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{
"id": "mp-25964",
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"structure_string": "Fe2 P8 O24\n1.0\n5.765655 4.113791 0.000000\n-5.765655 4.113791 0.000000\n0.000000 0.441236 9.503902\nFe P O\n2 8 24\ndirect\n0.395492 0.604508 0.250000 Fe\n0.604508 0.395492 0.750000 Fe\n0.780413 0.704342 0.471508 P\n0.704342 0.780413 0.971508 P\n0.223009 0.871452 0.466396 P\n0.871452 0.223009 0.966396 P\n0.219587 0.295658 0.528492 P\n0.128548 0.776991 0.033604 P\n0.295658 0.219587 0.028492 P\n0.776991 0.128548 0.533604 P\n0.620049 0.642291 0.855499 O\n0.841690 0.367604 0.856367 O\n0.105753 0.267682 0.969151 O\n0.001573 0.798443 0.402246 O\n0.367604 0.841690 0.356367 O\n0.428592 0.217112 0.903065 O\n0.782888 0.571408 0.596935 O\n0.201557 0.998427 0.097754 O\n0.158310 0.632396 0.143633 O\n0.770230 0.224484 0.391707 O\n0.217112 0.428592 0.403065 O\n0.267682 0.105753 0.469151 O\n0.379951 0.357709 0.144501 O\n0.357709 0.379951 0.644501 O\n0.224484 0.770230 0.891707 O\n0.798443 0.001573 0.902246 O\n0.894247 0.732318 0.030849 O\n0.998427 0.201557 0.597754 O\n0.229770 0.775516 0.608293 O\n0.632396 0.158310 0.643633 O\n0.732318 0.894247 0.530849 O\n0.775516 0.229770 0.108293 O\n0.642291 0.620049 0.355499 O\n0.571408 0.782888 0.096935 O\n",
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{
"id": "mp-1924816",
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"structure_string": "Cr2 F8\n1.0\n4.997437 0.007366 -2.308256\n-1.077315 4.861919 -2.346247\n-0.043196 -0.102607 6.466781\nCr F\n2 8\ndirect\n0.996454 0.500145 0.998867 Cr\n0.500324 0.000541 0.999248 Cr\n0.950130 0.446754 0.234985 F\n0.709065 0.215977 0.757410 F\n0.045742 0.549527 0.761344 F\n0.214411 0.049282 0.763859 F\n0.285076 0.783384 0.240148 F\n0.455420 0.286155 0.242061 F\n0.781166 0.945426 0.233307 F\n0.546861 0.715446 0.756238 F\n",
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{
"id": "mp-510510",
"created_at": "2022-09-04T14:43:10.727793Z",
"structure_string": "Fe8 P8 H32 O48\n1.0\n8.784682 0.000000 0.000000\n0.000000 9.961347 0.000000\n0.000000 0.000000 10.358894\nFe P H O\n8 8 32 48\ndirect\n0.151929 0.328256 0.132749 Fe\n0.651929 0.171744 0.867251 Fe\n0.848071 0.828256 0.367251 Fe\n0.348071 0.671744 0.632749 Fe\n0.848071 0.671744 0.867251 Fe\n0.348071 0.828256 0.132749 Fe\n0.151929 0.171744 0.632749 Fe\n0.651929 0.328256 0.367251 Fe\n0.028482 0.644386 0.147523 P\n0.528482 0.855614 0.852477 P\n0.971518 0.144386 0.352477 P\n0.471518 0.355614 0.647523 P\n0.971518 0.355614 0.852477 P\n0.471518 0.144386 0.147523 P\n0.028482 0.855614 0.647523 P\n0.528482 0.644386 0.352477 P\n0.159555 0.917053 0.324188 H\n0.659555 0.582947 0.675812 H\n0.840445 0.417053 0.175812 H\n0.340445 0.082947 0.824188 H\n0.840445 0.082947 0.675812 H\n0.340445 0.417053 0.324188 H\n0.159555 0.582947 0.824188 H\n0.659555 0.917053 0.175812 H\n0.357178 0.436211 0.971612 H\n0.857178 0.063789 0.028388 H\n0.642822 0.936211 0.528388 H\n0.142822 0.563789 0.471612 H\n0.642822 0.563789 0.028388 H\n0.142822 0.936211 0.971612 H\n0.357178 0.063789 0.471612 H\n0.857178 0.436211 0.528388 H\n0.300696 0.822179 0.377273 H\n0.800696 0.677821 0.622727 H\n0.699304 0.322179 0.122727 H\n0.199304 0.177821 0.877273 H\n0.699304 0.177821 0.622727 H\n0.199304 0.322179 0.377273 H\n0.300696 0.677821 0.877273 H\n0.800696 0.822179 0.122727 H\n0.293785 0.544583 0.073214 H\n0.793785 0.955417 0.926786 H\n0.706215 0.044583 