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{
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"results": [
{
"id": "mp-1245209",
"created_at": "2022-09-04T14:46:39.824361Z",
"structure_string": "Zn40 O40\n1.0\n10.086013 0.029464 0.276449\n0.025364 10.780636 0.139308\n0.276662 0.130688 9.987952\nZn O\n40 40\ndirect\n0.527587 0.583873 0.820147 Zn\n0.687174 0.483346 0.093106 Zn\n0.598617 0.349565 0.600929 Zn\n0.231861 0.081945 0.433084 Zn\n0.498738 0.136692 0.148250 Zn\n0.447806 0.878405 0.557330 Zn\n0.459035 0.405710 0.322284 Zn\n0.151882 0.560565 0.200688 Zn\n0.083682 0.518341 0.536747 Zn\n0.764064 0.190256 0.782043 Zn\n0.599554 0.691735 0.336945 Zn\n0.354381 0.577491 0.569113 Zn\n0.168118 0.307845 0.302679 Zn\n0.389031 0.812994 0.085314 Zn\n0.000775 0.637097 0.967508 Zn\n0.285488 0.768656 0.377198 Zn\n0.381551 0.119134 0.769630 Zn\n0.186802 0.411594 0.855193 Zn\n0.403638 0.546727 0.091226 Zn\n0.991413 0.094078 0.197108 Zn\n0.036006 0.177816 0.809297 Zn\n0.724487 0.970208 0.120310 Zn\n0.954925 0.334868 0.029103 Zn\n0.026953 0.746845 0.637792 Zn\n0.251578 0.806668 0.844213 Zn\n0.704411 0.743117 0.975366 Zn\n0.076341 0.854410 0.082369 Zn\n0.825911 0.492805 0.802382 Zn\n0.524578 0.888062 0.845225 Zn\n0.924780 0.212409 0.518747 Zn\n0.869936 0.454555 0.331287 Zn\n0.761234 0.845854 0.634891 Zn\n0.270758 0.304812 0.597160 Zn\n0.548190 0.272891 0.933266 Zn\n0.730245 0.237428 0.279943 Zn\n0.779587 0.966167 0.406145 Zn\n0.883784 0.760698 0.296922 Zn\n0.766072 0.557902 0.551202 Zn\n0.524509 0.106408 0.472747 Zn\n0.225912 0.112072 0.042516 Zn\n0.804650 0.596715 0.972507 O\n0.377138 0.924663 0.743532 O\n0.242434 0.918152 0.016737 O\n0.873705 0.326176 0.852164 O\n0.774538 0.342703 0.484318 O\n0.342003 0.937732 0.403415 O\n0.041753 0.169628 0.012628 O\n0.364632 0.143315 0.572317 O\n0.681711 0.141095 0.065779 O\n0.669734 0.780791 0.785293 O\n0.928359 0.577009 0.650855 O\n0.438087 0.410728 0.515321 O\n0.628171 0.971548 0.547780 O\n0.220240 0.473565 0.672722 O\n0.303726 0.415487 0.208310 O\n0.122063 0.233137 0.489853 O\n0.699921 0.848631 0.280907 O\n0.179539 0.685436 0.519542 O\n0.470375 0.707032 0.493581 O\n0.650613 0.503392 0.702101 O\n0.179255 0.132964 0.241949 O\n0.535156 0.217540 0.313082 O\n0.392719 0.675705 0.916589 O\n0.916539 0.936577 0.142341 O\n0.302866 0.690509 0.203208 O\n0.016989 0.694572 0.161853 O\n0.220363 0.238835 0.797300 O\n0.091897 0.476247 0.007461 O\n0.538552 0.445654 0.970957 O\n0.781130 0.613525 0.370999 O\n0.574628 0.867188 0.033236 O\n0.817647 0.371207 0.170710 O\n0.069131 0.759972 0.830901 O\n0.579639 0.215584 0.747417 O\n0.554509 0.550392 0.223561 O\n0.863114 0.122972 0.352517 O\n0.904711 0.838147 0.505353 O\n0.910995 0.111414 0.690558 O\n0.059740 0.462219 0.353031 O\n0.410003 0.140763 0.982048 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Zn",
