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{
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"results": [
{
"id": "mp-761969",
"created_at": "2022-09-04T14:46:03.036811Z",
"structure_string": "Li4 Fe3 Ni3 Sb2 O16\n1.0\n-5.907947 0.000000 0.000000\n2.922821 5.143717 0.000000\n-0.020842 -0.122379 -9.703019\nLi Fe Ni Sb O\n4 3 3 2 16\ndirect\n0.667623 0.332204 0.901729 Li\n0.996204 0.990057 0.988072 Li\n0.998463 0.999140 0.491102 Li\n0.332615 0.670678 0.404628 Li\n0.340094 0.171617 0.212917 Fe\n0.832784 0.172047 0.214116 Fe\n0.166181 0.337373 0.715091 Fe\n0.829584 0.659387 0.213490 Ni\n0.168801 0.829409 0.712826 Ni\n0.659445 0.825988 0.712630 Ni\n0.664665 0.335046 0.488074 Sb\n0.337613 0.668664 0.984086 Sb\n0.330989 0.167501 0.596173 O\n0.519105 0.034647 0.346018 O\n0.667394 0.332324 0.108462 O\n0.999447 0.997603 0.302173 O\n0.992465 0.987840 0.798454 O\n0.838964 0.176401 0.594401 O\n0.509519 0.477891 0.348836 O\n0.964472 0.482415 0.347725 O\n0.167136 0.335979 0.095151 O\n0.831910 0.676699 0.593714 O\n0.033680 0.518583 0.846065 O\n0.476163 0.504827 0.847748 O\n0.337711 0.674717 0.615169 O\n0.173780 0.840093 0.092612 O\n0.491999 0.963233 0.842047 O\n0.670891 0.837636 0.094331 O\n",
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],
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"density": 4.9044652649492075,
"density_atomic": 0.09495929739789352,
"volume": 294.8631757738882,
"volume_molar": 6.3418126766106315,
"formula_full": "Li4 Fe3 Ni3 Sb2 O16",
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"spacegroup": 1
},
{
"id": "mp-1204777",
"created_at": "2022-09-04T14:46:03.046338Z",
"structure_string": "Zn4 H48 C24 S16 N8\n1.0\n8.123193 4.788013 0.000000\n-8.123193 4.788013 0.000000\n0.000000 2.214873 18.665929\nZn H C S N\n4 48 24 16 8\ndirect\n0.094369 0.879538 0.361438 Zn\n0.120462 0.905631 0.138562 Zn\n0.905631 0.120462 0.638562 Zn\n0.879538 0.094369 0.861438 Zn\n0.207069 0.476417 0.198058 H\n0.523583 0.792931 0.301942 H\n0.792931 0.523583 0.801942 H\n0.476417 0.207069 0.698058 H\n0.016797 0.310043 0.235226 H\n0.689957 0.983203 0.264774 H\n0.983203 0.689957 0.764774 H\n0.310043 0.016797 0.735226 H\n0.132660 0.470932 0.288523 H\n0.529068 0.867340 0.211477 H\n0.867340 0.529068 0.711477 H\n0.470932 0.132660 0.788523 H\n0.297540 0.464926 0.354584 H\n0.535074 0.702460 0.145416 H\n0.702460 0.535074 0.645416 H\n0.464926 0.297540 0.854584 H\n0.427671 0.381500 0.330906 H\n0.618500 0.572329 0.169094 H\n0.572329 0.618500 0.669094 H\n0.381500 0.427671 0.830906 H\n0.238901 0.258474 0.384118 H\n0.741526 0.761099 0.115882 H\n0.761099 0.741526 0.615882 H\n0.258474 0.238901 0.884118 H\n0.423474 0.652691 0.472589 H\n0.347309 0.576526 0.027411 H\n0.576526 0.347309 0.527411 H\n0.652691 0.423474 0.972589 H\n0.381748 0.600919 0.567264 H\n0.399081 0.618252 0.932736 H\n0.618252 0.399081 0.432736 H\n0.600919 0.381748 0.067264 H\n0.224611 0.498384 0.510543 H\n0.501616 0.775389 0.989457 H\n0.775389 0.501616 0.489457 H\n0.498384 0.224611 0.010543 H\n0.263710 0.894776 0.598182 H\n0.105224 0.736290 0.901818 