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{
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"elements": [
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"formula_full": "Li12 V24 O12 F60",
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{
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{
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"structure_string": "Ti4 Cu2 P6 O24\n1.0\n7.496396 -4.328309 0.000000\n7.496396 4.328309 0.000000\n4.997294 0.000000 7.068045\nTi Cu P O\n4 2 6 24\ndirect\n0.858335 0.858335 0.858335 Ti\n0.641665 0.641665 0.641665 Ti\n0.358335 0.358335 0.358335 Ti\n0.141665 0.141665 0.141665 Ti\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.960986 0.250000 0.539014 P\n0.539014 0.960986 0.250000 P\n0.250000 0.539014 0.960986 P\n0.750000 0.460986 0.039014 P\n0.460986 0.039014 0.750000 P\n0.039014 0.750000 0.460986 P\n0.874352 0.696985 0.500347 O\n0.696985 0.500347 0.874352 O\n0.942045 0.083330 0.728805 O\n0.500347 0.874352 0.696985 O\n0.000347 0.196985 0.374352 O\n0.771195 0.416670 0.557955 O\n0.728805 0.942045 0.083330 O\n0.557955 0.771195 0.416670 O\n0.803015 0.625648 0.999653 O\n0.416670 0.557955 0.771195 O\n0.916670 0.271195 0.057955 O\n0.625648 0.999653 0.803015 O\n0.374352 0.000347 0.196985 O\n0.083330 0.728805 0.942045 O\n0.583330 0.442045 0.228805 O\n0.196985 0.374352 0.000347 O\n0.442045 0.228805 0.583330 O\n0.271195 0.057955 0.916670 O\n0.228805 0.583330 0.442045 O\n0.999653 0.803015 0.625648 O\n0.499653 0.125648 0.303015 O\n0.057955 0.916670 0.271195 O\n0.303015 0.499653 0.125648 O\n0.125648 0.303015 0.499653 O\n",
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{
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"structure_string": "Pr2 Mg2 S6\n1.0\n5.870223 3.766052 0.000000\n-5.870223 3.766052 0.000000\n0.000000 2.759357 5.963474\nPr Mg S\n2 2 6\ndirect\n0.195602 0.195602 0.673843 Pr\n0.804398 0.804398 0.326157 Pr\n0.332768 0.667232 0.000000 Mg\n0.667232 0.332768 0.000000 Mg\n0.098603 0.755572 0.789390 S\n0.901397 0.244428 0.210610 S\n0.244428 0.901397 0.210610 S\n0.755572 0.098603 0.789390 S\n0.477262 0.477262 0.248045 S\n0.522738 0.522738 0.751955 S\n",
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{
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{
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"structure_string": "Fe7 Si8 O24\n1.0\n9.230706 4.869736 0.000000\n-9.230706 4.869736 0.000000\n0.000000 1.179086 5.238147\nFe Si O\n7 8 24\ndirect\n0.742023 0.257977 0.500000 Fe\n0.257977 0.742023 0.500000 Fe\n0.821315 0.178685 0.000000 Fe\n0.178685 0.821315 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.919765 0.080235 0.500000 Fe\n0.080235 0.919765 0.500000 Fe\n0.626957 0.792833 0.273142 Si\n0.373043 0.207167 0.726858 Si\n0.207167 0.373043 0.726858 Si\n0.792833 0.626957 0.273142 Si\n0.463881 0.130165 0.222239 Si\n0.536119 0.869835 0.777761 Si\n0.869835 0.536119 0.777761 Si\n0.130165 0.463881 0.222239 Si\n0.468514 0.231926 0.444282 O\n0.531486 0.768074 0.555718 O\n0.768074 0.531486 0.555718 O\n0.231926 0.468514 0.444282 O\n0.654109 0.654109 0.273425 O\n0.345891 0.345891 0.726575 O\n0.900733 0.900733 0.721630 O\n0.099267 0.099267 0.278370 O\n0.518439 0.781658 0.064599 O\n0.481561 0.218342 0.935401 O\n0.218342 0.481561 0.935401 O\n0.781658 0.518439 0.064599 O\n0.623552 0.137523 0.233877 O\n0.376448 0.862477 0.766123 O\n0.862477 0.376448 0.766123 O\n0.137523 0.623552 0.233877 O\n0.797550 0.968661 0.205545 O\n0.202450 0.031339 0.794455 O\n0.031339 0.202450 0.794455 O\n0.968661 0.797550 0.205545 O\n0.294956 0.952807 0.290780 O\n0.705044 0.047193 0.709220 O\n0.047193 0.705044 0.709220 O\n0.952807 0.294956 0.290780 O\n",
