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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=39",
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"results": [
{
"id": "mp-756540",
"created_at": "2022-09-04T14:46:58.740260Z",
"structure_string": "Li3 Ti4 Mn1 O12\n1.0\n5.033171 0.000000 0.000000\n-0.012144 5.456739 0.000000\n-0.006970 -0.773477 7.413584\nLi Ti Mn O\n3 4 1 12\ndirect\n0.499720 0.063671 0.209055 Li\n0.997391 0.578066 0.220743 Li\n0.498325 0.056446 0.719212 Li\n0.006689 0.008156 0.013299 Ti\n0.491753 0.480569 0.490071 Ti\n0.986928 0.012290 0.491887 Ti\n0.520217 0.492643 0.009836 Ti\n0.000610 0.609575 0.700550 Mn\n0.291490 0.768769 0.591172 O\n0.121824 0.960219 0.263307 O\n0.321130 0.152396 0.955862 O\n0.174275 0.304823 0.595454 O\n0.808373 0.281743 0.080551 O\n0.375461 0.468914 0.260355 O\n0.667495 0.467515 0.764024 O\n0.177905 0.639339 0.929171 O\n0.824628 0.651877 0.471284 O\n0.694655 0.774812 0.082047 O\n0.877729 0.936694 0.762898 O\n0.663402 0.150683 0.459619 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.745144307682676,
"density_atomic": 0.09822610331253702,
"volume": 203.6118641127782,
"volume_molar": 6.130896530465715,
"formula_full": "Li3 Ti4 Mn1 O12",
"formula_reduced": "Li3Ti4MnO12",
"formula_anonymous": "AB3C4D12",
"energy": -162.23798161000002,
"energy_per_atom": -8.1118990805,
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"updated_at": "2021-11-28T01:37:46.957000Z",
"spacegroup": 1
},
{
"id": "mp-1113420",
"created_at": "2022-09-04T14:47:00.457732Z",
"structure_string": "Cs2 Eu1 Au1 Cl6\n1.0\n7.712649 0.000000 0.000000\n3.856325 6.679350 0.000000\n3.856325 2.226450 6.297352\nCs Eu Au Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Au\n0.252776 0.747224 0.252776 Cl\n0.747224 0.747224 0.252776 Cl\n0.747224 0.252776 0.747224 Cl\n0.747224 0.252776 0.252776 Cl\n0.252776 0.747224 0.747224 Cl\n0.252776 0.252776 0.747224 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Cl"
],
"chemical_system": "Au-Cl-Cs-Eu",
"density": 4.235455192570497,
"density_atomic": 0.030825083523228894,
"volume": 324.4111242217491,
"volume_molar": 19.536494541732186,
"formula_full": "Cs2 Eu1 Au1 Cl6",
"formula_reduced": "Cs2EuAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -46.04609894,
"energy_per_atom": -4.604609894,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.514000Z",
"spacegroup": 225
},
{
"id": "mp-1176910",
"created_at": "2022-09-04T14:46:59.830426Z",
"structure_string": "Li14 Mn8 P16 O56\n1.0\n-9.891790 0.000000 0.000000\n0.096279 9.913171 0.000000\n-0.024552 -2.543214 -11.077312\nLi Mn P O\n14 8 16 56\ndirect\n0.279476 0.112115 0.446138 Li\n0.586727 0.179257 0.550143 Li\n0.890009 0.086934 0.027414 Li\n0.095324 0.342118 0.958576 Li\n0.392745 0.413558 0.972817 Li\n0.067644 0.338162 0.460153 Li\n0.220608 0.611730 0.448889 Li\n0.919526 0.663280 0.543515 Li\n0.607508 0.586586 0.031237 Li\n0.413310 0.852791 0.958416 Li\n0.909319 0.653941 0.042418 Li\n0.106216 0.914534 0.971617 Li\n0.423365 0.829540 0.455945 Li\n0.720091 0.887894 0.551942 Li\n0.076523 0.201616 0.671193 Mn\n0.784211 0.259723 0.824224 Mn\n0.288897 0.241861 0.175537 Mn\n0.581836 0.296434 0.324513 Mn\n0.422126 0.702825 0.677557 Mn\n0.715646 0.757052 0.825807 Mn\n0.215765 0.747314 0.178103 