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{
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"results": [
{
"id": "mp-766533",
"created_at": "2022-09-04T14:44:27.583267Z",
"structure_string": "Li12 Cr3 Fe1 P4 C4 O28\n1.0\n6.470404 0.000000 0.000000\n0.000000 8.650314 0.000000\n0.000000 0.767327 9.998571\nLi Cr Fe P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.905325 0.617605 Li\n0.000000 0.903727 0.120514 Li\n0.225171 0.726286 0.874757 Li\n0.774829 0.726286 0.874757 Li\n0.225601 0.726143 0.375173 Li\n0.774399 0.726143 0.375173 Li\n0.726249 0.273879 0.625054 Li\n0.273751 0.273879 0.625054 Li\n0.726251 0.273159 0.125516 Li\n0.273749 0.273159 0.125516 Li\n0.500000 0.097559 0.880585 Li\n0.500000 0.097305 0.380612 Li\n0.500000 0.664812 0.606956 Cr\n0.500000 0.664496 0.106941 Cr\n0.000000 0.334521 0.892490 Cr\n0.000000 0.334353 0.394882 Fe\n0.000000 0.588934 0.641339 P\n0.000000 0.586254 0.141043 P\n0.500000 0.411236 0.859246 P\n0.500000 0.410893 0.359761 P\n0.500000 0.968296 0.646901 C\n0.500000 0.968362 0.146603 C\n0.000000 0.031524 0.853139 C\n0.000000 0.034772 0.350765 C\n0.500000 0.938919 0.523109 O\n0.000000 0.889654 0.816994 O\n0.500000 0.938707 0.022808 O\n0.500000 0.852807 0.739521 O\n0.000000 0.890436 0.320467 O\n0.500000 0.852911 0.239310 O\n0.186499 0.688050 0.585089 O\n0.813501 0.688050 0.585089 O\n0.186311 0.687165 0.087410 O\n0.813689 0.687165 0.087410 O\n0.500000 0.577787 0.906602 O\n0.000000 0.580630 0.796632 O\n0.500000 0.577629 0.406376 O\n0.000000 0.571253 0.297229 O\n0.500000 0.420905 0.703912 O\n0.000000 0.422282 0.595252 O\n0.500000 0.420030 0.204479 O\n0.000000 0.422047 0.090899 O\n0.313568 0.312161 0.914788 O\n0.686432 0.312161 0.914788 O\n0.687287 0.312289 0.415341 O\n0.312713 0.312289 0.415341 O\n0.000000 0.146782 0.760472 O\n0.500000 0.109975 0.682513 O\n0.000000 0.146116 0.255312 O\n0.000000 0.060401 0.976721 O\n0.500000 0.109921 0.182228 O\n0.000000 0.070177 0.473528 O\n",
"nsites": 52,
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"elements": [
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"Cr",
"Fe",
"P",
"C",
"O"
],
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"density": 2.715132225015066,
"density_atomic": 0.09291848889260511,
"volume": 559.6302804719676,
"volume_molar": 6.481100620308591,
"formula_full": "Li12 Cr3 Fe1 P4 C4 O28",
"formula_reduced": "Li12Cr3FeP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -380.91212442,
"energy_per_atom": -7.325233161923077,
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"updated_at": "2021-11-28T01:36:35.082000Z",
"spacegroup": 6
},
{
"id": "mp-1199484",
"created_at": "2022-09-04T14:44:24.544036Z",
"structure_string": "Li4 Cu8 B4 P8 H8 O40\n1.0\n5.436176 0.000000 0.000000\n0.000000 8.029535 0.000000\n0.000000 0.000000 17.653393\nLi Cu B P H O\n4 8 4 8 8 40\ndirect\n0.259604 0.371133 0.453969 Li\n0.240396 0.628867 0.953969 Li\n0.759604 0.128867 0.546031 Li\n0.740396 0.871133 0.046031 Li\n0.043917 0.671653 0.517594 Cu\n0.456083 0.328347 0.017594 Cu\n0.543917 0.828347 0.482406 Cu\n0.956083 0.171653 0.982406 Cu\n0.031739 0.322822 0.657554 Cu\n0.468261 0.677178 0.157554 Cu\n0.531739 0.177178 0.342446 Cu\n0.968261 0.822822 0.842446 Cu\n0.280997 0.083524 0.764217 B\n0.219003 0.916476 0.264217 B\n0.780997 0.416476 0.235783 B\n0.719003 0.583524 0.735783 B\n0.066723 0.994739 0.406668 P\n0.433277 0.005261 0.906668 P\n0.566723 0.505261 0.593332 P\n0.933277 0.494739 0.093332 P\n0.253567 0.962972 0.618511 P\n0.246433 0.037028 0.118511 P\n0.753567 0.537028 0.381489 P\n0.746433 0.462972 0.881489 P\n0.046392 0.630779 0.680489 H\n0.453608 0.369221 0.180489 H\n0.546392 0.869221 0.319511 H\n0.953608 