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=-density&page=11530",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=11528",
"results": [
{
"id": "mp-1198259",
"created_at": "2022-09-04T14:42:00.942688Z",
"structure_string": "Si4 P8 H72 C24 Br16\n1.0\n8.814413 0.000000 0.000000\n0.000000 14.179272 0.000000\n0.000000 6.106677 13.997207\nSi P H C Br\n4 8 72 24 16\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.794413 0.052547 0.076709 P\n0.294413 0.447453 0.923291 P\n0.205587 0.947453 0.923291 P\n0.705587 0.552547 0.076709 P\n0.705269 0.384393 0.582528 P\n0.205269 0.115607 0.417472 P\n0.294731 0.615607 0.417472 P\n0.794731 0.884393 0.582528 P\n0.593897 0.976956 0.190064 H\n0.093897 0.523044 0.809936 H\n0.406103 0.023044 0.809936 H\n0.906103 0.476956 0.190064 H\n0.663766 0.889511 0.140653 H\n0.163766 0.610489 0.859347 H\n0.336234 0.110489 0.859347 H\n0.836234 0.389511 0.140653 H\n0.770482 0.910549 0.230901 H\n0.270482 0.589451 0.769099 H\n0.229518 0.089451 0.769099 H\n0.729518 0.410549 0.230901 H\n0.923532 0.098636 0.193087 H\n0.423532 0.401364 0.806913 H\n0.076468 0.901364 0.806913 H\n0.576468 0.598636 0.193087 H\n0.899392 0.206818 0.080352 H\n0.399392 0.293182 0.919648 H\n0.100608 0.793182 0.919648 H\n0.600608 0.706818 0.080352 H\n0.742444 0.161262 0.160688 H\n0.242444 0.338738 0.839312 H\n0.257556 0.838738 0.839312 H\n0.757556 0.661262 0.160688 H\n0.551915 0.134901 0.035453 H\n0.051915 0.365099 0.964547 H\n0.448085 0.865099 0.964547 H\n0.948085 0.634901 0.035453 H\n0.690753 0.196711 0.944431 H\n0.190753 0.303289 0.055569 H\n0.309247 0.803289 0.055569 H\n0.809247 0.696711 0.944431 H\n0.608016 0.077356 0.954290 H\n0.108016 0.422644 0.045710 H\n0.391984 0.922644 0.045710 H\n0.891984 0.577356 0.954290 H\n0.579055 0.261011 0.720797 H\n0.079055 0.238989 0.279203 H\n0.420945 0.738989 0.279203 H\n0.920945 0.761011 0.720797 H\n0.585504 0.220013 0.624283 H\n0.085504 0.279987 0.375717 H\n0.414496 0.779987 0.375717 H\n0.914496 0.720013 0.624283 H\n0.752261 0.209698 0.695428 H\n0.252261 0.290302 0.304572 H\n0.247739 0.790302 0.304572 H\n0.747739 0.709698 0.695428 H\n0.926483 0.385467 0.674055 H\n0.426483 0.114533 0.325945 H\n0.073517 0.614533 0.325945 H\n0.573517 0.885467 0.674055 H\n0.848623 0.512699 0.612842 H\n0.348623 0.987301 0.387158 H\n0.151377 0.487301 0.387158 H\n0.651377 0.012699 0.612842 H\n0.760365 0.424367 0.719333 H\n0.260365 0.075633 0.280667 H\n0.239635 0.575633 0.280667 H\n0.739635 0.924367 0.719333 H\n0.790058 0.307650 0.475441 H\n0.290058 0.192350 0.524559 H\n0.209942 0.692350 0.524559 H\n0.709942 0.807650 0.475441 H\n0.860657 0.436111 0.441737 H\n0.360657 0.063889 0.558263 H\n0.139343 0.563889 0.558263 H\n0.639343 0.936111 0.441737 H\n0.943156 0.330725 0.541328 H\n0.443156 0.169275 0.458672 H\n0.056844 0.669275 0.458672 H\n0.556844 0.830725 0.541328 H\n0.695778 0.946525 0.168885 C\n0.195778 0.553475 0.831115 C\n0.304222 0.053475 0.831115 C\n0.804222 0.446525 0.168885 C\n0.845646 0.138151 0.133820 C\n0.345646 0.361849 0.866180 C\n0.154354 0.861849 0.866180 C\n0.654354 0.638151 0.133820 C\n0.645814 0.122248 0.993862 C\n0.145814 0.377752 0.006138 C\n0.354186 0.877752 0.006138 C\n0.854186 0.622248 0.993862 C\n0.650134 0.255734 0.664091 C\n0.150134 0.244266 0.335909 C\n0.349866 0.744266 0.335909 