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{
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"structure_string": "Na2 Li2 Ti2 Al2 P6 O24\n1.0\n4.263472 7.421395 0.000000\n-4.263472 7.421395 0.000000\n0.000000 4.985409 7.222550\nNa Li Ti Al P O\n2 2 2 2 6 24\ndirect\n0.988488 0.498342 0.747257 Na\n0.501658 0.011512 0.252743 Na\n0.845359 0.752697 0.002099 Li\n0.247303 0.154641 0.997901 Li\n0.357769 0.859420 0.675681 Ti\n0.140580 0.642231 0.324319 Ti\n0.847541 0.353742 0.192262 Al\n0.646258 0.152459 0.807738 Al\n0.957835 0.042165 0.000000 P\n0.466319 0.250695 0.504487 P\n0.749305 0.533681 0.495513 P\n0.250522 0.461457 0.000029 P\n0.538543 0.749478 0.999971 P\n0.030645 0.969355 0.500000 P\n0.713862 0.364622 0.668817 O\n0.863703 0.993043 0.679183 O\n0.942906 0.221667 0.016700 O\n0.988476 0.866113 0.173218 O\n0.921669 0.558904 0.486462 O\n0.485207 0.211259 0.686474 O\n0.635378 0.286138 0.331183 O\n0.778333 0.057094 0.983300 O\n0.441096 0.078331 0.513538 O\n0.278380 0.423934 0.490911 O\n0.788741 0.514793 0.313526 O\n0.576066 0.721620 0.509089 O\n0.417655 0.271174 0.983341 O\n0.221575 0.489973 0.172575 O\n0.728826 0.582345 0.016659 O\n0.560560 0.926946 0.986436 O\n0.218341 0.943420 0.511257 O\n0.363265 0.721670 0.171696 O\n0.510027 0.778425 0.827425 O\n0.073054 0.439440 0.013564 O\n0.006957 0.136297 0.320817 O\n0.056580 0.781659 0.488743 O\n0.133887 0.011524 0.826782 O\n0.278330 0.636735 0.828304 O\n",
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{
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"structure_string": "Ca2 Ni2 B2 P4 H6 O20\n1.0\n4.214903 5.183852 0.000000\n-4.214903 5.183852 0.000000\n0.000000 4.005458 8.328261\nCa Ni B P H O\n2 2 2 4 6 20\ndirect\n0.125677 0.874323 0.750000 Ca\n0.874323 0.125677 0.250000 Ca\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.527604 0.472396 0.750000 B\n0.472396 0.527604 0.250000 B\n0.717447 0.847161 0.673048 P\n0.152839 0.282553 0.826952 P\n0.847161 0.717447 0.173048 P\n0.282553 0.152839 0.326952 P\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.694406 0.337412 0.914880 H\n0.662588 0.305594 0.585120 H\n0.337412 0.694406 0.414880 H\n0.305594 0.662588 0.085120 H\n0.529695 0.700314 0.743274 O\n0.560994 0.323153 0.898868 O\n0.700314 0.529695 0.243274 O\n0.470305 0.299686 0.256726 O\n0.299686 0.470305 0.756726 O\n0.676847 0.439006 0.601132 O\n0.970380 0.346433 0.970371 O\n0.653567 0.029620 0.529629 O\n0.029620 0.653567 0.029629 O\n0.346433 0.970380 0.470371 O\n0.439006 0.676847 0.101132 O\n0.731525 0.938562 0.113736 O\n0.938562 0.731525 0.613736 O\n0.268475 0.061438 0.886264 O\n0.938820 0.733764 0.298865 O\n0.266236 0.061180 0.201135 O\n0.061180 0.266236 0.701135 O\n0.733764 0.938820 0.798865 O\n0.323153 0.560994 0.398868 O\n0.061438 0.268475 0.386264 O\n",
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"formula_full": "Ca2 Ni2 B2 P4 H6 O20",
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},
{
"id": "mp-695698",
