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{
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"results": [
{
"id": "mp-779011",
"created_at": "2022-09-04T14:46:19.998709Z",
"structure_string": "Li6 Mn1 Fe5 B6 O18\n1.0\n3.136741 0.000000 0.000000\n0.000000 8.252890 0.000000\n0.000000 0.015440 14.260189\nLi Mn Fe B O\n6 1 5 6 18\ndirect\n0.500000 0.706282 0.990328 Li\n0.500000 0.659204 0.357487 Li\n0.500000 0.633930 0.651174 Li\n0.500000 0.206666 0.491908 Li\n0.500000 0.159908 0.857246 Li\n0.500000 0.134866 0.150749 Li\n0.000000 0.808207 0.179799 Mn\n0.000000 0.863119 0.504300 Fe\n0.000000 0.824984 0.816110 Fe\n0.000000 0.362228 0.003837 Fe\n0.000000 0.324553 0.316507 Fe\n0.000000 0.311516 0.679936 Fe\n0.500000 0.000087 0.666589 B\n0.000000 0.001500 0.999781 B\n0.500000 0.001116 0.334546 B\n0.500000 0.497692 0.166216 B\n0.000000 0.500093 0.500158 B\n0.500000 0.500144 0.833340 B\n0.500000 0.989639 0.431797 O\n0.500000 0.982490 0.763891 O\n0.500000 0.863330 0.609403 O\n0.500000 0.861135 0.280670 O\n0.000000 0.848251 0.958170 O\n0.500000 0.651403 0.125171 O\n0.500000 0.652117 0.790906 O\n0.000000 0.639151 0.444866 O\n0.000000 0.512933 0.597464 O\n0.500000 0.487537 0.930547 O\n0.500000 0.482273 0.263485 O\n0.500000 0.361191 0.109187 O\n0.500000 0.360764 0.778484 O\n0.000000 0.347963 0.458125 O\n0.500000 0.154650 0.626997 O\n0.500000 0.152357 0.291183 O\n0.000000 0.139480 0.943256 O\n0.000000 0.017236 0.096392 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.2776800541492928,
"density_atomic": 0.09751973266226312,
"volume": 369.156057109771,
"volume_molar": 6.175304828671221,
"formula_full": "Li6 Mn1 Fe5 B6 O18",
"formula_reduced": "Li6MnFe5(BO3)6",
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"energy": -277.15857575,
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"updated_at": "2021-11-28T01:37:22.077000Z",
"spacegroup": 6
},
{
"id": "mp-1198673",
"created_at": "2022-09-04T14:41:05.995614Z",
"structure_string": "Sn2 H24 C4 N12 Cl12\n1.0\n0.000000 -8.690618 0.000000\n-7.616329 -4.345309 0.000000\n-0.669115 -4.345309 -13.389722\nSn H C N Cl\n2 24 4 12 12\ndirect\n0.656329 0.250000 0.750000 Sn\n0.343671 0.750000 0.250000 Sn\n0.511235 0.878687 0.877255 H\n0.267178 0.621313 0.622745 H\n0.488765 0.121313 0.122745 H\n0.732822 0.378687 0.377255 H\n0.509904 0.681098 0.875649 H\n0.066651 0.818902 0.624351 H\n0.490096 0.318902 0.124351 H\n0.933349 0.181098 0.375649 H\n0.247901 0.683558 0.858500 H\n0.789959 0.816442 0.641500 H\n0.752099 0.316442 0.141500 H\n0.210041 0.183558 0.358500 H\n0.051918 0.882694 0.852240 H\n0.786853 0.617306 0.647760 H\n0.948082 0.117306 0.147760 H\n0.213147 0.382694 0.352240 H\n0.053041 0.149208 0.856352 H\n0.058601 0.350792 0.643648 H\n0.946959 0.850792 0.143648 H\n0.941399 0.649208 0.356352 H\n0.250260 0.147348 0.864184 H\n0.261792 0.352652 0.635816 H\n0.749740 0.852652 0.135816 H\n0.738208 0.647348 0.364184 H\n0.270221 0.903329 0.865314 C\n0.038865 0.596671 0.634686 C\n0.729779 0.096671 0.134686 C\n0.961135 0.403329 