0.426786 H\n0.206215 0.455417 0.573214 H\n0.706215 0.455417 0.926786 H\n0.206215 0.044583 0.073214 H\n0.293785 0.955417 0.573214 H\n0.793785 0.544583 0.426786 H\n0.007999 0.203677 0.218201 O\n0.507999 0.296323 0.781799 O\n0.992001 0.703677 0.281799 O\n0.492001 0.796323 0.718201 O\n0.992001 0.796323 0.781799 O\n0.492001 0.703677 0.218201 O\n0.007999 0.296323 0.718201 O\n0.507999 0.203677 0.281799 O\n0.010113 0.489192 0.146411 O\n0.510113 0.010808 0.853589 O\n0.989887 0.989192 0.353589 O\n0.489887 0.510808 0.646411 O\n0.989887 0.510808 0.853589 O\n0.489887 0.989192 0.146411 O\n0.010113 0.010808 0.646411 O\n0.510113 0.489192 0.353589 O\n0.303384 0.176192 0.110543 O\n0.803384 0.323808 0.889457 O\n0.696616 0.676192 0.389457 O\n0.196616 0.823808 0.610543 O\n0.696616 0.823808 0.889457 O\n0.196616 0.676192 0.110543 O\n0.303384 0.323808 0.610543 O\n0.803384 0.176192 0.389457 O\n0.083391 0.291978 0.952209 O\n0.583391 0.208022 0.047791 O\n0.916609 0.791978 0.547791 O\n0.416609 0.708022 0.452209 O\n0.916609 0.708022 0.047791 O\n0.416609 0.791978 0.952209 O\n0.083391 0.208022 0.452209 O\n0.583391 0.291978 0.547791 O\n0.267946 0.888933 0.310931 O\n0.767946 0.611067 0.689069 O\n0.732054 0.388933 0.189069 O\n0.232054 0.111067 0.810931 O\n0.732054 0.111067 0.689069 O\n0.232054 0.388933 0.310931 O\n0.267946 0.611067 0.810931 O\n0.767946 0.888933 0.189069 O\n0.330428 0.449189 0.062376 O\n0.830428 0.050811 0.937624 O\n0.669572 0.949189 0.437624 O\n0.169572 0.550811 0.562376 O\n0.669572 0.550811 0.937624 O\n0.169572 0.949189 0.062376 O\n0.330428 0.050811 0.562376 O\n0.830428 0.449189 0.437624 O\n",
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"elements": [
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"chemical_system": "Fe-H-O-P",
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"density_atomic": 0.1059043332129085,
"volume": 906.4784894778859,
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"formula_full": "Fe8 P8 H32 O48",
"formula_reduced": "FeP(H2O3)2",
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"energy": -630.66457825,
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"spacegroup": 61
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{
"id": "mp-22857",
"created_at": "2022-09-04T14:39:42.972727Z",
"structure_string": "Cr2 Cl4\n1.0\n3.488991 0.000000 0.000000\n0.000000 6.165321 0.000000\n0.000000 0.000000 6.929747\nCr Cl\n2 4\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.786348 0.136831 Cl\n0.500000 0.213652 0.863169 Cl\n0.000000 0.713652 0.636831 Cl\n0.000000 0.286348 0.363169 Cl\n",
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"formula_full": "Cr2 Cl4",
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{
"id": "mp-5168",
"created_at": "2022-09-04T14:41:24.245197Z",
"structure_string": "Al4 Si4 P12\n1.0\n5.899590 0.000000 0.000000\n0.000000 6.142514 0.000000\n0.000000 0.000000 9.906489\nAl Si P\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.999630 0.563248 0.750000 Si\n0.000370 0.436752 0.250000 Si\n0.500370 0.063248 0.250000 Si\n0.499630 0.936752 0.750000 Si\n0.387294 0.586105 0.750000 P\n0.110384 0.607484 0.441568 P\n0.610384 0.892516 0.058432 P\n0.389616 0.107484 0.558432 P\n0.389616 0.107484 0.941568 P\n0.889616 0.392516 0.558432 P\n0.110384 0.607484 0.058432 P\n0.610384 0.892516 0.441568 P\n0.887294 0.913895 0.750000 P\n0.112706 0.086105 0.250000 P\n0.612706 0.413895 0.250000 P\n0.889616 0.392516 0.941568 P\n",
