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{
"id": "mp-1177545",
"created_at": "2022-09-04T14:44:12.888254Z",
"structure_string": "Li6 V2 Fe2 P4 O16 F4\n1.0\n-0.699258 5.371156 -0.018898\n-2.219488 -2.915335 6.686280\n7.537622 2.509887 6.526919\nLi V Fe P O F\n6 2 2 4 16 4\ndirect\n0.888372 0.305606 0.549011 Li\n0.389791 0.806174 0.048657 Li\n0.968673 0.000679 0.508319 Li\n0.474075 0.501103 0.007926 Li\n0.112967 0.706972 0.450899 Li\n0.614284 0.207440 0.950857 Li\n0.499425 0.499813 0.499301 V\n0.000154 0.999754 0.999811 V\n0.249243 0.245836 0.253256 Fe\n0.749658 0.745928 0.752920 Fe\n0.590928 0.951287 0.288591 P\n0.092185 0.451035 0.788523 P\n0.408102 0.047813 0.710906 P\n0.909044 0.547289 0.210783 P\n0.662505 0.995018 0.126042 O\n0.162066 0.494744 0.625941 O\n0.841658 0.056937 0.334608 O\n0.344624 0.557116 0.833424 O\n0.347130 0.002924 0.334291 O\n0.849253 0.502728 0.835238 O\n0.476081 0.721187 0.358458 O\n0.977884 0.221068 0.858478 O\n0.522174 0.277799 0.640120 O\n0.024093 0.777410 0.139943 O\n0.650996 0.995278 0.663807 O\n0.152535 0.494325 0.164968 O\n0.152991 0.940956 0.668149 O\n0.655584 0.441054 0.166946 O\n0.341125 0.006875 0.873361 O\n0.840291 0.506559 0.373259 O\n0.207136 0.294591 0.448217 F\n0.707649 0.794888 0.948306 F\n0.785598 0.703551 0.554002 F\n0.286353 0.203891 0.054185 F\n",
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"formula_full": "Li6 V2 Fe2 P4 O16 F4",
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},
{
"id": "mp-1194627",
"created_at": "2022-09-04T14:44:12.583694Z",
"structure_string": "H20 Pb2 C12 S4 I2 N2\n1.0\n4.999743 0.000000 0.000000\n-2.154650 11.749540 0.000000\n-1.099947 -4.921100 11.118798\nH Pb C S I N\n20 2 12 4 2 2\ndirect\n0.241498 0.618791 0.248588 H\n0.758502 0.381209 0.751412 H\n0.971115 0.550472 0.121158 H\n0.028885 0.449528 0.878842 H\n0.113541 0.783767 0.194932 H\n0.886459 0.216233 0.805068 H\n0.761091 0.730129 0.198464 H\n0.238909 0.269871 0.801536 H\n0.244648 0.848166 0.411386 H\n0.755352 0.151834 0.588614 H\n0.963681 0.912015 0.388131 H\n0.036319 0.087985 0.611869 H\n0.639319 0.751790 0.420988 H\n0.360681 0.248210 0.579012 H\n0.925724 0.812187 0.540449 H\n0.074276 0.187813 0.459551 H\n0.773588 0.577763 0.453815 H\n0.226412 0.422237 0.546185 H\n0.123364 0.633191 0.446218 H\n0.876636 0.366809 0.553782 H\n0.240931 0.180283 0.099465 Pb\n0.759069 0.819717 0.900535 Pb\n0.675980 0.441942 0.228467 C\n0.324020 0.558058 0.771533 C\n0.023261 0.611505 0.217164 C\n0.976739 0.388495 0.782836 C\n0.973696 0.740873 0.240257 C\n0.026304 0.259127 0.759743 C\n0.022443 0.823863 0.374536 C\n0.977557 0.176137 0.625464 C\n0.861463 0.758513 0.442727 C\n0.138537 0.241487 0.557273 C\n0.907511 0.627671 0.412619 C\n0.092489 0.372329 0.587381 C\n0.662128 0.349874 0.077514 S\n0.337872 0.650126 0.922486 S\n0.457406 0.388290 0.308993 S\n0.542594 0.611710 0.691007 S\n0.584700 0.031230 0.184557 I\n0.415300 0.968770 0.815443 I\n0.854648 0.553127 0.282076 N\n0.145352 0.446873 0.717924 N\n",