C\n0.849866 0.755734 0.664091 C\n0.821777 0.431596 0.654599 C\n0.321777 0.068404 0.345401 C\n0.178223 0.568404 0.345401 C\n0.678223 0.931596 0.654599 C\n0.838186 0.362722 0.501688 C\n0.338186 0.137278 0.498312 C\n0.161814 0.637278 0.498312 C\n0.661814 0.862722 0.501688 C\n0.189552 0.063099 0.079503 Br\n0.689552 0.436901 0.920497 Br\n0.810448 0.936901 0.920497 Br\n0.310448 0.563099 0.079503 Br\n0.988363 0.170410 0.869696 Br\n0.488363 0.329590 0.130304 Br\n0.011637 0.829590 0.130304 Br\n0.511637 0.670410 0.869696 Br\n0.692136 0.623558 0.407604 Br\n0.192136 0.876442 0.592396 Br\n0.307864 0.376442 0.592396 Br\n0.807864 0.123558 0.407604 Br\n0.498353 0.424094 0.382508 Br\n0.998353 0.075906 0.617492 Br\n0.501647 0.575906 0.617492 Br\n0.001647 0.924094 0.382508 Br\n",
"nsites": 124,
"nelements": 5,
"elements": [
"Si",
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-H-P-Si",
"density": 1.8978654030681643,
"density_atomic": 0.07088151161098256,
"volume": 1749.3983576499675,
"volume_molar": 8.496067060549136,
"formula_full": "Si4 P8 H72 C24 Br16",
"formula_reduced": "SiP2H18(C3Br2)2",
"formula_anonymous": "AB2C4D6E18",
"energy": -603.06705914,
"energy_per_atom": -4.863444025322581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -594.52305914,
"band_gap": 2.746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.220000Z",
"spacegroup": 14
},
{
"id": "mp-1049346",
"created_at": "2022-09-04T14:40:16.915082Z",
"structure_string": "Ti4 H8 N8 O4 F16\n1.0\n6.209194 0.000494 0.511546\n0.001230 8.199900 0.000681\n0.919482 0.000287 11.753683\nTi H N O F\n4 8 8 4 16\ndirect\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.405543 0.353147 0.262895 H\n0.593767 0.853239 0.737201 H\n0.594457 0.646853 0.737105 H\n0.406233 0.146761 0.262799 H\n0.542508 0.250341 0.149654 H\n0.457492 0.749659 0.850346 H\n0.266052 0.249853 0.176424 H\n0.733948 0.750147 0.823576 H\n0.405659 0.249992 0.212942 N\n0.594341 0.750008 0.787058 N\n0.832495 0.249951 0.394032 N\n0.167505 0.750049 0.605968 N\n0.330853 0.249995 0.899859 N\n0.669146 0.750005 0.100141 N\n0.934659 0.250065 0.663248 N\n0.065341 0.749935 0.336752 N\n0.140850 0.250014 0.949262 O\n0.859150 0.749985 0.050738 O\n0.660448 0.249979 0.460513 O\n0.339552 0.750021 0.539487 O\n0.250446 0.421261 0.457104 F\n0.749678 0.921148 0.542787 F\n0.749554 0.578739 0.542896 F\n0.250322 0.078852 0.457213 F\n0.735502 0.413152 0.060441 F\n0.264356 0.913206 0.939605 F\n0.264498 0.586848 0.939559 F\n0.735644 0.086794 0.060395 F\n0.903113 0.529712 0.861917 F\n0.096998 0.029765 0.138169 F\n0.096887 0.470288 0.138083 F\n0.903002 0.970235 0.861831 F\n0.403313 0.045090 0.652155 F\n0.596886 0.545193 0.347896 F\n0.596687 0.954910 0.347845 F\n0.403114 0.454807 0.652104 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ti",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-Ti",
"density": 1.8978653806958217,
"density_atomic": 0.06727447199092065,
"volume": 594.57917418361,
"volume_molar": 8.951598699745643,
"formula_full": "Ti4 H8 N8 O4 F16",
"formula_reduced": "TiH2N2OF4",
"formula_anonymous": "ABC2D2E4",
"energy": -237.93094061,
"energy_per_atom": -5.9482735152499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.79094061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9905461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.426000Z",
