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=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=57",
"results": [
{
"id": "mp-26093",
"created_at": "2022-09-04T14:47:15.757336Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n-0.000002 -2.713342 -4.118627\n-0.000001 -8.139881 4.118537\n-6.194388 -0.000002 -0.000002\nLi Ni P O\n4 4 4 16\ndirect\n0.262754 0.421190 0.749999 Li\n0.762756 0.921192 0.749999 Li\n0.250361 0.091983 0.249999 Li\n0.750360 0.591981 0.249999 Li\n0.257104 0.757055 0.000065 Ni\n0.257084 0.757069 0.500104 Ni\n0.757086 0.257039 0.999960 Ni\n0.757173 0.257044 0.499896 Ni\n0.281665 0.082290 0.749999 P\n0.781667 0.582276 0.750000 P\n0.232598 0.431985 0.249999 P\n0.732594 0.931998 0.249999 P\n0.124887 0.134425 0.954429 O\n0.624883 0.634419 0.954428 O\n0.124887 0.134425 0.545569 O\n0.624883 0.634420 0.545572 O\n0.389201 0.379676 0.454426 O\n0.889204 0.879682 0.454423 O\n0.389200 0.379676 0.045572 O\n0.889204 0.879683 0.045574 O\n0.843384 0.407978 0.749999 O\n0.343367 0.907984 0.749998 O\n0.573646 0.138959 0.749998 O\n0.073640 0.638962 0.750001 O\n0.940248 0.375710 0.249998 O\n0.440254 0.875707 0.249998 O\n0.671667 0.106320 0.249999 O\n0.171685 0.606314 0.250001 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.852680457487349,
"density_atomic": 0.10112320141051691,
"volume": 276.8899679741347,
"volume_molar": 5.955251293471898,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -197.54623352,
"energy_per_atom": -7.055222625714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.39023352,
"band_gap": 3.0629000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.610000Z",
"spacegroup": 63
},
{
"id": "mp-29172",
"created_at": "2022-09-04T14:46:59.121841Z",
"structure_string": "Se4 F16\n1.0\n5.389344 0.000000 0.000000\n0.000000 5.778881 0.000000\n0.000000 0.000000 11.066188\nSe F\n4 16\ndirect\n0.340445 0.901319 0.123472 Se\n0.840445 0.598681 0.876528 Se\n0.659555 0.401319 0.376528 Se\n0.159555 0.098681 0.623472 Se\n0.160957 0.664381 0.047739 F\n0.660957 0.835619 0.952261 F\n0.839043 0.164381 0.452261 F\n0.339043 0.335619 0.547739 F\n0.278710 0.910038 0.515983 F\n0.778710 0.589962 0.484017 F\n0.721290 0.410038 0.984017 F\n0.221290 0.089962 0.015983 F\n0.407137 0.068470 0.722821 F\n0.907137 0.431530 0.277179 F\n0.592863 0.568470 0.777179 F\n0.092863 0.931530 0.222821 F\n0.013983 0.841171 0.697565 F\n0.513983 0.658829 0.302435 F\n0.986017 0.341171 0.802435 F\n0.486017 0.158829 0.197565 F\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Se",
"F"
],
"chemical_system": "F-Se",
"density": 2.9862976627761983,
"density_atomic": 0.05802996315395408,
"volume": 344.64953815220935,
"volume_molar": 10.377640158107976,
"formula_full": "Se4 F16",
"formula_reduced": "SeF4",
"formula_anonymous": "AB4",
"energy": -86.02869489,
"energy_per_atom": -4.3014347445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.63669489,
"band_gap": 4.1424,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.724000Z",
"spacegroup": 19
},
{
"id": "mp-1523116",
"created_at": "2022-09-04T14:46:10.907140Z",
