HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=11511",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=11509",
"results": [
{
"id": "mp-1100939",
"created_at": "2022-09-04T14:39:22.056589Z",
"structure_string": "V18 Ni9 O54\n1.0\n4.877562 -0.103940 -0.019498\n-0.463797 7.035907 -1.678557\n0.054335 0.644502 26.549364\nV Ni O\n18 9 54\ndirect\n0.114400 0.579904 0.921105 V\n0.114619 0.579560 0.587149 V\n0.409855 0.662092 0.258402 V\n0.449418 0.714226 0.702417 V\n0.449783 0.713834 0.822504 V\n0.441009 0.712834 0.369588 V\n0.448989 0.713660 0.488301 V\n0.451176 0.716365 0.036570 V\n0.438611 0.709558 0.153813 V\n0.551131 0.285846 0.844214 V\n0.554458 0.287648 0.964563 V\n0.553968 0.288116 0.510677 V\n0.550921 0.285058 0.630421 V\n0.553941 0.288272 0.182330 V\n0.551759 0.289134 0.294863 V\n0.886471 0.420348 0.745772 V\n0.893477 0.418948 0.411897 V\n0.892719 0.422332 0.079960 V\n0.000868 0.999901 0.666534 Ni\n0.003735 0.000276 0.331660 Ni\n0.002625 0.001287 0.000289 Ni\n0.006188 0.011557 0.889130 Ni\n0.005069 0.010553 0.555561 Ni\n0.005493 0.004085 0.223653 Ni\n0.995373 0.988433 0.777575 Ni\n0.996691 0.992799 0.444359 Ni\n0.004858 0.002812 0.112385 Ni\n0.105685 0.820662 0.933829 O\n0.106010 0.820223 0.600218 O\n0.165751 0.830312 0.268120 O\n0.167653 0.847886 0.713122 O\n0.170902 0.854405 0.379845 O\n0.170277 0.850791 0.047338 O\n0.165805 0.846304 0.827110 O\n0.164271 0.845777 0.493366 O\n0.167288 0.848783 0.159737 O\n0.214935 0.531333 0.751835 O\n0.225485 0.535904 0.417323 O\n0.228158 0.536099 0.087428 O\n0.291772 0.521168 0.861635 O\n0.292119 0.521298 0.527488 O\n0.287408 0.533483 0.193964 O\n0.294513 0.525730 0.974673 O\n0.294314 0.524303 0.640521 O\n0.292253 0.536375 0.309952 O\n0.349629 0.165570 0.997640 O\n0.347627 0.163765 0.663867 O\n0.349436 0.166314 0.796476 O\n0.341609 0.179175 0.331076 O\n0.351002 0.167327 0.463162 O\n0.345143 0.181040 0.132706 O\n0.368838 0.207877 0.900097 O\n0.368291 0.208111 0.566360 O\n0.359027 0.184338 0.232412 O\n0.633542 0.792708 0.766936 O\n0.631537 0.797422 0.432393 O\n0.633683 0.796180 0.101597 O\n0.652096 0.833482 0.870314 O\n0.650059 0.832536 0.536352 O\n0.653876 0.835852 0.669240 O\n0.632570 0.809610 0.210908 O\n0.637509 0.815188 0.325419 O\n0.655201 0.837096 0.003057 O\n0.706234 0.475990 0.692699 O\n0.718466 0.478471 0.360636 O\n0.710661 0.478659 0.026745 O\n0.707717 0.478717 0.805308 O\n0.712322 0.479752 0.471281 O\n0.720403 0.479310 0.138044 O\n0.785443 0.469522 0.915077 O\n0.785377 0.469738 0.581438 O\n0.676920 0.473890 0.248604 O\n0.835470 0.153882 0.839653 O\n0.836465 0.154511 0.506600 O\n0.832185 0.149943 0.175384 O\n0.835182 0.153265 0.953608 O\n0.833629 0.152144 0.620127 O\n0.831525 0.152264 0.286159 O\n0.895360 0.179644 0.732947 O\n0.894038 0.176366 0.398877 O\n0.898021 0.180967 0.066201 O\n",
"nsites": 81,
"nelements": 3,
"elements": [
"V",
"Ni",
"O"
],
"chemical_system": "Ni-O-V",
"density": 4.189994427378709,
"density_atomic": 0.08851079541794402,
"volume": 915.1426062495724,
"volume_molar": 6.80384887692368,
"formula_full": "V18 Ni9 O54",
"formula_reduced": "V2NiO6",
"formula_anonymous": "AB2C6",
"energy": -649.75522303,
"energy_per_atom": -8.021669420123457,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.18822303,
"band_gap": 1.6162999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.998465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.737000Z",
"spacegroup": 1
},
{
"id": "mp-674509",
"created_at": "2022-09-04T14:42:15.598118Z",
"structure_string": "W43 N38\n1.0\n2.804259 -0.027845 7.434025\n1.329968 2.468973 7.434025\n-0.199087 -0.117554 151.286325\nW N\n43 38\ndirect\n0.009625 0.009625 0.000027 W\n0.001850 0.001850 0.052391 W\n0.118665 0.118665 0.059004 W\n0.036383 0.036383 0.102739 W\n0.878711 0.878711 0.046328 W\n0.996952 0.996952 0.159442 W\n0.867799 0.867799 0.100290 W\n0.009723 0.009723 0.210437 W\n0.877948 0.877948 0.152037 W\n0.874630 0.874630 0.204905 W\n0.008414 0.008414 0.315861 W\n0.008159 0.008159 0.263536 W\n0.874473 0.874473 0.257434 W\n0.876021 0.876021 0.309896 W\n0.012772 0.012772 0.420769 W\n0.011908 0.011908 0.368259 W\n0.875691 0.875691 0.362557 W\n0.875708 0.875708 0.415189 W\n0.012468 0.012468 0.473435 W\n0.874563 0.874563 0.467963 W\n0.014152 0.014152 0.525867 W\n0.872716 0.872716 0.520856 W\n0.994445 0.994445 0.633015 W\n0.011982 0.011982 0.579008 W\n0.872329 0.872329 0.573599 W\n0.111941 0.111941 0.691165 W\n0.875831 0.875831 0.625557 W\n0.875746 0.875746 0.678015 W\n0.002120 0.002120 0.789259 W\n0.011791 0.011791 0.736671 W\n0.000332 0.000332 0.684023 W\n0.115505 0.115505 0.796196 W\n0.867708 0.867708 0.731630 W\n0.017790 0.017790 0.841345 W\n0.876184 0.876184 0.783407 W\n0.125025 0.125025 0.900451 W\n0.872331 0.872331 0.836411 W\n-0.000270 -0.000270 0.894773 W\n0.113152 0.113152 0.954222 W\n0.884589 0.884589 0.887887 W\n0.005815 0.005815 0.946631 W\n0.876232 0.876232 0.941270 W\n0.866331 0.866331 0.995141 W\n0.281442 0.281442 0.013307 N\n0.270279 