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{
"id": "mp-1196230",
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"structure_string": "Pb6 C12 N12 O16\n1.0\n3.517473 8.016270 0.000000\n-3.517473 8.016270 0.000000\n0.000000 6.002102 10.388197\nPb C N O\n6 12 12 16\ndirect\n0.701153 0.053933 0.063406 Pb\n0.053933 0.701153 0.563406 Pb\n0.917212 0.541417 0.290035 Pb\n0.541417 0.917212 0.790035 Pb\n0.563034 0.033983 0.427458 Pb\n0.033983 0.563034 0.927458 Pb\n0.463712 0.429201 0.236132 C\n0.429201 0.463712 0.736132 C\n0.594671 0.627270 0.127143 C\n0.627270 0.594671 0.627143 C\n0.682405 0.388838 0.326502 C\n0.388838 0.682405 0.826502 C\n0.034767 0.947073 0.226566 C\n0.947073 0.034767 0.726566 C\n0.167739 0.146681 0.121973 C\n0.146681 0.167739 0.621973 C\n0.944915 0.195056 0.029317 C\n0.195056 0.944915 0.529317 C\n0.471865 0.578734 0.135643 N\n0.578734 0.471865 0.635643 N\n0.561747 0.334767 0.335699 N\n0.334767 0.561747 0.835699 N\n0.693658 0.539831 0.222249 N\n0.539831 0.693658 0.722249 N\n0.160069 0.991929 0.218796 N\n0.991929 0.160069 0.718796 N\n0.933553 0.041681 0.131091 N\n0.041681 0.933553 0.631091 N\n0.067310 0.246084 0.021832 N\n0.246084 0.067310 0.521832 N\n0.375177 0.350498 0.244950 O\n0.350498 0.375177 0.744950 O\n0.629434 0.750855 0.023181 O\n0.750855 0.629434 0.523181 O\n0.788580 0.302164 0.408314 O\n0.302164 0.788580 0.908314 O\n0.000451 0.821052 0.327785 O\n0.821052 0.000451 0.827785 O\n0.255712 0.221598 0.116946 O\n0.221598 0.255712 0.616946 O\n0.836265 0.288686 0.947599 O\n0.288686 0.836265 0.447599 O\n0.894882 0.657723 0.778522 O\n0.657723 0.894882 0.278522 O\n0.701605 0.954031 0.572460 O\n0.954031 0.701605 0.072460 O\n",
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{
"id": "mp-770478",
"created_at": "2022-09-04T14:39:10.978505Z",
"structure_string": "Na12 Cu4 As2 C8 O32\n1.0\n0.000000 6.968390 6.968390\n6.968390 0.000000 6.968390\n6.968390 6.968390 0.000000\nNa Cu As C O\n12 4 2 8 32\ndirect\n0.288105 0.711895 0.288105 Na\n0.538105 0.961895 0.538105 Na\n0.961895 0.961895 0.538105 Na\n0.711895 0.711895 0.288105 Na\n0.288105 0.711895 0.711895 Na\n0.538105 0.961895 0.961895 Na\n0.538105 0.538105 0.961895 Na\n0.961895 0.538105 0.538105 Na\n0.711895 0.288105 0.288105 Na\n0.288105 0.288105 0.711895 Na\n0.961895 0.538105 0.961895 Na\n0.711895 0.288105 0.711895 Na\n0.125000 0.625000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.625000 0.125000 0.125000 Cu\n0.125000 0.125000 0.125000 Cu\n0.750000 0.750000 0.750000 As\n0.500000 0.500000 0.500000 As\n0.275553 0.908149 0.908149 C\n0.908149 0.908149 0.275553 C\n0.908149 0.275553 0.908149 C\n0.341851 0.341851 0.341851 C\n0.341851 0.974447 0.341851 C\n0.908149 0.908149 0.908149 C\n0.341851 0.341851 0.974447 C\n0.974447 0.341851 0.341851 C\n0.278340 0.765596 0.931179 O\n0.679028 0.679028 0.679028 O\n0.024886 0.765596 0.278340 O\n0.765596 0.931179 0.278340 O\n0.962917 0.679028 0.679028 O\n0.679028 0.679028 0.962917 O\n0.278340 0.024886 0.765596 O\n0.278340 0.931179 0.024886 O\n0.679028 0.962917 0.679028 O\n0.484404 0.225114 0.318821 O\n0.931179 0.278340 0.765596 O\n0.931179 0.024886 0.278340 O\n0.765596 0.278340 0.024886 O\n0.225114 0.318821 0.484404 O\n0.931179 0.765596 0.024886 O\n0.225114 0.971660 0.318821 O\n0.024886 0.278340 0.931179 O\n0.318821 0.484404 0.225114 O\n0.024886 0.931179 0.765596 O\n0.484404 0.971660 0.225114 O\n0.318821 0.225114 0.971660 O\n0.765596 0.024886 0.931179 O\n0.318821 0.971660 0.484404 O\n0.570972 0.287083 0.570972 O\n0.971660 0.318821 0.225114 O\n0.971660 0.225114 0.484404 O\n0.570972 0.570972 0.287083 O\n0.287083 0.570972 0.570972 O\n0.484404 0.318821 0.971660 O\n0.225114 0.484404 0.971660 O\n0.570972 0.570972 0.570972 O\n0.971660 0.484404 0.318821 O\n",
