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=total_magnetization&page=1767",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=1765",
"results": [
{
"id": "mp-1210966",
"created_at": "2022-09-04T14:41:52.414098Z",
"structure_string": "Lu4 Mo8 O30\n1.0\n9.588237 0.000000 0.000000\n0.000000 6.841171 0.000000\n0.000000 2.721535 10.231203\nLu Mo O\n4 8 30\ndirect\n0.522932 0.709667 0.224595 Lu\n0.477068 0.290333 0.775405 Lu\n0.022932 0.290333 0.275405 Lu\n0.977068 0.709667 0.724595 Lu\n0.742890 0.419226 0.010558 Mo\n0.257110 0.580774 0.989442 Mo\n0.242890 0.580774 0.489442 Mo\n0.757110 0.419226 0.510558 Mo\n0.903739 0.877817 0.157351 Mo\n0.096261 0.122183 0.842649 Mo\n0.403739 0.122183 0.342649 Mo\n0.596261 0.877817 0.657351 Mo\n0.718960 0.884610 0.148588 O\n0.281040 0.115390 0.851412 O\n0.218960 0.115390 0.351412 O\n0.781040 0.884610 0.648588 O\n0.625171 0.525961 0.104478 O\n0.374829 0.474039 0.895522 O\n0.125171 0.474039 0.395522 O\n0.874829 0.525961 0.604478 O\n0.351120 0.721193 0.083038 O\n0.648880 0.278807 0.916962 O\n0.851120 0.278807 0.416962 O\n0.148880 0.721193 0.583038 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.665235 0.617141 0.397077 O\n0.334765 0.382859 0.602923 O\n0.165235 0.382859 0.102923 O\n0.834765 0.617141 0.897077 O\n0.973032 0.951455 0.293964 O\n0.026968 0.048545 0.706036 O\n0.473032 0.048545 0.206036 O\n0.526968 0.951455 0.793964 O\n0.944923 0.617300 0.184825 O\n0.055077 0.382700 0.815175 O\n0.444923 0.382700 0.315175 O\n0.555077 0.617300 0.684825 O\n0.866050 0.256261 0.119542 O\n0.133950 0.743739 0.880459 O\n0.366050 0.743739 0.380458 O\n0.633950 0.256261 0.619541 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Lu",
"Mo",
"O"
],
"chemical_system": "Lu-Mo-O",
"density": 4.81838684702209,
"density_atomic": 0.06258256834782015,
"volume": 671.1133964105345,
"volume_molar": 9.622712712156947,
"formula_full": "Lu4 Mo8 O30",
"formula_reduced": "Lu2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -359.39279244999994,
"energy_per_atom": -8.556971248809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.16679245,
"band_gap": 3.3038,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.649000Z",
"spacegroup": 14
},
{
"id": "mp-1198649",
"created_at": "2022-09-04T14:41:13.207028Z",
"structure_string": "K9 Y3 Si12 O32 F2\n1.0\n-6.935455 0.000000 0.000000\n1.912065 11.361516 0.000000\n-0.051644 -0.427343 -11.525504\nK Y Si O F\n9 3 12 32 2\ndirect\n0.266227 0.386343 0.016588 K\n0.733773 0.613657 0.983412 K\n0.171240 0.194063 0.776172 K\n0.828760 0.805937 0.223828 K\n0.162871 0.154894 0.214082 K\n0.837129 0.845106 0.785918 K\n0.500000 0.000000 0.000000 K\n0.021974 0.669318 0.510673 K\n0.978026 0.330682 0.489327 K\n0.000000 0.000000 0.500000 Y\n0.488344 0.510775 0.337029 Y\n0.511656 0.489225 0.662971 Y\n0.557862 0.767451 0.510446 Si\n0.442138 0.232549 0.489554 Si\n0.337386 0.864859 0.310835 Si\n0.662614 0.135141 0.689165 Si\n0.656057 0.091209 0.303475 Si\n0.343943 0.908791 0.696525 Si\n0.689643 0.305385 0.159372 Si\n0.310357 0.694615 0.840628 Si\n0.985845 0.512656 0.258201 Si\n0.014155 0.487344 0.741799 Si\n0.287033 0.666886 0.120986 Si\n0.712967 0.333114 0.879014 Si\n0.529643 0.624300 0.514639 O\n0.470357 0.375700 0.485361 O\n0.490904 0.792429 0.374882 O\n0.509096 0.207571 0.625118 O\n0.390216 0.814404 0.594827 O\n0.609784 0.185596 0.405173 O\n0.773845 0.837189 0.538992 O\n0.226155 0.162811 