"spacegroup": 11
},
{
"id": "mp-1200842",
"created_at": "2022-09-04T14:43:55.154573Z",
"structure_string": "Cd2 H16 C4 S4 N8 Cl4\n1.0\n13.217793 0.000000 0.000000\n0.000000 6.137029 0.000000\n0.000000 0.000000 7.239191\nCd H C S N Cl\n2 16 4 4 8 4\ndirect\n0.500000 0.279156 0.490633 Cd\n0.000000 0.720844 0.990633 Cd\n0.089878 0.386116 0.566903 H\n0.910122 0.386116 0.566903 H\n0.410122 0.613884 0.066903 H\n0.589878 0.613884 0.066903 H\n0.126289 0.111247 0.575059 H\n0.873711 0.111247 0.575059 H\n0.373711 0.888753 0.075059 H\n0.626289 0.888753 0.075059 H\n0.206658 0.652070 0.553211 H\n0.793342 0.652070 0.553211 H\n0.293342 0.347930 0.053211 H\n0.706658 0.347930 0.053211 H\n0.336728 0.600100 0.575947 H\n0.663272 0.600100 0.575947 H\n0.163272 0.399900 0.075947 H\n0.836728 0.399900 0.075947 H\n0.242866 0.330658 0.575501 C\n0.757134 0.330658 0.575501 C\n0.257134 0.669342 0.075501 C\n0.742866 0.669342 0.075501 C\n0.331947 0.128215 0.603695 S\n0.668053 0.128215 0.603695 S\n0.168053 0.871785 0.103695 S\n0.831947 0.871785 0.103695 S\n0.145444 0.270769 0.566649 N\n0.854556 0.270769 0.566649 N\n0.354556 0.729231 0.066649 N\n0.645444 0.729231 0.066649 N\n0.264091 0.542381 0.564827 N\n0.735909 0.542381 0.564827 N\n0.235909 0.457619 0.064827 N\n0.764091 0.457619 0.064827 N\n0.500000 0.257985 0.132886 Cl\n0.000000 0.742015 0.632886 Cl\n0.500000 0.682756 0.572316 Cl\n0.000000 0.317244 0.072316 Cl\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Cd",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N-S",
"density": 1.8977564021611983,
"density_atomic": 0.06471075093299676,
"volume": 587.2285432036821,
"volume_molar": 9.306244593321882,
"formula_full": "Cd2 H16 C4 S4 N8 Cl4",
"formula_reduced": "CdH8C2S2(N2Cl)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -205.59767872,
"energy_per_atom": -5.410465229473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.24167872,
"band_gap": 3.8023,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0656002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.490000Z",
"spacegroup": 31
},
{
"id": "mp-36111",
"created_at": "2022-09-04T14:47:41.360674Z",
"structure_string": "Li1 Mg1 P1\n1.0\n0.000000 3.008190 3.008190\n3.008190 0.000000 3.008190\n3.008190 3.008190 0.000000\nLi Mg P\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 P\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"Mg",
"P"
],
"chemical_system": "Li-Mg-P",
"density": 1.8977179158840678,
"density_atomic": 0.055103028598102385,
"volume": 54.443468468506516,
"volume_molar": 10.928874352665595,
"formula_full": "Li1 Mg1 P1",
"formula_reduced": "LiMgP",
"formula_anonymous": "ABC",
"energy": -11.20875866,
"energy_per_atom": -3.736252886666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.20875866,
"band_gap": 1.5391000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.706000Z",
"spacegroup": 216
},
{
"id": "mp-1215048",
"created_at": "2022-09-04T14:44:19.893257Z",