"O"
],
"chemical_system": "O-Zn",
"density": 4.983603301179609,
"density_atomic": 0.07373185219725673,
"volume": 1085.012753863472,
"volume_molar": 8.167624412701327,
"formula_full": "Zn40 O40",
"formula_reduced": "ZnO",
"formula_anonymous": "AB",
"energy": -371.99244049,
"energy_per_atom": -4.649905506125,
"energy_above_hull": null,
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"energy_uncorrected": -344.51244049,
"band_gap": 1.2421,
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"total_magnetization": 0.0001144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.322000Z",
"spacegroup": 1
},
{
"id": "mp-1227798",
"created_at": "2022-09-04T14:46:39.908048Z",
"structure_string": "Ca8 Be5 Al3 Si18 H4 O56\n1.0\n-0.000130 -5.051946 -0.011956\n-11.739831 -2.526280 -0.011832\n-0.009778 -0.046372 -19.654910\nCa Be Al Si H O\n8 5 3 18 4 56\ndirect\n0.673970 0.168833 0.651541 Ca\n0.158923 0.166583 0.346127 Ca\n0.673990 0.169776 0.848934 Ca\n0.177348 0.163938 0.151592 Ca\n0.325479 0.833692 0.346765 Ca\n0.843009 0.831401 0.650891 Ca\n0.341359 0.838927 0.155916 Ca\n0.841941 0.832723 0.844039 Ca\n0.058518 0.249413 0.749945 Be\n0.694720 0.247989 0.249479 Be\n0.943381 0.752092 0.249728 Be\n0.307548 0.750547 0.749508 Be\n0.702239 0.000635 0.102913 Be\n0.405118 0.190713 0.499638 Al\n0.410066 0.188167 0.002108 Al\n0.595507 0.809309 0.499706 Al\n0.219149 0.999241 0.750634 Si\n0.775741 0.999496 0.246866 Si\n0.926539 0.427817 0.643055 Si\n0.645942 0.427346 0.356703 Si\n0.926050 0.427690 0.857152 Si\n0.646875 0.426723 0.142976 Si\n0.073283 0.572496 0.356735 Si\n0.354547 0.572012 0.643086 Si\n0.074503 0.573020 0.144499 Si\n0.353094 0.571995 0.855698 Si\n0.829731 0.339955 0.499902 Si\n0.828944 0.338873 0.999848 Si\n0.169591 0.660084 0.499886 Si\n0.166580 0.661394 0.999543 Si\n0.595354 0.815345 0.001887 Si\n0.277349 0.999981 0.605173 Si\n0.724624 0.000024 0.394373 Si\n0.278105 0.999526 0.896682 Si\n0.403387 0.321992 0.749796 H\n0.274809 0.322371 0.250132 H\n0.597950 0.677109 0.250425 H\n0.725226 0.677481 0.749621 H\n0.914174 0.308733 0.680551 O\n0.778108 0.308447 0.319746 O\n0.913295 0.309254 0.819639 O\n0.780482 0.309062 0.180408 O\n0.086538 0.691422 0.319533 O\n0.223185 0.690832 0.680710 O\n0.089056 0.692472 0.180072 O\n0.221798 0.692101 0.819842 O\n0.962437 0.999954 0.614829 O\n0.040440 0.999834 0.387086 O\n0.967109 0.994895 0.887393 O\n0.021846 0.998008 0.117874 O\n0.344444 0.115407 0.572711 O\n0.541730 0.114881 0.427761 O\n0.346935 0.114091 0.927801 O\n0.534643 0.112395 0.072440 O\n0.656581 0.885017 0.427766 O\n0.459596 0.884531 0.572705 O\n0.650139 0.883076 0.067509 O\n0.464863 0.883619 0.932406 O\n0.638120 0.262712 0.537200 O\n0.098962 0.262825 0.463598 O\n0.636269 0.263357 0.962001 O\n0.098013 0.263282 0.035296 O\n0.361584 0.737338 0.463540 O\n0.900839 0.737248 0.537186 