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=-is_theoretical&page=12156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12154",
"results": [
{
"id": "mp-1062",
"created_at": "2022-09-04T14:45:20.544770Z",
"structure_string": "Ce1 Mg1\n1.0\n3.838722 0.000000 0.000000\n0.000000 3.838722 0.000000\n0.000000 0.000000 3.838722\nCe Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 4.826656558928905,
"density_atomic": 0.035356560546514086,
"volume": 56.56658818294435,
"volume_molar": 17.032597817532178,
"formula_full": "Ce1 Mg1",
"formula_reduced": "CeMg",
"formula_anonymous": "AB",
"energy": -7.35941192,
"energy_per_atom": -3.67970596,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.35941192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004435,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.078000Z",
"spacegroup": 221
},
{
"id": "mp-2146",
"created_at": "2022-09-04T14:45:21.036895Z",
"structure_string": "K32 Ge32\n1.0\n12.924909 0.000000 0.000000\n0.000000 12.924909 0.000000\n0.000000 0.000000 12.924909\nK Ge\n32 32\ndirect\n0.837633 0.567107 0.639197 K\n0.837633 0.432893 0.360803 K\n0.567107 0.639197 0.837633 K\n0.432893 0.639197 0.162367 K\n0.639197 0.837633 0.567107 K\n0.360803 0.162367 0.567107 K\n0.662367 0.860803 0.067107 K\n0.662367 0.139197 0.932893 K\n0.337633 0.860803 0.932893 K\n0.139197 0.932893 0.662367 K\n0.932893 0.337633 0.860803 K\n0.932893 0.662367 0.139197 K\n0.860803 0.067107 0.662367 K\n0.067107 0.662367 0.860803 K\n0.860803 0.932893 0.337633 K\n0.334861 0.334861 0.334861 K\n0.067107 0.337633 0.139197 K\n0.360803 0.837633 0.432893 K\n0.639197 0.162367 0.432893 K\n0.567107 0.360803 0.162367 K\n0.432893 0.360803 0.837633 K\n0.162367 0.432893 0.639197 K\n0.162367 0.567107 0.360803 K\n0.337633 0.139197 0.067107 K\n0.834861 0.834861 0.834861 K\n0.665139 0.334861 0.665139 K\n0.334861 0.665139 0.665139 K\n0.665139 0.665139 0.334861 K\n0.834861 0.165139 0.165139 K\n0.165139 0.165139 0.834861 K\n0.165139 0.834861 0.165139 K\n0.139197 0.067107 0.337633 K\n0.422300 0.065206 0.320308 Ge\n0.565206 0.077700 0.179692 Ge\n0.922300 0.820308 0.565206 Ge\n0.077700 0.820308 0.434794 Ge\n0.820308 0.565206 0.922300 Ge\n0.179692 0.434794 0.922300 Ge\n0.934794 0.679692 0.422300 Ge\n0.934794 0.320308 0.577700 Ge\n0.065206 0.679692 0.577700 Ge\n0.320308 0.577700 0.934794 Ge\n0.577700 0.065206 0.679692 Ge\n0.577700 0.934794 0.320308 Ge\n0.679692 0.422300 0.934794 Ge\n0.422300 0.934794 0.679692 Ge\n0.679692 0.577700 0.065206 Ge\n0.320308 0.422300 0.065206 Ge\n0.565206 0.922300 0.820308 Ge\n0.179692 0.565206 0.077700 Ge\n0.820308 0.434794 0.077700 Ge\n0.922300 0.179692 0.434794 Ge\n0.077700 0.179692 0.565206 Ge\n0.434794 0.077700 0.820308 Ge\n0.434794 0.922300 0.179692 Ge\n0.065206 0.320308 0.422300 Ge\n0.571228 0.571228 0.571228 Ge\n0.928772 0.071228 0.928772 Ge\n0.071228 0.928772 0.928772 Ge\n0.928772 0.928772 0.071228 Ge\n0.571228 0.428772 0.428772 Ge\n0.428772 0.428772 0.571228 Ge\n0.428772 0.571228 0.428772 Ge\n0.071228 0.071228 0.071228 Ge\n",
"nsites": 64,
"nelements": 2,
"elements": [
"K",
"Ge"
],
"chemical_system": "Ge-K",
"density": 2.7499110952096135,
"density_atomic": 0.029641316716937625,
