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=-volume&page=164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=162",
"results": [
{
"id": "mp-1247874",
"created_at": "2022-09-04T14:39:28.282645Z",
"structure_string": "Ag6 Se3\n1.0\n9.752244 1.088523 -2.693636\n-4.636439 8.979046 -4.578926\n1.092131 -4.904438 27.814256\nAg Se\n6 3\ndirect\n0.518577 0.498640 0.671928 Ag\n0.732977 0.500747 0.744079 Ag\n0.500613 0.500589 0.333651 Ag\n0.750173 0.251285 0.500869 Ag\n0.625337 0.996899 0.123637 Ag\n0.625427 0.376218 0.000755 Ag\n0.999157 0.998740 -0.000098 Se\n0.998747 0.000383 0.666774 Se\n0.998992 0.001500 0.333405 Se\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Ag",
"Se"
],
"chemical_system": "Ag-Se",
"density": 0.6336967962569451,
"density_atomic": 0.0038848910005746576,
"volume": 2316.6673141328056,
"volume_molar": 155.0144073310988,
"formula_full": "Ag6 Se3",
"formula_reduced": "Ag2Se",
"formula_anonymous": "AB2",
"energy": -8.08662256,
"energy_per_atom": -0.8985136177777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.67062256,
"band_gap": 0.0056000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0496851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.792000Z",
"spacegroup": 1
},
{
"id": "mp-1218343",
"created_at": "2022-09-04T14:45:43.435450Z",
"structure_string": "Sr2 Nd20 Se24 Cl16 O72\n1.0\n7.954619 9.080583 0.000000\n-7.954619 9.080583 0.000000\n0.000000 0.019996 16.032214\nSr Nd Se Cl O\n2 20 24 16 72\ndirect\n0.450571 0.187424 0.869564 Sr\n0.187424 0.450571 0.369564 Sr\n0.250350 0.750523 0.749922 Nd\n0.750523 0.250350 0.249922 Nd\n0.747559 0.250777 0.986591 Nd\n0.250777 0.747559 0.486591 Nd\n0.250503 0.749250 0.013094 Nd\n0.749250 0.250503 0.513094 Nd\n0.512550 0.485696 0.751312 Nd\n0.485696 0.512550 0.251312 Nd\n0.012878 0.986626 0.250094 Nd\n0.986626 0.012878 0.750094 Nd\n0.498763 0.497831 0.999462 Nd\n0.497831 0.498763 0.499462 Nd\n0.000475 0.999778 0.499993 Nd\n0.999778 0.000475 0.999993 Nd\n0.305345 0.045696 0.370048 Nd\n0.045696 0.305345 0.870048 Nd\n0.543956 0.805477 0.129397 Nd\n0.805477 0.543956 0.629397 Nd\n0.693743 0.957038 0.631310 Nd\n0.957038 0.693743 0.131310 Nd\n0.497378 0.753476 0.899109 Se\n0.753476 0.497378 0.399109 Se\n0.746198 0.003092 0.399415 Se\n0.003092 0.746198 0.899415 Se\n0.504234 0.248366 0.101794 Se\n0.248366 0.504234 0.601794 Se\n0.253275 0.997230 0.600468 Se\n0.997230 0.253275 0.100468 Se\n0.752994 0.472924 0.860026 Se\n0.472924 0.752994 0.360026 Se\n0.026987 0.750369 0.361169 Se\n0.750369 0.026987 0.861169 Se\n0.250080 0.527605 0.138331 Se\n0.527605 0.250080 0.638331 Se\n0.972762 0.251805 0.640046 Se\n0.251805 0.972762 0.140046 Se\n0.222868 0.021952 0.872319 Se\n0.021952 0.222868 0.372319 Se\n0.479502 0.277069 0.372184 Se\n0.277069 0.479502 0.872184 Se\n0.776956 0.978111 0.127683 Se\n0.978111 0.776956 0.627683 Se\n0.522325 0.723087 0.627617 Se\n0.723087 0.522325 0.127617 Se\n0.239378 0.254492 0.764661 Cl\n0.254492 0.239378 0.264661 Cl\n0.749210 0.751322 0.232430 Cl\n0.751322 0.749210 0.732430 Cl\n0.238759 0.253815 0.981807 Cl\n0.253815 0.238759 0.481807 Cl\n0.750645 0.749891 0.021580 Cl\n0.749891 0.750645 0.521580 Cl\n0.505079 0.988839 0.742170 Cl\n0.988839 0.505079 0.242170 Cl\n0.500320 0.998877 0.250372 Cl\n0.998877 0.500320 0.750372 Cl\n0.505687 0.990016 0.007967 Cl\n0.990016 0.505687 0.507967 Cl\n0.500524 0.999415 0.499366 Cl\n0.999415 0.500524 0.999366 Cl\n0.635874 0.409535 0.887192 O\n0.409535 0.635874 0.387192 O\n0.087938 0.870387 0.386883 O\n0.870387 0.087938 0.886883 O\n0.366352 0.592705 0.108735 O\n0.592705 0.366352 0.608735 O\n0.909840 0.134113 0.612524 O\n0.134113 0.909840 0.112524 O\n0.531562 0.613620 0.872121 O\n0.613620 0.531562 0.372121 O\n0.885906 0.969419 0.371872 O\n0.969419 0.885906 0.871872 O\n0.468807 0.387878 0.130306 O\n0.387878 0.468807 0.630306 O\n0.113094 0.030860 0.628024 O\n0.030860 0.113094 0.128024 O\n0.357584 0.784779 0.875150 O\n0.784779 0.357584 0.375150 O\n0.715531 0.142639 0.375112 O\n0.142639 0.715531 0.875112 O\n0.643717 0.214564 0.126512 O\n0.214564 0.643717 0.626513 O\n0.284213 0.857657 0.624823 O\n0.857657 0.284213 0.124823 O\n0.198487 0.942111 0.958814 O\n0.942111 0.198487 0.458814 O\n0.560080 0.299295 0.458828 O\n0.299295 0.560080 0.958828 O\n0.801829 0.058092 0.041193 O\n0.058092 0.801829 0.541193 O\n0.442636 0.698405 0.541123 O\n0.698405 0.442636 0.041123 O\n0.846418 0.353183 0.878257 O\n0.353183 0.846418 0.378257 O\n0.145935 0.659340 0.378773 O\n0.659340 0.145935 0.878773 O\n0.154771 0.647563 0.120991 O\n0.647563 0.154771 0.620991 O\n0.852580 0.344820 0.622517 O\n0.344820 0.852580 0.122517 O\n0.471957 0.722734 0.004572 O\n0.722734 0.471957 0.504572 O\n0.777312 0.027779 0.504857 O\n0.027779 0.777312 0.004857 O\n0.531432 0.281338 0.997682 O\n0.281338 0.531432 0.497682 O\n0.222219 0.971367 0.495152 O\n0.971367 0.222219 0.995152 O\n0.721684 0.479276 0.754007 O\n0.479276 0.721684 0.254007 O\n0.020447 0.780251 0.254120 O\n0.780251 0.020447 0.754120 O\n0.280964 0.522600 0.242859 O\n0.522600 0.280964 0.742859 O\n0.977863 0.221033 0.746060 O\n0.221033 0.977863 0.246060 O\n0.194048 0.945087 0.786749 O\n0.945087 0.194048 0.286749 O\n0.556796 0.304089 0.285830 O\n0.304089 0.556796 0.785830 O\n0.806251 0.054642 0.213436 O\n0.054642 0.806251 0.713436 O\n0.445018 0.694077 0.713124 O\n0.694077 0.445018 0.213124 O\n0.088948 0.099250 0.874477 O\n0.099250 0.088948 0.374477 O\n0.405514 0.411418 0.375148 O\n0.411418 0.405514 0.875148 O\n0.910826 0.900143 0.125359 O\n0.900143 0.910826 0.625359 O\n0.600366 0.589430 0.625514 O\n0.589430 0.600366 0.125514 O\n",
