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=-nelements&page=53",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=51",
"results": [
{
"id": "mp-766416",
"created_at": "2022-09-04T14:46:11.591772Z",
"structure_string": "K4 U2 H12 C4 S2 O26\n1.0\n5.836841 0.000000 0.000000\n-1.260409 -9.551522 0.000000\n-0.846857 0.016856 -11.915968\nK U H C S O\n4 2 12 4 2 26\ndirect\n0.253224 0.518125 0.643674 K\n0.208144 0.147444 0.433855 K\n0.791856 0.852556 0.566145 K\n0.746776 0.481875 0.356326 K\n0.229653 0.735471 0.100759 U\n0.770347 0.264529 0.899241 U\n0.992367 0.277735 0.189856 H\n0.157493 0.042226 0.729765 H\n0.345186 0.849206 0.705798 H\n0.182180 0.402394 0.221942 H\n0.503700 0.779446 0.795217 H\n0.370469 0.050120 0.655096 H\n0.629531 0.949880 0.344904 H\n0.496300 0.220554 0.204783 H\n0.817820 0.597606 0.778058 H\n0.654814 0.150794 0.294202 H\n0.842507 0.957774 0.270235 H\n0.007633 0.722265 0.810144 H\n0.028754 0.980895 0.940432 C\n0.500226 0.538618 0.943580 C\n0.499774 0.461382 0.056420 C\n0.971246 0.019105 0.059568 C\n0.266511 0.731310 0.403318 S\n0.733489 0.268690 0.596682 S\n0.130889 0.873886 0.931425 O\n0.044695 0.367868 0.938263 O\n0.032987 0.940367 0.138768 O\n0.070680 0.690849 0.473490 O\n0.062710 0.335336 0.253510 O\n0.171490 0.687760 0.281827 O\n0.341269 0.883973 0.403335 O\n0.213331 0.000540 0.663715 O\n0.414398 0.652456 0.939000 O\n0.465046 0.785130 0.714563 O\n0.462032 0.652893 0.434377 O\n0.412396 0.518304 0.136299 O\n0.502545 0.842560 0.137222 O\n0.497455 0.157440 0.862778 O\n0.587604 0.481696 0.863701 O\n0.537968 0.347107 0.565623 O\n0.534954 0.214870 0.285437 O\n0.585602 0.347544 0.061000 O\n0.786669 0.999460 0.336285 O\n0.658731 0.116027 0.596665 O\n0.828510 0.312240 0.718173 O\n0.937290 0.664664 0.746490 O\n0.929320 0.309151 0.526510 O\n0.967013 0.059633 0.861232 O\n0.955305 0.632132 0.061737 O\n0.869111 0.126114 0.068575 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"K",
"U",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-K-O-S-U",
"density": 2.9312816361226273,
"density_atomic": 0.07526450900007514,
"volume": 664.3237385624888,
"volume_molar": 8.001302127665495,
"formula_full": "K4 U2 H12 C4 S2 O26",
"formula_reduced": "K2UH6C2SO13",
"formula_anonymous": "ABC2D2E6F13",
"energy": -340.03246291000005,
"energy_per_atom": -6.800649258200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.17046291,
"band_gap": 1.4061,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.389000Z",
"spacegroup": 2
},
{
"id": "mp-1227381",
"created_at": "2022-09-04T14:40:31.000696Z",
"structure_string": "Ca2 Ti1 Al1 Si2 O9 F1\n1.0\n5.425061 0.000000 0.000000\n-1.472928 5.267969 0.000000\n-1.777073 -2.404337 6.493706\nCa Ti Al Si O F\n2 1 1 2 9 1\ndirect\n0.170999 0.840099 0.755699 Ca\n0.828746 0.161486 0.244372 Ca\n0.506173 0.493365 0.478182 Ti\n0.501059 0.498894 0.004191 Al\n0.178492 0.810200 0.244715 Si\n0.820047 0.190797 0.756848 Si\n0.606408 0.196923 0.884539 O\n0.187924 0.609841 0.385285 O\n0.390377 0.804120 0.114695 O\n0.813848 0.392652 0.618596 O\n0.253039 0.120048 0.407718 O\n0.130017 0.259405 0.907997 O\n0.743721 0.879348 0.598649 O\n0.869600 0.741465 0.090275 O\n0.569540 0.428943 0.246521 O\n0.430009 0.572415 0.761718 F\n",
"nsites": 16,
"nelements": 6,
"elements": [
"Ca",
"Ti",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si-Ti",
"density": 3.3479264632985126,
"density_atomic": 0.0862143431987689,
"volume": 185.58396905154956,
"volume_molar": 6.98507990267447,
