"structure_string": "Pm1 Ag3\n1.0\n0.000000 3.531734 3.531734\n3.531734 0.000000 3.531734\n3.531734 3.531734 0.000000\nPm Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Ag\n",
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"density": 8.832053482966074,
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"formula_full": "Pm1 Ag3",
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"updated_at": "2021-11-28T01:37:46.117000Z",
"spacegroup": 225
},
{
"id": "mp-1234061",
"created_at": "2022-09-04T14:46:41.719026Z",
"structure_string": "Mg1 Nb2 Te4 Cl10 O1\n1.0\n6.706671 0.026426 0.465579\n2.385587 8.465170 1.554132\n-0.164322 0.017475 9.800207\nMg Nb Te Cl O\n1 2 4 10 1\ndirect\n0.219717 0.054955 0.421273 Mg\n0.536271 0.639778 0.637437 Nb\n0.484781 0.380373 0.372026 Nb\n0.194973 0.891362 0.137373 Te\n0.087002 0.185915 0.973996 Te\n0.888336 0.809938 0.010575 Te\n0.808833 0.093679 0.834171 Te\n0.408386 0.165435 0.231941 Cl\n0.355144 0.505446 0.801159 Cl\n0.838264 0.184005 0.420363 Cl\n0.145459 0.534871 0.301695 Cl\n0.626331 0.487463 0.169959 Cl\n0.343494 0.209267 0.561478 Cl\n0.867813 0.474970 0.707678 Cl\n0.645951 0.806508 0.449166 Cl\n0.172470 0.823000 0.562786 Cl\n0.546722 0.821823 0.794450 Cl\n0.515238 0.502641 0.498188 O\n",
"nsites": 18,
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"elements": [
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"Te",
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],
"chemical_system": "Cl-Mg-Nb-O-Te",
"density": 3.2570447389444706,
"density_atomic": 0.032359634569210434,
"volume": 556.2485559440356,
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"formula_full": "Mg1 Nb2 Te4 Cl10 O1",
"formula_reduced": "MgNb2Te4Cl10O",
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"spacegroup": 1
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{
"id": "mp-1103537",
"created_at": "2022-09-04T14:46:42.237540Z",
"structure_string": "Y4 Fe2 C8\n1.0\n0.000000 0.000000 5.043798\n3.744054 4.844095 2.521899\n-3.744054 4.844095 2.521899\nY Fe C\n4 2 8\ndirect\n0.145641 0.196857 0.511862 Y\n0.854359 0.803143 0.488138 Y\n0.645641 0.511862 0.196857 Y\n0.354359 0.488138 0.803143 Y\n0.750000 0.000000 0.000000 Fe\n0.250000 0.000000 0.000000 Fe\n0.371791 0.791510 0.464908 C\n0.628209 0.208490 0.535092 C\n0.871791 0.464908 0.791510 C\n0.128209 0.535092 0.208490 C\n0.423047 0.911550 0.242356 C\n0.576953 0.088450 0.757644 C\n0.923047 0.242356 0.911550 C\n0.076953 0.757644 0.088450 C\n",
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"elements": [
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],
"chemical_system": "C-Fe-Y",
"density": 5.113552661904217,
"density_atomic": 0.07652187436261432,
"volume": 182.95422213076196,
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"formula_full": "Y4 Fe2 C8",
"formula_reduced": "Y2FeC4",
"formula_anonymous": "AB2C4",
"energy": -120.62968499,
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"updated_at": "2021-11-28T01:37:50.420000Z",
"spacegroup": 72
},
{
"id": "mp-29715",
"created_at": "2022-09-04T14:46:41.494144Z",
