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{
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"results": [
{
"id": "mp-772498",
"created_at": "2022-09-04T14:46:17.541613Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.792165 0.000000 0.000000\n0.035216 8.759144 0.000000\n0.005585 0.297216 10.255728\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.744141 0.915795 0.124226 Na\n0.002382 0.748451 0.373058 Na\n0.998949 0.746258 0.873647 Na\n0.500732 0.747222 0.872911 Na\n0.499215 0.249919 0.126219 Na\n0.499386 0.252779 0.626225 Na\n0.759981 0.910514 0.624184 Li\n0.542636 0.716172 0.394163 Li\n0.038669 0.278601 0.109762 Li\n0.024208 0.272535 0.615927 Li\n0.240819 0.094747 0.373604 Li\n0.230373 0.098691 0.872456 Li\n0.254196 0.638603 0.115645 Mn\n0.252333 0.642914 0.609178 Mn\n0.758112 0.348140 0.388106 Mn\n0.755325 0.357145 0.890015 Mn\n0.753536 0.582659 0.148105 P\n0.755774 0.590630 0.641435 P\n0.253182 0.404715 0.357852 P\n0.247560 0.406690 0.857201 P\n0.237392 0.957283 0.134934 C\n0.236506 0.957761 0.635128 C\n0.735323 0.038148 0.373920 C\n0.753183 0.061231 0.851625 C\n0.714718 0.894313 0.351614 O\n0.749442 0.917908 0.822676 O\n0.244461 0.928624 0.011087 O\n0.236220 0.927208 0.512538 O\n0.252330 0.846161 0.221776 O\n0.254448 0.846662 0.722967 O\n0.935321 0.682159 0.110557 O\n0.569750 0.668541 0.093480 O\n0.934153 0.693378 0.601914 O\n0.570391 0.681286 0.592427 O\n0.737295 0.569165 0.300345 O\n0.269778 0.569621 0.410377 O\n0.748170 0.572563 0.793200 O\n0.249941 0.567958 0.916005 O\n0.771934 0.417851 0.095161 O\n0.228137 0.419755 0.206310 O\n0.767186 0.428842 0.583967 O\n0.222761 0.426571 0.705948 O\n0.437371 0.304946 0.390383 O\n0.076492 0.313425 0.417108 O\n0.436873 0.312692 0.888342 O\n0.076327 0.307191 0.914264 O\n0.750750 0.136072 0.275388 O\n0.768398 0.164826 0.758328 O\n0.744037 0.087041 0.492145 O\n0.742357 0.104515 0.971382 O\n0.216960 0.096185 0.175273 O\n0.220091 0.096938 0.675512 O\n",
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"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7739381400489855,
"density_atomic": 0.08522498938905448,
"volume": 610.149679956175,
"volume_molar": 7.06616780262507,
"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -377.31558938,
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"band_gap": 2.1898,
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"updated_at": "2021-11-28T01:37:22.442000Z",
"spacegroup": 1
},
{
"id": "mp-754397",
"created_at": "2022-09-04T14:41:49.003387Z",
"structure_string": "Na12 Co4 O12\n1.0\n7.679333 0.000000 0.000000\n0.000000 6.095901 0.000000\n0.000000 6.018793 8.997514\nNa Co O\n12 4 12\ndirect\n0.731651 0.609749 0.273814 Na\n0.842516 0.959785 0.932676 Na\n0.968266 0.206237 0.539480 Na\n0.468266 0.793763 0.960520 Na\n0.231651 0.390251 0.226186 Na\n0.342516 0.040215 0.567324 Na\n0.657484 0.959785 0.432676 Na\n0.768349 0.609749 0.773814 Na\n0.531734 0.206237 0.039480 Na\n0.031734 0.793763 0.460520 Na\n0.157484 0.040215 0.067324 Na\n0.268349 0.390251 0.726186 Na\n0.649939 0.282479 0.646089 Co\n0.149939 0.717521 0.853911 Co\n0.850061 0.282479 0.146089 Co\n0.350061 0.717521 0.353911 Co\n0.418974 0.754921 0.186016 O\n0.223393 0.444743 0.488512 O\n0.135487 0.984563 0.875122 O\n0.635487 0.015437 0.624878 O\n0.723393 0.555257 0.011488 O\n0.918974 0.245079 0.313984 O\n0.081026 0.754921 0.686016 O\n0.276607 0.444743 0.988512 O\n0.364513 0.984563 0.375122 O\n0.864513 0.015437 0.124878 O\n0.776607 0.555257 0.511488 O\n0.581026 0.245079 0.813984 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 2.7739123033949515,