"structure_string": "K1 Sr1 Ce1 Bi1 O6\n1.0\n0.000000 -4.335606 -4.335606\n4.335606 0.000000 -4.335606\n4.335606 -4.335606 -0.000000\nK Sr Ce Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Ce\n0.000000 -0.000000 -0.000000 Bi\n0.754748 0.245252 0.245252 O\n0.245252 0.754748 0.754748 O\n0.754748 0.245252 0.754748 O\n0.245252 0.754748 0.245252 O\n0.754748 0.754748 0.245252 O\n0.245252 0.245252 0.754748 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Ce",
"Bi",
"O"
],
"chemical_system": "Bi-Ce-K-O-Sr",
"density": 5.8253531343656135,
"density_atomic": 0.061350849194743144,
"volume": 162.9969288323535,
"volume_molar": 9.815904488761351,
"formula_full": "K1 Sr1 Ce1 Bi1 O6",
"formula_reduced": "KSrCeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -68.09443783,
"energy_per_atom": -6.809443783000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.97243783,
"band_gap": 1.6961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.916000Z",
"spacegroup": 216
},
{
"id": "mp-753647",
"created_at": "2022-09-04T14:46:13.126845Z",
"structure_string": "Li4 Fe4 Si2 O12\n1.0\n5.353030 -0.000020 0.000001\n-2.676533 4.832960 6.065667\n2.676535 -4.832962 6.065670\nLi Fe Si O\n4 4 2 12\ndirect\n0.999999 0.141725 0.141727 Li\n0.000001 0.641727 0.641725 Li\n0.000001 0.358287 0.358285 Li\n0.999999 0.858285 0.858287 Li\n0.000000 0.084922 0.584922 Fe\n0.499999 0.415073 0.915073 Fe\n0.000000 0.584912 0.084912 Fe\n0.500000 0.915083 0.415083 Fe\n0.499995 0.999993 0.000004 Si\n0.500005 0.500004 0.499993 Si\n0.165818 0.415820 0.084175 O\n0.165818 0.915827 0.584181 O\n0.834182 0.584175 0.915820 O\n0.834182 0.084181 0.415827 O\n0.219741 0.831081 0.013598 O\n0.219740 0.331088 0.513597 O\n0.597711 0.486394 0.668914 O\n0.597702 0.986393 0.168920 O\n0.402290 0.168914 0.986394 O\n0.402298 0.668920 0.486394 O\n0.780259 0.513597 0.331081 O\n0.780260 0.013597 0.831088 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.641780385893339,
"density_atomic": 0.07009740557223477,
"volume": 313.84899084930026,
"volume_molar": 8.591103637629265,
"formula_full": "Li4 Fe4 Si2 O12",
"formula_reduced": "Li2Fe2SiO6",
"formula_anonymous": "AB2C2D6",
"energy": -162.08796336,
"energy_per_atom": -7.367634698181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.81996336,
"band_gap": 2.1580000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.924000Z",
"spacegroup": 21
},
{
"id": "mp-758062",
"created_at": "2022-09-04T14:48:28.164918Z",
"structure_string": "Li8 Nb4 Co12 O32\n1.0\n8.231956 0.000000 0.000000\n0.000000 8.231956 0.000000\n0.000000 0.000000 8.231956\nLi Nb Co O\n8 4 12 32\ndirect\n0.992330 0.992330 0.992330 Li\n0.257670 0.257670 0.257670 Li\n0.242330 0.742330 0.757670 Li\n0.507670 0.007670 0.492330 Li\n0.492330 0.507670 0.007670 Li\n0.757670 0.242330 0.742330 Li\n0.742330 0.757670 0.242330 Li\n0.007670 0.492330 0.507670 Li\n0.125000 0.875000 0.375000 Nb\n0.375000 0.125000 0.875000 Nb\n0.625000 0.625000 0.625000 Nb\n0.875000 0.375000 0.125000 Nb\n0.122307 0.127693 0.625000 Co\n0.125000 0.377693 0.872307 Co\n0.127693 0.625000 0.122307 Co\n0.372307 0.375000 0.622307 Co\n0.375000 0.622307 0.372307 Co\n0.377693 0.872307 0.125000 Co\n0.622307 0.372307 0.375000 Co\n0.625000 0.122307 0.127693 Co\n0.627693 0.875000 0.877693 Co\n0.872307 0.125000 0.377693 Co\n0.875000 0.877693 0.627693 Co\n0.877693 0.627693 0.875000 Co\n0.112016 