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{
"id": "mp-1173558",
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"structure_string": "Na2 Mn4 Fe2 Ag2 P6 O24\n1.0\n6.429409 6.108726 0.000000\n-6.429409 6.108726 0.000000\n0.000000 2.722486 6.004251\nNa Mn Fe Ag P O\n2 4 2 2 6 24\ndirect\n0.500668 0.499548 0.251188 Na\n0.500452 0.499332 0.748812 Na\n0.265815 0.734185 0.500000 Mn\n0.730144 0.269856 0.000000 Mn\n0.374098 0.066154 0.612356 Mn\n0.933846 0.625902 0.387644 Mn\n0.618656 0.936063 0.883214 Fe\n0.063937 0.381344 0.116786 Fe\n0.989844 0.010156 0.500000 Ag\n0.014665 0.985335 0.000000 Ag\n0.714568 0.285432 0.500000 P\n0.288408 0.711592 0.000000 P\n0.651933 0.872958 0.379245 P\n0.127042 0.348067 0.620755 P\n0.349027 0.130055 0.119049 P\n0.869945 0.650973 0.880951 P\n0.603184 0.948996 0.570412 O\n0.051004 0.396816 0.429588 O\n0.408393 0.049496 0.933999 O\n0.950504 0.591607 0.066001 O\n0.549829 0.262892 0.473578 O\n0.737108 0.450171 0.526422 O\n0.464675 0.738253 0.997055 O\n0.261747 0.535325 0.002945 O\n0.258836 0.819232 0.788430 O\n0.180768 0.741164 0.211570 O\n0.736486 0.162895 0.714488 O\n0.837105 0.263514 0.285512 O\n0.319346 0.000664 0.348263 O\n0.999336 0.680654 0.651737 O\n0.658116 0.997182 0.149527 O\n0.002818 0.341884 0.850473 O\n0.273443 0.469481 0.568974 O\n0.530519 0.726557 0.431026 O\n0.727308 0.527172 0.924512 O\n0.472828 0.272692 0.075488 O\n0.163290 0.174562 0.645107 O\n0.825438 0.836710 0.354893 O\n0.811591 0.816721 0.881407 O\n0.183279 0.188409 0.118593 O\n",
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"formula_full": "Na2 Mn4 Fe2 Ag2 P6 O24",
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"spacegroup": 5
},
{
"id": "mp-1210589",
"created_at": "2022-09-04T14:39:12.505023Z",
"structure_string": "Na2 Ca5 Ti1 Si4 O16 F2\n1.0\n5.775717 0.000000 0.000000\n-0.010849 7.453219 0.000000\n-2.001392 -1.904523 9.405601\nNa Ca Ti Si O F\n2 5 1 4 16 2\ndirect\n0.560288 0.588640 0.380634 Na\n0.062320 0.830331 0.384245 Na\n0.845939 0.422731 0.747923 Ca\n0.563440 0.091206 0.390680 Ca\n0.275942 0.241611 0.017528 Ca\n0.281180 0.739997 0.022039 Ca\n0.847455 0.923626 0.747131 Ca\n0.044767 0.342425 0.398619 Ti\n0.318827 0.684095 0.670741 Si\n0.815765 0.548059 0.108378 Si\n0.814896 0.979511 0.099151 Si\n0.311056 0.115469 0.663709 Si\n0.992112 0.477334 0.001329 O\n0.128873 0.186648 0.767144 O\n0.589060 0.171630 0.724323 O\n0.536204 0.000228 0.033384 O\n0.847363 0.775758 0.144518 O\n0.888074 0.118282 0.257265 O\n0.536193 0.491872 0.049218 O\n0.236203 0.164103 0.503775 O\n0.594878 0.670701 0.744477 O\n0.997147 0.993375 0.995438 O\n0.298916 0.279012 0.268598 O\n0.810822 0.352398 0.495219 O\n0.897947 0.501287 0.268777 O\n0.131573 0.667347 0.771831 O\n0.252444 0.545452 0.512777 O\n0.278141 0.887655 0.626044 O\n0.366328 0.822181 0.267071 F\n0.756649 0.874236 0.501935 F\n",
"nsites": 30,
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"elements": [
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],
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"density_atomic": 0.0740943198078614,
"volume": 404.88933669672485,
"volume_molar": 8.127668592702367,
"formula_full": "Na2 Ca5 Ti1 Si4 O16 F2",
"formula_reduced": "Na2Ca5TiSi4(O8F)2",
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"energy": -222.55991356,
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"updated_at": "2021-11-28T01:34:38.570000Z",
"spacegroup": 1
},
{
"id": "mp-1233121",
"created_at": "2022-09-04T14:39:13.041259Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.619331 -0.007962 -1.511079\n-1.388855 6.664851 -2.789557\n-0.538781 -0.175287 10.766138\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.375101 0.656643 0.977368 Sr\n0.787725 0.109896 0.934900 Sr\n0.097852 0.969443 0.190106 Mg\n0.058559 0.426232 0.571012 Zn\n0.897179 0.651803 0.346411 Zn\n0.598935 0.852211 0.539042 Sn\n0.423295 0.241468 0.582390 Sn\n0.274321 0.435278 0.190267 P\n0.811462 0.621809 0.821689 P\n0.703233 0.040210 0.280624 P\n0.173593 0.920121 0.713285 P\n0.964308 0.770875 0.981657 O\n0.555474 0.504226 0.219237 O\n0.680375 0.738798 0.740797 O\n0.970643 0.043393 0.720394 O\n0.610329 0.460788 0.819245 O\n0.058291 0.712774 0.569930 O\n0.755970 0.257807 0.395138 O\n0.298734 0.898901 0.851203 O\n0.203209 0.220478 0.177510 O\n0.726320 0.023287 0.136923 O\n0.124116 0.431825 0.043185 O\n0.201160 0.587429 0.313675 O\n0.983701 0.504755 0.753979 O\n0.443262 0.916057 0.244953 O\n0.917013 0.928275 0.330975 O\n0.389172 0.038181 0.691603 O\n",
