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=-energy_above_hull&page=12152",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12150",
"results": [
{
"id": "mp-1072088",
"created_at": "2022-09-04T14:46:37.778516Z",
"structure_string": "Ti2 S4\n1.0\n3.410792 0.000000 0.000000\n0.000000 5.435823 0.000000\n0.000000 0.000000 6.130934\nTi S\n2 4\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.746983 0.155538 S\n0.500000 0.253017 0.844462 S\n0.000000 0.246983 0.344462 S\n0.000000 0.753017 0.655538 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ti",
"S"
],
"chemical_system": "S-Ti",
"density": 3.272188388883109,
"density_atomic": 0.052784214964422795,
"volume": 113.67034641026817,
"volume_molar": 11.408980438676593,
"formula_full": "Ti2 S4",
"formula_reduced": "TiS2",
"formula_anonymous": "AB2",
"energy": -41.27761213,
"energy_per_atom": -6.879602021666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.26561213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.946000Z",
"spacegroup": 58
},
{
"id": "mp-1273854",
"created_at": "2022-09-04T14:46:37.782521Z",
"structure_string": "Sr4 Co4 O12\n1.0\n3.875425 0.014589 -0.001296\n0.014600 3.897141 0.001413\n-0.005816 0.005574 15.373472\nSr Co O\n4 4 12\ndirect\n0.500642 0.499560 0.122254 Sr\n0.499620 0.500202 0.377327 Sr\n0.499969 0.500426 0.622728 Sr\n0.499889 0.499843 0.877445 Sr\n0.999481 0.000349 0.499510 Co\n0.000118 0.000167 0.749700 Co\n0.999912 0.999728 0.999300 Co\n0.001329 0.999271 0.249670 Co\n0.001095 0.999261 0.120634 O\n0.998839 0.001426 0.379550 O\n0.000276 0.000814 0.620832 O\n0.999115 0.998390 0.879631 O\n0.999936 0.499191 0.000173 O\n0.999998 0.500166 0.249841 O\n0.999964 0.500713 0.500796 O\n0.000160 0.500105 0.749942 O\n0.500060 0.000053 0.000652 O\n0.499943 0.000029 0.249530 O\n0.499664 0.999977 0.500519 O\n0.499992 0.000327 0.749964 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 5.565603437986736,
"density_atomic": 0.08613879980012162,
"volume": 232.1834068550809,
"volume_molar": 6.991205791088231,
"formula_full": "Sr4 Co4 O12",
"formula_reduced": "SrCoO3",
"formula_anonymous": "ABC3",
"energy": -133.96900284,
"energy_per_atom": -6.698450142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.17300284,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0095115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.330000Z",
"spacegroup": 123
},
{
"id": "mp-796331",
"created_at": "2022-09-04T14:46:37.786217Z",
"structure_string": "Mo2 O10\n1.0\n6.067013 0.000000 0.000000\n0.000000 3.946721 0.000000\n0.000000 0.001855 7.752557\nMo O\n2 10\ndirect\n0.000000 0.868042 0.274512 Mo\n0.000000 0.991698 0.774712 Mo\n0.000000 0.422929 0.300957 O\n0.000000 0.442677 0.795164 O\n0.320465 0.941839 0.272799 O\n0.679535 0.941839 0.272799 O\n0.679690 0.974579 0.805049 O\n0.320310 0.974579 0.805049 O\n0.000000 0.939899 0.045183 O\n0.000000 0.920744 0.544743 O\n0.500000 0.780758 0.745688 O\n0.500000 0.800414 0.363348 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 3.1476030347481605,
"density_atomic": 0.06464350945534075,
"volume": 185.63348588446073,
"volume_molar": 9.315924848047462,
"formula_full": "Mo2 O10",
"formula_reduced": "MoO5",
"formula_anonymous": "AB5",
"energy": -78.53775495,