Mn\n0.919025 0.796996 0.324192 Mn\n0.548352 0.028458 0.757523 P\n0.293850 0.120357 0.890773 P\n0.067174 0.060331 0.243745 P\n0.848400 0.123084 0.425483 P\n0.351307 0.376740 0.572474 P\n0.568167 0.440275 0.758052 P\n0.951494 0.524533 0.758978 P\n0.792915 0.380470 0.110250 P\n0.204689 0.618167 0.893204 P\n0.049344 0.473646 0.237956 P\n0.432572 0.559740 0.244326 P\n0.646947 0.619275 0.422414 P\n0.149758 0.876469 0.573040 P\n0.931796 0.941263 0.755565 P\n0.705833 0.881865 0.108742 P\n0.457052 0.978007 0.243372 P\n0.578882 0.020564 0.625144 O\n0.162297 0.023329 0.553503 O\n0.912633 0.087909 0.732637 O\n0.650956 0.116811 0.845032 O\n0.403294 0.101289 0.780230 O\n0.169433 0.178803 0.840329 O\n0.353196 0.228569 0.997684 O\n0.730930 0.017606 0.076655 O\n0.919784 0.112769 0.294581 O\n0.064439 0.063928 0.111071 O\n0.469080 0.132438 0.228720 O\n0.707126 0.182089 0.411624 O\n0.173364 0.164921 0.311899 O\n0.939905 0.216576 0.516774 O\n0.437549 0.275018 0.481220 O\n0.671593 0.328513 0.697634 O\n0.210712 0.311991 0.579991 O\n0.957083 0.373409 0.786140 O\n0.421117 0.385417 0.703054 O\n0.560661 0.442488 0.891304 O\n0.224226 0.480219 0.926058 O\n0.860238 0.276648 0.000034 O\n0.671209 0.322220 0.162792 O\n0.902330 0.401441 0.220003 O\n0.418175 0.413935 0.271865 O\n0.141496 0.384222 0.143415 O\n0.921333 0.523301 0.629813 O\n0.647956 0.467704 0.432671 O\n0.341411 0.523778 0.553589 O\n0.086532 0.476838 0.368131 O\n0.862879 0.613240 0.857117 O\n0.590702 0.582746 0.728025 O\n0.102954 0.589495 0.778443 O\n0.329894 0.683531 0.848571 O\n0.134060 0.723139 0.997733 O\n0.776343 0.518380 0.075863 O\n0.432338 0.563199 0.112076 O\n0.579495 0.620639 0.292987 O\n0.036516 0.621210 0.212424 O\n0.789172 0.680401 0.418425 O\n0.327382 0.662307 0.314078 O\n0.563571 0.719202 0.517448 O\n0.062451 0.774931 0.481719 O\n0.826796 0.836806 0.685731 O\n0.288701 0.811083 0.581470 O\n0.535699 0.882959 0.788122 O\n0.935019 0.935258 0.887456 O\n0.079376 0.887970 0.703873 O\n0.275263 0.980311 0.921142 O\n0.632082 0.776521 0.004579 O\n0.826334 0.811823 0.154877 O\n0.602491 0.907942 0.225129 O\n0.364057 0.896318 0.143825 O\n0.087098 0.915078 0.269090 O\n0.834322 0.975040 0.444285 O\n0.413905 0.973098 0.370561 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.947711137301786,
"density_atomic": 0.08653782585787456,
"volume": 1086.230201280778,
"volume_molar": 6.958969329655295,
"formula_full": "Li14 Mn8 P16 O56",
"formula_reduced": "Li7Mn4(P2O7)4",
"formula_anonymous": "A4B7C8D28",
"energy": -711.75227668,
"energy_per_atom": -7.571832730638298,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -659.93627668,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.287000Z",
"spacegroup": 1
},
{
"id": "mp-1236276",
"created_at": "2022-09-04T14:46:59.754419Z",
"structure_string": "Li1 Co5 Sb1 O8\n1.0\n5.508697 0.118522 3.057609\n1.944152 5.122720 3.057648\n0.000022 0.000057 6.115168\nLi Co Sb O\n1 5 1 8\ndirect\n0.144077 0.039288 0.658367 Li\n0.113611 0.139895 0.123257 Co\n0.492949 0.506835 0.506895 Co\n0.492950 0.506837 0.993315 Co\n0.564471 0.046916 0.444291 Co\n0.868427 0.809823 0.910858 Co\n0.994046 0.518158 0.493893 Sb\n0.244797 0.258021 0.280914 O\n0.224007 0.730694 0.272645 O\n0.244788 0.258034 0.716278 O\n0.728122 0.306121 0.232879 O\n0.250940 0.693481 0.777785 O\n0.778326 0.280015 0.720830 O\n0.736542 0.749814 0.288148 O\n0.736529 0.749819 0.725479 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.349231140024564,
