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{
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{
"id": "mp-756892",
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"structure_string": "Li3 Co2 Si2 O8\n1.0\n3.595810 3.778768 0.000000\n-3.595810 3.778768 0.000000\n0.000000 0.384745 6.731367\nLi Co Si O\n3 2 2 8\ndirect\n0.896659 0.420282 0.049618 Li\n0.579718 0.103341 0.950382 Li\n0.138323 0.861677 0.000000 Li\n0.806397 0.193603 0.500000 Co\n0.200307 0.799693 0.500000 Co\n0.681406 0.668187 0.750162 Si\n0.331813 0.318594 0.249838 Si\n0.832499 0.807498 0.553241 O\n0.722154 0.354952 0.751735 O\n0.787815 0.775283 0.951276 O\n0.645048 0.277846 0.248265 O\n0.371910 0.762531 0.732843 O\n0.224717 0.212185 0.048724 O\n0.237469 0.628090 0.267157 O\n0.192502 0.167501 0.446759 O\n",
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},
{
"id": "mp-757298",
"created_at": "2022-09-04T14:40:03.248764Z",
"structure_string": "Li12 Cr8 P12 O48\n1.0\n-8.823757 0.000000 0.000000\n-4.406600 -7.936055 0.000000\n-4.396123 -0.072188 14.356659\nLi Cr P O\n12 8 12 48\ndirect\n0.097508 0.429406 0.652414 Li\n0.194615 0.719746 0.058146 Li\n0.604967 0.747803 0.749293 Li\n0.471515 0.777711 0.443049 Li\n0.674471 0.073306 0.849321 Li\n0.994670 0.004907 0.500534 Li\n0.320697 0.925477 0.151270 Li\n0.530021 0.219982 0.557732 Li\n0.404831 0.244742 0.248441 Li\n0.806376 0.280008 0.941610 Li\n0.906548 0.571297 0.349081 Li\n0.001836 0.493146 0.001121 Li\n0.245237 0.543814 0.470596 Cr\n0.643155 0.519742 0.165390 Cr\n0.829374 0.980866 0.335205 Cr\n0.761317 0.954714 0.030247 Cr\n0.240104 0.043043 0.968901 Cr\n0.169663 0.020734 0.664376 Cr\n0.354819 0.478971 0.835114 Cr\n0.752452 0.457334 0.530689 Cr\n0.333994 0.642563 0.627882 P\n0.252033 0.717246 0.311515 P\n0.623550 0.717074 0.970549 P\n0.812005 0.783146 0.529848 P\n0.782798 0.782179 0.190123 P\n0.102878 0.857874 0.872471 P\n0.895392 0.142217 0.126549 P\n0.218813 0.217419 0.809648 P\n0.186758 0.218079 0.470212 P\n0.376763 0.281574 0.029243 P\n0.745220 0.283365 0.689390 P\n0.663457 0.358985 0.373766 P\n0.196859 0.202265 0.712263 O\n0.060135 0.222185 0.893223 O\n0.875673 0.320567 0.126280 O\n0.498460 0.358025 0.447540 O\n0.174631 0.364940 0.520333 O\n0.604540 0.410012 0.282846 O\n0.278278 0.519437 0.602276 O\n0.204602 0.569516 0.339044 O\n0.648090 0.552390 0.030297 O\n0.774267 0.614938 0.198346 O\n0.639645 0.690112 0.870606 O\n0.385456 0.701460 0.213620 O\n0.008210 0.747707 0.517955 O\n0.324336 0.720874 0.394463 O\n0.772121 0.752399 0.983092 O\n0.176428 0.820529 0.626902 O\n0.699941 0.813232 0.629474 O\n0.193404 0.857929 0.946976 O\n0.087562 0.888543 0.305269 O\n0.438559 0.864485 0.019736 O\n0.198453 0.914592 0.782820 O\n0.732298 0.946783 0.469382 O\n0.898149 0.979253 0.897612 O\n0.616849 0.933636 0.163130 O\n0.386343 0.069796 0.837319 O\n0.099477 0.018709 0.100790 O\n0.267229 0.052486 0.529263 O\n0.799390 0.088069 0.217097 O\n0.561145 0.133391 0.980721 O\n0.911155 0.112891 0.694346 O\n0.802490 0.143699 0.052862 O\n0.296593 0.192248 0.370093 O\n0.821085 0.180796 0.375007 O\n0.228642 0.245551 0.016327 O\n0.673484 0.280553 0.605914 O\n0.989906 0.253739 0.482910 O\n0.611862 0.296533 0.786802 O\n0.359519 0.311047 0.128960 O\n0.220066 0.388108 0.802033 O\n0.351300 0.446014 0.969313 O\n0.790293 0.432719 0.663034 O\n0.718442 0.483203 0.398842 O\n0.393461 0.589103 0.718487 O\n0.825005 0.634461 0.481202 O\n0.499657 0.643972 0.554929 O\n0.124422 0.679104 0.872909 O\n0.942038 0.774221 0.106072 O\n0.807873 0.795802 0.286981 O\n",