0.365314 C\n0.443687 0.814699 0.871789 N\n0.130175 0.685301 0.628211 N\n0.556313 0.185301 0.128211 N\n0.869825 0.314699 0.371789 N\n0.182108 0.816862 0.860882 N\n0.859852 0.683138 0.639118 N\n0.817892 0.183138 0.139118 N\n0.140148 0.316862 0.360882 N\n0.183710 0.079262 0.863788 N\n0.126761 0.420738 0.636212 N\n0.816290 0.920738 0.136212 N\n0.873239 0.579262 0.363788 N\n0.745405 0.370855 0.857494 Cl\n0.973753 0.129145 0.642506 Cl\n0.254595 0.629145 0.142506 Cl\n0.026247 0.870855 0.357494 Cl\n0.743535 0.972541 0.855139 Cl\n0.571215 0.527459 0.644861 Cl\n0.256465 0.027459 0.144861 Cl\n0.428785 0.472541 0.355139 Cl\n0.340906 0.370985 0.858611 Cl\n0.570502 0.129015 0.641389 Cl\n0.659094 0.629015 0.141389 Cl\n0.429498 0.870985 0.358611 Cl\n",
"nsites": 54,
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"elements": [
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"C",
"N",
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],
"chemical_system": "C-Cl-H-N-Sn",
"density": 1.6921956283647228,
"density_atomic": 0.06092925151009225,
"volume": 886.2738120302611,
"volume_molar": 9.883825273977802,
"formula_full": "Sn2 H24 C4 N12 Cl12",
"formula_reduced": "SnH12C2(NCl)6",
"formula_anonymous": "AB2C6D6E12",
"energy": -289.60568781,
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"updated_at": "2021-11-28T01:35:12.538000Z",
"spacegroup": 15
},
{
"id": "mp-980659",
"created_at": "2022-09-04T14:39:22.341375Z",
"structure_string": "Tl6 Bi2 Cl12\n1.0\n9.094942 0.000000 0.000000\n0.000000 9.094942 0.000000\n0.000000 0.000000 7.688662\nTl Bi Cl\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n0.263092 0.083905 0.000000 Tl\n0.736908 0.916095 0.000000 Tl\n0.083905 0.736908 0.500000 Tl\n0.916095 0.263092 0.500000 Tl\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.563225 0.202384 0.249300 Cl\n0.436775 0.797616 0.249300 Cl\n0.202384 0.436775 0.749300 Cl\n0.797616 0.563225 0.749300 Cl\n0.436775 0.797616 0.750700 Cl\n0.563225 0.202384 0.750700 Cl\n0.797616 0.563225 0.250700 Cl\n0.202384 0.436775 0.250700 Cl\n0.206926 0.063498 0.500000 Cl\n0.793074 0.936502 0.500000 Cl\n0.063498 0.793074 0.000000 Cl\n0.936502 0.206926 0.000000 Cl\n",
"nsites": 20,
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"elements": [
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"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Tl",
"density": 5.403873159439048,
"density_atomic": 0.0314470099883954,
"volume": 635.9905125282314,
"volume_molar": 19.15012194234777,
"formula_full": "Tl6 Bi2 Cl12",
"formula_reduced": "Tl3BiCl6",
"formula_anonymous": "AB3C6",
"energy": -72.01403461,
"energy_per_atom": -3.6007017305,
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"updated_at": "2021-11-28T01:34:33.240000Z",
"spacegroup": 84
},
{
"id": "mp-1234515",
"created_at": "2022-09-04T14:43:10.910817Z",