0.270279 0.066994 N\n0.724647 0.724647 0.038400 N\n0.277347 0.277347 0.118991 N\n0.745750 0.745750 0.089154 N\n0.272867 0.272867 0.172187 N\n0.729503 0.729503 0.141805 N\n0.270213 0.270213 0.224905 N\n0.721847 0.721847 0.196166 N\n0.272492 0.272492 0.277288 N\n0.717647 0.717647 0.248956 N\n0.272566 0.272566 0.329901 N\n0.719636 0.719636 0.301482 N\n0.272677 0.272677 0.382502 N\n0.718687 0.718687 0.354186 N\n0.271659 0.271659 0.435237 N\n0.720240 0.720240 0.406672 N\n0.271059 0.271059 0.487970 N\n0.720386 0.720386 0.459236 N\n0.270767 0.270767 0.540706 N\n0.719427 0.719427 0.511972 N\n0.268902 0.268902 0.593570 N\n0.717421 0.717421 0.564822 N\n0.278158 0.278158 0.645001 N\n0.714091 0.714091 0.617526 N\n0.268633 0.268633 0.698631 N\n0.712097 0.712097 0.671285 N\n0.281402 0.281402 0.750054 N\n0.733814 0.733814 0.721583 N\n0.269069 0.269069 0.803993 N\n0.719909 0.719909 0.775720 N\n0.281550 0.281550 0.855585 N\n0.738106 0.738106 0.826497 N\n0.277235 0.277235 0.908368 N\n0.722788 0.722788 0.880731 N\n0.269115 0.269115 0.961920 N\n0.722809 0.722809 0.933628 N\n0.737525 0.737525 0.984167 N\n",
"nsites": 81,
"nelements": 2,
"elements": [
"W",
"N"
],
"chemical_system": "N-W",
"density": 13.242044253805792,
"density_atomic": 0.07655677409895022,
"volume": 1058.0383114798813,
"volume_molar": 7.866241532351319,
"formula_full": "W43 N38",
"formula_reduced": "W43N38",
"formula_anonymous": "A38B43",
"energy": -876.05318482,
"energy_per_atom": -10.815471417530864,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.33518482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0187229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.108000Z",
"spacegroup": 8
},
{
"id": "mp-567204",
"created_at": "2022-09-04T14:39:43.862296Z",
"structure_string": "Ho8 Mg12 Zn61\n1.0\n-7.042374 7.042374 7.042374\n7.042374 -7.042374 7.042374\n7.042374 7.042374 -7.042374\nHo Mg Zn\n8 12 61\ndirect\n0.000000 0.000000 0.626684 Ho\n0.000000 0.373316 0.000000 Ho\n0.000000 0.000000 0.373316 Ho\n0.000000 0.626684 0.000000 Ho\n0.373316 0.373316 0.373316 Ho\n0.626684 0.626684 0.626684 Ho\n0.373316 0.000000 0.000000 Ho\n0.626684 0.000000 0.000000 Ho\n0.116704 0.318920 0.435624 Mg\n0.318920 0.202216 0.883296 Mg\n0.564376 0.883296 0.681080 Mg\n0.116704 0.681080 0.797784 Mg\n0.318920 0.435624 0.116704 Mg\n0.883296 0.681080 0.564376 Mg\n0.435624 0.116704 0.318920 Mg\n0.681080 0.564376 0.883296 Mg\n0.797784 0.116704 0.681080 Mg\n0.681080 0.797784 0.116704 Mg\n0.202216 0.883296 0.318920 Mg\n0.883296 0.318920 0.202216 Mg\n0.154336 0.099273 0.253608 Zn\n0.825799 0.140707 0.314907 Zn\n0.223931 0.565963 0.975897 Zn\n0.489108 0.314907 0.174201 Zn\n0.751966 0.975897 0.409934 Zn\n0.434037 0.024103 0.776069 Zn\n0.342033 0.590066 0.565963 Zn\n0.223931 0.248034 0.657967 Zn\n0.590066 0.248034 0.024103 Zn\n0.055063 0.154336 0.900727 Zn\n0.248034 0.024103 0.590066 Zn\n0.590120 0.500000 0.090120 Zn\n0.845664 0.099273 0.944937 Zn\n0.024103 0.776069 0.434037 Zn\n0.975897 0.223931 0.565963 Zn\n0.685093 0.825799 0.510892 Zn\n0.409934 0.434037 0.657967 Zn\n0.565963 0.342033 0.590066 Zn\n0.944937 0.845664 0.099273 Zn\n0.409934 0.751966 0.975897 Zn\n0.657967 0.223931 0.248034 Zn\n0.282699 0.782699 0.500000 Zn\n0.782699 0.500000 0.282699 Zn\n0.314907 0.174201 0.489108 Zn\n0.253608 0.154336 0.099273 Zn\n0.717301 0.217301 0.500000 Zn\n0.099273 0.253608 0.154336 Zn\n0.657967 0.409934 0.434037 Zn\n0.746392 0.845664 0.900727 Zn\n0.825799 0.510892 0.685093 Zn\n0.909880 0.409880 0.500000 Zn\n0.776069 0.434037 0.024103 Zn\n0.314907 0.825799 0.140707 Zn\n0.140707 0.314907 0.825799 Zn\n0.500000 0.717301 0.217301 Zn\n0.685093 0.174201 0.859293 Zn\n0.154336 0.900727 0.055063 Zn\n0.975897 0.409934 0.751966 Zn\n0.174201 0.859293 0.685093 Zn\n0.024103 0.590066 0.248034 Zn\n0.845664 0.900727 0.746392 Zn\n0.565963 0.975897 0.223931 Zn\n0.000000 0.000000 0.000000 Zn\n0.859293 0.685093 0.174201 Zn\n0.409880 0.500000 0.909880 Zn\n0.500000 0.909880 0.409880 Zn\n0.174201 0.489108 0.314907 Zn\n0.099273 0.944937 0.845664 Zn\n0.900727 0.746392 0.845664 Zn\n0.590066 0.565963 0.342033 Zn\n0.248034 0.657967 0.223931 Zn\n0.510892 0.685093 0.825799 Zn\n0.342033 0.776069 0.751966 Zn\n0.434037 0.657967 0.409934 Zn\n0.090120 0.590120 0.500000 Zn\n0.776069 0.751966 0.342033 Zn\n0.751966 0.342033 0.776069 Zn\n0.217301 0.500000 0.717301 Zn\n0.900727 0.055063 0.154336 Zn\n0.500000 0.282699 0.782699 Zn\n0.500000 0.090120 0.590120 Zn\n",
"nsites": 81,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"Zn"
],
"chemical_system": "Ho-Mg-Zn",
"density": 6.6573504656070845,
"density_atomic": 0.057978606255104106,
"volume": 1397.0670430331227,
"volume_molar": 10.386832573212892,
"formula_full": "Ho8 Mg12 Zn61",
"formula_reduced": "Ho8Mg12Zn61",
"formula_anonymous": "A8B12C61",
"energy": -146.1453236,
"energy_per_atom": -1.8042632543209878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.1453236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2019606,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.083000Z",
