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{
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"results": [
{
"id": "mp-1023157",
"created_at": "2022-09-04T14:40:25.284687Z",
"structure_string": "Mg12 Mn2 Fe2\n1.0\n4.855553 0.000000 0.000000\n0.000000 6.036490 0.000000\n0.000000 0.000000 10.503495\nMg Mn Fe\n12 2 2\ndirect\n0.500000 0.249933 0.417205 Mg\n0.500000 0.750067 0.417205 Mg\n0.000000 0.746396 0.089033 Mg\n0.000000 0.253604 0.089033 Mg\n0.000000 0.000000 0.327934 Mg\n0.000000 0.500000 0.325908 Mg\n0.500000 0.749933 0.917205 Mg\n0.500000 0.250067 0.917205 Mg\n0.000000 0.246396 0.589033 Mg\n0.000000 0.753604 0.589033 Mg\n0.000000 0.500000 0.827934 Mg\n0.000000 0.000000 0.825908 Mg\n0.500000 0.000000 0.166048 Mn\n0.500000 0.500000 0.666048 Mn\n0.500000 0.500000 0.167630 Fe\n0.500000 0.000000 0.667630 Fe\n",
"nsites": 16,
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"elements": [
"Mg",
"Mn",
"Fe"
],
"chemical_system": "Fe-Mg-Mn",
"density": 2.768221298185591,
"density_atomic": 0.051971226383333936,
"volume": 307.86266004165066,
"volume_molar": 11.587451709492798,
"formula_full": "Mg12 Mn2 Fe2",
"formula_reduced": "Mg6MnFe",
"formula_anonymous": "ABC6",
"energy": -50.8088547,
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"updated_at": "2021-11-28T01:34:47.886000Z",
"spacegroup": 38
},
{
"id": "mp-1197672",
"created_at": "2022-09-04T14:40:25.157799Z",
"structure_string": "Na12 B2 Se10 O42\n1.0\n-5.117816 5.117816 9.309864\n5.117816 -5.117816 9.309864\n5.117816 5.117816 -9.309864\nNa B Se O\n12 2 10 42\ndirect\n0.858842 0.640359 0.835015 Na\n0.805344 0.023827 0.164985 Na\n0.976173 0.141158 0.781517 Na\n0.359641 0.194656 0.218483 Na\n0.296808 0.505122 0.149855 Na\n0.355267 0.146954 0.850145 Na\n0.853046 0.703192 0.208313 Na\n0.494878 0.644733 0.791687 Na\n0.758163 0.772849 0.490709 Na\n0.282140 0.267454 0.509291 Na\n0.732546 0.241837 0.014686 Na\n0.227151 0.717860 0.985314 Na\n0.250000 0.750000 0.500000 B\n0.750000 0.250000 0.500000 B\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.556132 0.845331 0.694846 Se\n0.150485 0.861286 0.305154 Se\n0.138714 0.443868 0.289199 Se\n0.154669 0.849515 0.710801 Se\n0.654517 0.391037 0.337134 Se\n0.053904 0.317383 0.662866 Se\n0.682617 0.345483 0.736521 Se\n0.608963 0.946096 0.263479 Se\n0.500797 0.000797 0.500000 O\n0.999203 0.499203 0.500000 O\n0.017734 0.833098 0.953273 O\n0.879825 0.064461 0.046727 O\n0.935539 0.982266 0.815364 O\n0.166902 0.120175 0.184636 O\n0.399417 0.574059 0.075553 O\n0.498506 0.323864 0.924447 O\n0.676136 0.600583 0.174641 O\n0.425941 0.501494 0.825359 O\n0.602130 0.845842 0.587079 O\n0.258764 0.015052 0.412921 O\n0.984948 0.397870 0.243712 O\n0.154158 0.741236 0.756288 O\n0.656716 0.769648 0.799461 O\n0.970187 0.857255 0.200539 O\n0.142745 0.343284 0.112932 O\n0.230352 0.029813 0.887068 O\n0.539064 0.009542 0.831463 O\n0.178079 0.707601 0.168537 O\n0.292399 0.460936 0.470478 O\n0.990458 0.821921 0.529522 O\n0.718092 0.569091 0.460430 O\n0.108661 0.257662 0.539570 O\n0.742338 0.281908 0.850999 O\n0.430909 0.891339 0.149001 O\n0.730982 0.276785 0.238674 O\n0.038111 0.492309 0.761326 O\n0.507691 0.269018 0.545803 O\n0.723215 0.961889 0.454197 O\n0.469148 0.337330 0.193808 O\n0.143522 0.275340 0.806192 O\n0.724660 0.530852 0.868182 O\n0.662670 0.856478 0.131818 O\n0.711969 0.384694 0.512401 O\n0.872294 0.199569 0.487599 O\n0.800431 0.288031 0.672725 O\n0.615306 0.127706 0.327275 O\n0.124274 0.617802 0.330059 O\n0.287742 0.794215 0.669941 O\n0.205785 0.875726 0.493527 O\n0.382198 0.712258 0.506473 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Na",
