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{
"id": "mp-699555",
"created_at": "2022-09-04T14:45:03.089511Z",
"structure_string": "Cr4 C26 S2 N6 O20 F10\n1.0\n6.468083 0.000000 0.000000\n-2.032817 11.928054 0.000000\n-1.603698 -0.899644 14.276516\nCr C S N O F\n4 26 2 6 20 10\ndirect\n0.520888 0.835013 0.310762 Cr\n0.887773 0.734953 0.909880 Cr\n0.479112 0.164987 0.689238 Cr\n0.112227 0.265047 0.090120 Cr\n0.163645 0.814668 0.896277 C\n0.724744 0.969996 0.311418 C\n0.232000 0.184580 0.189273 C\n0.682275 0.793030 0.420441 C\n0.015605 0.659006 0.008850 C\n0.330906 0.248819 0.765603 C\n0.641867 0.089716 0.612083 C\n0.690730 0.295583 0.691345 C\n0.159970 0.152384 0.000967 C\n0.968871 0.473136 0.696315 C\n0.625574 0.121923 0.800519 C\n0.381353 0.351590 0.075634 C\n0.768000 0.815420 0.810727 C\n0.984395 0.340994 0.991150 C\n0.374426 0.878077 0.199481 C\n0.669094 0.751181 0.234397 C\n0.840030 0.847616 0.999033 C\n0.317725 0.206970 0.579559 C\n0.921804 0.623516 0.818125 C\n0.309270 0.704417 0.308655 C\n0.078196 0.376484 0.181875 C\n0.275256 0.030004 0.688582 C\n0.618647 0.648410 0.924366 C\n0.031129 0.526864 0.303685 C\n0.836355 0.185332 0.103723 C\n0.358133 0.910284 0.387917 C\n0.705438 0.413847 0.374348 S\n0.294562 0.586153 0.625652 S\n0.940807 0.555227 0.758328 N\n0.110411 0.472967 0.638771 N\n0.889589 0.527033 0.361229 N\n0.826001 0.376679 0.695214 N\n0.173999 0.623321 0.304786 N\n0.059193 0.444773 0.241672 N\n0.286508 0.902385 0.130748 O\n0.247887 0.303216 0.813151 O\n0.698630 0.863677 0.750544 O\n0.256486 0.953468 0.434814 O\n0.191599 0.084713 0.947333 O\n0.713492 0.097615 0.869252 O\n0.094659 0.614479 0.069400 O\n0.456311 0.595218 0.933754 O\n0.808401 0.915287 0.052667 O\n0.543689 0.404782 0.066246 O\n0.743514 0.046532 0.565186 O\n0.752113 0.696784 0.186849 O\n0.301370 0.136323 0.249456 O\n0.333651 0.859636 0.888999 O\n0.215369 0.229792 0.514620 O\n0.784631 0.770208 0.485380 O\n0.155028 0.947477 0.689225 O\n0.844972 0.052523 0.310775 O\n0.666349 0.140364 0.111001 O\n0.905341 0.385521 0.930600 O\n0.256104 0.558971 0.514050 F\n0.350394 0.623155 0.737532 F\n0.649606 0.376845 0.262468 F\n0.525682 0.492987 0.364578 F\n0.126610 0.672101 0.616589 F\n0.743896 0.441029 0.485950 F\n0.873390 0.327899 0.383411 F\n0.521960 0.310514 0.392005 F\n0.474318 0.507013 0.635422 F\n0.478040 0.689486 0.607995 F\n",
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"elements": [
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"S",
"N",
"O",
"F"
],
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"density": 1.7765449273607998,
"density_atomic": 0.061736427634191716,
"volume": 1101.4566700056241,
"volume_molar": 9.754598687962853,
"formula_full": "Cr4 C26 S2 N6 O20 F10",
"formula_reduced": "Cr2C13SN3(O2F)5",
"formula_anonymous": "AB2C3D5E10F13",
"energy": -509.76065678,
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"energy_uncorrected": -481.23865678,
"band_gap": 1.8131,