0.461008 O\n0.145103 0.876827 0.383556 O\n0.854897 0.123173 0.616444 O\n0.280148 0.797652 0.183185 O\n0.719852 0.202348 0.816815 O\n0.457979 0.994222 0.273169 O\n0.542021 0.005778 0.726831 O\n0.691790 0.164240 0.181631 O\n0.308210 0.835760 0.818369 O\n0.843401 0.034040 0.334139 O\n0.156599 0.965960 0.665861 O\n0.903949 0.374257 0.209709 O\n0.096051 0.625743 0.790291 O\n0.698446 0.315212 0.018479 O\n0.301554 0.684788 0.981521 O\n0.503641 0.353217 0.214608 O\n0.496359 0.646783 0.785392 O\n0.164167 0.507676 0.346248 O\n0.835833 0.492324 0.653752 O\n0.810855 0.571818 0.314446 O\n0.189145 0.428182 0.685554 O\n0.067646 0.585137 0.138956 O\n0.932354 0.414863 0.861044 O\n0.461292 0.604500 0.165549 O\n0.538708 0.395500 0.834451 O\n0.246752 0.158944 0.995297 F\n0.753248 0.841056 0.004703 F\n",
"nsites": 58,
"nelements": 5,
"elements": [
"K",
"Y",
"Si",
"O",
"F"
],
"chemical_system": "F-K-O-Si-Y",
"density": 2.75289232152041,
"density_atomic": 0.06386410424544331,
"volume": 908.1783998268212,
"volume_molar": 9.429617515428752,
"formula_full": "K9 Y3 Si12 O32 F2",
"formula_reduced": "K9Y3Si12(O16F)2",
"formula_anonymous": "A2B3C9D12E32",
"energy": -442.33691418,
"energy_per_atom": -7.6264985203448274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.42891418,
"band_gap": 4.995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001223,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.261000Z",
"spacegroup": 2
},
{
"id": "mp-581412",
"created_at": "2022-09-04T14:47:23.377181Z",
"structure_string": "Zn12 S12\n1.0\n3.849687 -0.002317 37.628542\n1.917835 3.337964 37.628542\n-0.004006 -0.002317 37.824956\nZn S\n12 12\ndirect\n0.083339 0.083339 0.083339 Zn\n0.527786 0.527786 0.527786 Zn\n0.611120 0.611120 0.611120 Zn\n0.166673 0.166673 0.166673 Zn\n0.361126 0.361126 0.361126 Zn\n0.805553 0.805553 0.805553 Zn\n0.888883 0.888883 0.888883 Zn\n0.722222 0.722222 0.722222 Zn\n0.000002 0.000002 0.000002 Zn\n0.305564 0.305564 0.305564 Zn\n0.444454 0.444454 0.444454 Zn\n0.250006 0.250006 0.250006 Zn\n0.104164 0.104164 0.104164 S\n0.909709 0.909709 0.909709 S\n0.270815 0.270815 0.270815 S\n0.381939 0.381939 0.381939 S\n0.465272 0.465272 0.465272 S\n0.826380 0.826380 0.826380 S\n0.743048 0.743048 0.743048 S\n0.548604 0.548604 0.548604 S\n0.187497 0.187497 0.187497 S\n0.020844 0.020844 0.020844 S\n0.631957 0.631957 0.631957 S\n0.326368 0.326368 0.326368 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9891807213234256,
"density_atomic": 0.04929192980526084,
"volume": 486.89511842643503,
"volume_molar": 12.217295577170256,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -89.99722802,
"energy_per_atom": -3.7498845008333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.96122802,
"band_gap": 2.0194,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.777000Z",
"spacegroup": 160
},
{
"id": "mp-1025439",
"created_at": "2022-09-04T14:44:07.200924Z",
"structure_string": "Cs2 Cu2 C4\n1.0\n4.936738 0.000000 0.000000\n0.000000 4.936738 0.000000\n0.000000 0.000000 9.225281\nCs Cu C\n2 2 4\ndirect\n0.500000 0.500000 0.250000 Cs\n0.500000 0.500000 0.750000 Cs\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.372858 0.000000 0.000000 C\n0.627142 0.000000 0.000000 C\n0.000000 0.372858 0.500000 C\n0.000000 0.627142 0.500000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Cu",
"C"
],
"chemical_system": "C-Cs-Cu",
"density": 3.2566752311877023,
