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{
"count": 146323,
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"results": [
{
"id": "mp-1202945",
"created_at": "2022-09-04T14:40:37.518662Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 O40\n1.0\n0.010598 0.004138 7.162541\n10.361721 -0.054346 -1.689017\n-0.645461 12.322318 -0.209530\nK Na Ca Ti Si O\n4 2 4 2 14 40\ndirect\n0.929464 0.651367 0.994099 K\n0.380512 0.538437 0.755897 K\n0.365254 0.324241 0.197123 K\n0.841167 0.422720 0.445868 K\n0.501115 0.997386 0.989492 Na\n0.726818 0.965372 0.213203 Na\n0.025539 0.102536 0.692384 Ca\n0.522010 0.105473 0.681001 Ca\n0.203637 0.859880 0.510261 Ca\n0.706336 0.855982 0.521598 Ca\n0.018082 0.993815 0.000555 Ti\n0.210809 0.971352 0.204717 Ti\n0.542721 0.291507 0.911614 Si\n0.116386 0.297863 0.921099 Si\n0.984132 0.111741 0.409981 Si\n0.537555 0.108403 0.402577 Si\n0.242149 0.851765 0.794030 Si\n0.690077 0.855930 0.799702 Si\n0.113459 0.667188 0.284115 Si\n0.683427 0.671161 0.289064 Si\n0.310121 0.296757 0.515947 Si\n0.835318 0.261708 0.092600 Si\n0.397573 0.703548 0.111602 Si\n0.382322 0.583941 0.450951 Si\n0.916917 0.666294 0.686485 Si\n0.844343 0.378378 0.751096 Si\n0.829731 0.309694 0.220561 O\n0.108275 0.255907 0.446014 O\n0.479040 0.252577 0.438392 O\n0.352900 0.456264 0.524867 O\n0.058725 0.061629 0.294221 O\n0.703087 0.814203 0.340531 O\n0.385276 0.660449 0.981990 O\n0.824761 0.106056 0.076976 O\n0.030798 0.337468 0.039629 O\n0.651369 0.309296 0.032760 O\n0.583168 0.653135 0.165491 O\n0.205779 0.627014 0.167957 O\n0.884720 0.615860 0.272444 O\n0.554866 0.564044 0.365452 O\n0.184869 0.575764 0.376859 O\n0.768179 0.140390 0.387703 O\n0.037643 0.388811 0.829925 O\n0.056135 0.146336 0.887794 O\n0.345071 0.351257 0.931289 O\n0.169142 0.900985 0.910580 O\n0.787754 0.905131 0.917410 O\n0.745568 0.711425 0.761370 O\n0.233601 0.948054 0.696571 O\n0.737762 0.953755 0.702984 O\n0.808751 0.248617 0.674821 O\n0.302828 0.239111 0.633557 O\n0.927802 0.723676 0.568946 O\n0.421318 0.713755 0.527475 O\n0.489198 0.010944 0.499246 O\n0.116129 0.706912 0.759771 O\n0.459542 0.825682 0.814821 O\n0.875458 0.506671 0.677686 O\n0.443051 0.059264 0.284069 O\n0.989836 0.013426 0.506133 O\n0.514288 0.147426 0.861963 O\n0.995902 0.883622 0.114281 O\n0.233783 0.080105 0.089875 O\n0.667112 0.396568 0.832861 O\n0.175848 0.818775 0.316883 O\n0.407692 0.859195 0.127784 O\n",
"nsites": 66,
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"elements": [
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"Na",
"Ca",
"Ti",
"Si",
"O"
],
"chemical_system": "Ca-K-Na-O-Si-Ti",
"density": 2.7084183119269634,
"density_atomic": 0.07217064891782854,
"volume": 914.4991903169075,
"volume_molar": 8.344307346961282,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 O40",
"formula_reduced": "K2NaCa2TiSi7O20",
"formula_anonymous": "ABC2D2E7F20",
"energy": -512.4258713,
"energy_per_atom": -7.764028353030303,
"energy_above_hull": null,
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"energy_uncorrected": -484.9458713,
"band_gap": 0.328,
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"is_magnetic": true,
"total_magnetization": 1.9872315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.954000Z",
"spacegroup": 1
},
{
"id": "mp-572874",
"created_at": "2022-09-04T14:40:28.770267Z",