0.130779 0.819511 H\n0.379137 0.336554 0.760605 H\n0.120863 0.663446 0.260605 H\n0.879137 0.163446 0.239395 H\n0.620863 0.836554 0.739395 H\n0.126936 0.792279 0.608879 O\n0.373064 0.207721 0.108879 O\n0.626936 0.707721 0.391121 O\n0.873064 0.292279 0.891121 O\n0.068423 0.107104 0.606229 O\n0.431577 0.892896 0.106229 O\n0.568423 0.392896 0.393771 O\n0.931577 0.607104 0.893771 O\n0.969945 0.537535 0.708864 O\n0.530055 0.462465 0.208864 O\n0.469945 0.962465 0.291136 O\n0.030055 0.037535 0.791136 O\n0.981296 0.519387 0.433915 O\n0.518704 0.480613 0.933915 O\n0.481296 0.980613 0.566085 O\n0.018704 0.019387 0.066085 O\n0.313968 0.465509 0.559087 O\n0.186032 0.534491 0.059087 O\n0.813968 0.034491 0.440913 O\n0.686032 0.965509 0.940913 O\n0.193420 0.849168 0.450426 O\n0.306580 0.150832 0.950426 O\n0.693420 0.650832 0.549574 O\n0.806580 0.349168 0.049574 O\n0.269957 0.255455 0.736060 O\n0.230043 0.744545 0.236060 O\n0.769957 0.244545 0.263940 O\n0.730043 0.755455 0.763940 O\n0.028196 0.934349 0.322385 O\n0.471804 0.065651 0.822385 O\n0.528196 0.565651 0.677615 O\n0.971804 0.434349 0.177615 O\n0.353438 0.967442 0.702753 O\n0.146562 0.032558 0.202753 O\n0.853438 0.532558 0.297247 O\n0.646562 0.467442 0.797247 O\n0.237038 0.149770 0.406933 O\n0.262962 0.850230 0.906933 O\n0.737038 0.350230 0.593067 O\n0.762962 0.649770 0.093067 O\n",
"nsites": 72,
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"elements": [
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"B",
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"H",
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],
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"density": 3.178992918984519,
"density_atomic": 0.09343732626248644,
"volume": 770.5699946693234,
"volume_molar": 6.445112462959882,
"formula_full": "Li4 Cu8 B4 P8 H8 O40",
"formula_reduced": "LiCu2BP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -487.02238212,
"energy_per_atom": -6.764199751666666,
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"updated_at": "2021-11-28T01:36:24.525000Z",
"spacegroup": 19
},
{
"id": "mp-1219802",
"created_at": "2022-09-04T14:44:27.705695Z",
"structure_string": "Rb2 Na2 Mg6 Zn4 Si24 O60\n1.0\n5.136605 8.897694 0.000000\n-5.136605 8.897694 0.000000\n0.000000 0.001685 14.564715\nRb Na Mg Zn Si O\n2 2 6 4 24 60\ndirect\n0.000094 0.999906 0.500000 Rb\n0.000023 0.999977 0.000000 Rb\n0.333397 0.333265 0.250004 Na\n0.666735 0.666603 0.749996 Na\n0.333345 0.333749 0.503908 Mg\n0.333326 0.333328 0.996334 Mg\n0.666672 0.666674 0.003666 Mg\n0.666251 0.666655 0.496092 Mg\n0.500343 0.000023 0.500027 Mg\n0.999977 0.499657 0.499973 Mg\n0.500245 0.499755 0.500000 Zn\n0.499669 0.000002 0.000012 Zn\n0.999998 0.500331 0.999988 Zn\n0.500310 0.499690 0.000000 Zn\n0.354479 0.885677 0.358083 Si\n0.885545 0.759836 0.358113 Si\n0.760099 0.353621 0.357942 Si\n0.353768 0.886413 0.142096 Si\n0.886447 0.759810 0.142091 Si\n0.759799 0.353758 0.142058 Si\n0.240190 0.113554 0.857909 Si\n0.646242 0.240201 0.857942 Si\n0.113587 0.646232 0.857904 Si\n0.240164 0.114455 0.641887 Si\n0.646379 0.239901 0.642058 Si\n0.114323 0.645521 0.641917 Si\n0.648285 0.112841 0.141274 Si\n0.112845 0.238849 0.141282 Si\n0.238902 0.648270 0.141291 Si\n0.647705 0.113463 0.358739 Si\n0.113671 0.238697 0.358750 Si\n0.238523 0.648408 0.358702 Si\n0.761303 0.886329 0.641250 Si\n0.351592 0.761477 0.641298 Si\n0.886537 0.352295 0.641261 Si\n0.761151 0.887155 0.858718 Si\n0.351730 0.761098 0.858709 Si\n0.887159 0.351715 0.858726 Si\n0.493904 0.845686 0.424106 O\n0.845542 0.660410 0.424164 O\n0.661154 0.494742 0.423599 O\n0.494972 0.844050 0.076343 O\n0.844094 0.660967 0.076366 O\n0.660917 0.495001 0.076391 