"structure_string": "Al4 H40 C12 N24 O4 F20\n1.0\n7.724515 0.000000 -1.879288\n0.000000 8.781172 0.000000\n0.345867 0.000000 13.751974\nAl H C N O F\n4 40 12 24 4 20\ndirect\n0.209368 0.221250 0.302510 Al\n0.790632 0.778750 0.697490 Al\n0.790632 0.721250 0.197490 Al\n0.209368 0.278750 0.802510 Al\n0.196723 0.074570 0.102757 H\n0.803277 0.925430 0.897243 H\n0.803277 0.574570 0.397243 H\n0.196723 0.425430 0.602757 H\n0.571803 0.384879 0.210175 H\n0.428197 0.615121 0.789825 H\n0.428197 0.884879 0.289825 H\n0.571803 0.115121 0.710175 H\n0.061848 0.828094 0.146248 H\n0.938152 0.171906 0.853752 H\n0.938152 0.328094 0.353752 H\n0.061848 0.671906 0.646248 H\n0.132873 0.533028 0.127987 H\n0.867127 0.466972 0.872013 H\n0.867127 0.033028 0.372013 H\n0.132873 0.966972 0.627987 H\n0.660647 0.015044 0.119452 H\n0.339353 0.984956 0.880548 H\n0.339353 0.515044 0.380548 H\n0.660647 0.484956 0.619452 H\n0.261789 0.139858 0.997758 H\n0.738211 0.860142 0.002242 H\n0.738211 0.639858 0.502242 H\n0.261789 0.360142 0.497758 H\n0.532437 0.188177 0.221777 H\n0.467563 0.811823 0.778223 H\n0.467563 0.688177 0.278223 H\n0.532437 0.311823 0.721777 H\n0.003678 0.555028 0.726599 H\n0.996322 0.444972 0.273401 H\n0.996322 0.055028 0.773401 H\n0.003678 0.944972 0.226599 H\n0.680478 0.482658 0.081440 H\n0.319522 0.517342 0.918560 H\n0.319522 0.982658 0.418560 H\n0.680478 0.017342 0.581440 H\n0.212658 0.418895 0.042211 H\n0.787342 0.581105 0.957789 H\n0.787342 0.918895 0.457789 H\n0.212658 0.081105 0.542211 H\n0.240794 0.647300 0.027668 C\n0.759206 0.352700 0.972332 C\n0.759206 0.147300 0.472332 C\n0.240794 0.852700 0.527668 C\n0.260614 0.593681 0.511248 C\n0.739386 0.406319 0.488752 C\n0.739386 0.093681 0.988752 C\n0.260614 0.906319 0.011248 C\n0.647757 0.252905 0.107084 C\n0.352243 0.747095 0.892916 C\n0.352243 0.752905 0.392916 C\n0.647757 0.247095 0.607084 C\n0.688594 0.373378 0.054858 N\n0.311406 0.626622 0.945142 N\n0.311406 0.873378 0.445142 N\n0.688594 0.126622 0.554858 N\n0.217557 0.786890 0.061885 N\n0.782443 0.213110 0.938115 N\n0.782443 0.286890 0.438115 N\n0.217557 0.713110 0.561885 N\n0.674434 0.112167 0.073728 N\n0.325566 0.887833 0.926272 N\n0.325566 0.612167 0.426272 N\n0.674434 0.387833 0.573728 N\n0.243049 0.047025 0.040641 N\n0.756951 0.952975 0.959359 N\n0.756951 0.547025 0.459359 N\n0.243049 0.452975 0.540641 N\n0.584342 0.274641 0.186965 N\n0.415658 0.725359 0.813035 N\n0.415658 0.774641 0.313035 N\n0.584342 0.225359 0.686965 N\n0.198610 0.524077 0.071709 N\n0.801390 0.475923 0.928291 N\n0.801390 0.024077 0.428291 N\n0.198610 0.975923 0.571709 N\n0.036206 0.364920 0.326126 O\n0.963794 0.635080 0.673874 O\n0.963794 0.864920 0.173874 O\n0.036206 0.135080 0.826126 O\n0.379761 0.086836 0.289866 F\n0.620239 0.913164 0.710134 F\n0.620239 0.586836 0.210134 F\n0.379761 0.413164 0.789866 F\n0.354768 0.385734 0.314112 F\n0.645232 0.614266 0.685888 F\n0.645232 0.885734 0.185888 F\n0.354768 0.114266 0.814112 F\n0.143623 0.240098 0.170949 F\n0.856377 0.759902 0.829051 F\n0.856377 0.740098 0.329051 F\n0.143623 0.259902 0.670949 F\n0.276825 0.193635 0.439871 F\n0.723175 0.806365 0.560129 F\n0.723175 0.693635 0.060129 F\n0.276825 0.306365 0.939871 F\n0.051708 0.067228 0.305315 F\n0.948292 0.932772 0.694685 F\n0.948292 0.567228 0.194685 F\n0.051708 0.432772 0.805315 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Al",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O",
"density": 1.8976137897630734,
"density_atomic": 0.11081417769945932,
"volume": 938.5080696267931,
"volume_molar": 5.434449711238874,
"formula_full": "Al4 H40 C12 N24 O4 F20",
"formula_reduced": "AlH10C3N6OF5",
