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=-created_at&page=10134",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=10132",
"results": [
{
"id": "mp-1197351",
"created_at": "2022-09-04T14:40:28.000646Z",
"structure_string": "U8 Re12 Si20\n1.0\n10.964959 0.000000 0.000000\n0.000000 10.964959 0.000000\n0.000000 0.000000 5.480952\nU Re Si\n8 12 20\ndirect\n0.570937 0.736480 0.500000 U\n0.429063 0.263520 0.500000 U\n0.070937 0.763520 0.000000 U\n0.929063 0.236480 0.000000 U\n0.263520 0.570937 0.500000 U\n0.736480 0.429063 0.500000 U\n0.236480 0.070937 0.000000 U\n0.763520 0.929063 0.000000 U\n0.874259 0.859574 0.500000 Re\n0.125741 0.140426 0.500000 Re\n0.374259 0.640426 0.000000 Re\n0.625741 0.359574 0.000000 Re\n0.140426 0.874259 0.500000 Re\n0.859574 0.125741 0.500000 Re\n0.359574 0.374259 0.000000 Re\n0.640426 0.625741 0.000000 Re\n0.500000 0.000000 0.250000 Re\n0.000000 0.500000 0.750000 Re\n0.000000 0.500000 0.250000 Re\n0.500000 0.000000 0.750000 Re\n0.676464 0.176464 0.250000 Si\n0.323536 0.823536 0.250000 Si\n0.176464 0.323536 0.750000 Si\n0.823536 0.676464 0.750000 Si\n0.823536 0.676464 0.250000 Si\n0.176464 0.323536 0.250000 Si\n0.676464 0.176464 0.750000 Si\n0.323536 0.823536 0.750000 Si\n0.500000 0.500000 0.268317 Si\n0.000000 0.000000 0.768317 Si\n0.500000 0.500000 0.731683 Si\n0.000000 0.000000 0.231683 Si\n0.684646 0.976685 0.500000 Si\n0.315354 0.023315 0.500000 Si\n0.184646 0.523315 0.000000 Si\n0.815354 0.476685 0.000000 Si\n0.023315 0.684646 0.500000 Si\n0.976685 0.315354 0.500000 Si\n0.476685 0.184646 0.000000 Si\n0.523315 0.815354 0.000000 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
"U",
"Re",
"Si"
],
"chemical_system": "Re-Si-U",
"density": 11.844486243540631,
"density_atomic": 0.0607001785277907,
"volume": 658.9766450470418,
"volume_molar": 9.921125285064607,
"formula_full": "U8 Re12 Si20",
"formula_reduced": "U2Re3Si5",
"formula_anonymous": "A2B3C5",
"energy": -363.12968,
"energy_per_atom": -9.078242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.54968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.144429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.087000Z",
"spacegroup": 128
},
{
"id": "mp-753732",
"created_at": "2022-09-04T14:40:27.999553Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n0.074044 -5.452973 -4.949281\n-0.066275 5.346127 -5.070654\n6.324425 0.030617 -4.989511\nLi Co Si O\n8 4 4 16\ndirect\n0.332848 0.161032 0.000918 Li\n0.832842 0.661043 0.000921 Li\n0.657206 0.838054 0.500735 Li\n0.157200 0.338060 0.500736 Li\n0.447745 0.796330 0.252394 Li\n0.947734 0.296329 0.252399 Li\n0.291436 0.952309 0.752432 Li\n0.791444 0.452319 0.752425 Li\n0.076112 0.910765 0.507480 Co\n0.906036 0.080510 0.007242 Co\n0.576105 0.410755 0.507485 Co\n0.406031 0.580505 0.007242 Co\n0.529528 0.207109 0.252587 Si\n0.029504 0.707106 0.252591 Si\n0.202448 0.533786 0.752843 Si\n0.702442 0.033784 0.752846 Si\n0.119839 0.940098 0.036494 O\n0.619857 0.440113 0.036525 O\n0.435675 0.624400 0.536930 O\n0.935674 0.124396 0.536914 O\n0.228078 0.615497 0.251826 O\n0.728093 0.115488 0.251841 O\n0.110715 0.732198 0.752280 O\n0.610730 0.232202 0.752266 O\n0.360343 0.045209 0.253461 O\n0.860329 0.545225 0.253453 O\n0.040593 0.364935 0.753381 O\n0.540604 0.864932 0.753369 O\n0.903005 0.723837 0.469010 O\n0.403005 0.223852 0.468997 O\n0.219008 0.406874 0.969390 O\n0.718972 0.906899 0.969408 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.201994317682924,
