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{
"id": "mp-1200383",
"created_at": "2022-09-04T14:39:24.643461Z",
"structure_string": "In6 Sn12 P6 H144 C48\n1.0\n13.375701 0.000000 0.000000\n-6.613283 11.873313 0.000000\n-0.622550 -7.453562 19.427964\nIn Sn P H C\n6 12 6 144 48\ndirect\n0.587508 0.903792 0.808492 In\n0.412492 0.096208 0.191508 In\n0.432537 0.472784 0.735152 In\n0.567463 0.527216 0.264848 In\n0.204628 0.644656 0.706061 In\n0.795372 0.355344 0.293939 In\n0.601842 0.736316 0.941635 Sn\n0.398158 0.263684 0.058365 Sn\n0.788660 0.727623 0.801096 Sn\n0.211340 0.272377 0.198904 Sn\n0.068137 0.317350 0.739417 Sn\n0.931863 0.682650 0.260583 Sn\n0.147531 0.318240 0.560250 Sn\n0.852469 0.681760 0.439750 Sn\n0.487127 0.814921 0.591677 Sn\n0.512873 0.185079 0.408323 Sn\n0.397010 0.016116 0.726197 Sn\n0.602990 0.983884 0.273803 Sn\n0.588652 0.706483 0.813182 P\n0.411348 0.293517 0.186818 P\n0.229372 0.452602 0.688187 P\n0.770628 0.547398 0.311813 P\n0.414116 0.829177 0.704095 P\n0.585884 0.170823 0.295905 P\n0.777911 0.975938 0.745225 H\n0.222089 0.024062 0.254775 H\n0.765023 0.103544 0.787016 H\n0.234977 0.896456 0.212984 H\n0.828860 0.053218 0.836147 H\n0.171140 0.946782 0.163853 H\n0.437306 0.900344 0.898506 H\n0.562694 0.099656 0.101494 H\n0.584031 0.000818 0.946464 H\n0.415969 0.999182 0.053536 H\n0.520531 0.048354 0.896045 H\n0.479469 0.951646 0.103955 H\n0.695384 0.980194 0.990732 H\n0.304616 0.019806 0.009268 H\n0.728695 0.937091 0.057544 H\n0.271305 0.062909 0.942456 H\n0.811940 0.950809 0.991678 H\n0.188060 0.049191 0.008322 H\n0.399930 0.738435 0.955542 H\n0.600070 0.261565 0.044458 H\n0.370778 0.588774 0.940220 H\n0.629222 0.411226 0.059780 H\n0.442891 0.703027 0.023596 H\n0.557109 0.296973 0.976405 H\n0.602426 0.535154 0.942217 H\n0.397574 0.464846 0.057783 H\n0.750864 0.657336 0.960101 H\n0.249136 0.342664 0.039899 H\n0.668371 0.649219 0.026197 H\n0.331629 0.350781 0.973803 H\n0.774049 0.693885 0.663762 H\n0.225951 0.306115 0.336238 H\n0.854183 0.852814 0.713034 H\n0.145817 0.147186 0.286966 H\n0.923537 0.767142 0.706182 H\n0.076463 0.232858 0.293818 H\n0.754734 0.536786 0.837835 H\n0.245266 0.463214 0.162165 H\n0.716070 0.488564 0.746242 H\n0.283930 0.511436 0.253758 H\n0.866331 0.571486 0.788431 H\n0.133669 0.428514 0.211569 H\n0.910787 0.859540 0.935680 H\n0.089213 0.140460 0.064320 H\n0.010900 0.872995 0.879427 H\n0.989100 0.127005 0.120573 H\n0.941292 0.958819 0.888813 H\n0.058708 0.041181 0.111187 H\n0.360183 0.400658 0.846039 H\n0.639817 0.599342 0.153961 H\n0.332432 0.272008 0.774821 H\n0.667568 0.727992 0.225179 H\n0.476808 0.377025 0.825237 H\n0.523192 0.622975 0.174763 H\n0.519015 0.481067 0.614977 H\n0.480985 0.518933 0.385023 H\n0.588697 0.433709 0.662496 H\n0.411303 0.566291 0.337504 H\n0.444689 0.329182 0.612830 H\n0.555311 0.670818 0.387170 H\n0.104006 0.128466 0.701166 H\n0.895994 0.871534 0.298834 H\n0.955841 0.073700 0.711089 H\n0.044159 0.926300 0.288911 H\n0.996408 0.102579 0.634652 H\n0.003592 0.897421 0.365348 H\n0.884202 0.305842 0.667664 H\n0.115798 0.694158 0.332336 H\n0.846138 0.272930 0.743593 H\n0.153862 0.727070 0.256407 H\n0.940699 0.425275 0.749945 H\n0.059301 0.574725 0.250055 H\n0.192414 