"formula_anonymous": "ABC3D5E6F10",
"energy": -651.13047051,
"energy_per_atom": -6.26086990875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -630.47847051,
"band_gap": 4.4482,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.130000Z",
"spacegroup": 14
},
{
"id": "mp-726682",
"created_at": "2022-09-04T14:45:42.052999Z",
"structure_string": "Te2 C8 S8 N16 Cl4 O4\n1.0\n13.903142 0.000000 0.000000\n0.000000 6.820780 0.000000\n0.000000 1.911301 9.576127\nTe C S N Cl O\n2 8 8 16 4 4\ndirect\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.698776 0.929561 0.579518 C\n0.198776 0.070439 0.920482 C\n0.301224 0.070439 0.420482 C\n0.801224 0.929561 0.079518 C\n0.540929 0.821000 0.843477 C\n0.040929 0.179000 0.656523 C\n0.459071 0.179000 0.156523 C\n0.959071 0.821000 0.343477 C\n0.691293 0.210661 0.515413 S\n0.191293 0.789339 0.984587 S\n0.308707 0.789339 0.484587 S\n0.808707 0.210661 0.015413 S\n0.551050 0.184887 0.699908 S\n0.051050 0.815113 0.800092 S\n0.448950 0.815113 0.300092 S\n0.948950 0.184887 0.199908 S\n0.627298 0.838988 0.530746 N\n0.127298 0.161012 0.969254 N\n0.372702 0.161012 0.469254 N\n0.872702 0.838988 0.030746 N\n0.779076 0.890414 0.649967 N\n0.279076 0.109586 0.850033 N\n0.220924 0.109586 0.350033 N\n0.720924 0.890414 0.149967 N\n0.551773 0.013331 0.834359 N\n0.051773 0.986669 0.665641 N\n0.448227 0.986669 0.165641 N\n0.948227 0.013331 0.334359 N\n0.529606 0.646758 0.855817 N\n0.029606 0.353242 0.644183 N\n0.470394 0.353242 0.144183 N\n0.970394 0.646758 0.355817 N\n0.796051 0.652357 0.736497 Cl\n0.296051 0.347643 0.763503 Cl\n0.203949 0.347643 0.263503 Cl\n0.703949 0.652357 0.236497 Cl\n0.724435 0.318871 0.055147 O\n0.224435 0.681129 0.444853 O\n0.275565 0.681129 0.944853 O\n0.775565 0.318871 0.555147 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Te",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-S-Te",
"density": 1.8975507128701694,
"density_atomic": 0.04625006984872301,
"volume": 908.1067366465749,
"volume_molar": 13.02082522188077,
"formula_full": "Te2 C8 S8 N16 Cl4 O4",
"formula_reduced": "TeC4S4N8(ClO)2",
"formula_anonymous": "AB2C2D4E4F8",
"energy": -261.72049695,
"energy_per_atom": -6.231440403571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.74049695,
"band_gap": 0.2991,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.418000Z",
"spacegroup": 14
},
{
"id": "mp-1189177",
"created_at": "2022-09-04T14:43:46.556429Z",
"structure_string": "P8 S12\n1.0\n10.937972 0.000000 0.000000\n0.000000 6.921291 0.000000\n0.000000 0.091417 7.312131\nP S\n8 12\ndirect\n0.114395 0.750305 0.265791 P\n0.614395 0.249695 0.734209 P\n0.885605 0.249695 0.734209 P\n0.385605 0.750305 0.265791 P\n0.250000 0.788876 0.500791 P\n0.750000 0.211124 0.499209 P\n0.250000 0.332888 0.382720 P\n0.750000 0.667112 0.617280 P\n0.540113 0.885916 0.249105 S\n0.040113 0.114084 0.750895 S\n0.459887 0.114084 0.750895 S\n0.959887 0.885916 0.249105 S\n0.093844 0.444525 0.244991 S\n0.593844 0.555475 0.755009 S\n0.906156 0.555475 0.755009 S\n0.406156 0.444525 0.244991 S\n0.250000 0.845380 0.072870 S\n0.750000 0.154620 0.927130 S\n0.250000 0.518455 0.621479 S\n0.750000 0.481545 0.378521 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"P",
"S"
],
"chemical_system": "P-S",
"density": 1.897535348380931,
