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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=40",
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"results": [
{
"id": "mp-1175979",
"created_at": "2022-09-04T14:39:23.207803Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.129949 0.000000 0.000000\n2.394358 7.312153 0.000000\n0.828262 0.787902 7.708611\nLi Mn Co O\n9 2 5 16\ndirect\n0.502259 0.939885 0.192958 Li\n0.500523 0.557144 0.324624 Li\n0.507334 0.807198 0.564727 Li\n0.499529 0.447996 0.671579 Li\n0.501198 0.686005 0.934560 Li\n0.496886 0.313352 0.062912 Li\n0.492947 0.188003 0.439356 Li\n0.497121 0.062216 0.810091 Li\n0.000877 0.502533 0.496785 Li\n0.995342 0.000891 0.002934 Mn\n0.003823 0.623216 0.126186 Mn\n0.991682 0.257555 0.259350 Co\n0.004535 0.868459 0.380078 Co\n0.997103 0.126215 0.622956 Co\n0.004028 0.739286 0.742707 Co\n0.003437 0.374764 0.866249 Co\n0.217773 0.153997 0.036057 O\n0.223282 0.788157 0.146566 O\n0.229990 0.034210 0.403740 O\n0.243295 0.669467 0.533558 O\n0.217523 0.910307 0.794616 O\n0.229008 0.536884 0.914503 O\n0.230933 0.420558 0.263898 O\n0.226571 0.274606 0.667811 O\n0.780549 0.720691 0.329015 O\n0.764092 0.329879 0.460178 O\n0.767018 0.596900 0.727787 O\n0.770215 0.203787 0.854370 O\n0.778336 0.474352 0.089931 O\n0.771685 0.088231 0.207558 O\n0.771125 0.965448 0.594568 O\n0.779982 0.837812 0.977791 O\n",
"nsites": 32,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.151966366377502,
"density_atomic": 0.11066633574913401,
"volume": 289.1574911501523,
"volume_molar": 5.441709729733348,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.46214481,
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"total_magnetization": 3.7e-06,
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"updated_at": "2021-11-28T01:34:35.416000Z",
"spacegroup": 1
},
{
"id": "mp-680260",
"created_at": "2022-09-04T14:39:23.266905Z",
"structure_string": "Ti45 Se16\n1.0\n3.449992 -0.000118 -0.326032\n-0.045779 16.452829 -0.472733\n-0.059462 0.023887 17.786593\nTi Se\n45 16\ndirect\n0.272082 0.343642 0.544038 Ti\n0.658624 0.932465 0.315007 Ti\n0.648011 0.530293 0.287668 Ti\n0.622681 0.332741 0.243109 Ti\n0.440853 0.440657 0.880934 Ti\n0.358548 0.470068 0.713078 Ti\n0.381169 0.667896 0.756511 Ti\n0.473383 0.631721 0.942270 Ti\n0.567851 0.165725 0.134175 Ti\n0.965648 0.955208 0.926487 Ti\n0.733436 0.657964 0.456053 Ti\n0.561692 0.558872 0.118842 Ti\n0.697818 0.099882 0.400997 Ti\n0.134378 0.066220 0.268462 Ti\n0.740246 0.860882 0.473486 Ti\n0.302717 0.900804 0.598986 Ti\n0.782087 0.019702 0.561967 Ti\n0.184938 0.251365 0.372788 Ti\n0.782024 0.485622 0.559007 Ti\n0.183947 0.795530 0.359799 Ti\n0.262028 0.139767 0.526533 Ti\n0.994819 0.796265 0.986150 Ti\n0.092357 0.875056 0.178633 Ti\n0.000769 0.500121 0.999669 Ti\n0.897653 0.336388 0.793906 Ti\n0.912761 0.125263 0.821081 Ti\n0.915658 0.550664 0.827504 Ti\n0.088223 0.449430 0.172967 Ti\n0.523201 0.908822 0.042390 Ti\n0.435002 0.834475 0.865738 Ti\n0.528904 0.368709 