"density_atomic": 0.0664774105964519,
"volume": 421.19570766636394,
"volume_molar": 9.058927996695195,
"formula_full": "Na12 Co4 O12",
"formula_reduced": "Na3CoO3",
"formula_anonymous": "AB3C3",
"energy": -144.62268577,
"energy_per_atom": -5.165095920357143,
"energy_above_hull": null,
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"energy_uncorrected": -129.82668577,
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"updated_at": "2021-11-28T01:35:30.503000Z",
"spacegroup": 14
},
{
"id": "mp-1234357",
"created_at": "2022-09-04T14:40:29.662865Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.202170 0.048066 -2.627119\n-0.605173 7.580094 -1.545743\n0.032664 -0.013489 10.903552\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.827474 0.078375 0.812617 K\n0.233445 0.929337 0.179021 K\n0.383382 0.922290 0.558578 Mg\n0.653956 0.314233 0.324259 Fe\n0.329885 0.652091 0.679053 Fe\n0.499181 0.509076 0.008178 Fe\n0.982837 0.006449 0.494416 Fe\n0.664416 0.729594 0.509429 P\n0.356924 0.255527 0.484059 P\n0.305866 0.108779 0.811044 P\n0.693544 0.913266 0.177868 P\n0.066281 0.590489 0.854295 P\n0.925842 0.412769 0.162463 P\n0.701504 0.557660 0.436183 O\n0.297283 0.413687 0.556887 O\n0.815497 0.877188 0.562544 O\n0.228727 0.085594 0.447989 O\n0.587434 0.074895 0.207671 O\n0.413050 0.963846 0.754635 O\n0.437813 0.268935 0.893295 O\n0.553948 0.751886 0.119636 O\n0.872425 0.893537 0.286626 O\n0.123808 0.139913 0.709369 O\n0.884448 0.350000 0.270618 O\n0.098722 0.638547 0.738751 O\n0.778407 0.471595 0.051648 O\n0.219277 0.545596 0.969797 O\n0.423659 0.272558 0.371308 O\n0.562298 0.729414 0.608154 O\n0.822638 0.223116 0.468477 F\n0.164552 0.776148 0.520336 F\n0.505083 0.414043 0.166706 F\n0.500992 0.605524 0.856360 F\n0.757058 0.945223 0.057285 F\n0.246771 0.029003 0.918771 F\n0.901398 0.444928 0.805635 F\n0.093833 0.554451 0.223777 F\n0.538366 0.187755 0.596341 F\n0.493448 0.812901 0.396711 F\n0.023736 0.260765 0.094063 F\n0.968294 0.747351 0.917646 F\n",
"nsites": 41,
"nelements": 6,
"elements": [
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"Mg",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-Mg-O-P",
"density": 2.773901505652667,
"density_atomic": 0.06878587882007116,
"volume": 596.0525721746908,
"volume_molar": 8.75490851218548,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -282.10554344,
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"energy_above_hull": null,
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"energy_uncorrected": -256.54554344,
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"updated_at": "2021-11-28T01:34:55.211000Z",
"spacegroup": 1
},
{
"id": "mp-974332",
"created_at": "2022-09-04T14:42:13.510964Z",
"structure_string": "S3 Br1\n1.0\n-1.768974 1.768974 8.422056\n1.768974 -1.768974 8.422056\n1.768974 1.768974 -8.422056\nS Br\n3 1\ndirect\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
"S",
"Br"
],
"chemical_system": "Br-S",
"density": 2.7738627693960374,
"density_atomic": 0.037943638639626825,
"volume": 105.41951545528792,
"volume_molar": 15.871279023068483,
"formula_full": "S3 Br1",
"formula_reduced": "S3Br",
"formula_anonymous": "AB3",
"energy": -12.19830431,