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{
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{
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{
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"structure_string": "Sr3 Mg3\n1.0\n2.059845 -9.110419 0.000000\n2.059845 9.110419 0.000000\n0.000000 0.000000 5.954924\nSr Mg\n3 3\ndirect\n0.970713 0.029287 0.000000 Sr\n0.657863 0.342137 0.000000 Sr\n0.804170 0.195830 0.500000 Sr\n0.318779 0.681221 0.000000 Mg\n0.108633 0.891367 0.500000 Mg\n0.473176 0.526824 0.500000 Mg\n",
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"elements": [
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],
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"spacegroup": 38
},
{
"id": "mp-28256",
"created_at": "2022-09-04T14:39:59.068680Z",
"structure_string": "V4 Se18\n1.0\n6.688082 5.466583 0.000000\n-6.688082 5.466583 0.000000\n0.000000 1.441072 8.402840\nV Se\n4 18\ndirect\n0.400382 0.863917 0.085174 V\n0.136083 0.599618 0.414826 V\n0.599618 0.136083 0.914826 V\n0.863917 0.400382 0.585174 V\n0.393843 0.698693 0.528460 Se\n0.301307 0.606157 0.971540 Se\n0.704804 0.101547 0.620531 Se\n0.898453 0.295196 0.879469 Se\n0.295196 0.898453 0.379469 Se\n0.101547 0.704804 0.120531 Se\n0.138635 0.327691 0.556864 Se\n0.672309 0.861365 0.943136 Se\n0.861365 0.672309 0.443136 Se\n0.327691 0.138635 0.056864 Se\n0.006276 0.333813 0.334952 Se\n0.666187 0.993724 0.165048 Se\n0.993724 0.666187 0.665048 Se\n0.333813 0.006276 0.834952 Se\n0.698693 0.393843 0.028460 Se\n0.606157 0.301307 0.471540 Se\n0.406059 0.593941 0.250000 Se\n0.593941 0.406059 0.750000 Se\n",
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"elements": [
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],
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"formula_full": "V4 Se18",
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},
{
"id": "mp-773105",
"created_at": "2022-09-04T14:39:58.852357Z",
"structure_string": "Li2 Zr7 Fe1 P12 O48\n1.0\n8.984931 0.000000 0.000000\n-0.007070 9.075937 0.000000\n-0.003851 -0.025595 12.546390\nLi Zr Fe P O\n2 7 1 12 48\ndirect\n0.784002 0.777068 0.819238 Li\n0.780481 0.720788 0.188055 Li\n0.251665 0.467068 0.620536 Zr\n0.252174 0.037499 0.376824 Zr\n0.251805 0.964598 0.881590 Zr\n0.251257 0.534762 0.120096 Zr\n0.747538 0.453244 0.883162 Zr\n0.747185 0.045814 0.122295 Zr\n0.748278 0.972346 0.612880 Zr\n0.748830 0.535999 0.385811 Fe\n0.032263 0.750629 0.493857 P\n0.103383 0.608951 0.857216 P\n0.103595 0.890516 0.144111 P\n0.403799 0.393288 0.357824 P\n0.387808 0.106080 0.643114 P\n0.458053 0.249569 0.001257 P\n0.542677 0.749397 0.999762 P\n0.605134 0.881741 0.354338 P\n0.616633 0.606598 0.644645 P\n0.887589 0.401153 0.150889 P\n0.892490 0.101285 0.857429 P\n0.963644 0.256940 0.493892 P\n0.060745 0.352112 0.568394 O\n0.063893 0.161442 0.422678 O\n0.061530 0.089048 0.848044 O\n0.057670 0.417271 0.159557 O\n0.130397 0.851327 0.425534 O\n0.130840 0.648875 0.561562 O\n0.155181 0.562053 0.968625 O\n0.154978 0.935385 0.032280 O\n0.151443 0.768292 0.833389 O\n0.156179 0.732941 0.169153 O\n0.170784 0.504885 0.772509 O\n0.169153 0.000977 0.225270 O\n0.321034 0.000996 0.726100 O\n0.336466 0.496170 0.273154 O\n0.362401 0.231079 0.335490 O\n0.344744 0.267537 0.666331 O\n0.345103 0.437367 0.468268 O\n0.331434 0.062564 0.531911 O\n0.361120 0.155650 0.927555 O\n0.357450 0.341997 0.073609 O\n0.435347 0.899424 0.347458 O\n0.444970 0.595240 0.648991 O\n0.445854 0.854840 0.933767 O\n0.444751 0.643768 0.064906 O\n0.557030 0.350227 0.931813 O\n0.557888 0.150683 0.071690 O\n0.574988 0.409264 0.353876 O\n0.559267 0.091078 0.648255 O\n0.645858 0.664334 0.920905 O\n0.647557 0.834081 0.077467 O\n0.657410 0.921605 0.468112 O\n0.671810 0.572622 0.532128 O\n0.667637 0.764715 0.678788 O\n0.655614 0.723854 0.324792 O\n0.681044 0.497815 0.727420 O\n0.679331 0.988590 0.274257 O\n0.820660 0.989619 0.777074 O\n0.816021 0.513294 0.229190 O\n0.844400 0.260173 0.831160 O\n0.842555 0.240182 0.175511 O\n0.832983 0.440247 0.037472 O\n0.838443 0.061217 0.970270 O\n0.865407 0.357233 0.424840 O\n0.862428 0.156631 0.562506 O\n0.930746 0.894010 0.152604 O\n0.930399 0.602465 0.849629 O\n0.934565 0.845212 0.567883 O\n0.935042 0.654273 0.419005 O\n",