"structure_string": "Sm2 Mg1 Mo2 I8 O30\n1.0\n-6.589410 -0.086346 3.003443\n0.043372 0.123181 -7.208896\n-0.079505 -14.288571 0.244339\nSm Mg Mo I O\n2 1 2 8 30\ndirect\n0.086197 0.422055 0.440380 Sm\n0.885468 0.562897 0.953134 Sm\n0.217244 0.432290 0.855157 Mg\n0.585079 0.773056 0.278751 Mo\n0.455286 0.246583 0.764963 Mo\n0.495814 0.748143 0.037649 I\n0.489538 0.244387 0.519203 I\n0.746818 0.285574 0.198126 I\n0.267913 0.728435 0.681443 I\n0.154630 0.927173 0.316875 I\n0.834274 0.033413 0.797541 I\n0.762347 0.866764 0.541236 I\n0.226107 0.123549 0.053473 I\n0.375658 0.680480 0.152431 O\n0.607831 0.292007 0.638731 O\n0.259383 0.615947 0.968190 O\n0.725701 0.363353 0.453715 O\n0.571974 0.532761 0.018205 O\n0.409467 0.455103 0.523217 O\n0.740700 0.022774 0.180375 O\n0.242952 0.977158 0.686102 O\n0.886794 0.389146 0.089875 O\n0.078772 0.592002 0.593696 O\n0.951817 0.384954 0.281956 O\n0.122495 0.629561 0.791867 O\n0.427737 0.978975 0.298635 O\n0.570283 0.012699 0.790211 O\n0.212961 0.167228 0.381499 O\n0.771930 0.821828 0.874851 O\n0.100198 0.759315 0.417138 O\n0.926087 0.251995 0.889807 O\n0.525898 0.902766 0.537528 O\n0.449978 0.066517 0.037774 O\n0.750637 0.815088 0.668929 O\n0.229770 0.159367 0.179478 O\n0.951504 0.132371 0.544635 O\n0.022041 0.865620 0.037981 O\n0.768049 0.912414 0.368260 O\n0.275702 0.165402 0.864347 O\n0.380182 0.591720 0.342273 O\n0.673599 0.418496 0.824600 O\n0.711910 0.633829 0.224602 O\n0.339793 0.412953 0.728995 O\n",
"nsites": 43,
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"elements": [
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"Mg",
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"I",
"O"
],
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"density": 4.937778969656299,
"density_atomic": 0.06354721619045288,
"volume": 676.6622139847594,
"volume_molar": 9.47663976648712,
"formula_full": "Sm2 Mg1 Mo2 I8 O30",
"formula_reduced": "Sm2MgMo2(I4O15)2",
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"energy": -257.47319383,
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"spacegroup": 1
},
{
"id": "mp-1216434",
"created_at": "2022-09-04T14:39:25.958401Z",
"structure_string": "Zr8 Ti2 Pb10 O30\n1.0\n5.883601 -0.000726 0.000518\n-2.941582 1.701262 4.885221\n0.003359 -23.787010 4.876481\nZr Ti Pb O\n8 2 10 30\ndirect\n0.120317 0.240242 0.299889 Zr\n0.520238 0.040431 0.502078 Zr\n0.920852 0.841186 0.703646 Zr\n0.323093 0.645663 0.905884 Zr\n0.722014 0.444148 0.103050 Zr\n0.820170 0.639571 0.401110 Zr\n0.220332 0.440562 0.602904 Zr\n0.620395 0.241422 0.804490 Zr\n0.023655 0.048540 0.004467 Ti\n0.424614 0.847482 0.202303 Ti\n0.105461 0.211106 0.156126 Pb\n0.501537 0.000518 0.354970 Pb\n0.901584 0.803036 0.557423 Pb\n0.302183 0.604246 0.758711 Pb\n0.705657 0.413952 0.959834 Pb\n0.200954 0.402679 0.456909 Pb\n0.601671 0.203288 0.657944 Pb\n0.002942 0.003180 0.861592 Pb\n0.400926 0.801588 0.057308 Pb\n0.799206 0.600095 0.252943 Pb\n0.280994 0.506111 0.244734 O\n0.683700 0.298210 0.445162 O\n0.084576 0.097913 0.646469 O\n0.481047 0.896534 0.848181 O\n0.878518 0.702847 0.047299 O\n0.435976 0.384233 0.355565 O\n0.837328 0.185874 0.558049 O\n0.239253 0.986363 0.759024 O\n0.649834 