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{
"id": "mp-703276",
"created_at": "2022-09-04T14:45:56.626915Z",
"structure_string": "Ca5 Al11 Tl1 Si13 O48\n1.0\n12.320894 0.000000 0.000000\n0.083149 12.395642 0.000000\n0.059785 0.109687 12.544955\nCa Al Tl Si O\n5 11 1 13 48\ndirect\n0.199409 0.807650 0.779192 Ca\n0.805004 0.812923 0.778053 Ca\n0.191474 0.201901 0.787801 Ca\n0.818148 0.194222 0.816502 Ca\n0.003216 0.003427 0.192970 Ca\n0.003902 0.812532 0.612047 Al\n0.185088 0.999293 0.616357 Al\n0.993650 0.186366 0.619726 Al\n0.811310 0.003308 0.615897 Al\n0.363560 0.996756 0.829395 Al\n0.000885 0.642413 0.833853 Al\n0.003976 0.373986 0.821911 Al\n0.631782 0.993572 0.823428 Al\n0.185625 0.371168 0.005729 Al\n0.812616 0.375381 0.004170 Al\n0.630912 0.180755 0.999723 Al\n0.620157 0.384421 0.591893 Tl\n0.373070 0.999073 0.179692 Si\n0.000116 0.627867 0.179175 Si\n0.996549 0.374915 0.182523 Si\n0.626149 0.999759 0.180763 Si\n0.001421 0.815853 0.353977 Si\n0.997954 0.183710 0.354679 Si\n0.184215 0.002517 0.356042 Si\n0.816435 0.000532 0.352664 Si\n0.370537 0.811884 0.008804 Si\n0.628382 0.813371 0.009136 Si\n0.187112 0.633590 0.006551 Si\n0.815503 0.638578 0.007466 Si\n0.363479 0.178982 0.002860 Si\n0.499491 0.781785 0.998608 O\n0.214538 0.509159 0.993135 O\n0.700616 0.704558 0.023948 O\n0.303470 0.292677 0.010157 O\n0.491421 0.188546 0.988433 O\n0.695526 0.302143 0.989176 O\n0.351271 0.888729 0.113017 O\n0.644714 0.887411 0.114963 O\n0.109104 0.657471 0.111037 O\n0.106361 0.346429 0.119286 O\n0.891978 0.662258 0.112816 O\n0.885993 0.349133 0.121619 O\n0.662318 0.103921 0.115192 O\n0.335478 0.103520 0.110565 O\n0.998069 0.503476 0.222059 O\n0.498281 0.002658 0.221788 O\n0.002944 0.711037 0.280319 O\n0.705605 0.990555 0.286337 O\n0.996373 0.297208 0.292894 O\n0.291691 0.994819 0.283407 O\n0.104610 0.898866 0.315814 O\n0.899144 0.898146 0.310504 O\n0.103858 0.105167 0.309787 O\n0.896923 0.102612 0.304939 O\n0.210487 0.010561 0.478441 O\n0.998093 0.783383 0.475401 O\n0.793848 0.009066 0.476167 O\n0.993560 0.194110 0.479285 O\n0.128093 0.872574 0.633264 O\n0.891092 0.890076 0.641590 O\n0.110728 0.112625 0.655804 O\n0.867312 0.127137 0.656081 O\n0.710930 0.969334 0.709563 O\n0.000045 0.724518 0.721083 O\n0.004193 0.294595 0.705523 O\n0.279422 0.986272 0.719379 O\n0.001265 0.510287 0.806867 O\n0.496776 0.999564 0.800925 O\n0.671740 0.873080 0.899880 O\n0.121937 0.325349 0.888351 O\n0.890522 0.328683 0.894244 O\n0.684586 0.105674 0.889239 O\n0.325670 0.873550 0.900800 O\n0.124055 0.687587 0.901339 O\n0.879694 0.692871 0.902800 O\n0.310694 0.112118 0.899095 O\n0.299865 0.702536 0.022828 O\n0.790781 0.514659 0.992071 O\n",
"nsites": 78,
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"elements": [