O\n0.372920 0.740562 0.028552 O\n0.881225 0.740120 0.967557 O\n0.387714 0.241752 0.750339 O\n0.372032 0.242334 0.250571 O\n0.614959 0.757185 0.250366 O\n0.629285 0.757682 0.750270 O\n0.924623 0.416515 0.560113 O\n0.657171 0.416464 0.440094 O\n0.921610 0.418120 0.939948 O\n0.656867 0.417240 0.059522 O\n0.073541 0.583796 0.440066 O\n0.341336 0.583702 0.560159 O\n0.081205 0.587864 0.060986 O\n0.327105 0.586765 0.938548 O\n0.424443 0.999568 0.683919 O\n0.578272 0.999628 0.316583 O\n0.426380 0.994340 0.818160 O\n0.575449 0.994773 0.182545 O\n0.989385 0.117202 0.751343 O\n0.895492 0.116508 0.249694 O\n0.015801 0.882997 0.250048 O\n0.103962 0.881885 0.750239 O\n0.205503 0.467701 0.665268 O\n0.326394 0.467833 0.335233 O\n0.205916 0.467569 0.834645 O\n0.325874 0.467600 0.164552 O\n0.793967 0.532375 0.335194 O\n0.673572 0.532326 0.665281 O\n0.792608 0.533099 0.163845 O\n0.673716 0.532991 0.835258 O\n",
"nsites": 94,
"nelements": 6,
"elements": [
"Ca",
"Be",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Be-Ca-H-O-Si",
"density": 2.6384113042097,
"density_atomic": 0.08063826717643818,
"volume": 1165.6996521803485,
"volume_molar": 7.468092967354361,
"formula_full": "Ca8 Be5 Al3 Si18 H4 O56",
"formula_reduced": "Ca8Be5Al3Si18(HO14)4",
"formula_anonymous": "A3B4C5D8E18F56",
"energy": -734.4151048599999,
"energy_per_atom": -7.812926647446807,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -695.94310486,
"band_gap": 0.4000000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0003254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.046000Z",
"spacegroup": 1
},
{
"id": "mp-1226025",
"created_at": "2022-09-04T14:46:39.839686Z",
"structure_string": "K3 Zr4 Si12 H1 O44\n1.0\n7.415404 0.000000 0.000000\n-0.026121 10.376313 0.000000\n-0.642706 -0.014257 13.659445\nK Zr Si H O\n3 4 12 1 44\ndirect\n0.723391 0.305634 0.112717 K\n0.723361 0.195548 0.611747 K\n0.265648 0.693873 0.891648 K\n0.700009 0.778667 0.298390 Zr\n0.260578 0.289852 0.217039 Zr\n0.249002 0.204005 0.701148 Zr\n0.749023 0.705202 0.803047 Zr\n0.294218 0.203893 0.447841 Si\n0.720150 0.695053 0.052608 Si\n0.714209 0.780474 0.551324 Si\n0.278900 0.285672 0.946942 Si\n0.403217 0.596693 0.155896 Si\n0.589928 0.101165 0.332132 Si\n0.579071 0.393970 0.835733 Si\n0.422838 0.892898 0.671632 Si\n0.001210 0.073774 0.331143 Si\n0.005326 0.566783 0.165409 Si\n0.015158 0.915024 0.671046 Si\n0.985301 0.418506 0.826990 Si\n0.068135 0.861577 0.307207 H\n0.574762 0.947433 0.310435 O\n0.420834 0.442272 0.168076 O\n0.433739 0.047763 0.688776 O\n0.567930 0.549977 0.824478 O\n0.332893 0.054953 0.978939 O\n0.578151 0.516240 0.592679 O\n0.769237 0.062769 0.017901 O\n0.339250 0.577472 0.480928 O\n0.961948 0.913718 0.318864 O\n0.040380 0.419042 0.196415 O\n0.040543 0.070120 0.678437 O\n0.957997 0.572766 0.813872 O\n0.805302 0.135500 