"nsites": 134,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Nd-O-Se-Sr",
"density": 4.785197006060841,
"density_atomic": 0.057855970878155805,
"volume": 2316.0962985514993,
"volume_molar": 10.408849196710532,
"formula_full": "Sr2 Nd20 Se24 Cl16 O72",
"formula_reduced": "SrNd10Se12(Cl2O9)4",
"formula_anonymous": "AB8C10D12E36",
"energy": -891.8920716,
"energy_per_atom": -6.655910982089552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -832.6040716,
"band_gap": 3.833,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1823093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.914000Z",
"spacegroup": 9
},
{
"id": "mp-1077305",
"created_at": "2022-09-04T14:42:29.172705Z",
"structure_string": "Tl2 Cl4\n1.0\n5.179284 16.892919 0.000000\n-5.179284 16.892919 0.000000\n0.000000 2.314405 13.235718\nTl Cl\n2 4\ndirect\n0.032923 0.032923 0.708384 Tl\n0.967077 0.967077 0.291616 Tl\n0.102114 0.102114 0.600275 Cl\n0.897886 0.897886 0.399725 Cl\n0.531818 0.531818 0.709293 Cl\n0.468182 0.468182 0.290707 Cl\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Tl",
"Cl"
],
"chemical_system": "Cl-Tl",
"density": 0.3947448730169604,
"density_atomic": 0.002590593812129248,
"volume": 2316.0713084034237,
"volume_molar": 232.46179049004647,
"formula_full": "Tl2 Cl4",
"formula_reduced": "TlCl2",
"formula_anonymous": "AB2",
"energy": -14.013476649999998,
"energy_per_atom": -2.3355794416666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.55747665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2096494,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.977000Z",
"spacegroup": 12
},
{
"id": "mp-554336",
"created_at": "2022-09-04T14:41:07.621803Z",
"structure_string": "Nb8 Ag16 P16 S64\n1.0\n6.897868 0.000000 0.000000\n0.000000 12.514771 0.000000\n0.000000 0.000000 26.826002\nNb Ag P S\n8 16 16 64\ndirect\n0.467238 0.366735 0.195533 Nb\n0.032762 0.866735 0.195533 Nb\n0.532762 0.633265 0.695533 Nb\n0.532762 0.633265 0.804467 Nb\n0.032762 0.866735 0.304467 Nb\n0.467238 0.366735 0.304467 Nb\n0.967238 0.133265 0.695533 Nb\n0.967238 0.133265 0.804467 Nb\n0.520689 0.157188 0.459196 Ag\n0.520689 0.157188 0.040804 Ag\n0.485288 0.579728 0.055809 Ag\n0.020689 0.342812 0.959196 Ag\n0.014712 0.079728 0.444191 Ag\n0.985288 0.920272 0.555809 Ag\n0.514712 0.420272 0.555809 Ag\n0.485288 0.579728 0.444191 Ag\n0.979311 0.657188 0.040804 Ag\n0.979311 0.657188 0.459196 Ag\n0.479311 0.842812 0.540804 Ag\n0.014712 0.079728 0.055809 Ag\n0.020689 0.342812 0.540804 Ag\n0.479311 0.842812 0.959196 Ag\n0.985288 0.920272 0.944191 Ag\n0.514712 0.420272 0.944191 Ag\n0.691787 0.893040 0.106399 P\n0.808213 0.393040 0.393601 P\n0.374044 0.840348 0.107278 P\n0.691787 0.893040 0.393601 P\n0.191787 0.606960 0.893601 P\n0.191787 0.606960 0.606399 P\n0.125956 0.340348 0.392722 P\n0.125956 0.340348 0.107278 P\n0.625956 0.159652 0.892722 P\n0.308213 0.106960 0.606399 P\n0.808213 0.393040 0.106399 P\n0.874044 0.659652 0.892722 P\n0.874044 0.659652 0.607278 P\n0.308213 0.106960 0.893601 P\n0.374044 0.840348 0.392722 P\n0.625956 0.159652 0.607278 P\n0.671376 0.240770 0.959309 S\n0.182483 0.243096 0.165700 S\n0.317517 0.743096 0.334300 S\n0.203323 0.438659 0.250000 S\n0.714315 0.971646 0.038740 S\n0.285685 0.028354 0.961260 S\n0.817517 0.756904 0.665700 S\n0.555461 0.469435 0.750000 S\n0.944539 0.969435 0.750000 S\n0.647127 0.259701 0.379775 S\n0.221453 0.976185 0.377489 S\n0.765999 0.795788 0.250000 S\n0.352873 0.740299 0.620225 S\n0.852873 0.759701 0.120225 S\n0.328624 0.759230 0.040691 S\n0.352873 0.740299 0.879775 S\n0.752502 0.990933 0.335489 S\n0.505638 0.797167 0.750000 S\n0.714315 0.971646 0.461260 S\n0.747498 0.490933 0.164511 S\n0.317517 0.743096 0.165700 S\n0.182483 0.243096 0.334300 S\n0.817517 0.756904 0.834300 S\n0.278547 0.476185 0.377489 S\n0.796677 0.561341 0.750000 S\n0.265999 0.704212 0.750000 S\n0.171376 0.259230 0.040691 S\n0.671376 0.240770 0.540691 S\n0.703323 0.061341 0.750000 S\n0.147127 0.240299 0.879775 S\n0.752502 0.990933 0.164511 S\n0.747498 0.490933 0.335489 S\n0.852873 0.759701 0.379775 S\n0.785685 0.471646 0.461260 S\n0.994362 0.297167 0.750000 S\n0.252502 0.509067 0.835489 S\n0.214315 0.528354 0.538740 S\n0.828624 0.740770 0.540691 S\n0.721453 0.523815 0.877489 S\n0.778547 0.023815 0.877489 S\n0.647127 0.259701 0.120225 S\n0.734001 0.295788 0.250000 S\n0.247498 0.009067 0.835489 S\n0.682483 0.256904 0.665700 S\n0.444539 0.530565 0.250000 S\n0.296677 0.938659 0.250000 S\n0.721453 0.523815 0.622511 S\n0.278547 0.476185 0.122511 S\n0.785685 0.471646 0.038740 S\n0.221453 0.976185 0.122511 S\n0.682483 0.256904 0.834300 S\n0.247498 0.009067 0.664511 S\n0.778547 0.023815 0.622511 S\n0.828624 0.740770 0.959309 S\n0.214315 0.528354 0.961260 S\n0.252502 0.509067 0.664511 S\n0.494362 0.202833 0.250000 S\n0.055461 0.030565 0.250000 S\n0.328624 0.759230 0.459309 S\n0.171376 0.259230 0.459309 S\n0.234001 0.204212 0.750000 S\n0.147127 0.240299 0.620225 S\n0.285685 0.028354 0.538740 S\n0.005638 0.702833 0.250000 S\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Nb",