"nsites": 27,
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"elements": [
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],
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"density_atomic": 0.06843400002621598,
"volume": 394.5407252192876,
"volume_molar": 8.799925121566785,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
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"energy": -185.65190762,
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"updated_at": "2021-11-28T01:34:36.480000Z",
"spacegroup": 1
},
{
"id": "mp-684935",
"created_at": "2022-09-04T14:43:49.113488Z",
"structure_string": "Ba2 Ho2 Al3 Si5 N11 O3\n1.0\n3.168268 -5.487602 0.000000\n3.168268 5.487602 0.000000\n0.000000 0.000000 10.729854\nBa Ho Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.128482 Ba\n0.666667 0.333333 0.651768 Ba\n0.333333 0.666667 0.628178 Ho\n0.666667 0.333333 0.350459 Ho\n0.160312 0.839688 0.434138 Al\n0.160312 0.320623 0.434138 Al\n0.679377 0.839688 0.434138 Al\n0.000000 0.000000 0.712535 Si\n0.000000 0.000000 0.215724 Si\n0.341673 0.170837 0.931032 Si\n0.829163 0.658327 0.931032 Si\n0.829163 0.170837 0.931032 Si\n0.146165 0.853835 0.265386 N\n0.146165 0.292329 0.265386 N\n0.000000 0.000000 0.536938 N\n0.000000 0.000000 0.018976 N\n0.283753 0.141876 0.780398 N\n0.488035 0.511965 0.487594 N\n0.707671 0.853835 0.265386 N\n0.488035 0.976070 0.487594 N\n0.858124 0.716247 0.780398 N\n0.023930 0.511965 0.487594 N\n0.858124 0.141876 0.780398 N\n0.939603 0.469801 0.974084 O\n0.530199 0.060397 0.974084 O\n0.530199 0.469801 0.974084 O\n",
"nsites": 26,
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"elements": [
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"Ho",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-Ho-N-O-Si",
"density": 4.575056063728946,
"density_atomic": 0.06968591760214457,
"volume": 373.10264246559706,
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"formula_full": "Ba2 Ho2 Al3 Si5 N11 O3",
"formula_reduced": "Ba2Ho2Al3Si5N11O3",
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"energy": -193.3470372,
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"spacegroup": 156
},
{
"id": "mp-1235551",
"created_at": "2022-09-04T14:43:49.925661Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n6.723540 -0.062369 -2.174367\n-2.145431 7.201929 -0.220049\n-0.240462 -0.170456 4.958898\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.568953 0.314778 0.201598 Li\n0.211033 0.656742 0.179504 Al\n0.830420 0.343500 0.811899 Al\n0.172650 0.471876 0.713346 H\n0.875742 0.547073 0.290930 H\n0.177081 0.864402 0.801261 H\n0.809276 0.139848 0.173518 H\n0.722085 0.790549 0.771659 Pb\n0.215854 0.128498 0.349837 Pb\n0.114415 0.456107 0.867179 O\n0.911825 0.555243 0.117705 O\n0.116757 0.840233 0.951377 O\n0.870943 0.146332 0.023087 O\n0.285145 0.827934 0.508712 F\n0.736820 0.180296 0.470702 F\n0.279728 0.497054 0.447763 F\n0.741699 0.504251 0.533393 F\n0.483829 0.735585 0.194375 F\n0.563247 0.286739 0.829655 F\n",
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"elements": [
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],
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"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
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{
