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=elements&page=12136",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12134",
"results": [
{
"id": "mp-510020",
"created_at": "2022-09-04T14:47:01.359312Z",
"structure_string": "Na2 V2 B2 P4 H6 O20\n1.0\n4.198720 5.260185 0.000000\n-4.198720 5.260185 0.000000\n0.000000 4.061586 8.344656\nNa V B P H O\n2 2 2 4 6 20\ndirect\n0.369801 0.630199 0.250000 Na\n0.630199 0.369801 0.750000 Na\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.027617 0.972383 0.750000 B\n0.972383 0.027617 0.250000 B\n0.208292 0.345373 0.676818 P\n0.654627 0.791708 0.823182 P\n0.791708 0.654627 0.323182 P\n0.345373 0.208292 0.176818 P\n0.187343 0.840489 0.924074 H\n0.159511 0.812657 0.575926 H\n0.812657 0.159511 0.075926 H\n0.840489 0.187343 0.424074 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.066628 0.815020 0.898308 O\n0.184980 0.933372 0.601692 O\n0.933372 0.184980 0.101692 O\n0.815020 0.066628 0.398308 O\n0.220846 0.429466 0.807466 O\n0.570534 0.779154 0.692534 O\n0.779154 0.570534 0.192534 O\n0.429466 0.220846 0.307466 O\n0.031859 0.190010 0.750166 O\n0.809990 0.968141 0.749834 O\n0.968141 0.809990 0.249834 O\n0.190010 0.031859 0.250166 O\n0.770149 0.571480 0.888128 O\n0.428520 0.229851 0.611872 O\n0.229851 0.428520 0.111872 O\n0.571480 0.770149 0.388128 O\n0.138094 0.533267 0.542473 O\n0.466733 0.861906 0.957527 O\n0.861906 0.466733 0.457527 O\n0.533267 0.138094 0.042473 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"V",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-Na-O-P-V",
"density": 2.790452334792936,
"density_atomic": 0.09766661474561529,
"volume": 368.6008785475613,
"volume_molar": 6.166017707980774,
"formula_full": "Na2 V2 B2 P4 H6 O20",
"formula_reduced": "NaVBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -260.77695318,
"energy_per_atom": -7.243804255000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.63695318,
"band_gap": 2.1429,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0012532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.389000Z",
"spacegroup": 15
},
{
"id": "mp-1204582",
"created_at": "2022-09-04T14:40:16.286325Z",
"structure_string": "Na4 V4 Co2 H8 O12 F12\n1.0\n0.000000 -5.352409 0.000000\n-8.410452 0.000000 0.210587\n0.103900 0.000000 -10.610164\nNa V Co H O F\n4 4 2 8 12 12\ndirect\n0.447022 0.533090 0.664124 Na\n0.947022 0.466910 0.835876 Na\n0.552978 0.466910 0.335876 Na\n0.052978 0.533090 0.164124 Na\n0.974646 0.710149 0.506409 V\n0.474646 0.289851 0.993591 V\n0.025354 0.289851 0.493591 V\n0.525354 0.710149 0.006409 V\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.532534 0.843188 0.277051 H\n0.032534 0.156812 0.222949 H\n0.467466 0.156812 0.722949 H\n0.967466 0.843188 0.777051 H\n0.699982 0.994779 0.269112 H\n0.199982 0.005221 0.230888 H\n0.300018 0.005221 0.730888 H\n0.800018 0.994779 0.769112 H\n0.705375 0.805187 0.542472 O\n0.205374 0.194813 0.957528 O\n0.294625 0.194813 0.457528 O\n0.794625 0.805187 0.042472 O\n0.188539 0.851161 0.486250 O\n0.688539 0.148839 0.013750 O\n0.811461 0.148839 0.513750 O\n0.311461 0.851161 0.986250 O\n0.539221 0.956967 0.302710 O\n0.039221 0.043033 0.197290 O\n0.460779 0.043033 0.697290 O\n0.960779 0.956967 0.802710 O\n0.223440 0.518680 0.470000 F\n0.723440 0.481320 0.030000 F\n0.776560 0.481320 0.530000 F\n0.276560 0.518680 0.970000 F\n0.884668 0.663491 0.336372 F\n0.384668 0.336509 0.163628 F\n0.115332 0.336509 0.663628 F\n0.615332 0.663491 0.836372 F\n0.067880 0.671291 0.679373 F\n0.567880 0.328709 0.820627 F\n0.932120 0.328709 0.320627 F\n0.432120 0.671291 0.179373 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Na",
"V",
"Co",
"H",
"O",
"F"
],
