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{
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"results": [
{
"id": "mp-1045744",
"created_at": "2022-09-04T14:42:09.179822Z",
"structure_string": "Mn4 Al1 Cu3 O12\n1.0\n-3.648233 3.648233 3.648233\n3.648233 -3.648233 3.648233\n3.648233 3.648233 -3.648233\nMn Al Cu O\n4 1 3 12\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.293379 0.122335 0.828956 O\n0.706621 0.877665 0.171044 O\n0.706621 0.535577 0.828956 O\n0.464423 0.171044 0.293379 O\n0.171044 0.293379 0.464423 O\n0.828956 0.293379 0.122335 O\n0.877665 0.171044 0.706621 O\n0.828956 0.706621 0.535577 O\n0.293379 0.464423 0.171044 O\n0.535577 0.828956 0.706621 O\n0.171044 0.706621 0.877665 O\n0.122335 0.828956 0.293379 O\n",
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"spacegroup": 204
},
{
"id": "mp-1212007",
"created_at": "2022-09-04T14:42:09.190873Z",
"structure_string": "Mo8 H4 N4 O26\n1.0\n8.194690 0.000000 0.000000\n2.031698 9.581024 0.000000\n3.180144 3.488421 8.638341\nMo H N O\n8 4 4 26\ndirect\n0.773709 0.718282 0.392706 Mo\n0.226291 0.281718 0.607294 Mo\n0.844347 0.911907 0.992808 Mo\n0.155653 0.088093 0.007192 Mo\n0.184091 0.707180 0.155114 Mo\n0.815909 0.292820 0.844886 Mo\n0.251276 0.887981 0.780051 Mo\n0.748724 0.112019 0.219949 Mo\n0.056576 0.401258 0.402673 H\n0.943424 0.598742 0.597327 H\n0.747174 0.810916 0.835513 H\n0.252826 0.189084 0.164487 H\n0.180062 0.891805 0.469428 N\n0.819938 0.108195 0.530572 N\n0.636277 0.531612 0.167645 N\n0.363723 0.468388 0.832355 N\n0.381019 0.404304 0.503917 O\n0.618981 0.595696 0.496083 O\n0.050734 0.776963 0.935382 O\n0.949266 0.223037 0.064618 O\n0.279269 0.711801 0.284766 O\n0.720731 0.288199 0.715234 O\n0.296778 0.562548 0.098032 O\n0.703222 0.437452 0.901968 O\n0.295800 0.891542 0.968588 O\n0.704200 0.108458 0.031412 O\n0.115375 0.893571 0.594009 O\n0.884625 0.106429 0.405991 O\n0.722384 0.786676 0.175736 O\n0.277616 0.213324 0.824264 O\n0.729921 0.905273 0.852319 O\n0.270079 0.094727 0.147681 O\n0.972107 0.610683 0.295242 O\n0.027893 0.389317 0.704758 O\n0.013480 0.075797 0.851118 O\n0.986520 0.924203 0.148882 O\n0.422184 0.772699 0.725460 O\n0.577816 0.227301 0.274540 O\n0.109421 0.301929 0.459086 O\n0.890579 0.698071 0.540914 O\n0.675093 0.911831 0.378175 O\n0.324907 0.088169 0.621825 O\n",
"nsites": 42,
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"elements": [
"Mo",
"H",
"N",
"O"
],
"chemical_system": "H-Mo-N-O",
"density": 3.044682943704453,
"density_atomic": 0.061926208307267444,
"volume": 678.226572368246,
"volume_molar": 9.724704490414057,
"formula_full": "Mo8 H4 N4 O26",
"formula_reduced": "Mo4H2N2O13",
"formula_anonymous": "A2B2C4D13",
"energy": -311.76028801,
"energy_per_atom": -7.4228640002380954,
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"updated_at": "2021-11-28T01:35:39.666000Z",
"spacegroup": 2
},
{
"id": "mp-695616",