"nsites": 42,
"nelements": 6,
"elements": [
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"Pb",
"C",
"S",
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"N"
],
"chemical_system": "C-H-I-N-Pb-S",
"density": 2.5137251547718575,
"density_atomic": 0.06430176663889262,
"volume": 653.1702345888037,
"volume_molar": 9.365435935561898,
"formula_full": "H20 Pb2 C12 S4 I2 N2",
"formula_reduced": "H10PbC6S2IN",
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"energy": -232.41416481,
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"updated_at": "2021-11-28T01:36:28.844000Z",
"spacegroup": 2
},
{
"id": "mp-766175",
"created_at": "2022-09-04T14:44:13.100812Z",
"structure_string": "Rb2 In2 B2 P4 H2 O18\n1.0\n5.416695 0.000000 0.000000\n0.484671 8.439662 0.000000\n1.416942 0.311155 8.477431\nRb In B P H O\n2 2 2 4 2 18\ndirect\n0.278164 0.169636 0.382644 Rb\n0.721836 0.830364 0.617356 Rb\n0.274939 0.688971 0.300065 In\n0.725061 0.311029 0.699935 In\n0.108891 0.771352 0.941164 B\n0.891109 0.228648 0.058836 B\n0.192804 0.081203 0.808998 P\n0.218078 0.568651 0.692119 P\n0.781922 0.431349 0.307881 P\n0.807196 0.918797 0.191002 P\n0.412248 0.629382 0.983232 H\n0.587752 0.370618 0.016768 H\n0.025966 0.903031 0.285517 O\n0.078194 0.428221 0.652701 O\n0.045126 0.658539 0.830312 O\n0.274603 0.690499 0.044654 O\n0.128125 0.172594 0.966120 O\n0.265567 0.691105 0.551398 O\n0.249023 0.902302 0.851675 O\n0.529657 0.481898 0.250786 O\n0.437577 0.137398 0.713228 O\n0.562423 0.862602 0.286772 O\n0.470343 0.518102 0.749214 O\n0.750977 0.097698 0.148325 O\n0.734433 0.308895 0.448602 O\n0.871875 0.827406 0.033880 O\n0.725397 0.309501 0.955346 O\n0.954874 0.341461 0.169688 O\n0.921806 0.571779 0.347299 O\n0.974034 0.096969 0.714483 O\n",
"nsites": 30,
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"elements": [
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"B",
"P",
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"O"
],
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"density": 3.582451860165044,
"density_atomic": 0.07741008688188576,
"volume": 387.5463936085584,
"volume_molar": 7.779529777803678,
"formula_full": "Rb2 In2 B2 P4 H2 O18",
"formula_reduced": "RbInBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -213.9472015,
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"updated_at": "2021-11-28T01:36:28.374000Z",
"spacegroup": 2
},
{
"id": "mp-695635",
"created_at": "2022-09-04T14:44:12.055902Z",