"Ag",
"P",
"S"
],
"chemical_system": "Ag-Nb-P-S",
"density": 3.5974045704370456,
"density_atomic": 0.044909642740814576,
"volume": 2315.761018189601,
"volume_molar": 13.40946040197952,
"formula_full": "Nb8 Ag16 P16 S64",
"formula_reduced": "NbAg2(PS4)2",
"formula_anonymous": "AB2C2D8",
"energy": -548.40363808,
"energy_per_atom": -5.2731119046153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.21163808,
"band_gap": 1.6183,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0648113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.319000Z",
"spacegroup": 62
},
{
"id": "mp-1202323",
"created_at": "2022-09-04T14:39:44.992316Z",
"structure_string": "Si16 H144 C52\n1.0\n13.229814 0.000000 0.000000\n0.000000 13.229814 0.000000\n0.000000 0.000000 13.229814\nSi H C\n16 144 52\ndirect\n0.911740 0.911740 0.911740 Si\n0.088260 0.411740 0.588260 Si\n0.411740 0.588260 0.088260 Si\n0.588260 0.088260 0.411740 Si\n0.997910 0.942131 0.131036 Si\n0.868964 0.497910 0.557869 Si\n0.442131 0.368964 0.002090 Si\n0.497910 0.557869 0.868964 Si\n0.368964 0.002090 0.442131 Si\n0.942131 0.131036 0.997910 Si\n0.002090 0.442131 0.368964 Si\n0.131036 0.997910 0.942131 Si\n0.557869 0.868964 0.497910 Si\n0.502090 0.057869 0.631036 Si\n0.631036 0.502090 0.057869 Si\n0.057869 0.631036 0.502090 Si\n0.927543 0.007211 0.747083 H\n0.252917 0.427543 0.492789 H\n0.507211 0.752917 0.072457 H\n0.427543 0.492789 0.252917 H\n0.752917 0.072457 0.507211 H\n0.007211 0.747083 0.927543 H\n0.072457 0.507211 0.752917 H\n0.747083 0.927543 0.007211 H\n0.492789 0.252917 0.427543 H\n0.572457 0.992789 0.247083 H\n0.247083 0.572457 0.992789 H\n0.992789 0.247083 0.572457 H\n0.884804 0.881134 0.729443 H\n0.270557 0.384804 0.618866 H\n0.381134 0.770557 0.115196 H\n0.384804 0.618866 0.270557 H\n0.770557 0.115196 0.381134 H\n0.881134 0.729443 0.884804 H\n0.115196 0.381134 0.770557 H\n0.729443 0.884804 0.881134 H\n0.618866 0.270557 0.384804 H\n0.615196 0.118866 0.229443 H\n0.229443 0.615196 0.118866 H\n0.118866 0.229443 0.615196 H\n0.014657 0.905144 0.750784 H\n0.249216 0.514657 0.594856 H\n0.405144 0.749216 0.985343 H\n0.514657 0.594856 0.249216 H\n0.749216 0.985343 0.405144 H\n0.905144 0.750784 0.014657 H\n0.985343 0.405144 0.749216 H\n0.750784 0.014657 0.905144 H\n0.594856 0.249216 0.514657 H\n0.485343 0.094856 0.250784 H\n0.250784 0.485343 0.094856 H\n0.094856 0.250784 0.485343 H\n0.165416 0.848176 0.127361 H\n0.872639 0.665416 0.651824 H\n0.348176 0.372639 0.834584 H\n0.665416 0.651824 0.872639 H\n0.372639 0.834584 0.348176 H\n0.848176 0.127361 0.165416 H\n0.834584 0.348176 0.372639 H\n0.127361 0.165416 0.848176 H\n0.651824 0.872639 0.665416 H\n0.334584 0.151824 0.627361 H\n0.627361 0.334584 0.151824 H\n0.151824 0.627361 0.334584 H\n0.063217 0.764653 0.102346 H\n0.897654 0.563217 0.735347 H\n0.264653 0.397654 0.936783 H\n0.563217 0.735347 0.897654 H\n0.397654 0.936783 0.264653 H\n0.764653 0.102346 0.063217 H\n0.936783 0.264653 0.397654 H\n0.102346 0.063217 0.764653 H\n0.735347 0.897654 0.563217 H\n0.436783 0.235347 0.602346 H\n0.602346 0.436783 0.235347 H\n0.235347 0.602346 0.436783 H\n0.085223 0.809113 0.227091 H\n0.772909 0.585223 0.690887 H\n0.309113 0.272909 0.914777 H\n0.585223 0.690887 0.772909 H\n0.272909 0.914777 0.309113 H\n0.809113 0.227091 0.085223 H\n0.914777 0.309113 0.272909 H\n0.227091 0.085223 0.809113 H\n0.690887 0.772909 0.585223 H\n0.414777 0.190887 0.727091 H\n0.727091 0.414777 0.190887 H\n0.190887 0.727091 0.414777 H\n0.115807 0.068368 0.212553 H\n0.787447 0.615807 0.431632 H\n0.568368 0.287447 0.884193 H\n0.615807 0.431632 0.787447 H\n0.287447 0.884193 0.568368 H\n0.068368 0.212553 0.115807 H\n0.884193 0.568368 0.287447 H\n0.212553 0.115807 0.068368 H\n0.431632 0.787447 0.615807 H\n0.384193 0.931632 0.712553 H\n0.712553 0.384193 0.931632 H\n0.931632 0.712553 0.384193 H\n0.045553 0.997404 0.302334 H\n0.697666 0.545553 0.502596 H\n0.497404 0.197666 0.954447 H\n0.545553 0.502596 0.697666 H\n0.197666 0.954447 0.497404 H\n0.997404 0.302334 0.045553 H\n0.954447 0.497404 0.197666 H\n0.302334 0.045553 0.997404 H\n0.502596 0.697666 0.545553 H\n0.454447 0.002596 0.802334 H\n0.802334 0.454447 0.002596 H\n0.002596 0.802334 0.454447 H\n0.988235 0.100580 0.239479 H\n0.760521 0.488235 0.399420 H\n0.600580 0.260521 0.011765 