"chemical_system": "Co-F-H-Na-O-V",
"density": 2.926748258233494,
"density_atomic": 0.08795591748860242,
"volume": 477.5119309674927,
"volume_molar": 6.846771578251533,
"formula_full": "Na4 V4 Co2 H8 O12 F12",
"formula_reduced": "Na2V2CoH4(OF)6",
"formula_anonymous": "AB2C2D4E6F6",
"energy": -257.65871884,
"energy_per_atom": -6.134731400952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.79471884,
"band_gap": 2.1708,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0000635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.730000Z",
"spacegroup": 14
},
{
"id": "mp-1203632",
"created_at": "2022-09-04T14:41:28.572771Z",
"structure_string": "Na4 V4 Cu2 H8 O12 F12\n1.0\n0.000000 -5.365853 0.000000\n-8.314949 0.000000 0.021594\n-0.093617 0.000000 -10.435748\nNa V Cu H O F\n4 4 2 8 12 12\ndirect\n0.550372 0.549102 0.337402 Na\n0.050372 0.450898 0.162598 Na\n0.449628 0.450898 0.662598 Na\n0.949628 0.549102 0.837402 Na\n0.951392 0.288740 0.504263 V\n0.451392 0.711260 0.995737 V\n0.048608 0.711260 0.495737 V\n0.548608 0.288740 0.004263 V\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.558091 0.155990 0.286959 H\n0.058091 0.844010 0.213041 H\n0.441909 0.844010 0.713041 H\n0.941909 0.155990 0.786959 H\n0.441819 0.988611 0.261247 H\n0.941819 0.011389 0.238753 H\n0.558181 0.011389 0.738753 H\n0.058181 0.988611 0.761247 H\n0.140839 0.142077 0.466089 O\n0.640839 0.857923 0.033911 O\n0.859161 0.857923 0.533911 O\n0.359161 0.142077 0.966089 O\n0.672586 0.198973 0.544784 O\n0.172586 0.801027 0.955216 O\n0.327414 0.801027 0.455216 O\n0.827414 0.198973 0.044784 O\n0.579737 0.040752 0.307886 O\n0.079737 0.959248 0.192114 O\n0.420263 0.959248 0.692114 O\n0.920263 0.040752 0.807886 O\n0.219733 0.471646 0.465170 F\n0.719733 0.528354 0.034830 F\n0.780267 0.528354 0.534830 F\n0.280267 0.471646 0.965170 F\n0.064269 0.320485 0.676435 F\n0.564269 0.679515 0.823565 F\n0.935731 0.679515 0.323565 F\n0.435731 0.320485 0.176435 F\n0.850698 0.340114 0.334190 F\n0.350698 0.659886 0.165810 F\n0.149302 0.659886 0.665810 F\n0.649302 0.340114 0.834190 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Na",
"V",
"Cu",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-Na-O-V",
"density": 3.0343956066047952,
"density_atomic": 0.09020222051373608,
"volume": 465.6204665560777,
"volume_molar": 6.676266643660887,
"formula_full": "Na4 V4 Cu2 H8 O12 F12",
"formula_reduced": "Na2V2CuH4(OF)6",
"formula_anonymous": "AB2C2D4E6F6",
"energy": -250.42053652,
"energy_per_atom": -5.962393726666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.83253652,
"band_gap": 0.7481,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9905484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.331000Z",
"spacegroup": 14
},
{
"id": "mp-1173851",
"created_at": "2022-09-04T14:41:56.667109Z",
"structure_string": "Na2 V9 Mo1 H35 N4 O38\n1.0\n9.098219 0.000000 0.000000\n-4.539610 9.670952 0.000000\n-0.510290 -3.962144 10.524504\nNa V Mo H N O\n2 9 1 35 4 38\ndirect\n0.900274 0.335392 0.375286 Na\n0.097008 0.664743 0.624020 Na\n0.661071 0.784250 0.998751 V\n0.479753 0.505493 0.246663 V\n0.193469 0.220898 0.732282 V\n0.465287 0.786267 0.222815 V\n0.319879 0.501345 0.979567 V\n0.678028 0.498861 0.019267 V\n0.539242 0.218442 0.774808 V\n0.811530 0.786637 0.260103 V\n0.527925 0.502445 0.756288 V\n0.329779 0.210300 0.000613 Mo\n0.604738 0.748324 0.610421 H\n0.678558 0.850083 0.515814 H\n0.631666 0.926154 0.653281 H\n0.480466 0.795210 0.533162 H\n0.140385 0.242485 0.263724 H\n0.255556 0.493287 0.451479 H\n0.221869 0.437979 0.564867 H\n0.976954 0.095997 0.203242 H\n0.388789 0.764641 0.834402 H\n0.396971 0.918096 0.842664 H\n0.249042 0.808483 0.433509 H\n0.109721 0.513306 0.228924 