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{
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"results": [
{
"id": "mp-850876",
"created_at": "2022-09-04T14:40:09.126907Z",
"structure_string": "V4 O4 F12\n1.0\n5.420504 0.000000 0.000000\n0.333128 5.582302 0.000000\n0.013831 0.109936 9.561451\nV O F\n4 4 12\ndirect\n0.054827 0.044687 0.009717 V\n0.549041 0.475000 0.991596 V\n0.455622 0.962534 0.505372 V\n0.965444 0.453382 0.494191 V\n0.221024 0.275481 0.037166 O\n0.802665 0.227339 0.466955 O\n0.227626 0.796717 0.531541 O\n0.725580 0.225789 0.969779 O\n0.282710 0.795451 0.033539 F\n0.432878 0.043665 0.325804 F\n0.554102 0.503663 0.175474 F\n0.093922 0.515433 0.328035 F\n0.910067 0.975776 0.170604 F\n0.276682 0.275970 0.543207 F\n0.708161 0.713173 0.456782 F\n0.058046 0.007843 0.826141 F\n0.922999 0.515823 0.674082 F\n0.395913 0.512305 0.828695 F\n0.593377 0.986660 0.672217 F\n0.769318 0.693313 0.959102 F\n",
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"spacegroup": 1
},
{
"id": "mp-1234141",
"created_at": "2022-09-04T14:40:09.157014Z",
"structure_string": "Mg1 Zn4 Se8 O20\n1.0\n6.269266 -0.120610 -0.226387\n-0.145814 6.937810 0.275873\n-0.388971 0.411506 11.006386\nMg Zn Se O\n1 4 8 20\ndirect\n0.981841 0.113561 0.759722 Mg\n0.698921 0.055703 0.964208 Zn\n0.254963 0.464357 0.553784 Zn\n0.184185 0.039209 0.080288 Zn\n0.743758 0.484956 0.438230 Zn\n0.026495 0.458966 0.889483 Se\n0.501071 0.130302 0.657393 Se\n0.045008 0.817871 0.625617 Se\n0.514296 0.637307 0.846359 Se\n0.926564 0.645168 0.161302 Se\n0.444273 0.865480 0.339360 Se\n0.008620 0.126059 0.347708 Se\n0.491257 0.371533 0.163620 Se\n0.863471 0.989831 0.573229 O\n0.285047 0.532979 0.950217 O\n0.247268 0.992511 0.419327 O\n0.689280 0.521267 0.082420 O\n0.256926 0.215505 0.693217 O\n0.679866 0.202985 0.777378 O\n0.975470 0.810722 0.777309 O\n0.393291 0.635648 0.706242 O\n0.821541 0.697749 0.292026 O\n0.299833 0.814151 0.206809 O\n0.106635 0.211145 0.211818 O\n0.634480 0.295178 0.293050 O\n0.038470 0.331230 0.424694 O\n0.493433 0.169230 0.074059 O\n0.906680 0.861199 0.071003 O\n0.440810 0.649455 0.425962 O\n0.961677 0.590789 0.570523 O\n0.485603 0.868005 0.887342 O\n0.013826 0.184613 0.937797 O\n0.538268 0.321818 0.548507 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Se",
"O"
],
"chemical_system": "Mg-O-Se-Zn",
"density": 4.30627986891077,
"density_atomic": 0.06914863874934635,
"volume": 477.2328218870678,
"volume_molar": 8.708979480896762,
"formula_full": "Mg1 Zn4 Se8 O20",
"formula_reduced": "MgZn4(Se2O5)4",
"formula_anonymous": "AB4C8D20",
"energy": -179.46315171,
"energy_per_atom": -5.438277324545455,
"energy_above_hull": null,
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"band_gap": 1.7956,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.076000Z",
"spacegroup": 1
},
{
"id": "mp-1048033",
"created_at": "2022-09-04T14:40:09.186812Z",