H\n0.488235 0.399420 0.760521 H\n0.260521 0.011765 0.600580 H\n0.100580 0.239479 0.988235 H\n0.011765 0.600580 0.260521 H\n0.239479 0.988235 0.100580 H\n0.399420 0.760521 0.488235 H\n0.511765 0.899420 0.739479 H\n0.739479 0.511765 0.899420 H\n0.899420 0.739479 0.511765 H\n0.810867 0.951556 0.174223 H\n0.825777 0.310867 0.548444 H\n0.451556 0.325777 0.189133 H\n0.310867 0.548444 0.825777 H\n0.325777 0.189133 0.451556 H\n0.951556 0.174223 0.810867 H\n0.189133 0.451556 0.325777 H\n0.174223 0.810867 0.951556 H\n0.548444 0.825777 0.310867 H\n0.689133 0.048444 0.674223 H\n0.674223 0.689133 0.048444 H\n0.048444 0.674223 0.689133 H\n0.879746 0.869197 0.254983 H\n0.745017 0.379746 0.630803 H\n0.369197 0.245017 0.120254 H\n0.379746 0.630803 0.745017 H\n0.245017 0.120254 0.369197 H\n0.869197 0.254983 0.879746 H\n0.120254 0.369197 0.245017 H\n0.254983 0.879746 0.869197 H\n0.630803 0.745017 0.379746 H\n0.620254 0.130803 0.754983 H\n0.754983 0.620254 0.130803 H\n0.130803 0.754983 0.620254 H\n0.844224 0.828414 0.132890 H\n0.867110 0.344224 0.671586 H\n0.328414 0.367110 0.155776 H\n0.344224 0.671586 0.867110 H\n0.367110 0.155776 0.328414 H\n0.828414 0.132890 0.844224 H\n0.155776 0.328414 0.367110 H\n0.132890 0.844224 0.828414 H\n0.671586 0.867110 0.344224 H\n0.655776 0.171586 0.632890 H\n0.632890 0.655776 0.171586 H\n0.171586 0.632890 0.655776 H\n0.995841 0.995841 0.995841 C\n0.004159 0.495841 0.504159 C\n0.495841 0.504159 0.004159 C\n0.504159 0.004159 0.495841 C\n0.938095 0.928830 0.771935 C\n0.228065 0.438095 0.571170 C\n0.428830 0.728065 0.061905 C\n0.438095 0.571170 0.228065 C\n0.728065 0.061905 0.428830 C\n0.928830 0.771935 0.938095 C\n0.061905 0.428830 0.728065 C\n0.771935 0.938095 0.928830 C\n0.571170 0.228065 0.438095 C\n0.561905 0.071170 0.271935 C\n0.271935 0.561905 0.071170 C\n0.071170 0.271935 0.561905 C\n0.086664 0.830733 0.146693 C\n0.853307 0.586664 0.669267 C\n0.330733 0.353307 0.913336 C\n0.586664 0.669267 0.853307 C\n0.353307 0.913336 0.330733 C\n0.830733 0.146693 0.086664 C\n0.913336 0.330733 0.353307 C\n0.146693 0.086664 0.830733 C\n0.669267 0.853307 0.586664 C\n0.413336 0.169267 0.646693 C\n0.646693 0.413336 0.169267 C\n0.169267 0.646693 0.413336 C\n0.040865 0.037294 0.229310 C\n0.770690 0.540865 0.462706 C\n0.537294 0.270690 0.959135 C\n0.540865 0.462706 0.770690 C\n0.270690 0.959135 0.537294 C\n0.037294 0.229310 0.040865 C\n0.959135 0.537294 0.270690 C\n0.229310 0.040865 0.037294 C\n0.462706 0.770690 0.540865 C\n0.459135 0.962706 0.729310 C\n0.729310 0.459135 0.962706 C\n0.962706 0.729310 0.459135 C\n0.870645 0.893919 0.175988 C\n0.824012 0.370645 0.606081 C\n0.393919 0.324012 0.129355 C\n0.370645 0.606081 0.824012 C\n0.324012 0.129355 0.393919 C\n0.893919 0.175988 0.870645 C\n0.129355 0.393919 0.324012 C\n0.175988 0.870645 0.893919 C\n0.606081 0.824012 0.370645 C\n0.629355 0.106081 0.675988 C\n0.675988 0.629355 0.106081 C\n0.106081 0.675988 0.629355 C\n",
"nsites": 212,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.8742099155737055,
"density_atomic": 0.09155343550752953,
"volume": 2315.5876000149083,
"volume_molar": 6.5777332402831865,
"formula_full": "Si16 H144 C52",
"formula_reduced": "Si4H36C13",
"formula_anonymous": "A4B13C36",
"energy": -1098.82788768,
"energy_per_atom": -5.183150413584905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.82788768,
"band_gap": 5.0251,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.348000Z",
"spacegroup": 198
},
{
"id": "mp-1208562",
"created_at": "2022-09-04T14:46:06.431041Z",
"structure_string": "Te16 As8 Se24 F48\n1.0\n11.014159 0.000000 0.000000\n0.000000 13.781040 0.000000\n0.000000 0.000000 15.254567\nTe As Se F\n16 8 24 48\ndirect\n0.099967 0.228362 0.168380 Te\n0.900033 0.771638 0.831620 Te\n0.400033 0.728362 0.331620 Te\n0.099967 0.271638 0.831620 Te\n0.599967 0.271638 0.668380 Te\n0.900033 0.728362 0.168380 Te\n0.400033 0.771638 0.668380 Te\n0.599967 0.228362 0.331620 Te\n0.229190 0.363497 0.066688 Te\n0.770810 0.636503 0.933312 Te\n0.270810 0.863497 0.433312 Te\n0.229190 0.136503 0.933312 Te\n0.729190 0.136503 0.566688 Te\n0.770810 0.863497 0.066688 Te\n0.270810 0.636503 0.566688 Te\n0.729190 0.363497 0.433312 Te\n0.412001 0.018607 0.169927 As\n0.587999 0.981393 0.830073 As\n0.087999 0.518607 0.330073 As\n0.412001 0.481393 0.830073 As\n0.912001 0.481393 0.669927 As\n0.587999 0.518607 0.169927 As\n0.087999 0.981393 0.669927 As\n0.912001 0.018607 0.330073 As\n0.273400 0.210195 0.430583 Se\n0.726600 0.789805 0.569417 Se\n0.226600 0.710195 0.069417 Se\n0.273400 0.289805 0.569417 Se\n0.773400 0.289805 0.930583 Se\n0.726600 0.710195 0.430583 Se\n0.226600 0.789805 0.930583 Se\n0.773400 0.210195 0.069417 Se\n0.385702 0.313008 0.342060 Se\n0.614298 0.686992 0.657940 Se\n0.114298 0.813008 0.157940 Se\n0.385702 0.186992 0.657940 Se\n0.885702 0.186992 0.842060 Se\n0.614298 0.813008 0.342060 Se\n0.114298 0.686992 0.842060 Se\n0.885702 0.313008 0.157940 Se\n0.063527 0.102421 0.040048 Se\n0.936473 