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{
"id": "mp-1191105",
"created_at": "2022-09-04T14:39:08.014642Z",
"structure_string": "Re1 Ru2 N10 Cl10\n1.0\n3.991952 6.247857 0.000000\n-3.991952 6.247857 0.000000\n0.000000 2.824132 12.803947\nRe Ru N Cl\n1 2 10 10\ndirect\n0.000000 0.000000 0.500000 Re\n0.407946 0.407946 0.821846 Ru\n0.592054 0.592054 0.178154 Ru\n0.186660 0.327100 0.711901 N\n0.327100 0.186660 0.711901 N\n0.813340 0.672900 0.288099 N\n0.672900 0.813340 0.288099 N\n0.191738 0.538881 0.896551 N\n0.538881 0.191738 0.896551 N\n0.808262 0.461119 0.103449 N\n0.461119 0.808262 0.103449 N\n0.556781 0.556781 0.783053 N\n0.443219 0.443219 0.216947 N\n0.188625 0.188625 0.477873 Cl\n0.811375 0.811375 0.522127 Cl\n0.978448 0.978448 0.681164 Cl\n0.021552 0.021552 0.318836 Cl\n0.291975 0.708025 0.500000 Cl\n0.708025 0.291975 0.500000 Cl\n0.079408 0.079408 0.966383 Cl\n0.920592 0.920592 0.033617 Cl\n0.672785 0.672785 0.815966 Cl\n0.327215 0.327215 0.184034 Cl\n",
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{
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"structure_string": "Fe7 Co1\n1.0\n-2.860572 2.860572 2.860572\n2.860572 -2.860572 2.860572\n2.860572 2.860572 -2.860572\nFe Co\n7 1\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Co\n",
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"formula_full": "Fe7 Co1",
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"updated_at": "2021-11-28T01:34:25.560000Z",
"spacegroup": 229
},
{
"id": "mp-4805",
"created_at": "2022-09-04T14:39:08.016723Z",
"structure_string": "Gd2 S1 O2\n1.0\n1.934352 -3.350396 0.000000\n1.934352 3.350396 0.000000\n0.000000 0.000000 6.695023\nGd S O\n2 1 2\ndirect\n0.333333 0.666667 0.718643 Gd\n0.666667 0.333333 0.281357 Gd\n0.000000 0.000000 0.000000 S\n0.666667 0.333333 0.630227 O\n0.333333 0.666667 0.369773 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.24393362894811,
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"volume": 86.77881539229824,
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"formula_full": "Gd2 S1 O2",
"formula_reduced": "Gd2SO2",
"formula_anonymous": "AB2C2",
"energy": -59.840525330000006,
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"updated_at": "2021-11-28T01:34:37.146000Z",
"spacegroup": 164
},
{
"id": "mp-633403",
"created_at": "2022-09-04T14:39:08.035930Z",
"structure_string": "Cu6 As8\n1.0\n-1.767689 4.261728 9.347491\n1.767689 -4.261728 9.347491\n1.767689 4.261728 -9.347491\nCu As\n6 8\ndirect\n0.272058 0.431265 0.840792 Cu\n0.727942 0.568735 0.159208 Cu\n0.409527 0.568735 0.840792 Cu\n0.590473 0.431265 0.159208 Cu\n0.318944 0.318944 0.000000 Cu\n0.681056 0.681056 0.000000 Cu\n0.132102 0.838575 0.293528 As\n0.867898 0.161425 0.706472 As\n0.454953 0.161425 0.293528 As\n0.545047 0.838575 0.706472 As\n0.212957 0.000000 0.212957 As\n0.787043 0.000000 0.787043 As\n0.228410 0.728410 0.500000 As\n0.771590 0.271590 0.500000 As\n",
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"elements": [
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"density": 5.781172982420961,
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"volume": 281.67391772672545,
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"formula_full": "Cu6 As8",
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"spacegroup": 71
},
{
"id": "mp-1226621",
"created_at": "2022-09-04T14:39:08.052447Z",