"formula_full": "Ca2 Ti1 Al1 Si2 O9 F1",
"formula_reduced": "Ca2TiAlSi2O9F",
"formula_anonymous": "ABCD2E2F9",
"energy": -129.19424409,
"energy_per_atom": -8.074640255625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.54924409,
"band_gap": 3.2274,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.751000Z",
"spacegroup": 1
},
{
"id": "mp-603946",
"created_at": "2022-09-04T14:41:20.872274Z",
"structure_string": "Ag2 Mo8 H44 C16 N6 O30\n1.0\n10.207401 0.000000 0.000000\n-3.699102 -10.080701 0.000000\n-4.980698 0.857679 -10.945889\nAg Mo H C N O\n2 8 44 16 6 30\ndirect\n0.485984 0.969766 0.620899 Ag\n0.514016 0.030234 0.379101 Ag\n0.703187 0.752866 0.577691 Mo\n0.719232 0.820724 0.308905 Mo\n0.087349 0.934573 0.315837 Mo\n0.912651 0.065427 0.684163 Mo\n0.296813 0.247134 0.422309 Mo\n0.069574 0.873192 0.578943 Mo\n0.280768 0.179276 0.691095 Mo\n0.930426 0.126808 0.421057 Mo\n0.930673 0.510048 0.157978 H\n0.397128 0.700946 0.734914 H\n0.047811 0.735751 0.896014 H\n0.660153 0.341472 0.671754 H\n0.621476 0.433492 0.168498 H\n0.707579 0.278597 0.087110 H\n0.905372 0.584692 0.272178 H\n0.162212 0.474526 0.487481 H\n0.627695 0.532221 0.978791 H\n0.364081 0.896888 0.904234 H\n0.468783 0.820444 0.032138 H\n0.197240 0.334312 0.993161 H\n0.094628 0.415308 0.727822 H\n0.288048 0.446296 0.127683 H\n0.339847 0.658528 0.328246 H\n0.556977 0.441218 0.283673 H\n0.711952 0.553704 0.872317 H\n0.327214 0.926347 0.087123 H\n0.837788 0.525474 0.512519 H\n0.912017 0.419369 0.285391 H\n0.308098 0.630043 0.496629 H\n0.069327 0.489952 0.842022 H\n0.742529 0.242413 0.906716 H\n0.881438 0.087662 0.109289 H\n0.952189 0.264249 0.103986 H\n0.372305 0.467779 0.021209 H\n0.691902 0.369957 0.503371 H\n0.785269 0.861631 0.957511 H\n0.087983 0.580631 0.714609 H\n0.292421 0.721403 0.912890 H\n0.802760 0.665688 0.006839 H\n0.378524 0.566508 0.831502 H\n0.870306 0.372521 0.510460 H\n0.129694 0.627479 0.489540 H\n0.672786 0.073653 0.912877 H\n0.052605 0.841717 0.006745 H\n0.443023 0.558782 0.716327 H\n0.602872 0.299054 0.265086 H\n0.531217 0.179556 0.967862 H\n0.257471 0.757587 0.093284 H\n0.635919 0.103112 0.095766 H\n0.947395 0.158283 0.993255 H\n0.118562 0.912338 0.890711 H\n0.214731 0.138369 0.042489 H\n0.041935 0.481896 0.744164 C\n0.815733 0.424341 0.543392 C\n0.692359 0.606758 0.935197 C\n0.782884 0.381195 0.733745 C\n0.553627 0.373979 0.217449 C\n0.645126 0.182203 0.033450 C\n0.665744 0.824914 0.888195 C\n0.354874 0.817797 0.966550 C\n0.110681 0.831282 0.951068 C\n0.446373 0.626021 0.782551 C\n0.334256 0.175086 0.111805 C\n0.184267 0.575659 0.456608 C\n0.958065 0.518104 0.255836 C\n0.217116 0.618805 0.266255 C\n0.307641 0.393242 0.064803 C\n0.889319 0.168718 0.048932 C\n0.875991 0.428576 0.676494 N\n0.124009 0.571424 0.323506 N\n0.395520 0.307606 0.130653 N\n0.604480 0.692394 0.869347 N\n0.731727 0.164937 0.965890 N\n0.268273 0.835063 0.034110 N\n0.548512 0.812962 0.527765 O\n0.434824 0.121820 0.733372 O\n0.826899 0.380012 0.847962 O\n0.258760 0.900266 0.380318 O\n0.009951 0.143660 0.830097 O\n0.645676 0.607299 0.641991 O\n0.871104 0.991037 0.290146 O\n0.565176 0.878180 0.266628 O\n0.061430 0.255554 0.376154 O\n0.972799 0.807556 0.404806 O\n0.677580 0.691798 0.419190 O\n0.938570 0.744446 0.623846 O\n0.164580 0.115798 0.282668 O\n0.322420 0.308202 0.580810 O\n0.173101 0.619988 0.152038 O\n0.354324 0.392701 0.358009 O\n0.451488 0.187038 0.472235 O\n0.234731 0.832442 0.631623 O\n0.401841 0.093998 0.163537 O\n0.598159 0.906002 0.836463 O\n0.027201 0.192444 0.595194 O\n0.128896 0.008963 0.709854 O\n0.677944 0.723278 0.183088 O\n0.856955 0.948318 0.501982 O\n0.765269 0.167558 0.368377 O\n0.322056 0.276722 0.816912 O\n0.143045 0.051682 0.498018 O\n0.741240 0.099734 0.619682 O\n0.990049 0.856340 0.169903 O\n0.835420 0.884202 0.717332 O\n",