H\n0.834621 0.099712 0.951982 H\n0.853063 0.223437 0.088294 H\n0.033051 0.452903 0.782379 H\n0.154261 0.731486 0.040927 H\n0.287609 0.925711 0.568420 H\n0.721359 0.080046 0.429355 H\n0.853318 0.261995 0.957951 H\n0.963460 0.551378 0.224994 H\n0.153427 0.774481 0.909224 H\n0.161055 0.895926 0.048425 H\n0.871172 0.465605 0.755212 H\n0.739316 0.176507 0.568727 H\n0.604586 0.078735 0.162186 H\n0.985239 0.736664 0.977418 H\n0.617089 0.232524 0.168604 H\n0.026843 0.921851 0.788293 H\n0.782881 0.564479 0.434142 H\n0.739306 0.507593 0.545803 H\n0.866219 0.771808 0.751230 H\n0.520007 0.209874 0.469058 H\n0.381224 0.080274 0.342222 H\n0.316931 0.145501 0.474032 H\n0.398989 0.255083 0.386949 H\n0.600182 0.828880 0.578394 N\n0.893374 0.210147 0.004378 N\n0.112768 0.784552 0.994778 N\n0.402866 0.173515 0.418139 N\n0.840286 0.863485 0.127886 O\n0.603665 0.608154 0.669998 O\n0.552780 0.615599 0.101437 O\n0.719559 0.877349 0.903346 O\n0.676530 0.874877 0.320790 O\n0.315815 0.370473 0.667873 O\n0.285550 0.381569 0.086226 O\n0.442139 0.618772 0.882178 O\n0.545135 0.864960 0.097469 O\n0.396257 0.635262 0.294762 O\n0.026897 0.190673 0.274177 O\n0.018939 0.119895 0.632181 O\n0.268022 0.629158 0.076598 O\n0.185858 0.485539 0.515079 O\n0.152767 0.375455 0.854837 O\n0.376697 0.886381 0.293212 O\n0.327023 0.810481 0.806585 O\n0.273767 0.825604 0.524147 O\n0.019681 0.514962 0.272235 O\n0.988968 0.509846 0.752081 O\n0.731904 0.176670 0.481777 O\n0.644144 0.181628 0.218651 O\n0.624451 0.115461 0.703579 O\n0.850058 0.623857 0.139495 O\n0.816451 0.519083 0.487685 O\n0.726128 0.369759 0.919899 O\n0.987496 0.884755 0.358488 O\n0.984260 0.814272 0.749835 O\n0.608677 0.367718 0.703906 O\n0.451843 0.130669 0.900335 O\n0.556087 0.375453 0.116177 O\n0.714112 0.616686 0.913258 O\n0.691146 0.632814 0.328267 O\n0.326574 0.127717 0.678280 O\n0.260064 0.099910 0.092471 O\n0.441983 0.376642 0.895591 O\n0.401907 0.396636 0.330828 O\n0.155303 0.131689 0.864114 O\n",
"nsites": 89,
"nelements": 6,
"elements": [
"Na",
"V",
"Mo",
"H",
"N",
"O"
],
"chemical_system": "H-Mo-N-Na-O-V",
"density": 2.3305401562085835,
"density_atomic": 0.09610871153866754,
"volume": 926.034680677126,
"volume_molar": 6.265967635594723,
"formula_full": "Na2 V9 Mo1 H35 N4 O38",
"formula_reduced": "Na2V9MoH35(N2O19)2",
"formula_anonymous": "AB2C4D9E35F38",
"energy": -573.9581665200001,
"energy_per_atom": -6.448968163146068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -527.90616652,
"band_gap": 0.8195999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.988000Z",
"spacegroup": 1
},
{
"id": "mp-1198199",
"created_at": "2022-09-04T14:42:13.382742Z",
"structure_string": "Na4 V4 Ni2 H8 O12 F12\n1.0\n8.330764 0.000000 0.000000\n0.000000 5.330516 0.000000\n-0.228968 0.000000 10.635415\nNa V Ni H O F\n4 4 2 8 12 12\ndirect\n0.462370 0.950626 0.835862 Na\n0.537630 0.450626 0.664138 Na\n0.537630 0.049374 0.164138 Na\n0.462370 0.549374 0.335862 Na\n0.711050 0.528928 0.008242 V\n0.288950 0.028928 0.491758 V\n0.288950 0.471072 0.991758 V\n0.711050 0.971072 0.508242 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.841185 0.938020 0.786304 H\n0.158815 0.438020 0.713696 H\n0.158815 0.061980 0.213696 H\n0.841185 0.561980 0.286304 H\n0.004711 0.068210 0.761643 H\n0.995289 0.568210 0.738357 H\n0.995289 0.931790 0.238357 H\n0.004711 0.431790 0.261643 H\n0.956302 0.928352 0.808415 O\n0.043698 0.428352 0.691585 O\n0.043698 0.071648 0.191585 O\n0.956302 0.571648 0.308415 O\n0.854203 0.317283 0.986924 O\n0.145797 0.817283 0.513076 O\n0.145797 0.682717 0.013076 O\n0.854203 0.182717 0.486924 O\n0.804353 0.800099 0.046085 O\n0.195647 0.300099 0.453915 O\n0.195647 0.199901 0.953915 O\n0.804353 0.699901 0.546085 O\n0.520585 0.274483 0.970221 F\n0.479415 0.774483 0.529779 F\n0.479415 0.725517 0.029779 F\n0.520585 0.225517 0.470221 F\n0.669433 0.620070 0.837906 F\n0.330567 0.120070 0.662094 F\n0.330567 0.379930 0.162094 F\n0.669433 0.879930 0.337906 F\n0.666519 0.436985 0.179165 F\n0.333481 0.936985 0.320835 F\n0.333481 0.563015 0.820835 F\n0.666519 0.063015 0.679165 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Na",