0.119875 0.387892 O\n0.112108 0.887984 0.619875 O\n0.108709 0.608709 0.891291 O\n0.130125 0.137984 0.862108 O\n0.119875 0.387892 0.112016 O\n0.141291 0.358709 0.641291 O\n0.137892 0.630125 0.362016 O\n0.137984 0.862108 0.130125 O\n0.362016 0.137892 0.630125 O\n0.362108 0.369875 0.862016 O\n0.358709 0.641291 0.141291 O\n0.380125 0.612108 0.612016 O\n0.369875 0.862016 0.362108 O\n0.391291 0.391291 0.391291 O\n0.387892 0.112016 0.119875 O\n0.387984 0.880125 0.887892 O\n0.612016 0.380125 0.612108 O\n0.612108 0.612016 0.380125 O\n0.608709 0.891291 0.108709 O\n0.630125 0.362016 0.137892 O\n0.619875 0.112108 0.887984 O\n0.641291 0.141291 0.358709 O\n0.637892 0.869875 0.637984 O\n0.637984 0.637892 0.869875 O\n0.862016 0.362108 0.369875 O\n0.862108 0.130125 0.137984 O\n0.858709 0.858709 0.858709 O\n0.880125 0.887892 0.387984 O\n0.869875 0.637984 0.637892 O\n0.891291 0.108709 0.608709 O\n0.887892 0.387984 0.880125 O\n0.887984 0.619875 0.112108 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Li-Nb-O",
"density": 4.900693819374872,
"density_atomic": 0.10038733050947558,
"volume": 557.8393181270434,
"volume_molar": 5.998905170041921,
"formula_full": "Li8 Nb4 Co12 O32",
"formula_reduced": "Li2NbCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -409.64905363,
"energy_per_atom": -7.315161671964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.00905363,
"band_gap": 0.4546000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.783000Z",
"spacegroup": 212
},
{
"id": "mp-2176",
"created_at": "2022-09-04T14:46:20.658655Z",
"structure_string": "Zn1 Te1\n1.0\n0.000000 3.092413 3.092413\n3.092413 0.000000 3.092413\n3.092413 3.092413 0.000000\nZn Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zn",
"Te"
],
"chemical_system": "Te-Zn",
"density": 5.4188133427036975,
"density_atomic": 0.03381485496863358,
"volume": 59.14560337032898,
"volume_molar": 17.809157441562576,
"formula_full": "Zn1 Te1",
"formula_reduced": "ZnTe",
"formula_anonymous": "AB",
"energy": -5.7713586,
"energy_per_atom": -2.8856793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.3493586,
"band_gap": 1.0732999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.789000Z",
"spacegroup": 216
},
{
"id": "mp-1519664",
"created_at": "2022-09-04T14:46:10.378550Z",
"structure_string": "Ba4 Na4 La4 W4 O24\n1.0\n8.527981 0.000000 0.000000\n0.000000 8.567867 0.000000\n0.000000 0.000000 8.538994\nBa Na La W O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.500000 0.000000 -0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.750000 0.250000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.026487 0.204949 0.275211 O\n0.973513 0.795051 0.275211 O\n0.973513 0.204949 0.724789 O\n0.026487 0.795051 0.724789 O\n0.290413 0.026660 0.219257 O\n0.290413 0.973340 0.780743 O\n0.709587 0.973340 0.219257 O\n0.709587 0.026660 0.780743 O\n0.213353 0.272334 0.024466 O\n0.786647 0.272334 0.975534 O\n0.213353 0.727666 0.975534 O\n0.786647 0.727666 0.024466 O\n0.473513 0.295051 0.224789 O\n0.526487 0.704949 0.224789 O\n0.526487 0.295051 0.775211 O\n0.473513 0.704949 0.775211 O\n0.209587 0.473340 0.280743 O\n0.209587 0.526660 0.719257 O\n0.790413 0.526660 0.280743 O\n0.790413 0.473340 0.719257 O\n0.286647 0.227666 0.475534 O\n0.713353 0.227666 0.524466 O\n0.286647 0.772334 0.524466 O\n0.713353 0.772334 0.475534 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Na",
