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=elements&page=12165",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12163",
"results": [
{
"id": "mp-707276",
"created_at": "2022-09-04T14:39:25.607399Z",
"structure_string": "Te2 H18 S2 N4 O10 F6\n1.0\n-7.123132 0.000000 0.000000\n2.290994 7.254613 0.000000\n-0.463129 -1.705140 -8.642597\nTe H S N O F\n2 18 2 4 10 6\ndirect\n0.996361 0.000015 0.011534 Te\n0.363079 0.391967 0.510252 Te\n0.852230 0.482746 0.154766 H\n0.969913 0.623985 0.315207 H\n0.404380 0.777892 0.198255 H\n0.520873 0.925812 0.357461 H\n0.788306 0.436330 0.832681 H\n0.577049 0.931418 0.851638 H\n0.283084 0.910063 0.318672 H\n0.705568 0.709461 0.008576 H\n0.095551 0.509532 0.182562 H\n0.927298 0.350215 0.685808 H\n0.341012 0.389374 0.794292 H\n0.407211 0.790226 0.719700 H\n0.812066 0.507758 0.661194 H\n0.923662 0.384183 0.287726 H\n0.468037 0.016433 0.211332 H\n0.569448 0.981400 0.673870 H\n0.392436 0.007811 0.803175 H\n0.004644 0.573310 0.785547 H\n0.922173 0.045298 0.423516 S\n0.459124 0.377929 0.069986 S\n0.960120 0.500892 0.235828 N\n0.418859 0.907048 0.270820 N\n0.485467 0.927818 0.763296 N\n0.882603 0.465962 0.740690 N\n0.727934 0.961618 0.486682 O\n0.345235 0.251049 0.929353 O\n0.659784 0.484037 0.016952 O\n0.042512 0.198979 0.552225 O\n0.482794 0.262303 0.179827 O\n0.354179 0.514571 0.140685 O\n0.900633 0.137245 0.291848 O\n0.027417 0.904453 0.367871 O\n0.725745 0.843760 0.996790 O\n0.339383 0.482946 0.728274 O\n0.080006 0.765716 0.012751 F\n0.473309 0.203758 0.571532 F\n0.279127 0.623167 0.505104 F\n0.878446 0.180808 0.949655 F\n0.642431 0.548547 0.518923 F\n0.038091 0.926425 0.792440 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Te",
"H",
"S",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-S-Te",
"density": 2.4817643581715654,
"density_atomic": 0.0940415515322635,
"volume": 446.61109175331677,
"volume_molar": 6.403702046466069,
"formula_full": "Te2 H18 S2 N4 O10 F6",
"formula_reduced": "TeH9SN2O5F3",
"formula_anonymous": "ABC2D3E5F9",
"energy": -227.46452602,
"energy_per_atom": -5.415822048095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.37852602,
"band_gap": 4.267,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016419,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.116000Z",
"spacegroup": 1
},
{
"id": "mp-707467",
"created_at": "2022-09-04T14:44:20.285017Z",
"structure_string": "Th4 H80 C16 S8 N32 O60\n1.0\n8.077277 4.129267 -0.519444\n-8.077277 4.129267 0.519444\n-0.070060 0.000000 32.362140\nTh H C S N O\n4 80 16 8 32 60\ndirect\n0.155880 0.686315 0.621139 Th\n0.686315 0.155880 0.878861 Th\n0.844120 0.313685 0.378861 Th\n0.313685 0.844120 0.121139 Th\n0.388338 0.182533 0.733974 H\n0.182533 0.388338 0.766026 H\n0.611662 0.817467 0.266026 H\n0.817467 0.611662 0.233974 H\n0.370870 0.989049 0.720517 H\n0.989049 0.370870 0.779483 H\n0.629130 0.010951 0.279483 H\n0.010951 0.629130 0.220517 H\n0.274199 0.305498 0.683375 H\n0.305498 0.274199 0.816625 H\n0.725801 0.694502 0.316625 H\n0.694502 0.725801 0.183375 H\n0.202672 0.208282 0.634561 H\n0.208282 0.202672 0.865439 H\n0.797328 0.791718 0.365439 H\n0.791718 0.797328 0.134561 H\n0.656640 0.334055 0.576827 H\n0.334055 0.656640 0.923173 H\n0.343360 0.665945 0.423173 H\n0.665945 0.343360 0.076827 H\n0.466615 0.181700 0.607299 H\n0.181700 0.466615 0.892701 H\n0.533385 0.818300 0.392701 H\n0.818300 0.533385 0.107299 H\n0.770807 0.211919 0.534933 H\n0.211919 0.770807 0.965067 H\n0.229193 0.788081 0.465067 H\n0.788081 0.229193 0.034933 H\n0.627160 0.976895 0.528937 H\n0.976895 0.627160 0.971063 H\n0.372840 0.023105 0.471063 H\n0.023105 0.372840 0.028937 H\n0.547514 0.631118 0.635356 H\n0.631118 0.547514 0.864644 H\n0.452486 0.368882 0.364644 H\n0.368882 0.452486 0.135356 H\n0.673329 0.619631 0.597762 H\n0.619631 0.673329 0.902238 H\n0.326671 0.380369 0.402238 H\n0.380369 0.326671 0.097762 H\n0.607321 0.595901 0.707013 H\n0.595901 0.607321 0.792987 H\n0.392679 0.404099 0.292987 H\n0.404099 0.392679 0.207013 H\n0.793750 0.591058 0.719805 H\n0.591058 0.793750 0.780195 H\n0.206250 0.408942 0.280195 H\n0.408942 0.206250 0.219805 H\n0.694440 0.955605 0.653064 H\n0.955605 0.694440 0.846936 H\n0.305560 0.044395 0.346936 H\n0.044395 0.305560 0.153064 H\n0.870842 0.070411 0.616433 H\n0.070411 0.870842 0.883567 H\n0.129158 0.929589 0.383567 H\n0.929589 0.129158 0.116433 H\n0.710789 0.132006 0.707967 H\n0.132006 0.710789 0.792033 H\n0.289211 0.867994 0.292033 H\n0.867994 0.289211 0.207967 H\n0.868845 0.369454 0.702965 H\n0.369454 0.868845 0.797035 H\n0.131155 0.630546 0.297035 H\n0.630546 0.131155 0.202965 H\n0.214196 0.413058 0.580754 H\n0.413058 0.214196 0.919246 H\n0.785804 0.586942 0.419246 H\n0.586942 0.785804 0.080754 H\n0.365571 0.600644 0.558928 H\n0.600644 0.365571 0.941072 H\n0.634429 0.399356 0.441072 H\n0.399356 0.634429 0.058928 H\n0.032277 0.174763 0.548068 H\n0.174763 0.032277 0.951932 H\n0.967723 0.825237 0.451932 H\n0.825237 0.967723 0.048068 H\n0.043431 0.025753 0.572276 H\n0.025753 0.043431 0.927724 H\n0.956569 0.974247 0.427724 H\n0.974247 0.956569 0.072276 H\n0.282280 0.085205 0.675085 C\n0.085205 0.282280 0.824915 C\n0.717720 0.914795 0.324915 C\n0.914795 0.717720 0.175085 C\n0.537143 0.063249 0.570079 C\n0.063249 0.537143 