"energy_per_atom": -6.544812912499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.13375495,
"band_gap": 0.4892999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.508000Z",
"spacegroup": 6
},
{
"id": "mp-1028095",
"created_at": "2022-09-04T14:46:37.972151Z",
"structure_string": "Y1 Mg14 W1\n1.0\n6.433125 0.102552 0.000000\n-3.127749 5.417420 0.000000\n0.000000 0.000000 10.195942\nY Mg W\n1 14 1\ndirect\n0.158500 0.329249 0.125000 Y\n0.168471 0.334235 0.625000 Mg\n0.162134 0.831066 0.625000 Mg\n0.656474 0.322327 0.125000 Mg\n0.663528 0.334971 0.625000 Mg\n0.656474 0.834146 0.125000 Mg\n0.663528 0.828556 0.625000 Mg\n0.333038 0.156200 0.372155 Mg\n0.333038 0.156200 0.877845 Mg\n0.333038 0.676838 0.372155 Mg\n0.333038 0.676838 0.877845 Mg\n0.833953 0.166977 0.383691 Mg\n0.833953 0.166977 0.866309 Mg\n0.850655 0.675328 0.359579 Mg\n0.850655 0.675328 0.890421 Mg\n0.169523 0.834761 0.125000 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"W"
],
"chemical_system": "Mg-W-Y",
"density": 2.8385733581706734,
"density_atomic": 0.044616890937217005,
"volume": 358.6085821738346,
"volume_molar": 13.497445997467866,
"formula_full": "Y1 Mg14 W1",
"formula_reduced": "YMg14W",
"formula_anonymous": "ABC14",
"energy": -39.61174856,
"energy_per_atom": -2.475734285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.61174856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6851208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.194000Z",
"spacegroup": 38
},
{
"id": "mp-1187622",
"created_at": "2022-09-04T14:47:00.352222Z",
"structure_string": "Yb1 Ce1 Rh2\n1.0\n0.000000 3.413197 3.413197\n3.413197 0.000000 3.413197\n3.413197 3.413197 0.000000\nYb Ce Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Ce",
"Rh"
],
"chemical_system": "Ce-Rh-Yb",
"density": 10.836144281177997,
"density_atomic": 0.05029744564064711,
"volume": 79.52690139730399,
"volume_molar": 11.973054860530134,
"formula_full": "Yb1 Ce1 Rh2",
"formula_reduced": "YbCeRh2",
"formula_anonymous": "ABC2",
"energy": -25.03192024,
"energy_per_atom": -6.25798006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.03192024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.785000Z",
"spacegroup": 225
},
{
"id": "mp-1213190",
"created_at": "2022-09-04T14:46:37.730908Z",
"structure_string": "Dy8 Sc12 Si16\n1.0\n7.102792 0.000000 0.000000\n0.000000 7.391151 0.000000\n0.000000 0.000000 14.018482\nDy Sc Si\n8 12 16\ndirect\n0.012009 0.174544 0.097183 Dy\n0.987991 0.825456 0.902817 Dy\n0.487991 0.674544 0.902817 Dy\n0.987991 0.825456 0.597183 Dy\n0.512009 0.325456 0.097183 Dy\n0.012009 0.174544 0.402817 Dy\n0.512009 0.325456 0.402817 Dy\n0.487991 0.674544 0.597183 Dy\n0.160733 0.502783 0.750000 Sc\n0.839267 0.497217 0.250000 Sc\n0.339267 0.002783 0.250000 Sc\n0.660733 0.997217 0.750000 Sc\n0.330059 0.176559 0.624816 Sc\n0.669941 0.823441 0.375184 Sc\n0.169941 0.676559 0.375184 Sc\n0.669941 0.823441 0.124816 Sc\n0.830059 0.323441 0.624816 Sc\n0.330059 0.176559 0.875184 Sc\n0.830059 0.323441 0.875184 Sc\n0.169941 0.676559 0.124816 Sc\n0.033274 0.118832 0.750000 Si\n0.966726 0.881168 0.250000 Si\n0.466726 0.618832 0.250000 Si\n0.533274 0.381168 0.750000 Si\n0.285661 0.874535 0.750000 Si\n0.714339 0.125465 0.250000 Si\n0.214339 0.374535 0.250000 Si\n0.785661 0.625465 0.750000 Si\n0.157292 0.464564 0.539438 Si\n0.842708 0.535436 0.460562 Si\n0.342708 0.964564 0.460562 Si\n0.842708 0.535436 0.039438 Si\n0.657292 0.035436 0.539438 Si\n0.157292 0.464564 0.960562 Si\n0.657292 0.035436 0.960562 Si\n0.342708 0.964564 0.039438 Si\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Dy",