"spacegroup": 204
},
{
"id": "mp-530411",
"created_at": "2022-09-04T14:39:58.067673Z",
"structure_string": "Cu12 Sn21 S48\n1.0\n3.716279 12.428505 0.000000\n-3.716279 12.428505 0.000000\n0.000000 9.101191 19.030465\nCu Sn S\n12 21 48\ndirect\n0.000494 0.000494 0.998781 Cu\n0.749206 0.749206 0.937156 Cu\n0.598896 0.598896 0.899842 Cu\n0.667014 0.667014 0.666798 Cu\n0.415729 0.415729 0.604017 Cu\n0.265668 0.265668 0.566239 Cu\n0.332313 0.332313 0.334324 Cu\n0.054457 0.054457 0.763509 Cu\n0.082355 0.082355 0.270602 Cu\n0.944612 0.944612 0.236314 Cu\n0.721149 0.721149 0.430259 Cu\n0.387952 0.387952 0.097127 Cu\n0.666686 0.168875 0.916740 Sn\n0.500755 0.500755 0.750797 Sn\n0.168875 0.666686 0.916740 Sn\n0.336578 0.336578 0.834148 Sn\n0.503054 0.993858 0.748449 Sn\n0.163619 0.163619 0.918196 Sn\n0.993858 0.503054 0.748449 Sn\n0.167490 0.167490 0.417287 Sn\n0.333380 0.835681 0.583274 Sn\n0.835681 0.333380 0.583274 Sn\n0.003348 0.003348 0.500736 Sn\n0.170505 0.660067 0.415514 Sn\n0.830209 0.830209 0.584829 Sn\n0.660067 0.170505 0.415514 Sn\n0.833772 0.833772 0.084455 Sn\n0.999334 0.502806 0.249764 Sn\n0.502806 0.999334 0.249764 Sn\n0.669975 0.669975 0.167606 Sn\n0.836395 0.327963 0.081547 Sn\n0.497444 0.497444 0.251824 Sn\n0.327963 0.836395 0.081547 Sn\n0.833879 0.833879 0.958516 S\n0.667867 0.667867 0.786535 S\n0.842044 0.319145 0.960622 S\n0.319145 0.842044 0.960622 S\n0.500542 0.500542 0.875121 S\n0.500581 0.500581 0.625157 S\n0.660899 0.173507 0.793393 S\n0.336019 0.336019 0.955865 S\n0.173507 0.660899 0.793393 S\n0.493437 0.007434 0.873299 S\n0.331403 0.331403 0.711399 S\n0.007434 0.493437 0.873299 S\n0.334509 0.334509 0.452659 S\n0.508483 0.986502 0.627107 S\n0.169077 0.169077 0.792319 S\n0.986502 0.508483 0.627107 S\n0.345327 0.822073 0.705440 S\n0.167227 0.167227 0.541776 S\n0.822073 0.345327 0.705440 S\n0.996433 0.996433 0.879680 S\n0.167199 0.167199 0.291762 S\n0.327755 0.840147 0.460050 S\n0.840147 0.327755 0.460050 S\n0.002671 0.002671 0.622472 S\n0.159946 0.674146 0.540259 S\n0.998145 0.998145 0.378247 S\n0.674146 0.159946 0.540259 S\n0.830772 0.830772 0.707652 S\n0.002230 0.002230 0.120851 S\n0.175770 0.655281 0.293965 S\n0.835975 0.835975 0.458851 S\n0.655281 0.175770 0.293965 S\n0.011874 0.488877 0.371996 S\n0.832682 0.832682 0.208148 S\n0.488877 0.011874 0.371996 S\n0.663145 0.663145 0.546488 S\n0.994582 0.506106 0.126495 S\n0.506106 0.994582 0.126495 S\n0.668937 0.668937 0.289372 S\n0.826983 0.341159 0.206570 S\n0.664942 0.664942 0.044542 S\n0.341159 0.826983 0.206570 S\n0.497767 0.497767 0.374934 S\n0.502593 0.502593 0.125841 S\n0.679067 0.154972 0.038911 S\n0.154972 0.679067 0.038911 S\n0.329729 0.329729 0.213545 S\n0.164549 0.164549 0.040638 S\n",
"nsites": 81,
"nelements": 3,
"elements": [
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-S-Sn",
"density": 4.5289054041145755,
"density_atomic": 0.04607638733011464,
"volume": 1757.9503232246673,
"volume_molar": 13.06990653771166,
"formula_full": "Cu12 Sn21 S48",
"formula_reduced": "Cu4Sn7S16",
"formula_anonymous": "A4B7C16",
"energy": -383.30724415,
"energy_per_atom": -4.7321881993827155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.1632441500001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5753847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.593000Z",
"spacegroup": 8
},
{
"id": "mp-1250398",
"created_at": "2022-09-04T14:40:13.806138Z",
"structure_string": "Cs6 Ca3 Al12 Si12 O48\n1.0\n12.497408 0.073823 -0.016035\n0.075103 12.363035 -0.057318\n-0.014196 -0.056799 12.273120\nCs Ca Al Si O\n6 3 12 12 48\ndirect\n0.021137 0.518461 0.509046 Cs\n0.458412 0.449061 0.087450 Cs\n0.531048 0.022157 0.486411 Cs\n0.294819 0.738458 0.261937 Cs\n0.607253 0.588460 0.840497 Cs\n0.896435 0.100214 0.101058 Cs\n0.779235 0.189171 0.809833 Ca\n0.774313 0.810529 0.197299 Ca\n0.832705 0.837984 0.814476 Ca\n0.013934 0.813523 0.369205 Al\n0.005367 0.632090 0.818407 Al\n0.187776 0.372116 0.995675 Al\n0.372208 0.816409 0.987532 Al\n0.623102 0.016008 0.189163 Al\n0.629479 0.187013 0.009240 Al\n0.629515 0.985563 0.815328 Al\n0.622855 0.811450 0.998773 Al\n0.823613 0.990447 0.370146 Al\n0.841723 0.011169 0.630924 Al\n0.828872 0.371603 0.982844 Al\n0.832617 0.634881 0.009025 Al\n0.006702 0.365348 0.177678 Si\n0.013193 0.194668 0.620653 Si\n0.013908 0.618236 0.195834 Si\n0.027353 0.825223 0.631280 Si\n0.197989 0.009165 0.616971 Si\n0.191106 0.621102 0.008682 Si\n0.188530 0.006615 0.363511 Si\n0.373494 0.011263 0.175838 Si\n0.377271 0.184291 0.988774 Si\n0.381660 0.998751 0.802008 Si\n0.000316 0.182203 0.365292 Si\n0.006043 0.378489 0.800824 Si\n0.002638 0.228540 0.491869 O\n0.996574 0.490229 0.228056 O\n0.029113 0.308126 0.686154 O\n0.030292 0.683587 0.310095 O\n0.984230 0.502465 0.760284 O\n0.025074 0.722092 0.710591 O\n0.110398 0.111656 0.344234 O\n0.118723 0.345058 0.116996 O\n0.105027 0.365285 0.881943 O\n0.128280 0.892654 0.345993 