0.929921 C\n0.462857 0.936751 0.429921 C\n0.936751 0.462857 0.070079 C\n0.752209 0.611542 0.657923 C\n0.611542 0.752209 0.842077 C\n0.247791 0.388458 0.342077 C\n0.388458 0.247791 0.157923 C\n0.879637 0.232451 0.657862 C\n0.232451 0.879637 0.842138 C\n0.120363 0.767549 0.342138 C\n0.767549 0.120363 0.157862 C\n0.367387 0.693644 0.704668 S\n0.693644 0.367387 0.795332 S\n0.632613 0.306356 0.295332 S\n0.306356 0.632613 0.204668 S\n0.926068 0.672278 0.540562 S\n0.672278 0.926068 0.959438 S\n0.073932 0.327722 0.459438 S\n0.327722 0.073932 0.040562 S\n0.343453 0.081747 0.713600 N\n0.081747 0.343453 0.786400 N\n0.656547 0.918253 0.286400 N\n0.918253 0.656547 0.213600 N\n0.254643 0.212124 0.663549 N\n0.212124 0.254643 0.836451 N\n0.745357 0.787876 0.336451 N\n0.787876 0.745357 0.163549 N\n0.562675 0.206191 0.587915 N\n0.206191 0.562675 0.912085 N\n0.437325 0.793809 0.412085 N\n0.793809 0.437325 0.087915 N\n0.652767 0.089428 0.541786 N\n0.089428 0.652767 0.958214 N\n0.347233 0.910572 0.458214 N\n0.910572 0.347233 0.041786 N\n0.647388 0.618587 0.628240 N\n0.618587 0.647388 0.871760 N\n0.352612 0.381413 0.371760 N\n0.381413 0.352612 0.128240 N\n0.722277 0.613035 0.698010 N\n0.613035 0.722277 0.801990 N\n0.277723 0.386965 0.301990 N\n0.386965 0.277723 0.198010 N\n0.812561 0.069897 0.642769 N\n0.069897 0.812561 0.857231 N\n0.187439 0.930103 0.357231 N\n0.930103 0.187439 0.142769 N\n0.808238 0.244044 0.691683 N\n0.244044 0.808238 0.808317 N\n0.191762 0.755956 0.308317 N\n0.755956 0.191762 0.191683 N\n0.433467 0.741692 0.660325 O\n0.741692 0.433467 0.839675 O\n0.566533 0.258308 0.339675 O\n0.258308 0.566533 0.160325 O\n0.181476 0.652113 0.701026 O\n0.652113 0.181476 0.798974 O\n0.818524 0.347887 0.298974 O\n0.347887 0.818524 0.201026 O\n0.489915 0.852878 0.730897 O\n0.852878 0.489915 0.769103 O\n0.510085 0.147122 0.269103 O\n0.147122 0.510085 0.230897 O\n0.361600 0.533482 0.720051 O\n0.533482 0.361600 0.779949 O\n0.638400 0.466518 0.279949 O\n0.466518 0.638400 0.220051 O\n0.040096 0.827352 0.570294 O\n0.827352 0.040096 0.929706 O\n0.959904 0.172648 0.429706 O\n0.172648 0.959904 0.070294 O\n0.950708 0.529578 0.559042 O\n0.529578 0.950708 0.940958 O\n0.049292 0.470422 0.440958 O\n0.470422 0.049292 0.059042 O\n0.994535 0.728028 0.498597 O\n0.728028 0.994535 0.001403 O\n0.005465 0.271972 0.501403 O\n0.271972 0.005465 0.998597 O\n0.731302 0.597699 0.542672 O\n0.597699 0.731302 0.957328 O\n0.268698 0.402301 0.457328 O\n0.402301 0.268698 0.042672 O\n0.253366 0.970608 0.648607 O\n0.970608 0.253366 0.851393 O\n0.746634 0.029392 0.351393 O\n0.029392 0.746634 0.148607 O\n0.403738 0.900714 0.580021 O\n0.900714 0.403738 0.919979 O\n0.596262 0.099286 0.419979 O\n0.099286 0.596262 0.080021 O\n0.882100 0.602543 0.648565 O\n0.602543 0.882100 0.851435 O\n0.117900 0.397457 0.351435 O\n0.397457 0.117900 0.148565 O\n0.013746 0.375953 0.640215 O\n0.375953 0.013746 0.859785 O\n0.986254 0.624047 0.359785 O\n0.624047 0.986254 0.140215 O\n0.289711 0.544713 0.583973 O\n0.544713 0.289711 0.916027 O\n0.710289 0.455287 0.416027 O\n0.455287 0.710289 0.083973 O\n0.037663 0.129550 0.576335 O\n0.129550 0.037663 0.923665 O\n0.962337 0.870450 0.423665 O\n0.870450 0.962337 0.076335 O\n0.526562 0.708368 0.519355 O\n0.708368 0.526562 0.980645 O\n0.473438 0.291632 0.480645 O\n0.291632 0.473438 0.019355 O\n",
"nsites": 200,
"nelements": 6,
"elements": [
"Th",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Th",
"density": 2.204593932420354,
"density_atomic": 0.09265850587804694,
"volume": 2158.46346867746,
"volume_molar": 6.4992854168467575,
"formula_full": "Th4 H80 C16 S8 N32 O60",
"formula_reduced": "ThH20C4S2N8O15",
"formula_anonymous": "AB2C4D8E15F20",
"energy": -1274.09178891,
"energy_per_atom": -6.37045894455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1221.31978891,
"band_gap": 0.4196,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9888411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.689000Z",
"spacegroup": 15
},
{
"id": "mp-1200542",
"created_at": "2022-09-04T14:48:09.514099Z",
"structure_string": "Th2 U2 P8 H8 C4 O32\n1.0\n20.349686 0.000000 0.000000\n0.000000 5.748963 0.000000\n0.000000 1.737619 7.167747\nTh U P H C O\n2 2 8 8 4 32\ndirect\n0.250000 0.684924 0.397200 Th\n0.750000 0.315076 0.602800 Th\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.364283 0.193610 0.279679 P\n0.864283 0.806390 0.720321 P\n0.635717 0.806390 0.720321 P\n0.135717 0.193610 0.279679 P\n0.374847 0.903399 0.688305 P\n0.874847 0.096601 0.311695 P\n0.625153 0.096601 0.311695 P\n0.125153 0.903399 0.688305 P\n0.449568 0.951959 0.433592 H\n0.949568 0.048041 0.566408 H\n0.550432 0.048041 0.566408 H\n0.050432 0.951959 0.433592 H\n0.444279 0.221303 0.515407 H\n0.944279 0.778697 0.484593 H\n0.555721 0.778697 0.484593 H\n0.055721 0.221303 0.515407 H\n0.415677 0.075373 0.480462 C\n0.915677 0.924627 0.519538 C\n0.584323 0.924627 0.519538 C\n0.084323 0.075373 0.480462 C\n0.324916 0.405079 0.324627 O\n0.824916 0.594921 0.675373 O\n0.675084 0.594921 0.675373 O\n0.175084 0.405079 0.324627 O\n0.410224 0.282545 0.112459 O\n0.910224 0.717455 0.887541 O\n0.589776 0.717455 0.887541 O\n0.089776 0.282545 0.112459 O\n0.319707 0.991485 0.251506 O\n0.819707 0.008515 0.748494 O\n0.680293 0.008515 0.748494 O\n0.180293 0.991485 0.251506 O\n0.430050 0.779407 0.817785 O\n0.930050 0.220593 0.182215 O\n0.569950 0.220593 0.182215 O\n0.069950 0.779407 0.817785 O\n0.335079 0.068278 0.788258 O\n0.835079 0.931722 0.211742 O\n0.664921 0.931722 0.211742 O\n0.164921 0.068278 0.788258 O\n0.326913 0.728101 0.629793 O\n0.826913 0.271899 0.370207 O\n0.673087 0.271899 0.370207 O\n0.173087 0.728101 0.629793 O\n0.494163 0.645336 0.193122 O\n0.994163 0.354664 0.806878 O\n0.505837 0.354664 0.806878 O\n0.005837 0.645336 0.193122 O\n0.250000 0.264482 0.636904 O\n0.750000 0.735518 0.363096 O\n0.250000 0.586611 0.086354 O\n0.750000 0.413389 0.913646 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Th",