"density_atomic": 0.09355032082276155,
"volume": 342.0618948023334,
"volume_molar": 6.437327747287389,
"formula_full": "Li8 Co4 Si4 O16",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -225.03029204,
"energy_per_atom": -7.03219662625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.48629204,
"band_gap": 2.6410000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.693000Z",
"spacegroup": 7
},
{
"id": "mp-1206694",
"created_at": "2022-09-04T14:40:27.997404Z",
"structure_string": "Mn1 Ga1 Ir1\n1.0\n0.000000 2.912193 2.912193\n2.912193 0.000000 2.912193\n2.912193 2.912193 0.000000\nMn Ga Ir\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mn",
"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Mn",
"density": 10.652481555750867,
"density_atomic": 0.06073384799587927,
"volume": 49.39584925038089,
"volume_molar": 9.915625238184473,
"formula_full": "Mn1 Ga1 Ir1",
"formula_reduced": "MnGaIr",
"formula_anonymous": "ABC",
"energy": -20.84928175,
"energy_per_atom": -6.949760583333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.84928175,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0582729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.219000Z",
"spacegroup": 216
},
{
"id": "mp-850884",
"created_at": "2022-09-04T14:40:27.996842Z",
"structure_string": "Na12 Mn4 As2 C8 O32\n1.0\n0.000000 7.136237 7.136237\n7.136237 0.000000 7.136237\n7.136237 7.136237 0.000000\nNa Mn As C O\n12 4 2 8 32\ndirect\n0.960000 0.960000 0.540000 Na\n0.710000 0.290000 0.290000 Na\n0.960000 0.540000 0.960000 Na\n0.540000 0.960000 0.540000 Na\n0.710000 0.710000 0.290000 Na\n0.290000 0.710000 0.710000 Na\n0.540000 0.540000 0.960000 Na\n0.960000 0.540000 0.540000 Na\n0.290000 0.710000 0.290000 Na\n0.710000 0.290000 0.710000 Na\n0.540000 0.960000 0.960000 Na\n0.290000 0.290000 0.710000 Na\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.750000 0.750000 0.750000 As\n0.500000 0.500000 0.500000 As\n0.341937 0.974190 0.341937 C\n0.341937 0.341937 0.974190 C\n0.974190 0.341937 0.341937 C\n0.341937 0.341937 0.341937 C\n0.908063 0.908063 0.908063 C\n0.275810 0.908063 0.908063 C\n0.908063 0.908063 0.275810 C\n0.908063 0.275810 0.908063 C\n0.931077 0.022494 0.277582 O\n0.768846 0.277582 0.022494 O\n0.227506 0.972418 0.318923 O\n0.318923 0.972418 0.481154 O\n0.680343 0.680343 0.680343 O\n0.972418 0.318923 0.227506 O\n0.972418 0.227506 0.481154 O\n0.680343 0.680343 0.958970 O\n0.958970 0.680343 0.680343 O\n0.481154 0.318923 0.972418 O\n0.227506 0.481154 0.972418 O\n0.680343 0.958970 0.680343 O\n0.481154 0.227506 0.318923 O\n0.972418 0.481154 0.318923 O\n0.227506 0.318923 0.481154 O\n0.931077 0.768846 0.022494 O\n0.318923 0.481154 0.227506 O\n0.022494 0.931077 0.768846 O\n0.277582 0.768846 0.931077 O\n0.768846 0.022494 0.931077 O\n0.569657 0.291030 0.569657 O\n0.022494 0.768846 0.277582 O\n0.768846 0.931077 0.277582 O\n0.291030 0.569657 0.569657 O\n0.569657 0.569657 0.291030 O\n0.277582 0.022494 0.768846 O\n0.277582 0.931077 0.022494 O\n0.569657 0.569657 0.569657 O\n0.931077 0.277582 0.768846 O\n0.022494 0.277582 0.931077 O\n0.481154 0.972418 0.227506 O\n0.318923 0.227506 0.972418 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Mn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Mn-Na-O",