0.057756 Ti\n0.554731 0.753876 0.104718 Ti\n0.293221 0.614649 0.579614 Ti\n0.106672 0.663323 0.206116 Ti\n0.821458 0.205706 0.639975 Ti\n0.447315 0.246110 0.895126 Ti\n0.007373 0.203530 0.013517 Ti\n0.868313 0.934692 0.730169 Ti\n0.711706 0.386290 0.420649 Ti\n0.223617 0.515476 0.440904 Ti\n0.344974 0.068765 0.683853 Ti\n0.218809 0.980607 0.437200 Ti\n0.480250 0.091335 0.956440 Ti\n0.817958 0.749450 0.627750 Ti\n0.038417 0.045042 0.072395 Ti\n0.029395 0.650241 0.054005 Se\n0.179616 0.636394 0.347170 Se\n0.376481 0.218502 0.749891 Se\n0.638736 0.184352 0.278979 Se\n0.972623 0.349580 0.946172 Se\n0.263599 0.758323 0.518521 Se\n0.589437 0.997881 0.174861 Se\n0.070873 0.288873 0.140507 Se\n0.364239 0.816545 0.721096 Se\n0.161505 0.415381 0.318544 Se\n0.843720 0.584734 0.681752 Se\n0.628981 0.781879 0.249919 Se\n0.827394 0.364680 0.653012 Se\n0.739463 0.242646 0.482073 Se\n0.414655 0.002713 0.823807 Se\n0.932009 0.711228 0.859153 Se\n",
"nsites": 61,
"nelements": 2,
"elements": [
"Ti",
"Se"
],
"chemical_system": "Se-Ti",
"density": 5.622256430896448,
"density_atomic": 0.06043642261296545,
"volume": 1009.3251281705354,
"volume_molar": 9.964422941718043,
"formula_full": "Ti45 Se16",
"formula_reduced": "Ti45Se16",
"formula_anonymous": "A16B45",
"energy": -458.75138198,
"energy_per_atom": -7.520514458688525,
"energy_above_hull": null,
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"energy_uncorrected": -451.19938198,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.171000Z",
"spacegroup": 1
},
{
"id": "mp-1041662",
"created_at": "2022-09-04T14:39:23.317874Z",
"structure_string": "Te1 W2 O8\n1.0\n5.186353 0.000000 0.000000\n-1.474814 5.845876 0.000000\n-0.147724 -2.558766 5.722129\nTe W O\n1 2 8\ndirect\n0.960514 0.041537 0.219313 Te\n0.725975 0.613208 0.410334 W\n0.222101 0.557694 0.030676 W\n0.653745 0.813408 0.675229 O\n0.817702 0.380398 0.487767 O\n0.611859 0.796611 0.186660 O\n0.881954 0.405277 0.065899 O\n0.141987 0.829363 0.977063 O\n0.276408 0.367446 0.757230 O\n0.367915 0.424828 0.242597 O\n0.064795 0.866845 0.402863 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Te",
"W",
"O"
],
"chemical_system": "O-Te-W",
"density": 5.9656755197626214,
"density_atomic": 0.06340497984357982,
"volume": 173.487950428137,
"volume_molar": 9.497898705837665,
"formula_full": "Te1 W2 O8",
"formula_reduced": "Te(WO4)2",
"formula_anonymous": "AB2C8",
"energy": -88.56889172,
"energy_per_atom": -8.051717429090909,
"energy_above_hull": null,
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"energy_uncorrected": -74.19689172,
"band_gap": 2.3586,
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"total_magnetization": 0.0005145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.752000Z",
"spacegroup": 1
},
{
"id": "mp-1349923",
"created_at": "2022-09-04T14:39:23.288004Z",
