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{
"id": "mp-710380",
"created_at": "2022-09-04T14:43:23.702236Z",
"structure_string": "Al8 Si16 H8 C48 N8 Cl24\n1.0\n9.520081 0.000000 0.000000\n0.000000 16.672593 0.000000\n0.000000 0.000000 17.840705\nAl Si H C N Cl\n8 16 8 48 8 24\ndirect\n0.029338 0.903772 0.865596 Al\n0.470662 0.096228 0.365596 Al\n0.529338 0.596228 0.134404 Al\n0.970662 0.403772 0.634404 Al\n0.970662 0.096228 0.134404 Al\n0.529338 0.903772 0.634404 Al\n0.470662 0.403772 0.865596 Al\n0.029338 0.596228 0.365596 Al\n0.162059 0.815892 0.117955 Si\n0.337941 0.184108 0.617955 Si\n0.662059 0.684108 0.882045 Si\n0.837941 0.315892 0.382045 Si\n0.837941 0.184108 0.882045 Si\n0.662059 0.815892 0.382045 Si\n0.337941 0.315892 0.117955 Si\n0.162059 0.684108 0.617955 Si\n0.359288 0.932597 0.902559 Si\n0.140712 0.067403 0.402559 Si\n0.859288 0.567403 0.097441 Si\n0.640712 0.432597 0.597441 Si\n0.640712 0.067403 0.097441 Si\n0.859288 0.932597 0.597441 Si\n0.140712 0.432597 0.902559 Si\n0.359288 0.567403 0.402559 Si\n0.166271 0.981902 0.959782 H\n0.333729 0.018098 0.459782 H\n0.666271 0.518098 0.040218 H\n0.833729 0.481902 0.540218 H\n0.833729 0.018098 0.040218 H\n0.666271 0.981902 0.540218 H\n0.333729 0.481902 0.959782 H\n0.166271 0.518098 0.459782 H\n0.004454 0.777054 0.179345 C\n0.495546 0.222946 0.679345 C\n0.504454 0.722946 0.820655 C\n0.995546 0.277054 0.320655 C\n0.995546 0.222946 0.820655 C\n0.504454 0.777054 0.320655 C\n0.495546 0.277054 0.179345 C\n0.004454 0.722946 0.679345 C\n0.016791 0.729623 0.116222 C\n0.483209 0.270377 0.616222 C\n0.516791 0.770377 0.883778 C\n0.983209 0.229623 0.383778 C\n0.983209 0.270377 0.883778 C\n0.516791 0.729623 0.383778 C\n0.483209 0.229623 0.116222 C\n0.016791 0.770377 0.616222 C\n0.485224 0.967078 0.977409 C\n0.014776 0.032922 0.477409 C\n0.985224 0.532922 0.022591 C\n0.514776 0.467078 0.522591 C\n0.514776 0.032922 0.022591 C\n0.985224 0.967078 0.522591 C\n0.014776 0.467078 0.977409 C\n0.485224 0.532922 0.477409 C\n0.474823 0.839559 0.914184 C\n0.025177 0.160441 0.414184 C\n0.974823 0.660441 0.085816 C\n0.525177 0.339559 0.585816 C\n0.525177 0.160441 0.085816 C\n0.974823 0.839559 0.585816 C\n0.025177 0.339559 0.914184 C\n0.474823 0.660441 0.414184 C\n0.067974 0.836000 0.214075 C\n0.432026 0.164000 0.714075 C\n0.567974 0.664000 0.785925 C\n0.932026 0.336000 0.285925 C\n0.932026 0.164000 0.785925 C\n0.567974 0.836000 0.285925 C\n0.432026 0.336000 0.214075 C\n0.067974 0.664000 0.714075 C\n0.521327 0.889036 0.972406 C\n0.978673 0.110964 0.472406 C\n0.021327 0.610964 0.027594 C\n0.478673 0.389036 0.527594 C\n0.478673 0.110964 0.027594 C\n0.021327 0.889036 0.527594 C\n0.978673 0.389036 0.972406 C\n0.521327 0.610964 0.472406 C\n0.187162 0.940145 0.918522 N\n0.312838 0.059855 0.418522 N\n0.687162 0.559855 0.081478 N\n0.812838 0.440145 0.581478 N\n0.812838 0.059855 0.081478 N\n0.687162 0.940145 0.581478 N\n0.312838 0.440145 0.918522 N\n0.187162 0.559855 0.418522 N\n0.849599 0.968032 0.909430 Cl\n0.650401 0.031968 0.409430 Cl\n0.349599 0.531968 0.090570 Cl\n0.150401 0.468032 0.590570 Cl\n0.150401 0.031968 0.090570 