"created_at": "2022-09-04T14:42:09.191354Z",
"structure_string": "Ca12 Ti2 Al10 Si12 O50 F10\n1.0\n5.404927 0.000000 0.000000\n-1.464659 5.205114 0.000000\n-1.123302 -1.473247 38.462201\nCa Ti Al Si O F\n12 2 10 12 50 10\ndirect\n0.955558 0.284602 0.043462 Ca\n0.464063 0.790335 0.209169 Ca\n0.962700 0.289434 0.375436 Ca\n0.462594 0.789348 0.542052 Ca\n0.540784 0.214142 0.126621 Ca\n0.961596 0.288377 0.708238 Ca\n0.039513 0.712921 0.292181 Ca\n0.460096 0.792168 0.871881 Ca\n0.539351 0.212620 0.458732 Ca\n0.039219 0.712605 0.625318 Ca\n0.538856 0.211905 0.790809 Ca\n0.030657 0.702357 0.955883 Ca\n0.249602 0.240848 0.912768 Ti\n0.478874 0.495630 0.997479 Ti\n0.751364 0.747953 0.084972 Al\n0.001563 0.000821 0.167406 Al\n0.250317 0.250606 0.250339 Al\n0.500163 0.499880 0.333475 Al\n0.749713 0.749985 0.416722 Al\n0.999884 0.999659 0.500022 Al\n0.249560 0.249800 0.583296 Al\n0.499655 0.499605 0.666486 Al\n0.749596 0.749906 0.749452 Al\n0.006567 0.001029 0.832591 Al\n0.190636 0.562394 0.126255 Si\n0.688893 0.061832 0.291834 Si\n0.188599 0.561547 0.458343 Si\n0.309604 0.936588 0.044890 Si\n0.688469 0.061484 0.624870 Si\n0.812623 0.439573 0.208745 Si\n0.187904 0.560349 0.790114 Si\n0.311582 0.938661 0.375008 Si\n0.689266 0.060198 0.959034 Si\n0.811501 0.438571 0.541615 Si\n0.311057 0.938203 0.707980 Si\n0.813002 0.441916 0.872006 Si\n0.305981 0.165253 0.017468 O\n0.913245 0.503878 0.103614 O\n0.809377 0.677172 0.182874 O\n0.426611 0.559085 0.100063 O\n0.248553 0.839485 0.148737 O\n0.412394 0.004311 0.268930 O\n0.244289 0.661498 0.022078 O\n0.308285 0.176517 0.349145 O\n0.076846 0.949412 0.070552 O\n0.926517 0.058562 0.265902 O\n0.746354 0.338319 0.314610 O\n0.912142 0.503985 0.435381 O\n0.590238 0.996304 0.066111 O\n0.755066 0.163290 0.185877 O\n0.808202 0.676507 0.515765 O\n0.573699 0.441729 0.234435 O\n0.426516 0.558252 0.432441 O\n0.194168 0.324437 0.151844 O\n0.245969 0.837992 0.481136 O\n0.411938 0.003794 0.601948 O\n0.089188 0.497071 0.231517 O\n0.253990 0.662312 0.352089 O\n0.308163 0.176360 0.682176 O\n0.072920 0.941023 0.400760 O\n0.926462 0.058075 0.599009 O\n0.691263 0.823121 0.317523 O\n0.745913 0.337955 0.647626 O\n0.910882 0.501757 0.767548 O\n0.588138 0.996009 0.397829 O\n0.753882 0.162224 0.518687 O\n0.798378 0.671512 0.845981 O\n0.572895 0.440940 0.567379 O\n0.425425 0.555046 0.764461 O\n0.190971 0.322928 0.484058 O\n0.246620 0.837241 0.812654 O\n0.410927 0.994146 0.937480 O\n0.088047 0.495917 0.564436 O\n0.253323 0.661826 0.685094 O\n0.192836 0.053235 0.873631 O\n0.072969 0.941082 0.733752 O\n0.910802 0.048618 0.931494 O\n0.690855 0.823191 0.650623 O\n0.755245 0.337883 0.981377 O\n0.587504 0.995692 0.730791 O\n0.750389 0.161618 0.850740 O\n0.593211 0.452042 0.900920 O\n0.301468 0.449322 0.958432 O\n0.190274 0.325934 0.816424 O\n0.088094 0.506478 0.895180 O\n0.706393 0.838058 0.986818 O\n0.703432 0.559332 0.044193 F\n0.193925 0.056855 0.208819 F\n0.806532 0.943768 0.126080 F\n0.693104 0.556628 0.374991 F\n0.306862 0.443406 0.291798 F\n0.193062 0.056619 0.541559 F\n0.806630 0.943115 0.458270 F\n0.694029 0.557411 0.707692 F\n0.306458 0.443032 0.624808 F\n0.807169 0.943588 0.790906 F\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Ca",