"structure_string": "Zn6 Sb12 O24\n1.0\n6.523112 0.000000 0.000000\n3.250855 6.402458 0.000000\n0.350322 0.092625 17.134622\nZn Sb O\n6 12 24\ndirect\n0.600247 0.212222 0.083402 Zn\n0.441549 0.673464 0.339881 Zn\n0.117128 0.206237 0.165417 Zn\n0.721454 0.248316 0.652050 Zn\n0.571435 0.484860 0.496494 Zn\n0.835931 0.870850 0.792222 Zn\n0.129559 0.739043 0.177000 Sb\n0.016166 0.428998 0.357869 Sb\n0.049327 0.332589 0.995933 Sb\n0.631613 0.725324 0.171308 Sb\n0.519232 0.006349 0.534102 Sb\n0.306862 0.898135 0.717650 Sb\n0.045632 0.997483 0.464231 Sb\n0.779076 0.405501 0.826496 Sb\n0.677470 0.066808 0.298720 Sb\n0.340175 0.329002 0.822356 Sb\n0.982250 0.564448 0.626925 Sb\n0.310817 0.765153 0.941382 Sb\n0.271347 0.312185 0.077542 O\n0.992974 0.411664 0.243544 O\n0.876573 0.246421 0.074062 O\n0.672975 0.995579 0.161886 O\n0.719685 0.431827 0.391077 O\n0.427511 0.578619 0.232816 O\n0.283919 0.062287 0.621630 O\n0.624239 0.807801 0.285804 O\n0.295701 0.710110 0.443107 O\n0.292850 0.910191 0.139480 O\n0.181083 0.122605 0.384424 O\n0.010972 0.931110 0.267026 O\n0.957151 0.069302 0.731428 O\n0.799790 0.866907 0.599362 O\n0.750517 0.482803 0.590311 O\n0.491307 0.042360 0.770864 O\n0.584877 0.289241 0.896484 O\n0.798692 0.959495 0.409571 O\n0.532450 0.421319 0.748595 O\n0.529513 0.269195 0.558223 O\n0.243430 0.067473 0.941060 O\n0.123474 0.759728 0.853986 O\n0.866759 0.608178 0.737257 O\n0.596293 0.688819 0.877021 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 5.192154511269011,
"density_atomic": 0.05869122698068615,
"volume": 715.6095069169567,
"volume_molar": 10.260717094876442,
"formula_full": "Zn6 Sb12 O24",
"formula_reduced": "Zn(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -244.91410566,
"energy_per_atom": -5.83128823,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:24.694000Z",
"spacegroup": 1
},
{
"id": "mp-1178251",
"created_at": "2022-09-04T14:39:23.365589Z",
"structure_string": "Fe5 O1 F11\n1.0\n-5.217055 -0.043385 0.024186\n2.543858 -4.929014 -0.004471\n0.125487 -2.887979 8.718122\nFe O F\n5 1 11\ndirect\n0.819460 0.581017 0.397735 Fe\n0.530588 0.065613 0.139035 Fe\n0.502247 0.986225 0.499907 Fe\n0.034946 0.090032 0.662723 Fe\n0.268699 0.562391 0.912598 Fe\n0.918939 0.263800 0.491830 O\n0.957486 0.308738 0.085685 F\n0.037042 0.319178 0.792888 F\n0.452507 0.304723 0.594272 F\n0.532590 0.280709 0.277752 F\n0.469180 0.326496 0.967745 F\n0.581287 0.792838 0.727338 F\n0.593661 0.813684 0.335104 F\n0.525350 0.810183 0.026094 F\n0.122808 0.830817 0.203129 F\n0.067161 0.821145 0.543656 F\n0.098411 0.816724 0.841700 F\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 3.7202609757435887,
"density_atomic": 0.07553782950963209,
"volume": 225.05279950931435,
"volume_molar": 7.972350806336176,
"formula_full": "Fe5 O1 F11",
"formula_reduced": "Fe5OF11",
"formula_anonymous": "AB5C11",
"energy": -109.90022595,
"energy_per_atom": -6.464719173529412,
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"updated_at": "2021-11-28T01:34:33.108000Z",
"spacegroup": 1
},
{
"id": "mp-685105",
"created_at": "2022-09-04T14:39:23.445387Z",