0.897579 0.959952 Se\n0.436473 0.602421 0.459952 Se\n0.063527 0.397579 0.959952 Se\n0.563527 0.397579 0.540048 Se\n0.936473 0.602421 0.040048 Se\n0.436473 0.897579 0.540048 Se\n0.563527 0.102421 0.459952 Se\n0.261906 0.020436 0.212497 F\n0.738094 0.979564 0.787503 F\n0.238094 0.520436 0.287503 F\n0.261906 0.479564 0.787503 F\n0.761906 0.479564 0.712497 F\n0.738094 0.520436 0.212497 F\n0.238094 0.979564 0.712497 F\n0.761906 0.020436 0.287503 F\n0.062299 0.015792 0.369555 F\n0.937701 0.984208 0.630445 F\n0.437701 0.515792 0.130445 F\n0.062299 0.484208 0.630445 F\n0.562299 0.484208 0.869555 F\n0.937701 0.515792 0.369555 F\n0.437701 0.984208 0.869555 F\n0.562299 0.015792 0.130445 F\n0.399230 0.143652 0.142582 F\n0.600770 0.856348 0.857418 F\n0.100770 0.643652 0.357418 F\n0.399230 0.356348 0.857418 F\n0.899230 0.356348 0.642582 F\n0.600770 0.643652 0.142582 F\n0.100770 0.856348 0.642582 F\n0.899230 0.143652 0.357418 F\n0.075562 0.393211 0.300409 F\n0.924438 0.606789 0.699591 F\n0.424438 0.893211 0.199591 F\n0.075562 0.106789 0.699591 F\n0.575562 0.106789 0.800409 F\n0.924438 0.893211 0.300409 F\n0.424438 0.606789 0.800409 F\n0.575562 0.393211 0.199591 F\n0.466860 0.051383 0.276602 F\n0.533140 0.948617 0.723398 F\n0.033140 0.551383 0.223398 F\n0.466860 0.448617 0.723398 F\n0.966860 0.448617 0.776602 F\n0.533140 0.551383 0.276602 F\n0.033140 0.948617 0.776602 F\n0.966860 0.051383 0.223398 F\n0.144658 0.014583 0.565170 F\n0.855342 0.985417 0.434830 F\n0.355342 0.514583 0.934830 F\n0.144658 0.485417 0.434830 F\n0.644658 0.485417 0.065170 F\n0.855342 0.514583 0.565170 F\n0.355342 0.985417 0.065170 F\n0.644658 0.014583 0.934830 F\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Te",
"As",
"Se",
"F"
],
"chemical_system": "As-F-Se-Te",
"density": 3.9070402659280834,
"density_atomic": 0.04146083204706864,
"volume": 2315.438336862499,
"volume_molar": 14.52489123508986,
"formula_full": "Te16 As8 Se24 F48",
"formula_reduced": "Te2As(SeF2)3",
"formula_anonymous": "AB2C3D6",
"energy": -420.29057172,
"energy_per_atom": -4.37802678875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.78657172,
"band_gap": 1.1084,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1627287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.293000Z",
"spacegroup": 60
},
{
"id": "mp-866669",
"created_at": "2022-09-04T14:39:24.332904Z",
"structure_string": "Sr34 Li12 Hg18\n1.0\n-8.333755 8.333755 8.333755\n8.333755 -8.333755 8.333755\n8.333755 8.333755 -8.333755\nSr Li Hg\n34 12 18\ndirect\n0.000000 0.000000 0.000000 Sr\n0.261073 0.448861 0.448861 Sr\n0.738927 0.187788 0.187788 Sr\n0.000000 0.500000 0.500000 Sr\n0.261073 0.812212 0.812212 Sr\n0.738927 0.551139 0.551139 Sr\n0.448861 0.261073 0.448861 Sr\n0.551139 0.551139 0.738927 Sr\n0.551139 0.812212 0.000000 Sr\n0.448861 0.000000 0.187788 Sr\n0.250000 0.500000 0.750000 Sr\n0.750000 0.250000 0.500000 Sr\n0.000000 0.187788 0.448861 Sr\n0.000000 0.551139 0.812212 Sr\n0.187788 0.738927 0.187788 Sr\n0.812212 0.551139 0.000000 Sr\n0.187788 0.000000 0.448861 Sr\n0.812212 0.812212 0.261073 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.250000 0.750000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.750000 0.250000 Sr\n0.812212 0.261073 0.812212 Sr\n0.187788 0.448861 0.000000 Sr\n0.187788 0.187788 0.738927 Sr\n0.812212 0.000000 0.551139 Sr\n0.000000 0.448861 0.187788 Sr\n0.000000 0.812212 0.551139 Sr\n0.250000 0.750000 0.500000 Sr\n0.750000 0.500000 0.250000 Sr\n0.551139 0.738927 0.551139 Sr\n0.551139 0.000000 0.812212 Sr\n0.448861 0.187788 0.000000 Sr\n0.448861 0.448861 0.261073 Sr\n0.704075 0.852038 0.852038 Li\n0.295925 0.147962 0.147962 Li\n0.852038 0.704075 0.852038 Li\n0.147962 0.852038 0.000000 Li\n0.147962 0.147962 0.295925 Li\n0.852038 0.000000 0.147962 Li\n0.000000 0.852038 0.147962 Li\n0.000000 0.147962 0.852038 Li\n0.147962 0.295925 0.147962 Li\n0.852038 0.147962 0.000000 Li\n0.147962 0.000000 0.852038 Li\n0.852038 0.852038 0.704075 Li\n0.000000 0.231166 0.231166 Hg\n0.409357 0.704678 0.704678 Hg\n0.590643 0.295322 0.295322 Hg\n0.000000 0.768834 0.768834 Hg\n0.231166 0.000000 0.231166 Hg\n0.768834 0.768834 0.000000 Hg\n0.704678 0.409357 0.704678 Hg\n0.295322 0.295322 0.590643 Hg\n0.704678 0.000000 0.295322 Hg\n0.295322 0.704678 0.000000 Hg\n0.000000 0.295322 0.704678 Hg\n0.000000 0.704678 0.295322 Hg\n0.295322 0.590643 0.295322 Hg\n0.704678 0.295322 0.000000 Hg\n0.295322 0.000000 0.704678 Hg\n0.704678 0.704678 0.409357 Hg\n0.768834 0.000000 0.768834 Hg\n0.231166 0.231166 0.000000 Hg\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Sr",
"Li",
"Hg"
],
"chemical_system": "Hg-Li-Sr",
"density": 4.786163431498778,
"density_atomic": 0.027643803458297183,
"volume": 2315.1662214842813,
"volume_molar": 21.7847763571495,
"formula_full": "Sr34 Li12 Hg18",
"formula_reduced": "Sr17(Li2Hg3)3",
"formula_anonymous": "A6B9C17",
"energy": -107.06087009,