O\n0.114083 0.110824 0.637551 O\n0.124065 0.633005 0.126649 O\n0.109293 0.634805 0.909322 O\n0.139004 0.894458 0.639611 O\n0.238980 0.013489 0.489062 O\n0.247529 0.501337 0.009947 O\n0.297340 0.286262 0.981256 O\n0.302709 0.018763 0.694087 O\n0.280815 0.713472 0.014855 O\n0.288167 0.011503 0.279488 O\n0.349703 0.117298 0.100775 O\n0.366911 0.105463 0.881220 O\n0.357706 0.901534 0.105092 O\n0.352160 0.890034 0.866376 O\n0.489495 0.015838 0.236243 O\n0.497138 0.234865 0.998473 O\n0.498389 0.751569 0.989065 O\n0.503742 0.994769 0.751219 O\n0.663183 0.138889 0.136886 O\n0.655999 0.092666 0.903813 O\n0.650872 0.908481 0.097962 O\n0.662362 0.854784 0.865652 O\n0.745874 0.006940 0.734174 O\n0.720893 0.284788 0.962875 O\n0.721165 0.716066 0.039844 O\n0.706763 0.969338 0.295028 O\n0.787710 0.993621 0.505516 O\n0.790256 0.505299 0.982228 O\n0.897244 0.108967 0.339669 O\n0.905765 0.337160 0.098683 O\n0.896631 0.328131 0.856610 O\n0.898383 0.876591 0.318237 O\n0.901977 0.139194 0.662793 O\n0.908572 0.664887 0.130315 O\n0.889302 0.685458 0.886325 O\n0.929814 0.906373 0.675165 O\n0.999969 0.288022 0.287158 O\n0.006106 0.784445 0.508152 O\n",
"nsites": 81,
"nelements": 5,
"elements": [
"Cs",
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Cs-O-Si",
"density": 2.0548706130739545,
"density_atomic": 0.04271796048834526,
"volume": 1896.1579409227468,
"volume_molar": 14.097444473368574,
"formula_full": "Cs6 Ca3 Al12 Si12 O48",
"formula_reduced": "Cs2CaAl4(SiO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -618.26472842,
"energy_per_atom": -7.632897881728395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.28872842,
"band_gap": 2.9038,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.908000Z",
"spacegroup": 1
},
{
"id": "mp-530613",
"created_at": "2022-09-04T14:40:21.047160Z",
"structure_string": "Li4 Mg23 B54\n1.0\n1.532135 -2.653736 0.000000\n1.532135 2.653736 0.000000\n0.000000 0.000000 95.064461\nLi Mg B\n4 23 54\ndirect\n0.000000 0.000000 0.555566 Li\n0.000000 0.000000 0.333342 Li\n0.000000 0.000000 0.444434 Li\n0.000000 0.000000 0.666658 Li\n0.000000 0.000000 0.703272 Mg\n0.000000 0.000000 0.259382 Mg\n0.000000 0.000000 0.407805 Mg\n0.000000 0.000000 0.962978 Mg\n0.000000 0.000000 0.111110 Mg\n0.000000 0.000000 0.222290 Mg\n0.000000 0.000000 0.518887 Mg\n0.000000 0.000000 0.630039 Mg\n0.000000 0.000000 0.740618 Mg\n0.000000 0.000000 0.777710 Mg\n0.000000 0.000000 0.814786 Mg\n0.000000 0.000000 0.851881 Mg\n0.000000 0.000000 0.888890 Mg\n0.000000 0.000000 0.925933 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.037022 Mg\n0.000000 0.000000 0.074067 Mg\n0.000000 0.000000 0.148119 Mg\n0.000000 0.000000 0.185214 Mg\n0.000000 0.000000 0.296728 Mg\n0.000000 0.000000 0.369961 Mg\n0.000000 0.000000 0.481113 Mg\n0.000000 0.000000 0.592195 Mg\n0.333333 0.666667 0.722048 B\n0.333333 0.666667 0.796240 B\n0.333333 0.666667 0.759140 B\n0.333333 0.666667 0.870393 B\n0.333333 0.666667 0.833327 B\n0.333333 0.666667 0.907421 B\n0.333333 0.666667 0.944463 B\n0.333333 0.666667 0.981486 B\n0.333333 0.666667 0.018514 B\n0.333333 0.666667 0.055537 B\n0.333333 0.666667 0.092579 B\n0.333333 0.666667 0.129607 B\n0.333333 0.666667 0.203760 B\n0.333333 0.666667 0.166673 B\n0.333333 0.666667 0.277952 B\n0.333333 0.666667 0.240860 B\n0.333333 0.666667 0.315081 B\n0.333333 0.666667 0.388845 B\n0.333333 0.666667 0.351598 B\n0.333333 0.666667 0.426137 B\n0.333333 0.666667 0.500000 B\n0.333333 0.666667 0.462808 B\n0.333333 0.666667 0.573863 B\n0.333333 0.666667 0.537192 B\n0.333333 0.666667 0.611155 B\n0.333333 0.666667 0.648402 B\n0.333333 0.666667 0.684919 B\n0.666667 0.333333 0.722048 B\n0.666667 0.333333 0.759140 B\n0.666667 0.333333 0.796240 B\n0.666667 0.333333 0.833327 B\n0.666667 0.333333 0.870393 B\n0.666667 0.333333 0.907421 B\n0.666667 0.333333 0.981486 B\n0.666667 0.333333 0.018514 B\n0.666667 0.333333 0.944463 B\n0.666667 0.333333 0.055537 B\n0.666667 0.333333 0.092579 B\n0.666667 0.333333 0.129607 B\n0.666667 0.333333 0.166673 B\n0.666667 0.333333 0.203760 B\n0.666667 0.333333 0.240860 B\n0.666667 0.333333 0.277952 B\n0.666667 0.333333 0.315081 B\n0.666667 0.333333 0.351598 B\n0.666667 0.333333 0.388845 B\n0.666667 0.333333 0.426137 B\n0.666667 0.333333 0.462808 B\n0.666667 0.333333 0.500000 B\n0.666667 0.333333 0.537192 B\n0.666667 0.333333 0.573863 B\n0.666667 0.333333 0.611155 B\n0.666667 0.333333 0.648402 B\n0.666667 0.333333 0.684919 B\n",
"nsites": 81,
"nelements": 3,
"elements": [
"Li",
"Mg",
"B"
],
"chemical_system": "B-Li-Mg",
"density": 2.5144596137461113,
"density_atomic": 0.10478089008531072,
"volume": 773.0417248226395,
"volume_molar": 5.74736553115447,
"formula_full": "Li4 Mg23 B54",
"formula_reduced": "Li4Mg23B54",
"formula_anonymous": "A4B23C54",
"energy": -413.93211943,
"energy_per_atom": -5.110273079382716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.93211943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.340000Z",
"spacegroup": 191