"structure_string": "Si3 O12\n1.0\n5.026546 0.055076 0.751820\n-2.418496 4.314805 -0.700945\n1.609741 -0.757012 10.906544\nSi O\n3 12\ndirect\n0.344035 0.581490 0.656630 Si\n0.384964 0.732890 0.006093 Si\n0.394642 0.961926 0.546775 Si\n0.280330 0.968386 0.413087 O\n0.178241 0.637937 0.829583 O\n0.632929 0.903494 0.612957 O\n0.713172 0.806584 0.017811 O\n0.375228 0.272954 0.640824 O\n0.675754 0.571974 0.285197 O\n0.787134 0.569821 0.171760 O\n0.179660 0.748101 0.151395 O\n0.390828 0.936759 0.896666 O\n0.599506 0.024483 0.393776 O\n0.108835 0.615656 0.592637 O\n0.164740 0.417545 0.901477 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 1.9821639237898678,
"density_atomic": 0.06481574883220495,
"volume": 231.42523646269996,
"volume_molar": 9.291168995964423,
"formula_full": "Si3 O12",
"formula_reduced": "SiO4",
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"energy": -93.06309102,
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"updated_at": "2021-11-28T01:34:28.541000Z",
"spacegroup": 1
},
{
"id": "mp-1073950",
"created_at": "2022-09-04T14:39:23.456093Z",
"structure_string": "Mg12 Si10\n1.0\n4.146543 0.000000 0.000000\n-0.094885 6.861848 0.000000\n-1.479532 -2.243981 14.948058\nMg Si\n12 10\ndirect\n0.244577 0.427650 0.942264 Mg\n0.507984 0.384692 0.501035 Mg\n0.084538 0.247844 0.646703 Mg\n0.945056 0.509337 0.351444 Mg\n0.335428 0.441843 0.166951 Mg\n0.679512 0.302409 0.809970 Mg\n0.046616 0.726068 0.580101 Mg\n0.971582 0.048838 0.421256 Mg\n0.793670 0.628945 0.051221 Mg\n0.683247 0.799625 0.883017 Mg\n0.319768 0.936791 0.105830 Mg\n0.783254 0.175576 0.021173 Mg\n0.487296 0.739783 0.447681 Si\n0.540901 0.026078 0.554215 Si\n0.153802 0.003794 0.797050 Si\n0.879344 0.787312 0.220810 Si\n0.418115 0.214450 0.311819 Si\n0.590091 0.566647 0.685679 Si\n0.140332 0.589922 0.783021 Si\n0.869843 0.163389 0.208205 Si\n0.413834 0.842121 0.305097 Si\n0.611332 0.940545 0.701848 Si\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.2352387922566352,
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"volume": 425.3163138577758,
"volume_molar": 11.642339588981203,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -70.52510365,
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"spacegroup": 1
},
{
"id": "mp-1229066",
"created_at": "2022-09-04T14:39:23.530535Z",
"structure_string": "Ag1 Mo6 Se4 S4\n1.0\n6.623526 0.000000 0.000000\n-0.136835 6.674173 0.000000\n-0.200871 -0.125112 6.700627\nAg Mo Se S\n1 6 4 4\ndirect\n0.999451 0.000013 0.998405 Ag\n0.559177 0.227752 0.413170 Mo\n0.411819 0.552149 0.229864 Mo\n0.216347 0.404402 0.558273 Mo\n0.443672 0.777471 0.587581 Mo\n0.588407 0.443073 0.776233 Mo\n0.786671 0.587138 0.444961 Mo\n0.627061 0.875779 0.254387 Se\n0.251847 0.622516 0.876396 Se\n0.218219 0.218834 0.225575 Se\n0.780119 0.777158 0.774731 Se\n0.133713 0.719642 0.390930 S\n0.388777 0.130862 0.721740 S\n0.725926 0.388677 0.133068 S\n0.868794 0.274534 0.614685 S\n",
"nsites": 15,
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"elements": [
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"Se",
"S"
],
"chemical_system": "Ag-Mo-S-Se",