"density": 2.8638427081160427,
"density_atomic": 0.07979766865183938,
"volume": 726.8382771062707,
"volume_molar": 7.546762783603186,
"formula_full": "Na12 Mn4 As2 C8 O32",
"formula_reduced": "Na6Mn2As(CO4)4",
"formula_anonymous": "AB2C4D6E16",
"energy": -409.50536066,
"energy_per_atom": -7.0604372527586206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.84936066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.58759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.140000Z",
"spacegroup": 203
},
{
"id": "mp-1227098",
"created_at": "2022-09-04T14:40:27.994502Z",
"structure_string": "Ce2 Co3 Ge4 Ru1\n1.0\n4.121101 0.000000 0.000000\n0.000000 4.121101 0.000000\n0.000000 0.000000 10.043661\nCe Co Ge Ru\n2 3 4 1\ndirect\n0.000000 0.000000 0.996048 Ce\n0.500000 0.500000 0.503952 Ce\n0.500000 0.000000 0.750000 Co\n0.500000 0.000000 0.250000 Co\n0.000000 0.500000 0.750000 Co\n0.500000 0.500000 0.125109 Ge\n0.000000 0.000000 0.636118 Ge\n0.000000 0.000000 0.374891 Ge\n0.500000 0.500000 0.863882 Ge\n0.000000 0.500000 0.250000 Ru\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ce",
"Co",
"Ge",
"Ru"
],
"chemical_system": "Ce-Co-Ge-Ru",
"density": 8.26161740907851,
"density_atomic": 0.05862480856834205,
"volume": 170.5762499564066,
"volume_molar": 10.272341875504242,
"formula_full": "Ce2 Co3 Ge4 Ru1",
"formula_reduced": "Ce2Co3Ge4Ru",
"formula_anonymous": "AB2C3D4",
"energy": -66.90519169,
"energy_per_atom": -6.690519169,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.90519169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2574758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.013000Z",
"spacegroup": 115
},
{
"id": "mp-662553",
"created_at": "2022-09-04T14:40:27.994485Z",
"structure_string": "B16 Pb16 S40\n1.0\n9.746976 0.000000 0.000000\n0.000000 9.746976 0.000000\n0.000000 0.000000 15.762907\nB Pb S\n16 16 40\ndirect\n0.926330 0.771180 0.431228 B\n0.570136 0.592460 0.815887 B\n0.771180 0.926330 0.568772 B\n0.728820 0.426330 0.681228 B\n0.907540 0.070136 0.065887 B\n0.573670 0.271180 0.818772 B\n0.092460 0.929864 0.565887 B\n0.407540 0.429864 0.684113 B\n0.592460 0.570136 0.184113 B\n0.073670 0.228820 0.931228 B\n0.271180 0.573670 0.181228 B\n0.228820 0.073670 0.068772 B\n0.929864 0.092460 0.434113 B\n0.426330 0.728820 0.318772 B\n0.429864 0.407540 0.315887 B\n0.070136 0.907540 0.934113 B\n0.730182 0.450594 0.429007 Pb\n0.558245 0.856895 0.087640 Pb\n0.049406 0.230182 0.679007 Pb\n0.941755 0.356895 0.162360 Pb\n0.549406 0.269818 0.070993 Pb\n0.058245 0.643105 0.662360 Pb\n0.856895 0.558245 0.912360 Pb\n0.441755 0.143105 0.587640 Pb\n0.643105 0.058245 0.337640 Pb\n0.769818 0.950594 0.820993 Pb\n0.143105 0.441755 0.412360 Pb\n0.269818 0.549406 0.929007 Pb\n0.230182 0.049406 0.320993 Pb\n0.356895 0.941755 0.837640 Pb\n0.950594 0.769818 0.179007 Pb\n0.450594 0.730182 0.570993 Pb\n0.931782 0.932890 0.360013 S\n0.734383 0.594594 0.747891 S\n0.576281 0.750219 0.887817 S\n0.235407 0.235407 0.000000 S\n0.234383 0.905406 0.002109 S\n0.250219 0.923719 0.637817 S\n0.905406 0.234383 0.997891 S\n0.568218 0.432890 0.889987 S\n0.429023 0.883227 0.395084 S\n0.068218 0.067110 0.860013 S\n0.094594 0.765617 0.497891 S\n0.932890 0.931782 0.639987 S\n0.423719 0.249781 0.387817 S\n0.076281 0.749781 