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"Al",
"Tl",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Tl",
"density": 1.5900934958136708,
"density_atomic": 0.040711232342885345,
"volume": 1915.9331592582262,
"volume_molar": 14.792332271544275,
"formula_full": "Ca5 Al11 Tl1 Si13 O48",
"formula_reduced": "Ca5Al11TlSi13O48",
"formula_anonymous": "AB5C11D13E48",
"energy": -610.56526545,
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"updated_at": "2021-11-28T01:37:09.068000Z",
"spacegroup": 1
},
{
"id": "mp-1228375",
"created_at": "2022-09-04T14:45:56.299538Z",
"structure_string": "Ba3 Sr1 C8 O16\n1.0\n-4.532021 -2.997323 2.741882\n4.534045 -8.996229 -2.743298\n4.964843 2.998186 5.412758\nBa Sr C O\n3 1 8 16\ndirect\n0.082465 0.330265 0.750065 Ba\n0.919493 0.670561 0.250090 Ba\n0.418498 0.167288 0.249948 Ba\n0.557704 0.809756 0.749785 Sr\n0.363543 0.502935 0.469776 C\n0.865692 0.000059 0.468143 C\n0.835603 0.198148 0.031991 C\n0.335311 0.699056 0.030052 C\n0.140331 0.998266 0.535369 C\n0.636619 0.502627 0.534035 C\n0.664415 0.301808 0.968183 C\n0.163630 0.802368 0.962441 C\n0.234866 0.396885 0.371828 O\n0.736536 0.893832 0.368731 O\n0.290430 0.630647 0.128515 O\n0.789711 0.130201 0.130882 O\n0.265464 0.106608 0.628299 O\n0.761481 0.610745 0.632076 O\n0.220796 0.870816 0.868718 O\n0.711132 0.371054 0.870747 O\n0.288382 0.612760 0.522697 O\n0.791046 0.109916 0.518815 O\n0.511540 0.690048 0.977604 O\n0.012223 0.190391 0.980856 O\n0.219202 0.888134 0.490829 O\n0.713715 0.394038 0.482586 O\n0.980899 0.810017 0.005868 O\n0.489276 0.310771 0.021071 O\n",
"nsites": 28,
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"elements": [
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"Sr",
"C",
"O"
],
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"density_atomic": 0.06119813065146387,
"volume": 457.5303150919077,
"volume_molar": 9.840399855180786,
"formula_full": "Ba3 Sr1 C8 O16",
"formula_reduced": "Ba3Sr(CO2)8",
"formula_anonymous": "AB3C8D16",
"energy": -221.67960957,
"energy_per_atom": -7.9171289132142855,
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"updated_at": "2021-11-28T01:37:13.205000Z",
"spacegroup": 1
},
{
"id": "mp-849661",
"created_at": "2022-09-04T14:45:56.299308Z",
"structure_string": "La8 Nb8 N8 O20\n1.0\n5.711933 0.000000 0.000000\n-0.017305 8.027449 0.000000\n-0.008322 -2.005728 13.613618\nLa Nb N O\n8 8 8 20\ndirect\n0.340952 0.135253 0.571370 La\n0.761032 0.223116 0.907939 La\n0.253049 0.280667 0.122577 La\n0.779680 0.351810 0.389126 La\n0.274128 0.660860 0.608472 La\n0.747739 0.724947 0.878677 La\n0.262513 0.775979 0.095757 La\n0.837922 0.859014 0.431779 La\n0.279199 0.063438 0.316103 Nb\n0.751946 0.019521 0.117938 Nb\n0.783343 0.401064 0.674873 Nb\n0.258705 0.472799 0.885729 