"structure_string": "Te2 W2 Br18\n1.0\n12.171273 0.000000 0.000000\n0.000000 7.112906 0.000000\n0.000000 2.409925 10.102377\nTe W Br\n2 2 18\ndirect\n0.250000 0.756993 0.468560 Te\n0.750000 0.243007 0.531440 Te\n0.250000 0.644545 0.853641 W\n0.750000 0.355455 0.146359 W\n0.606826 0.452528 0.305501 Br\n0.106826 0.547472 0.694499 Br\n0.393174 0.547472 0.694499 Br\n0.893174 0.452528 0.305501 Br\n0.750000 0.684989 0.011279 Br\n0.250000 0.315011 0.988721 Br\n0.750000 0.518970 0.651116 Br\n0.250000 0.481030 0.348884 Br\n0.750000 0.021469 0.315283 Br\n0.250000 0.978531 0.684717 Br\n0.898856 0.245308 0.025453 Br\n0.398856 0.754692 0.974547 Br\n0.101144 0.754692 0.974547 Br\n0.601144 0.245308 0.025453 Br\n0.906359 0.050532 0.664313 Br\n0.406359 0.949468 0.335687 Br\n0.093641 0.949468 0.335687 Br\n0.593641 0.050532 0.664313 Br\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Br-Te-W",
"density": 3.9133840719418536,
"density_atomic": 0.025154520104341698,
"volume": 874.594303876335,
"volume_molar": 23.940590935625018,
"formula_full": "Te2 W2 Br18",
"formula_reduced": "TeWBr9",
"formula_anonymous": "ABC9",
"energy": -80.69718907,
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"updated_at": "2021-11-28T01:37:48.248000Z",
"spacegroup": 11
},
{
"id": "mp-1188624",
"created_at": "2022-09-04T14:46:41.547354Z",
"structure_string": "Tb12 Ga2 Co4\n1.0\n-4.650714 4.823903 4.946228\n4.650714 -4.823903 4.946228\n4.650714 4.823903 -4.946228\nTb Ga Co\n12 2 4\ndirect\n0.037836 0.736149 0.301687 Tb\n0.962164 0.263851 0.698313 Tb\n0.565537 0.263851 0.301687 Tb\n0.434463 0.736149 0.698313 Tb\n0.674264 0.863377 0.189113 Tb\n0.325736 0.514849 0.189113 Tb\n0.325736 0.136623 0.810887 Tb\n0.674264 0.485151 0.810887 Tb\n0.180790 0.218000 0.398790 Tb\n0.819210 0.218000 0.037210 Tb\n0.180790 0.782000 0.962790 Tb\n0.819210 0.782000 0.601210 Tb\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.659174 0.500000 0.159174 Co\n0.340826 0.500000 0.840826 Co\n0.885934 0.885934 0.000000 Co\n0.114066 0.114066 0.000000 Co\n",
"nsites": 18,
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"elements": [
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],
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"density": 8.538198882934447,
"density_atomic": 0.04055273809640165,
"volume": 443.8664525490373,
"volume_molar": 14.850145866067574,
"formula_full": "Tb12 Ga2 Co4",
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"formula_anonymous": "AB2C6",
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"spacegroup": 71
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{
"id": "mp-1245976",
"created_at": "2022-09-04T14:46:41.558493Z",
"structure_string": "Fe6 Si2 N8\n1.0\n6.228282 0.000000 0.000000\n0.000000 4.767385 0.000000\n0.000000 0.000000 5.974659\nFe Si N\n6 2 8\ndirect\n0.759765 0.658927 0.287800 Fe\n0.240235 0.658927 0.287800 Fe\n0.740235 0.341073 0.787800 Fe\n0.259765 0.341073 0.787800 Fe\n0.500000 0.819092 0.001153 Fe\n0.000000 0.180908 0.501153 Fe\n0.000000 0.855152 0.985100 Si\n0.500000 0.144848 0.485100 Si\n0.730316 0.349975 0.464163 N\n0.269684 0.349975 0.464163 N\n0.769684 0.650025 0.964163 N\n0.230316 0.650025 0.964163 N\n0.500000 0.852670 0.316967 N\n0.000000 0.147330 0.816967 N\n0.500000 0.089808 0.777852 N\n0.000000 0.910192 0.277852 N\n",
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"formula_full": "Fe6 Si2 N8",
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{
"id": "mp-1184238",
"created_at": "2022-09-04T14:46:41.560084Z",
"structure_string": "Er1 Mg1 Tl2\n1.0\n0.000000 3.724577 3.724577\n3.724577 0.000000 3.724577\n3.724577 3.724577 0.000000\nEr Mg Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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{