"density_atomic": 0.03558198932808458,
"volume": 224.8328480523056,
"volume_molar": 16.924688230533455,
"formula_full": "Cs2 Cu2 C4",
"formula_reduced": "CsCuC2",
"formula_anonymous": "ABC2",
"energy": -44.71144189,
"energy_per_atom": -5.58893023625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.71144189,
"band_gap": 1.7321,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.207000Z",
"spacegroup": 131
},
{
"id": "mp-1068431",
"created_at": "2022-09-04T14:39:34.375615Z",
"structure_string": "Yb1 Zn2 Sb2\n1.0\n2.247463 -3.892721 0.000000\n2.247463 3.892721 0.000000\n0.000000 0.000000 7.395275\nYb Zn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.364752 Zn\n0.333333 0.666667 0.635248 Zn\n0.666667 0.333333 0.745650 Sb\n0.333333 0.666667 0.254350 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"Sb"
],
"chemical_system": "Sb-Yb-Zn",
"density": 7.02435227133885,
"density_atomic": 0.03864024325095894,
"volume": 129.3987713153414,
"volume_molar": 15.585152300640727,
"formula_full": "Yb1 Zn2 Sb2",
"formula_reduced": "Yb(ZnSb)2",
"formula_anonymous": "AB2C2",
"energy": -14.98088366,
"energy_per_atom": -2.996176732,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.59688366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.686000Z",
"spacegroup": 164
},
{
"id": "mp-37153",
"created_at": "2022-09-04T14:43:41.775341Z",
"structure_string": "Ag1 As1 F6\n1.0\n0.000000 4.226357 4.226357\n4.226357 0.000000 4.226357\n4.226357 4.226357 0.000000\nAg As F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.789421 0.210579 0.210579 F\n0.789421 0.789421 0.210579 F\n0.210579 0.789421 0.210579 F\n0.789421 0.210579 0.789421 F\n0.210579 0.210579 0.789421 F\n0.210579 0.789421 0.789421 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ag",
"As",
"F"
],
"chemical_system": "Ag-As-F",
"density": 3.264040327164285,
"density_atomic": 0.052986038911295864,
"volume": 150.98316772447987,
"volume_molar": 11.365523605343833,
"formula_full": "Ag1 As1 F6",
"formula_reduced": "AgAsF6",
"formula_anonymous": "ABC6",
"energy": -36.6097107,
"energy_per_atom": -4.5762138375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.8377107,
"band_gap": 1.6806,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.561000Z",
"spacegroup": 225
},
{
"id": "mp-18422",
"created_at": "2022-09-04T14:41:28.654646Z",
"structure_string": "Rb4 Li4 Zn8 O12\n1.0\n10.498773 0.000000 0.000000\n0.000000 10.498773 0.000000\n0.000000 0.000000 3.474346\nRb Li Zn O\n4 4 8 12\ndirect\n0.390289 0.390289 0.000000 Rb\n0.890289 0.109711 0.500000 Rb\n0.109711 0.890289 0.500000 Rb\n0.609711 0.609711 0.000000 Rb\n0.798372 0.798372 0.500000 Li\n0.201628 0.201628 0.500000 Li\n0.298372 0.701628 0.000000 Li\n0.701628 0.298372 0.000000 Li\n0.328349 0.073102 0.000000 Zn\n0.671651 0.926898 0.000000 Zn\n0.426898 0.828349 0.500000 Zn\n0.573102 0.171651 0.500000 Zn\n0.073102 0.328349 0.000000 Zn\n0.828349 0.426898 0.500000 Zn\n0.171651 0.573102 0.500000 Zn\n0.926898 0.671651 0.000000 Zn\n0.386150 0.155300 0.500000 O\n0.844700 0.613850 0.500000 O\n0.155300 0.386150 0.500000 O\n0.886150 0.344700 0.000000 O\n0.858378 0.858378 0.000000 O\n0.358378 0.641622 0.500000 O\n0.641622 0.358378 0.500000 O\n0.141622 0.141622 0.000000 O\n0.613850 0.844700 0.500000 O\n0.655300 0.113850 0.000000 O\n0.344700 0.886150 0.000000 O\n0.113850 0.655300 0.000000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Zn",