Nb\n0.750808 0.534442 0.122585 Nb\n0.290753 0.590881 0.321341 Nb\n0.242637 0.970567 0.881381 Nb\n0.787822 0.924594 0.672869 Nb\n0.451226 0.030501 0.184148 N\n0.689201 0.180432 0.698730 N\n0.445300 0.563614 0.180814 N\n0.559106 0.871416 0.570885 N\n0.819548 0.774862 0.104148 N\n0.193537 0.826306 0.303817 N\n0.949471 0.976468 0.821301 N\n0.050558 0.913374 0.586787 N\n0.546001 0.087035 0.407108 O\n0.324441 0.226288 0.889990 O\n0.054720 0.135366 0.425766 O\n0.049904 0.049015 0.019407 O\n0.965040 0.118313 0.224655 O\n0.076807 0.376019 0.612576 O\n0.946097 0.435855 0.821488 O\n0.677637 0.274120 0.082545 O\n0.343080 0.331720 0.305856 O\n0.585211 0.410061 0.559058 O\n0.530769 0.532576 0.977876 O\n0.452414 0.501967 0.776014 O\n0.955825 0.495665 0.228834 O\n0.043172 0.459435 0.015719 O\n0.074148 0.586028 0.435878 O\n0.847369 0.672403 0.701794 O\n0.176109 0.726836 0.914642 O\n0.576141 0.620238 0.389669 O\n0.450899 0.875266 0.779667 O\n0.549022 0.959869 0.982312 O\n",
"nsites": 44,
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"elements": [
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"Nb",
"N",
"O"
],
"chemical_system": "La-N-Nb-O",
"density": 6.0826523748167105,
"density_atomic": 0.07048853049310493,
"volume": 624.2150274973318,
"volume_molar": 8.543433545673189,
"formula_full": "La8 Nb8 N8 O20",
"formula_reduced": "La2Nb2N2O5",
"formula_anonymous": "A2B2C2D5",
"energy": -411.8885537599999,
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"updated_at": "2021-11-28T01:37:09.607000Z",
"spacegroup": 1
},
{
"id": "mp-746884",
"created_at": "2022-09-04T14:45:56.303562Z",
"structure_string": "Ca12 Mn8 Si7 H15 O48\n1.0\n11.550929 0.000000 0.000000\n-5.645352 10.098808 0.000000\n-5.573883 -3.467268 10.204274\nCa Mn Si H O\n12 8 7 15 48\ndirect\n0.937453 0.784005 0.106695 Ca\n0.768402 0.622234 0.295257 Ca\n0.423999 0.180804 0.777407 Ca\n0.864547 0.615580 0.758359 Ca\n0.766765 0.108429 0.892211 Ca\n0.629963 0.308080 0.425991 Ca\n0.351646 0.797742 0.709130 Ca\n0.341604 0.872384 0.184679 Ca\n0.124309 0.393178 0.232993 Ca\n0.648638 0.832041 0.154410 Ca\n0.222976 0.412447 0.669918 Ca\n0.158708 0.330606 0.937936 Ca\n0.058916 0.079223 0.582203 Mn\n0.003416 0.999440 0.929837 Mn\n0.538138 0.089486 0.015476 Mn\n0.997146 0.486459 0.448791 Mn\n0.511004 0.983817 0.552968 Mn\n0.929992 0.453562 0.970550 Mn\n0.539582 0.528721 0.929674 Mn\n0.500629 0.518004 0.448966 Mn\n0.396188 0.199941 0.134450 Si\n0.136002 0.762715 0.361870 Si\n0.168107 0.853321 0.838500 Si\n0.857062 0.193322 0.265888 Si\n0.883200 0.145808 0.669243 Si\n0.625055 0.755190 0.760832 Si\n0.463852 0.642861 0.241318 Si\n0.213024 0.060157 0.895458 H\n0.810915 0.054740 0.399164 H\n0.694836 0.384934 0.764914 H\n0.569482 0.558746 0.661682 H\n0.445308 0.787142 0.403091 