"structure_string": "Sr4 Al2 Ga2 Sn4 O14\n1.0\n-5.752898 0.000000 0.000000\n-0.013467 -6.585190 0.000000\n2.856682 3.261010 11.401595\nSr Al Ga Sn O\n4 2 2 4 14\ndirect\n0.151767 0.228582 0.321592 Sr\n0.831560 0.793194 0.674633 Sr\n0.659080 0.620757 0.326975 Sr\n0.329216 0.405931 0.678944 Sr\n0.543007 0.296010 0.064923 Al\n0.981392 0.731086 0.938381 Al\n0.210409 0.846907 0.499125 Ga\n0.699648 0.156868 0.500593 Ga\n0.428408 0.000020 0.848966 Sn\n0.083815 0.652894 0.157555 Sn\n0.901433 0.325337 0.807427 Sn\n0.597846 0.021789 0.194319 Sn\n0.829799 0.407683 0.144486 O\n0.872626 0.913433 0.500828 O\n0.336235 0.419261 0.140987 O\n0.830874 0.387416 0.635527 O\n0.612164 0.124200 0.747436 O\n0.133448 0.117801 0.752794 O\n0.366827 0.112614 0.500244 O\n0.189811 0.761853 0.857694 O\n0.700109 0.784983 0.863454 O\n0.330300 0.742757 0.628603 O\n0.195702 0.617651 0.365436 O\n0.699245 0.254999 0.366620 O\n0.883002 0.870206 0.249951 O\n0.368728 0.880958 0.254170 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Ga",
"Sn",
"O"
],
"chemical_system": "Al-Ga-O-Sn-Sr",
"density": 4.777514652941583,
"density_atomic": 0.06019393760642445,
"volume": 431.93718560164507,
"volume_molar": 10.004563581428277,
"formula_full": "Sr4 Al2 Ga2 Sn4 O14",
"formula_reduced": "Sr2AlGaSn2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -166.84865107,
"energy_per_atom": -6.417255810384615,
"energy_above_hull": null,
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"band_gap": 1.6094,
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"updated_at": "2021-11-28T01:34:53.738000Z",
"spacegroup": 1
},
{
"id": "mp-763427",
"created_at": "2022-09-04T14:40:09.221230Z",
"structure_string": "V4 O7 F5\n1.0\n5.261077 0.000000 0.000000\n0.040760 5.374138 0.000000\n0.007508 0.215180 7.348012\nV O F\n4 7 5\ndirect\n0.500645 0.532046 0.468011 V\n0.465904 0.465302 0.976168 V\n0.020586 0.005887 0.527067 V\n0.956864 0.974601 0.023553 V\n0.927067 0.997946 0.251140 O\n0.720649 0.786620 0.967673 O\n0.577027 0.500399 0.248628 O\n0.429701 0.496038 0.749897 O\n0.305289 0.784592 0.461305 O\n0.289923 0.218628 0.033616 O\n0.074191 0.002435 0.752282 O\n0.798675 0.703603 0.544192 F\n0.793739 0.292423 0.959350 F\n0.709558 0.218951 0.536633 F\n0.217013 0.715243 0.044856 F\n0.213169 0.305285 0.455630 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.2830490782429513,
"density_atomic": 0.07701346318058207,
"volume": 207.75588240309378,
"volume_molar": 7.819594797183987,
"formula_full": "V4 O7 F5",
"formula_reduced": "V4O7F5",
"formula_anonymous": "A4B5C7",
"energy": -120.91186117,
"energy_per_atom": -7.556991323125,
"energy_above_hull": null,
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"energy_uncorrected": -106.99286117,
"band_gap": 1.2832,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.280000Z",
"spacegroup": 1
},
{
"id": "mp-1234673",
"created_at": "2022-09-04T14:40:09.424227Z",
"structure_string": "Mg1 Mn2 P4 O14\n1.0\n5.766904 0.556150 -0.549868\n-1.319920 5.188440 0.397019\n-2.082981 -2.754643 9.052641\nMg Mn P O\n1 2 4 14\ndirect\n0.276491 0.673217 0.560064 Mg\n0.857755 0.487847 0.177506 Mn\n0.747394 0.278706 0.605652 Mn\n0.199196 0.135695 0.363912 P\n0.679140 0.642365 0.869687 P\n0.363370 0.335581 0.143074 P\n0.885018 0.874532 0.680265 P\n0.132753 0.867680 0.392148 O\n0.988242 0.286230 0.335581 O\n0.432195 0.692389 0.778821 O\n0.131292 0.451598 0.109485 O\n0.437756 0.215766 0.019349 O\n0.618531 0.905113 0.581915 O\n0.895461 0.860866 0.841603 O\n0.299228 0.103849 0.230480 O\n0.414301 0.332327 0.501638 O\n0.751912 0.713447 0.039746 O\n0.728482 0.384583 0.809919 O\n0.600438 0.533448 0.260393 O\n0.939763 0.626758 0.604539 O\n0.046277 0.129253 0.677557 O\n",
"nsites": 21,