},
{
"id": "mp-1224652",
"created_at": "2022-09-04T14:47:22.251936Z",
"structure_string": "In1 Co20 Sb60\n1.0\n4.558294 6.448453 0.000000\n-4.558294 6.448453 0.000000\n0.000000 6.438930 32.190411\nIn Co Sb\n1 20 60\ndirect\n0.000000 0.000000 0.000000 In\n0.699968 0.200269 0.099763 Co\n0.100113 0.600100 0.299864 Co\n0.500000 0.000000 0.500000 Co\n0.899887 0.399900 0.700136 Co\n0.300032 0.799731 0.900237 Co\n0.900157 0.399960 0.199704 Co\n0.300015 0.800005 0.399934 Co\n0.699985 0.199995 0.600066 Co\n0.099843 0.600040 0.800296 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.399960 0.900157 0.199704 Co\n0.800005 0.300015 0.399934 Co\n0.199995 0.699985 0.600066 Co\n0.600040 0.099843 0.800296 Co\n0.200269 0.699968 0.099763 Co\n0.600100 0.100113 0.299864 Co\n0.000000 0.500000 0.500000 Co\n0.399900 0.899887 0.700136 Co\n0.799731 0.300032 0.900237 Co\n0.759284 0.439851 0.133582 Sb\n0.159978 0.840146 0.333322 Sb\n0.560020 0.240207 0.533287 Sb\n0.960132 0.640224 0.733230 Sb\n0.362690 0.039975 0.932816 Sb\n0.637310 0.960025 0.067184 Sb\n0.039868 0.359776 0.266770 Sb\n0.439980 0.759793 0.466713 Sb\n0.840022 0.159854 0.666678 Sb\n0.240716 0.560149 0.866418 Sb\n0.439851 0.759284 0.133582 Sb\n0.840146 0.159978 0.333322 Sb\n0.240207 0.560020 0.533287 Sb\n0.640224 0.960132 0.733230 Sb\n0.039975 0.362690 0.932816 Sb\n0.960025 0.637310 0.067184 Sb\n0.359776 0.039868 0.266770 Sb\n0.759793 0.439980 0.466713 Sb\n0.159854 0.840022 0.666678 Sb\n0.560149 0.240716 0.866418 Sb\n0.729452 0.399304 0.032284 Sb\n0.130522 0.797402 0.232070 Sb\n0.530569 0.197456 0.432004 Sb\n0.930519 0.597473 0.631958 Sb\n0.330506 0.997623 0.831848 Sb\n0.669494 0.002377 0.168152 Sb\n0.069481 0.402527 0.368042 Sb\n0.469431 0.802544 0.567996 Sb\n0.869478 0.202598 0.767930 Sb\n0.270548 0.600696 0.967716 Sb\n0.002377 0.669494 0.168152 Sb\n0.402527 0.069481 0.368042 Sb\n0.802544 0.469431 0.567996 Sb\n0.202598 0.869478 0.767930 Sb\n0.600696 0.270548 0.967716 Sb\n0.399304 0.729452 0.032284 Sb\n0.797402 0.130522 0.232070 Sb\n0.197456 0.530569 0.432004 Sb\n0.597473 0.930519 0.631958 Sb\n0.997623 0.330506 0.831848 Sb\n0.171177 0.171177 0.165577 Sb\n0.570717 0.570717 0.365323 Sb\n0.970737 0.970737 0.565263 Sb\n0.370664 0.370664 0.765174 Sb\n0.769053 0.769053 0.965050 Sb\n0.230947 0.230947 0.034950 Sb\n0.629336 0.629336 0.234826 Sb\n0.029263 0.029263 0.434737 Sb\n0.429283 0.429283 0.634677 Sb\n0.828823 0.828823 0.834423 Sb\n0.362606 0.362606 0.101558 Sb\n0.762437 0.762437 0.301363 Sb\n0.162495 0.162495 0.501319 Sb\n0.562572 0.562572 0.701275 Sb\n0.962736 0.962736 0.900561 Sb\n0.037264 0.037264 0.099439 Sb\n0.437428 0.437428 0.298725 Sb\n0.837505 0.837505 0.498681 Sb\n0.237563 0.237563 0.698637 Sb\n0.637394 0.637394 0.898442 Sb\n",
"nsites": 81,
"nelements": 3,
"elements": [
"In",
"Co",
"Sb"
],
"chemical_system": "Co-In-Sb",
"density": 7.545478636409237,
"density_atomic": 0.042802647242193625,
"volume": 1892.4063164054141,
"volume_molar": 14.069552114205557,
"formula_full": "In1 Co20 Sb60",
"formula_reduced": "In(CoSb3)20",
"formula_anonymous": "AB20C60",
"energy": -418.1569417,
"energy_per_atom": -5.162431379012346,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.6369417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0564688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.326000Z",
"spacegroup": 12
},
{
"id": "mp-695095",
"created_at": "2022-09-04T14:46:01.516178Z",
"structure_string": "Ca19 Si6 S6 Cl2 O48\n1.0\n13.784762 0.000000 0.000000\n0.000000 9.720762 0.000000\n0.000000 4.850104 8.459015\nCa Si S Cl O\n19 6 6 2 48\ndirect\n0.000000 0.020215 0.725596 Ca\n0.500000 0.020724 0.739857 Ca\n0.000000 0.292729 0.956887 Ca\n0.500000 0.278114 0.957714 Ca\n0.876723 0.671524 0.670942 Ca\n0.123277 0.671524 0.670942 Ca\n0.631443 0.657639 0.685618 Ca\n0.368557 0.657639 0.685618 Ca\n0.748995 0.257714 0.748216 Ca\n0.251005 0.257714 0.748216 Ca\n0.500000 0.731823 0.259229 Ca\n0.872133 0.340849 0.347391 Ca\n0.630121 0.326258 0.354974 Ca\n0.369879 0.326258 0.354974 Ca\n0.127867 0.340849 0.347391 Ca\n0.751336 0.747860 0.975005 Ca\n0.248664 0.747860 0.975005 Ca\n0.750268 0.024079 0.268175 Ca\n0.249732 0.024079 0.268175 Ca\n0.749428 0.390940 0.977708 Si\n0.250572 0.390940 0.977708 Si\n0.749381 0.966970 0.631007 Si\n0.250619 0.966970 0.631007 Si\n0.000000 0.368007 0.607211 Si\n0.500000 0.386306 0.585213 Si\n0.252325 0.644642 0.390477 S\n0.747675 0.644642 0.390477 S\n0.000000 0.025726 0.362946 S\n0.500000 0.031552 0.374154 S\n0.000000 0.599762 0.034025 S\n0.500000 0.580937 0.038607 S\n0.647629 0.989807 0.014595 Cl\n0.352371 0.989807 0.014595 Cl\n0.841582 0.914483 0.756243 O\n0.649226 0.897439 0.738007 O\n0.350774 0.897439 0.738007 O\n0.158418 0.914483 0.756243 O\n0.000000 0.655240 0.859442 O\n0.500000 0.639541 0.865863 O\n0.765839 0.585383 0.873335 O\n0.234161 0.585383 0.873335 O\n0.834684 0.298294 0.937434 O\n0.349783 0.368710 0.896286 O\n0.650217 0.368710 0.896286 O\n0.165316 0.298294 0.937434 O\n0.241849 0.866677 