"structure_string": "Ce1 Ga3 Ag1\n1.0\n4.345808 0.000000 0.000000\n0.000000 4.345808 0.000000\n2.172904 2.172904 5.412284\nCe Ga Ag\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.386717 0.386717 0.226566 Ga\n0.613283 0.613283 0.773434 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ag\n",
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"elements": [
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"Ga",
"Ag"
],
"chemical_system": "Ag-Ce-Ga",
"density": 7.4265859922327655,
"density_atomic": 0.0489157094677732,
"volume": 102.21665093693706,
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"formula_full": "Ce1 Ga3 Ag1",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:34:27.319000Z",
"spacegroup": 119
},
{
"id": "mp-557668",
"created_at": "2022-09-04T14:39:08.079278Z",
"structure_string": "Mn1 Pt1 F6\n1.0\n4.973630 -2.681816 0.000000\n4.973630 2.681816 0.000000\n3.527576 0.000000 4.414219\nMn Pt F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Pt\n0.623386 0.857950 0.260967 F\n0.260967 0.623386 0.857950 F\n0.142050 0.739033 0.376614 F\n0.739033 0.376614 0.142050 F\n0.376614 0.142050 0.739033 F\n0.857950 0.260967 0.623386 F\n",
"nsites": 8,
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"elements": [
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"density": 5.133091776456328,
"density_atomic": 0.06793657748052696,
"volume": 117.75688880254653,
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"formula_full": "Mn1 Pt1 F6",
"formula_reduced": "MnPtF6",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:34:44.701000Z",
"spacegroup": 148
},
{
"id": "mp-1212594",
"created_at": "2022-09-04T14:39:08.081747Z",
"structure_string": "In12 Te12 Br4\n1.0\n4.423242 0.000000 0.000000\n0.000000 11.911994 0.000000\n0.000000 0.000000 21.049380\nIn Te Br\n12 12 4\ndirect\n0.250000 0.673235 0.990174 In\n0.750000 0.326765 0.009826 In\n0.750000 0.826765 0.490174 In\n0.250000 0.173235 0.509826 In\n0.250000 0.546387 0.103650 In\n0.750000 0.453613 0.896350 In\n0.750000 0.953613 0.603650 In\n0.250000 0.046387 0.396350 In\n0.250000 0.660816 0.633816 In\n0.750000 0.339184 0.366184 In\n0.750000 0.839184 0.133816 In\n0.250000 0.160816 0.866184 In\n0.250000 0.728800 0.194605 Te\n0.750000 0.271200 0.805395 Te\n0.750000 0.771200 0.694605 Te\n0.250000 0.228800 0.305395 Te\n0.250000 0.669497 0.498715 Te\n0.750000 0.330503 0.501285 Te\n0.750000 0.830503 0.998715 Te\n0.250000 0.169497 0.001285 Te\n0.250000 0.596796 0.861356 Te\n0.750000 0.403204 0.138644 Te\n0.750000 0.903204 0.361356 Te\n0.250000 0.096796 0.638644 Te\n0.250000 0.955057 0.831972 Br\n0.750000 0.044943 0.168028 Br\n0.750000 0.544943 0.331972 Br\n0.250000 0.455057 0.668028 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Br"
],
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"density": 4.833961300564272,
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"volume": 1109.0840894917933,
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"formula_full": "In12 Te12 Br4",
"formula_reduced": "In3Te3Br",
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"energy": -96.85495971,
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"spacegroup": 62
},
{
"id": "mp-1210330",
"created_at": "2022-09-04T14:39:08.084818Z",