"density_atomic": 0.036129513681514944,
"volume": 553.56405226768,
"volume_molar": 16.668203212159835,
"formula_full": "P8 S12",
"formula_reduced": "P2S3",
"formula_anonymous": "A2B3",
"energy": -102.01670986,
"energy_per_atom": -5.100835493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.98070986,
"band_gap": 2.2929,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016276,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.018000Z",
"spacegroup": 11
},
{
"id": "mp-1214981",
"created_at": "2022-09-04T14:47:06.942165Z",
"structure_string": "Al4 P8 C4 N12 O40\n1.0\n7.047013 0.000000 0.000000\n0.000000 7.280953 0.000000\n0.000000 0.000000 20.669209\nAl P C N O\n4 8 4 12 40\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.375286 0.140559 0.585513 P\n0.624714 0.859441 0.414487 P\n0.875286 0.359441 0.414487 P\n0.624714 0.859441 0.085513 P\n0.124714 0.640559 0.585513 P\n0.375286 0.140559 0.914487 P\n0.124714 0.640559 0.914487 P\n0.875286 0.359441 0.085513 P\n0.219801 0.032843 0.250000 C\n0.780199 0.967157 0.750000 C\n0.719801 0.467157 0.750000 C\n0.280199 0.532843 0.250000 C\n0.126029 0.044988 0.193033 N\n0.873971 0.955012 0.806967 N\n0.626029 0.455012 0.806967 N\n0.873971 0.955012 0.693033 N\n0.373971 0.544988 0.193033 N\n0.126029 0.044988 0.306967 N\n0.373971 0.544988 0.306967 N\n0.626029 0.455012 0.693033 N\n0.410264 0.007197 0.250000 N\n0.589736 0.992803 0.750000 N\n0.910264 0.492803 0.750000 N\n0.089736 0.507197 0.250000 N\n0.287928 0.216796 0.648511 O\n0.712072 0.783204 0.351489 O\n0.787928 0.283204 0.351489 O\n0.712072 0.783204 0.148511 O\n0.212072 0.716796 0.648511 O\n0.287928 0.216796 0.851489 O\n0.212072 0.716796 0.851489 O\n0.787928 0.283204 0.148511 O\n0.222007 0.075830 0.538006 O\n0.777993 0.924170 0.461994 O\n0.722007 0.424170 0.461994 O\n0.777993 0.924170 0.038006 O\n0.277993 0.575830 0.538006 O\n0.222007 0.075830 0.961994 O\n0.277993 0.575830 0.961994 O\n0.722007 0.424170 0.038006 O\n0.000049 0.216591 0.050282 O\n0.999951 0.783409 0.949718 O\n0.500049 0.283409 0.949718 O\n0.999951 0.783409 0.550282 O\n0.499951 0.716591 0.050282 O\n0.000049 0.216591 0.449718 O\n0.499951 0.716591 0.449718 O\n0.500049 0.283409 0.550282 O\n0.504244 0.022415 0.110337 O\n0.495756 0.977585 0.889663 O\n0.004244 0.477585 0.889663 O\n0.495756 0.977585 0.610337 O\n0.995756 0.522415 0.110337 O\n0.504244 0.022415 0.389663 O\n0.995756 0.522415 0.389663 O\n0.004244 0.477585 0.610337 O\n0.368595 0.373607 0.067864 O\n0.631405 0.626393 0.932136 O\n0.868595 0.126393 0.932136 O\n0.631405 0.626393 0.567864 O\n0.131405 0.873607 0.067864 O\n0.368595 0.373607 0.432136 O\n0.131405 0.873607 0.432136 O\n0.868595 0.126393 0.567864 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Al",
"P",
"C",
"N",
"O"
],
"chemical_system": "Al-C-N-O-P",
"density": 1.8974416345454501,
"density_atomic": 0.06411974045189871,
"volume": 1060.5158336692298,
"volume_molar": 9.392022983183603,
"formula_full": "Al4 P8 C4 N12 O40",
"formula_reduced": "AlP2CN3O10",
"formula_anonymous": "ABC2D3E10",
"energy": -440.69225301,
"energy_per_atom": -6.480768426617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.21225301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.4551237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.156000Z",
"spacegroup": 62
},
{