"B",
"Se",
"O"
],
"chemical_system": "B-Na-O-Se",
"density": 2.994749845851618,
"density_atomic": 0.06766611959644059,
"volume": 975.3773438409459,
"volume_molar": 8.89978736170469,
"formula_full": "Na12 B2 Se10 O42",
"formula_reduced": "Na6BSe5O21",
"formula_anonymous": "AB5C6D21",
"energy": -371.43621115,
"energy_per_atom": -5.627821381060606,
"energy_above_hull": null,
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"energy_uncorrected": -342.58221115,
"band_gap": 0.0124,
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"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.916000Z",
"spacegroup": 82
},
{
"id": "mp-1247572",
"created_at": "2022-09-04T14:40:25.102920Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O84\n1.0\n11.091888 -0.040869 -0.119773\n-0.054733 15.523308 -0.028718\n-0.117111 -0.018351 11.067299\nSr Ca Ti Mn O\n4 28 4 28 84\ndirect\n0.995110 0.113194 0.512920 Sr\n0.509914 0.385115 0.987266 Sr\n0.243362 0.386091 0.243697 Sr\n0.231499 0.121478 0.246410 Sr\n0.984688 0.116361 0.012027 Ca\n0.005261 0.623364 0.511924 Ca\n0.014665 0.620782 0.994188 Ca\n0.542780 0.126937 0.472752 Ca\n0.551208 0.126230 0.983858 Ca\n0.530351 0.630381 0.513004 Ca\n0.534533 0.621460 0.972303 Ca\n0.499827 0.380214 0.512367 Ca\n0.520270 0.859099 0.979762 Ca\n0.487373 0.864377 0.508139 Ca\n0.966392 0.389903 0.003515 Ca\n0.957527 0.390986 0.503608 Ca\n0.955165 0.875328 0.996499 Ca\n0.965610 0.869841 0.515366 Ca\n0.235255 0.406761 0.765059 Ca\n0.232525 0.880227 0.278837 Ca\n0.219969 0.871077 0.731389 Ca\n0.756076 0.385091 0.249929 Ca\n0.738428 0.385067 0.754713 Ca\n0.754743 0.863056 0.253982 Ca\n0.733231 0.865867 0.747422 Ca\n0.221892 0.108885 0.733228 Ca\n0.238599 0.623997 0.264626 Ca\n0.267787 0.629444 0.737021 Ca\n0.772374 0.117070 0.248000 Ca\n0.780694 0.124547 0.751106 Ca\n0.780989 0.620748 0.255656 Ca\n0.771734 0.622824 0.755682 Ca\n0.986863 0.990222 0.260954 Ti\n0.236790 0.984800 0.018581 Ti\n0.265990 0.231404 0.941414 Ti\n0.984122 0.254439 0.273602 Ti\n0.990440 0.993339 0.754881 Mn\n0.002969 0.501912 0.251551 Mn\n0.996946 0.500993 0.754299 Mn\n0.507309 0.984545 0.223037 Mn\n0.505110 0.993840 0.728149 Mn\n0.510119 0.495615 0.244056 Mn\n0.495738 0.501995 0.747142 Mn\n0.240359 0.999416 0.512305 Mn\n0.253569 0.520505 0.009612 Mn\n0.237553 0.496651 0.510429 Mn\n0.746222 0.998699 0.991448 Mn\n0.739989 0.996310 0.497410 Mn\n0.753262 0.504500 0.001124 Mn\n0.742995 0.503443 0.503093 Mn\n0.268871 0.246939 0.464884 Mn\n0.261077 0.751012 0.976838 Mn\n0.246203 0.749224 0.500445 Mn\n0.759249 0.250351 0.004053 Mn\n0.746369 0.251080 0.506402 Mn\n0.755390 0.745679 0.000590 Mn\n0.751441 0.746849 0.505063 Mn\n0.995736 0.258136 0.764973 Mn\n0.997690 0.748002 0.263753 Mn\n0.997484 0.749839 0.750341 Mn\n0.522325 0.256199 0.254055 Mn\n0.514529 0.247879 0.751590 Mn\n0.516694 0.752387 0.263371 Mn\n0.503067 0.746841 0.748288 Mn\n0.097972 0.770644 0.608638 O\n0.592737 0.254693 0.098419 O\n0.579082 0.251508 0.587495 O\n0.597335 0.760847 0.112240 O\n0.604507 0.763411 0.599850 O\n0.403879 0.201362 0.350816 O\n0.396944 0.181741 0.862531 O\n0.405293 0.702460 0.365892 O\n0.410250 0.730753 0.899393 O\n0.906519 0.241700 0.412744 O\n0.911903 0.240241 