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"formula_full": "Na12 Cu4 As2 C8 O32",
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{
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"structure_string": "Tl3\n1.0\n8.303442 -1.825894 0.000000\n8.303442 1.825894 0.000000\n7.901935 0.000000 3.136951\nTl\n3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.220598 0.220598 0.220598 Tl\n0.779402 0.779402 0.779402 Tl\n",
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},
{
"id": "mp-1206832",
"created_at": "2022-09-04T14:39:10.993609Z",
"structure_string": "Bi2 Cl2 O1\n1.0\n3.406514 0.000000 0.000000\n0.000000 3.406514 0.000000\n0.000000 0.000000 12.988285\nBi Cl O\n2 2 1\ndirect\n0.500000 0.500000 0.165439 Bi\n0.500000 0.500000 0.834561 Bi\n0.500000 0.500000 0.635256 Cl\n0.500000 0.500000 0.364744 Cl\n0.500000 0.500000 0.000000 O\n",
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],
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"density": 5.562284876650503,
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{
"id": "mp-757519",
"created_at": "2022-09-04T14:39:10.996167Z",
"structure_string": "Li8 Co4 Si16 O40\n1.0\n7.068839 0.000000 0.000000\n0.000000 9.583920 0.000000\n0.000000 0.000000 14.276804\nLi Co Si O\n8 4 16 40\ndirect\n0.662001 0.089655 0.824176 Li\n0.063732 0.158626 0.532131 Li\n0.563732 0.341374 0.467869 Li\n0.162001 0.410345 0.175824 Li\n0.337999 0.589655 0.675824 Li\n0.936268 0.658626 0.967869 Li\n0.436268 0.841374 0.032131 Li\n0.837999 0.910345 0.324176 Li\n0.001637 0.193397 0.345854 Co\n0.501637 0.306603 0.654146 Co\n0.998363 0.693397 0.154146 Co\n0.498363 0.806603 0.845854 Co\n0.468612 0.026430 0.568482 Si\n0.241525 0.060621 0.898408 Si\n0.311244 0.100324 0.218319 Si\n0.733679 0.136787 0.175663 Si\n0.233679 0.363213 0.824337 Si\n0.811244 0.399676 0.781681 Si\n0.741525 0.439379 0.101592 Si\n0.968612 0.473570 0.431518 Si\n0.531388 0.526430 0.931518 Si\n0.758475 0.560621 0.601592 Si\n0.688756 0.600324 0.281681 Si\n0.266321 0.636787 0.324337 Si\n0.766321 0.863213 0.675663 Si\n0.188756 0.899676 0.718319 Si\n0.258475 0.939379 0.398408 Si\n0.031388 0.973570 0.068482 Si\n0.124678 0.985301 0.812536 O\n0.192447 0.988066 0.152193 O\n0.076007 0.029785 0.429331 O\n0.819692 0.016052 0.105332 O\n0.088011 0.081283 0.983832 O\n0.504219 0.137827 0.160294 O\n0.794838 0.100835 0.282022 O\n0.465171 0.189594 0.538963 O\n0.315896 0.212421 0.860247 O\n0.188287 0.237245 0.244617 O\n0.688287 0.262755 0.755383 O\n0.815896 0.287579 0.139753 O\n0.965171 0.310406 0.461037 O\n0.294838 0.399165 0.717978 O\n0.004219 0.362173 0.839706 O\n0.588011 0.418717 0.016168 O\n0.319692 0.483948 0.894668 O\n0.576007 0.470215 0.570669 O\n0.692447 0.511934 0.847807 O\n0.624678 0.514699 0.187464 O\n0.875322 0.485301 0.687464 O\n0.807553 0.488066 0.347807 O\n0.923993 0.529785 0.070669 O\n0.180308 0.516052 0.394668 O\n0.911989 0.581283 0.516168 O\n0.495781 0.637827 0.339706 O\n0.205162 0.600835 0.217978 O\n0.534829 0.689594 0.961037 O\n0.684104 0.712421 0.639753 O\n0.811713 0.737245 0.255383 O\n0.311713 0.762755 0.744617 O\n0.184104 0.787579 0.360247 O\n0.034829 0.810406 0.038963 O\n0.705162 0.899165 0.782022 O\n0.995781 0.862173 0.660294 O\n0.411989 0.918717 0.483832 O\n0.680308 0.983948 0.605332 O\n0.423993 0.970215 0.929331 O\n0.307553 0.011934 0.652193 O\n0.375322 0.014699 0.312536 O\n",