"Ti",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si-Ti",
"density": 3.335397666148229,
"density_atomic": 0.08871907836050527,
"volume": 1082.0671469321298,
"volume_molar": 6.787875698538426,
"formula_full": "Ca12 Ti2 Al10 Si12 O50 F10",
"formula_reduced": "Ca6TiAl5Si6(O5F)5",
"formula_anonymous": "AB5C5D6E6F25",
"energy": -748.1815053,
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"updated_at": "2021-11-28T01:35:41.305000Z",
"spacegroup": 1
},
{
"id": "mp-773607",
"created_at": "2022-09-04T14:42:09.200610Z",
"structure_string": "Li4 Ti4 Ni4 O16\n1.0\n3.004048 5.010067 -0.139625\n0.000005 3.076921 9.541620\n3.004052 -5.010069 0.139629\nLi Ti Ni O\n4 4 4 16\ndirect\n0.314311 0.064142 0.185687 Li\n0.814313 0.564142 0.685689 Li\n0.185689 0.435858 0.314313 Li\n0.685687 0.935858 0.814311 Li\n0.750000 0.250000 0.750000 Ti\n0.250000 0.750000 0.250000 Ti\n0.000002 0.000000 0.500001 Ti\n0.499998 0.500000 0.999998 Ti\n0.250003 0.750001 0.750005 Ni\n0.249996 0.250000 0.749995 Ni\n0.750003 0.250000 0.250004 Ni\n0.749998 0.750000 0.249998 Ni\n0.659440 0.131508 0.396269 O\n0.159445 0.631507 0.896277 O\n0.103723 0.131507 0.840555 O\n0.603731 0.631508 0.340559 O\n0.396277 0.368493 0.659445 O\n0.896269 0.868492 0.159440 O\n0.840560 0.368492 0.103730 O\n0.340555 0.868493 0.603723 O\n0.879136 0.359442 0.620864 O\n0.379136 0.859442 0.120864 O\n0.108761 0.130175 0.391235 O\n0.608764 0.630176 0.891239 O\n0.620864 0.140558 0.879136 O\n0.120864 0.640558 0.379136 O\n0.391239 0.369825 0.108765 O\n0.891235 0.869824 0.608761 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.068332988235677,
"density_atomic": 0.09662055417507345,
"volume": 289.7934113404573,
"volume_molar": 6.232773980045765,
"formula_full": "Li4 Ti4 Ni4 O16",
"formula_reduced": "LiTiNiO4",
"formula_anonymous": "ABCD4",
"energy": -206.85630325,
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"updated_at": "2021-11-28T01:35:33.970000Z",
"spacegroup": 74
},
{
"id": "mp-757603",
"created_at": "2022-09-04T14:42:09.202672Z",
"structure_string": "Na13 Ti24 O54\n1.0\n8.864379 0.000000 0.000000\n-0.003504 10.734241 0.000000\n-4.423161 -2.567594 11.371893\nNa Ti O\n13 24 54\ndirect\n0.683444 0.900115 0.715441 Na\n0.801780 0.604379 0.272545 Na\n0.471465 0.604367 0.273623 Na\n0.137009 0.595035 0.275217 Na\n0.912243 0.695603 0.858757 Na\n0.286770 0.706932 0.853751 Na\n0.754636 0.304987 0.140191 Na\n0.386538 0.301298 0.141344 Na\n0.864754 0.396694 0.726933 Na\n0.529965 0.406439 0.726256 Na\n0.194881 0.396630 0.725242 Na\n0.956507 0.099176 0.285515 Na\n0.327953 0.098645 0.285064 Na\n0.894547 0.808551 0.122091 Ti\n0.562186 