"La",
"W",
"O"
],
"chemical_system": "Ba-La-Na-O-W",
"density": 6.164615380461723,
"density_atomic": 0.06411126446777633,
"volume": 623.9153186583122,
"volume_molar": 9.393264678201525,
"formula_full": "Ba4 Na4 La4 W4 O24",
"formula_reduced": "BaNaLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -318.23427238,
"energy_per_atom": -7.9558568095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.99427238,
"band_gap": 3.0445,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.945000Z",
"spacegroup": 48
},
{
"id": "mp-1518311",
"created_at": "2022-09-04T14:47:14.973024Z",
"structure_string": "Ba1 Pr1 Dy1 Sn1 O6\n1.0\n0.000000 -4.248419 -4.248419\n4.248419 -0.000000 -4.248419\n4.248419 -4.248419 0.000000\nBa Pr Dy Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Pr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sn\n0.741995 0.258005 0.258005 O\n0.258005 0.741995 0.741995 O\n0.741995 0.258005 0.741995 O\n0.258005 0.741995 0.258005 O\n0.741995 0.741995 0.258005 O\n0.258005 0.258005 0.741995 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Dy",
"Sn",
"O"
],
"chemical_system": "Ba-Dy-O-Pr-Sn",
"density": 7.0969331117512535,
"density_atomic": 0.06520606266275274,
"volume": 153.35997285590193,
"volume_molar": 9.235553434880206,
"formula_full": "Ba1 Pr1 Dy1 Sn1 O6",
"formula_reduced": "BaPrDySnO6",
"formula_anonymous": "ABCDE6",
"energy": -75.54207832,
"energy_per_atom": -7.554207832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.42007832,
"band_gap": 2.8386000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.475000Z",
"spacegroup": 216
},
{
"id": "mp-27926",
"created_at": "2022-09-04T14:46:32.685852Z",
"structure_string": "As2 Cl2 F16\n1.0\n3.952108 4.178333 0.000000\n-3.952108 4.178333 0.000000\n0.000000 3.824424 9.769615\nAs Cl F\n2 2 16\ndirect\n0.000000 0.000000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.334074 0.665926 0.250000 Cl\n0.665926 0.334074 0.750000 Cl\n0.596087 0.538789 0.832773 F\n0.461211 0.403913 0.667227 F\n0.403913 0.461211 0.167227 F\n0.538789 0.596087 0.332773 F\n0.181458 0.210833 0.524994 F\n0.789167 0.818542 0.975006 F\n0.818542 0.789167 0.475006 F\n0.210833 0.181458 0.024994 F\n0.243347 0.962499 0.353457 F\n0.037501 0.756653 0.146543 F\n0.756653 0.037501 0.646543 F\n0.962499 0.243347 0.853457 F\n0.884557 0.233839 0.390010 F\n0.766161 0.115443 0.109990 F\n0.115443 0.766161 0.609990 F\n0.233839 0.884557 0.890010 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"As",
"Cl",
"F"
],
"chemical_system": "As-Cl-F",
"density": 2.700476729219119,
"density_atomic": 0.06198558403415061,
"volume": 322.6556676304141,
"volume_molar": 9.715389237410644,
"formula_full": "As2 Cl2 F16",
"formula_reduced": "AsClF8",
"formula_anonymous": "ABC8",
"energy": -80.74451022,
"energy_per_atom": -4.037225511,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.35251022,
"band_gap": 3.3906,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.282000Z",
"spacegroup": 15
},
{
"id": "mp-695436",
"created_at": "2022-09-04T14:46:22.366391Z",