Cl\n0.349599 0.968032 0.590570 Cl\n0.650401 0.468032 0.909430 Cl\n0.849599 0.531968 0.409430 Cl\n0.004424 0.777292 0.885963 Cl\n0.495576 0.222708 0.385963 Cl\n0.504424 0.722708 0.114037 Cl\n0.995576 0.277292 0.614037 Cl\n0.995576 0.222708 0.114037 Cl\n0.504424 0.777292 0.614037 Cl\n0.495576 0.277292 0.885963 Cl\n0.004424 0.722708 0.385963 Cl\n0.062686 0.932157 0.748673 Cl\n0.437314 0.067843 0.248673 Cl\n0.562686 0.567843 0.251327 Cl\n0.937314 0.432157 0.751327 Cl\n0.937314 0.067843 0.251327 Cl\n0.562686 0.932157 0.751327 Cl\n0.437314 0.432157 0.748673 Cl\n0.062686 0.567843 0.248673 Cl\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Al",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-H-N-Si",
"density": 1.2975387870766495,
"density_atomic": 0.03955143256761798,
"volume": 2831.7558361134556,
"volume_molar": 15.226100216988144,
"formula_full": "Al8 Si16 H8 C48 N8 Cl24",
"formula_reduced": "AlSi2HC6NCl3",
"formula_anonymous": "ABCD2E3F6",
"energy": -686.5009440700001,
"energy_per_atom": -6.129472714910714,
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"energy_uncorrected": -668.87694407,
"band_gap": 0.6805999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.1471778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.445000Z",
"spacegroup": 61
},
{
"id": "mp-1173861",
"created_at": "2022-09-04T14:43:24.739078Z",
"structure_string": "Na3 Mg4 In1 Si8 O22 F2\n1.0\n5.351448 0.000000 0.000000\n2.320283 9.666311 0.000000\n1.160752 4.832218 9.180149\nNa Mg In Si O F\n3 4 1 8 22 2\ndirect\n0.500048 0.273901 0.452987 Na\n0.499943 0.722778 0.555332 Na\n0.073949 0.470841 0.998933 Na\n0.999976 0.002449 0.994203 Mg\n0.500472 0.089698 0.819448 Mg\n0.500391 0.913551 0.171774 Mg\n0.999655 0.183245 0.633304 Mg\n0.999730 0.817874 0.363891 In\n0.796132 0.881152 0.666541 Si\n0.796765 0.539374 0.338095 Si\n0.203691 0.121379 0.338918 Si\n0.204305 0.452094 0.665572 Si\n0.291687 0.802389 0.832034 Si\n0.292636 0.632940 0.166341 Si\n0.707971 0.200888 0.166289 Si\n0.708894 0.365632 0.832115 Si\n0.291478 0.655104 0.999349 O\n0.709318 0.345562 0.999368 O\n0.787042 0.888879 0.509217 O\n0.797293 0.392585 0.494043 O\n0.203864 0.113776 0.493953 O\n0.214301 0.602031 0.509450 O\n0.080758 0.776832 0.746633 O\n0.079435 0.525522 0.252818 O\n0.922411 0.221804 0.252048 O\n0.921047 0.475848 0.747427 O\n0.730510 0.046317 0.670400 O\n0.720566 0.714616 0.328861 O\n0.280037 0.956303 0.328782 O\n0.270415 0.282849 0.670519 O\n0.217988 0.968770 0.833881 O\n0.217149 0.802372 0.166497 O\n0.782460 0.031357 0.166840 O\n0.781849 0.197837 0.833499 O\n0.579421 0.772650 0.765767 O\n0.579584 0.539574 0.233299 O\n0.417528 0.229045 0.230587 O\n0.417716 0.460644 0.768577 O\n0.710813 0.899715 0.001149 F\n0.287773 0.100821 0.001259 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mg",
"In",
"Si",
"O",
"F"
],
"chemical_system": "F-In-Mg-Na-O-Si",
"density": 3.131970801070519,
"density_atomic": 0.08423220848059035,
"volume": 474.8777305205907,
"volume_molar": 7.149451342460863,
"formula_full": "Na3 Mg4 In1 Si8 O22 F2",
"formula_reduced": "Na3Mg4InSi8(O11F)2",
"formula_anonymous": "AB2C3D4E8F22",