"id": "mp-720825",
"created_at": "2022-09-04T14:45:19.153860Z",
"structure_string": "Na6 P6 H24 O30\n1.0\n-7.878557 0.000000 0.000000\n-0.218416 -9.591830 0.000000\n3.026111 4.192817 9.588354\nNa P H O\n6 6 24 30\ndirect\n0.623599 0.908586 0.074482 Na\n0.376401 0.091414 0.925518 Na\n0.653755 0.254843 0.797800 Na\n0.346245 0.745157 0.202200 Na\n0.645827 0.069090 0.429438 Na\n0.354173 0.930910 0.570562 Na\n0.735690 0.888000 0.791601 P\n0.264310 0.112000 0.208399 P\n0.704812 0.747594 0.494352 P\n0.295188 0.252406 0.505648 P\n0.966247 0.008212 0.680843 P\n0.033753 0.991788 0.319157 P\n0.731932 0.409405 0.448232 H\n0.268068 0.590595 0.551768 H\n0.878666 0.301432 0.461499 H\n0.121334 0.698568 0.538501 H\n0.680890 0.602259 0.815698 H\n0.319110 0.397741 0.184302 H\n0.504378 0.493062 0.731608 H\n0.495622 0.506938 0.268392 H\n0.699831 0.648668 0.134754 H\n0.300169 0.351332 0.865246 H\n0.568939 0.600535 0.985296 H\n0.431061 0.399465 0.014704 H\n0.919583 0.406057 0.088655 H\n0.080417 0.593943 0.911345 H\n0.996800 0.248049 0.031831 H\n0.003200 0.751951 0.968169 H\n0.688627 0.222548 0.214122 H\n0.311373 0.777452 0.785878 H\n0.742629 0.213412 0.082277 H\n0.257371 0.786588 0.917723 H\n0.864333 0.583864 0.295213 H\n0.135667 0.416136 0.704787 H\n0.000524 0.680110 0.268027 H\n0.999476 0.319890 0.731973 H\n0.691963 0.744672 0.639252 O\n0.308037 0.255328 0.360748 O\n0.897500 0.844507 0.545264 O\n0.102500 0.155493 0.454736 O\n0.922803 0.965956 0.800838 O\n0.077197 0.034044 0.199162 O\n0.594298 0.995609 0.786939 O\n0.405702 0.004391 0.213061 O\n0.774763 0.819402 0.897286 O\n0.225237 0.180598 0.102714 O\n0.724446 0.586378 0.403482 O\n0.275554 0.413622 0.596518 O\n0.561625 0.831738 0.439290 O\n0.438375 0.168262 0.560710 O\n0.853768 0.130212 0.658093 O\n0.146232 0.869788 0.341907 O\n0.161946 0.028761 0.711825 O\n0.838054 0.971239 0.288175 O\n0.750066 0.302278 0.431647 O\n0.249934 0.697722 0.568353 O\n0.619435 0.507348 0.802729 O\n0.380565 0.492652 0.197271 O\n0.583192 0.668322 0.083709 O\n0.416808 0.331678 0.916291 O\n0.887812 0.299501 0.017769 O\n0.112188 0.700499 0.982231 O\n0.651401 0.175299 0.111676 O\n0.348599 0.824701 0.888324 O\n0.917201 0.586859 0.223544 O\n0.082799 0.413141 0.776456 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 1.8974177528125442,
"density_atomic": 0.091086019041423,
"volume": 724.5897964866082,
"volume_molar": 6.611487496518346,
"formula_full": "Na6 P6 H24 O30",
"formula_reduced": "NaPH4O5",
"formula_anonymous": "ABC4D5",
"energy": -394.42357171,
"energy_per_atom": -5.976114722878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.81357171,
"band_gap": 4.9949,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.750000Z",
"spacegroup": 2
},
{
"id": "mp-1026656",
"created_at": "2022-09-04T14:47:28.150941Z",
"structure_string": "Na1 Mg14 Cr1\n1.0\n6.409274 0.000000 0.000000\n-3.204637 5.550594 -0.000000\n-0.000000 0.000000 10.216496\nNa Mg Cr\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Na\n0.168720 0.834360 0.125000 Mg\n0.168032 0.834015 0.625000 Mg\n0.665640 0.331280 0.125000 Mg\n0.665985 0.331968 0.625000 Mg\n0.665640 0.834360 0.125000 Mg\n0.665985 0.834015 0.625000 Mg\n0.332641 0.167359 0.381253 Mg\n0.332641 0.167359 0.868747 Mg\n0.332641 0.665282 0.381253 Mg\n0.332641 0.665282 0.868747 Mg\n0.834718 0.167359 0.381253 Mg\n0.834718 0.167359 0.868747 Mg\n0.833333 0.666667 0.372457 Mg\n0.833333 0.666667 0.877543 Mg\n0.166667 0.333333 0.625000 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Cr"