"U",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-P-Th-U",
"density": 3.4773345417007593,
"density_atomic": 0.06678180197565067,
"volume": 838.5517961976852,
"volume_molar": 9.01763741295231,
"formula_full": "Th2 U2 P8 H8 C4 O32",
"formula_reduced": "ThUP4H4(CO8)2",
"formula_anonymous": "ABC2D4E4F16",
"energy": -411.5673662,
"energy_per_atom": -7.349417253571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.5833662,
"band_gap": 0.0306,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.008282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.258000Z",
"spacegroup": 11
},
{
"id": "mp-1203989",
"created_at": "2022-09-04T14:39:23.759965Z",
"structure_string": "Ti4 As4 H72 C24 N12 Cl16\n1.0\n16.430561 0.000000 0.000000\n0.000000 10.279583 0.000000\n0.000000 10.007986 10.341733\nTi As H C N Cl\n4 4 72 24 12 16\ndirect\n0.684754 0.048856 0.809278 Ti\n0.815246 0.048856 0.309278 Ti\n0.315246 0.951144 0.190722 Ti\n0.184754 0.951144 0.690722 Ti\n0.614669 0.078322 0.587161 As\n0.885331 0.078322 0.087161 As\n0.385331 0.921678 0.412839 As\n0.114669 0.921678 0.912839 As\n0.510314 0.747563 0.793564 H\n0.989686 0.747563 0.293564 H\n0.489686 0.252437 0.206436 H\n0.010314 0.252437 0.706436 H\n0.616600 0.716775 0.833696 H\n0.883400 0.716775 0.333696 H\n0.383400 0.283225 0.166304 H\n0.116600 0.283225 0.666304 H\n0.542912 0.701820 0.932239 H\n0.957088 0.701820 0.432239 H\n0.457088 0.298180 0.067761 H\n0.042912 0.298180 0.567761 H\n0.472343 0.969983 0.851119 H\n0.027657 0.969983 0.351119 H\n0.527657 0.030017 0.148881 H\n0.972343 0.030017 0.648881 H\n0.487221 0.181103 0.689624 H\n0.012779 0.181103 0.189624 H\n0.512779 0.818897 0.310376 H\n0.987221 0.818897 0.810376 H\n0.439509 0.998016 0.720298 H\n0.060491 0.998016 0.220298 H\n0.560491 0.001984 0.279702 H\n0.939509 0.001984 0.779702 H\n0.603273 0.509426 0.402082 H\n0.896727 0.509426 0.902082 H\n0.396727 0.490574 0.597918 H\n0.103273 0.490574 0.097918 H\n0.563303 0.401298 0.556784 H\n0.936697 0.401298 0.056784 H\n0.436697 0.598702 0.443216 H\n0.063303 0.598702 0.943216 H\n0.657012 0.520295 0.504107 H\n0.842988 0.520295 0.004107 H\n0.342988 0.479705 0.495893 H\n0.157012 0.479705 0.995893 H\n0.777789 0.408234 0.489893 H\n0.722211 0.408234 0.989893 H\n0.222211 0.591766 0.510107 H\n0.277789 0.591766 0.010107 H\n0.776252 0.203695 0.525430 H\n0.723748 0.203695 0.025430 H\n0.223748 0.796305 0.474570 H\n0.276252 0.796305 0.974570 H\n0.726078 0.401113 0.384071 H\n0.773922 0.401113 0.884071 H\n0.273922 0.598887 0.615929 H\n0.226078 0.598887 0.115929 H\n0.746529 0.599988 0.106340 H\n0.753471 0.599988 0.606340 H\n0.253471 0.400012 0.893660 H\n0.246529 0.400012 0.393660 H\n0.809989 0.796306 0.998846 H\n0.690011 0.796306 0.498846 H\n0.190011 0.203694 0.001154 H\n0.309989 0.203694 0.501154 H\n0.769869 0.733841 0.139976 H\n0.730131 0.733841 0.639976 H\n0.230131 0.266159 0.860024 H\n0.269869 0.266159 0.360024 H\n0.628393 0.799460 0.145136 H\n0.871607 0.799460 0.645136 H\n0.371607 0.200540 0.854864 H\n0.128393 0.200540 0.354864 H\n0.560594 0.864142 0.022672 H\n0.939406 0.864142 0.522672 H\n0.439406 0.135858 0.977328 H\n0.060594 0.135858 0.477328 H\n0.603826 0.641732 0.133544 H\n0.896174 0.641732 0.633544 H\n0.396174 0.358268 0.866456 H\n0.103826 0.358268 0.366456 H\n0.559201 0.771752 0.832595 C\n0.940799 0.771752 0.332595 C\n0.440799 0.228248 0.167405 C\n0.059201 0.228248 0.667405 C\n0.487243 0.034962 0.752147 C\n0.012757 0.034962 0.252147 C\n0.512757 0.965038 0.247853 C\n0.987243 0.965038 0.747853 C\n0.618999 0.433022 0.503317 C\n0.881001 0.433022 0.003317 C\n0.381001 0.566978 0.496683 C\n0.118999 0.566978 0.996683 C\n0.740829 0.323051 0.485832 C\n0.759171 0.323051 0.985832 C\n0.259171 0.676949 0.514168 C\n0.240829 0.676949 0.014168 C\n0.756647 0.739833 0.061724 C\n0.743353 0.739833 0.561724 C\n0.243353 0.260167 0.938276 C\n0.256647 0.260167 0.438276 C\n0.615527 0.786360 0.076497 C\n0.884473 0.786360 0.576497 C\n0.384473 0.213640 0.923503 C\n0.115527 0.213640 0.423503 C\n0.568190 0.968418 0.754907 N\n0.931810 0.968418 0.254907 N\n0.431810 0.031582 0.245093 N\n0.068190 0.031582 0.745093 N\n0.666244 0.268359 0.563965 N\n0.833756 0.268359 0.063965 N\n0.333756 0.731641 0.436035 N\n0.166244 0.731641 0.936035 N\n0.684438 0.850052 0.990764 N\n0.815562 0.850052 0.490764 N\n0.315562 0.149948 0.009236 N\n0.184438 0.149948 0.509236 N\n0.802806 0.196220 0.777800 Cl\n0.697194 0.196220 0.277800 Cl\n0.197194 0.803780 0.222200 Cl\n0.302806 0.803780 0.722200 Cl\n0.752877 0.887593 0.768092 Cl\n0.747123 0.887593 0.268092 Cl\n0.247123 0.112407 0.231908 Cl\n0.252877 0.112407 0.731908 Cl\n0.601358 0.229795 0.807226 Cl\n0.898642 0.229795 0.307226 Cl\n0.398642 0.770205 0.192774 Cl\n0.101358 0.770205 0.692774 Cl\n0.505231 0.228788 0.460878 Cl\n0.994769 0.228788 0.960878 Cl\n0.494769 0.771212 0.539122 Cl\n0.005231 0.771212 0.039122 Cl\n",