0.862183 S\n0.616773 0.929023 0.645084 S\n0.096087 0.096087 0.500000 S\n0.405406 0.265617 0.752109 S\n0.432890 0.568218 0.110013 S\n0.265617 0.405406 0.247891 S\n0.765617 0.094594 0.502109 S\n0.749781 0.076281 0.137817 S\n0.403913 0.596087 0.750000 S\n0.383227 0.070977 0.145084 S\n0.264593 0.735407 0.250000 S\n0.596087 0.403913 0.250000 S\n0.594594 0.734383 0.252109 S\n0.431782 0.567110 0.389987 S\n0.249781 0.423719 0.612183 S\n0.903913 0.903913 0.000000 S\n0.929023 0.616773 0.354916 S\n0.735407 0.264593 0.750000 S\n0.067110 0.068218 0.139987 S\n0.567110 0.431782 0.610013 S\n0.116773 0.570977 0.104916 S\n0.764593 0.764593 0.500000 S\n0.750219 0.576281 0.112183 S\n0.070977 0.383227 0.854916 S\n0.570977 0.116773 0.895084 S\n0.923719 0.250219 0.362183 S\n0.883227 0.429023 0.604916 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"B",
"Pb",
"S"
],
"chemical_system": "B-Pb-S",
"density": 5.290077281856648,
"density_atomic": 0.04807910667826855,
"volume": 1497.5319837326251,
"volume_molar": 12.52548388699986,
"formula_full": "B16 Pb16 S40",
"formula_reduced": "B2Pb2S5",
"formula_anonymous": "A2B2C5",
"energy": -387.02799652,
"energy_per_atom": -5.375388840555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.90799652,
"band_gap": 1.6658999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1712737,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.601000Z",
"spacegroup": 92
},
{
"id": "mp-622198",
"created_at": "2022-09-04T14:40:27.985497Z",
"structure_string": "Ti6 Bi8 O24\n1.0\n2.714141 -2.757824 0.000000\n2.714141 2.757824 0.000000\n0.000000 0.000000 33.507989\nTi Bi O\n6 8 24\ndirect\n0.989616 0.989616 0.500000 Ti\n0.514931 0.489028 0.128997 Ti\n0.489616 0.489616 0.000000 Ti\n0.014931 0.989028 0.371003 Ti\n0.489028 0.514931 0.871003 Ti\n0.989028 0.014931 0.628997 Ti\n0.020126 0.986144 0.788200 Bi\n0.520126 0.486144 0.711800 Bi\n0.917210 0.070384 0.933575 Bi\n0.417210 0.570384 0.566425 Bi\n0.070384 0.917210 0.066425 Bi\n0.486144 0.520126 0.288200 Bi\n0.570384 0.417210 0.433575 Bi\n0.986144 0.020126 0.211800 Bi\n0.507598 0.017839 0.500450 O\n0.991015 0.024780 0.682486 O\n0.524780 0.491015 0.182486 O\n0.011380 0.498944 0.749997 O\n0.481293 0.005435 0.117055 O\n0.486535 0.527721 0.059543 O\n0.523152 0.000869 0.883099 O\n0.527721 0.486535 0.940457 O\n0.491015 0.524780 0.817514 O\n0.027721 0.986535 0.559543 O\n0.000869 0.523152 0.116901 O\n0.517839 0.007598 0.000450 O\n0.007598 0.517839 0.999550 O\n0.017839 0.507598 0.499550 O\n0.023152 0.500869 0.616901 O\n0.998944 0.511380 0.249997 O\n0.505435 0.981293 0.617055 O\n0.500869 0.023152 0.383099 O\n0.986535 0.027721 0.440457 O\n0.005435 0.481293 0.882945 O\n0.498944 0.011380 0.250003 O\n0.024780 0.991015 0.317514 O\n0.511380 0.998944 0.750003 O\n0.981293 0.505435 0.382945 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ti",
"density": 7.756213996422318,
"density_atomic": 0.07575412468997851,
"volume": 501.6228509736448,
"volume_molar": 7.949587939462611,
"formula_full": "Ti6 Bi8 O24",
"formula_reduced": "Ti3(BiO3)4",
"formula_anonymous": "A3B4C12",
"energy": -292.64074853,
"energy_per_atom": -7.701072329736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.15274853,
"band_gap": 1.6328000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051506,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.905000Z",