"Sc",
"Si"
],
"chemical_system": "Dy-Sc-Si",
"density": 5.164427340342538,
"density_atomic": 0.04891705924971311,
"volume": 735.939579201322,
"volume_molar": 12.31092149112647,
"formula_full": "Dy8 Sc12 Si16",
"formula_reduced": "Dy2Sc3Si4",
"formula_anonymous": "A2B3C4",
"energy": -228.51222677,
"energy_per_atom": -6.347561854722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.64822677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.228000Z",
"spacegroup": 62
},
{
"id": "mp-1046050",
"created_at": "2022-09-04T14:46:37.760271Z",
"structure_string": "Cr10 O14\n1.0\n1.509603 -5.082956 0.000000\n1.509603 5.082956 0.000000\n0.000000 0.000000 18.239468\nCr O\n10 14\ndirect\n0.732781 0.267219 0.574839 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.267219 0.732781 0.425161 Cr\n0.267219 0.732781 0.074839 Cr\n0.732781 0.267219 0.925161 Cr\n0.535264 0.464736 0.159658 Cr\n0.464736 0.535264 0.840342 Cr\n0.464736 0.535264 0.659658 Cr\n0.535264 0.464736 0.340342 Cr\n0.350691 0.649309 0.967904 O\n0.649309 0.350691 0.032096 O\n0.649309 0.350691 0.467904 O\n0.350691 0.649309 0.532096 O\n0.845846 0.154154 0.839496 O\n0.154154 0.845846 0.160504 O\n0.154154 0.845846 0.339496 O\n0.845846 0.154154 0.660504 O\n0.100715 0.899285 0.901035 O\n0.899285 0.100715 0.098965 O\n0.899285 0.100715 0.401035 O\n0.100715 0.899285 0.598965 O\n0.540934 0.459066 0.750000 O\n0.459066 0.540934 0.250000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.413398065339852,
"density_atomic": 0.08574128315779178,
"volume": 279.9118361202061,
"volume_molar": 7.0236186562747225,
"formula_full": "Cr10 O14",
"formula_reduced": "Cr5O7",
"formula_anonymous": "A5B7",
"energy": -210.98958177,
"energy_per_atom": -8.79123257375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.38158177,
"band_gap": 0.7811999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.224000Z",
"spacegroup": 63
},
{
"id": "mp-1080165",
"created_at": "2022-09-04T14:46:37.760800Z",
"structure_string": "Te2 Mo2 W2 S6\n1.0\n1.634886 -2.831706 0.000000\n1.634886 2.831706 0.000000\n0.000000 0.000000 37.131284\nTe Mo W S\n2 2 2 6\ndirect\n0.333333 0.666667 0.417856 Te\n0.333333 0.666667 0.521469 Te\n0.000000 0.000000 0.093923 Mo\n0.000000 0.000000 0.469655 Mo\n0.333333 0.666667 0.281754 W\n0.333333 0.666667 0.657584 W\n0.000000 0.000000 0.323347 S\n0.000000 0.000000 0.699155 S\n0.333333 0.666667 0.052460 S\n0.333333 0.666667 0.135403 S\n0.000000 0.000000 0.240177 S\n0.000000 0.000000 0.615966 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.864493815647794,
"density_atomic": 0.034904035935982666,
"volume": 343.79978355537867,
"volume_molar": 17.25342241523353,
"formula_full": "Te2 Mo2 W2 S6",
"formula_reduced": "TeMoWS3",
"formula_anonymous": "ABCD3",
"energy": -90.17454511,
"energy_per_atom": -7.514545425833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.31254511,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.478000Z",
"spacegroup": 156
},
{
"id": "mp-1183161",