H\n0.736290 0.105224 0.401818 H\n0.894776 0.263710 0.098182 H\n0.280756 0.726941 0.638693 H\n0.273059 0.719244 0.861307 H\n0.719244 0.273059 0.361307 H\n0.726941 0.280756 0.138693 H\n0.455697 0.897040 0.591243 H\n0.102960 0.544303 0.908757 H\n0.544303 0.102960 0.408757 H\n0.897040 0.455697 0.091243 H\n0.140066 0.396769 0.247373 C\n0.603231 0.859934 0.252627 C\n0.859934 0.603231 0.752627 C\n0.396769 0.140066 0.747373 C\n0.300913 0.355724 0.339882 C\n0.644276 0.699087 0.160118 C\n0.699087 0.644276 0.660118 C\n0.355724 0.300913 0.839882 C\n0.221567 0.188177 0.239235 C\n0.811823 0.778433 0.260765 C\n0.778433 0.811823 0.760765 C\n0.188177 0.221567 0.739235 C\n0.213031 0.781725 0.475526 C\n0.218275 0.786969 0.024474 C\n0.786969 0.218275 0.524474 C\n0.781725 0.213031 0.975526 C\n0.330527 0.615416 0.518418 C\n0.384584 0.669473 0.981582 C\n0.669473 0.384584 0.481582 C\n0.615416 0.330527 0.018418 C\n0.322734 0.819939 0.592653 C\n0.180061 0.677266 0.907347 C\n0.677266 0.180061 0.407347 C\n0.819939 0.322734 0.092653 C\n0.841936 0.854039 0.343122 S\n0.145961 0.158064 0.156878 S\n0.158064 0.145961 0.656878 S\n0.854039 0.841936 0.843122 S\n0.304603 0.074122 0.274738 S\n0.925878 0.695397 0.225262 S\n0.695397 0.925878 0.725262 S\n0.074122 0.304603 0.774738 S\n0.175557 0.685991 0.397362 S\n0.314009 0.824443 0.102638 S\n0.824443 0.314009 0.602638 S\n0.685991 0.175557 0.897362 S\n0.159264 0.931210 0.483581 S\n0.068790 0.840736 0.016419 S\n0.840736 0.068790 0.516419 S\n0.931210 0.159264 0.983581 S\n0.220571 0.308056 0.274292 N\n0.691944 0.779429 0.225708 N\n0.779429 0.691944 0.725708 N\n0.308056 0.220571 0.774292 N\n0.282054 0.739758 0.526870 N\n0.260242 0.717946 0.973130 N\n0.717946 0.260242 0.473130 N\n0.739758 0.282054 0.026870 N\n",
"nsites": 100,
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"elements": [
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"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S-Zn",
"density": 1.3990857894434723,
"density_atomic": 0.0688713033860502,
"volume": 1451.9835560459987,
"volume_molar": 8.744049355714354,
"formula_full": "Zn4 H48 C24 S16 N8",
"formula_reduced": "ZnH12C6(S2N)2",
"formula_anonymous": "AB2C4D6E12",
"energy": -545.6212561,
"energy_per_atom": -5.456212561,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -534.6852561,
"band_gap": 2.4966,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.042000Z",
"spacegroup": 15
},
{
"id": "mp-1178372",
"created_at": "2022-09-04T14:46:02.211039Z",
"structure_string": "Cu1 Ni1 O2\n1.0\n2.738622 1.432366 -0.206352\n-2.738622 1.432366 0.206352\n-2.384173 0.000000 5.196626\nCu Ni O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ni\n0.302224 0.697777 0.731299 O\n0.697777 0.302224 0.268701 O\n",
"nsites": 4,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Cu-Ni-O",
"density": 6.507024914822641,
"density_atomic": 0.1016252004482181,
"volume": 39.36031596846052,
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"formula_full": "Cu1 Ni1 O2",
"formula_reduced": "CuNiO2",
"formula_anonymous": "ABC2",
"energy": -23.83014433,