"nsites": 132,
"nelements": 6,
"elements": [
"Ti",
"As",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "As-C-Cl-H-N-Ti",
"density": 1.5090026042841314,
"density_atomic": 0.075570573928113,
"volume": 1746.7116251567156,
"volume_molar": 7.968896419562197,
"formula_full": "Ti4 As4 H72 C24 N12 Cl16",
"formula_reduced": "TiAsH18C6N3Cl4",
"formula_anonymous": "ABC3D4E6F18",
"energy": -704.5068373199999,
"energy_per_atom": -5.33717301,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -690.35083732,
"band_gap": 1.9546,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.043000Z",
"spacegroup": 14
},
{
"id": "mp-1203248",
"created_at": "2022-09-04T14:47:42.924648Z",
"structure_string": "Ti2 H48 C12 I6 N24 O12\n1.0\n7.050790 -9.043627 0.000000\n7.050790 9.043627 0.000000\n-4.548930 0.000000 10.526541\nTi H C I N O\n2 48 12 6 24 12\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.134529 0.610198 0.510137 H\n0.510137 0.134529 0.610198 H\n0.610198 0.510137 0.134529 H\n0.010137 0.110198 0.634529 H\n0.634529 0.010137 0.110198 H\n0.110198 0.634529 0.010137 H\n0.865471 0.389802 0.489863 H\n0.489863 0.865471 0.389802 H\n0.389802 0.489863 0.865471 H\n0.989863 0.889802 0.365471 H\n0.365471 0.989863 0.889802 H\n0.889802 0.365471 0.989863 H\n0.133363 0.471843 0.550170 H\n0.550170 0.133363 0.471843 H\n0.471843 0.550170 0.133363 H\n0.050170 0.971843 0.633363 H\n0.633363 0.050170 0.971843 H\n0.971843 0.633363 0.050170 H\n0.866637 0.528157 0.449830 H\n0.449830 0.866637 0.528157 H\n0.528157 0.449830 0.866637 H\n0.949830 0.028157 0.366637 H\n0.366637 0.949830 0.028157 H\n0.028157 0.366637 0.949830 H\n0.211514 0.640262 0.340579 H\n0.340579 0.211514 0.640262 H\n0.640262 0.340579 0.211514 H\n0.840579 0.140262 0.711514 H\n0.711514 0.840579 0.140262 H\n0.140262 0.711514 0.840579 H\n0.788486 0.359738 0.659421 H\n0.659421 0.788486 0.359738 H\n0.359738 0.659421 0.788486 H\n0.159421 0.859738 0.288486 H\n0.288486 0.159421 0.859738 H\n0.859738 0.288486 0.159421 H\n0.272947 0.528875 0.267113 H\n0.267113 0.272947 0.528875 H\n0.528875 0.267113 0.272947 H\n0.767113 0.028875 0.772947 H\n0.772947 0.767113 0.028875 H\n0.028875 0.772947 0.767113 H\n0.727053 0.471125 0.732887 H\n0.732887 0.727053 0.471125 H\n0.471125 0.732887 0.727053 H\n0.232887 0.971125 0.227053 H\n0.227053 0.232887 0.971125 H\n0.971125 0.227053 0.232887 H\n0.202623 0.486187 0.404703 C\n0.404703 0.202623 0.486187 C\n0.486187 0.404703 0.202623 C\n0.904703 0.986187 0.702623 C\n0.702623 0.904703 0.986187 C\n0.986187 0.702623 0.904703 C\n0.797377 0.513813 0.595297 C\n0.595297 0.797377 0.513813 C\n0.513813 0.595297 0.797377 C\n0.095297 0.013813 0.297377 C\n0.297377 0.095297 0.013813 C\n0.013813 0.297377 0.095297 C\n0.880664 0.619336 0.250000 I\n0.250000 0.880664 0.619336 I\n0.619336 0.250000 0.880664 I\n0.750000 0.119336 0.380664 I\n0.380664 0.750000 0.119336 I\n0.119336 0.380664 0.750000 I\n0.145362 0.522369 0.489563 N\n0.489563 0.145362 0.522369 N\n0.522369 0.489563 0.145362 N\n0.989563 0.022369 0.645362 N\n0.645362 0.989563 0.022369 N\n0.022369 0.645362 0.989563 N\n0.854638 0.477631 0.510437 N\n0.510437 0.854638 0.477631 N\n0.477631 0.510437 0.854638 N\n0.010437 0.977631 0.354638 N\n0.354638 0.010437 0.977631 N\n0.977631 0.354638 0.010437 N\n0.234146 0.559514 0.334676 N\n0.334676 0.234146 0.559514 N\n0.559514 0.334676 0.234146 N\n0.834676 0.059514 0.734146 N\n0.734146 0.834676 0.059514 N\n0.059514 0.734146 0.834676 N\n0.765854 0.440486 0.665324 N\n0.665324 0.765854 0.440486 N\n0.440486 0.665324 0.765854 N\n0.165324 0.940486 0.265854 N\n0.265854 0.165324 0.940486 N\n0.940486 0.265854 0.165324 N\n0.225724 0.380529 0.390646 O\n0.390646 0.225724 0.380529 O\n0.380529 0.390646 0.225724 O\n0.890646 0.880529 0.725724 O\n0.725724 0.890646 0.880529 O\n0.880529 0.725724 0.890646 O\n0.774276 0.619471 0.609354 O\n0.609354 0.774276 0.619471 O\n0.619471 0.609354 0.774276 O\n0.109354 0.119471 0.274276 O\n0.274276 0.109354 0.119471 O\n0.119471 0.274276 0.109354 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Ti",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "C-H-I-N-O-Ti",
"density": 1.9516931373188107,
"density_atomic": 0.07747065638523942,
"volume": 1342.4437697137575,
"volume_molar": 7.773447445770454,
"formula_full": "Ti2 H48 C12 I6 N24 O12",
"formula_reduced": "TiH24C6I3(N2O)6",
"formula_anonymous": "AB3C6D6E12F24",
"energy": -637.99572241,
"energy_per_atom": -6.134574253942308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.81372241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1733183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.120000Z",
"spacegroup": 167
},
{
"id": "mp-1204310",
"created_at": "2022-09-04T14:43:19.321326Z",