"created_at": "2022-09-04T14:46:37.762002Z",
"structure_string": "Al3 Cu1\n1.0\n3.924151 0.000000 0.000000\n0.000000 3.924151 0.000000\n0.000000 0.000000 3.924151\nAl Cu\n3 1\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"Cu"
],
"chemical_system": "Al-Cu",
"density": 3.9705585803335137,
"density_atomic": 0.06619464535455986,
"volume": 60.42784848494482,
"volume_molar": 9.097625235007262,
"formula_full": "Al3 Cu1",
"formula_reduced": "Al3Cu",
"formula_anonymous": "AB3",
"energy": -15.48514951,
"energy_per_atom": -3.8712873775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.48514951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.384000Z",
"spacegroup": 221
},
{
"id": "mp-567694",
"created_at": "2022-09-04T14:46:37.764510Z",
"structure_string": "La4 C4 Cl2\n1.0\n2.118631 7.528459 0.000000\n-2.118631 7.528459 0.000000\n0.000000 1.344588 6.644087\nLa C Cl\n4 4 2\ndirect\n0.549120 0.152291 0.151403 La\n0.152291 0.549120 0.651403 La\n0.450880 0.847709 0.848597 La\n0.847709 0.450880 0.348597 La\n0.358629 0.086794 0.473320 C\n0.913206 0.641371 0.026680 C\n0.641371 0.913206 0.526680 C\n0.086794 0.358629 0.973320 C\n0.786755 0.213245 0.750000 Cl\n0.213245 0.786755 0.250000 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"C",
"Cl"
],
"chemical_system": "C-Cl-La",
"density": 5.28505899793401,
"density_atomic": 0.04718166704408502,
"volume": 211.94672902626195,
"volume_molar": 12.763730358177272,
"formula_full": "La4 C4 Cl2",
"formula_reduced": "La2C2Cl",
"formula_anonymous": "AB2C2",
"energy": -70.99435328,
"energy_per_atom": -7.099435328,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.76635328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.222000Z",
"spacegroup": 15
},
{
"id": "mp-21835",
"created_at": "2022-09-04T14:46:37.765363Z",
"structure_string": "Cs16 In16 Sb24\n1.0\n7.793963 0.000000 0.000000\n0.000000 16.151683 0.000000\n0.000000 0.177926 18.434922\nCs In Sb\n16 16 24\ndirect\n0.550839 0.554735 0.397333 Cs\n0.050839 0.445265 0.102667 Cs\n0.449161 0.445265 0.602667 Cs\n0.949161 0.554735 0.897333 Cs\n0.970519 0.075052 0.609696 Cs\n0.470519 0.924948 0.890304 Cs\n0.029481 0.924948 0.390304 Cs\n0.529481 0.075052 0.109696 Cs\n0.959514 0.347175 0.518341 Cs\n0.459514 0.652825 0.981659 Cs\n0.040486 0.652825 0.481659 Cs\n0.540486 0.347175 0.018341 Cs\n0.523223 0.857379 0.494689 Cs\n0.023223 0.142621 0.005311 Cs\n0.476777 0.142621 0.505311 Cs\n0.976777 0.857379 0.994689 Cs\n0.758494 0.405870 0.759342 In\n0.741506 0.405870 0.259342 In\n0.241506 0.594130 0.240658 In\n0.258494 0.594130 0.740658 In\n0.735667 0.181157 0.318195 In\n0.235667 0.818843 0.181805 In\n0.264333 0.818843 0.681805 In\n0.764333 0.181157 0.818195 In\n0.708371 0.907225 0.231774 In\n0.208371 0.092775 0.268226 In\n0.291629 0.092775 0.768226 In\n0.791629 0.907225 0.731774 In\n0.278126 0.315378 0.824599 In\n0.721874 0.684622 0.175401 In\n0.778126 0.684622 0.675401 In\n0.221874 0.315378 0.324599 In\n0.565183 0.326096 0.381509 Sb\n0.434817 0.673904 0.618491 Sb\n0.065183 0.673904 0.118491 Sb\n0.934817 0.326096 0.881509 Sb\n0.832312 0.253266 0.177414 Sb\n0.332312 0.746734 0.322586 Sb\n0.167688 0.746734 0.822586 Sb\n0.667688 0.253266 0.677414 Sb\n0.455721 0.474842 0.832392 Sb\n0.955721 0.525158 0.667608 Sb\n0.544279 0.525158 0.167608 Sb\n0.044279 0.474842 0.332392 Sb\n0.297621 0.245080 0.680467 Sb\n0.202379 0.245080 0.180467 Sb\n0.702379 0.754920 0.319533 Sb\n0.797621 0.754920 0.819533 Sb\n0.964178 0.028340 0.823354 Sb\n0.464178 0.971660 0.676646 Sb\n0.035822 0.971660 0.176646 Sb\n0.535822 0.028340 0.323354 Sb\n0.444819 0.166607 0.896429 Sb\n0.944819 0.833393 0.603571 Sb\n0.555181 0.833393 0.103571 Sb\n0.055181 0.166607 0.396429 Sb\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cs",