"density_atomic": 0.08763882713064858,
"volume": 171.15701443195468,
"volume_molar": 6.871544219803884,
"formula_full": "Li1 Co5 Sb1 O8",
"formula_reduced": "LiCo5SbO8",
"formula_anonymous": "ABC5D8",
"energy": -102.04991165,
"energy_per_atom": -6.803327443333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:44.769000Z",
"spacegroup": 8
},
{
"id": "mp-1184985",
"created_at": "2022-09-04T14:46:59.760654Z",
"structure_string": "Li2 In1 Pb1\n1.0\n0.000000 3.468790 3.468790\n3.468790 0.000000 3.468790\n3.468790 3.468790 0.000000\nLi In Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"In",
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],
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"density": 6.681824738507648,
"density_atomic": 0.04791770065239529,
"volume": 83.47645954501887,
"volume_molar": 12.56767473816373,
"formula_full": "Li2 In1 Pb1",
"formula_reduced": "Li2InPb",
"formula_anonymous": "ABC2",
"energy": -11.32750288,
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"updated_at": "2021-11-28T01:37:47.214000Z",
"spacegroup": 225
},
{
"id": "mp-1215190",
"created_at": "2022-09-04T14:46:59.765319Z",
"structure_string": "Zr1 Ti1 S6\n1.0\n0.000000 -3.545112 0.000000\n-5.126411 0.000000 0.060001\n-1.123659 0.000000 -9.100281\nZr Ti S\n1 1 6\ndirect\n0.250000 0.722776 0.647607 Zr\n0.750000 0.278933 0.347923 Ti\n0.750000 0.481208 0.822902 S\n0.250000 0.509842 0.187349 S\n0.750000 0.884067 0.827175 S\n0.250000 0.115112 0.184402 S\n0.750000 0.764844 0.440142 S\n0.250000 0.243218 0.542500 S\n",
"nsites": 8,
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],
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"density": 3.323398106193182,
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"volume": 165.6248011064007,
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"formula_full": "Zr1 Ti1 S6",
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"formula_anonymous": "ABC6",
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"spacegroup": 6
},
{
"id": "mp-1323719",
"created_at": "2022-09-04T14:46:58.748957Z",
"structure_string": "Si4 Sb2 O12\n1.0\n4.649816 5.010370 0.000000\n-4.649816 5.010370 0.000000\n0.000000 1.891436 5.155779\nSi Sb O\n4 2 12\ndirect\n0.777819 0.618416 0.259911 Si\n0.381584 0.222181 0.240089 Si\n0.618416 0.777819 0.759911 Si\n0.222181 0.381584 0.740089 Si\n0.879238 0.120762 0.250000 Sb\n0.120762 0.879238 0.750000 Sb\n0.657831 0.633447 0.031363 O\n0.366553 0.342169 0.468637 O\n0.342169 0.366553 0.968637 O\n0.633447 0.657831 0.531363 O\n0.886091 0.397601 0.317178 O\n0.602399 0.113909 0.182822 O\n0.113909 0.602399 0.682822 O\n0.397601 0.886091 0.817178 O\n0.807675 0.947083 0.646599 O\n0.052917 0.192325 0.853401 O\n0.947083 0.807675 0.146599 O\n0.192325 0.052917 0.353401 O\n",
"nsites": 18,
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"elements": [
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"density": 3.7869076451349954,
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"volume": 240.23144567390142,
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"formula_full": "Si4 Sb2 O12",