O\n0.339033 0.155906 0.923634 O\n0.504999 0.339083 0.923609 O\n0.155950 0.505028 0.923657 O\n0.339590 0.154458 0.575836 O\n0.505258 0.338846 0.576401 O\n0.154314 0.506096 0.575894 O\n0.502169 0.157494 0.079238 O\n0.157487 0.340339 0.079252 O\n0.340402 0.502122 0.079302 O\n0.503183 0.155741 0.421135 O\n0.155699 0.341158 0.421105 O\n0.340228 0.502265 0.420672 O\n0.658842 0.844301 0.578895 O\n0.497735 0.659772 0.579328 O\n0.844259 0.496817 0.578865 O\n0.659661 0.842513 0.920748 O\n0.497878 0.659598 0.920698 O\n0.842506 0.497831 0.920762 O\n0.400767 0.870622 0.249875 O\n0.870632 0.728736 0.249893 O\n0.728610 0.400623 0.249928 O\n0.271264 0.129368 0.750107 O\n0.599377 0.271390 0.750072 O\n0.129378 0.599233 0.750125 O\n0.593998 0.136245 0.249890 O\n0.136180 0.269683 0.249884 O\n0.269786 0.594168 0.249950 O\n0.730317 0.863820 0.750116 O\n0.405832 0.730214 0.750050 O\n0.863755 0.406002 0.750110 O\n0.276063 0.782761 0.379002 O\n0.781876 0.941039 0.379322 O\n0.941095 0.277154 0.379388 O\n0.276422 0.782695 0.120843 O\n0.782737 0.940888 0.120790 O\n0.940887 0.276416 0.120861 O\n0.059112 0.217263 0.879210 O\n0.723584 0.059113 0.879139 O\n0.217305 0.723578 0.879157 O\n0.058961 0.218124 0.620678 O\n0.722846 0.058905 0.620612 O\n0.217239 0.723937 0.620998 O\n0.724422 0.216901 0.120560 O\n0.216881 0.058657 0.120487 O\n0.058704 0.724399 0.120533 O\n0.724640 0.216848 0.379337 O\n0.217709 0.058572 0.379562 O\n0.058445 0.723719 0.379603 O\n0.941428 0.782291 0.620438 O\n0.276281 0.941555 0.620397 O\n0.783152 0.275360 0.620663 O\n0.941343 0.783119 0.879513 O\n0.275601 0.941296 0.879467 O\n0.783099 0.275578 0.879440 O\n",
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"elements": [
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"Mg",
"Zn",
"Si",
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],
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"density": 2.8168504461303323,
"density_atomic": 0.07361061617834516,
"volume": 1331.3297060652744,
"volume_molar": 8.181076416218886,
"formula_full": "Rb2 Na2 Mg6 Zn4 Si24 O60",
"formula_reduced": "RbNaMg3Zn2(Si2O5)6",
"formula_anonymous": "ABC2D3E12F30",
"energy": -748.59336504,
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"updated_at": "2021-11-28T01:36:44.872000Z",
"spacegroup": 5
},
{
"id": "mp-776501",
"created_at": "2022-09-04T14:44:24.506921Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n6.951355 0.000000 0.000000\n3.365681 6.639760 0.000000\n0.229094 0.285555 7.955516\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.743818 0.813622 0.828652 Li\n0.246967 0.810159 0.324829 Li\n0.753033 0.189841 0.675171 Li\n0.256182 0.186378 0.171348 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.277525 0.238876 0.838437 P\n0.786307 0.235339 0.338689 P\n0.213693 0.764661 0.661311 P\n0.722475 0.761124 0.161563 P\n0.401629 0.615184 0.768651 O\n0.276958 0.912297 0.559488 O\n0.218112 0.083880 0.937644 O\n0.327155 0.343608 0.982929 O\n0.089220 0.388543 0.729351 O\n0.841661 0.339937 0.482071 O\n0.006683 0.888106 0.770469 O\n0.514441 0.880299 0.267493 O\n0.485559 0.119701 0.732507 O\n0.993317 0.111894 0.229531 O\n0.158339 0.660063 0.517929 O\n0.910780 0.611457 0.270649 O\n0.672845 0.656392 0.017071 O\n0.781888 0.916120 0.062356 O\n0.723042 0.087703 0.440512 O\n0.598371 0.384816 0.231349 O\n0.757304 0.272249 0.893965 F\n0.720943 0.749438 0.603912 F\n0.279057 0.250562 0.396088 F\n0.242696 0.727751 0.106035 F\n",
"nsites": 32,
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"F"
],
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"density": 3.144813706632004,
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"volume": 367.1894573487334,