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"updated_at": "2021-11-28T01:36:48.599000Z",
"spacegroup": 2
},
{
"id": "mp-534982",
"created_at": "2022-09-04T14:46:02.019223Z",
"structure_string": "Al13 Si5 H14 Cl1 O34 F4\n1.0\n9.873647 0.000000 0.000000\n4.914669 8.584817 0.000000\n4.886615 2.796800 8.133117\nAl Si H Cl O F\n13 5 14 1 34 4\ndirect\n0.233475 0.601038 0.228235 Al\n0.593697 0.234783 0.236853 Al\n0.935436 0.245774 0.231187 Al\n0.227290 0.939743 0.233535 Al\n0.233668 0.228162 0.600187 Al\n0.939250 0.599862 0.213289 Al\n0.597007 0.939787 0.230187 Al\n0.232617 0.236344 0.936938 Al\n0.940417 0.215916 0.606662 Al\n0.233361 0.934961 0.595825 Al\n0.594145 0.231383 0.938296 Al\n0.234494 0.593233 0.934077 Al\n0.247033 0.252974 0.248275 Al\n0.886512 0.886580 0.342328 Si\n0.751038 0.745148 0.746812 Si\n0.343862 0.884193 0.885342 Si\n0.885798 0.339304 0.888141 Si\n0.884380 0.882205 0.882342 Si\n0.650703 0.355871 0.345070 H\n0.353597 0.650839 0.347859 H\n0.654108 0.650583 0.320081 H\n0.352051 0.346474 0.650923 H\n0.650884 0.326079 0.651361 H\n0.337262 0.646876 0.646835 H\n0.988881 0.486785 0.483935 H\n0.487968 0.063582 0.488318 H\n0.797277 0.529551 0.528313 H\n0.525752 0.811719 0.521124 H\n0.507470 0.065904 0.913133 H\n0.056767 0.466583 0.008237 H\n0.527457 0.521812 0.818900 H\n0.497183 0.496102 0.067890 H\n0.500717 0.499946 0.499413 Cl\n0.999632 0.726598 0.273941 O\n0.726202 0.998976 0.275241 O\n0.996915 0.999047 0.282968 O\n0.275170 0.996551 0.726986 O\n0.999143 0.271148 0.727597 O\n0.813560 0.808848 0.545857 O\n0.548194 0.812722 0.811502 O\n0.724391 0.275445 0.999137 O\n0.279203 0.724584 0.996302 O\n0.813703 0.543388 0.811768 O\n0.815912 0.813827 0.815065 O\n0.999644 0.271917 0.999393 O\n0.281771 0.995647 0.998531 O\n0.453711 0.455874 0.187880 O\n0.999079 0.992699 0.722806 O\n0.450085 0.184113 0.455509 O\n0.721320 0.275479 0.285291 O\n0.274946 0.721232 0.286052 O\n0.001396 0.730371 0.992328 O\n0.723719 0.995697 0.995702 O\n0.916081 0.450404 0.187205 O\n0.273033 0.285749 0.719797 O\n0.719267 0.719750 0.283219 O\n0.457299 0.904112 0.456317 O\n0.906715 0.466790 0.470023 O\n0.283413 0.717615 0.715976 O\n0.721388 0.283430 0.717498 O\n0.457531 0.182974 0.899950 O\n0.174346 0.450424 0.923787 O\n0.177149 0.167274 0.180058 O\n0.457400 0.455198 0.899737 O\n0.472865 0.172954 0.174533 O\n0.176209 0.476556 0.178805 O\n0.170378 0.175774 0.475154 O\n0.179417 0.453330 0.455428 F\n0.451838 0.901992 0.193099 F\n0.193712 0.906145 0.450362 F\n0.902706 0.195269 0.457297 F\n",
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"elements": [
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"H",
"Cl",
"O",
"F"
],
"chemical_system": "Al-Cl-F-H-O-Si",
"density": 2.7958426832866032,
"density_atomic": 0.10298943853653525,
"volume": 689.3910774628888,
"volume_molar": 5.847338179112084,
"formula_full": "Al13 Si5 H14 Cl1 O34 F4",
"formula_reduced": "Al13Si5H14Cl(O17F2)2",