"structure_string": "Al2 H28 C8 N2 O2 F8\n1.0\n6.925546 0.000000 0.000000\n1.215211 9.165469 0.000000\n2.712681 2.805173 8.922313\nAl H C N O F\n2 28 8 2 2 8\ndirect\n0.633454 0.461579 0.379835 Al\n0.366546 0.538421 0.620165 Al\n0.468240 0.775070 0.985920 H\n0.296396 0.012154 0.401580 H\n0.680341 0.570099 0.793563 H\n0.597143 0.243103 0.173767 H\n0.929961 0.618354 0.776858 H\n0.282784 0.760622 0.269200 H\n0.188433 0.172393 0.034948 H\n0.007277 0.137352 0.213337 H\n0.099904 0.157192 0.429909 H\n0.703604 0.987846 0.598420 H\n0.319659 0.429901 0.206437 H\n0.355246 0.190298 0.414058 H\n0.450787 0.942919 0.830460 H\n0.900096 0.842808 0.570091 H\n0.531760 0.224930 0.014080 H\n0.811567 0.827607 0.965052 H\n0.992723 0.862648 0.786663 H\n0.402857 0.756897 0.826233 H\n0.717216 0.239378 0.730800 H\n0.254167 0.411740 0.046004 H\n0.070039 0.381646 0.223142 H\n0.549213 0.057081 0.169540 H\n0.788515 0.000571 0.815442 H\n0.394944 0.321275 0.795567 H\n0.745833 0.588260 0.953996 H\n0.644754 0.809702 0.585942 H\n0.211485 0.999429 0.184558 H\n0.605056 0.678725 0.204433 H\n0.742303 0.864874 0.623508 C\n0.834941 0.879167 0.843744 C\n0.770551 0.630642 0.831677 C\n0.257697 0.135126 0.376492 C\n0.509724 0.179990 0.135798 C\n0.165059 0.120833 0.156256 C\n0.490276 0.820010 0.864202 C\n0.229449 0.369358 0.168323 C\n0.290761 0.201956 0.209545 N\n0.709239 0.798044 0.790455 N\n0.323176 0.423306 0.798625 O\n0.676824 0.576694 0.201375 O\n0.141982 0.724673 0.280260 F\n0.858018 0.275327 0.719740 F\n0.734699 0.283747 0.400257 F\n0.538894 0.190607 0.750781 F\n0.265301 0.716253 0.599743 F\n0.461106 0.809393 0.249219 F\n0.364735 0.451616 0.478535 F\n0.635265 0.548384 0.521465 F\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Al",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O",
"density": 1.1442701550945642,
"density_atomic": 0.08828437336332862,
"volume": 566.3516440698768,
"volume_molar": 6.821298640492434,
"formula_full": "Al2 H28 C8 N2 O2 F8",
"formula_reduced": "AlH14C4NOF4",
"formula_anonymous": "ABCD4E4F14",
"energy": -265.92956715,
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"updated_at": "2021-11-28T01:35:03.380000Z",
"spacegroup": 2
},
{
"id": "mp-1177299",
"created_at": "2022-09-04T14:40:32.472945Z",
"structure_string": "Li4 Ti1 Fe2 Ni3 P6 O24\n1.0\n8.503460 -0.123252 -0.068396\n4.179100 7.519115 -0.068108\n4.194371 2.445263 7.101911\nLi Ti Fe Ni P O\n4 1 2 3 6 24\ndirect\n0.743124 0.151503 0.361629 Li\n0.296607 0.848859 0.640438 Li\n0.637825 0.297372 0.851486 Li\n0.851994 0.636917 0.301147 Li\n0.851310 0.844834 0.851411 Ti\n0.011915 0.000146 0.998878 Fe\n0.490008 0.503950 0.500762 Fe\n0.144146 0.148423 0.145216 Ni\n0.358733 0.354660 0.352418 Ni\n0.644301 0.648104 0.649764 Ni\n0.243542 0.547650 0.960935 P\n0.555115 0.962497 0.246601 P\n0.945389 0.243220 0.539848 P\n0.051800 0.743034 0.447994 P\n0.446298 0.044872 0.750825 P\n0.749280 0.444186 0.044902 P\n0.122170 0.277303 0.498145 O\n0.295618 0.529678 0.115514 O\n0.066536 0.905478 0.261320 O\n0.561948 0.109153 0.294268 O\n0.990843 0.811488 0.616032 O\n0.242335 0.586315 0.451264 O\n0.253686 0.080328 0.901842 O\n0.474006 0.224464 0.582815 O\n0.156931 0.407301 0.008740 O\n0.599112 0.440658 0.240814 O\n0.101551 0.759813 0.904899 O\n0.400394 0.033431 0.168713 O\n0.613509 0.975426 0.825853 O\n0.901148 0.248205 0.073128 O\n0.411618 0.548409 0.768149 O\n0.819578 0.610033 0.983703 O\n0.542756 0.774667 0.416646 O\n0.761661 0.897608 0.101899 O\n0.758269 0.418984 0.549389 O\n0.954568 0.175325 0.400624 O\n0.469739 0.891850 0.691320 O\n0.899183 0.100979 0.749972 O\n0.683785 0.473360 0.893766 O\n0.897667 0.676516 0.479930 O\n",
"nsites": 40,
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"elements": [