"V",
"Ni",
"H",
"O",
"F"
],
"chemical_system": "F-H-Na-Ni-O-V",
"density": 2.9574235365867185,
"density_atomic": 0.08892845896388454,
"volume": 472.28975391395187,
"volume_molar": 6.771893756132331,
"formula_full": "Na4 V4 Ni2 H8 O12 F12",
"formula_reduced": "Na2V2NiH4(OF)6",
"formula_anonymous": "AB2C2D4E6F6",
"energy": -256.2547704,
"energy_per_atom": -6.1013040571428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.5847704,
"band_gap": 2.7461,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0963715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.989000Z",
"spacegroup": 14
},
{
"id": "mp-42599",
"created_at": "2022-09-04T14:42:12.227585Z",
"structure_string": "Na4 Y4 Ti4 Nb4 O24 F4\n1.0\n7.335220 0.000000 0.000000\n0.000000 7.335220 0.000000\n0.000000 0.000000 10.368825\nNa Y Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.000000 0.233974 0.500000 Na\n0.000000 0.766026 0.000000 Na\n0.233974 0.000000 0.250000 Na\n0.766026 0.000000 0.750000 Na\n0.500000 0.216296 0.500000 Y\n0.500000 0.783704 0.000000 Y\n0.783704 0.500000 0.750000 Y\n0.216296 0.500000 0.250000 Y\n0.266784 0.500000 0.750000 Ti\n0.500000 0.266784 0.000000 Ti\n0.733216 0.500000 0.250000 Ti\n0.500000 0.733216 0.500000 Ti\n0.739151 0.000000 0.250000 Nb\n0.000000 0.260849 0.000000 Nb\n0.000000 0.739151 0.500000 Nb\n0.260849 0.000000 0.750000 Nb\n0.050914 0.453896 0.866714 O\n0.250991 0.278228 0.075625 O\n0.453950 0.453950 0.875000 O\n0.546104 0.949086 0.383286 O\n0.546050 0.453950 0.125000 O\n0.546050 0.546050 0.375000 O\n0.721772 0.749009 0.174375 O\n0.721772 0.250991 0.325625 O\n0.749009 0.721772 0.575625 O\n0.949086 0.546104 0.366714 O\n0.949086 0.453896 0.133286 O\n0.935586 0.935586 0.375000 O\n0.050914 0.546104 0.633286 O\n0.064414 0.935586 0.625000 O\n0.064414 0.064414 0.875000 O\n0.278228 0.250991 0.674375 O\n0.250991 0.721772 0.424375 O\n0.278228 0.749009 0.825625 O\n0.453896 0.050914 0.883286 O\n0.453950 0.546050 0.625000 O\n0.453896 0.949086 0.616714 O\n0.546104 0.050914 0.116714 O\n0.749009 0.278228 0.924375 O\n0.935586 0.064414 0.125000 O\n0.747279 0.252721 0.625000 F\n0.252721 0.747279 0.125000 F\n0.252721 0.252721 0.375000 F\n0.747279 0.747279 0.875000 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Na",
"Y",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-Ti-Y",
"density": 4.377278013989206,
"density_atomic": 0.07886727655786521,
"volume": 557.899320483281,
"volume_molar": 7.635791449678795,
"formula_full": "Na4 Y4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaYTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -377.93276428,
"energy_per_atom": -8.589381006363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.59676428000006,
"band_gap": 2.718700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.130000Z",
"spacegroup": 91
},
{
"id": "mp-1220733",
"created_at": "2022-09-04T14:44:17.151198Z",
"structure_string": "Na2 Y2 Ti2 Nb2 O12 F2\n1.0\n-3.564021 3.766632 5.153737\n3.564021 -3.766632 5.153737\n3.564021 3.766632 -5.153737\nNa Y Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.920675 0.170675 0.750000 O\n0.318667 0.568667 0.750000 O\n0.935758 0.588349 0.767861 O\n0.320488 0.167896 0.732139 O\n0.935758 0.167896 0.347408 O\n0.320488 0.588349 0.152592 O\n0.079325 0.829325 0.250000 O\n0.681333 0.431333 0.250000 O\n0.064242 0.411651 0.232139 O\n0.679512 0.832104 0.267861 O\n0.064242 0.832104 0.652592 O\n0.679512 0.411651 0.847408 O\n0.632769 0.882769 0.750000 F\n0.367231 0.117231 0.250000 F\n",