"energy_per_atom": -5.9575360825,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:15.080000Z",
"spacegroup": 12
},
{
"id": "mp-1210804",
"created_at": "2022-09-04T14:46:03.055956Z",
"structure_string": "Li4 Zn2 Ge2 S8\n1.0\n6.349996 0.000000 0.000000\n0.000000 6.869031 0.000000\n0.000000 0.000000 7.525580\nLi Zn Ge S\n4 2 2 8\ndirect\n0.509627 0.827579 0.249990 Li\n0.009627 0.172421 0.250010 Li\n0.009627 0.172421 0.749990 Li\n0.509627 0.827579 0.750010 Li\n0.505651 0.351854 0.000000 Zn\n0.005651 0.648146 0.500000 Zn\n0.003780 0.663137 0.000000 Ge\n0.503780 0.336863 0.500000 Ge\n0.878536 0.359072 0.000000 S\n0.378536 0.640928 0.500000 S\n0.893732 0.826893 0.242536 S\n0.393732 0.173107 0.257464 S\n0.393732 0.173107 0.742536 S\n0.893732 0.826893 0.757464 S\n0.357816 0.664356 0.000000 S\n0.857816 0.335644 0.500000 S\n",
"nsites": 16,
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"elements": [
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"Zn",
"Ge",
"S"
],
"chemical_system": "Ge-Li-S-Zn",
"density": 2.834812698049025,
"density_atomic": 0.048742867834544866,
"volume": 328.2531519136537,
"volume_molar": 12.354916785860537,
"formula_full": "Li4 Zn2 Ge2 S8",
"formula_reduced": "Li2ZnGeS4",
"formula_anonymous": "ABC2D4",
"energy": -70.67731864,
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"updated_at": "2021-11-28T01:37:18.369000Z",
"spacegroup": 31
},
{
"id": "mp-1100551",
"created_at": "2022-09-04T14:46:02.288245Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.087262 0.000000 0.000000\n1.133615 5.170931 0.000000\n0.384451 1.007731 11.312231\nLi Mn O\n9 7 16\ndirect\n0.266725 0.079115 0.936867 Li\n0.738180 0.184411 0.819633 Li\n0.254080 0.322966 0.687490 Li\n0.261820 0.815589 0.180367 Li\n0.733275 0.920885 0.063133 Li\n0.250041 0.564890 0.437672 Li\n0.745920 0.677034 0.312510 Li\n0.749959 0.435110 0.562328 Li\n0.500000 0.500000 0.000000 Li\n0.000579 0.608888 0.879958 Mn\n0.999421 0.391112 0.120042 Mn\n0.496325 0.732210 0.758307 Mn\n0.995490 0.869893 0.627647 Mn\n0.500000 0.000000 0.500000 Mn\n0.004510 0.130107 0.372353 Mn\n0.503675 0.267790 0.241693 Mn\n0.104934 0.684971 0.031311 O\n0.639602 0.833377 0.896787 O\n0.118495 0.917082 0.788210 O\n0.138370 0.469404 0.267942 O\n0.653166 0.590238 0.152041 O\n0.136326 0.209942 0.523710 O\n0.640711 0.334590 0.394457 O\n0.636898 0.083279 0.647048 O\n0.346834 0.409762 0.847959 O\n0.861630 0.530596 0.732058 O\n0.359289 0.665410 0.605543 O\n0.360398 0.166623 0.103213 O\n0.895066 0.315029 0.968689 O\n0.363102 0.916721 0.352952 O\n0.881505 0.082918 0.211790 O\n0.863674 0.790058 0.476290 O\n",
"nsites": 32,
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],
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"density": 3.9230080173108104,
"density_atomic": 0.10753475891171227,
"volume": 297.5782000522501,
"volume_molar": 5.600180649444029,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -229.05552285,
"energy_per_atom": -7.1579850890625,
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"updated_at": "2021-11-28T01:37:17.848000Z",