"structure_string": "Na8 Zr4 Ge10 H2 O32\n1.0\n5.532942 0.000000 0.000000\n0.000000 7.170180 0.000000\n0.000000 6.289000 20.537587\nNa Zr Ge H O\n8 4 10 2 32\ndirect\n0.739801 0.615483 0.526792 Na\n0.260199 0.384517 0.473208 Na\n0.739801 0.384517 0.973208 Na\n0.260199 0.615483 0.026792 Na\n0.504745 0.758614 0.209332 Na\n0.495255 0.241386 0.790668 Na\n0.504745 0.241386 0.290668 Na\n0.495255 0.758614 0.709332 Na\n0.264264 0.886533 0.411197 Zr\n0.735736 0.113467 0.588803 Zr\n0.264264 0.113467 0.088803 Zr\n0.735736 0.886533 0.911197 Zr\n0.992537 0.000000 0.250000 Ge\n0.007463 0.000000 0.750000 Ge\n0.787498 0.806866 0.078428 Ge\n0.212502 0.193134 0.921572 Ge\n0.787498 0.193134 0.421572 Ge\n0.212502 0.806866 0.578428 Ge\n0.755519 0.646303 0.365128 Ge\n0.244481 0.353697 0.634872 Ge\n0.755519 0.353697 0.134872 Ge\n0.244481 0.646303 0.865128 Ge\n0.177553 0.500000 0.250000 H\n0.822447 0.500000 0.750000 H\n0.456160 0.657014 0.389803 O\n0.543840 0.342986 0.610197 O\n0.456160 0.342986 0.110197 O\n0.543840 0.657014 0.889803 O\n0.828738 0.965806 0.687611 O\n0.171262 0.034194 0.312389 O\n0.828738 0.034194 0.812389 O\n0.171262 0.965806 0.187611 O\n0.667721 0.745792 0.010750 O\n0.332279 0.254208 0.989250 O\n0.667721 0.254208 0.489250 O\n0.332279 0.745792 0.510750 O\n0.910394 0.881909 0.564721 O\n0.089606 0.118091 0.435279 O\n0.910394 0.118091 0.935279 O\n0.089606 0.881909 0.064721 O\n0.787668 0.799487 0.281923 O\n0.212332 0.200513 0.718077 O\n0.787668 0.200513 0.218077 O\n0.212332 0.799487 0.781923 O\n0.966947 0.687447 0.420520 O\n0.033053 0.312553 0.579480 O\n0.966947 0.312553 0.079480 O\n0.033053 0.687447 0.920520 O\n0.590735 0.958289 0.106558 O\n0.409265 0.041711 0.893442 O\n0.590735 0.041711 0.393442 O\n0.409265 0.958289 0.606558 O\n0.788595 0.588496 0.148263 O\n0.211405 0.411504 0.851737 O\n0.788595 0.411504 0.351737 O\n0.211405 0.588496 0.648263 O\n",
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],
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"formula_full": "Na8 Zr4 Ge10 H2 O32",
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"spacegroup": 13
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{
"id": "mp-11193",
"created_at": "2022-09-04T14:39:08.096502Z",
"structure_string": "V2 Au2 S4\n1.0\n1.612737 -2.793343 0.000000\n1.612737 2.793343 0.000000\n0.000000 0.000000 15.188637\nV Au S\n2 2 4\ndirect\n0.333333 0.666667 0.250000 V\n0.666667 0.333333 0.750000 V\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.344196 S\n0.000000 0.000000 0.844196 S\n0.000000 0.000000 0.155804 S\n0.000000 0.000000 0.655804 S\n",
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],
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"formula_full": "V2 Au2 S4",
"formula_reduced": "VAuS2",
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{
"id": "mp-1232997",
"created_at": "2022-09-04T14:39:08.017062Z",
"structure_string": "Li1 Cu1 P4 Ru2 O14\n1.0\n4.943839 -0.039642 0.174932\n-2.070087 -6.494246 0.275745\n0.003182 0.136966 -8.440760\nLi Cu P Ru O\n1 1 4 2 14\ndirect\n0.462414 0.204311 0.828131 Li\n0.985251 0.004309 0.488072 Cu\n0.397793 0.755566 0.807833 P\n0.611769 0.249163 0.191542 P\n0.023611 0.657967 0.268518 P\n0.969935 0.346717 0.727999 P\n0.495543 0.503045 0.496420 Ru\n0.995414 0.999152 0.004032 Ru\n0.139887 0.832070 0.162824 O\n0.856267 0.175571 0.839140 O\n0.490605 0.755408 0.635911 O\n0.504763 0.248613 0.360377 O\n0.193221 0.526367 0.834957 O\n0.797813 0.479412 0.159393 O\n0.220775 0.907670 0.823736 O\n0.800871 0.106477 0.181461 O\n0.254950 0.570857 0.325101 O\n0.714592 0.414226 0.676789 O\n0.630679 0.778290 0.936965 O\n0.379934 0.215492 0.056406 O\n0.138359 0.280176 0.592378 O\n0.852220 0.720624 0.406704 O\n",
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{
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"created_at": "2022-09-04T14:39:08.954548Z",