H\n0.963146 0.639851 0.560630 H\n0.440397 0.440046 0.174598 H\n0.717976 0.031348 0.060785 H\n0.750811 0.522354 0.920215 H\n0.914417 0.325816 0.564822 H\n0.631173 0.205286 0.701788 H\n0.317303 0.281503 0.283112 H\n0.103915 0.636151 0.180218 H\n0.021637 0.862425 0.582789 H\n0.960094 0.077186 0.104574 H\n0.812066 0.803945 0.839985 O\n0.017983 0.915746 0.518975 O\n0.562795 0.423095 0.845184 O\n0.868253 0.587679 0.961028 O\n0.653271 0.717310 0.317815 O\n0.161050 0.773061 0.943943 O\n0.526617 0.365670 0.229981 O\n0.026046 0.308005 0.710628 O\n0.349300 0.432497 0.888128 O\n0.904421 0.574228 0.469664 O\n0.313259 0.335282 0.342323 O\n0.532236 0.115067 0.677299 O\n0.189265 0.132292 0.743200 O\n0.922027 0.100544 0.803410 O\n0.027336 0.750578 0.689231 O\n0.589045 0.873447 0.724096 O\n0.297563 0.859401 0.510886 O\n0.639820 0.474901 0.550035 O\n0.083011 0.543970 0.145526 O\n0.422975 0.164022 0.017152 O\n0.855458 0.331656 0.476626 O\n0.118337 0.964239 0.866815 O\n0.335873 0.947224 0.843795 O\n0.632913 0.190094 0.939329 O\n0.424266 0.737553 0.154672 O\n0.691352 0.186153 0.190856 O\n0.918833 0.994620 0.035748 O\n0.073634 0.599181 0.361373 O\n0.598942 0.960828 0.005698 O\n0.784736 0.384138 0.778481 O\n0.401018 0.603231 0.342205 O\n0.715593 0.131415 0.599632 O\n0.410749 0.105553 0.231370 O\n0.168559 0.569010 0.611803 O\n0.164893 0.789438 0.240922 O\n0.810804 0.052523 0.316988 O\n0.487977 0.885926 0.409747 O\n0.548992 0.625222 0.622325 O\n0.013364 0.348016 0.371463 O\n0.690001 0.661894 0.084113 O\n0.990769 0.781093 0.312038 O\n0.516163 0.660474 0.815306 O\n0.896809 0.163204 0.159529 O\n0.156585 0.207683 0.536199 O\n0.986207 0.326160 0.986029 O\n0.380848 0.486973 0.138217 O\n0.880848 0.052001 0.558775 O\n0.214518 0.171782 0.052066 O\n",
"nsites": 90,
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"elements": [
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"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-Si",
"density": 2.65071526397153,
"density_atomic": 0.07560897805415616,
"volume": 1190.3348294899058,
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"formula_full": "Ca12 Mn8 Si7 H15 O48",
"formula_reduced": "Ca12Mn8Si7(H5O16)3",
"formula_anonymous": "A7B8C12D15E48",
"energy": -634.2081676500001,
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"updated_at": "2021-11-28T01:37:12.870000Z",
"spacegroup": 1
},
{
"id": "mp-695119",
"created_at": "2022-09-04T14:45:56.338131Z",