"O"
],
"chemical_system": "Li-O-Rb-Zn",
"density": 4.704231101669746,
"density_atomic": 0.07311523388378878,
"volume": 382.95712825734665,
"volume_molar": 8.236506183611125,
"formula_full": "Rb4 Li4 Zn8 O12",
"formula_reduced": "RbLiZn2O3",
"formula_anonymous": "ABC2D3",
"energy": -131.27368393,
"energy_per_atom": -4.688345854642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.02968393,
"band_gap": 1.8032,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.557000Z",
"spacegroup": 136
},
{
"id": "mp-699464",
"created_at": "2022-09-04T14:39:09.972947Z",
"structure_string": "Ca12 Be8 Si12 H8 O48\n1.0\n9.899284 0.000000 0.000000\n0.000000 9.899284 0.000000\n0.000000 0.000000 9.959953\nCa Be Si H O\n12 8 12 8 48\ndirect\n0.205944 0.814337 0.990281 Ca\n0.794056 0.185663 0.990281 Ca\n0.314337 0.294056 0.490281 Ca\n0.685663 0.705944 0.490281 Ca\n0.294056 0.685663 0.509719 Ca\n0.705944 0.314337 0.509719 Ca\n0.185663 0.205944 0.009719 Ca\n0.814337 0.794056 0.009719 Ca\n0.500000 0.000000 0.990326 Ca\n0.500000 0.000000 0.490326 Ca\n0.000000 0.500000 0.509674 Ca\n0.000000 0.500000 0.009674 Ca\n0.482031 0.787487 0.723459 Be\n0.517969 0.212513 0.723459 Be\n0.287487 0.017969 0.223459 Be\n0.712513 0.982031 0.223459 Be\n0.017969 0.712513 0.776541 Be\n0.982031 0.287487 0.776541 Be\n0.212513 0.482031 0.276541 Be\n0.787487 0.517969 0.276541 Be\n0.487068 0.788430 0.220704 Si\n0.512932 0.211570 0.220704 Si\n0.288430 0.012932 0.720704 Si\n0.711570 0.987068 0.720704 Si\n0.012932 0.711570 0.279296 Si\n0.987068 0.288430 0.279296 Si\n0.211570 0.487068 0.779296 Si\n0.788430 0.512932 0.779296 Si\n0.000000 0.000000 0.239468 Si\n0.500000 0.500000 0.739468 Si\n0.500000 0.500000 0.260532 Si\n0.000000 0.000000 0.760532 Si\n0.706041 0.504508 0.070296 H\n0.293959 0.495492 0.070296 H\n0.004508 0.793959 0.570296 H\n0.995492 0.206041 0.570296 H\n0.793959 0.995492 0.429704 H\n0.206041 0.004508 0.429704 H\n0.495492 0.706041 0.929704 H\n0.504508 0.293959 0.929704 H\n0.640815 0.123086 0.162813 O\n0.359185 0.876914 0.162813 O\n0.623086 0.859185 0.662813 O\n0.376914 0.140815 0.662813 O\n0.859185 0.376914 0.337187 O\n0.140815 0.623086 0.337187 O\n0.876914 0.640815 0.837187 O\n0.123086 0.359185 0.837187 O\n0.625362 0.855733 0.156383 O\n0.374638 0.144267 0.156383 O\n0.355733 0.874638 0.656383 O\n0.644267 0.125362 0.656383 O\n0.874638 0.644267 0.343617 O\n0.125362 0.355733 0.343617 O\n0.144267 0.625362 0.843617 O\n0.855733 0.374638 0.843617 O\n0.863001 0.982501 0.149313 O\n0.136999 0.017499 0.149313 O\n0.482501 0.636999 0.649313 O\n0.517499 0.363001 0.649313 O\n0.636999 0.517499 0.350687 O\n0.363001 0.482501 0.350687 O\n0.017499 0.863001 0.850687 O\n0.982501 0.136999 0.850687 O\n0.522713 0.368252 0.159775 O\n0.477287 0.631748 0.159775 O\n0.868252 0.977287 0.659775 O\n0.131748 0.022713 0.659775 O\n0.977287 0.131748 0.340225 O\n0.022713 0.868252 0.340225 O\n0.631748 0.522713 0.840225 O\n0.368252 0.477287 0.840225 O\n0.785256 0.541621 0.115251 O\n0.214744 0.458379 0.115251 O\n0.041621 0.714744 0.615251 O\n0.958379 0.285256 0.615251 O\n0.714744 0.958379 0.384749 O\n0.285256 0.041621 0.384749 O\n0.458379 0.785256 0.884749 O\n0.541621 0.214744 0.884749 O\n0.016608 0.716649 0.115809 O\n0.983392 0.283351 0.115809 O\n0.216649 0.483392 0.615809 O\n0.783351 0.516608 0.615809 O\n0.483392 0.783351 0.384191 O\n0.516608 0.216649 0.384191 O\n0.283351 0.016608 0.884191 O\n0.716649 0.983392 0.884191 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Ca",