],
"chemical_system": "Cr-Mg-Na",
"density": 1.8972065157149325,
"density_atomic": 0.044021994293523915,
"volume": 363.4546834320444,
"volume_molar": 13.67984539693132,
"formula_full": "Na1 Mg14 Cr1",
"formula_reduced": "NaMg14Cr",
"formula_anonymous": "ABC14",
"energy": -31.6852715,
"energy_per_atom": -1.98032946875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.6852715,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0852283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.934000Z",
"spacegroup": 187
},
{
"id": "mp-1209600",
"created_at": "2022-09-04T14:48:26.872127Z",
"structure_string": "Rb4 Na8 C4\n1.0\n7.948930 0.000000 0.000000\n0.000000 7.948930 0.000000\n0.000000 0.000000 7.948930\nRb Na C\n4 8 4\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.238690 0.238690 0.238690 Na\n0.761310 0.761310 0.761310 Na\n0.261310 0.761310 0.738690 Na\n0.761310 0.738690 0.261310 Na\n0.738690 0.238690 0.261310 Na\n0.238690 0.261310 0.738690 Na\n0.738690 0.261310 0.761310 Na\n0.261310 0.738690 0.238690 Na\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Na",
"C"
],
"chemical_system": "C-Na-Rb",
"density": 1.8971774759103912,
"density_atomic": 0.03185619969508706,
"volume": 502.25702227963995,
"volume_molar": 18.9041405366653,
"formula_full": "Rb4 Na8 C4",
"formula_reduced": "RbNa2C",
"formula_anonymous": "ABC2",
"energy": -30.14919636,
"energy_per_atom": -1.8843247725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.14919636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1366692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.032000Z",
"spacegroup": 205
},
{
"id": "mp-28263",
"created_at": "2022-09-04T14:41:10.713607Z",
"structure_string": "K4 H12 O8\n1.0\n5.795450 0.000000 0.000000\n0.000000 5.960064 0.000000\n0.000000 2.656917 7.513483\nK H O\n4 12 8\ndirect\n0.755471 0.697918 0.576874 K\n0.255471 0.302082 0.923126 K\n0.244529 0.302082 0.423126 K\n0.744529 0.697918 0.076874 K\n0.990669 0.984441 0.753528 H\n0.490669 0.015559 0.746472 H\n0.009331 0.015559 0.246472 H\n0.509331 0.984441 0.253528 H\n0.715307 0.227530 0.846286 H\n0.215307 0.772470 0.653714 H\n0.284693 0.772470 0.153714 H\n0.784693 0.227530 0.346286 H\n0.708272 0.227284 0.542902 H\n0.791728 0.227284 0.042902 H\n0.291728 0.772716 0.457098 H\n0.208272 0.772716 0.957098 H\n0.244327 0.659762 0.084084 O\n0.155643 0.944382 0.762387 O\n0.344357 0.944382 0.262387 O\n0.844357 0.055618 0.237613 O\n0.755673 0.340238 0.915916 O\n0.255673 0.659762 0.584084 O\n0.744327 0.340238 0.415916 O\n0.655643 0.055618 0.737613 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"H",
"O"
],
"chemical_system": "H-K-O",
"density": 1.8970138221453332,
"density_atomic": 0.09247659849262034,
"volume": 259.5251165289693,
"volume_molar": 6.512069927053566,
"formula_full": "K4 H12 O8",
"formula_reduced": "KH3O2",
"formula_anonymous": "AB2C3",
"energy": -119.96104817999998,
"energy_per_atom": -4.998377007499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.46504818,
"band_gap": 4.3804,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.803000Z",
"spacegroup": 14
}
]
}