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{
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"structure_string": "Ba1 Si1 Au1\n1.0\n2.194340 -3.800708 0.000000\n2.194340 3.800708 0.000000\n0.000000 0.000000 5.017660\nBa Si Au\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.500000 Si\n0.000000 0.000000 0.500000 Au\n",
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{
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{
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"structure_string": "Li12 V4 P8 H4 O32\n1.0\n2.894037 -0.105621 4.742775\n-2.309670 12.415946 4.690530\n-7.314914 -0.096068 4.453388\nLi V P H O\n12 4 8 4 32\ndirect\n0.875354 0.249721 0.874380 Li\n0.375356 0.249725 0.374335 Li\n0.124687 0.750215 0.125651 Li\n0.624673 0.750226 0.625579 Li\n0.241961 0.379927 0.997964 Li\n0.741820 0.379910 0.497984 Li\n0.492815 0.880258 0.247493 Li\n0.992560 0.880246 0.747105 Li\n0.507297 0.119720 0.752944 Li\n0.007311 0.119722 0.252835 Li\n0.757969 0.620087 0.002008 Li\n0.258091 0.620078 0.502006 Li\n0.500525 0.000045 0.499860 V\n0.749465 0.499973 0.749970 V\n0.000255 0.000038 0.000338 V\n0.249913 0.500082 0.250258 V\n0.440346 0.123801 0.077535 P\n0.940563 0.123769 0.577476 P\n0.690523 0.624000 0.327978 P\n0.190606 0.623964 0.828063 P\n0.309322 0.376024 0.671947 P\n0.809267 0.376048 0.171965 P\n0.559766 0.876250 0.922662 P\n0.059594 0.876160 0.422402 P\n0.126363 0.249898 0.624557 H\n0.626562 0.249936 0.124567 H\n0.373657 0.750168 0.875464 H\n0.873746 0.750092 0.375426 H\n0.486614 0.028228 0.237480 O\n0.986750 0.028238 0.737407 O\n0.738837 0.528167 0.487482 O\n0.238834 0.528169 0.987531 O\n0.261130 0.471826 0.512489 O\n0.761135 0.471834 0.012428 O\n0.513200 0.971750 0.762612 O\n0.013376 0.971749 0.262514 O\n0.422394 0.229887 0.124447 O\n0.922688 0.229901 0.624361 O\n0.671352 0.730195 0.375000 O\n0.171314 0.730213 0.874970 O\n0.328553 0.269794 0.624947 O\n0.828333 0.269813 0.124882 O\n0.577133 0.770135 0.875729 O\n0.077356 0.769992 0.375534 O\n0.193911 0.130497 0.986511 O\n0.694066 0.130507 0.486456 O\n0.443043 0.630661 0.238443 O\n0.943065 0.630650 0.738444 O\n0.556813 0.369325 0.761542 O\n0.056804 0.369319 0.261536 O\n0.806799 0.869555 0.013084 O\n0.306060 0.869461 0.513411 O\n0.093352 0.380052 0.787087 O\n0.593324 0.380080 0.287037 O\n0.344120 0.880399 0.038224 O\n0.843528 0.880446 0.537445 O\n0.656319 0.119483 0.962430 O\n0.156403 0.119638 0.462049 O\n0.906503 0.619990 0.212856 O\n0.406523 0.619964 0.712883 O\n",
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{
"id": "mp-694954",
"created_at": "2022-09-04T14:39:11.007272Z",