"energy": -293.88750400000004,
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"updated_at": "2021-11-28T01:36:17.639000Z",
"spacegroup": 1
},
{
"id": "mp-1214670",
"created_at": "2022-09-04T14:43:23.303378Z",
"structure_string": "Ca8 Be4 Al4 Si18 H4 O56\n1.0\n0.000000 -5.070885 0.000000\n-11.820737 2.535442 0.000000\n0.000000 0.000000 -19.636818\nCa Be Al Si H O\n8 4 4 18 4 56\ndirect\n0.312184 0.165923 0.848077 Ca\n0.687816 0.834077 0.151923 Ca\n0.687816 0.834077 0.348077 Ca\n0.146261 0.834077 0.651923 Ca\n0.312184 0.165923 0.651923 Ca\n0.853739 0.165923 0.348077 Ca\n0.853739 0.165923 0.151923 Ca\n0.146261 0.834077 0.848077 Ca\n0.675128 0.751444 0.750000 Be\n0.324872 0.248556 0.250000 Be\n0.923684 0.248556 0.750000 Be\n0.076316 0.751444 0.250000 Be\n0.595383 0.190766 0.000000 Al\n0.404617 0.809234 0.000000 Al\n0.404617 0.809234 0.500000 Al\n0.595383 0.190766 0.500000 Al\n0.830901 0.661801 0.000000 Si\n0.169099 0.338199 0.000000 Si\n0.169099 0.338199 0.500000 Si\n0.830901 0.661801 0.500000 Si\n0.770013 0.000000 0.750000 Si\n0.229987 0.000000 0.250000 Si\n0.715629 0.000000 0.894996 Si\n0.284371 0.000000 0.105004 Si\n0.284371 0.000000 0.394996 Si\n0.715629 0.000000 0.605004 Si\n0.640525 0.572964 0.856982 Si\n0.359475 0.427036 0.143018 Si\n0.359475 0.427036 0.356982 Si\n0.067561 0.427036 0.643018 Si\n0.640525 0.572964 0.643018 Si\n0.932439 0.572964 0.356982 Si\n0.932439 0.572964 0.143018 Si\n0.067561 0.427036 0.856982 Si\n0.558985 0.313056 0.750000 H\n0.441015 0.686944 0.250000 H\n0.245929 0.686944 0.750000 H\n0.754071 0.313056 0.250000 H\n0.591829 0.236254 0.750000 O\n0.408171 0.763746 0.250000 O\n0.355575 0.763746 0.750000 O\n0.644425 0.236254 0.250000 O\n0.566734 0.000000 0.817004 O\n0.433266 0.000000 0.182996 O\n0.433266 0.000000 0.317004 O\n0.566734 0.000000 0.682996 O\n0.323108 0.529261 0.835750 O\n0.676892 0.470739 0.164250 O\n0.676892 0.470739 0.335750 O\n0.793847 0.470739 0.664250 O\n0.323108 0.529261 0.664250 O\n0.206153 0.529261 0.335750 O\n0.206153 0.529261 0.164250 O\n0.793847 0.470739 0.835750 O\n0.536444 0.885180 0.927762 O\n0.463556 0.114820 0.072238 O\n0.463556 0.114820 0.427762 O\n0.651264 0.114820 0.572238 O\n0.536444 0.885180 0.572238 O\n0.348736 0.885180 0.427762 O\n0.348736 0.885180 0.072238 O\n0.651264 0.114820 0.927762 O\n0.880738 0.882393 0.750000 O\n0.119262 0.117607 0.250000 O\n0.998344 0.117607 0.750000 O\n0.001656 0.882393 0.250000 O\n0.763022 0.691737 0.819278 O\n0.236978 0.308263 0.180722 O\n0.236978 0.308263 0.319278 O\n0.071285 0.308263 0.680722 O\n0.763022 0.691737 0.680722 O\n0.928715 0.691737 0.319278 O\n0.928715 0.691737 0.180722 O\n0.071285 0.308263 0.819278 O\n0.359606 0.261265 0.963207 O\n0.640394 0.738735 0.036793 O\n0.640394 0.738735 0.463207 O\n0.098341 0.738735 0.536793 O\n0.359606 0.261265 0.536793 O\n0.901659 0.261265 0.463207 O\n0.901659 0.261265 0.036793 O\n0.098341 0.738735 0.963207 O\n0.970265 0.000000 0.385986 O\n0.029735 0.000000 0.614014 O\n0.029735 0.000000 0.885986 O\n0.970265 0.000000 0.114014 O\n0.655457 0.586622 0.940244 O\n0.344543 0.413378 0.059756 O\n0.344543 0.413378 0.440244 O\n0.068835 0.413378 0.559756 O\n0.655457 0.586622 0.559756 O\n0.931165 0.586622 0.440244 O\n0.931165 0.586622 0.059756 O\n0.068835 0.413378 0.940244 O\n",