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"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 2.9064780447589627,
"density_atomic": 0.0762481263693636,
"volume": 275.4166036588379,
"volume_molar": 7.8980835946412045,
"formula_full": "Mg1 Mn2 P4 O14",
"formula_reduced": "MgMn2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -163.81118844,
"energy_per_atom": -7.800532782857142,
"energy_above_hull": null,
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"band_gap": 0.4119999999999999,
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"updated_at": "2021-11-28T01:34:46.580000Z",
"spacegroup": 1
},
{
"id": "mp-1265911",
"created_at": "2022-09-04T14:40:09.433307Z",
"structure_string": "Na20 Zr12 Si14 P4 O72\n1.0\n7.963164 -0.037055 4.842241\n2.683691 7.517567 4.849916\n-0.169992 -0.089932 28.229476\nNa Zr Si P O\n20 12 14 4 72\ndirect\n0.389862 0.748169 0.050778 Na\n0.278648 0.452926 0.231853 Na\n0.752006 0.121582 0.135417 Na\n0.248412 0.888222 0.213055 Na\n0.666847 0.242744 0.302183 Na\n0.768606 0.560614 0.094310 Na\n0.358387 0.747901 0.364966 Na\n0.995687 0.954578 0.018243 Na\n0.752116 0.097019 0.450502 Na\n0.521224 0.488679 0.492699 Na\n0.249537 0.861169 0.526705 Na\n0.605094 0.252799 0.627283 Na\n0.922811 0.708361 0.409331 Na\n0.387178 0.742011 0.705962 Na\n0.750193 0.126235 0.802409 Na\n0.308274 0.462460 0.890623 Na\n0.251999 0.891960 0.873557 Na\n0.627625 0.253009 0.973224 Na\n0.841234 0.586913 0.747160 Na\n0.009596 0.011514 0.660458 Na\n0.150327 0.150062 0.045711 Zr\n0.360583 0.354093 0.116152 Zr\n0.145323 0.141126 0.382037 Zr\n0.351470 0.352625 0.452958 Zr\n0.645205 0.648550 0.217477 Zr\n0.150303 0.149972 0.711020 Zr\n0.856009 0.844409 0.284001 Zr\n0.352826 0.356898 0.784726 Zr\n0.648210 0.643938 0.550691 Zr\n0.853829 0.846039 0.616437 Zr\n0.648295 0.647792 0.883136 Zr\n0.858496 0.844136 0.950245 Zr\n0.044407 0.748902 0.156502 Si\n0.465211 0.034078 0.249087 Si\n0.757212 0.444177 0.012247 Si\n0.248459 0.542190 0.322643 Si\n0.545529 0.959154 0.083390 Si\n0.052930 0.738667 0.487817 Si\n0.466474 0.042535 0.583920 Si\n0.750066 0.452572 0.347551 Si\n0.247298 0.552035 0.654532 Si\n0.536875 0.958817 0.417284 Si\n0.046094 0.753117 0.821532 Si\n0.456833 0.030196 0.916477 Si\n0.750204 0.445343 0.679553 Si\n0.251585 0.551604 0.985742 Si\n0.962590 0.250078 0.175967 P\n0.952364 0.243241 0.514500 P\n0.545522 0.957927 0.749281 P\n0.957148 0.249840 0.844065 P\n0.144745 0.258182 0.159276 O\n0.299270 0.515406 0.039538 O\n0.068214 0.921253 0.095599 O\n0.532967 0.134428 0.087403 O\n0.215533 0.573790 0.143627 O\n0.049226 0.766226 0.210529 O\n0.312828 0.057873 0.311243 O\n0.425302 0.214680 0.193351 O\n0.585123 0.438964 0.073741 O\n0.209020 0.368347 0.337901 O\n0.079288 0.725365 0.311320 O\n0.365601 0.999169 0.074589 O\n0.661550 0.997503 0.245517 O\n0.115676 0.286111 0.498082 O\n0.919534 0.257467 0.023903 O\n0.801287 0.615754 0.997951 O\n0.423209 0.552217 0.262061 O\n0.272654 0.524791 0.379259 O\n0.569367 0.779743 0.140867 O\n0.064975 0.910908 0.427324 O\n0.720426 0.927234 0.024145 O\n0.517305 0.132775 0.424743 O\n0.238157 0.573491 0.479438 O\n0.014171 0.786150 0.543047 O\n0.960931 0.235210 0.123512 O\n0.806317 0.420534 0.185975 O\n0.466156 0.862633 0.245675 O\n0.284451 0.055618 0.642029 O\n0.934989 0.090022 0.232961 O\n0.448868 0.209279 0.523995 O\n0.710147 0.478517 0.292988 O\n0.574080 0.436515 