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{
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"structure_string": "Ca1 Mn1 F6\n1.0\n5.009743 -2.776549 0.000000\n5.009743 2.776549 0.000000\n3.470897 0.000000 4.556272\nCa Mn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Mn\n0.686135 0.870418 0.219231 F\n0.870418 0.219231 0.686135 F\n0.780769 0.313865 0.129582 F\n0.129582 0.780769 0.313865 F\n0.313865 0.129582 0.780769 F\n0.219231 0.686135 0.870418 F\n",
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{
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"structure_string": "Na2 Fe2 As2 C2 O14\n1.0\n9.352074 0.000000 0.016559\n0.000000 6.681705 0.000000\n0.240937 0.000000 5.392122\nNa Fe As C O\n2 2 2 2 14\ndirect\n0.230550 0.482563 0.232728 Na\n0.769450 0.982563 0.767272 Na\n0.352060 0.762840 0.792648 Fe\n0.647940 0.262840 0.207352 Fe\n0.428441 0.253567 0.722235 As\n0.571559 0.753567 0.277765 As\n0.082434 0.745756 0.724460 C\n0.917566 0.245756 0.275540 C\n0.049610 0.251528 0.307471 O\n0.134213 0.748665 0.942497 O\n0.177384 0.738610 0.541003 O\n0.322550 0.051173 0.787634 O\n0.325904 0.457816 0.801216 O\n0.411610 0.740291 0.133430 O\n0.470213 0.265039 0.405435 O\n0.529787 0.765039 0.594565 O\n0.588390 0.240291 0.866570 O\n0.674096 0.957816 0.198784 O\n0.677450 0.551173 0.212366 O\n0.822616 0.238610 0.458997 O\n0.865787 0.248665 0.057503 O\n0.950390 0.751528 0.692529 O\n",
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{
"id": "mp-768862",
"created_at": "2022-09-04T14:40:10.484998Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n8.187859 0.000000 0.000000\n-2.025237 8.028279 0.000000\n-0.596451 -0.576539 8.420888\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.739827 0.496176 0.099342 Li\n0.249463 0.975929 0.095371 Li\n0.889512 0.851933 0.271866 Li\n0.591825 0.111250 0.274142 Li\n0.383273 0.363106 0.277777 Li\n0.408175 0.888750 0.725858 Li\n0.616727 0.636894 0.722223 Li\n0.110488 0.148067 0.728134 Li\n0.260173 0.503824 0.900658 Li\n0.750537 0.024071 0.904629 Li\n0.470051 0.724964 0.320519 Fe\n0.977335 0.232250 0.342607 Fe\n0.022665 0.767750 0.657393 Fe\n0.529949 0.275036 0.679481 Fe\n0.755887 0.517237 0.414251 P\n0.262054 0.015997 0.417802 P\n0.737946 0.984003 0.582198 P\n0.244113 0.482763 0.585749 P\n0.526693 0.780350 0.027352 C\n0.038650 0.263439 0.052588 C\n0.961350 0.736561 0.947412 C\n0.473307 0.219650 0.972648 C\n0.405412 0.657174 0.059161 O\n0.901191 0.154881 0.082928 O\n0.915395 0.710260 0.085802 O\n0.615258 0.877353 0.145622 O\n0.438238 0.189417 0.117049 O\n0.129176 0.346613 0.178536 O\n0.624045 0.556054 0.290083 O\n0.816663 0.377179 0.322185 O\n0.321456 0.891901 0.307643 O\n0.101051 0.045299 0.325080 O\n0.904380 0.679362 0.447456 O\n0.783729 0.053252 0.418265 O\n0.313988 0.532818 0.428851 O\n0.404081 0.179508 0.445452 O\n0.595919 0.820492 0.554548 O\n0.686012 0.467182 0.571149 O\n0.216271 0.946748 0.581735 O\n0.095620 0.320638 0.552544 O\n0.898949 0.954701 0.674920 O\n0.183337 0.622821 0.677815 O\n0.678544 0.108099 0.692357 O\n0.375955 0.443946 0.709917 O\n0.870824 0.653387 0.821464 O\n0.561762 0.810583 0.882951 O\n0.384742 0.122647 0.854378 O\n0.084605 0.289740 0.914198 O\n0.594588 0.342826 0.940839 O\n0.098809 0.845119 0.917072 O\n",
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"formula_full": "Li10 Fe4 P4 C4 O28",
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{
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