"density": 6.321282139292223,
"density_atomic": 0.050639465249960575,
"volume": 296.2116587518996,
"volume_molar": 11.892188691713502,
"formula_full": "Ag1 Mo6 Se4 S4",
"formula_reduced": "AgMo6(SeS)4",
"formula_anonymous": "AB4C4D6",
"energy": -110.33191561,
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},
{
"id": "mp-1247634",
"created_at": "2022-09-04T14:39:23.575307Z",
"structure_string": "Ca16 Ti4 Mn12 O40\n1.0\n-0.108137 0.001642 5.592687\n11.042720 -0.060804 -0.220552\n-0.080668 15.632162 -0.002640\nCa Ti Mn O\n16 4 12 40\ndirect\n0.060008 0.979452 0.119643 Ca\n0.042810 0.982909 0.619750 Ca\n0.967339 0.541223 0.123883 Ca\n0.964807 0.549820 0.625860 Ca\n0.994720 0.515242 0.371575 Ca\n0.957243 0.523875 0.869355 Ca\n0.019401 0.959985 0.388348 Ca\n0.015976 0.953136 0.878077 Ca\n0.459693 0.246821 0.394897 Ca\n0.525471 0.244196 0.884729 Ca\n0.529704 0.761364 0.380534 Ca\n0.491619 0.731755 0.864363 Ca\n0.461368 0.227790 0.121668 Ca\n0.478434 0.225910 0.619852 Ca\n0.508793 0.763610 0.126913 Ca\n0.520563 0.783339 0.620603 Ca\n0.530845 0.986314 0.994305 Ti\n0.034584 0.241082 0.978866 Ti\n0.894174 0.262090 0.241857 Ti\n0.555513 0.991732 0.254212 Ti\n0.517077 0.002475 0.497980 Mn\n0.447113 0.500005 0.993799 Mn\n0.473086 0.504170 0.494508 Mn\n0.022052 0.233713 0.516824 Mn\n0.982746 0.742532 0.001126 Mn\n0.006337 0.747402 0.501951 Mn\n0.907209 0.273425 0.737764 Mn\n0.015568 0.747915 0.248116 Mn\n0.007429 0.756402 0.749010 Mn\n0.534255 0.001807 0.755631 Mn\n0.514096 0.502262 0.254756 Mn\n0.495067 0.504839 0.743361 Mn\n0.194095 0.569751 0.248483 O\n0.188288 0.593934 0.758078 O\n0.736476 0.385166 0.185090 O\n0.707514 0.399992 0.671774 O\n0.825339 0.918157 0.229681 O\n0.839204 0.907340 0.740097 O\n0.605860 0.170574 0.258787 O\n0.590071 0.175790 0.754108 O\n0.711830 0.656008 0.230666 O\n0.709363 0.658257 0.728032 O\n0.309729 0.868634 0.262303 O\n0.299003 0.861826 0.780272 O\n0.292267 0.354145 0.515752 O\n0.234592 0.354183 0.034349 O\n0.300732 0.854607 0.483691 O\n0.324409 0.859890 0.977346 O\n0.728606 0.199595 0.010703 O\n0.702741 0.163768 0.502389 O\n0.676620 0.627820 0.034187 O\n0.702434 0.637472 0.522549 O\n0.811043 0.901540 0.013856 O\n0.800308 0.891827 0.514019 O\n0.230719 0.099512 0.472330 O\n0.224154 0.109302 0.971458 O\n0.182183 0.596577 0.493805 O\n0.156672 0.597054 0.986799 O\n0.605396 0.988183 0.369697 O\n0.615286 0.021554 0.880375 O\n0.593353 0.453796 0.379434 O\n0.556337 0.458922 0.870776 O\n0.473801 0.011615 0.119126 O\n0.462052 0.998793 0.634667 O\n0.079181 0.179449 0.169880 O\n0.073620 0.193764 0.642675 O\n0.085223 0.756008 0.123011 O\n0.086410 0.758748 0.628144 O\n0.051643 0.302093 0.339661 O\n0.004654 0.297647 0.868576 O\n0.948297 0.745493 0.371663 O\n0.912856 0.743096 0.877329 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.668514665209405,
"density_atomic": 0.07460998296510457,
"volume": 965.0183144214727,
"volume_molar": 8.07149461864451,
"formula_full": "Ca16 Ti4 Mn12 O40",
"formula_reduced": "Ca4TiMn3O10",