0.358630 0.861582 H\n0.807586 0.641370 0.138418 H\n0.140389 0.461112 0.875601 H\n0.859611 0.538888 0.124399 H\n0.042849 0.307090 0.866271 H\n0.957151 0.692910 0.133729 H\n0.203324 0.501888 0.514311 H\n0.796676 0.498112 0.485689 H\n0.318250 0.469387 0.508337 H\n0.681750 0.530613 0.491663 H\n0.185137 0.375672 0.444855 H\n0.814863 0.624328 0.555145 H\n0.934878 0.302372 0.544637 H\n0.065122 0.697628 0.455363 H\n0.930807 0.182929 0.476373 H\n0.069193 0.817071 0.523627 H\n0.914765 0.170586 0.558849 H\n0.085235 0.829414 0.441151 H\n0.277961 0.210248 0.541331 H\n0.722039 0.789752 0.458669 H\n0.140065 0.111526 0.557240 H\n0.859935 0.888474 0.442760 H\n0.149667 0.124208 0.474181 H\n0.850333 0.875792 0.525819 H\n0.096127 0.581568 0.571467 H\n0.903873 0.418432 0.428533 H\n0.986620 0.528180 0.620088 H\n0.013380 0.471820 0.379912 H\n0.062879 0.682857 0.628978 H\n0.937121 0.317143 0.371022 H\n0.253447 0.712541 0.848654 H\n0.746553 0.287459 0.151346 H\n0.174636 0.776610 0.826489 H\n0.825364 0.223390 0.173511 H\n0.098933 0.621880 0.817658 H\n0.901067 0.378120 0.182342 H\n0.329235 0.823430 0.510127 H\n0.670765 0.176570 0.489873 H\n0.393347 0.749167 0.456947 H\n0.606653 0.250833 0.543053 H\n0.279666 0.668948 0.496592 H\n0.720334 0.331052 0.503408 H\n0.616856 0.726170 0.624457 H\n0.383144 0.273830 0.375543 H\n0.476112 0.603109 0.575330 H\n0.523888 0.396891 0.424670 H\n0.584882 0.683160 0.532718 H\n0.415118 0.316840 0.467282 H\n0.704152 0.019153 0.643551 H\n0.295848 0.980847 0.356449 H\n0.668242 0.981002 0.552618 H\n0.331758 0.018998 0.447382 H\n0.607735 0.055321 0.608746 H\n0.392265 0.944679 0.391254 H\n0.630125 0.186147 0.757940 H\n0.369875 0.813853 0.242060 H\n0.552424 0.256763 0.795946 H\n0.447576 0.743237 0.204054 H\n0.582670 0.171605 0.835833 H\n0.417330 0.828395 0.164167 H\n0.426489 0.052955 0.603238 H\n0.573511 0.947045 0.396762 H\n0.273519 0.960970 0.599976 H\n0.726481 0.039030 0.400024 H\n0.348990 0.120279 0.645447 H\n0.651010 0.879721 0.354553 H\n0.272867 0.987304 0.828060 H\n0.727133 0.012696 0.171940 H\n0.250119 0.078886 0.790069 H\n0.749881 0.921114 0.209931 H\n0.173578 0.918576 0.746957 H\n0.826422 0.081424 0.253043 H\n0.760756 0.023429 0.792027 C\n0.239244 0.976571 0.207973 C\n0.524894 0.970713 0.898125 C\n0.475106 0.029287 0.101875 C\n0.724739 0.924076 0.002870 C\n0.275261 0.075924 0.997130 C\n0.432845 0.685200 0.968176 C\n0.567155 0.314800 0.031824 C\n0.663539 0.631624 0.970945 C\n0.336461 0.368376 0.029055 C\n0.840989 0.765021 0.709601 C\n0.159011 0.234979 0.290399 C\n0.780286 0.560735 0.792641 C\n0.219714 0.439265 0.207359 C\n0.929763 0.872269 0.886952 C\n0.070237 0.127731 0.113048 C\n0.395796 0.368046 0.803507 C\n0.604204 0.631954 0.196493 C\n0.504881 0.423876 0.645543 C\n0.495119 0.576124 0.354457 C\n0.025760 0.132716 0.690340 C\n0.974240 0.867284 0.309660 C\n0.915861 0.331558 0.722677 C\n0.084139 0.668442 0.277323 C\n0.117910 0.367768 0.849301 C\n0.882090 0.632232 0.150699 C\n0.223181 0.429969 0.499508 C\n0.776819 0.570031 0.500492 C\n0.958927 0.233314 0.532000 C\n0.041073 0.766686 0.468000 C\n0.183404 0.173330 0.529784 C\n0.816596 0.826670 0.470216 C\n0.071893 0.604222 0.621383 C\n0.928107 0.395778 0.378617 C\n0.180486 0.695333 0.812562 C\n0.819514 0.304667 0.187438 C\n0.356011 0.757108 0.503099 C\n0.643989 0.242892 0.496901 C\n0.548963 0.691665 0.579339 C\n0.451037 0.308335 0.420661 C\n0.634804 0.988922 0.600241 C\n0.365196 0.011078 0.399759 C\n0.560653 0.177344 0.786494 C\n0.439347 0.822656 0.213506 C\n0.356665 0.040078 0.632078 C\n0.643335 0.959922 0.367922 C\n0.256099 0.998033 0.779521 C\n0.743901 0.001967 0.220479 C\n",