"nsites": 80,
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"elements": [
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],
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"volume": 1005.3368312625099,
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"formula_full": "Li12 Cr8 P12 O48",
"formula_reduced": "Li3Cr2(PO4)3",
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"energy": -608.57978623,
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"spacegroup": 5
},
{
"id": "mp-1207607",
"created_at": "2022-09-04T14:40:03.527208Z",
"structure_string": "Y1 Sc1 Si2 O7\n1.0\n4.394985 3.379974 0.000000\n-4.394985 3.379974 0.000000\n0.000000 0.975909 4.640665\nY Sc Si O\n1 1 2 7\ndirect\n0.998848 0.001152 0.000000 Y\n0.384655 0.615345 0.000000 Sc\n0.479319 0.079724 0.411823 Si\n0.920276 0.520681 0.588177 Si\n0.594474 0.898780 0.212721 O\n0.101220 0.405526 0.787279 O\n0.728941 0.271059 0.500000 O\n0.082947 0.686632 0.282330 O\n0.313368 0.917053 0.717670 O\n0.324372 0.240311 0.223215 O\n0.759689 0.675628 0.776785 O\n",
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"O"
],
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"density": 3.63761005174603,
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"formula_full": "Y1 Sc1 Si2 O7",
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"formula_anonymous": "ABC2D7",
"energy": -98.27400031,
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{
"id": "mp-863081",
"created_at": "2022-09-04T14:40:03.866068Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n4.445562 4.941153 0.000000\n-4.445562 4.941153 0.000000\n0.000000 0.874123 5.059077\nLi Cr Fe O\n6 3 3 12\ndirect\n0.835173 0.665697 0.250339 Li\n0.500228 0.000473 0.244816 Li\n0.999527 0.499772 0.755184 Li\n0.664357 0.832200 0.750358 Li\n0.167800 0.335643 0.249642 Li\n0.334303 0.164827 0.749661 Li\n0.580516 0.419484 0.000000 Cr\n0.414881 0.585119 0.500000 Cr\n0.085784 0.914216 0.500000 Cr\n0.250059 0.749941 0.000000 Fe\n0.919428 0.080572 0.000000 Fe\n0.750344 0.249656 0.500000 Fe\n0.974333 0.800583 0.870720 O\n0.524909 0.697113 0.128259 O\n0.634222 0.137743 0.872212 O\n0.302887 0.475091 0.871741 O\n0.862257 0.365778 0.127788 O\n0.803265 0.966619 0.372365 O\n0.138816 0.639543 0.363989 O\n0.199417 0.025667 0.129280 O\n0.695168 0.531308 0.630444 O\n0.468692 0.304832 0.369556 O\n0.360457 0.861184 0.636011 O\n0.033381 0.196735 0.627635 O\n",
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],
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"formula_full": "Li6 Cr3 Fe3 O12",
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{
"id": "mp-761186",
"created_at": "2022-09-04T14:40:04.639560Z",
"structure_string": "V6 O3 F15\n1.0\n4.227416 7.297500 0.010687\n-4.215751 7.333426 0.014782\n0.017442 -0.040624 4.568813\nV O F\n6 3 15\ndirect\n0.005935 0.653630 0.982787 V\n0.340055 0.985691 0.984332 V\n0.340681 0.673786 0.517011 V\n0.006639 0.340488 0.517437 V\n0.662724 0.324165 0.018465 V\n0.662715 0.013390 0.479639 V\n0.412157 0.793864 0.749242 O\n0.077305 0.461117 0.749837 O\n0.592260 0.203852 0.251037 O\n0.233912 0.882270 0.248856 F\n0.119344 0.760339 0.749515 F\n0.210764 0.577989 0.248948 F\n0.547116 0.901379 0.250865 F\n0.544558 0.549846 0.248143 F\n0.452720 0.449237 0.751341 F\n0.118489 0.119306 0.748463 F\n0.213901 0.211561 0.252183 F\n0.787087 0.793304 0.747364 F\n0.881740 0.874429 0.249176 F\n0.903326 0.547582 0.247489 F\n0.782489 0.423813 0.745263 F\n0.455861 0.094534 0.751870 F\n0.881345 0.246415 0.249213 F\n0.769158 0.115340 0.751262 F\n",