"nsites": 94,
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"elements": [
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"Be",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Be-Ca-H-O-Si",
"density": 2.6382920357775306,
"density_atomic": 0.07985983752875915,
"volume": 1177.0622494210395,
"volume_molar": 7.540887818399711,
"formula_full": "Ca8 Be4 Al4 Si18 H4 O56",
"formula_reduced": "Ca4Be2Al2Si9(HO14)2",
"formula_anonymous": "A2B2C2D4E9F28",
"energy": -738.44540641,
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"updated_at": "2021-11-28T01:36:14.470000Z",
"spacegroup": 63
},
{
"id": "mp-1249484",
"created_at": "2022-09-04T14:43:24.714532Z",
"structure_string": "K2 Mg6 Al2 Si6 O20 F4\n1.0\n14.146969 -1.407588 -0.608625\n2.853451 5.016419 -0.608625\n0.376691 0.662229 7.161643\nK Mg Al Si O F\n2 6 2 6 20 4\ndirect\n0.003837 0.479801 0.059419 K\n0.503837 0.512526 0.940581 K\n0.979681 0.174456 0.632620 Mg\n0.097349 0.599838 0.596855 Mg\n0.336874 0.445464 0.600565 Mg\n0.479681 0.866181 0.367380 Mg\n0.597349 0.205464 0.403145 Mg\n0.836874 0.880788 0.399435 Mg\n0.269145 0.428558 0.218581 Al\n0.769145 0.033151 0.781419 Al\n0.267903 0.922763 0.246287 Si\n0.170597 0.804261 0.928574 Si\n0.304651 0.946164 0.643228 Si\n0.670597 0.854547 0.071426 Si\n0.804651 0.444534 0.356772 Si\n0.767903 0.541432 0.753713 Si\n0.913608 0.445503 0.430762 O\n0.339454 0.086334 0.214660 O\n0.170011 0.009643 0.094192 O\n0.340130 0.624554 0.204031 O\n0.308475 0.188718 0.736982 O\n0.214676 0.510851 0.436528 O\n0.182775 0.545327 0.032533 O\n0.272367 0.758331 0.790516 O\n0.223119 0.994475 0.460623 O\n0.572894 0.973225 0.209487 O\n0.413608 0.727282 0.569238 O\n0.808475 0.194332 0.263018 O\n0.682775 0.089122 0.967467 O\n0.772367 0.696935 0.209484 O\n0.839454 0.234757 0.785340 O\n0.723119 0.559286 0.539377 O\n0.670011 0.650336 0.905808 O\n0.840130 0.695188 0.795969 O\n0.714676 0.059798 0.563472 O\n0.072894 0.880988 0.790513 O\n0.059015 0.359657 0.714899 F\n0.973440 0.869841 0.485359 F\n0.473440 0.183279 0.514641 F\n0.559015 0.522312 0.285101 F\n",
"nsites": 40,
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"elements": [
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"Mg",
"Al",
"Si",
"O",
"F"
],
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"density": 2.5762423611335534,
"density_atomic": 0.07366069288239187,
"volume": 543.0304608166638,
"volume_molar": 8.175514680014034,
"formula_full": "K2 Mg6 Al2 Si6 O20 F4",
"formula_reduced": "KMg3AlSi3(O5F)2",
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"energy": -284.09984947000004,
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"updated_at": "2021-11-28T01:36:16.353000Z",
"spacegroup": 4
},
{
"id": "mp-1228057",
"created_at": "2022-09-04T14:43:21.260420Z",