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"Fe",
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],
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"formula_full": "Li4 Ti1 Fe2 Ni3 P6 O24",
"formula_reduced": "Li4TiFe2Ni3(PO4)6",
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"updated_at": "2021-11-28T01:34:58.138000Z",
"spacegroup": 1
},
{
"id": "mp-770860",
"created_at": "2022-09-04T14:40:28.392549Z",
"structure_string": "Li4 Mn2 Fe3 P6 W1 O24\n1.0\n8.582733 0.000000 0.000000\n3.830721 7.742967 0.000000\n3.877333 2.450860 7.390013\nLi Mn Fe P W O\n4 2 3 6 1 24\ndirect\n0.254457 0.649578 0.847964 Li\n0.701852 0.355459 0.155419 Li\n0.355765 0.153565 0.707222 Li\n0.152755 0.701985 0.363703 Li\n0.978636 0.002436 0.990156 Mn\n0.513768 0.501507 0.495683 Mn\n0.651294 0.650277 0.645714 Fe\n0.850618 0.851224 0.849741 Fe\n0.346069 0.343413 0.347920 Fe\n0.949680 0.556944 0.252773 P\n0.554547 0.255743 0.946125 P\n0.253992 0.946344 0.556524 P\n0.752208 0.048271 0.454871 P\n0.444324 0.748601 0.051125 P\n0.056905 0.452734 0.753854 P\n0.145677 0.146588 0.149938 W\n0.528753 0.315368 0.100520 O\n0.320679 0.098468 0.528133 O\n0.099397 0.527565 0.323556 O\n0.948050 0.734015 0.088173 O\n0.002183 0.391618 0.187946 O\n0.761515 0.565659 0.397290 O\n0.736725 0.102100 0.922758 O\n0.546109 0.415948 0.767308 O\n0.827165 0.009977 0.599819 O\n0.399225 0.754554 0.572595 O\n0.902375 0.081355 0.253994 O\n0.602962 0.812664 0.001561 O\n0.389011 0.190437 0.994358 O\n0.103784 0.923204 0.745321 O\n0.601368 0.240776 0.431992 O\n0.188677 0.991140 0.397867 O\n0.431505 0.593153 0.240394 O\n0.248229 0.901882 0.091813 O\n0.244269 0.428017 0.597188 O\n0.042913 0.595295 0.821393 O\n0.082158 0.251582 0.902444 O\n0.891130 0.494135 0.704543 O\n0.691258 0.896054 0.481057 O\n0.448011 0.697367 0.902247 O\n",
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],
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"formula_full": "Li4 Mn2 Fe3 P6 W1 O24",
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{
"id": "mp-555728",
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"structure_string": "H24 C12 S4 N12 O8 F12\n1.0\n8.029269 0.000000 0.000000\n0.000000 8.995858 0.000000\n0.000000 0.000000 12.237402\nH C S N O F\n24 12 4 12 8 12\ndirect\n0.734266 0.883090 0.764079 H\n0.482792 0.095230 0.264507 H\n0.234266 0.116910 0.735921 H\n0.017208 0.095230 0.764507 H\n0.765734 0.616910 0.264079 H\n0.265734 0.383090 0.235921 H\n0.169321 0.016356 0.854405 H\n0.517208 0.904770 0.735493 H\n0.169321 0.483644 0.854405 H\n0.830679 0.516356 0.145595 H\n0.330679 0.483644 0.354405 H\n0.830679 0.983644 0.145595 H\n0.982792 0.595230 0.235493 H\n0.669321 0.983644 0.645595 H\n0.330679 0.016356 0.354405 H\n0.517208 0.595230 0.735493 H\n0.234266 0.383090 0.735921 H\n0.765734 0.883090 0.264079 H\n0.265734 0.116910 0.235921 H\n0.982792 0.904770 0.235493 H\n0.734266 0.616910 0.764079 H\n0.669321 0.516356 0.645595 H\n0.017208 0.404770 0.764507 H\n0.482792 0.404770 0.264507 H\n0.640910 0.889210 0.698747 C\n0.640910 0.610790 0.698747 C\n0.620001 0.250000 0.945291 C\n0.359090 0.110790 0.301253 C\n0.359090 0.389210 0.301253 C\n0.859090 0.610790 0.198747 C\n0.859090 0.889210 0.198747 C\n0.140910 0.389210 0.801253 C\n0.379999 0.750000 0.054709 C\n0.879999 0.250000 0.445291 C\n0.140910 0.110790 0.801253 C\n0.120001 0.750000 0.554709 C\n0.604699 0.750000 0.507338 S\n0.395301 0.250000 0.492662 S\n0.895301 0.750000 0.007338 S\n0.104699 0.250000 0.992662 S\n0.617907 0.250000 