"nsites": 22,
"nelements": 6,
"elements": [
"Na",
"Y",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-Ti-Y",
"density": 4.412190730839634,
"density_atomic": 0.07949631380119987,
"volume": 276.7423915405238,
"volume_molar": 7.575371073254852,
"formula_full": "Na2 Y2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaYTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -188.823818,
"energy_per_atom": -8.582900818181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.655818,
"band_gap": 2.7736,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.059000Z",
"spacegroup": 74
},
{
"id": "mp-1220722",
"created_at": "2022-09-04T14:47:54.968754Z",
"structure_string": "Na2 Yb2 Ti2 Nb2 O12 F2\n1.0\n-3.593720 3.755330 5.178886\n3.593720 -3.755330 5.178886\n3.593720 3.755330 -5.178886\nNa Yb Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.926378 0.176378 0.750000 O\n0.319419 0.569419 0.750000 O\n0.937677 0.579972 0.764514 O\n0.315458 0.173163 0.735486 O\n0.937677 0.173163 0.357705 O\n0.315458 0.579972 0.142295 O\n0.073622 0.823622 0.250000 O\n0.680581 0.430581 0.250000 O\n0.062323 0.420028 0.235486 O\n0.684542 0.826837 0.264514 O\n0.062323 0.826837 0.642295 O\n0.684542 0.420028 0.857705 O\n0.633754 0.883754 0.750000 F\n0.366246 0.116246 0.250000 F\n",
"nsites": 22,
"nelements": 6,
"elements": [
"Na",
"Yb",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-Ti-Yb",
"density": 5.36703794381446,
"density_atomic": 0.07869261818304298,
"volume": 279.568789398097,
"volume_molar": 7.652739099355164,
"formula_full": "Na2 Yb2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaYbTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -174.4759493,
"energy_per_atom": -7.930724968181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.3079493,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.877000Z",
"spacegroup": 74
},
{
"id": "mp-684861",
"created_at": "2022-09-04T14:46:09.099779Z",
"structure_string": "Na4 Yb4 Ti4 Nb4 O24 F4\n1.0\n7.329455 0.000000 0.000000\n0.000000 7.329455 0.000000\n0.000000 0.000000 10.391084\nNa Yb Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.500000 0.747328 0.500000 Na\n0.500000 0.252672 0.000000 Na\n0.747328 0.500000 0.250000 Na\n0.252672 0.500000 0.750000 Na\n0.000000 0.744239 0.500000 Yb\n0.000000 0.255761 0.000000 Yb\n0.255761 0.000000 0.750000 Yb\n0.744239 0.000000 0.250000 Yb\n0.000000 0.758423 0.000000 Ti\n0.241577 0.000000 0.250000 Ti\n0.758423 0.000000 0.750000 Ti\n0.000000 0.241577 0.500000 Ti\n0.500000 0.241506 0.500000 Nb\n0.500000 0.758494 0.000000 Nb\n0.758494 0.500000 0.750000 Nb\n0.241506 0.500000 0.250000 Nb\n0.554626 0.946685 0.868736 O\n0.765746 0.753410 0.678490 O\n0.950583 0.950583 0.875000 O\n0.053315 0.445374 0.381264 O\n0.049417 0.049417 0.375000 O\n0.049417 0.950583 0.125000 O\n0.246590 0.234254 0.571510 O\n0.246590 0.765746 0.928490 O\n0.234254 0.246590 0.178490 O\n0.445374 0.946685 0.131264 O\n0.445374 0.053315 0.368736 O\n0.441604 0.441604 0.375000 O\n0.558396 0.558396 0.875000 O\n0.554626 0.053315 0.631264 O\n0.558396 0.441604 0.625000 O\n0.753410 0.765746 0.071510 O\n0.765746 0.246590 0.821510 O\n0.753410 0.234254 0.428490 O\n0.950583 0.049417 0.625000 O\n0.946685 0.445374 0.618736 O\n0.946685 0.554626 0.881264 O\n0.053315 0.554626 0.118736 O\n0.234254 0.753410 0.321510 O\n0.441604 0.558396 0.125000 O\n0.242809 0.757191 0.625000 F\n0.757191 0.242809 0.125000 F\n0.757191 0.757191 0.375000 F\n0.242809 0.242809 0.875000 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Na",