"spacegroup": 41
},
{
"id": "mp-1209750",
"created_at": "2022-09-04T14:40:27.985023Z",
"structure_string": "Rb6 Np2 O18\n1.0\n-0.092675 0.000000 7.651914\n-5.907859 5.669172 0.169671\n-5.907859 -5.669172 0.169671\nRb Np O\n6 2 18\ndirect\n0.546712 0.758668 0.576719 Rb\n0.453288 0.241333 0.423281 Rb\n0.953288 0.423281 0.241333 Rb\n0.046712 0.576719 0.758668 Rb\n0.250000 0.030333 0.969667 Rb\n0.750000 0.969667 0.030333 Rb\n0.000000 0.000000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n0.250000 0.541702 0.458298 O\n0.750000 0.458298 0.541702 O\n0.534655 0.187538 0.764029 O\n0.465345 0.812462 0.235971 O\n0.965345 0.235971 0.812462 O\n0.034655 0.764029 0.187538 O\n0.111011 0.113068 0.320259 O\n0.888989 0.886932 0.679741 O\n0.388989 0.679741 0.886932 O\n0.611011 0.320259 0.113068 O\n0.937590 0.250356 0.656211 O\n0.062410 0.749644 0.343789 O\n0.562410 0.343789 0.749644 O\n0.437590 0.656211 0.250356 O\n0.215958 0.978834 0.604833 O\n0.784042 0.021166 0.395167 O\n0.284042 0.395167 0.021166 O\n0.715958 0.604833 0.978834 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Rb",
"Np",
"O"
],
"chemical_system": "Np-O-Rb",
"density": 4.131341031770905,
"density_atomic": 0.05074282065260891,
"volume": 512.3877558561228,
"volume_molar": 11.867966113331098,
"formula_full": "Rb6 Np2 O18",
"formula_reduced": "Rb3NpO9",
"formula_anonymous": "AB3C9",
"energy": -159.88423402,
"energy_per_atom": -6.149393616153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.98623402,
"band_gap": 0.4282999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.748000Z",
"spacegroup": 15
},
{
"id": "mp-1175165",
"created_at": "2022-09-04T14:40:27.980486Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.478095 7.571123 0.000000\n-1.478095 7.571123 0.000000\n0.000000 3.036945 9.702087\nLi Mn Co O\n7 2 3 12\ndirect\n0.167256 0.167256 0.269953 Li\n0.840053 0.840053 0.732512 Li\n0.493352 0.493352 0.271918 Li\n0.174394 0.174394 0.722830 Li\n0.827976 0.827976 0.265359 Li\n0.498045 0.498045 0.737801 Li\n0.667713 0.667713 0.495926 Li\n0.998430 0.998430 0.999431 Mn\n0.668264 0.668264 0.999340 Mn\n0.332471 0.332471 0.001925 Co\n0.005165 0.005165 0.500335 Co\n0.325541 0.325541 0.502296 Co\n0.234725 0.234725 0.888392 O\n0.922021 0.922021 0.392442 O\n0.575186 0.575186 0.893862 O\n0.261805 0.261805 0.376232 O\n0.919095 0.919095 0.888317 O\n0.577766 0.577766 0.383010 O\n0.072408 0.072408 0.614489 O\n0.745518 0.745518 0.113582 O\n0.416612 0.416612 0.613508 O\n0.090663 0.090663 0.103160 O\n0.753265 0.753265 0.620872 O\n0.432277 0.432277 0.112508 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.031924448709145,
"density_atomic": 0.11052319518026195,
"volume": 217.14898814548656,
"volume_molar": 5.448757385432047,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -155.11191613,
"energy_per_atom": -6.462996505416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.61791613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.7915086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.018000Z",
"spacegroup": 8
},
{
"id": "mp-559658",
"created_at": "2022-09-04T14:40:27.976262Z",