"structure_string": "Li4 V12 Co8 O48\n1.0\n8.876105 0.000000 0.000000\n0.000000 8.589747 0.000000\n0.000000 8.526683 12.110688\nLi V Co O\n4 12 8 48\ndirect\n0.216574 0.995671 0.185110 Li\n0.716574 0.004329 0.314890 Li\n0.283426 0.995671 0.685110 Li\n0.783426 0.004329 0.814890 Li\n0.749425 0.537720 0.491552 V\n0.615455 0.259252 0.855629 V\n0.884690 0.971651 0.138691 V\n0.115455 0.740748 0.644371 V\n0.384690 0.028349 0.361309 V\n0.249425 0.462280 0.008448 V\n0.750575 0.537720 0.991552 V\n0.615310 0.971651 0.638691 V\n0.884545 0.259252 0.355629 V\n0.115310 0.028349 0.861309 V\n0.384545 0.740748 0.144371 V\n0.250575 0.462280 0.508448 V\n0.974751 0.366002 0.886303 Co\n0.474751 0.633998 0.613697 Co\n0.027809 0.872200 0.379489 Co\n0.527809 0.127800 0.120511 Co\n0.472191 0.872200 0.879489 Co\n0.972191 0.127800 0.620511 Co\n0.525249 0.366002 0.386303 Co\n0.025249 0.633998 0.113697 Co\n0.110540 0.179413 0.902181 O\n0.340556 0.465972 0.612084 O\n0.118527 0.640960 0.438646 O\n0.421977 0.898950 0.181754 O\n0.629348 0.515775 0.590705 O\n0.814318 0.271834 0.850441 O\n0.562255 0.153775 0.990313 O\n0.011506 0.891901 0.246605 O\n0.706523 0.991867 0.181633 O\n0.833910 0.763556 0.422640 O\n0.524354 0.472397 0.766699 O\n0.024354 0.527603 0.733301 O\n0.443116 0.798257 0.463441 O\n0.943116 0.201743 0.036559 O\n0.333910 0.236444 0.077360 O\n0.206523 0.008133 0.318367 O\n0.062255 0.846225 0.509687 O\n0.314318 0.728166 0.649559 O\n0.129348 0.484225 0.909295 O\n0.511506 0.108099 0.253395 O\n0.840556 0.534028 0.887916 O\n0.610540 0.820587 0.597819 O\n0.921977 0.101050 0.318246 O\n0.618527 0.359040 0.061354 O\n0.381473 0.640960 0.938646 O\n0.078023 0.898950 0.681754 O\n0.389460 0.179413 0.402181 O\n0.159444 0.465972 0.112084 O\n0.488494 0.891901 0.746605 O\n0.870652 0.515775 0.090705 O\n0.685682 0.271834 0.350441 O\n0.937745 0.153775 0.490313 O\n0.793477 0.991867 0.681633 O\n0.666090 0.763556 0.922640 O\n0.056884 0.798257 0.963441 O\n0.556884 0.201743 0.536559 O\n0.975646 0.472397 0.266699 O\n0.475646 0.527603 0.233301 O\n0.166090 0.236444 0.577360 O\n0.293477 0.008133 0.818367 O\n0.988494 0.108099 0.753395 O\n0.437745 0.846225 0.009687 O\n0.185682 0.728166 0.149559 O\n0.370652 0.484225 0.409295 O\n0.578023 0.101050 0.818246 O\n0.881473 0.359040 0.561354 O\n0.659444 0.534028 0.387916 O\n0.889460 0.820587 0.097819 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-O-V",
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"density_atomic": 0.07797598636174952,
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"volume_molar": 7.723070961952091,
"formula_full": "Li4 V12 Co8 O48",
"formula_reduced": "LiV3(CoO6)2",
"formula_anonymous": "AB2C3D12",
"energy": -542.72823249,
"energy_per_atom": -7.537892117916666,
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"formation_energy": null,
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"energy_uncorrected": -476.2482324900001,
"band_gap": 0.2202,
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"total_magnetization": 8.0001527,
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"updated_at": "2021-11-28T01:34:40.831000Z",
"spacegroup": 14
},
{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
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],
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"volume_molar": 8.151352847576732,
"formula_full": "K8 Fe4 Sn4 P12 O48",
"formula_reduced": "K2FeSn(PO4)3",
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"updated_at": "2021-11-28T01:34:25.949000Z",
"spacegroup": 198
}
]
}