"volume": 2159.1483472604696,
"volume_molar": 20.31671135769361,
"formula_full": "K32 Ge32",
"formula_reduced": "KGe",
"formula_anonymous": "AB",
"energy": -193.78193626,
"energy_per_atom": -3.0278427540625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.78193626,
"band_gap": 0.9106,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.29e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.359000Z",
"spacegroup": 218
},
{
"id": "mp-9146",
"created_at": "2022-09-04T14:45:21.076046Z",
"structure_string": "Cd1 Hg1 O2\n1.0\n1.779881 3.091819 0.000000\n-1.779881 3.091819 0.000000\n0.000000 1.538226 6.299124\nCd Hg O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Hg\n0.378706 0.378706 0.817614 O\n0.621294 0.621294 0.182386 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cd",
"Hg",
"O"
],
"chemical_system": "Cd-Hg-O",
"density": 8.263285512356909,
"density_atomic": 0.05769588099781963,
"volume": 69.32903928013792,
"volume_molar": 10.43773083251399,
"formula_full": "Cd1 Hg1 O2",
"formula_reduced": "CdHgO2",
"formula_anonymous": "ABC2",
"energy": -15.26483146,
"energy_per_atom": -3.816207865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.89083146,
"band_gap": 0.3592999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.629000Z",
"spacegroup": 12
},
{
"id": "mp-571622",
"created_at": "2022-09-04T14:45:21.083834Z",
"structure_string": "Be12 Pt1\n1.0\n-3.627209 3.627209 2.085485\n3.627209 -3.627209 2.085485\n3.627209 3.627209 -2.085485\nBe Pt\n12 1\ndirect\n0.348302 0.000000 0.348302 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.348302 0.348302 Be\n0.275190 0.500000 0.775190 Be\n0.651698 0.000000 0.651698 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.651698 0.651698 Be\n0.500000 0.724810 0.224810 Be\n0.724810 0.500000 0.224810 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.275190 0.775190 Be\n0.000000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Be",
"Pt"
],
"chemical_system": "Be-Pt",
"density": 4.587850994706799,
"density_atomic": 0.1184489266782614,
"volume": 109.75194427309111,
"volume_molar": 5.084166593047928,
"formula_full": "Be12 Pt1",
"formula_reduced": "Be12Pt",
"formula_anonymous": "AB12",
"energy": -52.16983814999999,
"energy_per_atom": -4.0130644730769225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.16983814999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.487000Z",
"spacegroup": 139
},
{
"id": "mp-6788",
"created_at": "2022-09-04T14:45:21.124146Z",
"structure_string": "La3 Ga5 Sn1 O14\n1.0\n4.176892 -7.234589 0.000000\n4.176892 7.234589 0.000000\n0.000000 0.000000 5.218752\nLa Ga Sn O\n3 5 1 14\ndirect\n0.572540 0.572540 0.000000 La\n0.000000 0.427460 0.000000 La\n0.427460 0.000000 0.000000 La\n0.666667 0.333333 0.530288 Ga\n0.333333 0.666667 0.469712 Ga\n0.245149 0.245149 0.500000 Ga\n0.000000 0.754851 0.500000 Ga\n0.754851 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Sn\n0.082236 0.227916 0.758105 O\n0.772084 0.854320 0.758105 O\n0.145680 0.917764 0.758105 O\n0.854320 0.772084 0.241895 O\n0.917764 0.145680 0.241895 O\n0.227916 0.082236 0.241895 O\n0.315684 0.460091 0.302446 O\n0.539909 0.855593 0.302446 O\n0.144407 0.684316 0.302446 O\n0.333333 0.666667 0.819085 O\n0.666667 0.333333 0.180915 O\n0.460091 0.315684 0.697554 O\n0.684316 0.144407 0.697554 O\n0.855593 0.539909 0.697554 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"La",