"structure_string": "Ca18 La2 Ti18 Mn2 O60\n1.0\n5.434894 0.002900 0.000000\n0.002962 5.517432 0.000000\n0.000000 0.000000 38.542134\nCa La Ti Mn O\n18 2 18 2 60\ndirect\n0.011076 0.959897 0.150052 Ca\n0.011601 0.959299 0.350000 Ca\n0.011076 0.959897 0.549948 Ca\n0.012127 0.961433 0.748750 Ca\n0.012127 0.961433 0.951250 Ca\n0.488134 0.458889 0.350000 Ca\n0.487627 0.458970 0.149997 Ca\n0.487627 0.458970 0.550003 Ca\n0.488965 0.458132 0.748976 Ca\n0.488965 0.458132 0.951024 Ca\n0.513138 0.541025 0.050200 Ca\n0.511715 0.540893 0.250017 Ca\n0.513138 0.541025 0.649800 Ca\n0.511715 0.540893 0.449983 Ca\n0.988308 0.040432 0.250034 Ca\n0.989232 0.039857 0.050327 Ca\n0.988308 0.040432 0.449966 Ca\n0.989232 0.039857 0.649673 Ca\n0.506633 0.530339 0.850000 La\n0.991396 0.028530 0.850000 La\n0.006169 0.497349 0.001373 Ti\n0.997741 0.500537 0.100690 Ti\n0.999851 0.499682 0.200375 Ti\n0.999774 0.499946 0.300111 Ti\n0.999774 0.499946 0.399889 Ti\n0.999851 0.499682 0.499625 Ti\n0.000193 0.499664 0.796890 Ti\n0.000193 0.499664 0.903110 Ti\n0.497504 0.000009 0.099490 Ti\n0.499807 0.999938 0.299914 Ti\n0.499931 0.999476 0.500325 Ti\n0.507668 0.998564 0.999676 Ti\n0.499931 0.999476 0.199675 Ti\n0.499807 0.999938 0.400086 Ti\n0.497504 0.000009 0.600510 Ti\n0.507668 0.998564 0.700324 Ti\n0.006169 0.497349 0.698627 Ti\n0.997741 0.500537 0.599310 Ti\n0.498528 0.000121 0.901635 Mn\n0.498528 0.000121 0.798365 Mn\n0.083096 0.480685 0.050043 O\n0.081958 0.480573 0.249968 O\n0.081958 0.480573 0.450032 O\n0.083096 0.480685 0.649957 O\n0.069738 0.489404 0.850000 O\n0.215743 0.216651 0.191250 O\n0.215482 0.216215 0.108753 O\n0.215491 0.216356 0.308731 O\n0.215491 0.216356 0.391269 O\n0.215482 0.216215 0.591247 O\n0.215743 0.216651 0.508750 O\n0.212638 0.218277 0.708597 O\n0.211548 0.219979 0.791249 O\n0.212638 0.218277 0.991403 O\n0.211548 0.219979 0.908751 O\n0.283837 0.715714 0.108805 O\n0.284045 0.716285 0.191267 O\n0.284024 0.716009 0.308724 O\n0.284024 0.716009 0.391276 O\n0.283837 0.715714 0.591195 O\n0.277018 0.712795 0.908311 O\n0.283043 0.716355 0.708597 O\n0.277018 0.712795 0.791689 O\n0.284045 0.716285 0.508733 O\n0.283043 0.716355 0.991403 O\n0.417211 0.980505 0.050587 O\n0.417211 0.980505 0.649413 O\n0.418395 0.980657 0.250083 O\n0.418395 0.980657 0.449917 O\n0.433179 0.993563 0.850000 O\n0.581627 0.019577 0.350000 O\n0.581605 0.019411 0.150210 O\n0.581605 0.019411 0.549790 O\n0.586534 0.022296 0.747882 O\n0.586534 0.022296 0.952118 O\n0.714594 0.286903 0.009162 O\n0.716529 0.283722 0.091290 O\n0.715923 0.284122 0.291279 O\n0.716380 0.284148 0.208731 O\n0.716529 0.283722 0.608710 O\n0.715923 0.284122 0.408721 O\n0.716380 0.284148 0.491269 O\n0.714594 0.286903 0.690838 O\n0.724687 0.283548 0.808149 O\n0.724687 0.283548 0.891851 O\n0.784192 0.785282 0.009261 O\n0.784600 0.782947 0.091259 O\n0.784529 0.783591 0.208726 O\n0.784390 0.783742 0.291269 O\n0.784390 0.783742 0.408731 O\n0.784529 0.783591 0.491274 O\n0.784600 0.782947 0.608741 O\n0.784192 0.785282 0.690739 O\n0.780115 0.775565 0.891586 O\n0.780115 0.775565 0.808414 O\n0.917848 0.519344 0.149930 O\n0.918039 0.519635 0.350000 O\n0.917848 0.519344 0.550070 O\n0.915018 0.522780 0.749351 O\n0.915018 0.522780 0.950649 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
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"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O-Ti",
"density": 4.210667873026273,
"density_atomic": 0.08652394246269056,
"volume": 1155.7494625619997,
"volume_molar": 6.960085946842712,
"formula_full": "Ca18 La2 Ti18 Mn2 O60",
"formula_reduced": "Ca9LaTi9MnO30",
"formula_anonymous": "ABC9D9E30",