"structure_string": "H96 C32 S4 N8 O16\n1.0\n10.902083 0.000000 0.000000\n0.061552 11.029821 0.000000\n0.010501 0.012956 11.084093\nH C S N O\n96 32 4 8 16\ndirect\n0.114401 0.854022 0.203467 H\n0.115200 0.796050 0.853137 H\n0.115684 0.646418 0.703789 H\n0.115210 0.704623 0.353008 H\n0.115531 0.296273 0.646784 H\n0.114837 0.354251 0.296190 H\n0.115196 0.204444 0.146760 H\n0.115304 0.146572 0.796082 H\n0.114386 0.916229 0.741130 H\n0.115097 0.759312 0.584820 H\n0.114969 0.259389 0.915016 H\n0.115663 0.584804 0.241170 H\n0.114564 0.416112 0.758777 H\n0.115317 0.241085 0.415131 H\n0.114836 0.741106 0.084583 H\n0.115294 0.084628 0.259043 H\n0.231480 0.911567 0.856839 H\n0.231539 0.857099 0.088191 H\n0.232525 0.142876 0.911244 H\n0.232374 0.088252 0.143430 H\n0.233103 0.643122 0.588291 H\n0.233377 0.589395 0.357218 H\n0.232232 0.411969 0.643610 H\n0.232044 0.357171 0.411162 H\n0.272806 0.854900 0.352453 H\n0.269874 0.415169 0.915427 H\n0.273353 0.353918 0.146438 H\n0.270632 0.084574 0.415127 H\n0.269875 0.915672 0.584735 H\n0.273507 0.646352 0.853712 H\n0.270733 0.584704 0.084888 H\n0.273840 0.146361 0.646617 H\n0.390079 0.762829 0.852676 H\n0.389318 0.737179 0.351910 H\n0.390180 0.645498 0.737717 H\n0.389625 0.853664 0.236059 H\n0.389982 0.351397 0.263754 H\n0.389865 0.263572 0.647661 H\n0.391013 0.148069 0.763505 H\n0.390525 0.236058 0.148421 H\n0.387611 0.914335 0.699764 H\n0.387080 0.798517 0.585111 H\n0.387692 0.414484 0.799163 H\n0.388188 0.700801 0.085637 H\n0.387842 0.585297 0.200774 H\n0.388025 0.298504 0.914076 H\n0.388054 0.200856 0.414089 H\n0.389188 0.085168 0.299511 H\n0.612890 0.798869 0.414452 H\n0.613182 0.701418 0.914357 H\n0.612723 0.585018 0.799169 H\n0.612685 0.915594 0.299251 H\n0.612076 0.414614 0.200467 H\n0.612629 0.201419 0.584869 H\n0.613302 0.086683 0.701124 H\n0.613418 0.298992 0.086021 H\n0.610741 0.852149 0.763981 H\n0.611423 0.736566 0.647960 H\n0.611323 0.355674 0.736313 H\n0.610839 0.762521 0.147821 H\n0.611545 0.647650 0.264703 H\n0.612830 0.264496 0.353947 H\n0.611514 0.238276 0.851486 H\n0.613036 0.147142 0.238258 H\n0.729452 0.915000 0.415432 H\n0.728090 0.355086 0.851775 H\n0.729242 0.415661 0.084723 H\n0.729424 0.146797 0.353780 H\n0.726571 0.853731 0.646571 H\n0.730308 0.584097 0.914845 H\n0.727370 0.645404 0.147503 H\n0.729912 0.084455 0.584895 H\n0.768863 0.912124 0.141893 H\n0.769010 0.858097 0.911492 H\n0.769511 0.642384 0.411823 H\n0.768785 0.588440 0.641814 H\n0.768256 0.412810 0.357879 H\n0.768533 0.358881 0.587413 H\n0.769822 0.141948 0.088834 H\n0.769245 0.089000 0.857501 H\n0.884589 0.915141 0.259410 H\n0.885233 0.739727 0.914695 H\n0.885861 0.759385 0.414748 H\n0.885763 0.583946 0.759264 H\n0.885327 0.416538 0.241443 H\n0.885282 0.240920 0.583751 H\n0.885455 0.259376 0.084655 H\n0.885964 0.084592 0.740514 H\n0.884771 0.204409 0.852550 H\n0.884892 0.852728 0.795812 H\n0.884978 0.703737 0.646982 H\n0.886333 0.646545 0.295921 H\n0.884601 0.353756 0.702781 H\n0.884796 0.296436 0.353433 H\n0.885529 0.146231 0.203847 H\n0.884583 0.795545 0.147091 H\n0.172199 0.700939 0.642586 C\n0.171890 0.201029 0.857122 C\n0.172215 0.642867 0.298969 C\n0.171741 0.357734 0.701206 C\n0.171755 0.299325 0.357132 C\n0.171988 0.142852 0.201254 