"energy_per_atom": -1.67282609515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.06087009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3189876,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.830000Z",
"spacegroup": 229
},
{
"id": "mp-1194699",
"created_at": "2022-09-04T14:41:34.165622Z",
"structure_string": "Rb28 Zn2 Ge32\n1.0\n7.373321 0.000000 0.000000\n0.000000 14.726988 0.000000\n0.000000 0.000000 21.318267\nRb Zn Ge\n28 2 32\ndirect\n0.462600 0.890124 0.590416 Rb\n0.462600 0.890124 0.409584 Rb\n0.537400 0.390124 0.909584 Rb\n0.537400 0.390124 0.090416 Rb\n0.432445 0.634587 0.645166 Rb\n0.432445 0.634587 0.354834 Rb\n0.567555 0.134587 0.854834 Rb\n0.567555 0.134587 0.145166 Rb\n0.696746 0.135841 0.654780 Rb\n0.696746 0.135841 0.345220 Rb\n0.303254 0.635841 0.845220 Rb\n0.303254 0.635841 0.154780 Rb\n0.955383 0.815086 0.657825 Rb\n0.955383 0.815086 0.342175 Rb\n0.044617 0.315086 0.842175 Rb\n0.044617 0.315086 0.157825 Rb\n0.852263 0.544020 0.748427 Rb\n0.852263 0.544020 0.251573 Rb\n0.147737 0.044020 0.751573 Rb\n0.147737 0.044020 0.248427 Rb\n0.985208 0.867640 0.886445 Rb\n0.985208 0.867640 0.113555 Rb\n0.014792 0.367640 0.613555 Rb\n0.014792 0.367640 0.386445 Rb\n0.536238 0.504292 0.500000 Rb\n0.463762 0.004292 0.000000 Rb\n0.418326 0.213001 0.500000 Rb\n0.581674 0.713001 0.000000 Rb\n0.972994 0.885435 0.500000 Zn\n0.027006 0.385435 0.000000 Zn\n0.946275 0.168672 0.500000 Ge\n0.053725 0.668672 0.000000 Ge\n0.756138 0.025938 0.500000 Ge\n0.243862 0.525938 0.000000 Ge\n0.928010 0.534413 0.937005 Ge\n0.928010 0.534413 0.062995 Ge\n0.071990 0.034413 0.562995 Ge\n0.071990 0.034413 0.437005 Ge\n0.780769 0.729738 0.500000 Ge\n0.219231 0.229738 0.000000 Ge\n0.153318 0.728788 0.500000 Ge\n0.846682 0.228788 0.000000 Ge\n0.966235 0.610239 0.561775 Ge\n0.966235 0.610239 0.438225 Ge\n0.033765 0.110239 0.938225 Ge\n0.033765 0.110239 0.061775 Ge\n0.485283 0.873375 0.858899 Ge\n0.485283 0.873375 0.141101 Ge\n0.514717 0.373375 0.641101 Ge\n0.514717 0.373375 0.358899 Ge\n0.644614 0.937710 0.759276 Ge\n0.644614 0.937710 0.240724 Ge\n0.355386 0.437710 0.740724 Ge\n0.355386 0.437710 0.259276 Ge\n0.358407 0.833057 0.748929 Ge\n0.358407 0.833057 0.251071 Ge\n0.641593 0.333057 0.751071 Ge\n0.641593 0.333057 0.248929 Ge\n0.666677 0.766088 0.785057 Ge\n0.666677 0.766088 0.214943 Ge\n0.333323 0.266088 0.714943 Ge\n0.333323 0.266088 0.285057 Ge\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"Ge"
],
"chemical_system": "Ge-Rb-Zn",
"density": 3.4779092521618464,
"density_atomic": 0.026783215634024932,
"volume": 2314.8826058524605,
"volume_molar": 22.484756282772764,
"formula_full": "Rb28 Zn2 Ge32",
"formula_reduced": "Rb14ZnGe16",
"formula_anonymous": "AB14C16",
"energy": -185.90144084,
"energy_per_atom": -2.998410336129032,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.90144084,
"band_gap": 1.0649,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0304213,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.993000Z",
"spacegroup": 31
},
{
"id": "mp-1204006",
"created_at": "2022-09-04T14:46:08.090116Z",
"structure_string": "Na32 H40 S32 O68\n1.0\n0.000000 -11.390228 0.000000\n-11.570127 0.000000 0.982641\n0.022631 0.000000 -17.565812\nNa H S O\n32 40 32 68\ndirect\n0.357604 0.514103 0.898605 Na\n0.857604 0.485897 0.601395 Na\n0.642396 0.485897 0.101395 Na\n0.142396 0.514103 0.398605 Na\n0.114402 0.510151 0.752380 Na\n0.614402 0.489849 0.747620 Na\n0.885598 0.489849 0.247620 Na\n0.385598 0.510151 0.252380 Na\n0.131717 0.168858 0.754110 Na\n0.631717 0.831142 0.745890 Na\n0.868283 0.831142 0.245890 Na\n0.368283 0.168858 0.254110 Na\n0.127418 0.662167 0.593489 Na\n0.627418 0.337833 0.906511 Na\n0.872582 0.337833 0.406511 Na\n0.372582 0.662167 0.093489 Na\n0.127371 0.342847 0.910435 Na\n0.627371 0.657153 0.589565 Na\n0.872629 0.657153 0.089565 Na\n0.372629 0.342847 0.410435 Na\n0.858240 0.511057 0.894066 Na\n0.358240 0.488943 0.605934 Na\n0.141760 0.488943 0.105934 Na\n0.641760 0.511057 0.394066 Na\n0.899751 0.815228 0.903858 Na\n0.399751 0.184772 0.596142 Na\n0.100249 0.184772 0.096142 Na\n0.600249 0.815228 0.403858 Na\n0.398946 0.824474 0.910106 Na\n0.898946 0.175526 0.589894 Na\n0.601054 0.175526 0.089894 Na\n0.101054 0.824474 0.410106 Na\n0.887913 0.063472 0.882688 H\n0.387913 0.936528 0.617312 H\n0.112087 0.936528 0.117312 H\n0.612087 0.063472 0.382688 H\n0.899837 0.074264 0.972879 H\n0.399837 0.925736 0.527121 H\n0.100163 0.925736 0.027121 H\n0.600163 0.074264 0.472879 H\n0.062539 0.927189 0.722931 H\n0.562539 0.072811 0.777069 H\n0.937461 0.072811 0.277069 H\n0.437461 0.927189 0.222931 H\n0.201008 0.930475 0.722226 H\n0.701008 0.069525 0.777774 H\n0.798992 0.069525 0.277774 H\n0.298992 0.930475 0.222226 H\n0.067976 0.088385 0.903382 H\n0.567976 0.911615 0.596618 H\n0.932024 0.911615 0.096618 H\n0.432024 0.088385 0.403382 H\n0.206975 0.095479 0.905466 H\n0.706975 0.904521 0.594534 H\n0.793025 0.904521 0.094534 H\n0.293025 0.095479 0.405466 H\n0.383195 0.072067 0.880193 H\n0.883195 0.927933 0.619807 H\n0.616805 0.927933 0.119807 