"formula_anonymous": "AB3C4D10",
"energy": -573.77303845,
"energy_per_atom": -7.969069978472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.27703845,
"band_gap": 0.0028999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.003358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.409000Z",
"spacegroup": 1
},
{
"id": "mp-1977436",
"created_at": "2022-09-04T14:39:23.591487Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n4.292147 4.943016 -1.464345\n-5.490317 5.286047 1.449148\n-0.010097 -0.013758 8.705237\nLi Mn Co O\n14 8 2 24\ndirect\n0.251102 0.252216 0.833692 Li\n0.748525 0.748660 0.829856 Li\n0.372711 0.886561 0.911741 Li\n0.870081 0.379943 0.908689 Li\n0.625147 0.116434 0.748998 Li\n0.131458 0.616064 0.753745 Li\n0.629505 0.132052 0.078850 Li\n0.116325 0.624265 0.075296 Li\n0.370748 0.868580 0.589121 Li\n0.868226 0.369245 0.591525 Li\n0.631823 0.131687 0.422666 Li\n0.131482 0.621103 0.422177 Li\n0.372493 0.873233 0.250727 Li\n0.869830 0.375880 0.249161 Li\n0.504503 0.501438 0.998328 Mn\n0.996502 0.001299 0.996068 Mn\n0.000288 0.998597 0.668581 Mn\n0.499979 0.498966 0.666975 Mn\n0.751466 0.750648 0.160489 Mn\n0.249558 0.251813 0.162852 Mn\n0.250129 0.250435 0.505138 Mn\n0.750688 0.747874 0.504120 Mn\n0.501949 0.498664 0.334974 Co\n0.998335 0.002752 0.334594 Co\n0.561013 0.336585 0.873209 O\n0.061699 0.835365 0.871489 O\n0.442641 0.665028 0.795831 O\n0.937415 0.164156 0.796973 O\n0.280725 0.065064 0.046098 O\n0.792371 0.570129 0.046124 O\n0.713942 0.931330 0.621638 O\n0.213174 0.435073 0.624245 O\n0.286544 0.066356 0.697290 O\n0.788950 0.561280 0.697743 O\n0.709764 0.931854 0.970205 O\n0.218222 0.443173 0.972030 O\n0.563225 0.319801 0.554423 O\n0.062131 0.830078 0.547725 O\n0.468536 0.689828 0.118217 O\n0.935697 0.170243 0.118006 O\n0.285668 0.068702 0.368487 O\n0.808029 0.586240 0.366718 O\n0.708238 0.924648 0.291788 O\n0.195125 0.417051 0.296279 O\n0.565605 0.325181 0.195213 O\n0.039181 0.817180 0.193318 O\n0.435697 0.676152 0.469927 O\n0.933555 0.171097 0.468663 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9773777949356606,
"density_atomic": 0.1107056514394367,
"volume": 433.5822008712823,
"volume_molar": 5.439777176411368,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.03325629,
"energy_per_atom": -6.917359506041667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.92525629,
"band_gap": 0.314,
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"total_magnetization": 3.7533703,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.507000Z",
"spacegroup": 1
},
{
"id": "mp-1074830",
"created_at": "2022-09-04T14:39:23.602086Z",