0.353812 O\n0.190784 0.638096 0.131501 O\n0.211798 0.845074 0.655696 O\n0.791712 0.349371 0.852274 O\n0.138759 0.090759 0.427451 O\n0.852772 0.569008 0.072720 O\n0.882105 0.881449 0.573729 O\n0.128059 0.399154 0.923552 O\n0.050943 0.001958 0.040487 O\n0.054747 0.521357 0.461979 O\n0.912862 0.017879 0.981038 O\n0.193755 0.532628 0.519325 O\n0.719207 0.726095 0.441479 O\n0.260498 0.229716 0.057863 O\n0.283252 0.253771 0.559380 O\n0.749482 0.757321 0.946933 O\n0.489572 0.671982 0.251497 O\n0.501573 0.184895 0.241939 O\n0.482715 0.319517 0.742135 O\n0.514488 0.815019 0.764866 O\n0.496026 0.138478 0.435817 O\n0.507841 0.649219 0.058362 O\n0.524397 0.855544 0.570635 O\n0.482389 0.347925 0.937351 O\n0.772976 0.796923 0.143949 O\n0.265945 0.316579 0.365867 O\n0.242904 0.172604 0.863261 O\n0.733731 0.664434 0.636754 O\n0.917804 0.654143 0.253409 O\n0.083504 0.135840 0.234942 O\n0.064869 0.346114 0.732850 O\n0.926896 0.848860 0.765706 O\n",
"nsites": 64,
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"elements": [
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"Zr",
"Si",
"H",
"O"
],
"chemical_system": "H-K-O-Si-Zr",
"density": 2.4081286015600893,
"density_atomic": 0.06089323397775287,
"volume": 1051.0198887348006,
"volume_molar": 9.88967142425079,
"formula_full": "K3 Zr4 Si12 H1 O44",
"formula_reduced": "K3Zr4Si12HO44",
"formula_anonymous": "AB3C4D12E44",
"energy": -493.32835064,
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"updated_at": "2021-11-28T01:37:43.347000Z",
"spacegroup": 1
},
{
"id": "mp-776969",
"created_at": "2022-09-04T14:46:39.919906Z",
"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n-5.061378 0.000000 0.000000\n-0.014516 -8.733749 0.000000\n1.697778 2.804657 19.281627\nLi Ti Cr O\n32 3 13 48\ndirect\n0.984289 0.168399 0.249388 Li\n0.874142 0.374133 0.374829 Li\n0.749744 0.252121 0.000608 Li\n0.742922 0.921135 0.000699 Li\n0.991345 0.169330 0.749919 Li\n0.752187 0.577321 0.500154 Li\n0.872410 0.375396 0.876074 Li\n0.749818 0.249894 0.499836 Li\n0.747376 0.922688 0.499448 Li\n0.626772 0.125406 0.124798 Li\n0.757700 0.578600 0.999981 Li\n0.510345 0.331142 0.249736 Li\n0.626202 0.126335 0.625242 Li\n0.501768 0.000144 0.249714 Li\n0.493963 0.669659 0.249296 Li\n0.516639 0.334212 0.750734 Li\n0.372738 0.875371 0.375588 Li\n0.500097 0.000157 0.750141 Li\n0.255313 0.749000 0.999307 Li\n0.482906 0.665671 0.749321 Li\n0.243618 0.420142 0.999752 Li\n0.373971 0.873991 0.874901 Li\n0.255453 0.078583 0.499092 Li\n0.250048 0.749599 0.499858 Li\n0.123194 0.624222 0.125046 Li\n0.244743 0.421772 0.500695 Li\n0.009681 0.832325 0.250493 Li\n0.253040 0.077929 0.000204 Li\n0.127485 0.624366 0.623916 Li\n0.001183 0.498036 0.250138 Li\n0.008644 0.830704 0.750431 Li\n0.000025 0.500290 0.750014 Li\n0.868319 0.711201 0.873061 Ti\n0.369138 0.211426 0.372980 Ti\n0.131284 