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"structure_string": "Ca4 Ti2 Al2 Si4 O18 F2\n1.0\n5.444996 0.000000 0.000000\n-1.785143 6.862959 0.000000\n-0.746933 -3.251884 9.869869\nCa Ti Al Si O F\n4 2 2 4 18 2\ndirect\n0.997717 0.583665 0.835066 Ca\n0.503808 0.084249 0.332291 Ca\n0.002283 0.416335 0.164934 Ca\n0.496192 0.915751 0.667709 Ca\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.027260 0.093321 0.847746 Si\n0.523544 0.590345 0.335307 Si\n0.972740 0.906679 0.152254 Si\n0.476456 0.409655 0.664693 Si\n0.251143 0.021420 0.117058 O\n0.145620 0.334960 0.947588 O\n0.745805 0.536758 0.627788 O\n0.440870 0.591271 0.180669 O\n0.239109 0.961741 0.851782 O\n0.627828 0.826381 0.440999 O\n0.760891 0.038259 0.148218 O\n0.559130 0.408729 0.819331 O\n0.892774 0.215792 0.466690 O\n0.944350 0.095434 0.692185 O\n0.733337 0.458794 0.339645 O\n0.854380 0.665040 0.052412 O\n0.266663 0.541206 0.660355 O\n0.055650 0.904566 0.307815 O\n0.748857 0.978580 0.882942 O\n0.107226 0.784208 0.533310 O\n0.372172 0.173619 0.559001 O\n0.254195 0.463242 0.372212 O\n0.399682 0.715146 0.964211 F\n0.600318 0.284854 0.035789 F\n",
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"formula_full": "Ca4 Ti2 Al2 Si4 O18 F2",
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},
{
"id": "mp-1203019",
"created_at": "2022-09-04T14:40:15.914471Z",
"structure_string": "Ca6 Mn1 Si6 Pb2 S2 O32\n1.0\n6.405176 4.099848 -1.750244\n6.405176 -4.099848 -1.750244\n-0.271473 0.000000 -13.004132\nCa Mn Si Pb S O\n6 1 6 2 2 32\ndirect\n0.445390 0.445390 0.231747 Ca\n0.554610 0.554610 0.768253 Ca\n0.931246 0.466123 0.323818 Ca\n0.466123 0.931246 0.323818 Ca\n0.068754 0.533877 0.676182 Ca\n0.533877 0.068754 0.676182 Ca\n0.500000 0.500000 0.500000 Mn\n0.238673 0.238673 0.485006 Si\n0.761327 0.761327 0.514994 Si\n0.114631 0.761939 0.372230 Si\n0.761939 0.114631 0.372230 Si\n0.885369 0.238061 0.627770 Si\n0.238061 0.885369 0.627770 Si\n0.892552 0.892552 0.130429 Pb\n0.107448 0.107448 0.869571 Pb\n0.232761 0.232761 0.108458 S\n0.767239 0.767239 0.891542 S\n0.275071 0.275071 0.358126 O\n0.724929 0.724929 0.641874 O\n0.674355 0.674355 0.447291 O\n0.325645 0.325645 0.552709 O\n0.001188 0.682153 0.480130 O\n0.682153 0.001188 0.480130 O\n0.998812 0.317847 0.519870 O\n0.317847 0.998812 0.519870 O\n0.097714 0.684160 0.269952 O\n0.684160 0.097714 0.269952 O\n0.902286 0.315840 0.730048 O\n0.315840 0.902286 0.730048 O\n0.679867 0.342887 0.385816 O\n0.342887 0.679867 0.385816 O\n0.320133 0.657113 0.614184 O\n0.657113 0.320133 0.614184 O\n0.002398 0.002398 0.362683 O\n0.997602 0.997602 0.637317 O\n0.219560 0.219560 0.000320 O\n0.780440 0.780440 0.999680 O\n0.345248 0.345248 0.108368 O\n0.654752 0.654752 0.891632 O\n0.034732 0.331869 0.167461 O\n0.331869 0.034732 0.167461 O\n0.965268 0.668131 0.832539 O\n0.668131 0.965268 0.832539 O\n0.729669 0.729669 0.224809 O\n0.270331 0.270331 0.775191 O\n0.736970 0.360893 0.098997 O\n0.360893 0.736970 0.098997 O\n0.263030 0.639107 0.901003 O\n0.639107 0.263030 0.901003 O\n",
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"formula_full": "Ca6 Mn1 Si6 Pb2 S2 O32",
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{
"id": "mp-1210323",
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"structure_string": "Na2 Al10 Fe2 P8 H20 O48\n1.0\n0.000000 -5.098526 0.000000\n-11.814994 2.549264 4.540256\n-0.003902 0.000000 -13.650708\nNa Al Fe P H O\n2 10 2 8 20 48\ndirect\n0.853562 0.000000 0.750000 Na\n0.146438 0.000000 0.250000 Na\n0.635614 0.718293 0.650080 Al\n0.364386 0.281707 0.349920 Al\n0.917320 0.281707 0.849920 Al\n0.082680 0.718293 0.150080 Al\n0.828862 0.696463 0.891528 Al\n0.171138 0.303537 0.108472 Al\n0.132399 0.303537 0.608472 Al\n0.867601 0.696463 0.391528 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.356740 0.161767 0.894612 P\n0.643260 0.838233 