"In",
"Sb"
],
"chemical_system": "Cs-In-Sb",
"density": 4.927050752669266,
"density_atomic": 0.02413073778738371,
"volume": 2320.691579901818,
"volume_molar": 24.956305990563454,
"formula_full": "Cs16 In16 Sb24",
"formula_reduced": "Cs2In2Sb3",
"formula_anonymous": "A2B2C3",
"energy": -181.89222561,
"energy_per_atom": -3.2480754573214283,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.28422561,
"band_gap": 0.7882999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2270171,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.446000Z",
"spacegroup": 14
},
{
"id": "mp-686466",
"created_at": "2022-09-04T14:46:37.772095Z",
"structure_string": "Pr32 Si32 N54 Cl6 O28\n1.0\n10.520406 0.000000 0.000000\n-0.038111 10.527638 0.000000\n-0.135809 -0.097212 20.988869\nPr Si N Cl O\n32 32 54 6 28\ndirect\n0.043076 0.816787 0.345278 Pr\n0.039292 0.822790 0.844964 Pr\n0.101415 0.103482 0.552136 Pr\n0.178005 0.188621 0.224506 Pr\n0.187294 0.198917 0.731689 Pr\n0.192315 0.440968 0.087459 Pr\n0.217148 0.470705 0.585182 Pr\n0.311126 0.540043 0.342008 Pr\n0.301498 0.530130 0.843907 Pr\n0.320995 0.784589 0.485164 Pr\n0.311423 0.817732 0.980181 Pr\n0.398427 0.903168 0.302337 Pr\n0.409229 0.893730 0.801390 Pr\n0.449325 0.176246 0.094214 Pr\n0.457675 0.180805 0.594184 Pr\n0.543188 0.683956 0.153791 Pr\n0.528349 0.678032 0.638491 Pr\n0.610569 0.392307 0.949659 Pr\n0.618340 0.396017 0.445538 Pr\n0.684718 0.309729 0.271961 Pr\n0.673601 0.303712 0.771953 Pr\n0.693435 0.048236 0.913243 Pr\n0.692838 0.052307 0.410724 Pr\n0.819837 0.958190 0.153796 Pr\n0.797068 0.962474 0.655919 Pr\n0.825229 0.688972 0.025449 Pr\n0.815357 0.697761 0.517288 Pr\n0.888136 0.605170 0.198808 Pr\n0.961452 0.468471 0.771248 Pr\n0.946016 0.320354 0.403149 Pr\n0.959234 0.301121 0.914109 Pr\n0.850870 0.645400 0.678295 Pr\n0.072565 0.571164 0.463370 Si\n0.075542 0.570783 0.964559 Si\n0.080030 0.741122 0.098495 Si\n0.074115 0.754614 0.593600 Si\n0.196501 0.075213 0.372896 Si\n0.200909 0.078767 0.869746 Si\n0.242583 0.302060 0.458379 Si\n0.249081 0.301102 0.958107 Si\n0.253924 0.696912 0.710803 Si\n0.262367 0.695637 0.211736 Si\n0.306287 0.917354 0.124398 Si\n0.302806 0.922269 0.623030 Si\n0.417988 0.254683 0.347323 Si\n0.420690 0.253039 0.846804 Si\n0.427994 0.427194 0.214088 Si\n0.428229 0.428254 0.713282 Si\n0.570513 0.926029 0.036556 Si\n0.570371 0.928163 0.534580 Si\n0.580036 0.754196 0.902223 Si\n0.580154 0.758560 0.400204 Si\n0.689860 0.418964 0.128658 Si\n0.693635 0.423448 0.627493 Si\n0.738216 0.199031 0.041600 Si\n0.746968 0.198050 0.539832 Si\n0.754736 0.807124 0.289287 Si\n0.749703 0.808077 0.785619 Si\n0.803372 0.579895 0.375438 Si\n0.807516 0.581652 0.876413 Si\n0.916185 0.248330 0.153383 Si\n0.925583 0.252323 0.652072 Si\n0.928625 0.070553 0.285555 Si\n0.929778 0.072032 