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{
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"results": [
{
"id": "mp-707176",
"created_at": "2022-09-04T14:48:26.686160Z",
"structure_string": "Na2 Ca4 Al4 P4 H10 O22 F8\n1.0\n10.788991 0.000000 0.000000\n0.000000 5.530614 0.000000\n0.000000 2.569571 9.233817\nNa Ca Al P H O F\n2 4 4 4 10 22 8\ndirect\n0.250000 0.793013 0.686479 Na\n0.750000 0.206987 0.313521 Na\n0.915924 0.761603 0.143429 Ca\n0.415924 0.238397 0.856571 Ca\n0.084076 0.238397 0.856571 Ca\n0.584076 0.761603 0.143429 Ca\n0.094607 0.228463 0.258064 Al\n0.594607 0.771537 0.741936 Al\n0.905393 0.771537 0.741936 Al\n0.405393 0.228463 0.258064 Al\n0.250000 0.627607 0.043950 P\n0.750000 0.372393 0.956050 P\n0.250000 0.358330 0.508632 P\n0.750000 0.641670 0.491368 P\n0.250000 0.018545 0.152003 H\n0.750000 0.981455 0.847997 H\n0.518803 0.827246 0.436920 H\n0.018803 0.172754 0.563080 H\n0.481197 0.172754 0.563080 H\n0.981197 0.827246 0.436920 H\n0.378365 0.773876 0.391410 H\n0.878365 0.226124 0.608590 H\n0.621635 0.226124 0.608590 H\n0.121635 0.773876 0.391410 H\n0.250000 0.912718 0.972088 O\n0.750000 0.087282 0.027912 O\n0.250000 0.101583 0.231362 O\n0.750000 0.898417 0.768638 O\n0.250000 0.237882 0.674962 O\n0.750000 0.762118 0.325038 O\n0.250000 0.645877 0.470369 O\n0.750000 0.354123 0.529631 O\n0.250000 0.476009 0.928992 O\n0.750000 0.523991 0.071008 O\n0.457831 0.869791 0.354333 O\n0.957831 0.130209 0.645667 O\n0.542169 0.130209 0.645667 O\n0.042169 0.869791 0.354333 O\n0.366701 0.261067 0.444042 O\n0.866701 0.738933 0.555958 O\n0.633299 0.738933 0.555958 O\n0.133299 0.261067 0.444042 O\n0.367688 0.557265 0.143659 O\n0.867688 0.442735 0.856341 O\n0.632312 0.442735 0.856341 O\n0.132312 0.557265 0.143659 O\n0.466610 0.142278 0.096159 F\n0.966610 0.857722 0.903841 F\n0.533390 0.857722 0.903841 F\n0.033390 0.142278 0.096159 F\n0.442061 0.655581 0.716808 F\n0.942061 0.344419 0.283192 F\n0.557939 0.344419 0.283192 F\n0.057939 0.655581 0.716808 F\n",
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"elements": [
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"Ca",
"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-Na-O-P",
"density": 2.8696332797338187,
"density_atomic": 0.09800727564825865,
"volume": 550.9795027238822,
"volume_molar": 6.144585409774116,
"formula_full": "Na2 Ca4 Al4 P4 H10 O22 F8",
"formula_reduced": "NaCa2Al2P2H5O11F4",
"formula_anonymous": "AB2C2D2E4F5G11",
"energy": -357.41403927,
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"updated_at": "2021-11-28T01:39:22.988000Z",
"spacegroup": 11
},
{
"id": "mp-1195565",
"created_at": "2022-09-04T14:42:16.187126Z",
"structure_string": "V2 Cu1 H14 C2 N2 O4 F8\n1.0\n6.241693 0.102608 2.597284\n2.023560 6.688045 1.038848\n0.024116 0.069540 7.637555\nV Cu H C N O F\n2 1 14 2 2 4 8\ndirect\n0.545020 0.657394 0.303149 V\n0.454980 0.342606 0.696851 V\n0.000000 0.500000 0.500000 Cu\n0.032372 0.908152 0.293033 H\n0.967628 0.091848 0.706967 H\n0.865846 0.147159 0.343174 H\n0.134154 0.852841 0.656826 H\n0.759836 0.983357 0.303374 H\n0.240164 0.016643 0.696626 H\n0.840383 0.217528 0.039230 H\n0.159617 0.782472 0.960770 H\n0.126407 0.135542 0.022168 H\n0.873593 0.864458 0.977832 H\n0.752769 0.657686 