C\n0.171439 0.857633 0.798677 C\n0.171297 0.799219 0.142429 C\n0.330477 0.359037 0.859128 C\n0.331055 0.140580 0.359088 C\n0.329971 0.858747 0.640800 C\n0.330600 0.641129 0.140962 C\n0.333310 0.702560 0.797146 C\n0.332747 0.798066 0.296180 C\n0.333289 0.202909 0.703000 C\n0.332944 0.296945 0.202997 C\n0.667753 0.796893 0.703383 C\n0.668121 0.702738 0.203925 C\n0.668171 0.298727 0.795836 C\n0.669250 0.203758 0.298181 C\n0.669714 0.858992 0.359007 C\n0.670235 0.358884 0.141469 C\n0.669979 0.640669 0.858788 C\n0.670257 0.141832 0.640874 C\n0.828042 0.857556 0.201223 C\n0.828771 0.641676 0.700920 C\n0.828336 0.299544 0.641282 C\n0.829059 0.201300 0.142705 C\n0.828365 0.798456 0.857267 C\n0.829447 0.700672 0.357540 C\n0.828447 0.358607 0.299173 C\n0.828765 0.142826 0.798147 C\n0.002064 0.000081 0.500293 S\n0.002062 0.499938 0.000082 S\n0.552036 0.001399 0.018669 S\n0.521976 0.499514 0.518515 S\n0.251665 0.780378 0.719626 N\n0.251614 0.720048 0.219373 N\n0.251717 0.280483 0.780589 N\n0.251811 0.219512 0.280397 N\n0.749209 0.780332 0.280774 N\n0.749172 0.719033 0.780477 N\n0.749717 0.281069 0.220120 N\n0.749229 0.220352 0.718609 N\n0.082058 0.921293 0.422166 O\n0.081695 0.578665 0.922102 O\n0.082118 0.421058 0.078202 O\n0.081845 0.078106 0.578656 O\n0.437771 0.587398 0.457232 O\n0.492385 0.494937 0.650750 O\n0.508487 0.375974 0.464477 O\n0.501084 0.879873 0.986845 O\n0.525837 0.027633 0.148429 O\n0.496538 0.097912 0.940657 O\n0.688922 0.000173 0.000260 O\n0.652303 0.539505 0.504022 O\n0.922610 0.921650 0.578438 O\n0.922275 0.578412 0.078392 O\n0.923232 0.421517 0.921734 O\n0.922982 0.079397 0.422277 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.217719222293564,
"density_atomic": 0.11704328132331962,
"volume": 1332.8402812722466,
"volume_molar": 5.145225502832988,
"formula_full": "H96 C32 S4 N8 O16",
"formula_reduced": "H24C8S(NO2)2",
"formula_anonymous": "AB2C4D8E24",
"energy": -849.15630732,
"energy_per_atom": -5.443309662307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -835.27630732,
"band_gap": 3.8119,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.550000Z",
"spacegroup": 1
},
{
"id": "mp-23256",
"created_at": "2022-09-04T14:46:17.966774Z",
"structure_string": "B32 Cl32\n1.0\n8.267917 0.000000 0.000000\n0.000000 13.569226 0.000000\n0.000000 0.000000 14.588825\nB Cl\n32 32\ndirect\n0.486365 0.062673 0.353253 B\n0.986365 0.437327 0.646747 B\n0.513635 0.562673 0.146747 B\n0.013635 0.937327 0.853253 B\n0.623984 0.101871 0.431716 B\n0.123984 0.398129 0.568284 B\n0.376016 0.601871 0.068284 B\n0.876016 0.898129 0.931716 B\n0.864041 0.111206 0.930790 B\n0.364041 0.388794 0.069210 B\n0.135959 0.611206 0.569210 B\n0.635959 0.888794 0.430790 B\n0.743046 0.071687 0.844090 B\n0.243046 0.428313 0.155910 B\n0.256954 0.571687 0.655910 B\n0.756954 0.928313 0.344090 B\n0.987373 0.005257 0.955089 B\n0.487373 0.494743 0.044911 B\n0.012627 0.505257 0.544911 B\n0.512627 0.994743 0.455089 B\n0.693514 0.053765 0.327062 B\n0.193514 0.446235 0.672938 B\n0.306486 0.553765 0.172938 B\n0.806486 0.946235 0.827062 B\n0.747974 0.003897 0.946803 B\n0.247974 0.496103 0.053197 B\n0.252026 0.503897 0.553197 B\n0.752026 0.996103 0.446803 B\n0.953766 0.062540 0.831322 