0.407870 O\n0.218126 0.367978 0.672845 O\n0.064112 0.724354 0.650107 O\n0.854529 0.737057 0.172686 O\n0.346288 0.982331 0.420730 O\n0.626154 0.028053 0.597576 O\n0.139205 0.255007 0.829395 O\n0.915324 0.271332 0.361023 O\n0.781036 0.630707 0.332419 O\n0.409359 0.577575 0.590676 O\n0.294784 0.526054 0.707520 O\n0.584973 0.775743 0.472721 O\n0.075717 0.918986 0.759503 O\n0.703186 0.940853 0.356012 O\n0.512787 0.120442 0.759949 O\n0.214102 0.572271 0.812133 O\n0.048333 0.781113 0.874117 O\n0.971135 0.197904 0.466008 O\n0.775589 0.400291 0.525580 O\n0.515974 0.856292 0.577165 O\n0.293708 0.045907 0.978041 O\n0.943711 0.080064 0.573723 O\n0.427619 0.215120 0.860781 O\n0.709989 0.463137 0.626756 O\n0.583257 0.420007 0.742051 O\n0.206545 0.382840 0.998121 O\n0.086971 0.740178 0.974702 O\n0.882331 0.696634 0.500996 O\n0.382231 0.984844 0.739782 O\n0.646853 0.985112 0.920228 O\n0.922730 0.268431 0.690872 O\n0.773021 0.628093 0.667080 O\n0.425416 0.558529 0.923589 O\n0.575599 0.784464 0.802221 O\n0.716039 0.938299 0.694392 O\n0.967285 0.216641 0.793626 O\n0.806500 0.429088 0.847528 O\n0.467177 0.868855 0.905104 O\n0.916534 0.100820 0.904085 O\n0.710407 0.478801 0.957834 O\n0.855877 0.739061 0.839025 O\n",
"nsites": 122,
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"elements": [
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],
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"density": 3.1463949394716724,
"density_atomic": 0.0717120191501029,
"volume": 1701.2489879086738,
"volume_molar": 8.397672846716043,
"formula_full": "Na20 Zr12 Si14 P4 O72",
"formula_reduced": "Na10Zr6Si7(PO18)2",
"formula_anonymous": "A2B6C7D10E36",
"energy": -964.88711128,
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"updated_at": "2021-11-28T01:34:45.926000Z",
"spacegroup": 1
},
{
"id": "mp-1236109",
"created_at": "2022-09-04T14:40:09.447051Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-3.999016 4.251523 0.065076\n-4.269779 -4.530507 -0.166377\n-1.890010 2.373053 8.524252\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.374440 0.962305 0.225830 Sr\n0.914515 0.443896 0.185564 Sr\n0.069309 0.608070 0.777605 Sr\n0.626477 0.021316 0.807896 Sr\n0.124825 0.205975 0.857009 Li\n0.501837 0.494272 0.996352 Mn\n0.982758 0.942559 0.067697 Mn\n0.476385 0.281155 0.518551 Cu\n0.545904 0.719933 0.479239 Cu\n0.982556 0.276891 0.498153 Cu\n0.183534 0.016639 0.615585 S\n0.655902 0.516223 0.653803 S\n0.342493 0.479767 0.338043 S\n0.802961 0.005965 0.357868 S\n0.260885 0.182802 0.015230 O\n0.720945 0.801941 0.992534 O\n0.815756 0.317397 0.947086 O\n0.212266 0.691643 0.015955 O\n",
"nsites": 18,
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"elements": [
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"volume": 307.72142970051146,
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"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
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{
"id": "mp-1175244",
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{
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{
"id": "mp-1176554",