"nsites": 70,
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Zr",
"density": 2.9992635355239035,
"density_atomic": 0.06841841954606913,
"volume": 1023.1162962316885,
"volume_molar": 8.80192907108155,
"formula_full": "Li2 Zr7 Fe1 P12 O48",
"formula_reduced": "Li2Zr7Fe(PO4)12",
"formula_anonymous": "AB2C7D12E48",
"energy": -584.8384829299999,
"energy_per_atom": -8.35483547042857,
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"spacegroup": 1
},
{
"id": "mp-1307235",
"created_at": "2022-09-04T14:39:58.863782Z",
"structure_string": "Ca4 Mn4 Zn4 As8 H12 O40\n1.0\n4.071979 3.219914 -2.042509\n12.082437 -15.969443 1.219916\n0.004379 -0.032974 -7.465579\nCa Mn Zn As H O\n4 4 4 8 12 40\ndirect\n0.250555 0.250260 0.251118 Ca\n0.500636 0.500292 0.501684 Ca\n0.753162 0.749537 0.747030 Ca\n0.002423 0.999577 0.996712 Ca\n0.004556 0.500537 0.002921 Mn\n0.255825 0.749167 0.247978 Mn\n0.755745 0.250402 0.753763 Mn\n0.506815 0.999082 0.498441 Mn\n0.128056 0.127643 0.630894 Zn\n0.376474 0.378562 0.887773 Zn\n0.628957 0.627677 0.131891 Zn\n0.880455 0.876847 0.374899 Zn\n0.734553 0.147283 0.347784 As\n0.978376 0.399654 0.607457 As\n0.228764 0.648933 0.854529 As\n0.484537 0.896567 0.095168 As\n0.519729 0.102847 0.902628 As\n0.769908 0.353759 0.154876 As\n0.026683 0.601462 0.395383 As\n0.277480 0.850447 0.642409 As\n0.261351 0.049594 0.302307 H\n0.511658 0.300311 0.553765 H\n0.757832 0.549072 0.804730 H\n0.008091 0.798209 0.052739 H\n0.994170 0.203189 0.938450 H\n0.246227 0.455327 0.189629 H\n0.496947 0.704445 0.437025 H\n0.744561 0.952468 0.686052 H\n0.038271 0.006133 0.484606 H\n0.288947 0.257221 0.736463 H\n0.535159 0.507179 0.987583 H\n0.785162 0.756030 0.235166 H\n0.421549 0.171358 0.407418 O\n0.665594 0.422312 0.661732 O\n0.916669 0.672606 0.910159 O\n0.172202 0.921614 0.155872 O\n0.740365 0.059909 0.309708 O\n0.991890 0.312452 0.570111 O\n0.241096 0.562019 0.817191 O\n0.489473 0.809518 0.057371 O\n0.831855 0.078504 0.842067 O\n0.081193 0.328340 0.093402 O\n0.337786 0.577364 0.339738 O\n0.589474 0.827511 0.587950 O\n0.512612 0.190233 0.938810 O\n0.762329 0.440815 0.190462 O\n0.011400 0.688377 0.430856 O\n0.262310 0.937702 0.678520 O\n0.857050 0.171238 0.525955 O\n0.098185 0.425760 0.788901 O\n0.348203 0.674080 0.036880 O\n0.606569 0.919707 0.274195 O\n0.391171 0.078209 0.727690 O\n0.642000 0.329622 0.979170 O\n0.903916 0.575524 0.214938 O\n0.153732 0.823885 0.463001 O\n0.943598 0.185025 0.153220 O\n0.191357 0.435640 0.412167 O\n0.440040 0.686138 0.660715 O\n0.692014 0.935433 0.902083 O\n0.310153 0.065258 0.098428 O\n0.561925 0.315017 0.349221 O\n0.814342 0.564387 0.590097 O\n0.063536 0.814595 0.838619 O\n0.208262 0.036083 0.444681 O\n0.458457 0.287071 0.696502 O\n0.706678 0.536991 0.945686 O\n0.957056 0.785865 0.193325 O\n0.048211 0.216289 0.799394 O\n0.296972 0.466861 0.051081 O\n0.547858 0.715685 0.298142 O\n0.798852 0.965304 0.546691 O\n",
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],
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"volume_molar": 6.496901386521545,
"formula_full": "Ca4 Mn4 Zn4 As8 H12 O40",
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}
]
}