H\n0.116805 0.072067 0.380193 H\n0.374318 0.078802 0.970375 H\n0.874318 0.921198 0.529625 H\n0.625682 0.921198 0.029625 H\n0.125682 0.078802 0.470375 H\n0.217713 0.861839 0.536977 H\n0.717713 0.138161 0.963023 H\n0.782287 0.138161 0.463023 H\n0.282287 0.861839 0.036977 H\n0.130938 0.909099 0.602059 H\n0.630938 0.090901 0.897941 H\n0.869062 0.090901 0.397941 H\n0.369062 0.909099 0.102059 H\n0.884838 0.856839 0.738230 S\n0.384838 0.143161 0.761770 S\n0.115162 0.143161 0.261770 S\n0.615162 0.856839 0.238230 S\n0.379538 0.858879 0.736489 S\n0.879538 0.141121 0.763511 S\n0.620462 0.141121 0.263511 S\n0.120462 0.858879 0.236489 S\n0.353869 0.197067 0.085099 S\n0.853869 0.802933 0.414901 S\n0.646131 0.802933 0.914901 S\n0.146131 0.197067 0.585099 S\n0.852456 0.193534 0.078422 S\n0.352456 0.806466 0.421578 S\n0.147544 0.806466 0.921578 S\n0.647544 0.193534 0.578422 S\n0.878742 0.681984 0.732461 S\n0.378742 0.318016 0.767539 S\n0.121258 0.318016 0.267539 S\n0.621258 0.681984 0.232461 S\n0.376522 0.684015 0.735365 S\n0.876522 0.315985 0.764635 S\n0.623478 0.315985 0.264635 S\n0.123478 0.684015 0.235365 S\n0.383738 0.356016 0.048123 S\n0.883738 0.643984 0.451877 S\n0.616262 0.643984 0.951877 S\n0.116262 0.356016 0.548123 S\n0.886932 0.352011 0.044176 S\n0.386932 0.647989 0.455824 S\n0.113068 0.647989 0.955824 S\n0.613068 0.352011 0.544176 S\n0.759590 0.644387 0.704407 O\n0.259590 0.355613 0.795593 O\n0.240410 0.355613 0.295593 O\n0.740410 0.644387 0.204407 O\n0.899787 0.647758 0.810530 O\n0.399787 0.352242 0.689470 O\n0.100213 0.352242 0.189470 O\n0.600213 0.647758 0.310530 O\n0.970358 0.630033 0.679562 O\n0.470358 0.369967 0.820438 O\n0.029642 0.369967 0.320438 O\n0.529642 0.630033 0.179562 O\n0.387162 0.655856 0.815601 O\n0.887162 0.344144 0.684399 O\n0.612838 0.344144 0.184399 O\n0.112838 0.655856 0.315601 O\n0.266480 0.635989 0.699972 O\n0.766480 0.364011 0.800028 O\n0.733520 0.364011 0.300028 O\n0.233520 0.635989 0.199972 O\n0.480299 0.636760 0.690302 O\n0.980299 0.363240 0.809698 O\n0.519701 0.363240 0.309698 O\n0.019701 0.636760 0.190302 O\n0.304484 0.371109 0.982629 O\n0.804484 0.628891 0.517371 O\n0.695516 0.628891 0.017371 O\n0.195516 0.371109 0.482629 O\n0.508957 0.362164 0.024691 O\n0.008957 0.637836 0.475309 O\n0.491043 0.637836 0.975309 O\n0.991043 0.362164 0.524691 O\n0.357551 0.446412 0.111363 O\n0.857551 0.553588 0.388637 O\n0.642449 0.553588 0.888637 O\n0.142449 0.446412 0.611363 O\n0.859343 0.442988 0.107027 O\n0.359343 0.557012 0.392973 O\n0.140657 0.557012 0.892973 O\n0.640657 0.442988 0.607027 O\n0.014561 0.356512 0.024680 O\n0.514561 0.643488 0.475320 O\n0.985439 0.643488 0.975320 O\n0.485439 0.356512 0.524680 O\n0.812828 0.369795 0.976761 O\n0.312828 0.630205 0.523239 O\n0.187172 0.630205 0.023239 O\n0.687172 0.369795 0.476761 O\n0.918321 0.023027 0.925999 O\n0.418321 0.976973 0.574001 O\n0.081679 0.976973 0.074001 O\n0.581679 0.023027 0.425999 O\n0.130423 0.969651 0.703562 O\n0.630423 0.030349 0.796438 O\n0.869577 0.030349 0.296438 O\n0.369577 0.969651 0.203562 O\n0.135220 0.137564 0.891762 O\n0.635220 0.862436 0.608238 O\n0.864780 0.862436 0.108238 O\n0.364780 0.137564 0.391762 O\n0.352507 0.030968 0.923052 O\n0.852507 0.969032 0.576948 O\n0.647493 0.969032 0.076948 O\n0.147493 0.030968 0.423052 O\n0.137098 0.854862 0.555230 O\n0.637098 0.145138 0.944770 O\n0.862902 0.145138 0.444770 O\n0.362902 0.854862 0.055230 O\n",
"nsites": 172,
"nelements": 4,
"elements": [
"Na",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-S",
"density": 2.073290270055871,
"density_atomic": 0.0743082777313343,
"volume": 2314.681557038309,
"volume_molar": 8.104266366895736,
"formula_full": "Na32 H40 S32 O68",
"formula_reduced": "Na8H10S8O17",
"formula_anonymous": "A8B8C10D17",
"energy": -916.52084743,
"energy_per_atom": -5.328609578081395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -869.8048474300001,
"band_gap": 3.8383,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.274000Z",
"spacegroup": 14
},
{
"id": "mp-1097135",
"created_at": "2022-09-04T14:41:04.366046Z",
"structure_string": "Ca2 Tl1 In1\n1.0\n-6.356433 7.968901 11.423965\n6.356433 -7.968901 11.423965\n6.356433 7.968901 -11.423965\nCa Tl In\n2 1 1\ndirect\n0.000000 0.249030 0.249030 Ca\n0.000000 0.750970 0.750970 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Tl",
"In"
],
"chemical_system": "Ca-In-Tl",
"density": 0.28649824408972874,
"density_atomic": 0.001728109393765856,
"volume": 2314.668281087977,
"volume_molar": 348.48145503547613,
"formula_full": "Ca2 Tl1 In1",
"formula_reduced": "Ca2TlIn",
"formula_anonymous": "ABC2",
"energy": -4.04066587,
"energy_per_atom": -1.0101664675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.04066587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4153128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.411000Z",
"spacegroup": 71
},
{
"id": "mp-1204552",
"created_at": "2022-09-04T14:45:56.516632Z",