"structure_string": "Ba1 Na4 Ti2 Si10 B2 O30\n1.0\n7.302542 0.000000 0.000000\n-0.245013 9.873942 0.000000\n-0.280437 -4.908260 8.571210\nBa Na Ti Si B O\n1 4 2 10 2 30\ndirect\n0.000000 0.000000 0.000000 Ba\n0.505871 0.276680 0.722071 Na\n0.494129 0.723320 0.277929 Na\n0.502117 0.698303 0.697343 Na\n0.497883 0.301697 0.302657 Na\n0.504307 0.915683 0.085821 Ti\n0.495693 0.084317 0.914179 Ti\n0.808337 0.620972 0.924997 Si\n0.809886 0.936537 0.628362 Si\n0.191663 0.379028 0.075003 Si\n0.190114 0.063463 0.371638 Si\n0.233571 0.588967 0.924253 Si\n0.233662 0.910541 0.582328 Si\n0.766429 0.411033 0.075747 Si\n0.766338 0.089459 0.417672 Si\n0.801713 0.588044 0.426879 Si\n0.198287 0.411956 0.573121 Si\n0.788602 0.422149 0.594585 B\n0.211398 0.577851 0.405415 B\n0.781457 0.566855 0.056440 O\n0.782720 0.063853 0.570756 O\n0.218543 0.433145 0.943560 O\n0.217280 0.936147 0.429244 O\n0.983688 0.413471 0.588732 O\n0.016312 0.586529 0.411268 O\n0.731527 0.476855 0.756152 O\n0.730137 0.765230 0.484334 O\n0.268473 0.523145 0.243848 O\n0.269863 0.234770 0.515666 O\n0.031617 0.663086 0.929935 O\n0.031751 0.928425 0.661842 O\n0.968383 0.336914 0.070065 O\n0.968249 0.071575 0.338158 O\n0.695821 0.267165 0.487165 O\n0.694590 0.477562 0.254845 O\n0.304179 0.732835 0.512835 O\n0.305410 0.522438 0.745155 O\n0.722120 0.533673 0.545193 O\n0.277880 0.466327 0.454807 O\n0.375639 0.907457 0.907944 O\n0.624361 0.092543 0.092056 O\n0.713098 0.783968 0.970213 O\n0.714527 0.973340 0.787395 O\n0.286902 0.216032 0.029787 O\n0.285473 0.026660 0.212605 O\n0.379600 0.716182 0.048672 O\n0.377870 0.038867 0.711428 O\n0.620400 0.283818 0.951328 O\n0.622130 0.961133 0.288572 O\n",
"nsites": 49,
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"elements": [
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"O"
],
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"density": 2.9756226551618403,
"density_atomic": 0.07928468572158362,
"volume": 618.0260355961877,
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"formula_full": "Ba1 Na4 Ti2 Si10 B2 O30",
"formula_reduced": "BaNa4Ti2Si10(BO15)2",
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"energy": -393.8547281600001,
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"updated_at": "2021-11-28T01:35:58.693000Z",
"spacegroup": 5
},
{
"id": "mp-1195661",
"created_at": "2022-09-04T14:42:57.736256Z",
"structure_string": "Rb2 Na4 Fe6 P8 Cl2 O28\n1.0\n2.629922 10.560756 0.000000\n-2.629922 10.560756 0.000000\n0.000000 6.702108 12.178600\nRb Na Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.247945 0.309945 0.150993 Na\n0.690055 0.752055 0.349007 Na\n0.752055 0.690055 0.849007 Na\n0.309945 0.247945 0.650993 Na\n0.664213 0.643525 0.157733 Fe\n0.356475 0.335787 0.342267 Fe\n0.335787 0.356475 0.842267 Fe\n0.643525 0.664213 0.657733 Fe\n0.939528 0.060472 0.250000 Fe\n0.060472 0.939528 0.750000 Fe\n0.178969 0.137214 0.007296 P\n0.862786 0.821031 0.492704 P\n0.821031 0.862786 0.992704 P\n0.137214 0.178969 0.507296 P\n0.871559 0.892363 0.172393 P\n0.107637 0.128441 0.327607 P\n0.128441 0.107637 0.827607 P\n0.892363 0.871559 0.672393 P\n0.461023 0.538977 0.250000 Cl\n0.538977 0.461023 0.750000 Cl\n0.954908 0.966345 0.147914 O\n0.033655 0.045092 0.352086 O\n0.045092 0.033655 0.852086 O\n0.966345 0.954908 0.647914 O\n0.067674 0.147056 0.950249 O\n0.852944 0.932326 