0.105388 P\n0.194973 0.838233 0.605388 P\n0.805027 0.161767 0.394612 P\n0.482724 0.430944 0.826546 P\n0.517276 0.569056 0.173454 P\n0.051780 0.569056 0.673454 P\n0.948220 0.430944 0.326546 P\n0.429681 0.708002 0.803740 H\n0.570319 0.291998 0.196260 H\n0.721679 0.291998 0.696260 H\n0.278321 0.708002 0.303740 H\n0.548419 0.309384 0.522286 H\n0.451581 0.690616 0.477714 H\n0.239035 0.690616 0.977714 H\n0.760965 0.309384 0.022286 H\n0.304524 0.153032 0.627823 H\n0.695476 0.846968 0.372177 H\n0.151493 0.846968 0.872177 H\n0.848507 0.153032 0.127823 H\n0.534794 0.991943 0.905102 H\n0.465206 0.008057 0.094898 H\n0.542850 0.008057 0.594898 H\n0.457150 0.991943 0.405102 H\n0.646809 0.871151 0.860215 H\n0.353191 0.128849 0.139785 H\n0.775658 0.128849 0.639785 H\n0.224342 0.871151 0.360215 H\n0.212041 0.415945 0.878160 O\n0.787959 0.584055 0.121840 O\n0.796096 0.584055 0.621840 O\n0.203904 0.415945 0.378160 O\n0.590048 0.554806 0.842868 O\n0.409952 0.445194 0.157132 O\n0.035243 0.445194 0.657132 O\n0.964757 0.554806 0.342868 O\n0.463216 0.839885 0.658545 O\n0.536784 0.160115 0.341455 O\n0.623331 0.160115 0.841455 O\n0.376669 0.839885 0.158545 O\n0.618300 0.741980 0.796413 O\n0.381700 0.258020 0.203587 O\n0.876321 0.258020 0.703587 O\n0.123679 0.741980 0.296413 O\n0.245295 0.042388 0.901751 O\n0.754705 0.957612 0.098249 O\n0.202907 0.957612 0.598249 O\n0.797093 0.042388 0.401751 O\n0.800225 0.850026 0.433244 O\n0.199775 0.149974 0.566756 O\n0.950199 0.149974 0.066756 O\n0.049801 0.850026 0.933244 O\n0.692160 0.390052 0.879559 O\n0.307840 0.609948 0.120441 O\n0.302107 0.609948 0.620441 O\n0.697893 0.390052 0.379559 O\n0.697176 0.957914 0.897832 O\n0.302824 0.042086 0.102168 O\n0.739262 0.042086 0.602168 O\n0.260738 0.957914 0.397832 O\n0.431520 0.351526 0.709791 O\n0.568480 0.648474 0.290209 O\n0.079994 0.648474 0.790209 O\n0.920006 0.351526 0.209791 O\n0.147569 0.183480 0.826030 O\n0.852431 0.816520 0.173970 O\n0.964089 0.816520 0.673970 O\n0.035911 0.183480 0.326030 O\n0.592540 0.748015 0.993953 O\n0.407460 0.251985 0.006047 O\n0.844525 0.251985 0.506047 O\n0.155475 0.748015 0.493953 O\n0.619586 0.669102 0.493521 O\n0.380414 0.330898 0.506479 O\n0.950483 0.330898 0.006479 O\n0.049517 0.669102 0.993521 O\n",
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"formula_full": "Na2 Al10 Fe2 P8 H20 O48",
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{
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"structure_string": "Na4 Sr2 P4 H32 S12 O16\n1.0\n-7.475368 -4.722486 0.000000\n7.475368 -4.722486 0.000000\n1.384902 4.722486 13.107028\nNa Sr P H S O\n4 2 4 32 12 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.437839 0.187839 0.250000 Na\n0.562161 0.812161 0.750000 Na\n0.999056 0.749056 0.250000 Sr\n0.000944 0.250944 0.750000 Sr\n0.602379 0.961259 0.042951 P\n0.418308 0.559428 0.457049 P\n0.397621 0.038741 0.957049 P\n0.581692 0.440572 0.542951 P\n0.610977 0.690217 0.195061 H\n0.995156 0.415916 0.304939 H\n0.389023 0.309783 0.804939 H\n0.004844 0.584084 0.695061 H\n0.643388 0.642093 0.298621 H\n0.843472 0.344767 0.201379 H\n0.356612 0.357907 0.701379 H\n0.156528 0.655233 0.798621 H\n0.033535 0.036135 0.124257 H\n0.411877 0.909278 0.375743 H\n0.966465 0.963865 0.875743 H\n0.588123 0.090722 0.624257 H\n0.124139 0.940400 0.080301 H\n0.360099 0.043838 0.419699 H\n0.875861 0.059600 0.919699 H\n0.639901 0.956162 0.580301 H\n0.701390 