"structure_string": "Na24 S24 O36\n1.0\n8.073259 0.000000 0.000000\n0.000000 10.809374 0.000000\n0.000000 0.000000 16.082668\nNa S O\n24 24 36\ndirect\n0.702596 0.985407 0.878667 Na\n0.788650 0.455643 0.863255 Na\n0.944793 0.751938 0.015923 Na\n0.788650 0.955643 0.636745 Na\n0.951635 0.749970 0.454879 Na\n0.584630 0.259084 0.233611 Na\n0.951635 0.249970 0.045121 Na\n0.944793 0.251938 0.484077 Na\n0.288650 0.044357 0.363255 Na\n0.084630 0.740916 0.766389 Na\n0.084630 0.240916 0.733611 Na\n0.881524 0.486538 0.249606 Na\n0.202596 0.514593 0.378667 Na\n0.288650 0.544357 0.136745 Na\n0.202596 0.014593 0.121333 Na\n0.451635 0.750030 0.954879 Na\n0.381524 0.013462 0.749606 Na\n0.381524 0.513462 0.750394 Na\n0.451635 0.250030 0.545121 Na\n0.444793 0.748062 0.515923 Na\n0.702596 0.485407 0.621333 Na\n0.444793 0.248062 0.984077 Na\n0.584630 0.759084 0.266389 Na\n0.881524 0.986538 0.250394 Na\n0.661780 0.221255 0.739145 S\n0.161780 0.278745 0.239145 S\n0.231768 0.984907 0.933559 S\n0.635566 0.126054 0.411205 S\n0.066462 0.994365 0.838724 S\n0.456400 0.274704 0.803127 S\n0.066462 0.494365 0.661276 S\n0.956400 0.225296 0.303127 S\n0.731768 0.515093 0.433559 S\n0.161780 0.778745 0.260855 S\n0.661780 0.721255 0.760855 S\n0.647146 0.440507 0.077467 S\n0.731768 0.015093 0.066441 S\n0.231768 0.484907 0.566441 S\n0.456400 0.774704 0.696873 S\n0.647146 0.940507 0.422533 S\n0.135566 0.873946 0.588795 S\n0.566462 0.005635 0.161276 S\n0.147146 0.059493 0.577467 S\n0.135566 0.373946 0.911205 S\n0.956400 0.725296 0.196873 S\n0.566462 0.505635 0.338724 S\n0.635566 0.626054 0.088795 S\n0.147146 0.559493 0.922533 S\n0.810043 0.774652 0.719428 O\n0.225108 0.600757 0.516493 O\n0.151613 0.235673 0.151764 O\n0.987267 0.114611 0.607041 O\n0.668099 0.082180 0.742553 O\n0.674733 0.405864 0.989300 O\n0.674733 0.905864 0.510700 O\n0.668099 0.582180 0.757447 O\n0.284422 0.609384 0.869764 O\n0.174733 0.094136 0.489300 O\n0.310043 0.725348 0.219428 O\n0.487267 0.385389 0.107041 O\n0.284422 0.109384 0.630236 O\n0.899098 0.533117 0.396260 O\n0.899098 0.033117 0.103740 O\n0.784422 0.390616 0.130236 O\n0.174733 0.594136 0.010700 O\n0.168099 0.417820 0.242553 O\n0.692565 0.122719 0.011680 O\n0.692565 0.622719 0.488320 O\n0.725108 0.399243 0.483507 O\n0.151613 0.735673 0.348236 O\n0.310043 0.225348 0.280572 O\n0.725108 0.899243 0.016493 O\n0.192565 0.377281 0.511680 O\n0.399098 0.466883 0.603740 O\n0.168099 0.917820 0.257447 O\n0.651613 0.764327 0.848236 O\n0.192565 0.877281 0.988320 O\n0.225108 0.100757 0.983507 O\n0.399098 0.966883 0.896260 O\n0.651613 0.264327 0.651764 O\n0.487267 0.885389 0.392959 O\n0.784422 0.890616 0.369764 O\n0.987267 0.614611 0.892959 O\n0.810043 0.274652 0.780572 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Na",
"S",
"O"
],
"chemical_system": "Na-O-S",
"density": 2.244791166934812,
"density_atomic": 0.059851048141703604,
"volume": 1403.4841929772263,
"volume_molar": 10.061880195885548,
"formula_full": "Na24 S24 O36",
"formula_reduced": "Na2S2O3",
"formula_anonymous": "A2B2C3",
"energy": -455.2732544,
"energy_per_atom": -5.419919695238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.5412544,
"band_gap": 3.997100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.379000Z",
"spacegroup": 33
},
{
"id": "mp-561196",
"created_at": "2022-09-04T14:40:27.973402Z",