"Be",
"Si",
"H",
"O"
],
"chemical_system": "Be-Ca-H-O-Si",
"density": 2.8345478122691543,
"density_atomic": 0.09016081220401476,
"volume": 976.0337983743392,
"volume_molar": 6.679332864008783,
"formula_full": "Ca12 Be8 Si12 H8 O48",
"formula_reduced": "Ca3Be2Si3(HO6)2",
"formula_anonymous": "A2B2C3D3E12",
"energy": -655.8064216,
"energy_per_atom": -7.4523457,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -622.8304216,
"band_gap": 5.168799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.231000Z",
"spacegroup": 86
},
{
"id": "mp-1220415",
"created_at": "2022-09-04T14:45:11.227087Z",
"structure_string": "Ni4 W22 C8\n1.0\n3.953041 -6.998391 0.000000\n3.953041 6.998391 0.000000\n0.000000 0.000000 8.223958\nNi W C\n4 22 8\ndirect\n0.503565 0.496435 0.000000 Ni\n0.524237 0.057739 0.500000 Ni\n0.942261 0.475763 0.500000 Ni\n0.523171 0.476829 0.500000 Ni\n0.131911 0.244861 0.000000 W\n0.755139 0.868089 0.000000 W\n0.106717 0.893283 0.000000 W\n0.879523 0.766055 0.500000 W\n0.233945 0.120477 0.500000 W\n0.878794 0.121206 0.500000 W\n0.993994 0.006006 0.254439 W\n0.993994 0.006006 0.745561 W\n0.207927 0.422567 0.681793 W\n0.577433 0.792073 0.681793 W\n0.206208 0.793792 0.684613 W\n0.789154 0.582008 0.796024 W\n0.417992 0.210846 0.796024 W\n0.790441 0.209559 0.815408 W\n0.789154 0.582008 0.203976 W\n0.417992 0.210846 0.203976 W\n0.790441 0.209559 0.184592 W\n0.207927 0.422567 0.318207 W\n0.577433 0.792073 0.318207 W\n0.206208 0.793792 0.315387 W\n0.449587 0.916301 0.000000 W\n0.083699 0.550413 0.000000 W\n0.369577 0.630423 0.000000 C\n0.660213 0.339787 0.500000 C\n0.499305 0.000555 0.255890 C\n0.999445 0.500695 0.255890 C\n0.496782 0.503218 0.253211 C\n0.499305 0.000555 0.744110 C\n0.999445 0.500695 0.744110 C\n0.496782 0.503218 0.746789 C\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ni",
"W",
"C"
],
"chemical_system": "C-Ni-W",
"density": 15.966893333576925,
"density_atomic": 0.07472028436994754,
"volume": 455.03038815621505,
"volume_molar": 8.059579551629893,
"formula_full": "Ni4 W22 C8",
"formula_reduced": "Ni2W11C4",
"formula_anonymous": "A2B4C11",
"energy": -372.03336761,
"energy_per_atom": -10.942157870882355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.03336761,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.160000Z",
"spacegroup": 38
},
{
"id": "mp-555027",
"created_at": "2022-09-04T14:48:16.542584Z",
"structure_string": "Cd4 Ge4 Bi8 O24\n1.0\n5.709017 0.000000 0.000000\n0.000000 10.351375 0.000000\n0.000000 0.000000 10.586099\nCd Ge Bi O\n4 4 8 24\ndirect\n0.250000 0.386113 0.500000 Cd\n0.750000 0.613887 0.500000 Cd\n0.750000 0.113887 0.000000 Cd\n0.250000 0.886113 0.000000 Cd\n0.250000 0.846354 0.500000 Ge\n0.750000 0.653646 0.000000 Ge\n0.750000 0.153646 0.500000 Ge\n0.250000 0.346354 0.000000 Ge\n0.214943 0.607413 0.241178 Bi\n0.785057 0.392587 0.758822 Bi\n0.714943 0.392587 0.241178 Bi\n0.214943 0.107413 0.258822 Bi\n0.285057 0.607413 0.758822 Bi\n0.785057 0.892587 0.741178 Bi\n0.285057 0.107413 0.741178 Bi\n0.714943 0.892587 0.258822 Bi\n0.125035 0.944192 0.621812 O\n0.965000 0.249629 0.578486 O\n0.013462 0.470357 0.353402 O\n0.035000 0.750371 0.421514 O\n0.625035 0.055808 0.621812 O\n0.986538 0.029643 0.853402 O\n0.513462 0.029643 0.146598 O\n0.486538 0.970357 0.853402 O\n0.874965 0.555808 0.121812 O\n0.374965 0.944192 0.378188 O\n0.535000 0.249629 0.421514 O\n0.986538 0.529643 0.646598 O\n0.465000 0.750371 0.578486 O\n0.486538 0.470357 0.646598 O\n0.874965 0.055808 0.378188 O\n0.465000 0.250371 0.921514 O\n0.035000 0.250371 0.078486 O\n0.013462 0.970357 0.146598 O\n0.513462 0.529643 0.353402 O\n0.374965 0.444192 0.121812 O\n0.125035 0.444192 0.878188 O\n0.965000 0.749629 0.921514 O\n0.625035 0.555808 0.878188 O\n0.535000 0.749629 0.078486 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cd",