"formula_anonymous": "AB4C5D13E14F34",
"energy": -497.09604773000007,
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"updated_at": "2021-11-28T01:37:20.489000Z",
"spacegroup": 1
},
{
"id": "mp-1204092",
"created_at": "2022-09-04T14:46:03.009235Z",
"structure_string": "Na12 Zn6 B18 P12 H6 O76\n1.0\n5.921004 -10.255480 0.000000\n5.921004 10.255480 0.000000\n0.000000 0.000000 12.259744\nNa Zn B P H O\n12 6 18 12 6 76\ndirect\n0.288028 0.270815 0.707512 Na\n0.729185 0.017213 0.707512 Na\n0.982787 0.711972 0.707512 Na\n0.711972 0.729185 0.207512 Na\n0.270815 0.982787 0.207512 Na\n0.017213 0.288028 0.207512 Na\n0.333333 0.666667 0.363202 Na\n0.666667 0.333333 0.863202 Na\n0.666667 0.333333 0.351080 Na\n0.333333 0.666667 0.851080 Na\n0.000000 0.000000 0.950153 Na\n0.000000 0.000000 0.450153 Na\n0.994974 0.493830 0.452891 Zn\n0.506170 0.501144 0.452891 Zn\n0.498856 0.005026 0.452891 Zn\n0.005026 0.506170 0.952891 Zn\n0.493830 0.498856 0.952891 Zn\n0.501144 0.994974 0.952891 Zn\n0.955494 0.703678 0.303602 B\n0.296322 0.251816 0.303602 B\n0.748184 0.044506 0.303602 B\n0.044506 0.296322 0.803602 B\n0.703678 0.748184 0.803602 B\n0.251816 0.955494 0.803602 B\n0.909823 0.505853 0.198713 B\n0.494147 0.403970 0.198713 B\n0.596030 0.090177 0.198713 B\n0.090177 0.494147 0.698713 B\n0.505853 0.596030 0.698713 B\n0.403970 0.909823 0.698713 B\n0.039122 0.288908 0.602312 B\n0.711092 0.750213 0.602312 B\n0.249787 0.960878 0.602312 B\n0.960878 0.711092 0.102312 B\n0.288908 0.249787 0.102312 B\n0.750213 0.039122 0.102312 B\n0.187960 0.379712 0.418206 P\n0.620288 0.808248 0.418206 P\n0.191752 0.812040 0.418206 P\n0.812040 0.620288 0.918206 P\n0.379712 0.191752 0.918206 P\n0.808248 0.187960 0.918206 P\n0.803441 0.184695 0.492450 P\n0.815305 0.618746 0.492450 P\n0.381254 0.196559 0.492450 P\n0.196559 0.815305 0.992450 P\n0.184695 0.381254 0.992450 P\n0.618746 0.803441 0.992450 P\n0.832583 0.340960 0.117675 H\n0.659040 0.491623 0.117675 H\n0.508377 0.167417 0.117675 H\n0.167417 0.659040 0.617675 H\n0.340960 0.508377 0.617675 H\n0.491623 0.832583 0.617675 H\n0.113533 0.274742 0.509872 O\n0.725258 0.838790 0.509872 O\n0.161210 0.886467 0.509872 O\n0.886467 0.725258 0.009872 O\n0.274742 0.161210 0.009872 O\n0.838790 0.113533 0.009872 O\n0.103722 0.431666 0.368111 O\n0.568334 0.672056 0.368111 O\n0.327944 0.896278 0.368111 O\n0.896278 0.568334 0.868111 O\n0.431666 0.327944 0.868111 O\n0.672056 0.103722 0.868111 O\n0.932026 0.565247 0.299600 O\n0.434753 0.366779 0.299600 O\n0.633221 0.067974 0.299600 O\n0.067974 0.434753 0.799600 O\n0.565247 0.633221 0.799600 O\n0.366779 0.932026 0.799600 O\n0.060438 0.424817 0.602698 O\n0.575183 0.635620 0.602698 O\n0.364380 0.939562 0.602698 O\n0.939562 0.575183 0.102698 O\n0.424817 0.364380 0.102698 O\n0.635620 0.060438 0.102698 O\n0.907526 0.575909 0.539593 O\n0.424091 0.331617 0.539593 O\n0.668383 0.092474 0.539593 O\n0.092474 0.424091 0.039593 O\n0.575909 