"structure_string": "Ti2 H60 C20 S10 Cl4 O12\n1.0\n-9.834931 0.000000 0.000000\n-0.010602 -10.722260 0.000000\n1.485825 4.192489 12.140349\nTi H C S Cl O\n2 60 20 10 4 12\ndirect\n0.257423 0.593767 0.684476 Ti\n0.742577 0.406233 0.315524 Ti\n0.916745 0.339787 0.839144 H\n0.083255 0.660213 0.160856 H\n0.085145 0.413400 0.892979 H\n0.914855 0.586600 0.107021 H\n0.937265 0.518443 0.900324 H\n0.062735 0.481557 0.099676 H\n0.773239 0.369343 0.666140 H\n0.226761 0.630657 0.333860 H\n0.793819 0.544882 0.742358 H\n0.206181 0.455118 0.257642 H\n0.826622 0.481385 0.598984 H\n0.173378 0.518615 0.401016 H\n0.648370 0.332955 0.847749 H\n0.351630 0.667045 0.152251 H\n0.628164 0.509184 0.907185 H\n0.371836 0.490816 0.092815 H\n0.512507 0.392316 0.933095 H\n0.487493 0.607684 0.066905 H\n0.295882 0.240879 0.660926 H\n0.704118 0.759121 0.339074 H\n0.449715 0.175537 0.710735 H\n0.550285 0.824463 0.289265 H\n0.330392 0.257625 0.806762 H\n0.669608 0.742375 0.193238 H\n0.405285 0.820177 0.508041 H\n0.594715 0.179823 0.491959 H\n0.567920 0.909663 0.562036 H\n0.432080 0.090337 0.437964 H\n0.562249 0.730668 0.501896 H\n0.437751 0.269332 0.498104 H\n0.722672 0.891105 0.727467 H\n0.277328 0.108895 0.272533 H\n0.688355 0.780482 0.803301 H\n0.311645 0.219518 0.196699 H\n0.714903 0.714245 0.658540 H\n0.285097 0.285755 0.341460 H\n0.375816 0.898052 0.127766 H\n0.624184 0.101948 0.872234 H\n0.490699 0.846075 0.023333 H\n0.509301 0.153925 0.976667 H\n0.380625 0.984648 0.028922 H\n0.619375 0.015352 0.971078 H\n0.022207 0.823651 0.951192 H\n0.977793 0.176349 0.048808 H\n0.115679 0.892129 0.085743 H\n0.884321 0.107871 0.914257 H\n0.131828 0.972012 0.983569 H\n0.868172 0.027988 0.016431 H\n0.894842 0.743748 0.504505 H\n0.105158 0.256252 0.495495 H\n0.887453 0.921006 0.568724 H\n0.112547 0.078994 0.431276 H\n0.024696 0.851929 0.485680 H\n0.975304 0.148071 0.514320 H\n0.068792 0.059650 0.722015 H\n0.931208 0.940350 0.277985 H\n0.216772 0.992225 0.777444 H\n0.783228 0.007775 0.222556 H\n0.200140 0.988346 0.635013 H\n0.799860 0.011654 0.364987 H\n0.983857 0.427312 0.853505 C\n0.016143 0.572688 0.146495 C\n0.830389 0.462045 0.677582 C\n0.169611 0.537955 0.322418 C\n0.575004 0.411180 0.874341 C\n0.424996 0.588820 0.125659 C\n0.374582 0.253231 0.731120 C\n0.625418 0.746769 0.268880 C\n0.509052 0.817214 0.548542 C\n0.490948 0.182786 0.451458 C\n0.675329 0.795849 0.722542 C\n0.324671 0.204151 0.277458 C\n0.391234 0.889085 0.042721 C\n0.608766 0.110915 0.957279 C\n0.116628 0.877501 0.997633 C\n0.883372 0.122499 0.002367 C\n0.955043 0.837247 0.541745 C\n0.044957 0.162753 0.458255 C\n0.145968 0.983842 0.703413 C\n0.854032 0.016158 0.296587 C\n0.258792 0.776782 0.954705 S\n0.741208 0.223218 0.045295 S\n0.004051 0.435366 0.720370 S\n0.995949 0.564634 0.279630 S\n0.496634 0.804549 0.681872 S\n0.503366 0.195451 0.318128 S\n0.467140 0.405012 0.752174 S\n0.532860 0.594988 0.247826 S\n0.055729 0.827226 0.662695 S\n0.944271 0.172774 0.337305 S\n0.257244 0.260042 0.005080 Cl\n0.742756 0.739958 0.994920 Cl\n0.245763 0.879091 0.314070 Cl\n0.754237 0.120909 0.685930 Cl\n0.079711 0.571519 0.745913 O\n0.920289 0.428481 0.254087 O\n0.272720 0.777853 0.837905 O\n0.727280 0.222147 0.162095 O\n0.439198 0.661966 0.656226 O\n0.560802 0.338034 0.343774 O\n0.363499 0.514700 0.792832 O\n0.636501 0.485300 0.207168 O\n0.240391 0.454716 0.576329 O\n0.759609 0.545284 0.423671 O\n0.161993 0.724063 0.614963 O\n0.838007 0.275937 0.385037 O\n",
"nsites": 108,
"nelements": 6,
"elements": [
"Ti",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-S-Ti",
"density": 1.3630540282598613,
"density_atomic": 0.08435968170711526,
"volume": 1280.2324263735434,
"volume_molar": 7.138648034386865,
"formula_full": "Ti2 H60 C20 S10 Cl4 O12",
"formula_reduced": "TiH30C10S5(ClO3)2",
"formula_anonymous": "AB2C5D6E10F30",
"energy": -568.64462071,
"energy_per_atom": -5.265227969537038,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.94462071,
"band_gap": 2.4561,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.092000Z",
"spacegroup": 2
},
{
"id": "mp-1217613",
"created_at": "2022-09-04T14:40:39.092838Z",
"structure_string": "Ti4 H2 C2 Se8 Cl32 O10\n1.0\n8.887280 0.000000 0.000000\n0.000000 13.223764 0.000000\n0.000000 11.565401 14.100117\nTi H C Se Cl O\n4 2 2 8 32 10\ndirect\n0.996932 0.388869 0.724506 Ti\n0.002539 0.610243 0.275333 Ti\n0.997461 0.610243 0.775333 Ti\n0.003068 0.388869 0.224506 Ti\n0.864778 0.923073 0.767094 H\n0.135222 0.923073 0.267094 H\n0.769646 0.984161 0.753589 C\n0.230354 0.984161 0.253589 C\n0.167424 0.330979 0.588677 Se\n0.832214 0.668774 0.411575 Se\n0.167786 0.668774 0.911575 Se\n0.832576 0.330979 0.088677 Se\n0.265684 0.250602 0.888240 Se\n0.734070 0.749485 0.111612 Se\n0.265930 0.749485 0.611612 Se\n0.734316 0.250602 0.388240 Se\n0.676834 0.064131 0.649062 Cl\n0.322047 0.953736 0.347350 Cl\n0.677953 0.953736 0.847350 Cl\n0.323166 0.064131 0.149062 Cl\n0.487943 0.323676 0.888368 Cl\n0.512157 0.675683 0.112244 Cl\n0.487843 0.675683 0.612244 Cl\n0.512057 0.323676 0.388368 Cl\n0.769962 0.411890 0.660067 Cl\n0.229675 0.588575 0.339760 Cl\n0.770325 0.588575 0.839760 Cl\n0.230038 0.411890 0.160067 Cl\n0.948414 0.195324 0.874698 Cl\n0.051646 0.805031 0.125485 Cl\n0.948354 0.805031 0.625485 Cl\n0.051586 0.195324 0.374698 Cl\n0.170010 0.151393 0.604178 Cl\n0.830217 0.848271 0.396417 Cl\n0.169783 0.848271 0.896417 Cl\n0.829990 0.151393 0.104178 Cl\n0.407341 0.328468 0.621211 Cl\n0.592471 0.671960 0.378307 Cl\n0.407529 0.671960 0.878307 Cl\n0.592659 0.328468 0.121211 Cl\n0.111402 0.564837 0.570942 Cl\n0.888008 0.435952 0.428764 Cl\n0.111992 0.435952 0.928764 Cl\n0.888598 0.564837 0.070942 Cl\n0.349079 0.081177 0.902204 Cl\n0.649427 0.918693 0.097892 Cl\n0.350573 0.918693 0.597892 Cl\n0.650921 0.081177 0.402204 Cl\n0.223981 0.362848 0.772815 O\n0.776411 0.637599 0.227098 O\n0.223589 0.637599 0.727098 O\n0.776019 0.362848 0.272815 O\n0.075720 0.271613 0.689235 O\n0.925300 0.729106 0.311181 O\n0.074700 0.729106 0.811181 O\n0.924280 0.271613 0.189235 O\n0.966526 0.499950 0.749896 O\n0.033474 0.499950 0.249896 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Ti",