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"structure_string": "Li2 V6 O2 F22\n1.0\n-5.289387 0.000000 0.000000\n0.062773 5.467852 0.000000\n-0.010535 -2.676198 -15.403668\nLi V O F\n2 6 2 22\ndirect\n0.768207 0.539849 0.486963 Li\n0.180166 0.696130 0.843613 Li\n0.994755 0.663206 0.328625 V\n0.496410 0.838719 0.675474 V\n0.501821 0.499011 0.003094 V\n0.516695 0.187679 0.332229 V\n0.002103 0.328897 0.663605 V\n0.997289 0.006281 0.006802 V\n0.410858 0.860138 0.778091 O\n0.719245 0.459420 0.354480 O\n0.794806 0.967776 0.354502 F\n0.695524 0.809367 0.024618 F\n0.285432 0.869416 0.313045 F\n0.933345 0.942774 0.888586 F\n0.588609 0.779722 0.555526 F\n0.916552 0.623409 0.217126 F\n0.066975 0.700476 0.445175 F\n0.407718 0.541651 0.112598 F\n0.810674 0.632616 0.688854 F\n0.799350 0.314620 0.022980 F\n0.293440 0.517072 0.640508 F\n0.203628 0.690676 0.974351 F\n0.215468 0.372177 0.309073 F\n0.570990 0.467791 0.889620 F\n0.908406 0.298927 0.551278 F\n0.574576 0.109974 0.219120 F\n0.089074 0.380583 0.778329 F\n0.087813 0.039089 0.117043 F\n0.421484 0.207840 0.443749 F\n0.708706 0.147543 0.690294 F\n0.300752 0.193954 0.979143 F\n0.196837 0.032732 0.642201 F\n",
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"O",
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],
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"formula_full": "Li2 V6 O2 F22",
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},
{
"id": "mp-764768",
"created_at": "2022-09-04T14:40:09.491016Z",
"structure_string": "Li7 Co2 O6\n1.0\n0.004353 2.634982 -4.545634\n1.911360 -5.277946 0.047710\n-6.973167 0.048907 -0.296808\nLi Co O\n7 2 6\ndirect\n0.775727 0.353091 0.916250 Li\n0.346376 0.725973 0.822584 Li\n0.295206 0.219108 0.722181 Li\n0.744009 0.512766 0.607707 Li\n0.592486 0.225051 0.221171 Li\n0.082421 0.726197 0.313207 Li\n0.424663 0.503901 0.118094 Li\n0.727152 0.004773 0.501562 Co\n0.958188 0.989795 0.997165 Co\n0.353490 0.088277 0.951738 O\n0.633370 0.626072 0.885886 O\n0.007584 0.344605 0.676282 O\n0.441556 0.071755 0.449989 O\n0.707713 0.659274 0.393649 O\n0.001162 0.360560 0.132265 O\n",
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"formula_full": "Li7 Co2 O6",
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{
"id": "mp-1234671",
"created_at": "2022-09-04T14:40:09.500345Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.602405 0.469380 -1.273261\n-0.920658 7.800906 -2.632085\n-0.329367 -0.292128 9.612946\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.045244 0.778757 0.012207 Sr\n0.857506 0.315884 0.981520 Sr\n0.462939 0.122211 0.078483 Mg\n0.046523 0.308395 0.618494 Zn\n0.079707 0.682107 0.443551 Zn\n0.684980 0.767943 0.520455 Sn\n0.474312 0.102903 0.483014 Sn\n0.368393 0.461770 0.198852 P\n0.577634 0.527801 0.733789 P\n0.780061 0.990349 0.261453 P\n0.247952 0.035471 0.778824 P\n0.680860 0.566851 0.906538 O\n0.621617 0.414474 0.182018 O\n0.661368 0.687011 0.703056 O\n0.061305 0.172750 0.755907 O\n0.299620 0.492682 0.678184 O\n0.249347 0.899064 0.624281 O\n0.829104 0.141269 0.420302 O\n0.185410 0.965240 0.897237 O\n0.235794 0.290587 0.176608 O\n0.812327 0.047624 0.129429 O\n0.216577 0.540110 0.084373 O\n0.375811 0.594379 0.368352 O\n0.701195 0.364559 0.646735 O\n0.495664 0.959233 0.222429 O\n0.931690 0.836780 0.269034 O\n0.499201 0.128237 0.865501 O\n",
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],
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"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
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]
}