"Ga",
"Sn",
"O"
],
"chemical_system": "Ga-La-O-Sn",
"density": 5.833618599596974,
"density_atomic": 0.07292292350194092,
"volume": 315.4015074476249,
"volume_molar": 8.258227277242547,
"formula_full": "La3 Ga5 Sn1 O14",
"formula_reduced": "La3Ga5SnO14",
"formula_anonymous": "AB3C5D14",
"energy": -168.36989993,
"energy_per_atom": -7.320430431739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.75189993,
"band_gap": 3.3113999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.858000Z",
"spacegroup": 150
},
{
"id": "mp-540537",
"created_at": "2022-09-04T14:45:21.049792Z",
"structure_string": "Cr4 Te8 O22\n1.0\n7.740436 0.000000 0.000000\n0.000000 7.121741 0.000000\n0.000000 1.637654 9.792536\nCr Te O\n4 8 22\ndirect\n0.498961 0.682243 0.384618 Cr\n0.998961 0.317757 0.115382 Cr\n0.501039 0.317757 0.615382 Cr\n0.001039 0.682243 0.884618 Cr\n0.144989 0.856471 0.174712 Te\n0.644989 0.143529 0.325288 Te\n0.855011 0.143529 0.825288 Te\n0.355011 0.856471 0.674712 Te\n0.139878 0.327560 0.413533 Te\n0.639878 0.672440 0.086467 Te\n0.860122 0.672440 0.586467 Te\n0.360122 0.327560 0.913533 Te\n0.350598 0.841764 0.486140 O\n0.850598 0.158236 0.013860 O\n0.649402 0.158236 0.513860 O\n0.149402 0.841764 0.986140 O\n0.360296 0.437122 0.449634 O\n0.860296 0.562878 0.050366 O\n0.639704 0.562878 0.550366 O\n0.139704 0.437122 0.949634 O\n0.630947 0.530247 0.263498 O\n0.130947 0.469753 0.236502 O\n0.369053 0.469753 0.736502 O\n0.869053 0.530247 0.763498 O\n0.687537 0.874879 0.345300 O\n0.187537 0.125121 0.154700 O\n0.312463 0.125121 0.654700 O\n0.812463 0.874879 0.845300 O\n0.382591 0.795565 0.208595 O\n0.882591 0.204435 0.291405 O\n0.617409 0.204435 0.791405 O\n0.117409 0.795565 0.708595 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-O-Te",
"density": 4.862631241735118,
"density_atomic": 0.06298427587761939,
"volume": 539.8172722674968,
"volume_molar": 9.561339994923854,
"formula_full": "Cr4 Te8 O22",
"formula_reduced": "Cr2Te4O11",
"formula_anonymous": "A2B4C11",
"energy": -232.18276091,
"energy_per_atom": -6.828904732647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.07276091,
"band_gap": 0.5305,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0020896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.099000Z",
"spacegroup": 14
},
{
"id": "mp-556038",
"created_at": "2022-09-04T14:45:21.094204Z",
"structure_string": "Ba6 In2 B18 O36\n1.0\n3.616719 -6.264341 0.000000\n3.616719 6.264341 0.000000\n0.000000 0.000000 17.148146\nBa In B O\n6 2 18 36\ndirect\n0.333333 0.666667 0.370040 Ba\n0.333333 0.666667 0.129960 Ba\n0.666667 0.333333 0.629960 Ba\n0.666667 0.333333 0.870040 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.720664 0.167392 0.078187 B\n0.279336 0.832608 0.578187 B\n0.505400 0.883792 0.750000 B\n0.553272 0.720664 0.921813 B\n0.446728 0.279336 0.421813 B\n0.832608 0.553272 0.421813 B\n0.494600 0.116208 0.250000 B\n0.378392 0.494600 0.750000 B\n0.167392 0.446728 0.578187 B\n0.883792 0.378392 0.250000 B\n0.446728 