"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Ti",
"density": 2.1481342911880543,
"density_atomic": 0.03500107024084794,
"volume": 1657.0921860643905,
"volume_molar": 17.205590339268742,
"formula_full": "Ti4 H2 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2HCSe4Cl16O5",
"formula_anonymous": "ABC2D4E5F16",
"energy": -268.29145267,
"energy_per_atom": -4.625714701206896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.77345267,
"band_gap": 0.3528,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8971491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.244000Z",
"spacegroup": 7
},
{
"id": "mp-693432",
"created_at": "2022-09-04T14:44:20.959276Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n11.216979 0.000000 0.000000\n0.000000 11.196859 0.000000\n0.000000 8.868533 11.855580\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.134513 0.582438 0.432304 Ti\n0.134513 0.417562 0.067696 Ti\n0.865487 0.582438 0.932304 Ti\n0.865487 0.417562 0.567696 Ti\n0.150520 0.963011 0.949857 H\n0.150520 0.036989 0.550143 H\n0.849480 0.963011 0.449857 H\n0.849480 0.036989 0.050143 H\n0.077248 0.000000 0.250000 C\n0.922752 0.000000 0.750000 C\n0.664093 0.000935 0.368402 Se\n0.664093 0.999065 0.131598 Se\n0.638639 0.197445 0.152279 Se\n0.638639 0.802555 0.347721 Se\n0.361361 0.197445 0.652279 Se\n0.361361 0.802555 0.847721 Se\n0.335907 0.000935 0.868402 Se\n0.335907 0.999065 0.631598 Se\n0.594061 0.623172 0.281077 Cl\n0.594061 0.376828 0.218923 Cl\n0.693459 0.651740 0.949562 Cl\n0.693459 0.348260 0.550438 Cl\n0.635076 0.028974 0.804948 Cl\n0.635076 0.971026 0.695052 Cl\n0.367645 0.834410 0.077097 Cl\n0.367645 0.165590 0.422903 Cl\n0.804770 0.575360 0.599540 Cl\n0.804770 0.424640 0.900460 Cl\n0.745481 0.282127 0.351768 Cl\n0.745481 0.717873 0.148232 Cl\n0.925612 0.420376 0.118136 Cl\n0.925612 0.579624 0.381864 Cl\n0.901499 0.180170 0.477396 Cl\n0.901499 0.819830 0.022604 Cl\n0.098501 0.180170 0.977396 Cl\n0.098501 0.819830 0.522604 Cl\n0.074388 0.420376 0.618136 Cl\n0.074388 0.579624 0.881864 Cl\n0.254519 0.282127 0.851768 Cl\n0.254519 0.717873 0.648232 Cl\n0.195230 0.575360 0.099540 Cl\n0.195230 0.424640 0.400460 Cl\n0.632355 0.834410 0.577097 Cl\n0.632355 0.165590 0.922903 Cl\n0.364924 0.028974 0.304948 Cl\n0.364924 0.971026 0.195052 Cl\n0.306541 0.651740 0.449562 Cl\n0.306541 0.348260 0.050438 Cl\n0.405939 0.623172 0.781077 Cl\n0.405939 0.376828 0.718923 Cl\n0.076558 0.125058 0.217979 O\n0.076558 0.874942 0.282021 O\n0.173746 0.983031 0.877400 O\n0.173746 0.016969 0.622600 O\n0.854945 0.500000 0.750000 O\n0.145055 0.500000 0.250000 O\n0.826254 0.983031 0.377400 O\n0.826254 0.016969 0.122600 O\n0.923442 0.125058 0.717979 O\n0.923442 0.874942 0.782021 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Ti",
"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Ti",
"density": 2.392882579204777,
"density_atomic": 0.04029547957620211,
"volume": 1489.0007671092487,
"volume_molar": 14.944953685466457,
"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -258.56633632,
"energy_per_atom": -4.309438938666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.04833632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.179000Z",
"spacegroup": 13
},
{
"id": "mp-1173102",
"created_at": "2022-09-04T14:40:18.775649Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n11.949683 0.000000 0.000000\n0.000000 12.503050 0.000000\n0.000000 6.079740 13.561956\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.115480 0.504949 0.628314 Ti\n0.115480 0.495051 0.871686 Ti\n0.884520 0.504949 0.128314 Ti\n0.884520 0.495051 0.371686 Ti\n0.175797 0.950730 0.086697 H\n0.175797 0.049270 0.413303 H\n0.824203 0.950730 0.586697 H\n0.824203 0.049270 0.913303 H\n0.060735 0.000000 0.750000 C\n0.939265 0.000000 0.250000 C\n0.645385 0.997157 0.619915 Se\n0.645385 0.002843 0.880085 Se\n0.660418 0.832121 0.811667 Se\n0.660418 0.167879 0.688333 Se\n0.339582 0.832121 0.311667 Se\n0.339582 0.167879 0.188333 Se\n0.354615 0.997157 0.119915 Se\n0.354615 0.002843 0.380085 Se\n0.584106 0.315321 0.721415 Cl\n0.584106 0.684679 0.778585 Cl\n0.766969 0.377685 0.115436 Cl\n0.766969 0.622315 0.384564 Cl\n0.608717 0.970570 0.193793 Cl\n0.608717 0.029430 0.306207 Cl\n0.392007 0.128906 0.953340 Cl\n0.392007 0.871094 0.546660 Cl\n0.839833 0.315575 0.471537 Cl\n0.839833 0.684425 0.028463 Cl\n0.762116 0.729312 0.637478 Cl\n0.762116 0.270688 0.862522 Cl\n0.938476 0.540329 0.880040 Cl\n0.938476 0.459671 0.619960 Cl\n0.896586 0.792752 0.547269 Cl\n0.896586 0.207248 0.952731 Cl\n0.103414 0.792752 0.047269 Cl\n0.103414 0.207248 0.452731 Cl\n0.061524 0.540329 0.380040 Cl\n0.061524 0.459671 0.119960 Cl\n0.237884 0.729312 0.137478 Cl\n0.237884 0.270688 0.362522 Cl\n0.160167 0.315575 0.971537 Cl\n0.160167 0.684425 0.528463 Cl\n0.607993 0.128906 0.453340 Cl\n0.607993 0.871094 0.046660 Cl\n0.391283 0.970570 0.693793 Cl\n0.391283 0.029430 0.806207 Cl\n0.233031 0.377685 0.615436 Cl\n0.233031 0.622315 0.884564 Cl\n0.415894 0.315321 0.221415 Cl\n0.415894 0.684679 0.278585 Cl\n0.060719 0.909801 0.742692 O\n0.060719 0.090199 0.757308 O\n0.203957 0.010757 0.108072 O\n0.203957 0.989243 0.391928 O\n0.869364 0.500000 0.250000 O\n0.130636 0.500000 0.750000 O\n0.796043 0.010757 0.608072 O\n0.796043 0.989243 0.891928 O\n0.939281 0.909801 0.242692 O\n0.939281 0.090199 0.257308 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Ti",