0.827846 H\n0.247231 0.342314 0.172154 H\n0.690691 0.820095 0.671351 H\n0.309309 0.179905 0.328649 H\n0.976208 0.087564 0.058751 C\n0.023792 0.912436 0.941249 C\n0.905235 0.026296 0.262960 N\n0.094765 0.973704 0.737040 N\n0.642995 0.628051 0.071537 O\n0.357005 0.371949 0.928463 O\n0.815584 0.708420 0.693296 O\n0.184416 0.291580 0.306704 O\n0.220735 0.727045 0.363664 F\n0.779265 0.272955 0.636336 F\n0.163342 0.375019 0.667801 F\n0.836658 0.624981 0.332199 F\n0.564157 0.370134 0.385173 F\n0.435843 0.629866 0.614827 F\n0.498877 0.941519 0.326057 F\n0.501123 0.058481 0.673943 F\n",
"nsites": 33,
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"elements": [
"V",
"Cu",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-Cu-F-H-N-O-V",
"density": 2.346373691681125,
"density_atomic": 0.10418638414587557,
"volume": 316.74004497358663,
"volume_molar": 5.780161015635362,
"formula_full": "V2 Cu1 H14 C2 N2 O4 F8",
"formula_reduced": "V2CuH14C2N2(OF2)4",
"formula_anonymous": "AB2C2D2E4F8G14",
"energy": -188.65956577,
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"band_gap": 0.821,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:42.475000Z",
"spacegroup": 2
},
{
"id": "mp-1203976",
"created_at": "2022-09-04T14:42:50.615958Z",
"structure_string": "Cd2 Re4 H52 C12 S12 N24 O18\n1.0\n7.277366 7.917524 0.000000\n-7.277366 7.917524 0.000000\n0.000000 5.777380 13.988666\nCd Re H C S N O\n2 4 52 12 12 24 18\ndirect\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.001181 0.336727 0.640361 Re\n0.663273 0.998819 0.859639 Re\n0.998819 0.663273 0.359639 Re\n0.336727 0.001181 0.140361 Re\n0.817441 0.990104 0.099140 H\n0.009896 0.182559 0.400860 H\n0.182559 0.009896 0.900860 H\n0.990104 0.817441 0.599140 H\n0.845882 0.030167 0.196677 H\n0.969833 0.154118 0.303323 H\n0.154118 0.969833 0.803323 H\n0.030167 0.845882 0.696677 H\n0.885566 0.122270 0.947095 H\n0.877730 0.114434 0.552905 H\n0.114434 0.877730 0.052905 H\n0.122270 0.885566 0.447095 H\n0.982500 0.256053 0.925012 H\n0.743947 0.017500 0.574988 H\n0.017500 0.743947 0.074988 H\n0.256053 0.982500 0.425012 H\n0.412535 0.715367 0.851045 H\n0.284633 0.587465 0.648955 H\n0.587465 0.284633 0.148955 H\n0.715367 0.412535 0.351045 H\n0.280463 0.617556 0.868689 H\n0.382444 0.719537 0.631311 H\n0.719537 0.382444 0.131311 H\n0.617556 0.280463 0.368689 H\n0.483151 0.717538 0.983060 H\n0.282462 0.516850 0.516940 H\n0.516850 0.282462 0.016940 H\n0.717538 0.483150 0.483060 H\n0.401158 0.625137 0.098587 H\n0.374863 0.598842 0.401413 H\n0.598842 0.374863 0.901413 H\n0.625137 0.401158 0.598587 H\n0.376695 0.203214 0.773496 H\n0.796786 0.623305 0.726504 H\n0.623305 0.796786 0.226504 H\n0.203214 0.376695 0.273496 H\n0.277557 0.301769 0.708163 H\n0.698231 0.722443 0.791837 H\n0.722443 0.698231 0.291837 H\n0.301769 0.277557 0.208163 H\n0.359931 0.210200 0.926330 H\n0.789800 0.640069 0.573670 H\n0.640069 0.789800 0.073670 H\n0.210200 0.359931 0.426330 H\n0.265747 0.331260 0.972471 H\n0.668740 0.734253 0.527529 H\n0.734253 0.668740 0.027529 H\n0.331260 0.265747 0.472471 H\n0.287479 0.604931 0.275265 H\n0.395069 0.712521 0.224735 H\n0.712521 0.395069 0.724735 H\n0.604931 0.287479 0.775265 H\n0.924337 0.153871 0.065139 C\n0.846129 0.075663 0.434861 C\n0.075663 