0.279336 0.078187 B\n0.279336 0.832608 0.921813 B\n0.720664 0.167392 0.421813 B\n0.116208 0.621608 0.750000 B\n0.621608 0.505400 0.250000 B\n0.832608 0.553272 0.078187 B\n0.553272 0.720664 0.578187 B\n0.167392 0.446728 0.921813 B\n0.166402 0.456944 0.750000 O\n0.615255 0.494223 0.421277 O\n0.413750 0.331238 0.750000 O\n0.245248 0.239305 0.422250 O\n0.505777 0.121032 0.421277 O\n0.331238 0.917489 0.250000 O\n0.505777 0.121032 0.078723 O\n0.121032 0.615255 0.921277 O\n0.833598 0.543056 0.250000 O\n0.754752 0.760695 0.577750 O\n0.239305 0.994057 0.922250 O\n0.005943 0.245248 0.577750 O\n0.494223 0.878968 0.921277 O\n0.994057 0.754752 0.422250 O\n0.543056 0.709458 0.750000 O\n0.384745 0.505777 0.921277 O\n0.760695 0.005943 0.077750 O\n0.384745 0.505777 0.578723 O\n0.878968 0.384745 0.078723 O\n0.994057 0.754752 0.077750 O\n0.615255 0.494223 0.078723 O\n0.494223 0.878968 0.578723 O\n0.709458 0.166402 0.250000 O\n0.082511 0.413750 0.250000 O\n0.239305 0.994057 0.577750 O\n0.917489 0.586250 0.750000 O\n0.290542 0.833598 0.750000 O\n0.456944 0.290542 0.250000 O\n0.878968 0.384745 0.421277 O\n0.121032 0.615255 0.578723 O\n0.586250 0.668762 0.250000 O\n0.760695 0.005943 0.422250 O\n0.668762 0.082511 0.750000 O\n0.005943 0.245248 0.922250 O\n0.245248 0.239305 0.077750 O\n0.754752 0.760695 0.922250 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Ba",
"In",
"B",
"O"
],
"chemical_system": "B-Ba-In-O",
"density": 3.8983257604433357,
"density_atomic": 0.07979108362017774,
"volume": 777.0291765322172,
"volume_molar": 7.547385605974033,
"formula_full": "Ba6 In2 B18 O36",
"formula_reduced": "Ba3In(BO2)9",
"formula_anonymous": "AB3C9D18",
"energy": -498.71715509,
"energy_per_atom": -8.043825082096774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.98515509,
"band_gap": 4.7265,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.087000Z",
"spacegroup": 176
},
{
"id": "mp-10167",
"created_at": "2022-09-04T14:45:21.105235Z",
"structure_string": "Na3 Sb1 S4\n1.0\n-3.626916 3.626916 3.626916\n3.626916 -3.626916 3.626916\n3.626916 3.626916 -3.626916\nNa Sb S\n3 1 4\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.000000 0.623076 0.000000 S\n0.376924 0.376924 0.376924 S\n0.000000 0.000000 0.623076 S\n0.623076 0.000000 0.000000 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Sb",
"S"
],
"chemical_system": "Na-S-Sb",
"density": 2.775573550587957,
"density_atomic": 0.04191963606638226,
"volume": 190.841351469071,
"volume_molar": 14.36591851719223,
"formula_full": "Na3 Sb1 S4",
"formula_reduced": "Na3SbS4",
"formula_anonymous": "AB3C4",
"energy": -32.70751584,
"energy_per_atom": -4.08843948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.69551584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.981000Z",
"spacegroup": 217
},
{
"id": "mp-562473",
"created_at": "2022-09-04T14:45:21.109168Z",