"volume_molar": 6.910208117944028,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -240.1643087,
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"updated_at": "2021-11-28T01:36:42.232000Z",
"spacegroup": 2
},
{
"id": "mp-770772",
"created_at": "2022-09-04T14:44:24.188232Z",
"structure_string": "Na2 Li4 Fe2 P2 C2 O14\n1.0\n0.228709 0.001617 5.100495\n8.594690 0.000816 0.423091\n0.000656 6.617664 0.001829\nNa Li Fe P C O\n2 4 2 2 2 14\ndirect\n0.266327 0.260875 0.007458 Na\n0.734098 0.739240 0.507295 Na\n0.783228 0.103230 0.262318 Li\n0.216645 0.896763 0.762260 Li\n0.267946 0.278483 0.478857 Li\n0.732289 0.721262 0.978081 Li\n0.211335 0.662744 0.241588 Fe\n0.788571 0.337128 0.741524 Fe\n0.725191 0.410377 0.246416 P\n0.274962 0.589701 0.746478 P\n0.688872 0.041284 0.756567 C\n0.310882 0.958708 0.256652 C\n0.388500 0.096751 0.279094 O\n0.611455 0.903200 0.779068 O\n0.935938 0.066225 0.758860 O\n0.063818 0.933930 0.258831 O\n0.514505 0.161228 0.730193 O\n0.484993 0.838660 0.230322 O\n0.792115 0.303236 0.059529 O\n0.208233 0.696814 0.559633 O\n0.846297 0.311255 0.427566 O\n0.153504 0.688755 0.927585 O\n0.420554 0.436640 0.272962 O\n0.579620 0.563431 0.772800 O\n0.161311 0.430552 0.729167 O\n0.838812 0.569530 0.228899 O\n",
"nsites": 26,
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"elements": [
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"P",
"C",
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],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.841923521976115,
"density_atomic": 0.08982264508686026,
"volume": 289.45930032295854,
"volume_molar": 6.704479426292192,
"formula_full": "Na2 Li4 Fe2 P2 C2 O14",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -186.17558484,
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"spacegroup": 4
},
{
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"id": "mp-753446",
"created_at": "2022-09-04T14:44:15.465650Z",
"structure_string": "Li4 V2 Cr2 P4 H4 O20\n1.0\n-0.687489 -1.937786 4.748436\n8.070466 5.142063 4.698103\n-2.055699 7.072527 0.020234\nLi V Cr P H O\n4 2 2 4 4 20\ndirect\n0.545892 0.197767 0.626047 Li\n0.046905 0.697226 0.124182 Li\n0.953150 0.302841 0.875750 Li\n0.454116 0.802301 0.373905 Li\n0.500066 0.500030 0.499995 V\n0.000123 0.000000 0.000066 V\n0.500141 0.499838 0.000111 Cr\n0.999825 0.999952 0.499952 Cr\n0.496853 0.181141 0.052355 P\n0.997575 0.680916 0.552079 P\n0.002595 0.318981 0.448006 P\n0.503208 0.818827 0.947558 P\n0.329970 0.029617 0.313296 H\n0.829090 0.530588 0.813577 H\n0.170884 0.469480 0.186457 H\n0.669740 0.970432 0.686787 H\n0.814654 0.023976 0.697683 O\n0.315077 0.523395 0.197692 O\n0.685102 0.476566 0.802335 O\n0.185134 0.976047 0.302311 O\n0.625988 0.101942 0.279544 O\n0.126623 0.601734 0.779362 O\n0.873584 0.398241 0.220725 O\n0.373745 0.898117 0.720391 O\n0.131974 0.171049 0.487611 O\n0.633746 0.671017 0.987073 O\n0.366262 0.328902 0.012959 O\n0.867750 0.828825 0.512370 O\n0.244255 0.127079 0.947213 O\n0.744402 0.627230 0.446814 O\n0.255635 0.372817 0.553145 O\n0.755719 0.872982 0.052690 O\n0.715567 0.170398 0.948247 O\n0.216118 0.669853 0.447825 O\n0.783973 0.330222 0.552149 O\n0.284560 0.829672 0.051737 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.117495419200972,
"density_atomic": 0.0991651221607325,
"volume": 363.03086423520097,
"volume_molar": 6.072841568468972,
"formula_full": "Li4 V2 Cr2 P4 H4 O20",
"formula_reduced": "Li2VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -268.03353694,
"energy_per_atom": -7.44537602611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.89553694,
"band_gap": 2.2633,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.695000Z",
"spacegroup": 2
}
]
}