"structure_string": "Zn14 S14\n1.0\n1.926002 -3.335934 0.000000\n1.926002 3.335934 0.000000\n0.000000 0.000000 44.084819\nZn S\n14 14\ndirect\n0.666667 0.333333 0.071463 Zn\n0.000000 0.000000 0.642877 Zn\n0.333333 0.666667 0.785732 Zn\n0.333333 0.666667 0.571463 Zn\n0.000000 0.000000 0.142877 Zn\n0.000000 0.000000 0.357159 Zn\n0.666667 0.333333 0.928581 Zn\n0.333333 0.666667 0.214307 Zn\n0.666667 0.333333 0.714307 Zn\n0.666667 0.333333 0.285732 Zn\n0.333333 0.666667 0.000012 Zn\n0.666667 0.333333 0.500012 Zn\n0.000000 0.000000 0.857159 Zn\n0.333333 0.666667 0.428581 Zn\n0.333333 0.666667 0.482082 S\n0.333333 0.666667 0.053597 S\n0.666667 0.333333 0.339266 S\n0.000000 0.000000 0.410692 S\n0.666667 0.333333 0.767840 S\n0.000000 0.000000 0.910692 S\n0.000000 0.000000 0.196411 S\n0.666667 0.333333 0.124980 S\n0.333333 0.666667 0.839266 S\n0.666667 0.333333 0.982082 S\n0.666667 0.333333 0.553597 S\n0.333333 0.666667 0.267840 S\n0.000000 0.000000 0.696411 S\n0.333333 0.666667 0.624980 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 4.000116871818257,
"density_atomic": 0.04942706130222451,
"volume": 566.4912957052503,
"volume_molar": 12.18389400732786,
"formula_full": "Zn14 S14",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -105.29177181,
"energy_per_atom": -3.7604204217857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.24977181,
"band_gap": 2.0271,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.486000Z",
"spacegroup": 186
},
{
"id": "mp-1647042",
"created_at": "2022-09-04T14:40:27.973025Z",
"structure_string": "Li8 Cr2 Te2 W4 O24\n1.0\n-5.499183 -2.929602 4.271456\n5.504226 -2.941109 4.270826\n0.605300 6.200700 4.270342\nLi Cr Te W O\n8 2 2 4 24\ndirect\n0.200481 0.791550 0.265951 Li\n0.702646 0.293980 0.269412 Li\n0.720594 0.781710 0.810432 Li\n0.230193 0.275830 0.797685 Li\n0.708326 0.296677 0.809604 Li\n0.207887 0.799061 0.804829 Li\n0.283138 0.216740 0.198897 Li\n0.745957 0.743425 0.236189 Li\n0.996131 0.000595 0.998805 Cr\n0.494617 0.501329 0.997868 Cr\n0.999925 0.501462 0.504236 Te\n0.494278 0.011729 0.517372 Te\n0.997036 0.010904 0.497837 W\n0.498495 0.507467 0.503128 W\n0.496604 0.992700 0.007259 W\n0.998888 0.495941 0.003853 W\n0.945349 0.745957 0.428439 O\n0.440227 0.253984 0.426969 O\n0.939003 0.943065 0.734898 O\n0.446176 0.428538 0.739723 O\n0.742951 0.934467 0.051802 O\n0.240944 0.437001 0.045804 O\n0.776422 0.080896 0.418169 O\n0.247912 0.570536 0.439091 O\n0.448924 0.756243 0.921663 O\n0.942455 0.256258 0.945155 O\n0.569757 0.076424 0.759279 O\n0.065061 0.561412 0.745955 O\n0.426949 0.923129 0.235357 O\n0.939054 0.439645 0.257365 O\n0.546245 0.241956 0.061289 O\n0.057101 0.741478 0.043841 O\n0.243977 0.942547 0.574559 O\n0.756541 0.418848 0.555365 O\n0.251642 0.052370 0.937316 O\n0.754525 0.545933 0.945844 O\n0.076509 0.039152 0.257521 O\n0.555954 0.551475 0.257444 O\n0.076351 0.258295 0.562791 O\n0.592370 0.721692 0.573409 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Te",
"W",
"O"
],
"chemical_system": "Cr-Li-O-Te-W",
"density": 5.9327792198325735,
"density_atomic": 0.09315905894566345,
"volume": 429.3731651296591,
"volume_molar": 6.464364097443828,
"formula_full": "Li8 Cr2 Te2 W4 O24",
"formula_reduced": "Li4CrTe(WO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -297.38783717,
"energy_per_atom": -7.43469592925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.14983717,
"band_gap": 0.4343999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0005984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.178000Z",
"spacegroup": 1
}
]
}