0.471538 0.049284 H\n0.922254 0.652105 0.450716 H\n0.298610 0.528462 0.950716 H\n0.077746 0.347895 0.549284 H\n0.754569 0.648715 0.021144 H\n0.127570 0.733425 0.478856 H\n0.245431 0.351285 0.978856 H\n0.872430 0.266575 0.521144 H\n0.223274 0.567774 0.217040 H\n0.850735 0.006235 0.282960 H\n0.776726 0.432226 0.782960 H\n0.149265 0.993765 0.717040 H\n0.306763 0.729692 0.171808 H\n0.057884 0.134955 0.328192 H\n0.693237 0.270308 0.828192 H\n0.942116 0.865045 0.671808 H\n0.549222 0.738376 0.952939 S\n0.285437 0.596282 0.547061 S\n0.450778 0.261624 0.047061 S\n0.714563 0.403718 0.452939 S\n0.849234 0.157185 0.062780 S\n0.594405 0.786454 0.437220 S\n0.150766 0.842815 0.937220 S\n0.405595 0.213546 0.562780 S\n0.569435 0.940545 0.181184 S\n0.259361 0.388251 0.318816 S\n0.430565 0.059455 0.818816 S\n0.740639 0.611749 0.681184 S\n0.667232 0.629854 0.234271 O\n0.895583 0.432961 0.265729 O\n0.332768 0.370146 0.765729 O\n0.104417 0.567039 0.734271 O\n0.109146 0.980172 0.144620 O\n0.335553 0.964526 0.355380 O\n0.890854 0.019828 0.855380 O\n0.664447 0.035474 0.644620 O\n0.808238 0.581113 0.054623 O\n0.026490 0.753615 0.445377 O\n0.191762 0.418887 0.945377 O\n0.973510 0.246385 0.554623 O\n0.192038 0.641289 0.174875 O\n0.966415 0.017163 0.325125 O\n0.807962 0.358711 0.825125 O\n0.033585 0.982837 0.674875 O\n",
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"id": "mp-1234362",
"created_at": "2022-09-04T14:47:22.686651Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.132699 -0.086343 -2.571947\n-0.754543 7.622217 -1.532391\n0.109850 0.007324 10.885962\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.750148 0.104442 0.779513 K\n0.223751 0.968052 0.185806 K\n0.410290 0.515503 0.283088 Mg\n0.710621 0.296639 0.338747 Fe\n0.336320 0.683782 0.677472 Fe\n0.498899 0.499384 0.992282 Fe\n0.011965 0.994766 0.508982 Fe\n0.650653 0.727913 0.517758 P\n0.321805 0.288996 0.482863 P\n0.307059 0.086640 0.818120 P\n0.700377 0.888500 0.203818 P\n0.061605 0.595624 0.843452 P\n0.940860 0.410616 0.148166 P\n0.675476 0.555370 0.434195 O\n0.260581 0.449335 0.553850 O\n0.797460 0.880495 0.554052 O\n0.202455 0.115248 0.454037 O\n0.602624 0.051081 0.233248 O\n0.410197 0.927844 0.788543 O\n0.443920 0.250612 0.876411 O\n0.559856 0.724229 0.146890 O\n0.880593 0.873014 0.315742 O\n0.126699 0.099603 0.705575 O\n0.919709 0.366561 0.269005 O\n0.106955 0.650736 0.732444 O\n0.800544 0.475428 0.042284 O\n0.204947 0.543066 0.956870 O\n0.360367 0.312408 0.356917 O\n0.570981 0.718676 0.625995 O\n0.863990 0.195444 0.495156 F\n0.167410 0.793503 0.532892 F\n0.505516 0.380553 0.162609 F\n0.490888 0.597699 0.826064 F\n0.777083 0.915566 0.087007 F\n0.229993 0.053380 0.933971 F\n0.890096 0.449246 0.779532 F\n0.131070 0.551684 0.202765 F\n0.522166 0.259955 0.582504 F\n0.459612 0.772073 0.394787 F\n0.028753 0.253833 0.079778 F\n0.960707 0.747503 0.903066 F\n",
"nsites": 41,
"nelements": 6,
"elements": [
"K",
"Mg",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-Mg-O-P",
"density": 2.7863483785405423,
"density_atomic": 0.0690945304028363,
"volume": 593.3899508537216,
"volume_molar": 8.715799535635595,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -282.16816377,
"energy_per_atom": -6.882150335853658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.60816377,
"band_gap": 1.5774000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.514000Z",
"spacegroup": 1
}
]
}