"Yb",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-Ti-Yb",
"density": 5.375874555217658,
"density_atomic": 0.07882218240346836,
"volume": 558.218494570177,
"volume_molar": 7.640159884402049,
"formula_full": "Na4 Yb4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaYbTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -348.98424639,
"energy_per_atom": -7.931460145227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.64824639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9753906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.999000Z",
"spacegroup": 91
},
{
"id": "mp-1204092",
"created_at": "2022-09-04T14:46:03.009235Z",
"structure_string": "Na12 Zn6 B18 P12 H6 O76\n1.0\n5.921004 -10.255480 0.000000\n5.921004 10.255480 0.000000\n0.000000 0.000000 12.259744\nNa Zn B P H O\n12 6 18 12 6 76\ndirect\n0.288028 0.270815 0.707512 Na\n0.729185 0.017213 0.707512 Na\n0.982787 0.711972 0.707512 Na\n0.711972 0.729185 0.207512 Na\n0.270815 0.982787 0.207512 Na\n0.017213 0.288028 0.207512 Na\n0.333333 0.666667 0.363202 Na\n0.666667 0.333333 0.863202 Na\n0.666667 0.333333 0.351080 Na\n0.333333 0.666667 0.851080 Na\n0.000000 0.000000 0.950153 Na\n0.000000 0.000000 0.450153 Na\n0.994974 0.493830 0.452891 Zn\n0.506170 0.501144 0.452891 Zn\n0.498856 0.005026 0.452891 Zn\n0.005026 0.506170 0.952891 Zn\n0.493830 0.498856 0.952891 Zn\n0.501144 0.994974 0.952891 Zn\n0.955494 0.703678 0.303602 B\n0.296322 0.251816 0.303602 B\n0.748184 0.044506 0.303602 B\n0.044506 0.296322 0.803602 B\n0.703678 0.748184 0.803602 B\n0.251816 0.955494 0.803602 B\n0.909823 0.505853 0.198713 B\n0.494147 0.403970 0.198713 B\n0.596030 0.090177 0.198713 B\n0.090177 0.494147 0.698713 B\n0.505853 0.596030 0.698713 B\n0.403970 0.909823 0.698713 B\n0.039122 0.288908 0.602312 B\n0.711092 0.750213 0.602312 B\n0.249787 0.960878 0.602312 B\n0.960878 0.711092 0.102312 B\n0.288908 0.249787 0.102312 B\n0.750213 0.039122 0.102312 B\n0.187960 0.379712 0.418206 P\n0.620288 0.808248 0.418206 P\n0.191752 0.812040 0.418206 P\n0.812040 0.620288 0.918206 P\n0.379712 0.191752 0.918206 P\n0.808248 0.187960 0.918206 P\n0.803441 0.184695 0.492450 P\n0.815305 0.618746 0.492450 P\n0.381254 0.196559 0.492450 P\n0.196559 0.815305 0.992450 P\n0.184695 0.381254 0.992450 P\n0.618746 0.803441 0.992450 P\n0.832583 0.340960 0.117675 H\n0.659040 0.491623 0.117675 H\n0.508377 0.167417 0.117675 H\n0.167417 0.659040 0.617675 H\n0.340960 0.508377 0.617675 H\n0.491623 0.832583 0.617675 H\n0.113533 0.274742 0.509872 O\n0.725258 0.838790 0.509872 O\n0.161210 0.886467 0.509872 O\n0.886467 0.725258 0.009872 O\n0.274742 0.161210 0.009872 O\n0.838790 0.113533 0.009872 O\n0.103722 0.431666 0.368111 O\n0.568334 0.672056 0.368111 O\n0.327944 0.896278 0.368111 O\n0.896278 0.568334 0.868111 O\n0.431666 0.327944 0.868111 O\n0.672056 0.103722 0.868111 O\n0.932026 0.565247 0.299600 O\n0.434753 0.366779 0.299600 O\n0.633221 0.067974 0.299600 O\n0.067974 0.434753 0.799600 O\n0.565247 0.633221 0.799600 O\n0.366779 0.932026 0.799600 O\n0.060438 0.424817 0.602698 O\n0.575183 0.635620 0.602698 O\n0.364380 0.939562 0.602698 O\n0.939562 0.575183 0.102698 O\n0.424817 0.364380 0.102698 O\n0.635620 0.060438 0.102698 O\n0.907526 0.575909 0.539593 O\n0.424091 0.331617 0.539593 O\n0.668383 0.092474 0.539593 O\n0.092474 0.424091 0.039593 O\n0.575909 0.668383 0.039593 O\n0.331617 0.907526 0.039593 O\n0.204290 0.301855 0.322095 O\n0.698145 0.902435 0.322095 O\n0.097565 0.795710 0.322095 O\n0.795710 0.698145 0.822095 O\n0.301855 0.097565 0.822095 O\n0.902435 0.204290 0.822095 O\n0.898985 0.193436 0.585251 O\n0.806564 0.705548 0.585251 O\n0.294452 0.101015 0.585251 O\n0.101015 