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{
"id": "mp-559127",
"created_at": "2022-09-04T14:40:05.202971Z",
"structure_string": "K2 Zn2 Si8 O19\n1.0\n2.582258 6.992686 0.000000\n-2.582258 6.992686 0.000000\n0.000000 3.724424 12.014336\nK Zn Si O\n2 2 8 19\ndirect\n0.590779 0.655303 0.351303 K\n0.344697 0.409221 0.648697 K\n0.703261 0.695811 0.588695 Zn\n0.304189 0.296739 0.411305 Zn\n0.142006 0.853302 0.167343 Si\n0.922944 0.931061 0.424629 Si\n0.780728 0.471105 0.073277 Si\n0.068939 0.077056 0.575371 Si\n0.612608 0.795363 0.840519 Si\n0.146698 0.857994 0.832657 Si\n0.528895 0.219272 0.926723 Si\n0.204637 0.387392 0.159481 Si\n0.803267 0.546422 0.939575 O\n0.453578 0.196733 0.060425 O\n0.095432 0.877830 0.299107 O\n0.288741 0.222067 0.281078 O\n0.122170 0.904568 0.700893 O\n0.094179 0.905821 0.500000 O\n0.109240 0.676054 0.145446 O\n0.456989 0.698673 0.125941 O\n0.919307 0.161307 0.100613 O\n0.301327 0.543011 0.874059 O\n0.602744 0.231300 0.428428 O\n0.929560 0.488220 0.136561 O\n0.964901 0.672569 0.466482 O\n0.323946 0.890760 0.854554 O\n0.838693 0.080693 0.899387 O\n0.768700 0.397256 0.571572 O\n0.777933 0.711259 0.718922 O\n0.327431 0.035099 0.533518 O\n0.511780 0.070440 0.863439 O\n",
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"elements": [
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],
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"density": 2.823240773207796,
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"formula_full": "K2 Zn2 Si8 O19",
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"energy": -234.95308826,
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"updated_at": "2021-11-28T01:34:48.670000Z",
"spacegroup": 5
},
{
"id": "mp-721039",
"created_at": "2022-09-04T14:40:07.629246Z",
"structure_string": "Na2 Ca6 Mg7 Fe1 Si16 O48\n1.0\n9.017226 9.818656 0.000000\n-9.017226 9.818656 0.000000\n0.000000 1.380012 5.147372\nNa Ca Mg Fe Si O\n2 6 7 1 16 48\ndirect\n0.849843 0.150157 0.000000 Na\n0.147639 0.852361 0.500000 Na\n0.349078 0.650922 0.000000 Ca\n0.850883 0.649373 0.499919 Ca\n0.350627 0.149117 0.500081 Ca\n0.150435 0.351058 0.996666 Ca\n0.648942 0.849565 0.003334 Ca\n0.651272 0.348728 0.500000 Ca\n0.046651 0.953349 0.000000 Mg\n0.546696 0.954361 0.500648 Mg\n0.045639 0.453304 0.499352 Mg\n0.546466 0.453534 0.000000 Mg\n0.454111 0.545889 0.500000 Mg\n0.454715 0.045591 0.000945 Mg\n0.954409 0.545285 0.999055 Mg\n0.950463 0.049537 0.500000 Fe\n0.096978 0.688392 0.195484 Si\n0.311608 0.903022 0.804516 Si\n0.096066 0.189986 0.693637 Si\n0.597023 0.689189 0.694866 Si\n0.310811 0.402977 0.305134 Si\n0.810014 0.903934 0.306363 Si\n0.598731 0.188681 0.195000 Si\n0.188884 0.598084 0.693011 Si\n0.811319 0.401269 0.805000 Si\n0.401916 0.811116 0.306989 Si\n0.187633 0.097621 0.196470 Si\n0.689977 0.595786 0.194963 Si\n0.404214 0.310023 0.805037 Si\n0.902379 0.812367 0.803530 Si\n0.690593 0.096885 0.696543 Si\n0.903115 0.309407 0.303457 Si\n0.320217 0.831281 0.093965 O\n0.053148 0.804869 0.193597 O\n0.013349 0.600744 0.277601 O\n0.317846 0.332802 0.600350 O\n0.815409 0.832067 0.600465 O\n0.399256 0.986651 0.722399 O\n0.055709 0.305889 0.707686 O\n0.558348 0.805840 0.705808 O\n0.195131 0.946852 0.806403 O\n0.015820 0.099236 0.767772 O\n0.513580 0.601812 0.777443 O\n0.168719 