"structure_string": "Na6 Zr4 Si4 P2 O24\n1.0\n9.136713 0.000000 0.000000\n4.540978 7.963249 0.000000\n4.498411 2.561176 7.737935\nNa Zr Si P O\n6 4 4 2 24\ndirect\n0.053131 0.303255 0.909232 Na\n0.429686 0.012927 0.470794 Na\n0.615190 0.391138 0.245761 Na\n0.390266 0.599931 0.759147 Na\n0.936273 0.711579 0.107375 Na\n0.749493 0.910597 0.671047 Na\n0.159771 0.644862 0.552181 Zr\n0.644580 0.154592 0.054484 Zr\n0.354750 0.846180 0.945888 Zr\n0.851947 0.354692 0.438429 Zr\n0.252586 0.466861 0.237130 Si\n0.468786 0.247942 0.735680 Si\n0.533308 0.752128 0.264393 Si\n0.751981 0.533099 0.757024 Si\n0.044105 0.961679 0.743841 P\n0.953727 0.040550 0.252652 P\n0.106658 0.000826 0.086785 O\n0.007251 0.116246 0.582546 O\n0.067371 0.439116 0.293353 O\n0.269100 0.628195 0.051743 O\n0.425677 0.284024 0.226654 O\n0.253562 0.524694 0.378756 O\n0.049852 0.789232 0.743426 O\n0.427003 0.070875 0.789523 O\n0.287461 0.422670 0.722485 O\n0.475038 0.765779 0.115127 O\n0.776439 0.060459 0.249664 O\n0.372976 0.734305 0.450540 O\n0.637667 0.255947 0.556395 O\n0.224873 0.931874 0.748457 O\n0.521353 0.239627 0.886103 O\n0.713389 0.574166 0.274117 O\n0.585765 0.922234 0.210720 O\n0.936820 0.219440 0.248744 O\n0.749702 0.479855 0.613605 O\n0.579986 0.716990 0.774658 O\n0.738928 0.369500 0.941083 O\n0.931218 0.573522 0.701486 O\n0.993198 0.889187 0.416072 O\n0.893130 0.999228 0.910901 O\n",
"nsites": 40,
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"formula_full": "Na6 Zr4 Si4 P2 O24",
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},
{
"id": "mp-1101116",
"created_at": "2022-09-04T14:45:56.410221Z",
"structure_string": "Ti1 Fe2 Se4\n1.0\n4.964881 -1.289040 -0.350646\n-1.438142 5.662074 -2.274636\n-0.871017 -4.033075 7.079397\nTi Fe Se\n1 2 4\ndirect\n0.301568 0.044719 0.432019 Ti\n0.326958 0.583950 0.912223 Fe\n0.754730 0.929794 0.602278 Fe\n0.804757 0.538211 0.918287 Se\n0.315243 0.616693 0.646350 Se\n0.727353 0.354254 0.373718 Se\n0.269391 0.432380 0.115124 Se\n",
"nsites": 7,
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],
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"formula_full": "Ti1 Fe2 Se4",
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},
{
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{
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{
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{
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{
"id": "mp-1076881",
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"structure_string": "Ba12 Sr20 Co12 Cu20 O80\n1.0\n-0.050081 0.006244 11.219248\n11.171221 -0.006113 -0.051664\n-5.568302 16.260163 -5.575940\nBa Sr Co Cu O\n12 20 12 20 80\ndirect\n0.310533 0.055832 0.118797 Ba\n0.306565 0.554538 0.118981 Ba\n0.806665 0.059639 0.120887 Ba\n0.807211 0.554940 0.118201 Ba\n0.185411 0.947570 0.383348 Ba\n0.184280 0.941278 0.875471 Ba\n0.682553 0.437291 0.873318 Ba\n0.058636 0.315477 0.118228 Ba\n0.059864 0.810107 0.117338 Ba\n0.557274 0.310662 0.118850 Ba\n0.555717 0.812406 0.119713 Ba\n0.929866 0.687850 0.872739 Ba\n0.300316 0.058933 0.610525 Sr\n0.308211 0.554444 0.610842 Sr\n0.808187 