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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-1190493",
"created_at": "2022-09-04T14:43:24.041240Z",
"structure_string": "Ni4 H20 C4 N4 Cl8 O8\n1.0\n-3.804798 -5.690169 1.038916\n-3.805850 5.690862 1.038863\n-0.399841 0.000083 -13.539051\nNi H C N Cl O\n4 20 4 4 8 8\ndirect\n0.999879 0.000173 0.750037 Ni\n0.999812 0.999890 0.499788 Ni\n0.999461 0.999507 0.249999 Ni\n0.000526 0.000305 0.000061 Ni\n0.322990 0.677029 0.125301 H\n0.322866 0.677179 0.625011 H\n0.677102 0.322813 0.374725 H\n0.677294 0.323005 0.875277 H\n0.272287 0.511836 0.367204 H\n0.272446 0.512242 0.867206 H\n0.488007 0.727530 0.382692 H\n0.488246 0.727812 0.882685 H\n0.727620 0.488190 0.132662 H\n0.727548 0.488054 0.632616 H\n0.511925 0.272454 0.117202 H\n0.511857 0.272337 0.617215 H\n0.262353 0.716794 0.310724 H\n0.262598 0.717252 0.810772 H\n0.283084 0.737380 0.439232 H\n0.283458 0.737728 0.939316 H\n0.737571 0.283308 0.189197 H\n0.737522 0.283281 0.689208 H\n0.716942 0.262591 0.060723 H\n0.716736 0.262432 0.560679 H\n0.225847 0.773934 0.125274 C\n0.225808 0.774181 0.625003 C\n0.774123 0.225797 0.374793 C\n0.774225 0.225896 0.875188 C\n0.326322 0.673500 0.374972 N\n0.326558 0.673913 0.874994 N\n0.673621 0.326526 0.124951 N\n0.673550 0.326399 0.624936 N\n0.179876 0.261588 0.155494 Cl\n0.179497 0.261702 0.655393 Cl\n0.738275 0.820171 0.094482 Cl\n0.738052 0.820366 0.594537 Cl\n0.819749 0.737743 0.344520 Cl\n0.820358 0.738027 0.844567 Cl\n0.261933 0.179677 0.405464 Cl\n0.262157 0.180060 0.905439 Cl\n0.172915 0.819756 0.208986 O\n0.173166 0.820237 0.708755 O\n0.180039 0.826782 0.041534 O\n0.179756 0.826773 0.541234 O\n0.826914 0.179660 0.291095 O\n0.826815 0.180004 0.791412 O\n0.819990 0.173155 0.458566 O\n0.820327 0.173034 0.958877 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 2.1649160837835035,
"density_atomic": 0.08120677330737958,
"volume": 591.083699611028,
"volume_molar": 7.415810916664934,
"formula_full": "Ni4 H20 C4 N4 Cl8 O8",
"formula_reduced": "NiH5CN(ClO)2",
"formula_anonymous": "ABCD2E2F5",
"energy": -263.7330036,
"energy_per_atom": -5.494437575,
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"updated_at": "2021-11-28T01:36:22.321000Z",
"spacegroup": 15
},
{
"id": "mp-760163",
"created_at": "2022-09-04T14:41:54.199314Z",
"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.209476 0.000000 0.000000\n-1.942904 7.161667 0.000000\n-1.796619 -2.967145 9.644068\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.352344 0.126043 0.280641 Li\n0.647656 0.873957 0.719359 Li\n0.744010 0.743791 0.248441 V\n0.255990 0.256209 0.751559 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.614223 0.288169 0.064957 P\n0.888789 0.205196 0.436370 P\n0.111211 0.794804 0.563630 P\n0.385777 0.711831 0.935043 P\n0.147392 0.793739 0.143826 H\n0.335098 0.687208 0.346585 H\n0.664902 0.312792 0.653415 H\n0.852608 0.206261 0.856174 H\n0.791254 0.157907 0.084902 O\n0.348020 0.219838 0.110598 O\n0.446624 0.715724 0.091773 O\n0.781798 0.502964 0.153546 O\n0.703898 0.998182 0.341667 O\n0.035482 0.880655 0.165374 O\n0.161815 0.266358 0.395716 O\n0.482109 0.626197 0.342262 O\n0.712849 0.338761 0.414025 O\n0.057247 0.790376 0.407331 O\n0.942753 0.209624 0.592669 O\n0.287151 0.661239 0.585975 O\n0.517891 0.373803 0.657738 O\n0.838185 0.733642 0.604284 O\n0.964518 0.119345 0.834626 O\n0.296102 0.001818 0.658333 O\n0.218202 0.497036 0.846454 O\n0.553376 0.284276 0.908227 O\n0.651980 0.780162 0.889402 O\n0.208746 0.842093 0.915098 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.1168959906611957,
"density_atomic": 0.09449536090040205,
"volume": 359.8060230262091,