"structure_string": "Li6 Al6 P6 H4 O28 F2\n1.0\n5.088463 0.000000 0.000000\n-2.067700 6.830937 0.000000\n-0.804815 -0.404268 14.184772\nLi Al P H O F\n6 6 6 4 28 2\ndirect\n0.417736 0.680945 0.967831 Li\n0.090274 0.351616 0.635736 Li\n0.749207 0.009309 0.298069 Li\n0.235443 0.979562 0.708075 Li\n0.908333 0.660077 0.367727 Li\n0.555661 0.312185 0.041775 Li\n0.334661 0.333969 0.835810 Al\n0.001596 0.003397 0.500859 Al\n0.655959 0.666735 0.168170 Al\n0.674061 0.672155 0.666505 Al\n0.327046 0.333916 0.333917 Al\n0.998985 0.003780 0.999532 Al\n0.732021 0.058686 0.794349 P\n0.935107 0.611837 0.870842 P\n0.398741 0.726192 0.462086 P\n0.601427 0.277560 0.539357 P\n0.053848 0.393238 0.126180 P\n0.260606 0.945749 0.203809 P\n0.902703 0.250406 0.406035 H\n0.424352 0.083780 0.929182 H\n0.098584 0.754135 0.595366 H\n0.746881 0.417448 0.259783 H\n0.058612 0.340451 0.231686 O\n0.030568 0.154249 0.764512 O\n0.108992 0.467973 0.885673 O\n0.698220 0.814414 0.432598 O\n0.731555 0.002986 0.899962 O\n0.771231 0.131950 0.555880 O\n0.351583 0.491069 0.095591 O\n0.082393 0.786217 0.939201 O\n0.583500 0.881113 0.728551 O\n0.397690 0.670383 0.567785 O\n0.434910 0.801876 0.218635 O\n0.974747 0.836631 0.606235 O\n0.754173 0.455459 0.604706 O\n0.246143 0.549483 0.396115 O\n0.025766 0.167735 0.393613 O\n0.554415 0.199116 0.779048 O\n0.626475 0.500417 0.272569 O\n0.410425 0.119601 0.271920 O\n0.907037 0.215319 0.060367 O\n0.635383 0.520785 0.900532 O\n0.229505 0.872041 0.445743 O\n0.301675 0.167295 0.939679 O\n0.301518 0.192302 0.568314 O\n0.254989 0.006856 0.100846 O\n0.872426 0.531587 0.110985 O\n0.961733 0.851361 0.233826 O\n0.931831 0.671878 0.767278 O\n0.603020 0.331144 0.433533 O\n0.384850 0.492761 0.726602 F\n0.708069 0.827539 0.059686 F\n",
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],
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"formula_full": "Li6 Al6 P6 H4 O28 F2",
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"energy": -370.89361811,
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{
"id": "mp-773092",
"created_at": "2022-09-04T14:44:10.134147Z",
"structure_string": "Al4 Ni4 H64 N4 O24 F24\n1.0\n6.528508 0.000000 0.000000\n0.000000 12.673711 0.000000\n0.000000 1.043401 12.770912\nAl Ni H N O F\n4 4 64 4 24 24\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.464516 0.769062 0.693159 Ni\n0.035484 0.769062 0.193159 Ni\n0.964516 0.230938 0.806841 Ni\n0.535484 0.230938 0.306841 Ni\n0.408311 0.971206 0.630882 H\n0.648685 0.954843 0.623599 H\n0.091689 0.971206 0.130882 H\n0.851315 0.954843 0.123599 H\n0.217464 0.873030 0.806660 H\n0.097425 0.857904 0.698935 H\n0.630533 0.846415 0.860747 H\n0.282536 0.873030 0.306660 H\n0.402575 0.857904 0.198935 H\n0.869467 0.846415 0.360747 H\n0.302527 0.828886 0.506461 H\n0.197473 0.828886 0.006461 H\n0.827199 0.770803 0.610991 H\n0.539942 0.731245 0.895490 H\n0.672801 0.770803 0.110991 H\n0.960058 0.731245 0.395490 H\n0.996385 0.686067 0.940722 H\n0.232051 0.711460 0.533421 H\n0.020348 0.688411 0.811232 H\n0.503615 0.686067 0.440722 H\n0.267949 0.711460 0.033421 H\n0.479652 0.688411 0.311232 H\n0.751420 0.649275 0.608628 H\n0.840519 0.608827 0.872477 H\n0.748580 0.649275 