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"structure_string": "Zr4 H32 C8 S4 O8 F16\n1.0\n4.027371 -6.838014 0.000000\n4.027371 6.838014 0.000000\n0.000000 0.000000 15.744451\nZr H C S O F\n4 32 8 4 8 16\ndirect\n0.526357 0.468037 0.886247 Zr\n0.468037 0.526357 0.113753 Zr\n0.968037 0.026357 0.386247 Zr\n0.026357 0.968037 0.613753 Zr\n0.808410 0.208047 0.065852 H\n0.208047 0.808410 0.934148 H\n0.708047 0.308410 0.565852 H\n0.308410 0.708047 0.434148 H\n0.769823 0.012453 0.995521 H\n0.012453 0.769823 0.004479 H\n0.512453 0.269823 0.495521 H\n0.269823 0.512453 0.504479 H\n0.201235 0.011827 0.979320 H\n0.011827 0.201235 0.020680 H\n0.511827 0.701235 0.479320 H\n0.701235 0.511827 0.520680 H\n0.805015 0.214849 0.780231 H\n0.214849 0.805015 0.219769 H\n0.714849 0.305015 0.280231 H\n0.305015 0.714849 0.719769 H\n0.768434 0.017546 0.848772 H\n0.017546 0.768434 0.151228 H\n0.517546 0.268434 0.348772 H\n0.268434 0.517546 0.651228 H\n0.206475 0.009401 0.176774 H\n0.009401 0.206475 0.823226 H\n0.509401 0.706475 0.676774 H\n0.706475 0.509401 0.323226 H\n0.458865 0.337062 0.711732 H\n0.337062 0.458865 0.288268 H\n0.837062 0.958865 0.211732 H\n0.958865 0.837062 0.788268 H\n0.538975 0.662232 0.287492 H\n0.662232 0.538975 0.712508 H\n0.162232 0.038975 0.787492 H\n0.038975 0.162232 0.212508 H\n0.859456 0.171098 0.835200 C\n0.171098 0.859456 0.164800 C\n0.671098 0.359456 0.335200 C\n0.359456 0.671098 0.664800 C\n0.861094 0.165602 0.009902 C\n0.165602 0.861094 0.990098 C\n0.665602 0.361094 0.509902 C\n0.361094 0.665602 0.490098 C\n0.861212 0.313856 0.923801 S\n0.313856 0.861212 0.076199 S\n0.813856 0.361212 0.423801 S\n0.361212 0.813856 0.576199 S\n0.655316 0.290487 0.924245 O\n0.290487 0.655316 0.075755 O\n0.790487 0.155316 0.424245 O\n0.155316 0.790487 0.575755 O\n0.566831 0.430735 0.747922 O\n0.430735 0.566831 0.252078 O\n0.930735 0.066831 0.247922 O\n0.066831 0.930735 0.752078 O\n0.645287 0.645287 0.000000 F\n0.145287 0.145287 0.500000 F\n0.349145 0.349145 0.000000 F\n0.849145 0.849145 0.500000 F\n0.296147 0.211729 0.848226 F\n0.211729 0.296147 0.151774 F\n0.711729 0.796147 0.348226 F\n0.796147 0.711729 0.651774 F\n0.687473 0.791167 0.148981 F\n0.791167 0.687473 0.851019 F\n0.291167 0.187473 0.648981 F\n0.187473 0.291167 0.351019 F\n0.389707 0.614815 0.861275 F\n0.614815 0.389707 0.138725 F\n0.114815 0.889707 0.361275 F\n0.889707 0.114815 0.638725 F\n",
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"formula_full": "Zr4 H32 C8 S4 O8 F16",
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{
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"structure_string": "Na4 Nd4 Ti4 Nb4 O24 F4\n1.0\n7.378429 0.000000 0.000000\n0.000000 7.378429 0.000000\n0.000000 0.000000 10.475477\nNa Nd Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.500000 0.729606 0.000000 Na\n0.500000 0.270394 0.500000 Na\n0.729606 0.500000 0.750000 Na\n0.270394 0.500000 0.250000 Na\n0.000000 0.725994 0.000000 Nd\n0.274006 0.000000 0.250000 Nd\n0.725994 0.000000 0.750000 Nd\n0.000000 0.274006 0.500000 Nd\n0.764671 0.000000 0.250000 Ti\n0.000000 0.235329 0.000000 Ti\n0.235329 0.000000 0.750000 Ti\n0.000000 0.764671 0.500000 Ti\n0.500000 0.757483 0.500000 Nb\n0.242517 0.500000 0.750000 Nb\n0.500000 0.242517 0.000000 Nb\n0.757483 0.500000 0.250000 Nb\n0.556722 0.948101 0.367710 O\n0.751468 0.773190 0.571739 O\n0.958366 0.958366 0.375000 O\n0.041634 0.041634 0.875000 O\n0.051899 0.443278 0.882290 O\n0.041634 0.958366 0.625000 O\n0.226810 0.248532 0.678261 O\n0.226810 0.751468 0.821739 O\n0.248532 0.226810 0.071739 O\n0.443278 0.051899 0.867710 O\n0.437841 0.437841 0.875000 O\n0.443278 0.948101 0.632290 O\n0.562159 0.437841 0.125000 O\n0.562159 0.562159 0.375000 O\n0.556722 0.051899 0.132290 O\n0.773190 0.751468 0.178261 O\n0.751468 0.226810 0.928261 O\n0.773190 0.248532 0.321739 O\n0.948101 0.556722 0.382290 O\n0.958366 0.041634 0.125000 O\n0.948101 0.443278 0.117710 O\n0.051899 0.556722 0.617710 O\n0.248532 0.773190 0.428261 O\n0.437841 0.562159 0.625000 O\n0.741283 0.258717 0.625000 F\n0.258717 0.741283 0.125000 F\n0.258717 0.258717 0.375000 F\n0.741283 0.741283 0.875000 F\n",
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{
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