0.534372 O\n0.758151 0.866677 0.534372 O\n0.000000 0.492394 0.678356 O\n0.500000 0.514929 0.647443 O\n0.000000 0.858271 0.491792 O\n0.500000 0.858102 0.482102 O\n0.765273 0.546549 0.566515 O\n0.234727 0.546549 0.566515 O\n0.906384 0.244481 0.676781 O\n0.405260 0.266800 0.643146 O\n0.093616 0.244481 0.676781 O\n0.594740 0.266800 0.643146 O\n0.651116 0.721929 0.370263 O\n0.177798 0.766673 0.312618 O\n0.822202 0.766673 0.312618 O\n0.348884 0.721929 0.370263 O\n0.000000 0.444840 0.415321 O\n0.500000 0.470792 0.389358 O\n0.751131 0.158154 0.506054 O\n0.248869 0.158154 0.506054 O\n0.745942 0.535412 0.323077 O\n0.254058 0.535412 0.323077 O\n0.000000 0.128480 0.439636 O\n0.500000 0.119765 0.464501 O\n0.088416 0.653844 0.077753 O\n0.911584 0.653844 0.077753 O\n0.587206 0.639317 0.084396 O\n0.412794 0.639317 0.084396 O\n0.000000 0.419671 0.120305 O\n0.500000 0.403620 0.127126 O\n0.745893 0.322489 0.169895 O\n0.254107 0.322489 0.169895 O\n0.085656 0.067712 0.258542 O\n0.914344 0.067712 0.258542 O\n0.586499 0.084002 0.270135 O\n0.413501 0.084002 0.270135 O\n",
"nsites": 81,
"nelements": 5,
"elements": [
"Ca",
"Si",
"S",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O-S-Si",
"density": 2.873196827056635,
"density_atomic": 0.07146043267981672,
"volume": 1133.4943963035594,
"volume_molar": 8.427238031125011,
"formula_full": "Ca19 Si6 S6 Cl2 O48",
"formula_reduced": "Ca19Si6S6(ClO24)2",
"formula_anonymous": "A2B6C6D19E48",
"energy": -583.61159427,
"energy_per_atom": -7.20508141074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.40759427,
"band_gap": 3.965500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.995000Z",
"spacegroup": 6
},
{
"id": "mp-531342",
"created_at": "2022-09-04T14:41:48.322303Z",
"structure_string": "Li21 V20 O40\n1.0\n14.754489 -0.007839 25.564644\n5.900058 4.817009 13.634002\n-0.001424 -0.001590 10.226682\nLi V O\n21 20 40\ndirect\n0.998897 0.002733 0.000542 Li\n0.098944 0.000506 0.000497 Li\n0.198726 0.998358 0.999627 Li\n0.262103 0.032208 0.031191 Li\n0.387701 0.030302 0.032227 Li\n0.195484 0.512045 0.998299 Li\n0.503406 0.998270 0.999250 Li\n0.602506 0.998342 0.990139 Li\n0.396552 0.512918 0.989620 Li\n0.704539 0.999708 0.989922 Li\n0.095660 0.999261 0.512836 Li\n0.804269 0.989768 0.998238 Li\n0.637935 0.406077 0.030416 Li\n0.906471 0.990209 0.999397 Li\n0.297510 0.999335 0.512150 Li\n0.801050 0.496237 0.002790 Li\n0.512372 0.031216 0.406081 Li\n0.450036 0.874923 0.874975 Li\n0.993474 0.512168 0.998337 Li\n0.701241 0.989997 0.512067 Li\n0.901067 0.000577 0.496234 Li\n0.099806 0.498298 0.003418 V\n0.098964 0.502212 0.498859 V\n0.299925 0.502972 0.994741 V\n0.200644 0.498523 0.498202 V\n0.002441 0.994727 0.500321 V\n0.299669 0.499177 0.501368 V\n0.500114 0.501345 0.998102 V\n0.399861 0.501438 0.499176 V\n0.197994 0.004864 0.498490 V\n0.501319 0.499254 0.498330 V\n0.699363 0.498435 0.004852 V\n0.600071 0.500321 0.501990 V\n0.398690 0.003382 0.499006 V\n0.702037 0.498136 0.498426 V\n0.900985 0.498897 0.998097 V\n0.800217 0.498984 0.499281 V\n0.600330 0.998061 0.501402 V\n0.897533 0.502003 0.503010 V\n0.999013 0.500811 0.502168 V\n0.801028 0.998133 0.500816 V\n0.094072 0.259509 0.258591 O\n0.000588 0.258236 0.733534 O\n0.191755 0.258516 0.258245 O\n0.093626 0.265613 0.745087 O\n0.297038 0.257956 0.254230 O\n0.199753 0.258233 0.733971 O\n0.107068 0.733482 0.252984 O\n0.393747 0.258552 0.248026 O\n0.008649 0.739510 0.745638 O\n0.294064 0.263074 0.746290 O\n0.198933 0.741434 0.266228 O\n0.102782 0.741597 0.747171 O\n0.498027 0.257707 0.251997 O\n0.305751 0.732737 0.257740 O\n0.401978 0.257568 0.732730 O\n0.594229 0.251992 0.257581 O\n0.205526 0.748610 0.741420 O\n0.494304 0.267038 0.741571 O\n0.397499 0.747867 0.263117 O\n0.302436 0.746959 0.739530 O\n0.700267 0.249173 0.258571 O\n0.602962 0.255339 0.732471 O\n0.506262 0.733901 0.259502 O\n0.792957 0.255266 0.258241 O\n0.405668 0.747168 0.744287 O\n0.694463 0.266254 0.743760 O\n0.597571 0.745636 0.267868 O\n0.502530 0.746269 0.742669 O\n0.899428 0.252960 0.255209 O\n0.805923 0.247983 0.733920 O\n0.708283 0.733969 0.249223 O\n0.993714 0.254271 0.255330 O\n0.605979 0.742673 0.747899 O\n0.891348 0.267876 0.747010 O\n0.797201 0.744266 0.267008 O\n0.701051 0.743760 0.748622 O\n0.906277 0.732421 0.257977 O\n0.806358 0.744490 0.744828 O\n0.997957 0.744877 0.265557 O\n0.902027 0.745126 0.744474 O\n",
"nsites": 81,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 4.118609723944174,
"density_atomic": 0.11133034393486634,
"volume": 727.5644459284968,
"volume_molar": 5.409253710312118,
"formula_full": "Li21 V20 O40",
"formula_reduced": "Li21V20O40",
"formula_anonymous": "A20B21C40",
"energy": -616.86042408,
"energy_per_atom": -7.615560791111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -555.38042408,
"band_gap": 0.1407999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.996608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.149000Z",
"spacegroup": 82
},
{
"id": "mp-559141",