0.288570 0.627129 Ti\n0.879435 0.703264 0.375959 Cr\n0.869389 0.038084 0.374367 Cr\n0.880203 0.047707 0.876023 Cr\n0.629213 0.796667 0.125837 Cr\n0.620109 0.461392 0.125366 Cr\n0.620554 0.797084 0.623788 Cr\n0.630917 0.461888 0.625114 Cr\n0.379733 0.547953 0.375239 Cr\n0.368843 0.537844 0.875096 Cr\n0.380342 0.202839 0.876524 Cr\n0.122676 0.952865 0.124284 Cr\n0.129715 0.288434 0.124542 Cr\n0.120441 0.952225 0.624434 Cr\n0.964040 0.100956 0.068460 O\n0.933887 0.786868 0.068719 O\n0.925911 0.427279 0.068626 O\n0.965481 0.103772 0.568954 O\n0.816382 0.963688 0.181308 O\n0.824077 0.323279 0.181388 O\n0.935416 0.787847 0.568566 O\n0.919420 0.428964 0.567614 O\n0.785310 0.649451 0.181702 O\n0.715639 0.858844 0.319832 O\n0.813813 0.958874 0.681308 O\n0.827269 0.321015 0.684074 O\n0.687076 0.541088 0.318675 O\n0.672817 0.178770 0.315799 O\n0.782175 0.641186 0.679888 O\n0.712318 0.860400 0.818476 O\n0.468761 0.604351 0.069424 O\n0.564801 0.712282 0.431239 O\n0.580157 0.070809 0.432104 O\n0.674143 0.533017 0.819068 O\n0.686760 0.174393 0.818265 O\n0.433070 0.922339 0.067775 O\n0.416227 0.283307 0.068760 O\n0.534895 0.396234 0.430981 O\n0.462029 0.611775 0.568568 O\n0.568218 0.712344 0.931171 O\n0.566449 0.074191 0.933081 O\n0.317680 0.827195 0.182243 O\n0.333557 0.466661 0.181322 O\n0.433836 0.925490 0.567288 O\n0.431941 0.287387 0.569069 O\n0.537134 0.387943 0.931678 O\n0.280538 0.145085 0.180626 O\n0.213090 0.360505 0.318138 O\n0.313347 0.825535 0.682077 O\n0.325762 0.467120 0.681136 O\n0.186673 0.674613 0.317612 O\n0.173548 0.032720 0.318545 O\n0.287728 0.139763 0.681871 O\n0.217719 0.358911 0.820298 O\n0.066318 0.574699 0.432464 O\n0.068161 0.212604 0.430788 O\n0.172607 0.679106 0.816205 O\n0.186092 0.041288 0.818966 O\n0.037609 0.888511 0.431111 O\n0.080814 0.571243 0.932707 O\n0.064340 0.212559 0.931565 O\n0.034894 0.896222 0.931371 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.5255474808560017,
"density_atomic": 0.11263103531953148,
"volume": 852.3405625070423,
"volume_molar": 5.346786294661444,
"formula_full": "Li32 Ti3 Cr13 O48",
"formula_reduced": "Li32Ti3Cr13O48",
"formula_anonymous": "A3B13C32D48",
"energy": -675.6597617,
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"updated_at": "2021-11-28T01:37:43.874000Z",
"spacegroup": 1
},
{
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"structure_string": "Li3 Mn4 P6 O24\n1.0\n3.874473 2.651017 6.911062\n-4.296920 7.348743 -0.262017\n-0.382057 -4.765705 6.984287\nLi Mn P O\n3 4 6 24\ndirect\n0.012611 0.492756 0.979723 Li\n0.753034 0.640249 0.489444 Li\n0.486573 0.015813 0.015176 Li\n0.359289 0.856452 0.717176 Mn\n0.140956 0.649182 0.285010 Mn\n0.863023 0.353448 0.718120 Mn\n0.635290 0.145539 0.283570 Mn\n0.747438 0.971292 0.512693 P\n0.455407 0.528509 0.785037 P\n0.038053 0.251132 0.218468 P\n0.955123 