0.054743 0.609751 Sr\n0.796467 0.556122 0.611459 Sr\n0.192567 0.446794 0.393162 Sr\n0.189675 0.434518 0.882342 Sr\n0.694372 0.444327 0.393116 Sr\n0.701243 0.947187 0.391268 Sr\n0.692623 0.940605 0.883845 Sr\n0.053768 0.304871 0.608802 Sr\n0.051049 0.804312 0.609495 Sr\n0.560012 0.304791 0.610659 Sr\n0.552748 0.799295 0.609295 Sr\n0.445603 0.193499 0.390539 Sr\n0.435599 0.190407 0.883187 Sr\n0.440337 0.694255 0.391913 Sr\n0.443930 0.694377 0.883638 Sr\n0.949309 0.196099 0.393125 Sr\n0.945680 0.191765 0.884804 Sr\n0.945264 0.698969 0.394155 Sr\n0.992319 0.001720 0.994230 Co\n0.994359 0.486270 0.982749 Co\n0.487784 0.994034 0.983015 Co\n0.501055 0.000321 0.502083 Co\n0.487169 0.491997 0.984915 Co\n0.496833 0.495755 0.497552 Co\n0.239376 0.738231 0.981927 Co\n0.249941 0.753260 0.503395 Co\n0.738369 0.239854 0.983134 Co\n0.752790 0.249820 0.500795 Co\n0.743206 0.747921 0.994275 Co\n0.748673 0.749662 0.497521 Co\n0.002394 0.004014 0.504997 Cu\n0.001438 0.501858 0.503351 Cu\n0.244643 0.244567 0.989850 Cu\n0.253695 0.253620 0.503805 Cu\n0.121144 0.112093 0.252008 Cu\n0.112241 0.100678 0.743920 Cu\n0.122586 0.607224 0.260721 Cu\n0.117827 0.591838 0.743122 Cu\n0.626332 0.112941 0.260165 Cu\n0.612096 0.092271 0.744744 Cu\n0.622402 0.609563 0.261189 Cu\n0.609954 0.605038 0.746179 Cu\n0.372336 0.398740 0.260096 Cu\n0.361352 0.398269 0.747854 Cu\n0.377101 0.898941 0.260318 Cu\n0.366572 0.898939 0.744642 Cu\n0.872119 0.403899 0.262793 Cu\n0.867253 0.390843 0.742834 Cu\n0.868636 0.895523 0.253050 Cu\n0.857262 0.903277 0.746981 Cu\n0.124736 0.130612 0.500238 O\n0.110519 0.115254 0.994365 O\n0.128127 0.633516 0.498497 O\n0.106837 0.611081 0.989483 O\n0.630277 0.127187 0.495786 O\n0.611970 0.108251 0.989525 O\n0.612956 0.617069 0.496388 O\n0.606457 0.613080 0.992567 O\n0.122900 0.367605 0.994412 O\n0.130166 0.377760 0.506014 O\n0.133169 0.860380 0.995948 O\n0.125729 0.880350 0.510096 O\n0.628162 0.358214 0.994887 O\n0.625255 0.378489 0.507861 O\n0.631491 0.862703 0.996844 O\n0.625010 0.874879 0.506164 O\n0.384231 0.120147 0.499924 O\n0.368346 0.122406 0.990296 O\n0.372282 0.616854 0.495149 O\n0.357233 0.626358 0.990384 O\n0.873791 0.121349 0.494347 O\n0.860584 0.133148 0.994478 O\n0.863308 0.628638 0.499818 O\n0.855563 0.632234 0.991923 O\n0.379289 0.381601 0.997406 O\n0.385012 0.381054 0.506000 O\n0.383802 0.878067 0.994029 O\n0.373604 0.872084 0.507978 O\n0.877523 0.383615 0.993974 O\n0.870001 0.375625 0.508343 O\n0.878564 0.885605 0.998108 O\n0.874957 0.879117 0.507030 O\n0.067388 0.083581 0.138715 O\n0.066073 0.089294 0.634931 O\n0.075694 0.588389 0.150650 O\n0.080054 0.586630 0.634060 O\n0.575984 0.088093 0.149546 O\n0.579265 0.084410 0.636108 O\n0.576648 0.586948 0.150517 O\n0.568375 0.588672 0.636989 O\n0.443788 0.408474 