0.795210 0.959562 O\n0.045082 0.591504 0.156833 O\n0.921561 0.396784 0.342561 O\n0.320002 0.200338 0.543829 O\n0.719469 0.000961 0.745108 O\n0.123425 0.806552 0.948259 O\n0.524531 0.601899 0.146122 O\n0.754477 0.991381 0.241617 O\n0.178864 0.799442 0.443261 O\n0.580966 0.600764 0.644375 O\n0.978666 0.399944 0.847667 O\n0.354216 0.190761 0.044893 O\n0.257155 0.981891 0.252002 O\n0.648784 0.785555 0.457083 O\n0.048227 0.586184 0.658610 O\n0.445352 0.386393 0.859957 O\n0.854589 0.181690 0.054320 O\n0.917583 0.896851 0.343550 O\n0.313484 0.697887 0.545871 O\n0.714030 0.497843 0.747298 O\n0.117580 0.286533 0.952192 O\n0.518752 0.084256 0.149225 O\n",
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"formula_full": "Zr8 Ti2 Pb10 O30",
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{
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"structure_string": "V4 F20\n1.0\n6.222541 0.000000 0.000000\n0.000000 6.332104 0.000000\n0.000000 0.000000 9.408838\nV F\n4 20\ndirect\n0.250000 0.401522 0.495530 V\n0.750000 0.901522 0.004470 V\n0.250000 0.098478 0.995530 V\n0.750000 0.598478 0.504470 V\n0.250000 0.125835 0.483059 F\n0.441885 0.666660 0.513628 F\n0.058115 0.666660 0.513628 F\n0.750000 0.527020 0.685923 F\n0.250000 0.418465 0.682642 F\n0.750000 0.918465 0.817358 F\n0.250000 0.027020 0.814077 F\n0.558115 0.166660 0.986372 F\n0.941885 0.166660 0.986372 F\n0.750000 0.625835 0.016941 F\n0.250000 0.374165 0.983059 F\n0.441885 0.833340 0.013628 F\n0.058115 0.833340 0.013628 F\n0.750000 0.972980 0.185923 F\n0.250000 0.081535 0.182642 F\n0.750000 0.581535 0.317358 F\n0.250000 0.472980 0.314077 F\n0.558115 0.333340 0.486372 F\n0.941885 0.333340 0.486372 F\n0.750000 0.874165 0.516941 F\n",
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{
"id": "mp-3338",
"created_at": "2022-09-04T14:42:51.649462Z",
"structure_string": "Na4 Ga4 O8\n1.0\n5.389576 0.000000 0.000000\n0.000000 5.613795 0.000000\n0.000000 0.000000 7.237713\nNa Ga O\n4 4 8\ndirect\n0.013145 0.070301 0.622557 Na\n0.513145 0.429699 0.122557 Na\n0.513145 0.929699 0.377443 Na\n0.013145 0.570301 0.877443 Na\n0.999592 0.062952 0.126116 Ga\n0.499592 0.937048 0.873884 Ga\n0.499592 0.437048 0.626116 Ga\n0.999592 0.562952 0.373884 Ga\n0.156148 0.459467 0.588764 O\n0.656148 0.540533 0.411236 O\n0.656148 0.040533 0.088764 O\n0.156148 0.959467 0.911236 O\n0.080616 0.885077 0.336893 O\n0.080616 0.385077 0.163107 O\n0.580616 0.614923 0.836893 O\n0.580616 0.114923 0.663107 O\n",
"nsites": 16,
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"formula_full": "Na4 Ga4 O8",
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{
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{
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},
{
"id": "mp-1518824",
"created_at": "2022-09-04T14:40:41.613044Z",