0.846129 0.934861 C\n0.153871 0.924337 0.565139 C\n0.329001 0.610261 0.990716 C\n0.389739 0.670999 0.509284 C\n0.670999 0.389739 0.009284 C\n0.610261 0.329001 0.490716 C\n0.257424 0.328968 0.839741 C\n0.671032 0.742576 0.660259 C\n0.742576 0.671032 0.160259 C\n0.328968 0.257424 0.339741 C\n0.992612 0.251740 0.110724 S\n0.748260 0.007388 0.389276 S\n0.007388 0.748260 0.889276 S\n0.251740 0.992612 0.610724 S\n0.210022 0.502523 0.066190 S\n0.497477 0.789978 0.433810 S\n0.789978 0.497477 0.933810 S\n0.502523 0.210022 0.566190 S\n0.151460 0.457074 0.824228 S\n0.542926 0.848540 0.675772 S\n0.848540 0.542926 0.175772 S\n0.457074 0.151460 0.324228 S\n0.857128 0.049704 0.125160 N\n0.950296 0.142872 0.374840 N\n0.142872 0.950296 0.874840 N\n0.049704 0.857128 0.625161 N\n0.937365 0.174619 0.971733 N\n0.825381 0.062635 0.528267 N\n0.062635 0.825381 0.028267 N\n0.174619 0.937365 0.471733 N\n0.341799 0.652019 0.896634 N\n0.347981 0.658201 0.603366 N\n0.658201 0.347981 0.103366 N\n0.652019 0.341799 0.396634 N\n0.412630 0.651825 0.026585 N\n0.348175 0.587370 0.473415 N\n0.587370 0.348175 0.973415 N\n0.651825 0.412630 0.526585 N\n0.301194 0.267082 0.771151 N\n0.732918 0.698806 0.728849 N\n0.698806 0.732918 0.228849 N\n0.267082 0.301194 0.271151 N\n0.298080 0.287311 0.918543 N\n0.712689 0.701920 0.581457 N\n0.701920 0.712689 0.081457 N\n0.287311 0.298080 0.418543 N\n0.162653 0.391981 0.601761 O\n0.608019 0.837347 0.898239 O\n0.837347 0.608019 0.398239 O\n0.391981 0.162653 0.101761 O\n0.974825 0.225936 0.752446 O\n0.774064 0.025175 0.747554 O\n0.025175 0.774064 0.247554 O\n0.225936 0.974825 0.252446 O\n0.975350 0.261269 0.558349 O\n0.738731 0.024650 0.941651 O\n0.024650 0.738731 0.441651 O\n0.261269 0.975350 0.058349 O\n0.889863 0.466711 0.648510 O\n0.533289 0.110137 0.851490 O\n0.110137 0.533289 0.351490 O\n0.466711 0.889863 0.148510 O\n0.381435 0.618565 0.250000 O\n0.618565 0.381435 0.750000 O\n",
"nsites": 124,
"nelements": 7,
"elements": [
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"Re",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 2.240591439151732,
"density_atomic": 0.07692221523269825,
"volume": 1612.0180577858584,
"volume_molar": 7.828870686813108,
"formula_full": "Cd2 Re4 H52 C12 S12 N24 O18",
"formula_reduced": "CdRe2H26C6S6(N4O3)3",
"formula_anonymous": "AB2C6D6E9F12G26",
"energy": -769.28096687,
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"updated_at": "2021-11-28T01:35:53.092000Z",
"spacegroup": 15
},
{
"id": "mp-1210262",
"created_at": "2022-09-04T14:43:04.165872Z",
"structure_string": "Na4 Ca4 Be4 Al1 Si7 O24 F4\n1.0\n-5.316195 5.316195 5.013111\n5.316195 -5.316195 5.013111\n5.316195 5.316195 -5.013111\nNa Ca Be Al Si O F\n4 4 4 1 7 24 4\ndirect\n0.662272 0.509885 0.674069 Na\n0.835816 0.988202 0.325931 Na\n0.490115 0.164184 0.152386 Na\n0.011798 0.337728 0.847614 Na\n0.335225 0.499794 0.346260 Ca\n0.153534 0.988965 0.653740 Ca\n0.500206 0.846466 0.835431 Ca\n0.011035 0.664775 0.164569 Ca\n0.722552 0.864603 0.644025 Be\n0.220578 0.078527 0.355975 Be\n0.135397 0.779422 0.857949 Be\n0.921473 0.277448 0.142051 Be\n0.500000 0.500000 0.000000 Al\n0.494227 0.994227 0.500000 Si\n0.005773 0.505773 0.500000 Si\n0.727934 0.586800 0.366567 Si\n0.220232 0.361366 0.633433 