0.108628 H\n0.093300 0.579326 0.889482 H\n0.450622 0.570888 0.778403 H\n0.659481 0.608827 0.372477 H\n0.276242 0.573581 0.689066 H\n0.406700 0.579326 0.389482 H\n0.049378 0.570888 0.278403 H\n0.223758 0.573581 0.189066 H\n0.776242 0.426419 0.810934 H\n0.950622 0.429112 0.721597 H\n0.593300 0.420674 0.610518 H\n0.723758 0.426419 0.310934 H\n0.340519 0.391173 0.627523 H\n0.549378 0.429112 0.221597 H\n0.906700 0.420674 0.110518 H\n0.251420 0.350725 0.891372 H\n0.159481 0.391173 0.127523 H\n0.248580 0.350725 0.391372 H\n0.520348 0.311589 0.688768 H\n0.732051 0.288540 0.966579 H\n0.496385 0.313933 0.559278 H\n0.979652 0.311589 0.188768 H\n0.767949 0.288540 0.466579 H\n0.003615 0.313933 0.059278 H\n0.039942 0.268755 0.604510 H\n0.327199 0.229197 0.889009 H\n0.460058 0.268755 0.104510 H\n0.172801 0.229197 0.389009 H\n0.802527 0.171114 0.993539 H\n0.697473 0.171114 0.493539 H\n0.130533 0.153585 0.639253 H\n0.597425 0.142096 0.801065 H\n0.717464 0.126970 0.693340 H\n0.369467 0.153585 0.139253 H\n0.902575 0.142096 0.301065 H\n0.782536 0.126970 0.193340 H\n0.148685 0.045157 0.876401 H\n0.908311 0.028794 0.869118 H\n0.351315 0.045157 0.376401 H\n0.591689 0.028794 0.369118 H\n0.985955 0.639981 0.877573 N\n0.514045 0.639981 0.377573 N\n0.485955 0.360019 0.622427 N\n0.014045 0.360019 0.122427 N\n0.524528 0.927535 0.659488 O\n0.975472 0.927535 0.159488 O\n0.185257 0.822359 0.754643 O\n0.314743 0.822359 0.254643 O\n0.604560 0.774701 0.837138 O\n0.349685 0.760245 0.541975 O\n0.895440 0.774701 0.337138 O\n0.150315 0.760245 0.041975 O\n0.744386 0.713564 0.647217 O\n0.755614 0.713564 0.147217 O\n0.361063 0.617289 0.732648 O\n0.138937 0.617289 0.232648 O\n0.861063 0.382711 0.767352 O\n0.638937 0.382711 0.267352 O\n0.244386 0.286436 0.852783 O\n0.255614 0.286436 0.352783 O\n0.849685 0.239755 0.958025 O\n0.104560 0.225299 0.662862 O\n0.650315 0.239755 0.458025 O\n0.395440 0.225299 0.162862 O\n0.685257 0.177641 0.745357 O\n0.814743 0.177641 0.245357 O\n0.024528 0.072465 0.840512 O\n0.475472 0.072465 0.340512 O\n0.696236 0.957269 0.910550 F\n0.298351 0.929136 0.931345 F\n0.803764 0.957269 0.410550 F\n0.201649 0.929136 0.431345 F\n0.955821 0.882456 0.589990 F\n0.544179 0.882456 0.089990 F\n0.444414 0.641597 0.987243 F\n0.055586 0.641597 0.487243 F\n0.619325 0.512291 0.867488 F\n0.752804 0.527735 0.558675 F\n0.252804 0.472265 0.941325 F\n0.119325 0.487709 0.632512 F\n0.880675 0.512291 0.367488 F\n0.747196 0.527735 0.058675 F\n0.247196 0.472265 0.441325 F\n0.380675 0.487709 0.132512 F\n0.944414 0.358403 0.512757 F\n0.555586 0.358403 0.012757 F\n0.455821 0.117544 0.910010 F\n0.044179 0.117544 0.410010 F\n0.798351 0.070864 0.568655 F\n0.196236 0.042731 0.589450 F\n0.701649 0.070864 0.068655 F\n0.303764 0.042731 0.089450 F\n",
"nsites": 124,
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"volume": 1056.6706693175827,