0.751490 0.791089 P\n0.553970 0.462495 0.209846 P\n0.253693 0.034444 0.487775 P\n0.127388 0.795714 0.799980 O\n0.320504 0.978246 0.595756 O\n0.188330 0.884818 0.356914 O\n0.258187 0.552036 0.973429 O\n0.589043 0.937144 0.678474 O\n0.458423 0.719513 0.804002 O\n0.031834 0.434564 0.213898 O\n0.761970 0.919013 0.979609 O\n0.004376 0.297442 0.433341 O\n0.090826 0.230956 0.675684 O\n0.377198 0.526874 0.216356 O\n0.553579 0.603696 0.409405 O\n0.472455 0.376486 0.573917 O\n0.622054 0.477113 0.798036 O\n0.909368 0.769618 0.328704 O\n0.972195 0.707779 0.581096 O\n0.233249 0.096858 0.036208 O\n0.942296 0.579817 0.811866 O\n0.553530 0.265483 0.178024 O\n0.418027 0.054602 0.311547 O\n0.747783 0.438278 0.018402 O\n0.808523 0.120790 0.645862 O\n0.687047 0.018131 0.393953 O\n0.870522 0.201134 0.194795 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0951829124318038,
"density_atomic": 0.08510159836714788,
"volume": 434.7744426652656,
"volume_molar": 7.076413223191294,
"formula_full": "Li3 Mn4 P6 O24",
"formula_reduced": "Li3Mn4(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -282.81881633,
"energy_per_atom": -7.6437517927027026,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -259.65881633,
"band_gap": 0.0132999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0002266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.887000Z",
"spacegroup": 1
},
{
"id": "mp-1247573",
"created_at": "2022-09-04T14:46:40.925368Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n11.077813 -0.028278 -0.167817\n-0.036263 15.561633 -0.043267\n-0.164800 -0.026235 11.220544\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.998886 0.114412 0.516849 Sr\n0.511589 0.377688 0.001766 Sr\n0.247221 0.385911 0.247908 Sr\n0.229161 0.123868 0.243620 Sr\n0.980286 0.121015 0.020776 Ca\n0.992284 0.614149 0.516238 Ca\n0.982893 0.615772 0.020034 Ca\n0.539466 0.129977 0.478131 Ca\n0.546279 0.121103 0.983302 Ca\n0.546088 0.629820 0.481456 Ca\n0.549634 0.628184 0.978667 Ca\n0.515780 0.375067 0.482599 Ca\n0.526875 0.870790 0.987870 Ca\n0.516945 0.870292 0.476688 Ca\n0.963593 0.385192 0.007931 Ca\n0.955497 0.387047 0.508948 Ca\n0.956872 0.878419 0.005721 Ca\n0.952740 0.880705 0.514551 Ca\n0.236653 0.397763 0.743089 Ca\n0.239227 0.882633 0.283923 Ca\n0.236035 0.891916 0.751539 Ca\n0.760684 0.385709 0.255838 Ca\n0.773799 0.374189 0.767362 Ca\n0.747472 0.867689 0.255290 Ca\n0.747423 0.869991 0.752584 Ca\n0.227828 0.114049 0.739457 Ca\n0.226623 0.619924 0.245978 Ca\n0.224788 0.619690 0.740009 Ca\n0.769374 0.115879 0.250350 Ca\n0.778285 0.122720 0.754412 Ca\n0.779008 0.622126 0.253535 Ca\n0.783609 0.621311 0.756078 Ca\n0.989165 0.990376 0.266275 Ti\n0.245973 0.974003 0.025207 Ti\n0.259570 0.244501 0.944124 Ti\n0.984500 0.253229 0.278431 Ti\n0.992198 0.995429 0.758634 Mn\n0.998888 0.498405 0.259815 Mn\n0.998387 