Si\n0.413200 0.779768 0.141134 Si\n0.638634 0.272066 0.858866 Si\n0.000000 0.000000 0.000000 Si\n0.380228 0.531470 0.641563 O\n0.889907 0.738665 0.358437 O\n0.468530 0.110093 0.848758 O\n0.261335 0.619772 0.151242 O\n0.531591 0.449660 0.177672 O\n0.271988 0.353919 0.822328 O\n0.550340 0.728012 0.081931 O\n0.646081 0.468409 0.918069 O\n0.529640 0.865626 0.582977 O\n0.282649 0.946663 0.417023 O\n0.134374 0.717351 0.664014 O\n0.053337 0.470360 0.335986 O\n0.784285 0.878973 0.842900 O\n0.036073 0.941385 0.157100 O\n0.121027 0.963927 0.905312 O\n0.058615 0.215715 0.094688 O\n0.667089 0.665791 0.509275 O\n0.156516 0.157814 0.490725 O\n0.334209 0.843484 0.001298 O\n0.842186 0.332911 0.998702 O\n0.787859 0.447330 0.417442 O\n0.029888 0.370417 0.582558 O\n0.552670 0.970112 0.340529 O\n0.629583 0.212141 0.659471 O\n0.376941 0.238172 0.355190 F\n0.882983 0.021752 0.644810 F\n0.761828 0.117017 0.138769 F\n0.978248 0.623059 0.861231 F\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "Al-Be-Ca-F-Na-O-Si",
"density": 2.847686677185794,
"density_atomic": 0.08469779807074428,
"volume": 566.7207541795567,
"volume_molar": 7.110150319338852,
"formula_full": "Na4 Ca4 Be4 Al1 Si7 O24 F4",
"formula_reduced": "Na4Ca4Be4AlSi7(O6F)4",
"formula_anonymous": "AB4C4D4E4F7G24",
"energy": -352.10237066,
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"updated_at": "2021-11-28T01:36:05.986000Z",
"spacegroup": 82
},
{
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{
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},
{
"id": "mp-1221508",
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"structure_string": "Na11 Ti1 Nb2 Si4 P2 O25 F1\n1.0\n5.577531 0.000000 0.000000\n-0.084057 7.246890 0.000000\n-1.327053 -0.688198 14.591975\nNa Ti Nb Si P O F\n11 1 2 4 2 25 1\ndirect\n0.492428 0.738090 0.501675 Na\n0.500048 0.260774 0.496244 Na\n0.757342 0.763512 0.921039 Na\n0.242695 0.236466 0.078912 Na\n0.815689 0.518466 0.100683 Na\n0.184389 0.481478 0.899192 Na\n0.290740 0.510614 0.265686 Na\n0.708892 0.489356 0.734717 Na\n0.803534 0.992797 0.132770 Na\n0.196619 0.007224 0.867138 Na\n0.000369 0.000151 0.499880 Na\n0.973834 0.500097 0.507505 Ti\n0.299940 0.991653 0.283607 Nb\n0.700572 0.008386 0.715993 Nb\n0.801328 0.704468 0.315886 Si\n0.200174 0.295429 0.683717 Si\n0.183874 0.719047 0.696240 Si\n0.817577 0.281217 0.303776 Si\n0.312760 0.755341 0.066395 P\n0.687441 0.244560 0.933576 P\n0.587204 0.755879 0.056058 O\n0.412935 0.244047 0.943874 O\n0.841345 0.698292 0.426144 O\n0.164488 0.302040 0.573210 O\n0.170266 0.773465 0.971026 O\n0.829746 0.226515 0.028914 O\n0.257018 0.930748 0.129605 O\n0.743548 0.069291 0.870316 O\n0.539511 0.787940 0.282094 O\n0.461133 0.211655 0.718236 O\n0.949781 0.802598 0.745238 O\n0.050952 0.197413 0.254369 O\n0.234233 0.573618 0.109158 O\n0.765901 0.426441 0.890839 O\n0.796680 0.494016 0.264782 O\n0.204318 0.505946 0.735010 O\n0.684315 0.983484 0.592918 O\n0.315574 0.016108 0.406749 O\n0.433090 0.825131 0.741386 O\n0.567827 0.175087 0.258810 O\n0.015667 0.814254 0.271851 O\n0.984624 0.186187 0.727419 O\n0.161446 0.708775 0.585010 O\n0.842172 0.291786 0.414845 O\n0.738549 0.497536 0.575876 O\n0.277434 0.502626 0.421630 F\n",
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}