"id": "mp-28884",
"created_at": "2022-09-04T14:46:32.993651Z",
"structure_string": "Cs1 Fe2 As2\n1.0\n-1.899155 1.899155 7.720536\n1.899155 -1.899155 7.720536\n1.899155 1.899155 -7.720536\nCs Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.661250 0.661250 0.000000 As\n0.338750 0.338750 0.000000 As\n",
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"density": 5.880311017592191,
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"volume": 111.38539932623887,
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"formula_full": "Cs1 Fe2 As2",
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{
"id": "mp-1246704",
"created_at": "2022-09-04T14:46:32.936036Z",
"structure_string": "Mo6 Pb6 N10\n1.0\n6.115345 -0.278675 0.294525\n-1.018842 7.910538 0.084233\n-1.626037 -2.987525 8.163133\nMo Pb N\n6 6 10\ndirect\n0.927969 0.313489 0.967908 Mo\n0.072031 0.686511 0.032092 Mo\n0.674730 0.997284 0.614144 Mo\n0.325270 0.002716 0.385856 Mo\n0.079769 0.907197 0.707786 Mo\n0.920231 0.092803 0.292214 Mo\n0.747771 0.453267 0.517212 Pb\n0.252229 0.546733 0.482788 Pb\n0.520807 0.803841 0.882844 Pb\n0.479193 0.196159 0.117156 Pb\n0.571032 0.647477 0.217860 Pb\n0.428968 0.352523 0.782140 Pb\n0.970429 0.131226 0.776268 N\n0.029571 0.868774 0.223732 N\n0.804346 0.784675 0.557045 N\n0.195654 0.215325 0.442955 N\n0.777872 0.523414 0.978065 N\n0.222128 0.476586 0.021935 N\n0.329810 0.939964 0.585967 N\n0.670190 0.060036 0.414033 N\n0.101032 0.795947 0.871498 N\n0.898968 0.204053 0.128502 N\n",
"nsites": 22,
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{
"id": "mp-1076450",
"created_at": "2022-09-04T14:46:41.884576Z",
"structure_string": "Sr12 Ca20 Mn16 Fe16 O80\n1.0\n-0.000300 -0.001350 10.995448\n11.159524 -0.000349 -0.000305\n-5.580089 15.655022 -5.499476\nSr Ca Mn Fe O\n12 20 16 16 80\ndirect\n0.309341 0.560305 0.610815 Sr\n0.806305 0.057567 0.608605 Sr\n0.808499 0.559965 0.610831 Sr\n0.196611 0.438754 0.386619 Sr\n0.199121 0.442640 0.892644 Sr\n0.694817 0.936593 0.385745 Sr\n0.058926 0.299342 0.609562 Sr\n0.059160 0.802545 0.610855 Sr\n0.558833 0.300495 0.611181 Sr\n0.448827 0.199739 0.890488 Sr\n0.946174 0.197957 0.386094 Sr\n0.948605 0.200084 0.891475 Sr\n0.306892 0.063276 0.107581 Ca\n0.306303 0.059399 0.604336 Ca\n0.306623 0.565133 0.109182 Ca\n0.805011 0.062428 0.105389 Ca\n0.806929 0.563437 0.107894 Ca\n0.200719 0.935813 0.391313 Ca\n0.201512 0.939086 0.896758 Ca\n0.698981 0.437766 0.391535 Ca\n0.700832 0.439573 0.896032 Ca\n0.700112 0.937806 0.894373 Ca\n0.055356 0.293555 0.107026 Ca\n0.055542 0.794154 0.106902 Ca\n0.555702 0.293591 0.107641 Ca\n0.556276 0.793467 0.105979 Ca\n0.556501 0.796079 0.606160 Ca\n0.449661 0.205607 0.391679 Ca\n0.448136 0.704864 0.391604 Ca\n0.451147 0.706932 0.895616 Ca\n0.948863 0.704190 0.391701 Ca\n0.950407 0.707934 0.896746 Ca\n0.110622 0.092278 0.246552 Mn\n0.116369 0.094758 0.752919 Mn\n0.109285 0.600474 0.247617 Mn\n0.114282 0.603973 0.753457 Mn\n0.605574 0.097585 0.246801 Mn\n0.607887 0.094968 0.749691 Mn\n0.607434 0.594096 0.248148 Mn\n0.613937 0.605816 0.754352 Mn\n0.360854 0.401618 0.247301 Mn\n0.367474 0.403261 0.752716 Mn\n0.356190 0.901133 0.249033 Mn\n0.365430 0.900712 0.751506 Mn\n0.855450 0.405723 0.247961 Mn\n0.860387 0.409148 0.755122 Mn\n0.861097 0.897092 0.245152 Mn\n0.858474 0.898405 0.751391 Mn\n0.006253 0.000342 0.002402 Fe\n0.004014 0.997849 0.497230 