0.497438 0.757211 Mn\n0.503269 0.992125 0.227067 Mn\n0.504696 0.986305 0.726869 Mn\n0.506120 0.503520 0.235813 Mn\n0.502839 0.487799 0.731724 Mn\n0.245957 0.998733 0.517829 Mn\n0.232859 0.517422 0.017040 Mn\n0.244508 0.503923 0.514698 Mn\n0.749680 0.999314 0.993651 Mn\n0.737393 0.001664 0.499432 Mn\n0.747872 0.501985 0.998579 Mn\n0.743085 0.503224 0.501280 Mn\n0.272674 0.249280 0.469683 Mn\n0.271200 0.739043 0.949998 Mn\n0.272277 0.739089 0.463364 Mn\n0.755908 0.247509 0.005599 Mn\n0.745395 0.249626 0.509608 Mn\n0.758577 0.747869 0.001854 Mn\n0.754954 0.747893 0.503996 Mn\n0.997067 0.252539 0.767439 Mn\n0.996973 0.751037 0.268207 Mn\n0.999881 0.754746 0.763439 Mn\n0.522727 0.252673 0.252267 Mn\n0.506909 0.253722 0.757262 Mn\n0.507985 0.745333 0.246298 Mn\n0.509958 0.745679 0.749143 Mn\n0.594399 0.248113 0.098536 O\n0.568116 0.255417 0.592863 O\n0.594651 0.755196 0.092163 O\n0.587653 0.756902 0.591516 O\n0.403603 0.204437 0.351167 O\n0.392300 0.188361 0.875334 O\n0.399140 0.677693 0.352249 O\n0.400626 0.676768 0.851224 O\n0.906460 0.237627 0.413489 O\n0.904339 0.238773 0.920231 O\n0.904921 0.735913 0.421553 O\n0.909563 0.737522 0.918934 O\n0.148776 0.253897 0.324623 O\n0.176621 0.256608 0.797036 O\n0.165665 0.750645 0.310387 O\n0.172976 0.755883 0.792019 O\n0.655229 0.218694 0.349368 O\n0.657564 0.228592 0.858052 O\n0.658232 0.728830 0.354002 O\n0.660460 0.726443 0.853479 O\n0.860911 0.266823 0.153283 O\n0.863034 0.269004 0.652378 O\n0.861012 0.773425 0.150448 O\n0.858849 0.775794 0.650371 O\n0.354995 0.518795 0.143216 O\n0.350884 0.514986 0.660159 O\n0.362716 0.034153 0.115726 O\n0.347922 0.006178 0.661569 O\n0.853876 0.487605 0.139629 O\n0.848699 0.482120 0.643671 O\n0.865482 0.976427 0.154259 O\n0.839457 0.981703 0.642393 O\n0.156719 0.005015 0.366663 O\n0.196770 0.009680 0.878853 O\n0.162270 0.506699 0.363565 O\n0.160168 0.506842 0.861860 O\n0.633651 0.022586 0.348964 O\n0.626074 0.025463 0.834231 O\n0.637517 0.526415 0.352567 O\n0.628797 0.517334 0.846605 O\n0.886142 0.009795 0.396329 O\n0.896589 0.014965 0.899967 O\n0.888304 0.514854 0.396136 O\n0.889845 0.513825 0.892094 O\n0.097851 0.476123 0.120655 O\n0.096460 0.474971 0.619473 O\n0.114102 0.967095 0.121225 O\n0.097740 0.975132 0.624626 O\n0.605229 0.504253 0.093759 O\n0.587559 0.497305 0.584346 O\n0.604967 0.989823 0.083806 O\n0.582258 0.994606 0.576199 O\n0.983252 0.375926 0.293430 O\n0.995957 0.373087 0.798256 O\n0.002240 0.873429 0.303708 O\n0.006603 0.876980 0.803495 O\n0.482679 0.375819 0.268156 O\n0.447988 0.377339 0.788412 O\n0.456158 0.871229 0.275578 O\n0.472371 0.872586 0.786880 O\n0.995074 0.122608 0.235990 O\n0.007340 0.125496 0.737776 O\n0.998326 0.628396 0.229994 O\n0.999867 0.631128 0.725456 O\n0.175076 0.177462 0.040103 O\n0.232434 0.130531 0.533971 O\n0.197221 0.641365 0.038159 O\n0.209888 