"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Ti",
"density": 1.7584159965967536,
"density_atomic": 0.029611238133080097,
"volume": 2026.257724528283,
"volume_molar": 20.337348721911038,
"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -273.10901969,
"energy_per_atom": -4.551816994833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.59101969,
"band_gap": 0.0058,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.540000Z",
"spacegroup": 13
},
{
"id": "mp-1200489",
"created_at": "2022-09-04T14:39:39.823950Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n8.899287 0.000000 0.000000\n0.000000 13.232400 0.000000\n0.000000 11.569406 14.004651\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.997564 0.389021 0.725004 Ti\n0.002436 0.610979 0.274996 Ti\n0.997564 0.610979 0.774996 Ti\n0.002436 0.389021 0.225004 Ti\n0.852307 0.918191 0.768144 H\n0.147693 0.081809 0.231856 H\n0.852307 0.081809 0.731856 H\n0.147693 0.918191 0.268144 H\n0.783731 0.000000 0.750000 C\n0.216269 0.000000 0.250000 C\n0.266525 0.249410 0.889499 Se\n0.733475 0.750590 0.110501 Se\n0.266525 0.750590 0.610501 Se\n0.733475 0.249410 0.389499 Se\n0.167691 0.331417 0.588271 Se\n0.832309 0.668583 0.411729 Se\n0.167691 0.668583 0.911729 Se\n0.832309 0.331417 0.088271 Se\n0.111711 0.564630 0.570469 Cl\n0.888289 0.435370 0.429531 Cl\n0.111711 0.435370 0.929531 Cl\n0.888289 0.564630 0.070469 Cl\n0.770906 0.411712 0.659934 Cl\n0.229094 0.588288 0.340066 Cl\n0.770906 0.588288 0.840066 Cl\n0.229094 0.411712 0.159934 Cl\n0.947596 0.194301 0.875163 Cl\n0.052404 0.805699 0.124837 Cl\n0.947596 0.805699 0.624837 Cl\n0.052404 0.194301 0.375163 Cl\n0.488307 0.323972 0.887685 Cl\n0.511693 0.676028 0.112315 Cl\n0.488307 0.676028 0.612315 Cl\n0.511693 0.323972 0.387685 Cl\n0.350177 0.081366 0.902246 Cl\n0.649823 0.918634 0.097754 Cl\n0.350177 0.918634 0.597754 Cl\n0.649823 0.081366 0.402246 Cl\n0.406926 0.327974 0.621777 Cl\n0.593074 0.672026 0.378223 Cl\n0.406926 0.672026 0.878223 Cl\n0.593074 0.327974 0.121777 Cl\n0.170679 0.151391 0.603853 Cl\n0.829321 0.848609 0.396147 Cl\n0.170679 0.848609 0.896147 Cl\n0.829321 0.151391 0.103853 Cl\n0.671527 0.056304 0.649401 Cl\n0.328473 0.943696 0.350599 Cl\n0.671527 0.943696 0.850599 Cl\n0.328473 0.056304 0.149401 Cl\n0.966453 0.500000 0.750000 O\n0.033547 0.500000 0.250000 O\n0.222553 0.362051 0.773531 O\n0.777447 0.637949 0.226469 O\n0.222553 0.637949 0.726469 O\n0.777447 0.362051 0.273531 O\n0.074887 0.271003 0.689091 O\n0.925113 0.728997 0.310909 O\n0.074887 0.728997 0.810909 O\n0.925113 0.271003 0.189091 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Ti",
"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Ti",
"density": 2.1604796768835124,
"density_atomic": 0.03638187909896983,
"volume": 1649.1726509447647,
"volume_molar": 16.552583069219533,
"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -279.00748672,
"energy_per_atom": -4.650124778666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.48948672000003,
"band_gap": 2.4765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.586000Z",
"spacegroup": 13
},
{
"id": "mp-709069",
"created_at": "2022-09-04T14:41:37.299620Z",
"structure_string": "Ti8 P16 H36 C8 N4 O64\n1.0\n6.453162 0.000000 0.000000\n0.000000 10.913975 0.000000\n0.000000 5.784276 20.231174\nTi P H C N O\n8 16 36 8 4 64\ndirect\n0.537541 0.306737 0.300656 Ti\n0.962459 0.306737 0.800656 Ti\n0.462459 0.693263 0.699344 Ti\n0.037541 0.693263 0.199344 Ti\n0.039854 0.293521 0.106921 Ti\n0.460146 0.293521 0.606921 Ti\n0.960146 0.706479 0.893079 Ti\n0.539854 0.706479 0.393079 Ti\n0.684423 0.005125 0.327978 P\n0.815577 0.005125 0.827978 P\n0.315577 0.994875 0.672022 P\n0.184423 0.994875 0.172022 P\n0.037516 0.360183 0.256258 P\n0.462484 0.360183 0.756258 P\n0.962484 0.639817 0.743742 P\n0.537516 0.639817 0.243742 P\n0.546484 0.336013 0.134667 P\n0.953516 0.336013 0.634667 P\n0.453516 0.663987 0.865333 P\n0.046484 0.663987 0.365333 P\n0.074522 0.625061 0.053514 P\n0.425478 0.625061 0.553514 P\n0.925478 0.374939 0.946486 P\n0.574522 0.374939 0.446486 P\n0.748847 0.933003 0.241178 H\n0.751153 0.933003 0.741178 H\n0.251153 0.066997 0.758822 H\n0.248847 0.066997 0.258822 H\n0.704450 0.519238 0.128390 H\n0.795550 0.519238 0.628390 H\n0.295550 0.480762 0.871610 H\n0.204450 0.480762 0.371610 H\n0.412776 0.581946 0.067647 H\n0.087224 0.581946 0.567647 H\n0.587224 0.418054 0.932353 H\n0.912776 0.418054 0.432353 H\n0.967163 0.925074 0.426444 H\n0.532837 0.925074 0.926444 H\n0.032837 0.074926 0.573556 H\n0.467163 0.074926 0.073556 