0.679783 0.906035 O\n0.818591 0.332169 0.098833 O\n0.398188 0.486420 0.222557 O\n0.900764 0.984180 0.232228 O\n0.557771 0.305495 0.203586 O\n0.333618 0.817843 0.601362 O\n0.305626 0.557006 0.703493 O\n0.194160 0.441652 0.294192 O\n0.694111 0.944291 0.292314 O\n0.514128 0.101892 0.277078 O\n0.667198 0.682154 0.399650 O\n0.167933 0.184591 0.399535 O\n0.101591 0.514061 0.775502 O\n0.898108 0.485872 0.722922 O\n0.334152 0.316808 0.100136 O\n0.832108 0.818527 0.099404 O\n0.485939 0.898409 0.224498 O\n0.304009 0.056608 0.206901 O\n0.806534 0.556676 0.206475 O\n0.694505 0.442229 0.796414 O\n0.667831 0.181409 0.901167 O\n0.442994 0.694374 0.296507 O\n0.095081 0.019527 0.279041 O\n0.601995 0.513098 0.277834 O\n0.182157 0.666382 0.398638 O\n0.831613 0.319324 0.592338 O\n0.486902 0.398005 0.722166 O\n0.980473 0.904919 0.720959 O\n0.807972 0.054672 0.696948 O\n0.443324 0.193466 0.793525 O\n0.943392 0.695991 0.793099 O\n0.603788 0.012475 0.779102 O\n0.181473 0.167892 0.900596 O\n0.683192 0.665848 0.899864 O\n0.987525 0.396212 0.220898 O\n0.945328 0.192028 0.303052 O\n0.680676 0.168387 0.407662 O\n",
"nsites": 80,
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"density": 3.1513459982681296,
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"formula_full": "Na2 Ca6 Mg7 Fe1 Si16 O48",
"formula_reduced": "Na2Ca6Mg7Fe(SiO3)16",
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},
{
"id": "mp-541401",
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],
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"formula_full": "As4 Se6 N4 F24",
"formula_reduced": "As2Se3(NF6)2",
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{
"id": "mp-1174910",
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.298843 2.571972 0.000000\n-4.298843 2.571972 0.000000\n0.000000 1.413003 9.613201\nLi Mn Co O\n7 2 3 12\ndirect\n0.901391 0.563420 0.260337 Li\n0.436580 0.098609 0.739663 Li\n0.587462 0.922891 0.261957 Li\n0.077109 0.412538 0.738043 Li\n0.242533 0.245532 0.259348 Li\n0.754468 0.757467 0.740652 Li\n0.835031 0.164969 0.500000 Li\n0.997707 0.002293 0.000000 Mn\n0.335606 0.664394 0.000000 Mn\n0.500285 0.499715 0.500000 Co\n0.666745 0.333255 0.000000 Co\n0.161029 0.838971 0.500000 Co\n0.309429 0.976012 0.105124 O\n0.803217 0.493714 0.607533 O\n0.939595 0.276873 0.117885 O\n0.428523 0.768130 0.612667 O\n0.614085 0.609587 0.115172 O\n0.138981 0.105459 0.616518 O\n0.506286 0.196783 0.392467 O\n0.023988 0.690571 0.894876 O\n0.231870 0.571477 0.387333 O\n0.723127 0.060405 0.882115 O\n0.894541 0.861019 0.383482 O\n0.390413 0.385915 0.884828 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.11290037968234559,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -157.21262995,
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{
"id": "mp-705468",
"created_at": "2022-09-04T14:40:05.595549Z",
"structure_string": "Li6 Mn6 P8 O32\n1.0\n3.373510 9.348236 0.000000\n-3.373510 9.348236 0.000000\n0.000000 0.083978 10.490720\nLi Mn P O\n6 6 8 32\ndirect\n0.955323 0.184127 0.199570 Li\n0.443734 0.556266 0.000000 Li\n0.815873 0.044677 0.800430 Li\n0.210408 0.935510 0.699402 Li\n0.064490 0.789592 0.300598 Li\n0.554212 0.445788 0.500000 Li\n0.634014 0.679393 0.502746 Mn\n0.678898 0.634360 0.003329 Mn\n0.498985 0.000593 0.249791 Mn\n0.320607 0.365986 0.497254 Mn\n0.365640 0.321102 0.996671 Mn\n0.999407 0.501015 0.750209 Mn\n0.416441 0.745317 0.247432 P\n0.743108 0.418461 0.748069 P\n0.826578 0.779718 0.000330 