0.806564 0.085251 O\n0.193436 0.294452 0.085251 O\n0.705548 0.898985 0.085251 O\n0.083615 0.262907 0.703300 O\n0.737093 0.820708 0.703300 O\n0.179292 0.916385 0.703300 O\n0.916385 0.737093 0.203300 O\n0.262907 0.179292 0.203300 O\n0.820708 0.083615 0.203300 O\n0.825899 0.317381 0.456078 O\n0.682619 0.508518 0.456078 O\n0.491482 0.174101 0.456078 O\n0.174101 0.682619 0.956078 O\n0.317381 0.491482 0.956078 O\n0.508518 0.825899 0.956078 O\n0.852850 0.371436 0.194178 O\n0.628564 0.481414 0.194178 O\n0.518586 0.147150 0.194178 O\n0.147150 0.628564 0.694178 O\n0.371436 0.518586 0.694178 O\n0.481414 0.852850 0.694178 O\n0.170149 0.681235 0.461565 O\n0.318765 0.488914 0.461565 O\n0.511086 0.829851 0.461565 O\n0.829851 0.318765 0.961565 O\n0.681235 0.511086 0.961565 O\n0.488914 0.170149 0.961565 O\n0.836082 0.118488 0.394249 O\n0.881512 0.717594 0.394249 O\n0.282406 0.163918 0.394249 O\n0.163918 0.881512 0.894249 O\n0.118488 0.282406 0.894249 O\n0.717594 0.836082 0.894249 O\n0.000000 0.000000 0.750375 O\n0.000000 0.000000 0.250375 O\n0.333333 0.666667 0.163627 O\n0.666667 0.333333 0.663627 O\n",
"nsites": 130,
"nelements": 6,
"elements": [
"Na",
"Zn",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-Na-O-P-Zn",
"density": 2.739830545787156,
"density_atomic": 0.08731334139168186,
"volume": 1488.8904482171702,
"volume_molar": 6.897159888756376,
"formula_full": "Na12 Zn6 B18 P12 H6 O76",
"formula_reduced": "Na6Zn3B9P6H3O38",
"formula_anonymous": "A3B3C6D6E9F38",
"energy": -916.77813604,
"energy_per_atom": -7.052139508000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.56613604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6573803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.313000Z",
"spacegroup": 173
},
{
"id": "mp-1221349",
"created_at": "2022-09-04T14:42:45.085064Z",
"structure_string": "Na6 Zn4 Cu2 H16 S8 O34\n1.0\n-7.459896 0.000000 1.373704\n0.063577 0.000000 -7.888714\n0.000000 -14.281226 0.000000\nNa Zn Cu H S O\n6 4 2 16 8 34\ndirect\n0.608080 0.292661 0.748767 Na\n0.391920 0.707339 0.248767 Na\n0.064916 0.329018 0.610003 Na\n0.935084 0.670982 0.110003 Na\n0.968332 0.688609 0.400184 Na\n0.031668 0.311391 0.900184 Na\n0.257335 0.835351 0.612294 Zn\n0.742665 0.164649 0.112294 Zn\n0.744994 0.166220 0.388815 Zn\n0.255006 0.833780 0.888815 Zn\n0.789928 0.776886 0.749281 Cu\n0.210072 0.223114 0.249281 Cu\n0.196395 0.060573 0.479465 H\n0.803605 0.939427 0.979465 H\n0.800575 0.938785 0.519718 H\n0.199425 0.061215 0.019718 H\n0.314129 0.943374 0.431406 H\n0.685871 0.056626 0.931406 H\n0.686934 0.058178 0.569125 H\n0.313066 0.941822 0.069125 H\n0.354953 0.626833 0.484781 H\n0.645047 0.373167 0.984781 H\n0.647021 0.374316 0.514387 H\n0.352979 0.625684 0.014387 H\n0.541119 0.698826 0.537979 H\n0.458881 0.301174 0.037979 H\n0.460849 0.302508 0.461412 H\n0.539151 0.697492 0.961412 H\n0.841001 0.634196 0.617305 S\n0.158999 0.365804 0.117305 S\n0.158824 0.365811 0.381108 S\n0.841176 0.634189 0.881108 S\n0.008590 0.021863 0.750607 S\n0.991410 0.978137 0.250607 S\n0.539692 0.899943 0.750362 S\n0.460308 0.100057 0.250362 S\n0.221359 0.283133 0.468740 O\n0.778641 0.716867 0.968740 O\n0.776425 0.715482 0.529484 O\n0.223575 0.284518 0.029484 O\n0.125472 0.028124 0.663544 O\n0.874528 0.971876 0.163544 O\n0.874250 0.971459 0.337644 O\n0.125750 0.028541 0.837644 O\n0.041384 0.634042 0.601987 O\n0.958616 0.365958 0.101987 O\n0.959330 0.371212 0.395132 O\n0.040670 0.628788 0.895132 O\n0.529775 0.010441 0.663172 O\n0.470225 0.989559 0.163172 O\n0.468671 0.988083 0.336927 O\n0.531329 0.011917 0.836927 O\n0.408429 0.681327 0.543766 O\n0.591571 0.318673 0.043766 O\n0.593318 0.324876 0.454214 O\n0.406682 0.675124 0.954214 O\n0.355373 0.774458 0.750789 O\n0.644627 0.225542 0.250789 O\n0.217200 0.939273 0.478761 O\n0.782800 0.060727 0.978761 O\n0.781143 0.060372 0.520590 O\n0.218857 0.939628 0.020590 O\n0.931745 0.183723 0.751006 O\n0.068255 0.816277 0.251006 O\n0.753373 0.445107 0.617743 O\n0.246627 0.554893 0.117743 O\n0.251100 0.554227 0.380728 O\n0.748900 0.445773 0.880728 O\n0.328193 0.370625 0.704972 O\n0.671807 0.629375 0.204972 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Na",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Na-O-S-Zn",