"volume_molar": 6.372948579293037,
"formula_full": "Li2 V2 Fe2 P4 H4 O20",
"formula_reduced": "LiVFeP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -251.2425694,
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"updated_at": "2021-11-28T01:35:36.565000Z",
"spacegroup": 2
},
{
"id": "mp-1177446",
"created_at": "2022-09-04T14:40:30.830405Z",
"structure_string": "Li4 Fe2 Ni3 Te1 P6 O24\n1.0\n8.424616 0.000000 0.000000\n3.777988 7.661485 0.000000\n3.761999 2.434844 7.288568\nLi Fe Ni Te P O\n4 2 3 1 6 24\ndirect\n0.740423 0.146883 0.357306 Li\n0.296960 0.839825 0.636712 Li\n0.633841 0.301036 0.844115 Li\n0.846105 0.632042 0.306108 Li\n0.012711 0.002602 0.000321 Fe\n0.484571 0.501976 0.498574 Fe\n0.141042 0.147335 0.145251 Ni\n0.354266 0.351442 0.349032 Ni\n0.648812 0.651510 0.653207 Ni\n0.849384 0.842365 0.847851 Te\n0.066506 0.745590 0.436238 P\n0.433909 0.063565 0.749091 P\n0.251879 0.539986 0.951104 P\n0.551664 0.952739 0.252060 P\n0.940621 0.247763 0.540317 P\n0.747026 0.437101 0.062649 P\n0.110288 0.297611 0.490699 O\n0.313188 0.513280 0.104067 O\n0.064816 0.906266 0.252959 O\n0.552240 0.098840 0.307113 O\n0.058324 0.809917 0.586357 O\n0.251071 0.588376 0.420132 O\n0.242676 0.082328 0.896631 O\n0.438588 0.241970 0.582783 O\n0.174052 0.396638 0.983435 O\n0.594797 0.420061 0.251069 O\n0.102183 0.750396 0.914688 O\n0.391832 0.006703 0.185559 O\n0.583553 0.044867 0.824192 O\n0.894257 0.243255 0.083270 O\n0.409467 0.560466 0.758848 O\n0.816789 0.586572 0.048944 O\n0.562422 0.760494 0.409682 O\n0.758190 0.909718 0.098865 O\n0.752666 0.411604 0.564496 O\n0.944450 0.176339 0.404205 O\n0.480600 0.896322 0.693179 O\n0.916628 0.099304 0.747968 O\n0.690569 0.484950 0.895845 O\n0.896632 0.686960 0.488076 O\n",
"nsites": 40,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-Ni-O-P-Te",
"density": 3.57550286574516,
"density_atomic": 0.08502658005046528,
"volume": 470.441125307628,
"volume_molar": 7.082656689738336,
"formula_full": "Li4 Fe2 Ni3 Te1 P6 O24",
"formula_reduced": "Li4Fe2Ni3Te(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -286.54901725,
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"updated_at": "2021-11-28T01:34:59.613000Z",
"spacegroup": 1
},
{
"id": "mp-707803",
"created_at": "2022-09-04T14:41:54.215813Z",
"structure_string": "Cs8 H16 Ru4 N4 Cl20 O12\n1.0\n7.072140 0.000000 0.000000\n0.000000 11.944292 0.000000\n0.000000 3.832787 15.982918\nCs H Ru N Cl O\n8 16 4 4 20 12\ndirect\n0.961735 0.551331 0.661341 Cs\n0.461735 0.448669 0.838659 Cs\n0.038265 0.448669 0.338659 Cs\n0.538265 0.551331 0.161341 Cs\n0.841740 0.157887 0.924217 Cs\n0.341740 0.842113 0.575783 Cs\n0.158260 0.842113 0.075783 Cs\n0.658260 0.157887 0.424217 Cs\n0.863576 0.585727 0.922022 H\n0.363576 0.414273 0.577978 H\n0.136424 0.414273 0.077978 H\n0.636424 0.585727 0.422022 H\n0.885324 0.630363 0.007435 H\n0.385324 0.369637 0.492565 H\n0.114676 0.369637 0.992565 H\n0.614676 0.630363 0.507435 H\n0.752632 0.271816 0.701271 H\n0.252632 0.728184 0.798729 H\n0.247368 0.728184 0.298729 H\n0.747368 0.271816 0.201271 H\n0.560603 0.221022 0.728406 H\n0.060603 0.778978 0.771594 H\n0.439397 0.778978 0.271594 H\n0.939397 0.221022 0.228406 H\n0.659781 0.795538 0.900409 Ru\n0.159781 0.204462 0.599591 Ru\n0.340219 0.204462 0.099591 Ru\n0.840219 0.795538 0.400409 Ru\n0.019856 0.086014 0.640595 N\n0.519856 0.913986 0.859405 N\n0.980144 0.913986 0.359405 N\n0.480144 0.086014 0.140595 N\n0.831264 0.835797 0.537078 Cl\n0.331264 0.164203 0.962922 Cl\n0.168736 0.164203 0.462922 Cl\n0.668736 0.835797 0.037078 Cl\n0.673470 0.735526 0.771824 Cl\n0.173470 0.264474 0.728176 Cl\n0.326530 0.264474 0.228176 Cl\n0.826530 0.735526 0.271824 