"structure_string": "Mg14 Si8\n1.0\n-5.547042 0.000000 0.000000\n-0.066404 -6.140630 0.000000\n2.600625 1.597807 12.861216\nMg Si\n14 8\ndirect\n0.983884 0.733359 0.818660 Mg\n0.141418 0.228639 0.752668 Mg\n0.690246 0.909871 0.617212 Mg\n0.567870 0.425484 0.666558 Mg\n0.042627 0.404988 0.004376 Mg\n0.783630 0.709962 0.395864 Mg\n0.248950 0.662586 0.233107 Mg\n0.820373 0.218179 0.457298 Mg\n0.526438 0.547826 0.911389 Mg\n0.424083 0.080724 0.959175 Mg\n0.967720 0.915630 0.043570 Mg\n0.378629 0.176221 0.230268 Mg\n0.307052 0.499671 0.448752 Mg\n0.321053 0.994508 0.425947 Mg\n0.528824 0.821604 0.110938 Si\n0.450435 0.834596 0.769860 Si\n0.718187 0.159284 0.822602 Si\n0.919191 0.358741 0.264155 Si\n0.593815 0.435386 0.114071 Si\n0.169069 0.895209 0.596538 Si\n0.027014 0.531329 0.611097 Si\n0.889592 0.967305 0.249602 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1414393018190943,
"density_atomic": 0.05021879232612935,
"volume": 438.08301595801566,
"volume_molar": 11.991807212111349,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -64.26701246,
"energy_per_atom": -2.921227839090909,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -64.83501246,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0019051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.673000Z",
"spacegroup": 1
},
{
"id": "mp-758409",
"created_at": "2022-09-04T14:39:23.684676Z",
"structure_string": "Li5 Cr2 Fe3 P6 O24\n1.0\n8.431176 0.000000 0.000000\n4.010289 7.612641 0.000000\n4.197887 2.629365 7.295484\nLi Cr Fe P O\n5 2 3 6 24\ndirect\n0.246320 0.643724 0.856807 Li\n0.805479 0.330154 0.150022 Li\n0.336531 0.147823 0.818962 Li\n0.142575 0.814856 0.329921 Li\n0.153729 0.160379 0.169276 Li\n0.994570 0.004656 0.002579 Cr\n0.505993 0.501277 0.494329 Cr\n0.852521 0.859588 0.850386 Fe\n0.647934 0.644555 0.643228 Fe\n0.355162 0.344121 0.344212 Fe\n0.943342 0.547141 0.249769 P\n0.554902 0.241891 0.952308 P\n0.248328 0.942936 0.544917 P\n0.744728 0.044911 0.461415 P\n0.446031 0.742341 0.034270 P\n0.052258 0.464049 0.745951 P\n0.896158 0.533917 0.666383 O\n0.661008 0.895502 0.513604 O\n0.948389 0.737858 0.084604 O\n0.470278 0.674765 0.890072 O\n0.962500 0.400017 0.189723 O\n0.748331 0.576882 0.407166 O\n0.753551 0.086953 0.933371 O\n0.569539 0.409651 0.767456 O\n0.803615 0.010614 0.617089 O\n0.403446 0.743431 0.581092 O\n0.907056 0.050886 0.275560 O\n0.614683 0.802441 0.982546 O\n0.399828 0.177042 0.982189 O\n0.097207 0.921520 0.741415 O\n0.595961 0.248031 0.423893 O\n0.187944 0.965557 0.398014 O\n0.424685 0.591034 0.230460 O\n0.254699 0.905547 0.050743 O\n0.255114 0.427897 0.597519 O\n0.034092 0.610321 0.810921 O\n0.516412 0.298543 0.111652 O\n0.047387 0.271609 0.902902 O\n0.310491 0.105986 0.501261 O\n0.107224 0.496592 0.315011 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Li-O-P",
"density": 3.106744362966798,
"density_atomic": 0.08542448654708973,
"volume": 468.2498147407681,
"volume_molar": 7.04966573803207,
"formula_full": "Li5 Cr2 Fe3 P6 O24",
"formula_reduced": "Li5Cr2Fe3(PO4)6",
"formula_anonymous": "A2B3C5D6E24",
"energy": -303.67696041,
"energy_per_atom": -7.59192401025,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -276.42296041,
"band_gap": 1.0918,
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"total_magnetization": 23.0350171,
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"updated_at": "2021-11-28T01:34:28.887000Z",
"spacegroup": 1
}
]
}