"energy": -852.62235154,
"energy_per_atom": -8.5262235154,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -808.0663515399999,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:41.863000Z",
"spacegroup": 6
},
{
"id": "mp-863426",
"created_at": "2022-09-04T14:39:11.021559Z",
"structure_string": "Li6 Mn2 P4 O16\n1.0\n4.819734 0.000011 -0.045004\n0.000019 9.048877 -0.000105\n-0.398835 -0.000078 6.591330\nLi Mn P O\n6 2 4 16\ndirect\n0.000022 0.500040 0.000103 Li\n0.499990 0.000091 0.499881 Li\n0.004794 0.133875 0.668158 Li\n0.495171 0.633820 0.831950 Li\n0.504814 0.366139 0.168253 Li\n0.995150 0.866194 0.331852 Li\n0.499745 0.999952 0.999824 Mn\n0.000226 0.500121 0.499992 Mn\n0.024809 0.177402 0.196775 P\n0.475164 0.677466 0.303201 P\n0.525071 0.322575 0.696902 P\n0.974929 0.822551 0.803112 P\n0.075596 0.345875 0.216108 O\n0.424522 0.845940 0.283873 O\n0.575722 0.154099 0.716153 O\n0.924384 0.654019 0.783806 O\n0.137013 0.091343 0.383396 O\n0.362920 0.591338 0.116669 O\n0.637285 0.408535 0.883613 O\n0.862670 0.908536 0.616439 O\n0.201342 0.350361 0.665453 O\n0.298664 0.850261 0.834496 O\n0.701014 0.149724 0.165464 O\n0.798980 0.649807 0.334476 O\n0.166266 0.123369 0.001922 O\n0.333733 0.623450 0.498102 O\n0.666659 0.376600 0.502053 O\n0.833345 0.876517 0.997972 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.07136508541497,
"density_atomic": 0.09745691649016226,
"volume": 287.3064427687536,
"volume_molar": 6.17928514145828,
"formula_full": "Li6 Mn2 P4 O16",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -203.46574206,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:38.840000Z",
"spacegroup": 14
},
{
"id": "mp-995206",
"created_at": "2022-09-04T14:39:11.029851Z",
"structure_string": "H8 C4 O4\n1.0\n4.317081 0.000000 0.000000\n0.000000 6.043258 0.000000\n0.000000 0.520848 6.722306\nH C O\n8 4 4\ndirect\n0.776226 0.909774 0.870885 H\n0.776226 0.090226 0.629115 H\n0.223774 0.090226 0.129115 H\n0.223774 0.909774 0.370885 H\n0.728486 0.431822 0.128272 H\n0.728486 0.568178 0.371728 H\n0.271514 0.568178 0.871728 H\n0.271514 0.431822 0.628272 H\n0.862949 0.500000 0.250000 C\n0.137051 0.500000 0.750000 C\n0.641258 0.000000 0.750000 C\n0.358742 0.000000 0.250000 C\n0.145570 0.500000 0.250000 O\n0.854430 0.500000 0.750000 O\n0.641227 0.000000 0.250000 O\n0.358773 0.000000 0.750000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.1371733391580925,
"density_atomic": 0.09123056658661402,
"volume": 175.37981620238705,
"volume_molar": 6.601012122710646,
"formula_full": "H8 C4 O4",
"formula_reduced": "H2CO",
"formula_anonymous": "ABC2",
"energy": -93.32217751,
"energy_per_atom": -5.832636094375,
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"updated_at": "2021-11-28T01:34:35.974000Z",
"spacegroup": 13
},
{
"id": "mp-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
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"elements": [
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"O",
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],
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"density": 6.450473584815776,
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"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
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"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
}
]
}