"spacegroup": 2
},
{
"id": "mp-1521869",
"created_at": "2022-09-04T14:46:03.065934Z",
"structure_string": "Sr1 Ca1 Cr4 O12\n1.0\n0.000000 3.784798 3.736603\n0.000000 -3.784798 3.736603\n7.512000 0.000000 0.000000\nSr Ca Cr O\n1 1 4 12\ndirect\n0.988331 0.988331 0.500000 Sr\n0.513689 0.513689 0.000000 Ca\n0.494231 0.000476 0.752040 Cr\n0.494231 0.000476 0.247960 Cr\n0.000476 0.494231 0.247960 Cr\n0.000476 0.494231 0.752040 Cr\n0.772819 0.229306 0.755255 O\n0.229306 0.772819 0.755255 O\n0.229306 0.772819 0.244745 O\n0.772819 0.229306 0.244745 O\n0.722546 0.722546 0.726358 O\n0.282252 0.282252 0.784064 O\n0.282252 0.282252 0.215936 O\n0.722546 0.722546 0.273642 O\n0.520915 0.963049 0.000000 O\n0.481193 0.027861 0.500000 O\n0.963049 0.520915 0.000000 O\n0.027861 0.481193 0.500000 O\n",
"nsites": 18,
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"elements": [
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"Cr",
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],
"chemical_system": "Ca-Cr-O-Sr",
"density": 4.123922948059137,
"density_atomic": 0.08471635595786885,
"volume": 212.47372831937864,
"volume_molar": 7.108592776340535,
"formula_full": "Sr1 Ca1 Cr4 O12",
"formula_reduced": "SrCaCr4O12",
"formula_anonymous": "ABC4D12",
"energy": -136.63382378,
"energy_per_atom": -7.590767987777777,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:16.809000Z",
"spacegroup": 38
},
{
"id": "mp-1376144",
"created_at": "2022-09-04T14:46:03.072470Z",
"structure_string": "Mg4 Cr2 Ir2 O12\n1.0\n5.300982 0.000000 0.000000\n0.000000 5.140740 0.000000\n0.000000 5.156464 7.533312\nMg Cr Ir O\n4 2 2 12\ndirect\n0.942313 0.242771 0.750798 Mg\n0.442313 0.757229 0.749202 Mg\n0.557687 0.242771 0.250798 Mg\n0.057687 0.757229 0.249202 Mg\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.428979 0.616985 0.250924 O\n0.181853 0.887863 0.932253 O\n0.183140 0.253397 0.570083 O\n0.683140 0.746603 0.929917 O\n0.681853 0.112137 0.567747 O\n0.928979 0.383015 0.249076 O\n0.071021 0.616985 0.750924 O\n0.318147 0.887863 0.432253 O\n0.316860 0.253397 0.070083 O\n0.818147 0.112137 0.067747 O\n0.816860 0.746603 0.429917 O\n0.571021 0.383015 0.749076 O\n",
"nsites": 20,
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],
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"density": 6.290124001823121,
"density_atomic": 0.09742312859803547,
"volume": 205.29006086962494,
"volume_molar": 6.181428215929246,
"formula_full": "Mg4 Cr2 Ir2 O12",
"formula_reduced": "Mg2CrIrO6",
"formula_anonymous": "ABC2D6",
"energy": -146.29636111,
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"spacegroup": 14
},
{
"id": "mp-766275",
"created_at": "2022-09-04T14:46:01.461672Z",