0.784926 Si\n0.059612 0.623652 0.041732 N\n0.063104 0.634628 0.538514 N\n0.077770 0.048367 0.317510 N\n0.080416 0.047820 0.815467 N\n0.136136 0.421941 0.471700 N\n0.141891 0.423122 0.970437 N\n0.154307 0.168367 0.436960 N\n0.160899 0.178358 0.928918 N\n0.189793 0.849147 0.079299 N\n0.178369 0.873255 0.574293 N\n0.323748 0.127461 0.326396 N\n0.332735 0.122124 0.823416 N\n0.353566 0.821691 0.188216 N\n0.337542 0.830489 0.689126 N\n0.363019 0.574422 0.224479 N\n0.352471 0.571752 0.719165 N\n0.368268 0.347250 0.411274 N\n0.376243 0.346030 0.910884 N\n0.423829 0.943123 0.069599 N\n0.425362 0.944524 0.570172 N\n0.443747 0.363628 0.288435 N\n0.445425 0.364085 0.787918 N\n0.549599 0.867371 0.459447 N\n0.549144 0.863159 0.961485 N\n0.575248 0.454409 0.184045 N\n0.577391 0.447230 0.684041 N\n0.626841 0.850830 0.335475 N\n0.633384 0.849875 0.839999 N\n0.630171 0.075614 0.028539 N\n0.638723 0.074321 0.529400 N\n0.639370 0.325772 0.066547 N\n0.647613 0.312338 0.572005 N\n0.675397 0.625758 0.921240 N\n0.676092 0.636074 0.421750 N\n0.688671 0.773000 0.710923 N\n0.724208 0.569878 0.594541 N\n0.796311 0.429904 0.842100 N\n0.760549 0.428483 0.354482 N\n0.784811 0.242794 0.464187 N\n0.778893 0.242447 0.965523 N\n0.818744 0.374226 0.175714 N\n0.829709 0.378863 0.676790 N\n0.848544 0.681181 0.314801 N\n0.852054 0.680989 0.812846 N\n0.866193 0.922304 0.275280 N\n0.863913 0.925416 0.773174 N\n0.851443 0.156734 0.094940 N\n0.876788 0.159756 0.587724 N\n0.924001 0.562613 0.431457 N\n0.926431 0.561526 0.932693 N\n0.931226 0.775273 0.124302 N\n0.927265 0.805168 0.614142 N\n0.948198 0.139889 0.213238 N\n0.951120 0.148410 0.713738 N\n0.081366 0.431308 0.286214 Cl\n0.423184 0.584041 0.037126 Cl\n0.575724 0.068539 0.214100 Cl\n0.560405 0.076337 0.713077 Cl\n0.931242 0.932521 0.459594 Cl\n0.919217 0.915504 0.960454 Cl\n0.061139 0.309212 0.140657 O\n0.074691 0.299575 0.634553 O\n0.133882 0.381171 0.804698 O\n0.140458 0.649974 0.163770 O\n0.132029 0.664491 0.659626 O\n0.167201 0.660082 0.417096 O\n0.165062 0.666051 0.919494 O\n0.208124 0.736315 0.283275 O\n0.192574 0.719699 0.782725 O\n0.241045 0.926322 0.392672 O\n0.242696 0.928624 0.889745 O\n0.279360 0.060699 0.154980 O\n0.258909 0.071327 0.642433 O\n0.306556 0.279446 0.031596 O\n0.289685 0.265725 0.533635 O\n0.337961 0.335621 0.167074 O\n0.340702 0.333231 0.666325 O\n0.374445 0.617838 0.554551 O\n0.431513 0.711065 0.877980 O\n0.431570 0.710982 0.379092 O\n0.570063 0.210382 0.866458 O\n0.565775 0.209871 0.368181 O\n0.663473 0.832778 0.080886 O\n0.661228 0.834877 0.577624 O\n0.709135 0.758606 0.215849 O\n0.732522 0.567170 0.105611 O\n0.836065 0.158938 0.331903 O\n0.838412 0.158373 0.832520 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Pr",
"Si",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Pr-Si",
"density": 4.875165161308356,
"density_atomic": 0.06538695416953737,
"volume": 2324.622731407393,
"volume_molar": 9.210003488441442,
"formula_full": "Pr32 Si32 N54 Cl6 O28",
"formula_reduced": "Pr16Si16N27Cl3O14",
"formula_anonymous": "A3B14C16D16E27",
"energy": -1260.06146759,
"energy_per_atom": -8.28987807625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1217.64746759,
"band_gap": 2.2198,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.303000Z",
"spacegroup": 1
}
]
}