"formula_reduced": "Si2SbO6",
"formula_anonymous": "AB2C6",
"energy": -136.79201321,
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"updated_at": "2021-11-28T01:37:47.852000Z",
"spacegroup": 15
},
{
"id": "mp-1983740",
"created_at": "2022-09-04T14:46:59.779429Z",
"structure_string": "Co4 Sb4 P8 O32\n1.0\n0.240960 0.015076 4.932619\n10.028094 6.420796 0.516979\n-10.060436 6.479134 -0.477255\nCo Sb P O\n4 4 8 32\ndirect\n0.426949 0.016124 0.798775 Co\n0.573060 0.984001 0.201283 Co\n0.398194 0.475672 0.255991 Co\n0.601744 0.524816 0.744339 Co\n0.916939 0.282246 0.983358 Sb\n0.965303 0.771520 0.478973 Sb\n0.083450 0.717838 0.016746 Sb\n0.034429 0.228429 0.520995 Sb\n0.387445 0.179586 0.082737 P\n0.422266 0.673787 0.565598 P\n0.613055 0.820577 0.917358 P\n0.577528 0.326038 0.434332 P\n0.850593 0.598022 0.186866 P\n0.880468 0.061275 0.659827 P\n0.149291 0.401973 0.813043 P\n0.119409 0.938664 0.340158 P\n0.591614 0.404650 0.364969 O\n0.640168 0.890540 0.838646 O\n0.408126 0.595186 0.634971 O\n0.360007 0.109613 0.161421 O\n0.687269 0.190021 0.065189 O\n0.724077 0.693044 0.552879 O\n0.313303 0.809961 0.934897 O\n0.275692 0.306828 0.447066 O\n0.159923 0.577791 0.186229 O\n0.186138 0.051331 0.677791 O\n0.839930 0.422239 0.813665 O\n0.813734 0.948515 0.322150 O\n0.252000 0.336970 0.896553 O\n0.201045 0.849955 0.406713 O\n0.747887 0.663086 0.103414 O\n0.798821 0.149920 0.593225 O\n0.221555 0.122116 0.953493 O\n0.254156 0.621414 0.434943 O\n0.222413 0.311074 0.135173 O\n0.243883 0.800716 0.622597 O\n0.778236 0.689126 0.864852 O\n0.755816 0.199071 0.377329 O\n0.778894 0.878039 0.046596 O\n0.745697 0.378405 0.564961 O\n0.752751 0.684827 0.324614 O\n0.729394 0.109278 0.779815 O\n0.713426 0.474990 0.154542 O\n0.760301 0.930875 0.572916 O\n0.247054 0.315062 0.675340 O\n0.270567 0.890740 0.220185 O\n0.286531 0.525001 0.845385 O\n0.239474 0.069046 0.427101 O\n",
"nsites": 48,
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"elements": [
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"P",
"O"
],
"chemical_system": "Co-O-P-Sb",
"density": 3.8612898855605913,
"density_atomic": 0.07528649012794464,
"volume": 637.5645871978761,
"volume_molar": 7.998966016035216,
"formula_full": "Co4 Sb4 P8 O32",
"formula_reduced": "CoSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -353.97412404,
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"updated_at": "2021-11-28T01:37:46.976000Z",
"spacegroup": 2
},
{
"id": "mp-1306312",
"created_at": "2022-09-04T14:46:59.091283Z",
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"formula_full": "Li4 Ti2 V6 O16",
"formula_reduced": "Li2TiV3O8",
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"updated_at": "2021-11-28T01:37:48.952000Z",
"spacegroup": 12
},
{
"id": "mp-1147619",
"created_at": "2022-09-04T14:46:58.408552Z",
"structure_string": "Li6 Y2 Br12\n1.0\n5.992969 3.494484 0.000000\n-5.992969 3.494484 0.000000\n0.000000 2.250781 13.210882\nLi Y Br\n6 2 12\ndirect\n0.679407 0.839768 0.999457 Li\n0.092420 0.907580 0.750000 Li\n0.160232 0.320593 0.500543 Li\n0.839768 0.679407 0.499457 Li\n0.907580 0.092420 0.250000 Li\n0.320593 0.160232 0.000543 Li\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.365840 0.877924 0.880868 Br\n0.715232 0.555516 0.879005 Br\n0.040104 0.200573 0.881231 Br\n0.799427 0.959896 0.618769 Br\n0.444484 0.284768 0.620995 Br\n0.122076 0.634160 0.619132 Br\n0.877924 0.365840 0.380868 Br\n0.200573 0.040104 0.381231 Br\n0.555516 0.715232 0.379005 Br\n0.959896 0.799427 0.118769 Br\n0.284768 0.444484 0.120995 Br\n0.634160 0.122076 0.119132 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-Li-Y",