"created_at": "2022-09-04T14:41:37.272963Z",
"structure_string": "Ba15 Cu12 Cl3 F51\n1.0\n5.443933 -9.429169 0.000000\n5.443933 9.429169 0.000000\n0.000000 0.000000 13.029387\nBa Cu Cl F\n15 12 3 51\ndirect\n0.000000 0.268569 0.308541 Ba\n0.666667 0.333333 0.839599 Ba\n0.731431 0.731431 0.308541 Ba\n0.333333 0.666667 0.839599 Ba\n0.333333 0.666667 0.160401 Ba\n0.731431 0.731431 0.691459 Ba\n0.000000 0.268569 0.691459 Ba\n0.666667 0.333333 0.160401 Ba\n0.000000 0.755938 0.000000 Ba\n0.268569 0.000000 0.691459 Ba\n0.244062 0.244062 0.000000 Ba\n0.755938 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.333333 0.666667 0.500000 Ba\n0.268569 0.000000 0.308541 Ba\n0.000000 0.762106 0.500000 Cu\n0.421128 0.000000 0.000000 Cu\n0.762106 0.000000 0.500000 Cu\n0.595965 0.000000 0.734560 Cu\n0.000000 0.421128 0.000000 Cu\n0.404035 0.404035 0.265440 Cu\n0.000000 0.595965 0.734560 Cu\n0.578872 0.578872 0.000000 Cu\n0.237894 0.237894 0.500000 Cu\n0.000000 0.595965 0.265440 Cu\n0.595965 0.000000 0.265440 Cu\n0.404035 0.404035 0.734560 Cu\n0.000000 0.000000 0.165767 Cl\n0.000000 0.000000 0.834233 Cl\n0.000000 0.000000 0.500000 Cl\n0.758222 0.144542 0.190132 F\n0.368878 0.162983 0.500000 F\n0.570058 0.143941 0.665076 F\n0.243806 0.000000 0.000000 F\n0.855458 0.613680 0.809868 F\n0.143941 0.570058 0.665076 F\n0.573884 0.429942 0.665076 F\n0.856059 0.426116 0.665076 F\n0.143941 0.570058 0.334924 F\n0.633206 0.161459 0.000000 F\n0.205895 0.837017 0.500000 F\n0.000000 0.243806 0.000000 F\n0.429942 0.573884 0.665076 F\n0.855458 0.613680 0.190132 F\n0.837017 0.205895 0.500000 F\n0.758222 0.144542 0.809868 F\n0.528253 0.366794 0.000000 F\n0.227824 0.227824 0.355672 F\n0.429624 0.000000 0.852407 F\n0.386320 0.241778 0.809868 F\n0.426116 0.856059 0.334924 F\n0.426116 0.856059 0.665076 F\n0.613680 0.855458 0.809868 F\n0.573884 0.429942 0.334924 F\n0.144542 0.758222 0.190132 F\n0.429942 0.573884 0.334924 F\n0.613680 0.855458 0.190132 F\n0.000000 0.772176 0.644328 F\n0.366794 0.528253 0.000000 F\n0.000000 0.429624 0.852407 F\n0.161459 0.633206 0.000000 F\n0.162983 0.368878 0.500000 F\n0.429624 0.000000 0.147593 F\n0.241778 0.386320 0.190132 F\n0.772176 0.000000 0.355672 F\n0.241778 0.386320 0.809868 F\n0.000000 0.429624 0.147593 F\n0.386320 0.241778 0.190132 F\n0.570376 0.570376 0.147593 F\n0.227824 0.227824 0.644328 F\n0.794105 0.631122 0.500000 F\n0.856059 0.426116 0.334924 F\n0.570376 0.570376 0.852407 F\n0.631122 0.794105 0.500000 F\n0.000000 0.772176 0.355672 F\n0.144542 0.758222 0.809868 F\n0.471747 0.838541 0.000000 F\n0.772176 0.000000 0.644328 F\n0.838541 0.471747 0.000000 F\n0.570058 0.143941 0.334924 F\n0.756194 0.756194 0.000000 F\n",
"nsites": 81,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Cl",
"F"
],
"chemical_system": "Ba-Cl-Cu-F",
"density": 4.838616331964485,
"density_atomic": 0.06055428049186193,
"volume": 1337.6428444374933,
"volume_molar": 9.945029007172057,
"formula_full": "Ba15 Cu12 Cl3 F51",
"formula_reduced": "Ba5Cu4ClF17",
"formula_anonymous": "AB4C5D17",
"energy": -431.21951139,
"energy_per_atom": -5.323697671481481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.8155113899999,
"band_gap": 0.1576999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3133932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.036000Z",
"spacegroup": 189
},
{
"id": "mp-1221183",
"created_at": "2022-09-04T14:44:30.016525Z",
"structure_string": "Na8 Nb4 Si16 O53\n1.0\n10.440753 0.000000 0.000000\n-3.823355 11.111192 0.000000\n-3.838603 -4.263976 10.277871\nNa Nb Si O\n8 4 16 53\ndirect\n0.189579 0.490676 0.930279 Na\n0.190933 0.991171 0.430003 Na\n0.810446 0.819572 0.758334 Na\n0.810782 0.320223 0.259114 Na\n0.809067 0.008829 0.569997 Na\n0.810421 0.509324 0.069721 Na\n0.189218 0.679777 0.740886 Na\n0.189554 0.180428 0.241666 Na\n0.073387 0.188694 0.939077 Nb\n0.072874 0.687927 0.440403 Nb\n0.927126 0.312073 0.559597 Nb\n0.926613 0.811306 0.060923 Nb\n0.607521 0.657789 0.407674 Si\n0.606279 0.157621 0.907947 Si\n0.393721 0.842379 0.092053 Si\n0.392479 0.342211 0.592326 Si\n0.815114 0.793344 0.294401 Si\n0.814519 0.293586 0.794813 Si\n0.185069 0.455987 0.456420 Si\n0.185065 0.955463 0.955978 Si\n0.185481 0.706414 0.205187 Si\n0.184886 0.206656 0.705599 Si\n0.814935 0.044537 0.044022 Si\n0.814931 0.544013 0.543580 Si\n0.255234 0.474940 0.225281 Si\n0.254345 0.975061 0.724721 Si\n0.745655 0.024939 0.275279 Si\n0.744766 0.525060 0.774719 Si\n0.826962 0.941712 0.339327 O\n0.826594 0.442024 0.839293 O\n0.173140 0.410592 0.308086 O\n0.172947 0.910182 0.807620 O\n0.173406 0.557976 0.160707 O\n0.173038 0.058288 0.660673 O\n0.827053 0.089818 0.192380 O\n0.826860 0.589408 0.691914 O\n0.241975 0.360534 0.110667 O\n0.242404 0.860994 0.610279 O\n0.757596 0.139006 0.389721 O\n0.758025 0.639466 0.889333 O\n0.790793 0.735874 0.144394 O\n0.790631 0.234394 0.644994 O\n0.206869 0.604666 0.513293 O\n0.209859 0.105595 0.013897 O\n0.209369 0.765606 0.355006 O\n0.209207 0.264126 