"nsites": 216,
"nelements": 5,
"elements": [
"In",
"Sn",
"P",
"H",
"C"
],
"chemical_system": "C-H-In-P-Sn",
"density": 1.625824433474115,
"density_atomic": 0.0700064398647539,
"volume": 3085.430432075855,
"volume_molar": 8.602266836642787,
"formula_full": "In6 Sn12 P6 H144 C48",
"formula_reduced": "InSn2P(H3C)8",
"formula_anonymous": "ABC2D8E24",
"energy": -1048.32177941,
"energy_per_atom": -4.853341571342593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1048.32177941,
"band_gap": 3.1096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1112523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.053000Z",
"spacegroup": 2
},
{
"id": "mp-14865",
"created_at": "2022-09-04T14:46:27.881165Z",
"structure_string": "Sr32 Al48 W8 O128\n1.0\n-9.556493 -9.556493 9.488089\n-9.556493 9.556493 -9.488089\n9.556493 -9.556493 -9.488089\nSr Al W O\n32 48 8 128\ndirect\n0.505809 0.752905 0.502905 Sr\n0.750000 0.497095 0.002905 Sr\n0.005809 0.002905 0.252905 Sr\n0.250000 0.747095 0.752905 Sr\n0.494191 0.247095 0.497095 Sr\n0.250000 0.502905 0.997095 Sr\n0.994191 0.997095 0.747095 Sr\n0.750000 0.252905 0.247095 Sr\n0.009331 0.504665 0.254665 Sr\n0.750000 0.745335 0.754665 Sr\n0.509331 0.754665 0.004665 Sr\n0.250000 0.995335 0.504665 Sr\n0.990669 0.495335 0.745335 Sr\n0.250000 0.254665 0.245335 Sr\n0.490669 0.245335 0.995335 Sr\n0.750000 0.004665 0.495335 Sr\n0.244937 0.738099 0.240433 Sr\n0.502334 0.495497 0.740433 Sr\n0.744937 0.740433 0.238099 Sr\n0.497666 0.993162 0.738099 Sr\n0.755063 0.261901 0.759567 Sr\n0.497666 0.504503 0.259567 Sr\n0.255063 0.259567 0.761901 Sr\n0.502334 0.006838 0.261901 Sr\n0.997666 0.238099 0.493162 Sr\n0.255063 0.995497 0.993162 Sr\n0.002334 0.240433 0.995497 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0.089103 0.589066 O\n0.000037 0.410934 0.086245 O\n0.675311 0.586208 0.586245 O\n0.500037 0.586245 0.910934 O\n0.324689 0.910897 0.410934 O\n0.175311 0.089066 0.589103 O\n0.500037 0.913792 0.089103 O\n0.824689 0.913755 0.913792 O\n0.000037 0.589103 0.413792 O\n0.824689 0.910934 0.410897 O\n0.499963 0.086208 0.910897 O\n0.175311 0.086245 0.086208 O\n0.999963 0.410897 0.586208 O\n0.858106 0.428957 0.928320 O\n0.499363 0.570214 0.428320 O\n0.358106 0.428320 0.928957 O\n0.500637 0.070851 0.428957 O\n0.141894 0.571043 0.071680 O\n0.500637 0.429786 0.571680 O\n0.641894 0.571680 0.071043 O\n0.499363 0.929149 0.571043 O\n0.000637 0.928957 0.570851 O\n0.641894 0.070214 0.070851 O\n0.999363 0.928320 0.070214 O\n0.141894 0.570851 0.570214 O\n0.999363 0.071043 0.429149 O\n0.358106 0.929786 0.929149 O\n0.000637 0.071680 0.929786 O\n0.858106 0.429149 0.429786 O\n0.837573 0.588508 0.927485 O\n0.338978 0.589913 0.427485 O\n0.337573 0.427485 0.088508 O\n0.661022 0.250935 0.588508 O\n0.162427 0.411492 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O\n0.442932 