H\n0.093319 0.800905 0.481174 H\n0.406681 0.800905 0.981174 H\n0.906681 0.199095 0.518826 H\n0.593319 0.199095 0.018826 H\n0.310277 0.985902 0.434983 H\n0.189723 0.985902 0.934983 H\n0.689723 0.014098 0.565017 H\n0.810277 0.014098 0.065017 H\n0.291395 0.943602 0.523405 H\n0.208605 0.943602 0.023405 H\n0.708605 0.056398 0.476595 H\n0.791395 0.056398 0.976595 H\n0.958208 0.847920 0.576300 H\n0.541792 0.847920 0.076300 H\n0.041792 0.152080 0.423700 H\n0.458208 0.152080 0.923700 H\n0.757014 0.821081 0.523824 H\n0.742986 0.821081 0.023824 H\n0.242986 0.178919 0.476176 H\n0.257014 0.178919 0.976176 H\n0.207361 0.982030 0.476876 C\n0.292639 0.982030 0.976876 C\n0.792639 0.017970 0.523124 C\n0.707361 0.017970 0.023124 C\n0.880669 0.886423 0.528533 C\n0.619331 0.886423 0.028533 C\n0.119331 0.113577 0.471467 C\n0.380669 0.113577 0.971467 C\n0.035198 0.891962 0.474857 N\n0.464802 0.891962 0.974857 N\n0.964802 0.108038 0.525143 N\n0.535198 0.108038 0.025143 N\n0.229096 0.313133 0.300185 O\n0.270904 0.313133 0.800185 O\n0.770904 0.686867 0.699815 O\n0.729096 0.686867 0.199815 O\n0.525678 0.305319 0.393728 O\n0.974322 0.305319 0.893728 O\n0.474322 0.694681 0.606272 O\n0.025678 0.694681 0.106272 O\n0.840528 0.314509 0.297882 O\n0.659472 0.314509 0.797882 O\n0.159472 0.685491 0.702118 O\n0.340528 0.685491 0.202118 O\n0.530000 0.293062 0.209467 O\n0.970000 0.293062 0.709467 O\n0.470000 0.706938 0.790533 O\n0.030000 0.706938 0.290533 O\n0.536290 0.493408 0.270490 O\n0.963710 0.493408 0.770490 O\n0.463710 0.506592 0.729510 O\n0.036290 0.506592 0.229510 O\n0.543860 0.120704 0.327657 O\n0.956140 0.120704 0.827657 O\n0.456140 0.879296 0.672343 O\n0.043860 0.879296 0.172343 O\n0.042182 0.301149 0.196863 O\n0.457818 0.301149 0.696863 O\n0.957818 0.698851 0.803137 O\n0.542182 0.698851 0.303137 O\n0.349029 0.314175 0.099613 O\n0.150971 0.314175 0.599613 O\n0.650971 0.685825 0.900387 O\n0.849029 0.685825 0.400387 O\n0.034502 0.302741 0.010748 O\n0.465498 0.302741 0.510748 O\n0.965498 0.697259 0.989252 O\n0.534502 0.697259 0.489252 O\n0.734473 0.278402 0.108970 O\n0.765527 0.278402 0.608970 O\n0.265527 0.721598 0.891030 O\n0.234473 0.721598 0.391030 O\n0.065087 0.115933 0.129595 O\n0.434913 0.115933 0.629595 O\n0.934913 0.884067 0.870405 O\n0.565087 0.884067 0.370405 O\n0.011452 0.485159 0.078886 O\n0.488548 0.485159 0.578886 O\n0.988548 0.514841 0.921114 O\n0.511452 0.514841 0.421114 O\n0.674682 0.001352 0.253255 O\n0.825318 0.001352 0.753255 O\n0.325318 0.998648 0.746745 O\n0.174682 0.998648 0.246745 O\n0.896997 0.009259 0.356294 O\n0.603003 0.009259 0.856294 O\n0.103003 0.990741 0.643706 O\n0.396997 0.990741 0.143706 O\n0.574342 0.489650 0.113267 O\n0.925658 0.489650 0.613267 O\n0.425658 0.510350 0.886733 O\n0.074342 0.510350 0.386733 O\n0.313829 0.639453 0.036167 O\n0.186171 0.639453 0.536167 O\n0.686171 0.360547 0.963833 O\n0.813829 0.360547 0.463833 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Ti",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Ti",
"density": 2.436692766411704,
"density_atomic": 0.09544700397261786,
"volume": 1424.874478396578,
"volume_molar": 6.309407848702774,
"formula_full": "Ti8 P16 H36 C8 N4 O64",
"formula_reduced": "Ti2P4H9C2NO16",
"formula_anonymous": "AB2C2D4E9F16",
"energy": -970.73718657,
"energy_per_atom": -7.137773430661764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -925.32518657,
"band_gap": 2.4609,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.018407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.395000Z",
"spacegroup": 14
},
{
"id": "mp-1193369",
"created_at": "2022-09-04T14:46:10.785118Z",
"structure_string": "Ti2 Pb4 Se4 Cl2 O14 F2\n1.0\n0.000000 -5.456952 0.000000\n-7.893144 0.000000 3.091013\n0.041979 0.000000 -10.950525\nTi Pb Se Cl O F\n2 4 4 2 14 2\ndirect\n0.020816 0.650872 0.042803 Ti\n0.520816 0.349128 0.957197 Ti\n0.563234 0.832835 0.810000 Pb\n0.063234 0.167165 0.190000 Pb\n0.519545 0.291910 0.503719 Pb\n0.019545 0.708090 0.496281 Pb\n0.023267 0.126284 0.809041 Se\n0.523267 0.873716 0.190959 Se\n0.015098 0.508936 0.721592 Se\n0.515098 0.491064 0.278408 Se\n0.498609 0.874686 0.549688 Cl\n0.998609 0.125314 0.450312 Cl\n0.796818 0.167662 0.931243 O\n0.296818 0.832338 0.068757 O\n0.289287 0.121725 0.895685 O\n0.789287 0.878275 0.104315 O\n0.969073 0.912318 0.733249 O\n0.469073 0.087682 0.266751 O\n0.788923 0.559376 0.629839 O\n0.288923 0.440624 0.370161 O\n0.266835 0.579321 0.662543 O\n0.766835 0.420679 0.337457 O\n0.953175 0.676266 0.870873 O\n0.453175 0.323734 0.129127 O\n0.224292 0.473172 0.968083 O\n0.724292 0.526828 0.031917 O\n0.068179 0.678431 0.222443 F\n0.568179 0.321569 0.777557 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Ti",
"Pb",
"Se",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-Pb-Se-Ti",
"density": 5.547142021013283,
"density_atomic": 0.059453222245696546,
"volume": 470.9584937934419,
"volume_molar": 10.12920836336319,
"formula_full": "Ti2 Pb4 Se4 Cl2 O14 F2",
"formula_reduced": "TiPb2Se2ClO7F",
"formula_anonymous": "ABCD2E2F7",
"energy": -177.46045054,
"energy_per_atom": -6.337873233571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.69045054,
"band_gap": 2.4534,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.587000Z",
"spacegroup": 4
}
]
}