"Ge",
"Bi",
"O"
],
"chemical_system": "Bi-Cd-Ge-O",
"density": 7.4215741306672305,
"density_atomic": 0.06393882659902687,
"volume": 625.5979680523068,
"volume_molar": 9.418597556952436,
"formula_full": "Cd4 Ge4 Bi8 O24",
"formula_reduced": "CdGe(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -243.43033496,
"energy_per_atom": -6.085758374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.94233496000004,
"band_gap": 2.1388000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:42.968000Z",
"spacegroup": 60
},
{
"id": "mp-5924",
"created_at": "2022-09-04T14:46:53.241989Z",
"structure_string": "Mg2 Si2 O6\n1.0\n4.780523 -2.393366 0.000000\n4.780523 2.393366 0.000000\n3.582286 0.000000 3.968480\nMg Si O\n2 2 6\ndirect\n0.360424 0.360424 0.360424 Mg\n0.639576 0.639576 0.639576 Mg\n0.157903 0.157903 0.157903 Si\n0.842097 0.842097 0.842097 Si\n0.796564 0.044913 0.437887 O\n0.437887 0.796564 0.044913 O\n0.044913 0.437887 0.796564 O\n0.203436 0.955087 0.562113 O\n0.955087 0.562113 0.203436 O\n0.562113 0.203436 0.955087 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.6713450434433685,
"density_atomic": 0.11011875160144917,
"volume": 90.81105492543924,
"volume_molar": 5.468769553250864,
"formula_full": "Mg2 Si2 O6",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -74.93899267,
"energy_per_atom": -7.493899267000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.81699267,
"band_gap": 5.7928,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.944000Z",
"spacegroup": 148
},
{
"id": "mp-1220902",
"created_at": "2022-09-04T14:46:12.903443Z",
"structure_string": "Na1 Sr2 La1 Ti4 O12\n1.0\n-2.777499 2.777499 7.853439\n2.777499 -2.777499 7.853439\n2.777499 2.777499 -7.853439\nNa Sr La Ti O\n1 2 1 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.251317 0.251317 0.000000 Sr\n0.748683 0.748683 0.000000 Sr\n0.000000 0.000000 0.000000 La\n0.375859 0.875859 0.500000 Ti\n0.124141 0.624141 0.500000 Ti\n0.875859 0.375859 0.500000 Ti\n0.624141 0.124141 0.500000 Ti\n0.250000 0.750000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.367787 0.367787 0.487623 O\n0.119836 0.119836 0.487623 O\n0.880164 0.880164 0.512377 O\n0.632213 0.632213 0.512377 O\n0.367787 0.880164 0.000000 O\n0.119836 0.632213 0.000000 O\n0.880164 0.367787 0.000000 O\n0.632213 0.119836 0.000000 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Sr",
"La",
"Ti",
"O"
],
"chemical_system": "La-Na-O-Sr-Ti",
"density": 4.937570157808939,
"density_atomic": 0.08252818747848431,
"volume": 242.34144249459186,
"volume_molar": 7.2970713934193885,
"formula_full": "Na1 Sr2 La1 Ti4 O12",
"formula_reduced": "NaSr2LaTi4O12",
"formula_anonymous": "ABC2D4E12",
"energy": -170.32228226,
"energy_per_atom": -8.516114113,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.07828226,
"band_gap": 1.8277,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.821000Z",
"spacegroup": 139
}
]
}