0.172757 0.114638 O\n0.057068 0.385362 0.327243 O\n0.941881 0.770175 0.827243 O\n0.942932 0.328294 0.770175 O\n0.441881 0.327243 0.270175 O\n0.942932 0.614638 0.672757 O\n0.058119 0.229825 0.172757 O\n0.057068 0.671706 0.229825 O\n0.558119 0.672757 0.729825 O\n0.368791 0.695783 0.172232 O\n0.476450 0.303442 0.672232 O\n0.868791 0.672232 0.195783 O\n0.523550 0.826992 0.695783 O\n0.631209 0.304217 0.827768 O\n0.523550 0.696558 0.327768 O\n0.131209 0.327768 0.804217 O\n0.476450 0.173008 0.304217 O\n0.023550 0.195783 0.326992 O\n0.131209 0.803442 0.826992 O\n0.976450 0.172232 0.803442 O\n0.631209 0.326992 0.303442 O\n0.976450 0.804217 0.673008 O\n0.868791 0.196558 0.173008 O\n0.023550 0.827768 0.196558 O\n0.368791 0.673008 0.696558 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Sr",
"Al",
"W",
"O"
],
"chemical_system": "Al-O-Sr-W",
"density": 3.649482289351125,
"density_atomic": 0.06231863296283307,
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C\n0.100757 0.161155 0.557576 C\n0.838845 0.939602 0.890909 C\n0.120809 0.043748 0.395810 C\n0.956252 0.077061 0.729144 C\n0.922939 0.879191 0.062477 C\n0.879197 0.922944 0.270858 C\n0.077056 0.956253 0.604192 C\n0.043747 0.120803 0.937525 C\n0.371068 0.687209 0.480547 N\n0.312791 0.683859 0.813881 N\n0.316141 0.628932 0.147214 N\n0.628932 0.316144 0.186119 N\n0.683856 0.312788 0.519453 N\n0.687212 0.371068 0.852786 N\n0.323115 0.647426 0.348255 N\n0.352574 0.675689 0.681589 N\n0.324311 0.676885 0.014922 N\n0.676884 0.324309 0.318411 N\n0.675691 0.352575 0.651745 N\n0.647425 0.323116 0.985078 N\n0.080864 0.901124 0.417853 N\n0.098876 0.179740 0.751187 N\n0.820260 0.919136 0.084520 N\n0.919144 0.820265 0.248816 N\n0.179735 0.098879 0.582150 N\n0.901121 0.080856 0.915483 N\n0.312198 0.433350 0.443009 Cl\n0.566650 0.878847 0.776343 Cl\n0.121153 0.687802 0.109676 Cl\n0.687799 0.121153 0.223656 Cl\n0.878847 0.566646 0.556990 Cl\n0.433354 0.312201 0.890323 Cl\n0.099941 0.559933 0.436143 Cl\n0.440067 0.540007 0.769477 Cl\n0.459993 0.900059 0.102810 Cl\n0.900059 0.459991 0.230524 Cl\n0.540009 0.440068 0.563858 Cl\n0.559932 0.099941 0.897191 Cl\n0.584380 0.725351 0.383113 Cl\n0.274649 0.859029 0.716447 Cl\n0.140971 0.415620 0.049780 Cl\n0.415621 0.140964 0.283554 Cl\n0.859036 0.274657 0.616888 Cl\n0.725343 0.584379 0.950221 Cl\n0.430359 0.911210 0.395509 Cl\n0.088790 0.519149 0.728843 Cl\n0.480851 0.569641 0.062176 Cl\n0.569632 0.480845 0.271160 Cl\n0.519155 0.088788 0.604494 Cl\n0.911212 0.430368 0.937827 Cl\n0.276427 0.999985 0.500002 Cl\n0.000015 0.276442 0.833336 Cl\n0.723558 0.723573 0.166669 Cl\n0.000007 0.718091 0.333340 Cl\n0.281909 0.281915 0.666674 Cl\n0.718085 0.999993 0.000007 Cl\n",
"nsites": 216,
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"elements": [
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],
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"density": 1.1381889167842298,
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"formula_full": "B12 H120 C36 N18 Cl30",
"formula_reduced": "B2H20C6N3Cl5",
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"updated_at": "2021-11-28T01:36:40.711000Z",
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},