0.668383 0.039593 O\n0.331617 0.907526 0.039593 O\n0.204290 0.301855 0.322095 O\n0.698145 0.902435 0.322095 O\n0.097565 0.795710 0.322095 O\n0.795710 0.698145 0.822095 O\n0.301855 0.097565 0.822095 O\n0.902435 0.204290 0.822095 O\n0.898985 0.193436 0.585251 O\n0.806564 0.705548 0.585251 O\n0.294452 0.101015 0.585251 O\n0.101015 0.806564 0.085251 O\n0.193436 0.294452 0.085251 O\n0.705548 0.898985 0.085251 O\n0.083615 0.262907 0.703300 O\n0.737093 0.820708 0.703300 O\n0.179292 0.916385 0.703300 O\n0.916385 0.737093 0.203300 O\n0.262907 0.179292 0.203300 O\n0.820708 0.083615 0.203300 O\n0.825899 0.317381 0.456078 O\n0.682619 0.508518 0.456078 O\n0.491482 0.174101 0.456078 O\n0.174101 0.682619 0.956078 O\n0.317381 0.491482 0.956078 O\n0.508518 0.825899 0.956078 O\n0.852850 0.371436 0.194178 O\n0.628564 0.481414 0.194178 O\n0.518586 0.147150 0.194178 O\n0.147150 0.628564 0.694178 O\n0.371436 0.518586 0.694178 O\n0.481414 0.852850 0.694178 O\n0.170149 0.681235 0.461565 O\n0.318765 0.488914 0.461565 O\n0.511086 0.829851 0.461565 O\n0.829851 0.318765 0.961565 O\n0.681235 0.511086 0.961565 O\n0.488914 0.170149 0.961565 O\n0.836082 0.118488 0.394249 O\n0.881512 0.717594 0.394249 O\n0.282406 0.163918 0.394249 O\n0.163918 0.881512 0.894249 O\n0.118488 0.282406 0.894249 O\n0.717594 0.836082 0.894249 O\n0.000000 0.000000 0.750375 O\n0.000000 0.000000 0.250375 O\n0.333333 0.666667 0.163627 O\n0.666667 0.333333 0.663627 O\n",
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"formula_full": "Na12 Zn6 B18 P12 H6 O76",
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"updated_at": "2021-11-28T01:37:17.313000Z",
"spacegroup": 173
},
{
"id": "mp-756734",
"created_at": "2022-09-04T14:46:06.451664Z",
"structure_string": "Na4 Li2 Mn2 P2 C2 O14\n1.0\n0.062763 0.006542 5.176848\n8.898837 -0.187179 0.134908\n-0.142835 6.802836 0.008576\nNa Li Mn P C O\n4 2 2 2 2 14\ndirect\n0.756202 0.086972 0.270536 Na\n0.254578 0.244810 0.984503 Na\n0.746415 0.746391 0.510751 Na\n0.749855 0.747745 0.000640 Na\n0.227467 0.290574 0.451552 Li\n0.235165 0.895260 0.736351 Li\n0.226221 0.644285 0.254455 Mn\n0.785570 0.361134 0.741342 Mn\n0.722251 0.414114 0.248207 P\n0.294745 0.586710 0.748268 P\n0.716351 0.045468 0.752098 C\n0.267506 0.949240 0.264952 C\n0.288758 0.094315 0.266677 O\n0.965319 0.060155 0.758752 O\n0.562614 0.162456 0.732618 O\n0.798629 0.321497 0.057653 O\n0.835891 0.325945 0.423011 O\n0.419592 0.425602 0.266706 O\n0.184610 0.425545 0.728529 O\n0.826114 0.575796 0.249138 O\n0.595544 0.571409 0.746582 O\n0.207142 0.687640 0.576428 O\n0.204028 0.674321 0.939428 O\n0.473127 0.860620 0.262368 O\n0.042279 0.887691 0.264957 O\n0.614025 0.914310 0.763497 O\n",
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"formula_full": "Na4 Li2 Mn2 P2 C2 O14",
"formula_reduced": "Na2LiMnPCO7",
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{
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}