"density": 2.658033544780745,
"density_atomic": 0.08341392665021627,
"volume": 839.1884042761163,
"volume_molar": 7.21958670672937,
"formula_full": "Na6 Zn4 Cu2 H16 S8 O34",
"formula_reduced": "Na3Zn2CuH8S4O17",
"formula_anonymous": "AB2C3D4E8F17",
"energy": -382.85973057,
"energy_per_atom": -5.469424722428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.50173057,
"band_gap": 0.305,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9975797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.357000Z",
"spacegroup": 4
},
{
"id": "mp-1205165",
"created_at": "2022-09-04T14:47:27.976616Z",
"structure_string": "Na2 Zn8 H12 S2 Cl2 O32\n1.0\n-4.273855 -7.495808 0.011414\n-4.114997 7.403039 -0.031711\n-0.030748 0.036700 -12.378618\nNa Zn H S Cl O\n2 8 12 2 2 32\ndirect\n0.673069 0.374926 0.527379 Na\n0.326931 0.625074 0.472621 Na\n0.418428 0.133244 0.003045 Zn\n0.871149 0.284414 0.004802 Zn\n0.714920 0.584121 0.006160 Zn\n0.581572 0.866756 0.996955 Zn\n0.128851 0.715586 0.995198 Zn\n0.285080 0.415879 0.993840 Zn\n0.003164 0.999603 0.140634 Zn\n0.996836 0.000397 0.859366 Zn\n0.621249 0.097220 0.153420 H\n0.904666 0.520041 0.155827 H\n0.468884 0.370159 0.155311 H\n0.378751 0.902780 0.846580 H\n0.095334 0.479959 0.844173 H\n0.531116 0.629841 0.844689 H\n0.235316 0.917234 0.165381 H\n0.087620 0.321530 0.164603 H\n0.682485 0.764812 0.165630 H\n0.764684 0.082766 0.834619 H\n0.912380 0.678470 0.835397 H\n0.317515 0.235188 0.834370 H\n0.657357 0.328730 0.767254 S\n0.342643 0.671270 0.232746 S\n0.014351 0.004678 0.319385 Cl\n0.985649 0.995322 0.680615 Cl\n0.625487 0.102987 0.074808 O\n0.896558 0.519768 0.077262 O\n0.476719 0.374290 0.076736 O\n0.374513 0.897013 0.925192 O\n0.103442 0.480232 0.922738 O\n0.523281 0.625710 0.923264 O\n0.190517 0.940349 0.096732 O\n0.060457 0.251887 0.096159 O\n0.751865 0.809795 0.096920 O\n0.809483 0.059651 0.903268 O\n0.939543 0.748113 0.903841 O\n0.248135 0.190205 0.903080 O\n0.661325 0.333999 0.890929 O\n0.338675 0.666001 0.109071 O\n0.657010 0.161867 0.731174 O\n0.819202 0.498393 0.724212 O\n0.490774 0.322776 0.727772 O\n0.342990 0.838133 0.268826 O\n0.180798 0.501607 0.275788 O\n0.509226 0.677224 0.272228 O\n0.651818 0.307642 0.283269 O\n0.804972 0.394139 0.337250 O\n0.507529 0.284788 0.332278 O\n0.348182 0.692358 0.716731 O\n0.195028 0.605861 0.662750 O\n0.492471 0.715212 0.667722 O\n0.277734 0.073691 0.510350 O\n0.811758 0.106269 0.491332 O\n0.013979 0.813407 0.504246 O\n0.722266 0.926309 0.489650 O\n0.188242 0.893731 0.508668 O\n0.986021 0.186593 0.495754 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Na",
"Zn",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-H-Na-O-S-Zn",
"density": 2.6371589175858414,
"density_atomic": 0.07498739253391641,
"volume": 773.463352173059,
"volume_molar": 8.030870999116575,
"formula_full": "Na2 Zn8 H12 S2 Cl2 O32",
"formula_reduced": "NaZn4H6SClO16",
"formula_anonymous": "ABCD4E6F16",
"energy": -299.15016452,
"energy_per_atom": -5.157761457241379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.16616452,
"band_gap": 0.0113999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.226000Z",
"spacegroup": 2
}
]
}