0.549751 O\n0.932326 0.852944 0.049751 O\n0.147056 0.067674 0.450249 O\n0.882073 0.425941 0.289893 O\n0.574059 0.117927 0.210107 O\n0.117927 0.574059 0.710107 O\n0.425941 0.882073 0.789893 O\n0.987616 0.251596 0.114700 O\n0.748404 0.012384 0.385300 O\n0.012384 0.748404 0.885300 O\n0.251596 0.987616 0.614700 O\n0.465005 0.845435 0.026145 O\n0.154565 0.534995 0.473855 O\n0.534995 0.154565 0.973855 O\n0.845435 0.465005 0.526145 O\n0.040121 0.628629 0.245879 O\n0.371371 0.959879 0.254121 O\n0.959879 0.371371 0.754121 O\n0.628629 0.040121 0.745879 O\n0.846485 0.688266 0.073769 O\n0.311734 0.153515 0.426231 O\n0.153515 0.311734 0.926231 O\n0.688266 0.846485 0.573769 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
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"Fe",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-Na-O-P-Rb",
"density": 3.3496792276981124,
"density_atomic": 0.07391026602673961,
"volume": 676.4960091188246,
"volume_molar": 8.147908380983612,
"formula_full": "Rb2 Na4 Fe6 P8 Cl2 O28",
"formula_reduced": "RbNa2Fe3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -365.58140406,
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"band_gap": 3.8946,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.616000Z",
"spacegroup": 15
},
{
"id": "mp-1234130",
"created_at": "2022-09-04T14:42:53.543019Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.649304 -0.106026 -0.096416\n4.383143 -7.640721 -0.078821\n4.400747 -2.623540 -7.162894\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.033607 0.985581 0.987871 Mg\n0.087346 0.640260 0.638583 Ti\n0.466657 0.843474 0.840898 Ti\n0.938744 0.369466 0.340172 Ti\n0.631601 0.125551 0.116730 Fe\n0.516142 0.494610 0.499109 Fe\n0.276745 0.192992 0.289783 Co\n0.278295 0.245292 0.545503 P\n0.278374 0.938555 0.231596 P\n0.259659 0.547010 0.951189 P\n0.777764 0.446109 0.033146 P\n0.783090 0.034085 0.735018 P\n0.781968 0.741197 0.446010 P\n0.100856 0.108954 0.289260 O\n0.060400 0.531104 0.099474 O\n0.100264 0.310827 0.490077 O\n0.253158 0.081876 0.736333 O\n0.457331 0.187165 0.384744 O\n0.289277 0.402822 0.567217 O\n0.257011 0.925074 0.076114 O\n0.288729 0.748181 0.398467 O\n0.596424 0.596894 0.986300 O\n0.290006 0.559382 0.754248 O\n0.820595 0.251979 0.038009 O\n0.603775 0.985592 0.805904 O\n0.457669 0.980068 0.172766 O\n0.256149 0.736364 0.927187 O\n0.746771 0.435865 0.230638 O\n0.412652 0.373032 0.025610 O\n0.755803 0.233480 0.577907 O\n0.821340 0.036876 0.886108 O\n0.752355 0.583641 0.436470 O\n0.597634 0.813603 0.596865 O\n0.825084 0.889923 0.249344 O\n0.953390 0.658360 0.509380 O\n0.952028 0.507959 0.882077 O\n0.960047 0.885367 0.652463 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
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"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.23572110968241,
"density_atomic": 0.0793719346370158,
"volume": 466.1597347879778,
"volume_molar": 7.5872419987499224,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -299.91894826,
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"updated_at": "2021-11-28T01:35:51.065000Z",
"spacegroup": 1
}
]
}