"density": 3.536064509427429,
"density_atomic": 0.03614457304173494,
"volume": 553.3334140344296,
"volume_molar": 16.66125853263347,
"formula_full": "Li6 Y2 Br12",
"formula_reduced": "Li3YBr6",
"formula_anonymous": "AB3C6",
"energy": -84.07579008,
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"updated_at": "2021-11-28T01:37:47.980000Z",
"spacegroup": 15
},
{
"id": "mp-1096161",
"created_at": "2022-09-04T14:46:59.783985Z",
"structure_string": "Sc2 Tl1 Fe1\n1.0\n-5.057680 6.333049 9.645286\n5.057680 -6.333049 9.645286\n5.057680 6.333049 -9.645286\nSc Tl Fe\n2 1 1\ndirect\n0.000000 0.203886 0.203886 Sc\n0.000000 0.796114 0.796114 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.470491391141996,
"density_atomic": 0.0032368359871883376,
"volume": 1235.7746935069704,
"volume_molar": 186.05022879862085,
"formula_full": "Sc2 Tl1 Fe1",
"formula_reduced": "Sc2TlFe",
"formula_anonymous": "ABC2",
"energy": -14.40562772,
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"updated_at": "2021-11-28T01:37:49.610000Z",
"spacegroup": 71
},
{
"id": "mp-764799",
"created_at": "2022-09-04T14:47:00.568289Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.252964 0.000000 0.000000\n-0.087273 -9.161375 0.000000\n2.581552 4.340144 10.184918\nLi Fe B O\n4 8 8 24\ndirect\n0.026014 0.031858 0.405065 Li\n0.287886 0.278571 0.903919 Li\n0.494253 0.511360 0.662305 Li\n0.262900 0.249185 0.162572 Li\n0.019102 0.356819 0.381250 Fe\n0.246929 0.932276 0.877183 Fe\n0.493642 0.146001 0.629460 Fe\n0.237014 0.574737 0.133721 Fe\n0.769527 0.445745 0.884181 Fe\n0.533013 0.841315 0.379201 Fe\n0.977979 0.658003 0.628519 Fe\n0.733967 0.059422 0.125856 Fe\n0.028876 0.692128 0.379311 B\n0.260818 0.597366 0.869941 B\n0.473550 0.813408 0.630680 B\n0.236419 0.901902 0.133262 B\n0.516439 0.177342 0.373491 B\n0.767259 0.112593 0.882865 B\n0.984984 0.318653 0.624812 B\n0.733989 0.389784 0.125160 B\n0.030605 0.118634 0.890258 O\n0.098831 0.699715 0.829801 O\n0.166370 0.505219 0.929598 O\n0.133186 0.192988 0.620979 O\n0.079674 0.437932 0.593203 O\n0.241748 0.828151 0.671807 O\n0.245340 0.654417 0.322713 O\n0.502488 0.577557 0.845306 O\n0.603816 0.208009 0.828785 O\n0.431872 0.078341 0.429116 O\n0.365404 0.290057 0.351552 O\n0.646238 0.022433 0.932437 O\n0.359659 0.005915 0.094702 O\n0.618171 0.686824 0.628523 O\n0.554241 0.925026 0.588584 O\n0.374819 0.785134 0.162317 O\n0.464928 0.394340 0.114280 O\n0.741812 0.328666 0.656905 O\n0.757049 0.152854 0.336836 O\n0.949839 0.591445 0.432816 O\n0.908117 0.825906 0.384646 O\n0.870135 0.486771 0.088269 O\n0.871907 0.279593 0.167031 O\n0.984861 0.921276 0.145262 O\n",
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],
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"volume": 490.1427934735261,
"volume_molar": 6.708429306357235,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
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}
]
}