"structure_string": "Ca2 Bi10 O17\n1.0\n4.045134 6.761456 0.000000\n-4.045134 6.761456 0.000000\n0.000000 1.854541 9.694304\nCa Bi O\n2 10 17\ndirect\n0.004566 0.004566 0.983397 Ca\n0.503272 0.503272 0.979469 Ca\n0.875744 0.875744 0.681610 Bi\n0.377498 0.377498 0.679342 Bi\n0.651354 0.123348 0.313965 Bi\n0.123348 0.651354 0.313965 Bi\n0.998573 0.500467 0.982666 Bi\n0.500467 0.998573 0.982666 Bi\n0.903903 0.368608 0.675428 Bi\n0.368608 0.903903 0.675428 Bi\n0.609466 0.609466 0.323556 Bi\n0.147439 0.147439 0.317741 Bi\n0.834184 0.834184 0.900771 O\n0.338750 0.338750 0.902008 O\n0.381770 0.381770 0.292613 O\n0.045085 0.556352 0.731386 O\n0.556352 0.045085 0.731386 O\n0.689899 0.143729 0.101921 O\n0.143729 0.689899 0.101921 O\n0.222067 0.222067 0.604542 O\n0.764050 0.764050 0.344392 O\n0.870700 0.346510 0.894064 O\n0.346510 0.870700 0.894064 O\n0.541181 0.541181 0.724032 O\n0.640036 0.640036 0.106886 O\n0.149857 0.149857 0.106510 O\n0.027062 0.027062 0.722389 O\n0.260201 0.835628 0.357584 O\n0.835628 0.260201 0.357584 O\n",
"nsites": 29,
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"elements": [
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],
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"volume": 530.2977312276539,
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"formula_full": "Ca2 Bi10 O17",
"formula_reduced": "Ca2Bi10O17",
"formula_anonymous": "A2B10C17",
"energy": -179.07098963,
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"spacegroup": 8
},
{
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],
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"formula_full": "Sm8 Mg4 Se16",
"formula_reduced": "Sm2MgSe4",
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{
"id": "mp-1183907",
"created_at": "2022-09-04T14:46:02.382794Z",
"structure_string": "Cs6 Si2\n1.0\n4.768459 -8.259214 0.000000\n4.768459 8.259214 0.000000\n0.000000 0.000000 5.930425\nCs Si\n6 2\ndirect\n0.191160 0.382321 0.250000 Cs\n0.617679 0.808840 0.250000 Cs\n0.191160 0.808840 0.250000 Cs\n0.808840 0.617679 0.750000 Cs\n0.382321 0.191160 0.750000 Cs\n0.808840 0.191160 0.750000 Cs\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n",
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"formula_full": "Cs6 Si2",
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"spacegroup": 194
},
{
"id": "mp-25248",
"created_at": "2022-09-04T14:46:03.061481Z",
"structure_string": "Li8 Cu6 O12\n1.0\n4.164283 5.057472 0.000000\n-4.164283 5.057472 0.000000\n0.000000 3.367364 6.537145\nLi Cu O\n8 6 12\ndirect\n0.699457 0.022600 0.867238 Li\n0.977400 0.300543 0.132762 Li\n0.362832 0.362832 0.859180 Li\n0.314662 0.685338 0.500000 Li\n0.022600 0.699457 0.867238 Li\n0.637168 0.637168 0.140820 Li\n0.300543 0.977400 0.132762 Li\n0.685338 0.314662 0.500000 Li\n0.511582 0.182036 0.257214 Cu\n0.154796 0.154796 0.730889 Cu\n0.182036 0.511582 0.257214 Cu\n0.817964 0.488418 0.742786 Cu\n0.845204 0.845204 0.269111 Cu\n0.488418 0.817964 0.742786 Cu\n0.070532 0.407060 0.825477 O\n0.434025 0.434025 0.342003 O\n0.273422 0.273422 0.153751 O\n0.890524 0.238977 0.664325 O\n0.761023 0.109476 0.335675 O\n0.407060 0.070532 0.825477 O\n0.592940 0.929468 0.174523 O\n0.238977 0.890524 0.664325 O\n0.109476 0.761023 0.335675 O\n0.726578 0.726578 0.846249 O\n0.929468 0.592940 0.174523 O\n0.565975 0.565975 0.657997 O\n",
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"formula_full": "Li8 Cu6 O12",