"energy_per_atom": -3.0495760775,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -11.66430431,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:40.144000Z",
"spacegroup": 139
},
{
"id": "mp-1185072",
"created_at": "2022-09-04T14:42:14.762962Z",
"structure_string": "K1 Ba3\n1.0\n0.000000 5.130166 5.130166\n5.130166 0.000000 5.130166\n5.130166 5.130166 0.000000\nK Ba\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n",
"nsites": 4,
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"elements": [
"K",
"Ba"
],
"chemical_system": "Ba-K",
"density": 2.7738166159402726,
"density_atomic": 0.014812751646454923,
"volume": 270.03760648058284,
"volume_molar": 40.655111917988954,
"formula_full": "K1 Ba3",
"formula_reduced": "KBa3",
"formula_anonymous": "AB3",
"energy": -6.41921395,
"energy_per_atom": -1.6048034875,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:37.790000Z",
"spacegroup": 225
},
{
"id": "mp-780127",
"created_at": "2022-09-04T14:45:28.462401Z",
"structure_string": "Li18 Mn4 P8 H2 O36\n1.0\n-3.377776 7.115009 7.289023\n3.377776 -7.115009 7.289023\n3.377776 7.115009 -7.289023\nLi Mn P H O\n18 4 8 2 36\ndirect\n0.477481 0.236035 0.221444 Li\n0.477481 0.756037 0.741446 Li\n0.739624 0.117304 0.122320 Li\n0.501558 0.381035 0.620523 Li\n0.261674 0.125139 0.636535 Li\n0.229020 0.229020 0.000000 Li\n0.993458 0.493458 0.500000 Li\n0.511457 0.511457 0.000000 Li\n0.749856 0.749856 0.000000 Li\n0.993458 0.993458 0.000000 Li\n0.229020 0.729020 0.500000 Li\n0.511457 0.011457 0.500000 Li\n0.749856 0.249856 0.500000 Li\n0.488604 0.625139 0.363465 Li\n0.994984 0.617304 0.877680 Li\n0.760511 0.881035 0.379477 Li\n0.014591 0.736035 0.258554 Li\n0.014591 0.256037 0.778556 Li\n0.252311 0.490913 0.745125 Mn\n0.745789 0.990913 0.738603 Mn\n0.745789 0.507186 0.254875 Mn\n0.252311 0.007186 0.261397 Mn\n0.530323 0.892273 0.138050 P\n0.743986 0.607669 0.636318 P\n0.016674 0.884431 0.632243 P\n0.252498 0.612127 0.140371 P\n0.252189 0.384431 0.367757 P\n0.471756 0.112127 0.859629 P\n0.754224 0.392273 0.861950 P\n0.971351 0.107669 0.363682 P\n0.906624 0.311849 0.094775 H\n0.217074 0.811849 0.905225 H\n0.336033 0.488845 0.347188 O\n0.348248 0.008660 0.839588 O\n0.294743 0.177710 0.239606 O\n0.551991 0.941813 0.730939 O\n0.294743 0.555137 0.617033 O\n0.551991 0.321053 0.110178 O\n0.306750 0.243850 0.562900 O\n0.812407 0.255818 0.056589 O\n0.559661 0.981900 0.077761 O\n0.594920 0.517580 0.577340 O\n0.779710 0.855634 0.807166 O\n0.454719 0.027544 0.310330 O\n0.454719 0.644389 0.927175 O\n0.779710 0.472545 0.424076 O\n0.050354 0.826938 0.723416 O\n0.403324 0.672729 0.230595 O\n0.656466 0.911790 0.244676 O\n0.833339 0.589909 0.743430 O\n0.667114 0.411790 0.755324 O\n0.846479 0.089909 0.256570 O\n0.103522 0.326938 0.276584 O\n0.442135 0.172729 0.769405 O\n0.717213 0.144389 0.689670 O\n0.048468 0.972545 0.192834 O\n0.717213 0.527544 0.072825 O\n0.048468 0.355634 0.575924 O\n0.904139 0.481900 0.922239 O\n0.940241 0.017580 0.422660 O\n0.199230 0.755818 0.943411 O\n0.680949 0.743850 0.437100 O\n0.210874 0.821053 0.269061 O\n0.210874 0.441813 0.889822 O\n0.938105 0.055137 0.760394 O\n0.938105 0.677710 0.382967 O\n0.141657 0.988845 0.652812 O\n0.169071 0.508660 0.160412 O\n",
"nsites": 68,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.7738020418352796,
"density_atomic": 0.0970450306193111,
"volume": 700.7056370227843,
"volume_molar": 6.205511731583346,
"formula_full": "Li18 Mn4 P8 H2 O36",
"formula_reduced": "Li9Mn2P4HO18",
"formula_anonymous": "AB2C4D9E18",