"structure_string": "Li2 Sn4 P6 O24\n1.0\n7.693491 -4.380868 0.000000\n7.693491 4.380868 0.000000\n5.198914 0.000000 7.166108\nLi Sn P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.142919 0.142919 0.142919 Sn\n0.642919 0.642919 0.642919 Sn\n0.857081 0.857081 0.857081 Sn\n0.357081 0.357081 0.357081 Sn\n0.250000 0.955700 0.544300 P\n0.455700 0.750000 0.044300 P\n0.750000 0.044300 0.455700 P\n0.955700 0.544300 0.250000 P\n0.044300 0.455700 0.750000 P\n0.544300 0.250000 0.955700 P\n0.304072 0.112890 0.509589 O\n0.766555 0.560015 0.413698 O\n0.086302 0.939985 0.733445 O\n0.413698 0.766555 0.560015 O\n0.233445 0.439985 0.586302 O\n0.612890 0.804072 0.009589 O\n0.695928 0.887110 0.490411 O\n0.887110 0.490411 0.695928 O\n0.804072 0.009589 0.612890 O\n0.439985 0.586302 0.233445 O\n0.509589 0.304072 0.112890 O\n0.387110 0.195928 0.990411 O\n0.560015 0.413698 0.766555 O\n0.112890 0.509589 0.304072 O\n0.060015 0.266555 0.913698 O\n0.733445 0.086302 0.939985 O\n0.990411 0.387110 0.195928 O\n0.586302 0.233445 0.439985 O\n0.490411 0.695928 0.887110 O\n0.195928 0.990411 0.387110 O\n0.913698 0.060015 0.266555 O\n0.939985 0.733445 0.086302 O\n0.266555 0.913698 0.060015 O\n0.009589 0.612890 0.804072 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.638845211418919,
"density_atomic": 0.07452560979653072,
"volume": 483.05542347505695,
"volume_molar": 8.08063265291167,
"formula_full": "Li2 Sn4 P6 O24",
"formula_reduced": "LiSn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -261.9422045,
"energy_per_atom": -7.276172347222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.4542045,
"band_gap": 3.1282,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.168000Z",
"spacegroup": 167
},
{
"id": "mp-19192",
"created_at": "2022-09-04T14:45:21.127399Z",
"structure_string": "Y4 Mn2 Ni2 O12\n1.0\n5.279875 0.000004 0.018260\n0.000004 5.599818 -0.000014\n0.027528 -0.000019 7.579403\nY Mn Ni O\n4 2 2 12\ndirect\n0.480900 0.429282 0.748714 Y\n0.019099 0.929283 0.751287 Y\n0.519100 0.570718 0.251286 Y\n0.980901 0.070717 0.248713 Y\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.202019 0.188055 0.947455 O\n0.297981 0.688054 0.552545 O\n0.797981 0.811945 0.052545 O\n0.702019 0.311946 0.447455 O\n0.183538 0.207259 0.557522 O\n0.316461 0.707258 0.942478 O\n0.816461 0.792741 0.442478 O\n0.683539 0.292742 0.057522 O\n0.108072 0.462765 0.257620 O\n0.391928 0.962765 0.242381 O\n0.891928 0.537235 0.742380 O\n0.608072 0.037235 0.757619 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O-Y",
"density": 5.741904195255151,
"density_atomic": 0.08924890541622603,
"volume": 224.09238417801222,
"volume_molar": 6.747579403819932,
"formula_full": "Y4 Mn2 Ni2 O12",
"formula_reduced": "Y2MnNiO6",
"formula_anonymous": "ABC2D6",
"energy": -171.75511284000004,
"energy_per_atom": -8.587755642000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.09311284,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.999928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.544000Z",
"spacegroup": 14
},
{
"id": "mp-556186",
"created_at": "2022-09-04T14:45:21.139118Z",