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},
{
"id": "mp-780791",
"created_at": "2022-09-04T14:46:04.068215Z",
"structure_string": "Li12 Zn4 Fe8 P12 O48\n1.0\n6.052049 0.000000 0.000000\n0.000000 10.350671 0.000000\n0.000000 0.005557 14.269057\nLi Zn Fe P O\n12 4 8 12 48\ndirect\n0.749184 0.000454 0.666499 Li\n0.250632 0.999603 0.000267 Li\n0.749368 0.999603 0.000267 Li\n0.249680 0.000928 0.333478 Li\n0.750320 0.000928 0.333478 Li\n0.250816 0.000454 0.666499 Li\n0.249658 0.499035 0.500207 Li\n0.750342 0.499035 0.500207 Li\n0.249955 0.499838 0.166651 Li\n0.750045 0.499838 0.166651 Li\n0.250536 0.499436 0.833068 Li\n0.749464 0.499436 0.833068 Li\n0.000000 0.218909 0.492319 Zn\n0.000000 0.218917 0.825900 Zn\n0.500000 0.280969 0.326175 Zn\n0.000000 0.718548 0.007399 Zn\n0.000000 0.220366 0.158160 Fe\n0.500000 0.279401 0.658429 Fe\n0.500000 0.280669 0.991234 Fe\n0.000000 0.719656 0.342156 Fe\n0.000000 0.720529 0.675220 Fe\n0.500000 0.780163 0.175314 Fe\n0.500000 0.780072 0.507513 Fe\n0.500000 0.780193 0.842232 Fe\n0.500000 0.094070 0.139203 P\n0.500000 0.093961 0.472176 P\n0.500000 0.093567 0.805943 P\n0.000000 0.405557 0.305805 P\n0.000000 0.406082 0.639155 P\n0.000000 0.407491 0.972643 P\n0.500000 0.593836 0.027718 P\n0.500000 0.591847 0.360454 P\n0.500000 0.593176 0.694223 P\n0.000000 0.907732 0.860639 P\n0.000000 0.906094 0.194152 P\n0.000000 0.908010 0.527604 P\n0.000000 0.044683 0.235744 O\n0.000000 0.047233 0.569237 O\n0.000000 0.046722 0.902719 O\n0.500000 0.097173 0.246966 O\n0.500000 0.094605 0.579986 O\n0.500000 0.094549 0.913656 O\n0.295824 0.164883 0.094521 O\n0.704176 0.164883 0.094521 O\n0.295524 0.165515 0.427683 O\n0.295230 0.164828 0.761402 O\n0.704476 0.165515 0.427683 O\n0.704770 0.164828 0.761402 O\n0.204026 0.334998 0.594490 O\n0.204934 0.335019 0.260979 O\n0.203401 0.335603 0.927988 O\n0.795974 0.334998 0.594490 O\n0.796599 0.335603 0.927988 O\n0.795066 0.335019 0.260979 O\n0.000000 0.405999 0.080106 O\n0.000000 0.402511 0.413784 O\n0.000000 0.402616 0.746968 O\n0.500000 0.452984 0.402611 O\n0.500000 0.455029 0.069658 O\n0.500000 0.454863 0.736754 O\n0.000000 0.544735 0.264486 O\n0.000000 0.546536 0.930323 O\n0.000000 0.545032 0.597496 O\n0.500000 0.593863 0.252929 O\n0.500000 0.594965 0.919871 O\n0.500000 0.594372 0.586508 O\n0.295047 0.664929 0.072108 O\n0.296331 0.663370 0.405175 O\n0.704953 0.664929 0.072108 O\n0.703669 0.663370 0.405175 O\n0.295959 0.664794 0.738448 O\n0.704041 0.664794 0.738448 O\n0.796619 0.835781 0.905213 O\n0.203381 0.835781 0.905213 O\n0.795964 0.835031 0.238734 O\n0.795786 0.836908 0.572179 O\n0.204036 0.835031 0.238734 O\n0.204214 0.836908 0.572179 O\n0.000000 0.906183 0.752981 O\n0.000000 0.902766 0.086171 O\n0.000000 0.905510 0.420024 O\n0.500000 0.954853 0.763714 O\n0.500000 0.955277 0.097458 O\n0.500000 0.955220 0.429906 O\n",
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"volume": 893.8532282982287,
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"formula_full": "Li12 Zn4 Fe8 P12 O48",
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}
]
}