"energy": -470.55714394,
"energy_per_atom": -6.919957999117647,
"energy_above_hull": null,
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"energy_uncorrected": -439.15314394,
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"updated_at": "2021-11-28T01:37:02.806000Z",
"spacegroup": 46
},
{
"id": "mp-1199631",
"created_at": "2022-09-04T14:41:00.781810Z",
"structure_string": "Na4 Ca4 Al4 O4 F24\n1.0\n5.720497 0.000000 0.000000\n0.000000 5.614215 0.000000\n0.000000 0.416863 16.406431\nNa Ca Al O F\n4 4 4 4 24\ndirect\n0.662164 0.750854 0.751264 Na\n0.162164 0.249146 0.748736 Na\n0.337836 0.249146 0.248736 Na\n0.837836 0.750854 0.251264 Na\n0.217523 0.752830 0.610955 Ca\n0.717523 0.247170 0.889045 Ca\n0.782477 0.247170 0.389045 Ca\n0.282477 0.752830 0.110955 Ca\n0.698453 0.263888 0.635699 Al\n0.198453 0.736112 0.864301 Al\n0.301547 0.736112 0.364301 Al\n0.801547 0.263888 0.135699 Al\n0.066954 0.085087 0.504858 O\n0.566954 0.914913 0.995142 O\n0.933046 0.914913 0.495142 O\n0.433046 0.085087 0.004858 O\n0.975495 0.432908 0.625744 F\n0.475495 0.567092 0.874256 F\n0.024505 0.567092 0.374256 F\n0.524505 0.432908 0.125744 F\n0.877390 0.991408 0.653217 F\n0.377390 0.008592 0.846783 F\n0.122610 0.008592 0.346783 F\n0.622610 0.991408 0.153217 F\n0.534699 0.541742 0.635045 F\n0.034699 0.458258 0.864955 F\n0.465301 0.458258 0.364955 F\n0.965301 0.541742 0.135045 F\n0.431928 0.082090 0.654103 F\n0.931928 0.917910 0.845897 F\n0.568072 0.917910 0.345897 F\n0.068072 0.082090 0.154103 F\n0.219816 0.694216 0.751839 F\n0.719816 0.305784 0.748161 F\n0.780184 0.305784 0.248161 F\n0.280184 0.694216 0.251839 F\n0.661900 0.249729 0.526912 F\n0.161900 0.750271 0.973088 F\n0.338100 0.750271 0.473088 F\n0.838100 0.249729 0.026912 F\n",
"nsites": 40,
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"elements": [
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"volume": 526.9105797031391,
"volume_molar": 7.932824197263757,
"formula_full": "Na4 Ca4 Al4 O4 F24",
"formula_reduced": "NaCaAlOF6",
"formula_anonymous": "ABCDE6",
"energy": -229.16905648,
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"spacegroup": 14
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{
"id": "mp-1079516",
"created_at": "2022-09-04T14:44:52.397011Z",
"structure_string": "Cu2 Cl4 O4\n1.0\n4.128061 0.000000 0.000000\n0.000000 6.896228 0.000000\n0.000000 0.000000 7.000605\nCu Cl O\n2 4 4\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.309357 0.241148 0.500000 Cl\n0.690643 0.758852 0.500000 Cl\n0.309357 0.258852 0.000000 Cl\n0.690643 0.741148 0.000000 Cl\n0.000000 0.500000 0.752507 O\n0.000000 0.000000 0.747493 O\n0.000000 0.500000 0.247493 O\n0.000000 0.000000 0.252507 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.7737779306021237,
"density_atomic": 0.05017723297466902,
"volume": 199.2935721475176,
"volume_molar": 12.001739440355665,
"formula_full": "Cu2 Cl4 O4",
"formula_reduced": "Cu(ClO)2",
"formula_anonymous": "AB2C2",
"energy": -33.95852287,
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{
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{
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{