"structure_string": "Cs12 Ge36 H24 N8\n1.0\n14.950718 0.000000 0.000000\n0.000000 9.753796 0.000000\n0.000000 8.962354 15.872084\nCs Ge H N\n12 36 24 8\ndirect\n0.894181 0.666095 0.890240 Cs\n0.605819 0.666095 0.390240 Cs\n0.105819 0.333905 0.109760 Cs\n0.394181 0.333905 0.609760 Cs\n0.767357 0.214820 0.846756 Cs\n0.732643 0.214820 0.346756 Cs\n0.232643 0.785180 0.153244 Cs\n0.267357 0.785180 0.653244 Cs\n0.550841 0.739063 0.985994 Cs\n0.949159 0.739063 0.485994 Cs\n0.449159 0.260937 0.014006 Cs\n0.050841 0.260937 0.514006 Cs\n0.144347 0.854483 0.902699 Ge\n0.355653 0.854483 0.402699 Ge\n0.855653 0.145517 0.097301 Ge\n0.644347 0.145517 0.597301 Ge\n0.759023 0.687058 0.698029 Ge\n0.740977 0.687058 0.198029 Ge\n0.240977 0.312942 0.301971 Ge\n0.259023 0.312942 0.801971 Ge\n0.712691 0.929456 0.737247 Ge\n0.787309 0.929456 0.237247 Ge\n0.287309 0.070544 0.262753 Ge\n0.212691 0.070544 0.762753 Ge\n0.795107 0.803977 0.044828 Ge\n0.704893 0.803977 0.544828 Ge\n0.204893 0.196023 0.955172 Ge\n0.295107 0.196023 0.455172 Ge\n0.074189 0.329251 0.841268 Ge\n0.425811 0.329251 0.341268 Ge\n0.925811 0.670749 0.158732 Ge\n0.574189 0.670749 0.658732 Ge\n0.926341 0.976096 0.041067 Ge\n0.573659 0.976096 0.541067 Ge\n0.073659 0.023904 0.958933 Ge\n0.426341 0.023904 0.458933 Ge\n0.033151 0.091573 0.802388 Ge\n0.466849 0.091573 0.302388 Ge\n0.966849 0.908427 0.197612 Ge\n0.533151 0.908427 0.697612 Ge\n0.709944 0.986891 0.094565 Ge\n0.790056 0.986891 0.594565 Ge\n0.290056 0.013109 0.905435 Ge\n0.209944 0.013109 0.405435 Ge\n0.627506 0.659493 0.798179 Ge\n0.872494 0.659493 0.298179 Ge\n0.372494 0.340507 0.201821 Ge\n0.127506 0.340507 0.701821 Ge\n0.532440 0.294191 0.795906 H\n0.967560 0.294191 0.295906 H\n0.467560 0.705809 0.204094 H\n0.032440 0.705809 0.704094 H\n0.546874 0.133149 0.790324 H\n0.953126 0.133149 0.290324 H\n0.453126 0.866851 0.209676 H\n0.046874 0.866851 0.709676 H\n0.485168 0.130373 0.864511 H\n0.014832 0.130373 0.364511 H\n0.514832 0.869627 0.135489 H\n0.985168 0.869627 0.635489 H\n0.649371 0.296760 0.090342 H\n0.850629 0.296760 0.590342 H\n0.350629 0.703240 0.909658 H\n0.149371 0.703240 0.409658 H\n0.687534 0.436085 0.106149 H\n0.812466 0.436085 0.606149 H\n0.312466 0.563915 0.893851 H\n0.187534 0.563915 0.393851 H\n0.596623 0.339577 0.155086 H\n0.903377 0.339577 0.655086 H\n0.403377 0.660423 0.844914 H\n0.096623 0.660423 0.344914 H\n0.543859 0.175340 0.832012 N\n0.956141 0.175340 0.332012 N\n0.456141 0.824660 0.167988 N\n0.043859 0.824660 0.667988 N\n0.629200 0.389430 0.098154 N\n0.870800 0.389430 0.598154 N\n0.370800 0.610570 0.901846 N\n0.129200 0.610570 0.401846 N\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cs",
"Ge",
"H",
"N"
],
"chemical_system": "Cs-Ge-H-N",
"density": 3.1180573273798347,
"density_atomic": 0.034563707064352855,
"volume": 2314.5665437752677,
"volume_molar": 17.423306906251707,
"formula_full": "Cs12 Ge36 H24 N8",
"formula_reduced": "Cs3Ge9(H3N)2",
"formula_anonymous": "A2B3C6D9",
"energy": -340.6719569,
"energy_per_atom": -4.25839946125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.7839569,
"band_gap": 1.1855,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.803000Z",
"spacegroup": 14
},
{
"id": "mp-1080858",
"created_at": "2022-09-04T14:45:31.500097Z",
"structure_string": "Ce12 Se24\n1.0\n10.848793 -6.263554 -0.000000\n-0.000000 -12.527107 -0.000000\n3.616264 -6.263554 -17.025427\nCe Se\n12 24\ndirect\n0.374405 0.029005 0.649307 Ce\n0.029005 0.947283 0.649307 Ce\n0.947283 0.374405 0.649307 Ce\n0.529005 0.874405 0.149307 Ce\n0.874405 0.447283 0.149307 Ce\n0.447283 0.529005 0.149307 Ce\n0.625620 0.970998 0.350643 Ce\n0.970998 0.052740 0.350643 Ce\n0.052740 0.625620 0.350643 Ce\n0.470998 0.125620 0.850643 Ce\n0.125620 0.552740 0.850643 Ce\n0.552740 0.470998 0.850643 Ce\n0.499967 0.000006 0.499942 Se\n0.000006 0.000085 0.499942 Se\n0.000085 0.499967 0.499942 Se\n0.500006 0.999967 0.999942 Se\n0.999967 0.500085 0.999942 Se\n0.500085 0.500006 0.999942 Se\n0.749989 0.521502 0.749908 Se\n0.521502 0.978601 0.749908 Se\n0.978601 0.749989 0.749908 Se\n0.021502 0.249989 0.249908 Se\n0.249989 0.478601 0.249908 Se\n0.478601 0.021502 0.249908 Se\n0.260027 0.881502 0.670997 Se\n0.881502 0.187475 0.670997 Se\n0.187475 0.260027 0.670997 Se\n0.381502 0.760027 0.170997 Se\n0.760027 0.687475 0.170997 Se\n0.687475 0.381502 0.170997 Se\n0.739971 0.118499 0.329004 Se\n0.118499 0.812527 0.329004 Se\n0.812527 0.739971 0.329004 Se\n0.618499 0.239971 0.829004 Se\n0.239971 0.312527 0.829004 Se\n0.312527 0.618499 0.829004 Se\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.5666629817656803,
"density_atomic": 0.015558663146414308,
"volume": 2313.823473213806,
"volume_molar": 38.70602958190454,
"formula_full": "Ce12 Se24",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -205.10201863,
"energy_per_atom": -5.697278295277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.77401863,
"band_gap": 0.6406000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.542000Z",
"spacegroup": 167
}
]
}