{
"id": "mp-1199974",
"created_at": "2022-09-04T14:42:04.521778Z",
"structure_string": "Al24 Pb40 F152\n1.0\n0.000000 0.000000 7.311965\n20.479415 0.000000 -0.000000\n-0.000000 20.479415 0.000000\nAl Pb F\n24 40 152\ndirect\n0.757156 0.750000 0.750000 Al\n0.242844 0.250000 0.250000 Al\n0.251969 0.750000 0.750000 Al\n0.748031 0.250000 0.250000 Al\n0.746866 0.250000 0.750000 Al\n0.746866 0.750000 0.250000 Al\n0.253134 0.750000 0.250000 Al\n0.253134 0.250000 0.750000 Al\n0.990812 0.833080 0.508529 Al\n0.990812 0.666920 0.991471 Al\n0.990812 0.508529 0.666920 Al\n0.990812 0.991471 0.833080 Al\n0.009188 0.166920 0.491471 Al\n0.009188 0.333080 0.008529 Al\n0.009188 0.491471 0.333080 Al\n0.009188 0.008529 0.166920 Al\n0.505641 0.991213 0.334725 Al\n0.505641 0.508787 0.165275 Al\n0.505641 0.334725 0.508787 Al\n0.505641 0.165275 0.991213 Al\n0.494359 0.008787 0.665275 Al\n0.494359 0.491213 0.834725 Al\n0.494359 0.665275 0.491213 Al\n0.494359 0.834725 0.008787 Al\n0.988768 0.914551 0.673251 Pb\n0.988768 0.585449 0.826749 Pb\n0.988768 0.673251 0.585449 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"elements": [
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],
"chemical_system": "Al-F-Pb",
"density": 6.402051029414362,
"density_atomic": 0.07043435692048923,
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"formula_full": "Al24 Pb40 F152",
"formula_reduced": "Al3Pb5F19",
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"updated_at": "2021-11-28T01:35:31.462000Z",
"spacegroup": 85
},
{
"id": "mp-1197526",
"created_at": "2022-09-04T14:40:27.309264Z",
"structure_string": "Cs12 V12 P48 O144\n1.0\n14.821068 -0.000000 0.000000\n0.000000 14.821068 0.000000\n0.000000 0.000000 14.821068\nCs V P O\n12 12 48 144\ndirect\n0.000000 -0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 -0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.156911 0.156911 0.156911 Cs\n0.843089 0.656911 0.343089 Cs\n0.343089 0.843089 0.656911 Cs\n0.656911 0.343089 0.843089 Cs\n0.843089 0.843089 0.843089 Cs\n0.156911 0.343089 0.656911 Cs\n0.656911 0.156911 0.343089 Cs\n0.343089 0.656911 0.156911 Cs\n0.000000 -0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.189593 0.810407 0.310407 V\n0.810407 0.310407 0.189593 V\n0.310407 0.189593 0.810407 V\n0.689593 0.689593 0.689593 V\n0.810407 0.189593 0.689593 V\n0.189593 0.689593 0.810407 V\n0.689593 0.810407 0.189593 V\n0.310407 0.310407 0.310407 V\n0.022419 0.915446 0.212459 P\n0.977581 0.415446 0.287541 P\n0.477581 0.084554 0.712459 P\n0.522419 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"nsites": 216,
"nelements": 4,
"elements": [
"Cs",
"V",
"P",
"O"
],
"chemical_system": "Cs-O-P-V",
"density": 3.0586616460558824,
"density_atomic": 0.06634607748682642,
"volume": 3255.6559209229613,
"volume_molar": 9.076860287928474,
"formula_full": "Cs12 V12 P48 O144",
"formula_reduced": "CsV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -1661.98153858,
"energy_per_atom": -7.6943589749074075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"band_gap": 0.0170000000000003,
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"updated_at": "2021-11-28T01:35:01.846000Z",
"spacegroup": 205
}
]
}