"structure_string": "P8 S4 N12 Cl20 O4\n1.0\n7.947273 0.000000 0.000000\n0.000000 8.861198 0.000000\n0.000000 0.000000 17.266152\nP S N Cl O\n8 4 12 20 4\ndirect\n0.312182 0.296699 0.119688 P\n0.912322 0.953784 0.287781 P\n0.687818 0.796699 0.380312 P\n0.187818 0.703301 0.619688 P\n0.412322 0.546216 0.712219 P\n0.087678 0.453784 0.212219 P\n0.812182 0.203301 0.880312 P\n0.587678 0.046216 0.787781 P\n0.176994 0.390637 0.624150 S\n0.823006 0.890637 0.875850 S\n0.676994 0.109363 0.375850 S\n0.323006 0.609363 0.124150 S\n0.306223 0.394944 0.692516 N\n0.151369 0.300292 0.174367 N\n0.409487 0.454719 0.104888 N\n0.651369 0.199708 0.825633 N\n0.193777 0.605056 0.192516 N\n0.590513 0.954719 0.395112 N\n0.090513 0.545281 0.604888 N\n0.848631 0.800292 0.325633 N\n0.693777 0.894944 0.807484 N\n0.806223 0.105056 0.307484 N\n0.909487 0.045281 0.895112 N\n0.348631 0.699708 0.674367 N\n0.748042 0.297353 0.981856 Cl\n0.180433 0.662053 0.025791 Cl\n0.014953 0.846280 0.660039 Cl\n0.819567 0.162053 0.474209 Cl\n0.154669 0.983660 0.315461 Cl\n0.751958 0.702647 0.481856 Cl\n0.654669 0.516340 0.684539 Cl\n0.845331 0.483660 0.184539 Cl\n0.915351 0.938084 0.172513 Cl\n0.680433 0.837947 0.974209 Cl\n0.485047 0.153720 0.160039 Cl\n0.251958 0.797353 0.518144 Cl\n0.345331 0.016340 0.815461 Cl\n0.415351 0.561916 0.827487 Cl\n0.985047 0.346280 0.839961 Cl\n0.248042 0.202647 0.018144 Cl\n0.514953 0.653720 0.339961 Cl\n0.084649 0.438084 0.327487 Cl\n0.584649 0.061916 0.672513 Cl\n0.319567 0.337947 0.525791 Cl\n0.558131 0.229979 0.368513 O\n0.058131 0.270021 0.631487 O\n0.941869 0.770021 0.868513 O\n0.441869 0.729979 0.131487 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"P",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-S",
"density": 1.7988326515426016,
"density_atomic": 0.03947617857008208,
"volume": 1215.9231652776516,
"volume_molar": 15.255125947180755,
"formula_full": "P8 S4 N12 Cl20 O4",
"formula_reduced": "P2SN3Cl5O",
"formula_anonymous": "ABC2D3E5",
"energy": -256.38708446,
"energy_per_atom": -5.341397592916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.02708446,
"band_gap": 3.9195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.398000Z",
"spacegroup": 19
},
{
"id": "mp-23636",
"created_at": "2022-09-04T14:45:21.140567Z",
"structure_string": "Cs6 Np2 Cl8 O4\n1.0\n3.723076 7.835919 0.000000\n-3.723076 7.835919 0.000000\n0.000000 5.939687 11.599306\nCs Np Cl O\n6 2 8 4\ndirect\n0.161414 0.534246 0.130881 Cs\n0.465754 0.838586 0.369119 Cs\n0.838586 0.465754 0.869119 Cs\n0.534246 0.161414 0.630881 Cs\n0.912607 0.087393 0.250000 Cs\n0.087393 0.912607 0.750000 Cs\n0.000000 0.500000 0.500000 Np\n0.500000 0.000000 0.000000 Np\n0.704579 0.606271 0.129343 Cl\n0.393729 0.295421 0.370657 Cl\n0.295421 0.393729 0.870657 Cl\n0.606271 0.704579 0.629343 Cl\n0.277847 0.915993 0.952726 Cl\n0.084007 0.722153 0.547274 Cl\n0.722153 0.084007 0.047274 Cl\n0.915993 0.277847 0.452726 Cl\n0.913784 0.692185 0.368008 O\n0.307815 0.086216 0.131992 O\n0.086216 0.307815 0.631992 O\n0.692185 0.913784 0.868008 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Cs",
"Np",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-Np-O",
"density": 3.9724338495729623,
"density_atomic": 0.02955127032088044,
"volume": 676.7898565046908,
"volume_molar": 20.378618904057248,
"formula_full": "Cs6 Np2 Cl8 O4",
"formula_reduced": "Cs3Np(Cl2O)2",
"formula_anonymous": "AB2C3D4",
"energy": -117.95115964,
"energy_per_atom": -5.897557982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.29115964,
"band_gap": 0.2279,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.398000Z",
"spacegroup": 15
}
]
}