0.630461 0.534824 O\n0.758503 0.121746 0.038575 O\n0.746941 0.125706 0.542606 O\n0.760484 0.628056 0.035428 O\n0.754546 0.625634 0.544133 O\n0.299952 0.378803 0.498620 O\n0.287990 0.348217 0.014658 O\n0.296080 0.872940 0.492735 O\n0.303714 0.864529 0.004322 O\n0.737765 0.375563 0.467086 O\n0.746985 0.373333 0.976683 O\n0.739134 0.874213 0.465508 O\n0.745894 0.874336 0.961356 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.8488750138511585,
"density_atomic": 0.07446316808668049,
"volume": 1933.8419744963528,
"volume_molar": 8.087408734731504,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.54997389,
"energy_per_atom": -7.851041485347222,
"energy_above_hull": null,
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"energy_uncorrected": -1028.88597389,
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"updated_at": "2021-11-28T01:37:42.939000Z",
"spacegroup": 1
},
{
"id": "mp-761265",
"created_at": "2022-09-04T14:46:41.340912Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.251825 0.000000 0.000000\n-0.147646 9.132946 0.000000\n-2.384973 -4.549294 10.265456\nLi Fe B O\n2 8 8 24\ndirect\n0.510360 0.844682 0.340131 Li\n0.229876 0.590746 0.836927 Li\n0.984901 0.979448 0.625469 Fe\n0.732515 0.051517 0.114487 Fe\n0.511581 0.517056 0.371182 Fe\n0.765004 0.437694 0.877008 Fe\n0.226203 0.551692 0.119808 Fe\n0.491300 0.468878 0.621503 Fe\n0.020421 0.027666 0.368496 Fe\n0.262110 0.945448 0.875004 Fe\n0.979185 0.308886 0.626322 B\n0.743052 0.734986 0.128667 B\n0.532830 0.182646 0.374165 B\n0.763251 0.758800 0.873033 B\n0.469462 0.804636 0.615570 B\n0.236745 0.226749 0.128577 B\n0.018662 0.693860 0.375814 B\n0.261677 0.271313 0.863646 B\n0.978112 0.205401 0.123410 O\n0.893495 0.886050 0.174477 O\n0.858489 0.599298 0.062666 O\n0.855213 0.573081 0.367823 O\n0.937416 0.850444 0.416106 O\n0.754204 0.157208 0.323924 O\n0.753120 0.341202 0.673051 O\n0.506569 0.728731 0.154013 O\n0.369100 0.381102 0.183454 O\n0.526607 0.643597 0.569293 O\n0.637527 0.918357 0.614949 O\n0.372399 0.096331 0.077206 O\n0.638426 0.894043 0.926165 O\n0.382618 0.058197 0.372833 O\n0.467876 0.339105 0.427990 O\n0.599576 0.608844 0.823759 O\n0.521586 0.282908 0.868978 O\n0.262155 0.675687 0.344212 O\n0.240148 0.838550 0.657189 O\n0.023375 0.150419 0.563173 O\n0.155570 0.431936 0.647021 O\n0.142663 0.414663 0.907188 O\n0.111150 0.125134 0.816395 O\n0.013144 0.759014 0.864595 O\n",
"nsites": 42,
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"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1401711446649903,
"density_atomic": 0.08530017232106464,
"volume": 492.3788411811709,
"volume_molar": 7.059939735330229,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.34486031999995,
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"updated_at": "2021-11-28T01:37:44.767000Z",
"spacegroup": 1
}
]
}