Fe\n0.005461 0.501954 0.003048 Fe\n0.001764 0.499459 0.496813 Fe\n0.506392 0.000658 0.002157 Fe\n0.501980 0.998217 0.497765 Fe\n0.506910 0.501699 0.003019 Fe\n0.502552 0.499131 0.496466 Fe\n0.256768 0.251755 0.003721 Fe\n0.253301 0.247249 0.496778 Fe\n0.256820 0.752592 0.003190 Fe\n0.254166 0.750294 0.498600 Fe\n0.755551 0.251611 0.002971 Fe\n0.751468 0.249268 0.496851 Fe\n0.755870 0.750096 0.001035 Fe\n0.751539 0.746560 0.496136 Fe\n0.126752 0.118050 0.490836 O\n0.127293 0.120409 0.993428 O\n0.120947 0.624519 0.489891 O\n0.123529 0.626200 0.993342 O\n0.619739 0.122384 0.488778 O\n0.627359 0.120303 0.992791 O\n0.621590 0.618684 0.486886 O\n0.624475 0.620539 0.989193 O\n0.136445 0.381908 0.016518 O\n0.130619 0.376453 0.504710 O\n0.135880 0.880318 0.012370 O\n0.134026 0.879072 0.504508 O\n0.636733 0.381561 0.014588 O\n0.629584 0.376886 0.503205 O\n0.635239 0.879020 0.012586 O\n0.627032 0.872322 0.505242 O\n0.371144 0.115800 0.487843 O\n0.373173 0.117003 0.991619 O\n0.377577 0.623762 0.490814 O\n0.378587 0.624084 0.993889 O\n0.874357 0.120182 0.493093 O\n0.872768 0.117382 0.992246 O\n0.871270 0.617596 0.487711 O\n0.872754 0.617882 0.988635 O\n0.386297 0.384780 0.015331 O\n0.381499 0.377020 0.504291 O\n0.385894 0.883067 0.012596 O\n0.382823 0.881471 0.509904 O\n0.884216 0.383741 0.013960 O\n0.877944 0.378673 0.502991 O\n0.886652 0.881917 0.013127 O\n0.881286 0.875047 0.502677 O\n0.083761 0.094014 0.135174 O\n0.081762 0.079126 0.636044 O\n0.076513 0.598571 0.134840 O\n0.070935 0.584683 0.635464 O\n0.577234 0.095849 0.134542 O\n0.577427 0.084064 0.634709 O\n0.581481 0.596150 0.136348 O\n0.574560 0.589567 0.636301 O\n0.438839 0.407804 0.362452 O\n0.445260 0.412262 0.867539 O\n0.436563 0.905306 0.363381 O\n0.451400 0.909523 0.866248 O\n0.937991 0.414962 0.362348 O\n0.942781 0.411819 0.867645 O\n0.941485 0.910387 0.362115 O\n0.943570 0.907490 0.866398 O\n0.334659 0.289137 0.135516 O\n0.328165 0.296072 0.635730 O\n0.330240 0.792491 0.136202 O\n0.325404 0.798324 0.635263 O\n0.829867 0.291632 0.136222 O\n0.822870 0.307421 0.637661 O\n0.830543 0.785968 0.132976 O\n0.820503 0.800236 0.634039 O\n0.190122 0.196656 0.361977 O\n0.190557 0.205079 0.867136 O\n0.194708 0.703810 0.363832 O\n0.199352 0.710559 0.867740 O\n0.687650 0.201769 0.362571 O\n0.687288 0.207485 0.864556 O\n0.691619 0.698130 0.362268 O\n0.698449 0.714551 0.867353 O\n0.428028 0.069653 0.249329 O\n0.428398 0.066160 0.743368 O\n0.429554 0.573573 0.248980 O\n0.441041 0.575161 0.758602 O\n0.931342 0.061465 0.239882 O\n0.939300 0.058477 0.750292 O\n0.929287 0.572366 0.249008 O\n0.940483 0.575131 0.760222 O\n0.180134 0.431212 0.240678 O\n0.192276 0.441230 0.751500 O\n0.177782 0.922462 0.247704 O\n0.193250 0.932451 0.759970 O\n0.675673 0.424587 0.247853 O\n0.686471 0.438621 0.759262 O\n0.681575 0.931539 0.240898 O\n0.680085 0.927131 0.752004 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240743090000615,
"density_atomic": 0.07496763054504767,
"volume": 1920.8290158439931,
"volume_molar": 8.032987992572776,
"formula_full": "Sr12 Ca20 Mn16 Fe16 O80",
"formula_reduced": "Sr3Ca5Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1089.31855149,
"energy_per_atom": -7.564712163124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -971.57455149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.6865622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.707000Z",
"spacegroup": 1
}
]
}