0.368656 O\n0.427259 0.410640 0.860334 O\n0.442137 0.912753 0.370295 O\n0.437977 0.912177 0.856282 O\n0.940865 0.416924 0.373066 O\n0.936757 0.407709 0.855029 O\n0.927690 0.903887 0.361424 O\n0.923731 0.928720 0.861211 O\n0.324737 0.312882 0.149393 O\n0.328065 0.307060 0.638296 O\n0.328040 0.808458 0.150024 O\n0.329986 0.797159 0.636521 O\n0.827031 0.314490 0.152401 O\n0.821467 0.292152 0.634113 O\n0.820732 0.809508 0.140199 O\n0.822882 0.801309 0.639027 O\n0.189691 0.205817 0.361854 O\n0.182943 0.191375 0.855318 O\n0.191746 0.699892 0.370898 O\n0.188192 0.685738 0.856021 O\n0.694248 0.209074 0.369746 O\n0.688610 0.184733 0.857960 O\n0.691522 0.707011 0.371636 O\n0.674328 0.698348 0.858684 O\n0.480203 0.039976 0.263762 O\n0.451527 0.055406 0.746256 O\n0.472565 0.542827 0.264254 O\n0.454579 0.545147 0.749388 O\n0.981892 0.035396 0.263823 O\n0.955421 0.048066 0.748055 O\n0.971141 0.546238 0.264372 O\n0.958563 0.530188 0.735093 O\n0.223981 0.469487 0.264046 O\n0.200917 0.438779 0.745753 O\n0.233602 0.985131 0.252094 O\n0.208444 0.959117 0.735661 O\n0.722016 0.470345 0.264840 O\n0.716606 0.469901 0.738411 O\n0.726471 0.975639 0.261110 O\n0.695524 0.940833 0.744910 O\n",
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"total_magnetization": 39.9844636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.240000Z",
"spacegroup": 1
},
{
"id": "mp-1049305",
"created_at": "2022-09-04T14:45:56.771201Z",
"structure_string": "Ho2 Zn2 Sb4 O12\n1.0\n-5.558759 0.000000 0.000000\n0.462814 6.318649 0.000000\n-0.047255 -0.972893 -8.539848\nHo Zn Sb O\n2 2 4 12\ndirect\n0.963612 0.927932 0.251374 Ho\n0.446303 0.588274 0.742136 Ho\n0.469819 0.655834 0.257589 Zn\n0.977128 0.829692 0.782844 Zn\n0.019902 0.418276 0.008123 Sb\n0.980020 0.500022 0.477280 Sb\n0.485040 0.091612 0.518093 Sb\n0.516395 0.013806 0.004573 Sb\n0.817116 0.492414 0.682137 O\n0.942415 0.130601 0.067704 O\n0.807734 0.210355 0.402117 O\n0.668958 0.761518 0.090834 O\n0.743936 0.697156 0.407382 O\n0.657004 0.915911 0.792727 O\n0.351241 0.972649 0.312756 O\n0.284960 0.354633 0.533212 O\n0.319948 0.350974 0.899371 O\n0.231159 0.790458 0.929305 O\n0.182000 0.757078 0.587685 O\n0.135313 0.540805 0.252757 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ho",
"Zn",
"Sb",
"O"
],
"chemical_system": "Ho-O-Sb-Zn",
"density": 6.309454133603593,
"density_atomic": 0.06667726512327618,
"volume": 299.9523145261436,
"volume_molar": 9.031775296821147,
"formula_full": "Ho2 Zn2 Sb4 O12",
"formula_reduced": "HoZn(SbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -132.52836741,
"energy_per_atom": -6.6264183705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.28436741,
"band_gap": 1.4613,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.213000Z",
"spacegroup": 1
}
]
}