"structure_string": "Na1 Sr1 Nd1 W1 O6\n1.0\n0.000000 -4.260139 -4.260139\n4.260139 -0.000000 -4.260139\n4.260139 -4.260139 -0.000000\nNa Sr Nd W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n-0.000000 -0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 W\n0.728723 0.271277 0.271277 O\n0.271277 0.728723 0.728723 O\n0.728723 0.271277 0.728723 O\n0.271277 0.728723 0.271277 O\n0.728723 0.728723 0.271277 O\n0.271277 0.271277 0.728723 O\n",
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"formula_full": "Na1 Sr1 Nd1 W1 O6",
"formula_reduced": "NaSrNdWO6",
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"energy": -78.47702401000001,
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{
"id": "mp-697226",
"created_at": "2022-09-04T14:45:20.809789Z",
"structure_string": "Ca4 Mn14 Si20 H24 O70\n1.0\n8.976447 0.000000 0.000000\n0.852415 8.994037 0.000000\n2.169523 1.031904 18.683298\nCa Mn Si H O\n4 14 20 24 70\ndirect\n0.288458 0.100229 0.119234 Ca\n0.288786 0.100786 0.620046 Ca\n0.711542 0.899771 0.880766 Ca\n0.711214 0.899214 0.379954 Ca\n0.000454 0.001580 0.750405 Mn\n0.030481 0.664178 0.825337 Mn\n0.999546 0.998420 0.249595 Mn\n0.032453 0.663481 0.324747 Mn\n0.352356 0.439975 0.802615 Mn\n0.325981 0.775041 0.210462 Mn\n0.351930 0.439522 0.302291 Mn\n0.326640 0.775815 0.711573 Mn\n0.674019 0.224959 0.789538 Mn\n0.647644 0.560025 0.197385 Mn\n0.673360 0.224185 0.288427 Mn\n0.648070 0.560478 0.697709 Mn\n0.969519 0.335822 0.174663 Mn\n0.967547 0.336519 0.675253 Mn\n0.036214 0.282810 0.845577 Si\n0.037043 0.279510 0.342955 Si\n0.322251 0.080830 0.807168 Si\n0.245861 0.734227 0.051009 Si\n0.321978 0.079490 0.307107 Si\n0.359342 0.772988 0.886518 Si\n0.343446 0.444236 0.127122 Si\n0.247703 0.734371 0.551504 Si\n0.359232 0.773073 0.386438 Si\n0.345590 0.444138 0.628159 Si\n0.656554 0.555764 0.872878 Si\n0.640658 0.227012 0.113482 Si\n0.754139 0.265773 0.948991 Si\n0.654410 0.555862 0.371841 Si\n0.640768 0.226927 0.613562 Si\n0.677749 0.919170 0.192832 Si\n0.752297 0.265629 0.448496 Si\n0.678022 0.920510 0.692893 Si\n0.963786 0.717190 0.154423 Si\n0.962957 0.720490 0.657045 Si\n0.034277 0.933415 0.888594 H\n0.017740 0.651464 0.478669 H\n0.024646 0.490922 0.557238 H\n0.034421 0.937509 0.387477 H\n0.229103 0.456390 0.940714 H\n0.312399 0.044349 0.963982 H\n0.321511 0.217011 0.964969 H\n0.229862 0.468068 0.437781 H\n0.312955 0.045546 0.464027 H\n0.398308 0.454551 0.953226 H\n0.323399 0.218515 0.464833 H\n0.400140 0.451703 0.451752 H\n0.601692 0.545449 0.046774 H\n0.678489 0.782989 0.035031 H\n0.599860 0.548297 0.548248 H\n0.687601 0.955651 0.036018 H\n0.770897 0.543610 0.059286 H\n0.676601 0.781485 0.535167 H\n0.687045 0.954454 0.535973 H\n0.770138 0.531932 0.562219 H\n0.965723 0.066585 0.111406 H\n0.965579 0.062491 0.612523 H\n0.975354 0.509078 0.442762 H\n0.982260 0.348536 0.521331 H\n0.024450 0.108867 0.144281 O\n0.113490 0.438490 0.826283 O\n0.171099 0.147638 0.858041 O\n0.067063 0.712137 0.076079 O\n0.026380 0.105612 0.644201 O\n0.061207 0.762774 0.217211 O\n0.052237 0.580010 0.441779 O\n0.114698 0.432011 0.318937 O\n0.169306 0.144053 0.358453 O\n0.197358 0.353638 0.144937 O\n0.066494 0.706912 0.576807 O\n0.065057 0.766384 0.717449 O\n0.280849 0.691966 0.827888 