0.818220 0.125823 Ti\n0.227128 0.808420 0.120245 Ti\n0.713152 0.883017 0.428961 Ti\n0.381802 0.876750 0.430576 Ti\n0.049853 0.875525 0.433448 Ti\n0.005416 0.490550 0.009748 Ti\n0.662593 0.510998 0.991711 Ti\n0.333039 0.501015 0.998494 Ti\n0.943073 0.627696 0.555923 Ti\n0.609664 0.620071 0.551903 Ti\n0.281637 0.629845 0.559805 Ti\n0.721324 0.369172 0.440223 Ti\n0.385926 0.375586 0.444205 Ti\n0.057815 0.378833 0.447453 Ti\n0.001474 0.007766 0.006248 Ti\n0.663419 0.993760 0.994124 Ti\n0.330416 0.998406 0.997093 Ti\n0.953625 0.118527 0.570411 Ti\n0.617544 0.125374 0.568546 Ti\n0.286415 0.118905 0.572645 Ti\n0.772150 0.194009 0.879155 Ti\n0.439179 0.187781 0.878055 Ti\n0.104567 0.184702 0.874324 Ti\n0.744712 0.942422 0.148529 O\n0.405920 0.943739 0.150897 O\n0.075736 0.944503 0.152736 O\n0.872407 0.991332 0.407228 O\n0.533643 0.992116 0.405318 O\n0.203729 0.991086 0.406099 O\n0.971728 0.782712 0.274210 O\n0.635895 0.782413 0.274548 O\n0.303580 0.781142 0.274036 O\n0.696129 0.695587 0.062424 O\n0.365589 0.695786 0.059772 O\n0.029419 0.693762 0.059675 O\n0.906197 0.778032 0.481190 O\n0.577531 0.782621 0.486033 O\n0.241870 0.778811 0.483989 O\n0.813517 0.876996 0.952700 O\n0.478269 0.875317 0.959242 O\n0.144589 0.874558 0.957039 O\n0.825423 0.678897 0.655583 O\n0.496905 0.681030 0.653493 O\n0.160046 0.672375 0.656539 O\n0.886802 0.489710 0.109856 O\n0.551440 0.482952 0.106268 O\n0.224833 0.487641 0.112281 O\n0.714044 0.550658 0.429472 O\n0.381340 0.552502 0.429302 O\n0.049121 0.553254 0.430473 O\n0.949648 0.445983 0.567136 O\n0.616286 0.444722 0.567870 O\n0.285696 0.447672 0.569444 O\n0.779519 0.510415 0.890649 O\n0.441881 0.513698 0.887619 O\n0.114324 0.516842 0.893378 O\n0.840714 0.318080 0.342021 O\n0.501921 0.317830 0.341848 O\n0.172853 0.311983 0.347587 O\n0.855027 0.123753 0.049688 O\n0.521791 0.124855 0.041192 O\n0.193411 0.124074 0.048765 O\n0.759635 0.221943 0.517197 O\n0.422755 0.217634 0.512341 O\n0.090206 0.218076 0.515477 O\n0.972111 0.305243 0.939775 O\n0.635994 0.306298 0.940056 O\n0.301393 0.304573 0.939005 O\n0.695449 0.219812 0.726505 O\n0.364273 0.220125 0.726127 O\n0.029975 0.219105 0.725975 O\n0.792688 0.010015 0.591709 O\n0.465746 0.009579 0.593188 O\n0.130113 0.008752 0.592422 O\n0.923891 0.060305 0.853715 O\n0.596265 0.058274 0.849687 O\n0.257662 0.058782 0.851060 O\n",
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"elements": [
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"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.5474588327625454,
"density_atomic": 0.08409863944248636,
"volume": 1082.0626897565135,
"volume_molar": 7.1608064053383895,
"formula_full": "Na13 Ti24 O54",
"formula_reduced": "Na13Ti24O54",
"formula_anonymous": "A13B24C54",
"energy": -764.5750856899999,
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"spacegroup": 1
},
{
"id": "mp-1202135",
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