B\n0.453766 0.437460 0.168678 B\n0.046234 0.562540 0.668678 B\n0.546234 0.937460 0.331322 B\n0.324759 0.124821 0.305459 Cl\n0.824759 0.375179 0.694541 Cl\n0.675241 0.624821 0.194541 Cl\n0.175241 0.875179 0.805459 Cl\n0.640093 0.215352 0.484543 Cl\n0.140093 0.284648 0.515457 Cl\n0.359907 0.715352 0.015457 Cl\n0.859907 0.784648 0.984543 Cl\n0.871088 0.224900 0.983767 Cl\n0.371088 0.275100 0.016233 Cl\n0.128912 0.724900 0.516233 Cl\n0.628912 0.775100 0.483767 Cl\n0.592108 0.133801 0.785927 Cl\n0.092108 0.366199 0.214073 Cl\n0.407892 0.633801 0.714073 Cl\n0.907892 0.866199 0.285927 Cl\n0.127244 0.025999 0.044175 Cl\n0.627244 0.474001 0.955825 Cl\n0.872756 0.525999 0.455825 Cl\n0.372756 0.974001 0.544175 Cl\n0.804907 0.114012 0.240702 Cl\n0.304907 0.385988 0.759298 Cl\n0.195093 0.614012 0.259298 Cl\n0.695093 0.885988 0.740702 Cl\n0.910470 0.017833 0.524886 Cl\n0.410470 0.482167 0.475114 Cl\n0.089530 0.517833 0.975114 Cl\n0.589530 0.982167 0.024886 Cl\n0.081700 0.121652 0.751950 Cl\n0.581700 0.378348 0.248050 Cl\n0.918300 0.621652 0.748050 Cl\n0.418300 0.878348 0.251950 Cl\n",
"nsites": 64,
"nelements": 2,
"elements": [
"B",
"Cl"
],
"chemical_system": "B-Cl",
"density": 1.5020028485454273,
"density_atomic": 0.039102855693357155,
"volume": 1636.7091064111823,
"volume_molar": 15.400769721846812,
"formula_full": "B32 Cl32",
"formula_reduced": "BCl",
"formula_anonymous": "AB",
"energy": -327.69510865,
"energy_per_atom": -5.12023607265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.04710865,
"band_gap": 0.8387,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.604000Z",
"spacegroup": 19
},
{
"id": "mp-581443",
"created_at": "2022-09-04T14:40:33.094988Z",
"structure_string": "Cs24 U12 Mo12 O84\n1.0\n12.246279 0.000000 0.000000\n0.000000 12.813347 0.000000\n0.000000 0.000000 18.144873\nCs U Mo O\n24 12 12 84\ndirect\n0.632068 0.494408 0.403033 Cs\n0.639503 0.958153 0.405235 Cs\n0.367932 0.505592 0.903033 Cs\n0.864551 0.520813 0.241405 Cs\n0.866237 0.516262 0.568795 Cs\n0.635449 0.520813 0.741405 Cs\n0.133763 0.483738 0.068795 Cs\n0.375859 0.997717 0.565008 Cs\n0.139503 0.041847 0.405235 Cs\n0.875859 0.002283 0.565008 Cs\n0.124141 0.997717 0.065008 Cs\n0.633763 0.516262 0.068795 Cs\n0.132068 0.505592 0.403033 Cs\n0.360497 0.041847 0.905235 Cs\n0.872316 0.001136 0.244614 Cs\n0.135449 0.479187 0.741405 Cs\n0.127684 0.998864 0.744614 Cs\n0.372316 0.998864 0.244614 Cs\n0.867932 0.494408 0.903033 Cs\n0.860497 0.958153 0.905235 Cs\n0.627684 0.001136 0.744614 Cs\n0.624141 0.002283 0.065008 Cs\n0.364551 0.479187 0.241405 Cs\n0.366237 0.483738 0.568795 Cs\n0.863546 0.262617 0.404848 U\n0.370479 0.759061 0.736162 U\n0.129650 0.754381 0.572872 U\n0.136454 0.737383 0.904848 U\n0.636454 0.262617 0.904848 U\n0.629521 0.240939 0.236162 U\n0.870350 0.245619 0.072872 U\n0.363546 0.737383 0.404848 U\n0.370350 0.754381 0.072872 U\n0.870479 0.240939 0.736162 U\n0.129521 0.759061 0.236162 U\n0.629650 0.245619 0.572872 U\n0.914125 0.745422 0.405220 Mo\n0.412603 0.245763 0.737527 Mo\n0.085875 0.254578 0.905220 Mo\n0.409229 0.240111 0.073999 Mo\n0.590771 0.759889 0.573999 Mo\n0.587397 0.754237 0.237527 Mo\n0.585875 0.745422 0.905220 Mo\n0.414125 0.254578 0.405220 Mo\n0.912603 