Cl\n0.887739 0.325181 0.557452 Cl\n0.387739 0.674819 0.942548 Cl\n0.112261 0.674819 0.442548 Cl\n0.612261 0.325181 0.057452 Cl\n0.452758 0.100987 0.632386 Cl\n0.952758 0.899013 0.867614 Cl\n0.547242 0.899013 0.367614 Cl\n0.047242 0.100987 0.132386 Cl\n0.469367 0.552997 0.618359 Cl\n0.969367 0.447003 0.881641 Cl\n0.530633 0.447003 0.381641 Cl\n0.030633 0.552997 0.118359 Cl\n0.823451 0.647508 0.951207 O\n0.323451 0.352492 0.548793 O\n0.176549 0.352492 0.048793 O\n0.676549 0.647508 0.451207 O\n0.922440 0.007365 0.667214 O\n0.422440 0.992635 0.832786 O\n0.077560 0.992635 0.332786 O\n0.577560 0.007365 0.167214 O\n0.666518 0.259293 0.749178 O\n0.166518 0.740707 0.750822 O\n0.333482 0.740707 0.250822 O\n0.833482 0.259293 0.249178 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
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"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-H-N-O-Ru",
"density": 3.0019368325324485,
"density_atomic": 0.04740374369743366,
"volume": 1350.1043379294288,
"volume_molar": 12.703934943277543,
"formula_full": "Cs8 H16 Ru4 N4 Cl20 O12",
"formula_reduced": "Cs2H4RuNCl5O3",
"formula_anonymous": "ABC2D3E4F5",
"energy": -318.29471778,
"energy_per_atom": -4.9733549653125,
"energy_above_hull": null,
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"energy_uncorrected": -297.77071778,
"band_gap": 1.8073,
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"updated_at": "2021-11-28T01:35:29.555000Z",
"spacegroup": 14
},
{
"id": "mp-777400",
"created_at": "2022-09-04T14:43:51.830236Z",
"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.180054 0.038951 0.032135\n-0.685291 5.233925 0.055846\n-1.877822 -2.730400 6.596609\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.919864 0.563792 0.172967 Li\n0.507370 0.500660 0.504313 Mn\n0.998967 0.998035 0.993747 V\n0.440804 0.118089 0.758841 P\n0.555229 0.884829 0.242074 P\n0.271586 0.135170 0.910257 O\n0.362245 0.824959 0.602152 O\n0.365810 0.329881 0.665691 O\n0.242109 0.801239 0.132658 O\n0.746663 0.207360 0.893435 O\n0.644763 0.671883 0.335349 O\n0.647829 0.181858 0.392578 O\n0.719810 0.848419 0.086480 O\n0.118469 0.315604 0.246082 F\n0.877537 0.690696 0.751961 F\n",
"nsites": 15,
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"elements": [
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"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
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"id": "mp-1227445",
"created_at": "2022-09-04T14:43:59.770355Z",
"structure_string": "Ba1 Sr1 Nd1 Tl1 Cu2 O7\n1.0\n3.888195 0.000000 0.000000\n0.000000 3.917983 0.000000\n0.000000 0.040074 12.627548\nBa Sr Nd Tl Cu O\n1 1 1 1 2 7\ndirect\n0.500000 0.484245 0.797747 Ba\n0.500000 0.483370 0.207451 Sr\n0.500000 0.496592 0.495378 Nd\n0.000000 0.913817 0.007995 Tl\n0.000000 0.994559 0.631708 Cu\n0.000000 0.995722 0.354422 Cu\n0.500000 0.994790 0.617054 O\n0.000000 0.494681 0.617815 O\n0.500000 0.996399 0.372786 O\n0.000000 0.495199 0.371446 O\n0.000000 0.994043 0.839104 O\n0.000000 0.005687 0.175142 O\n0.500000 0.569896 0.011953 O\n",
"nsites": 13,
"nelements": 6,
"elements": [
"Ba",
"Sr",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Nd-O-Sr-Tl",
"density": 7.015012059874296,
"density_atomic": 0.06757930787291952,
"volume": 192.36657505350655,
"volume_molar": 8.911219942240933,
"formula_full": "Ba1 Sr1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrNdTlCu2O7",
"formula_anonymous": "ABCDE2F7",
"energy": -82.18422973999999,
"energy_per_atom": -6.321863826153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.37522974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.058000Z",
"spacegroup": 6
}
]
}