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"structure_string": "Li4 Sm4 C16 O40\n1.0\n7.508879 0.000000 0.000000\n0.000000 9.569853 0.000000\n0.000000 3.223291 12.174759\nLi Sm C O\n4 4 16 40\ndirect\n0.304883 0.591455 0.294429 Li\n0.695117 0.408545 0.705571 Li\n0.304883 0.908545 0.705571 Li\n0.695117 0.091455 0.294429 Li\n0.775779 0.713379 0.255169 Sm\n0.224221 0.286621 0.744831 Sm\n0.775779 0.786621 0.744831 Sm\n0.224221 0.213379 0.255169 Sm\n0.833577 0.371064 0.277808 C\n0.166423 0.628936 0.722192 C\n0.833577 0.128936 0.722192 C\n0.166423 0.871064 0.277808 C\n0.876396 0.750000 0.000000 C\n0.123604 0.250000 0.000000 C\n0.669853 0.750000 0.000000 C\n0.330147 0.250000 0.000000 C\n0.371822 0.882698 0.286027 C\n0.628178 0.117302 0.713973 C\n0.371822 0.617302 0.713973 C\n0.628178 0.382698 0.286027 C\n0.777765 0.834158 0.478799 C\n0.222235 0.165842 0.521201 C\n0.777765 0.665842 0.521201 C\n0.222235 0.334158 0.478799 C\n0.566176 0.508136 0.277558 O\n0.433824 0.491864 0.722442 O\n0.566176 0.991864 0.722442 O\n0.433824 0.008136 0.277558 O\n0.951587 0.762411 0.087014 O\n0.048413 0.237589 0.912986 O\n0.951587 0.737589 0.912986 O\n0.048413 0.262411 0.087014 O\n0.594295 0.748717 0.090058 O\n0.405705 0.251283 0.909942 O\n0.594295 0.751283 0.909942 O\n0.405705 0.248717 0.090058 O\n0.772104 0.885537 0.374904 O\n0.227896 0.114463 0.625096 O\n0.772104 0.614463 0.625096 O\n0.227896 0.385537 0.374904 O\n0.253273 0.519308 0.121103 O\n0.746727 0.480692 0.878897 O\n0.253273 0.980692 0.878897 O\n0.746727 0.019308 0.121103 O\n0.778689 0.906914 0.549212 O\n0.221311 0.093086 0.450788 O\n0.778689 0.593086 0.450788 O\n0.221311 0.406914 0.549212 O\n0.459856 0.767186 0.296603 O\n0.540144 0.232814 0.703397 O\n0.459856 0.732814 0.703397 O\n0.540144 0.267186 0.296603 O\n0.899707 0.245208 0.294206 O\n0.100293 0.754792 0.705794 O\n0.899707 0.254792 0.705794 O\n0.100293 0.745208 0.294206 O\n0.734838 0.425795 0.978159 O\n0.265162 0.574205 0.021841 O\n0.734838 0.074205 0.021841 O\n0.265162 0.925795 0.978159 O\n0.917593 0.489341 0.251842 O\n0.082407 0.510659 0.748158 O\n0.917593 0.010659 0.748158 O\n0.082407 0.989341 0.251842 O\n",
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{
"id": "mp-757671",
"created_at": "2022-09-04T14:42:57.381801Z",
"structure_string": "Li6 Ti4 P6 O24\n1.0\n4.427797 7.494666 0.000000\n-4.427797 7.494666 0.000000\n0.000000 4.605401 7.242835\nLi Ti P O\n6 4 6 24\ndirect\n0.185094 0.442897 0.791694 Li\n0.867873 0.132127 0.250000 Li\n0.557103 0.814906 0.708306 Li\n0.442897 0.185094 0.291694 Li\n0.132127 0.867873 0.750000 Li\n0.814906 0.557103 0.208306 Li\n0.646617 0.142426 0.640817 Ti\n0.857574 0.353383 0.859183 Ti\n0.142426 0.646617 0.140817 Ti\n0.353383 0.857574 0.359183 Ti\n0.972611 0.746969 0.545843 P\n0.550553 0.449447 0.250000 P\n0.746969 0.972611 0.045843 P\n0.253031 0.027389 0.954157 P\n0.449447 0.550553 0.750000 P\n0.027389 0.253031 0.454157 P\n0.777324 0.895509 0.577005 O\n0.262438 0.968917 0.150088 O\n0.520888 0.604647 0.311312 O\n0.966148 0.562113 0.698408 O\n0.116383 0.794733 0.557082 O\n0.744217 0.428351 0.096589 O\n0.571649 0.255783 0.403411 O\n0.205267 0.883617 0.942918 O\n0.895509 0.777324 0.077005 O\n0.437887 0.033852 0.801592 O\n0.395353 0.479112 0.188688 O\n0.031083 0.737562 0.349912 O\n0.968917 0.262438 0.650088 O\n0.604647 0.520888 0.811312 O\n0.562113 0.966148 0.198408 O\n0.104491 0.222676 0.922995 O\n0.794733 0.116383 0.057082 O\n0.428351 0.744217 0.596589 O\n0.255783 0.571649 0.903411 O\n0.883617 0.205267 0.442918 O\n0.033852 0.437887 0.301592 O\n0.479112 0.395353 0.688688 O\n0.737562 0.031083 0.849912 O\n0.222676 0.104491 0.422995 O\n",
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]
}