0.923665 O\n0.892611 0.730313 0.407980 O\n0.899712 0.733139 0.902814 O\n0.147665 0.251400 0.318498 O\n0.175888 0.253089 0.802752 O\n0.157718 0.747241 0.338205 O\n0.144976 0.738104 0.849429 O\n0.655323 0.219601 0.344234 O\n0.661194 0.229483 0.858352 O\n0.657755 0.725393 0.351345 O\n0.650712 0.728886 0.857755 O\n0.353115 0.762542 0.641133 O\n0.856639 0.268465 0.154055 O\n0.860310 0.274348 0.656243 O\n0.869030 0.770651 0.142611 O\n0.851203 0.771714 0.646975 O\n0.362675 0.517414 0.161067 O\n0.349545 0.496675 0.643836 O\n0.361592 0.019278 0.135843 O\n0.346262 0.997261 0.657221 O\n0.862501 0.486880 0.144891 O\n0.853324 0.480513 0.644118 O\n0.860291 0.976977 0.149449 O\n0.842865 0.980969 0.641653 O\n0.147153 0.005675 0.362252 O\n0.177543 0.004903 0.867993 O\n0.149287 0.507970 0.357076 O\n0.149071 0.526479 0.863223 O\n0.629358 0.020696 0.335054 O\n0.628243 0.033341 0.834553 O\n0.624379 0.529599 0.363193 O\n0.640437 0.513652 0.856969 O\n0.389898 0.514408 0.900352 O\n0.884641 0.009302 0.389487 O\n0.893091 0.011511 0.897170 O\n0.891655 0.518498 0.389881 O\n0.892132 0.517570 0.896280 O\n0.110770 0.480897 0.106077 O\n0.096818 0.475034 0.617484 O\n0.106304 0.970827 0.112371 O\n0.095804 0.980106 0.620542 O\n0.617844 0.493475 0.110059 O\n0.601338 0.487099 0.609759 O\n0.594827 0.990436 0.077113 O\n0.584420 0.993281 0.574288 O\n0.993641 0.378707 0.280954 O\n0.015795 0.379575 0.799547 O\n0.003952 0.871350 0.291721 O\n0.005816 0.873080 0.793806 O\n0.481633 0.378269 0.289451 O\n0.484044 0.374532 0.762735 O\n0.459196 0.874529 0.287899 O\n0.514264 0.872512 0.774560 O\n0.490063 0.625138 0.720451 O\n0.993565 0.125340 0.227897 O\n0.002236 0.128022 0.736110 O\n0.005804 0.627102 0.216241 O\n0.985387 0.625890 0.717817 O\n0.197035 0.146703 0.029527 O\n0.231830 0.128271 0.528275 O\n0.222461 0.651973 0.060333 O\n0.225310 0.623703 0.523321 O\n0.758334 0.123388 0.037019 O\n0.750480 0.124569 0.534128 O\n0.746439 0.627234 0.039898 O\n0.744441 0.625404 0.544603 O\n0.285658 0.373733 0.482123 O\n0.295427 0.330764 0.020985 O\n0.277925 0.879658 0.477989 O\n0.295060 0.874535 0.000237 O\n0.740896 0.377270 0.463609 O\n0.752196 0.375583 0.972081 O\n0.746373 0.871682 0.462231 O\n0.743811 0.872778 0.962773 O\n",
"nsites": 148,
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"elements": [
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"Ca",
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"O"
],
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"density": 3.9622049104073356,
"density_atomic": 0.07767602323692777,
"volume": 1905.3498600020976,
"volume_molar": 7.752895306742517,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O84",
"formula_reduced": "SrCa7TiMn7O21",
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"energy": -1159.28962504,
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"updated_at": "2021-11-28T01:34:59.897000Z",
"spacegroup": 1
},
{
"id": "mp-763968",
"created_at": "2022-09-04T14:40:25.691523Z",