P\n0.172230 0.220565 0.499856 P\n0.779435 0.827770 0.500144 P\n0.254683 0.583559 0.752568 P\n0.220282 0.173422 0.999670 P\n0.581539 0.256892 0.251931 P\n0.584102 0.586916 0.640371 O\n0.232517 0.277841 0.891657 O\n0.357879 0.949134 0.964532 O\n0.815589 0.220587 0.723761 O\n0.766821 0.722541 0.607358 O\n0.681705 0.802901 0.392437 O\n0.582694 0.587616 0.139852 O\n0.050866 0.642121 0.035468 O\n0.215481 0.821911 0.222330 O\n0.947624 0.359504 0.465805 O\n0.367600 0.477949 0.620877 O\n0.476220 0.369560 0.120745 O\n0.998422 0.303145 0.041242 O\n0.413084 0.415898 0.359629 O\n0.178089 0.784519 0.777670 O\n0.522051 0.632400 0.379123 O\n0.277459 0.233179 0.392642 O\n0.197099 0.318295 0.607563 O\n0.722159 0.767483 0.108343 O\n0.802294 0.682120 0.892880 O\n0.000895 0.696577 0.457473 O\n0.642618 0.057288 0.253455 O\n0.640496 0.052376 0.534195 O\n0.054291 0.645476 0.753066 O\n0.779413 0.184411 0.276239 O\n0.317880 0.197706 0.107120 O\n0.630440 0.523780 0.879255 O\n0.354524 0.945709 0.246934 O\n0.942712 0.357382 0.746545 O\n0.412384 0.417306 0.860148 O\n0.696855 0.001578 0.958758 O\n0.303423 0.999105 0.542527 O\n",
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],
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"volume": 661.6784052123776,
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"formula_full": "Li6 Mn6 P8 O32",
"formula_reduced": "Li3Mn3(PO4)4",
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{
"id": "mp-1298696",
"created_at": "2022-09-04T14:40:05.740692Z",
"structure_string": "Sr6 Ta2 Co2 O14\n1.0\n-3.958171 -3.961787 -0.000123\n1.978937 -1.980310 10.639603\n-3.957656 3.961263 0.000094\nSr Ta Co O\n6 2 2 14\ndirect\n0.499832 0.962634 0.981341 Sr\n0.999798 0.962294 0.481018 Sr\n0.999995 0.382613 0.691283 Sr\n0.500060 0.387413 0.193730 Sr\n0.500085 0.637505 0.819129 Sr\n0.000561 0.637332 0.318709 Sr\n0.499984 0.193764 0.596842 Ta\n0.999987 0.194587 0.097273 Ta\n0.000090 0.786104 0.893010 Co\n0.500592 0.795754 0.398461 Co\n0.999883 0.600593 0.800126 O\n0.499772 0.609729 0.304549 O\n0.500045 0.388173 0.694176 O\n0.000095 0.389874 0.195053 O\n0.500273 0.011966 0.506296 O\n0.999985 0.015511 0.007864 O\n0.764239 0.808269 0.668714 O\n0.235273 0.808189 0.139377 O\n0.735350 0.806685 0.167427 O\n0.264035 0.806748 0.638944 O\n0.749450 0.203650 0.851709 O\n0.250741 0.203565 0.351683 O\n0.749499 0.203533 0.351673 O\n0.250376 0.203517 0.851613 O\n",
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],
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{
"id": "mp-1234332",
"created_at": "2022-09-04T14:40:05.942056Z",
"structure_string": "Mg1 Mn6 O5 F7\n1.0\n-4.140323 4.140326 3.091486\n-0.105614 4.739583 -4.093489\n-4.741174 0.104622 -4.094485\nMg Mn O F\n1 6 5 7\ndirect\n0.833353 0.414085 0.919185 Mg\n0.833395 0.892570 0.440738 Mn\n0.718790 0.407710 0.442168 Mn\n0.333267 0.679671 0.653956 Mn\n0.193392 0.285977 0.348330 Mn\n0.473017 0.985187 0.047362 Mn\n0.947680 0.891139 0.925640 Mn\n0.649100 0.626779 0.617559 O\n0.936154 0.212007 0.289217 O\n0.730781 0.044227 0.121397 O\n0.017492 0.715664 0.706615 O\n0.333273 0.968852 0.364885 O\n0.654874 0.055945 0.705654 F\n0.333291 0.374044 0.959353 F\n0.282447 0.877282 0.900781 F\n0.384174 0.432267 0.455843 F\n0.674940 0.623560 0.072734 F\n0.991778 0.260557 0.709614 F\n0.012135 0.627478 0.277300 F\n",
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"formula_full": "Mg1 Mn6 O5 F7",
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]
}