0.515033 N\n0.302958 0.750000 0.571542 N\n0.697042 0.250000 0.428458 N\n0.382093 0.750000 0.484967 N\n0.197042 0.750000 0.071542 N\n0.850445 0.750000 0.136000 N\n0.649555 0.750000 0.636000 N\n0.802958 0.250000 0.928458 N\n0.350445 0.250000 0.364000 N\n0.149555 0.250000 0.864000 N\n0.117907 0.750000 0.984967 N\n0.882093 0.250000 0.015033 N\n0.652261 0.610472 0.458834 O\n0.347739 0.110472 0.541166 O\n0.347739 0.389528 0.541166 O\n0.152261 0.110472 0.041166 O\n0.847739 0.610472 0.958834 O\n0.652261 0.889528 0.458834 O\n0.847739 0.889528 0.958834 O\n0.152261 0.389528 0.041166 O\n0.058659 0.872289 0.604723 F\n0.558659 0.127711 0.895277 F\n0.441341 0.627711 0.104723 F\n0.058659 0.627711 0.604723 F\n0.930855 0.250000 0.550365 F\n0.941341 0.127711 0.395277 F\n0.941341 0.372289 0.395277 F\n0.569145 0.250000 0.050365 F\n0.441341 0.872289 0.104723 F\n0.069145 0.750000 0.449635 F\n0.430855 0.750000 0.949635 F\n0.558659 0.372289 0.895277 F\n",
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"formula_full": "H24 C12 S4 N12 O8 F12",
"formula_reduced": "H6C3SN3O2F3",
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"energy": -422.2208682,
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"spacegroup": 62
},
{
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"id": "mp-42508",
"created_at": "2022-09-04T14:40:27.339324Z",
"structure_string": "Na8 Be2 Al2 Si8 Cl2 O24\n1.0\n6.314285 4.431097 0.000000\n-6.314285 4.431097 0.000000\n0.000000 0.018983 12.613328\nNa Be Al Si Cl O\n8 2 2 8 2 24\ndirect\n0.189017 0.707265 0.821567 Na\n0.136381 0.023583 0.489486 Na\n0.662650 0.178828 0.690520 Na\n0.707265 0.189017 0.321567 Na\n0.178828 0.662650 0.190520 Na\n0.482944 0.624584 0.496750 Na\n0.023583 0.136381 0.989486 Na\n0.624584 0.482944 0.996750 Na\n0.371185 0.124396 0.878826 Be\n0.124396 0.371185 0.378826 Be\n0.877484 0.631538 0.622333 Al\n0.631538 0.877484 0.122333 Al\n0.004904 0.008525 0.749249 Si\n0.615448 0.875748 0.870590 Si\n0.489425 0.496752 0.254830 Si\n0.125041 0.379258 0.624638 Si\n0.875748 0.615448 0.370590 Si\n0.496752 0.489425 0.754830 Si\n0.008525 0.004904 0.249249 Si\n0.379258 0.125041 0.124638 Si\n0.499336 0.999780 0.500255 Cl\n0.999780 0.499336 0.000255 Cl\n0.502679 0.696055 0.795472 O\n0.836205 0.950651 0.838000 O\n0.530185 0.034557 0.849088 O\n0.003976 0.210460 0.704703 O\n0.011846 0.187559 0.309740 O\n0.187559 0.011846 0.809740 O\n0.103935 0.311613 0.504296 O\n0.345580 0.446962 0.350784 O\n0.034557 0.530185 0.349088 O\n0.446962 0.345580 0.850784 O\n0.500484 0.691561 0.200479 O\n0.060628 0.554198 0.652575 O\n0.696055 0.502679 0.295472 O\n0.605118 0.798036 0.991215 O\n0.691561 0.500484 0.700479 O\n0.346366 0.441385 0.656297 O\n0.798036 0.605118 0.491215 O\n0.869075 0.956814 0.148306 O\n0.956814 0.869075 0.648306 O\n0.554198 0.060628 0.152575 O\n0.950651 0.836205 0.338000 O\n0.210460 0.003976 0.204703 O\n0.311613 0.103935 0.004296 O\n0.441385 0.346366 0.156297 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"Na",
"Be",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Be-Cl-Na-O-Si",
"density": 2.2008428698553226,
"density_atomic": 0.06517224917149123,
"volume": 705.8218886839051,
"volume_molar": 9.240345141616363,
"formula_full": "Na8 Be2 Al2 Si8 Cl2 O24",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
"energy": -327.59137351,
"energy_per_atom": -7.121551598043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.87537351,
"band_gap": 4.5074,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.061000Z",
"spacegroup": 9
}
]
}