0.754237 0.737527 Mo\n0.090771 0.240111 0.573999 Mo\n0.087397 0.245763 0.237527 Mo\n0.909229 0.759889 0.073999 Mo\n0.622486 0.107504 0.539336 O\n0.112376 0.118799 0.907420 O\n0.502498 0.766852 0.492958 O\n0.291756 0.172421 0.748463 O\n0.201854 0.155135 0.558881 O\n0.382662 0.622480 0.701565 O\n0.374472 0.898264 0.768474 O\n0.752611 0.287833 0.817926 O\n0.493048 0.294901 0.486263 O\n0.997502 0.766852 0.992958 O\n0.612376 0.881201 0.907420 O\n0.986056 0.807096 0.154232 O\n0.499974 0.220476 0.817363 O\n0.387624 0.118799 0.407420 O\n0.013944 0.192904 0.654232 O\n0.008943 0.288623 0.822020 O\n0.880530 0.619530 0.732311 O\n0.402619 0.594721 0.401955 O\n0.138732 0.369206 0.587263 O\n0.002498 0.233148 0.492958 O\n0.119470 0.380470 0.232311 O\n0.097381 0.594721 0.901955 O\n0.877514 0.107504 0.039336 O\n0.617338 0.377520 0.201565 O\n0.620711 0.382482 0.607509 O\n0.163768 0.880753 0.907784 O\n0.515946 0.798980 0.154363 O\n0.708244 0.827579 0.248463 O\n0.361268 0.369206 0.087263 O\n0.874472 0.101736 0.768474 O\n0.638732 0.630794 0.587263 O\n0.709756 0.674582 0.905013 O\n0.798146 0.844865 0.058881 O\n0.991057 0.711377 0.322020 O\n0.484054 0.201020 0.654363 O\n0.249060 0.707077 0.491679 O\n0.379289 0.617518 0.107509 O\n0.993047 0.705099 0.486263 O\n0.836232 0.119247 0.407784 O\n0.015946 0.201020 0.154363 O\n0.290244 0.325418 0.405013 O\n0.882662 0.377520 0.701565 O\n0.500026 0.779524 0.317363 O\n0.122486 0.892496 0.539336 O\n0.250782 0.799242 0.154546 O\n0.380530 0.380470 0.732311 O\n0.209756 0.325418 0.905013 O\n0.336232 0.880753 0.407784 O\n0.250940 0.707077 0.991679 O\n0.749060 0.292923 0.491679 O\n0.513944 0.807096 0.654232 O\n0.247389 0.712167 0.317926 O\n0.117338 0.622480 0.201565 O\n0.999974 0.779524 0.817363 O\n0.887624 0.881201 0.407420 O\n0.006953 0.294901 0.986263 O\n0.747389 0.287833 0.317926 O\n0.298146 0.155135 0.058881 O\n0.249218 0.799242 0.654546 O\n0.750782 0.200758 0.154546 O\n0.625528 0.101736 0.268474 O\n0.663768 0.119247 0.907784 O\n0.619470 0.619530 0.232311 O\n0.208244 0.172421 0.248463 O\n0.497502 0.233148 0.992958 O\n0.125528 0.898264 0.268474 O\n0.000026 0.220476 0.317363 O\n0.791756 0.827579 0.748463 O\n0.790244 0.674582 0.405013 O\n0.861268 0.630794 0.087263 O\n0.486056 0.192904 0.154232 O\n0.701854 0.844865 0.558881 O\n0.377514 0.892496 0.039336 O\n0.902619 0.405279 0.401955 O\n0.750940 0.292923 0.991679 O\n0.508943 0.711377 0.822020 O\n0.597381 0.405279 0.901955 O\n0.879289 0.382482 0.107509 O\n0.252611 0.712167 0.817926 O\n0.491057 0.288623 0.322020 O\n0.984054 0.798980 0.654363 O\n0.120711 0.617518 0.607509 O\n0.749218 0.200758 0.654546 O\n0.506953 0.705099 0.986263 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Cs",
"U",
"Mo",
"O"
],
"chemical_system": "Cs-Mo-O-U",
"density": 4.981415620053165,
"density_atomic": 0.04636104978092291,
"volume": 2847.2176670666468,
"volume_molar": 12.989655731389517,
"formula_full": "Cs24 U12 Mo12 O84",
"formula_reduced": "Cs2UMoO7",
"formula_anonymous": "ABC2D7",
"energy": -1064.21125118,
"energy_per_atom": -8.062206448333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.07925118,
"band_gap": 1.6953000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.179000Z",
"spacegroup": 29
}
]
}