"structure_string": "Li4 V3 Ni3 Te2 O16\n1.0\n5.881938 0.000000 0.000000\n-2.936121 5.246706 0.000000\n-0.026286 -0.062427 10.229523\nLi V Ni Te O\n4 3 3 2 16\ndirect\n0.658815 0.316351 0.095149 Li\n0.005717 0.013516 0.014777 Li\n0.999809 0.002322 0.504609 Li\n0.338917 0.670087 0.595765 Li\n0.841029 0.196635 0.779571 V\n0.341427 0.185249 0.778075 V\n0.179091 0.358997 0.265863 V\n0.831230 0.668584 0.794876 Ni\n0.658538 0.828138 0.284510 Ni\n0.169962 0.828479 0.284924 Ni\n0.670814 0.338894 0.485384 Te\n0.353940 0.707655 0.003775 Te\n0.836191 0.167570 0.395690 O\n0.527137 0.025066 0.680274 O\n0.670217 0.315239 0.892437 O\n0.992858 0.003514 0.692468 O\n0.013771 0.027489 0.199662 O\n0.332109 0.167319 0.396989 O\n0.985791 0.470380 0.682075 O\n0.484154 0.468440 0.685434 O\n0.133039 0.288747 0.889361 O\n0.836765 0.673442 0.401645 O\n0.468243 0.485791 0.168791 O\n0.016306 0.485837 0.169846 O\n0.311856 0.622827 0.389668 O\n0.682978 0.857568 0.908497 O\n0.479098 0.959388 0.146995 O\n0.180496 0.866478 0.905051 O\n",
"nsites": 28,
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"O"
],
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"density": 4.564947260609245,
"density_atomic": 0.0886942522462729,
"volume": 315.69125722210043,
"volume_molar": 6.789775670331625,
"formula_full": "Li4 V3 Ni3 Te2 O16",
"formula_reduced": "Li4V3Ni3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -192.69838389,
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"updated_at": "2021-11-28T01:34:54.291000Z",
"spacegroup": 1
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{
"id": "mp-1104457",
"created_at": "2022-09-04T14:40:25.735073Z",
"structure_string": "Eu9 Au6\n1.0\n6.639487 -4.699465 0.000000\n6.639487 4.699465 0.000000\n3.313179 0.000000 7.429038\nEu Au\n9 6\ndirect\n0.000000 0.000000 0.000000 Eu\n0.202133 0.202133 0.202133 Eu\n0.797867 0.797867 0.797867 Eu\n0.400340 0.660438 0.159324 Eu\n0.660438 0.159324 0.400340 Eu\n0.159324 0.400340 0.660438 Eu\n0.599660 0.339562 0.840676 Eu\n0.339562 0.840676 0.599660 Eu\n0.840676 0.599660 0.339562 Eu\n0.043084 0.841483 0.408680 Au\n0.841483 0.408680 0.043084 Au\n0.408680 0.043084 0.841483 Au\n0.956916 0.158517 0.591320 Au\n0.158517 0.591320 0.956916 Au\n0.591320 0.956916 0.158517 Au\n",
"nsites": 15,
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],
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"density": 9.131758253281776,
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"volume": 463.60223374964727,
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"formula_full": "Eu9 Au6",
"formula_reduced": "Eu3Au2",
"formula_anonymous": "A2B3",
"energy": -122.61223249,
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"updated_at": "2021-11-28T01:34:54.892000Z",
"spacegroup": 148
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{
"id": "mp-1212683",
"created_at": "2022-09-04T14:40:25.338065Z",
"structure_string": "Eu4 Mg4 Ag4\n1.0\n4.608638 0.000000 0.000000\n0.000000 7.748944 0.000000\n0.000000 0.000000 8.922399\nEu Mg Ag\n4 4 4\ndirect\n0.250000 0.533155 0.178126 Eu\n0.750000 0.466845 0.821874 Eu\n0.750000 0.966845 0.678126 Eu\n0.250000 0.033155 0.321874 Eu\n0.250000 0.639157 0.560184 Mg\n0.750000 0.360843 0.439816 Mg\n0.750000 0.860843 0.060184 Mg\n0.250000 0.139157 0.939816 Mg\n0.250000 0.771864 0.875563 Ag\n0.750000 0.228136 0.124437 Ag\n0.750000 0.728136 0.375563 Ag\n0.250000 0.271864 0.624437 Ag\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.922982178803209,
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"volume": 318.6374070567763,
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"formula_full": "Eu4 Mg4 Ag4",
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"formula_anonymous": "ABC",
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{
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