O\n0.263524 0.006191 0.239476 O\n0.256780 0.785989 0.964587 O\n0.319655 0.124467 0.995557 O\n0.329081 0.408310 0.926258 O\n0.200024 0.353627 0.647463 O\n0.337529 0.564876 0.056382 O\n0.434469 0.211224 0.786808 O\n0.310640 0.846443 0.100249 O\n0.283646 0.693580 0.326567 O\n0.264335 0.006452 0.739655 O\n0.257634 0.788374 0.465368 O\n0.317067 0.126319 0.495724 O\n0.401724 0.944656 0.859712 O\n0.327165 0.408240 0.425958 O\n0.396852 0.530424 0.192760 O\n0.336699 0.564867 0.557317 O\n0.433818 0.210102 0.287102 O\n0.477102 0.313577 0.097998 O\n0.308857 0.847077 0.601084 O\n0.522898 0.686423 0.902002 O\n0.402591 0.944664 0.360029 O\n0.603148 0.469576 0.807240 O\n0.398495 0.531550 0.693377 O\n0.598276 0.055344 0.140288 O\n0.478524 0.315046 0.597049 O\n0.689360 0.153557 0.899751 O\n0.521476 0.684954 0.402951 O\n0.565531 0.788776 0.213192 O\n0.662471 0.435124 0.943618 O\n0.601506 0.468450 0.306623 O\n0.670919 0.591690 0.073742 O\n0.597409 0.055336 0.639971 O\n0.680345 0.875533 0.004443 O\n0.743220 0.214011 0.035413 O\n0.736476 0.993809 0.760524 O\n0.719151 0.308034 0.172112 O\n0.691143 0.152923 0.398916 O\n0.566182 0.789898 0.712898 O\n0.663301 0.435133 0.442683 O\n0.802642 0.646362 0.855063 O\n0.672835 0.591760 0.574042 O\n0.682933 0.873681 0.504276 O\n0.742366 0.211626 0.534632 O\n0.735665 0.993548 0.260345 O\n0.716354 0.306420 0.673433 O\n0.938793 0.237226 0.782789 O\n0.932937 0.287863 0.923921 O\n0.799976 0.646373 0.352537 O\n0.828901 0.852362 0.141959 O\n0.886510 0.561510 0.173717 O\n0.934943 0.233616 0.282551 O\n0.975550 0.891133 0.855719 O\n0.933506 0.293088 0.423193 O\n0.830694 0.855947 0.641547 O\n0.885302 0.567989 0.681063 O\n0.947763 0.419990 0.558221 O\n0.973620 0.894388 0.355799 O\n",
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"formula_full": "Ca4 Mn14 Si20 H24 O70",
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},
{
"id": "mp-752846",
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n-1.006359 -0.796150 5.640864\n7.766045 0.834580 0.402842\n-3.234270 8.106044 -0.746447\nLi Mn P O\n4 4 4 16\ndirect\n0.024321 0.832834 0.756512 Li\n0.975617 0.167109 0.243488 Li\n0.792942 0.398455 0.957535 Li\n0.207037 0.601524 0.042467 Li\n0.498110 0.012879 0.735998 Mn\n0.502053 0.987347 0.264102 Mn\n0.613530 0.456767 0.330562 Mn\n0.386530 0.543321 0.669494 Mn\n0.179792 0.672924 0.402339 P\n0.820275 0.327082 0.597646 P\n0.284344 0.218878 0.036691 P\n0.715601 0.781109 0.963311 P\n0.541963 0.333273 0.074225 O\n0.458002 0.666660 0.925816 O\n0.283791 0.498614 0.404481 O\n0.716246 0.501360 0.595502 O\n0.913615 0.633023 0.336483 O\n0.086471 0.366970 0.663465 O\n0.728007 0.865074 0.819491 O\n0.271815 0.134855 0.180471 O\n0.096400 0.339136 0.035768 O\n0.903569 0.660851 0.964179 O\n0.236579 0.789443 0.587283 O\n0.763415 0.210533 0.412707 O\n0.248619 0.062602 0.876947 O\n0.751296 0.937379 0.123043 O\n0.681425 0.232697 0.700320 O\n0.318633 0.767299 0.299675 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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}
]
}