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"formula_full": "Al4 Ni4 H64 N4 O24 F24",
"formula_reduced": "AlNiH16N(OF)6",
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"energy": -661.1212009,
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"updated_at": "2021-11-28T01:36:28.155000Z",
"spacegroup": 14
},
{
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"volume_molar": 7.264932535782011,
"formula_full": "Na1 Sr3 Be3 B3 O9 F4",
"formula_reduced": "NaSr3Be3B3O9F4",
"formula_anonymous": "AB3C3D3E4F9",
"energy": -165.44475748,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -157.41375748,
"band_gap": 4.7554,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011835,
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"updated_at": "2021-11-28T01:36:34.771000Z",
"spacegroup": 160
},
{
"id": "mp-684810",
"created_at": "2022-09-04T14:44:07.263535Z",
"structure_string": "Ba1 Sm5 Al3 Si9 N20 O1\n1.0\n6.072953 0.000000 0.000000\n0.008926 9.562625 0.000000\n0.015408 4.702237 8.429942\nBa Sm Al Si N O\n1 5 3 9 20 1\ndirect\n0.000172 0.004796 0.997889 Ba\n0.498766 0.755553 0.996819 Sm\n0.496286 0.330934 0.330517 Sm\n0.501506 0.000309 0.245455 Sm\n0.506146 0.663899 0.672311 Sm\n0.498595 0.244543 0.758088 Sm\n0.986030 0.178220 0.283482 Al\n0.016041 0.718072 0.818736 Al\n0.015441 0.465781 0.716576 Al\n0.741160 0.392972 0.990249 Si\n0.983930 0.527503 0.186162 Si\n0.747640 0.613530 0.395029 Si\n0.984696 0.288682 0.523185 Si\n0.745490 0.990330 0.614804 Si\n0.254487 0.012311 0.604702 Si\n0.018242 0.809775 0.476821 Si\n0.250410 0.604173 0.384252 Si\n0.256959 0.380263 0.014403 Si\n0.997018 0.507701 0.008897 N\n0.498313 0.488069 0.002491 N\n0.785813 0.651506 0.200228 N\n0.244335 0.577398 0.219215 N\n0.771969 0.199137 0.140685 N\n0.263060 0.216846 0.200614 N\n0.905995 0.337016 0.332744 N\n0.244660 0.208185 0.570505 N\n0.001212 0.991948 0.492520 N\n0.786992 0.154823 0.643887 N\n0.500785 0.005552 0.511203 N\n0.208799 0.799522 0.346807 N\n0.756391 0.776656 0.426885 N\n0.225358 0.867744 0.799980 N\n0.498329 0.517008 0.480954 N\n0.738552 0.805488 0.780696 N\n0.104479 0.670287 0.662468 N\n0.997425 0.484984 0.506997 N\n0.737901 0.419952 0.800653 N\n0.223178 0.338610 0.861545 N\n0.507439 0.999920 0.000545 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
"Ba",
"Sm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Sm",
"density": 5.152262165094041,
"density_atomic": 0.07966415890888019,
"volume": 489.5551592355123,
"volume_molar": 7.559410458206331,
"formula_full": "Ba1 Sm5 Al3 Si9 N20 O1",
"formula_reduced": "BaSm5Al3Si9N20O",
"formula_anonymous": "ABC3D5E9F20",
"energy": -318.20604966,
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"band_gap": 2.759999999999999,
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"total_magnetization": 0.0011622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.179000Z",
"spacegroup": 1
}
]
}