0.855606 O\n0.790141 0.894405 0.986103 O\n0.793131 0.395334 0.486707 O\n0.663742 0.787153 0.536574 O\n0.658794 0.286635 0.036552 O\n0.341206 0.713365 0.963448 O\n0.336258 0.212847 0.463426 O\n0.426014 0.580644 0.330677 O\n0.425084 0.079939 0.830234 O\n0.574916 0.920061 0.169766 O\n0.573986 0.419356 0.669323 O\n0.972886 0.804848 0.395773 O\n0.972521 0.305166 0.896146 O\n0.027595 0.853880 0.945122 O\n0.028091 0.352108 0.444832 O\n0.027479 0.694834 0.103854 O\n0.027114 0.195152 0.604227 O\n0.971909 0.647892 0.555168 O\n0.972405 0.146120 0.054878 O\n0.935751 0.044785 0.795133 O\n0.936070 0.545309 0.294061 O\n0.063930 0.454691 0.705939 O\n0.064249 0.955215 0.204867 O\n0.669197 0.698143 0.305245 O\n0.669143 0.199623 0.806797 O\n0.330480 0.943452 0.050150 O\n0.330730 0.444523 0.551260 O\n0.330857 0.800377 0.193203 O\n0.330803 0.301857 0.694755 O\n0.669270 0.555477 0.448740 O\n0.669520 0.056548 0.949850 O\n0.476712 0.814982 0.544250 O\n0.463246 0.293162 0.042758 O\n0.536754 0.706838 0.957242 O\n0.523288 0.185018 0.455750 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 81,
"nelements": 4,
"elements": [
"Na",
"Nb",
"Si",
"O"
],
"chemical_system": "Na-Nb-O-Si",
"density": 2.5804813536349496,
"density_atomic": 0.06793434345564581,
"volume": 1192.3277076032205,
"volume_molar": 8.86464850275891,
"formula_full": "Na8 Nb4 Si16 O53",
"formula_reduced": "Na8Nb4Si16O53",
"formula_anonymous": "A4B8C16D53",
"energy": -612.6745480100001,
"energy_per_atom": -7.563883308765433,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -576.26354801,
"band_gap": 0.0055,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5164641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.715000Z",
"spacegroup": 2
},
{
"id": "mp-1199937",
"created_at": "2022-09-04T14:43:05.016061Z",
"structure_string": "K81\n1.0\n-11.595292 -11.595292 11.595292\n-11.595292 11.595292 -11.595292\n11.595292 -11.595292 -11.595292\nK\n81\ndirect\n0.000000 0.000000 0.000000 K\n0.099949 0.500000 0.599949 K\n0.900051 0.500000 0.400051 K\n0.500000 0.599949 0.099949 K\n0.500000 0.400051 0.900051 K\n0.599949 0.099949 0.500000 K\n0.400051 0.900051 0.500000 K\n0.302565 0.500000 0.802565 K\n0.697435 0.500000 0.197435 K\n0.500000 0.802565 0.302565 K\n0.500000 0.197435 0.697435 K\n0.802565 0.302565 0.500000 K\n0.197435 0.697435 0.500000 K\n-0.000000 -0.000000 0.627555 K\n0.627555 -0.000000 -0.000000 K\n0.000000 0.627555 0.000000 K\n0.372445 0.372445 0.372445 K\n0.000000 0.000000 0.372445 K\n0.372445 0.000000 0.000000 K\n-0.000000 0.372445 -0.000000 K\n0.627555 0.627555 0.627555 K\n0.158734 0.060826 0.902092 K\n0.841266 0.939174 0.097908 K\n0.841266 0.743358 0.902092 K\n0.158734 0.256642 0.097908 K\n0.060826 0.902092 0.158734 K\n0.939174 0.097908 0.841266 K\n0.743358 0.902092 0.841266 K\n0.256642 0.097908 0.158734 K\n0.902092 0.158734 0.060826 K\n0.097908 0.841266 0.939174 K\n0.902092 0.841266 0.743358 K\n0.097908 0.158734 0.256642 K\n0.308045 0.122823 0.814777 K\n0.691955 0.877177 0.185223 K\n0.691955 0.506732 0.814777 K\n0.308045 0.493268 0.185223 K\n0.122823 0.814777 0.308045 K\n0.877177 0.185223 0.691955 K\n0.506732 0.814777 0.691955 K\n0.493268 0.185223 0.308045 K\n0.814777 0.308045 0.122823 K\n0.185223 0.691955 0.877177 K\n0.814777 0.691955 0.506732 K\n0.185223 0.308045 0.493268 K\n0.127557 0.825280 0.697723 K\n0.872443 0.174720 0.302277 K\n0.872443 0.570166 0.697723 K\n0.127557 0.429834 0.302277 K\n0.825280 0.697723 0.127557 K\n0.174720 0.302277 0.872443 K\n0.570166 0.697723 0.872443 K\n0.429834 0.302277 0.127557 K\n0.697723 0.127557 0.825280 K\n0.302277 0.872443 0.174720 K\n0.697723 0.872443 0.570166 K\n0.302277 0.127557 0.429834 K\n0.247295 0.211588 0.654606 K\n0.443018 0.788412 0.035707 K\n0.752705 0.407311 0.964293 K\n0.556982 0.592689 0.345394 K\n0.211588 0.654606 0.247295 K\n0.788412 0.035707 0.443018 K\n0.407311 0.964293 0.752705 K\n0.592689 0.345394 0.556982 K\n0.654606 0.247295 0.211588 K\n0.035707 0.443018 0.788412 K\n0.964293 0.752705 0.407311 K\n0.345394 0.556982 0.592689 K\n0.752705 0.788412 0.345394 K\n0.556982 0.211588 0.964293 K\n0.247295 0.592689 0.035707 K\n0.443018 0.407311 0.654606 K\n0.788412 0.345394 0.752705 K\n0.211588 0.964293 0.556982 K\n0.592689 0.035707 0.247295 K\n0.407311 0.654606 0.443018 K\n0.345394 0.752705 0.788412 K\n0.964293 0.556982 0.211588 K\n0.035707 0.247295 0.592689 K\n0.654606 0.443018 0.407311 K\n",
"nsites": 81,
"nelements": 1,
"elements": [
"K"
],
"chemical_system": "K",
"density": 0.8433093786697587,
"density_atomic": 0.012989126852912938,
"volume": 6235.984983227334,
"volume_molar": 46.36293746449536,
"formula_full": "K81",
"formula_reduced": "K",
"formula_anonymous": "A",
"energy": -85.90866139,
"energy_per_atom": -1.0606007579012346,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.90866139,
"band_gap": 0.1197999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.5691797,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.326000Z",
"spacegroup": 204
}
]
}