"nsites": 106,
"nelements": 6,
"elements": [
"Ag",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-Mo-N-O",
"density": 2.6298931437877755,
"density_atomic": 0.09411284790149446,
"volume": 1126.3074315947545,
"volume_molar": 6.398850841601586,
"formula_full": "Ag2 Mo8 H44 C16 N6 O30",
"formula_reduced": "AgMo4H22C8(NO5)3",
"formula_anonymous": "AB3C4D8E15F22",
"energy": -675.98010492,
"energy_per_atom": -6.377170801132076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -629.75410492,
"band_gap": 1.9177,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.016828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.164000Z",
"spacegroup": 2
},
{
"id": "mp-1173840",
"created_at": "2022-09-04T14:41:21.189699Z",
"structure_string": "Na4 Ca4 H24 S8 N4 O36\n1.0\n7.536742 -0.405281 0.000000\n-2.261981 10.305368 0.000000\n0.000000 0.000000 11.290892\nNa Ca H S N O\n4 4 24 8 4 36\ndirect\n0.106246 0.716998 0.180700 Na\n0.106246 0.216998 0.319300 Na\n0.888213 0.780618 0.682700 Na\n0.888213 0.280618 0.817300 Na\n0.399445 0.683369 0.598802 Ca\n0.399445 0.183369 0.901198 Ca\n0.597911 0.816468 0.098869 Ca\n0.597911 0.316468 0.401131 Ca\n0.181334 0.936691 0.550598 H\n0.019632 0.650187 0.500664 H\n0.985024 0.551706 0.606241 H\n0.181334 0.436691 0.949402 H\n0.019632 0.150187 0.999336 H\n0.985024 0.051706 0.893759 H\n0.142302 0.543016 0.864036 H\n0.142302 0.043016 0.635964 H\n0.343743 0.877959 0.402073 H\n0.464005 0.965985 0.499362 H\n0.343743 0.377959 0.097927 H\n0.464005 0.465985 0.000638 H\n0.647357 0.621702 0.902955 H\n0.647357 0.121702 0.597045 H\n0.829642 0.958860 0.361483 H\n0.734884 0.589661 0.024569 H\n0.829642 0.458860 0.138517 H\n0.014394 0.948012 0.106883 H\n0.979898 0.850177 0.000710 H\n0.734884 0.089661 0.475431 H\n0.959885 0.504207 0.026157 H\n0.014394 0.448012 0.393117 H\n0.979898 0.350177 0.499290 H\n0.959885 0.004207 0.473843 H\n0.255242 0.807343 0.874280 S\n0.255242 0.307343 0.625720 S\n0.402077 0.544040 0.298461 S\n0.596296 0.955480 0.795790 S\n0.402077 0.044040 0.201539 S\n0.596296 0.455480 0.704210 S\n0.743657 0.692264 0.374401 S\n0.743657 0.192264 0.125599 S\n0.383797 0.945876 0.826604 N\n0.383797 0.445876 0.673396 N\n0.615555 0.553434 0.327334 N\n0.615555 0.053434 0.172666 N\n0.078962 0.965115 0.588913 O\n0.066168 0.822485 0.869853 O\n0.062694 0.637860 0.582675 O\n0.078962 0.465115 0.911087 O\n0.066168 0.322485 0.630147 O\n0.062694 0.137860 0.917325 O\n0.306403 0.781626 0.996969 O\n0.273469 0.698522 0.795441 O\n0.331966 0.904732 0.238479 O\n0.364483 0.882060 0.488860 O\n0.306077 0.573049 0.405656 O\n0.384177 0.633678 0.201030 O\n0.306403 0.281626 0.503031 O\n0.273469 0.198522 0.704559 O\n0.331966 0.404732 0.261521 O\n0.364483 0.382060 0.011140 O\n0.306077 0.073049 0.094344 O\n0.384177 0.133678 0.298970 O\n0.611708 0.865990 0.697414 O\n0.695040 0.926138 0.901541 O\n0.629196 0.619711 0.989804 O\n0.665434 0.594552 0.741614 O\n0.722509 0.800098 0.295298 O\n0.693825 0.718043 0.497394 O\n0.611708 0.365990 0.802586 O\n0.695040 0.426138 0.598459 O\n0.629196 0.119711 0.510196 O\n0.665434 0.094552 0.758386 O\n0.722509 0.300098 0.204702 O\n0.693825 0.218043 0.002606 O\n0.935387 0.862732 0.082188 O\n0.933565 0.678385 0.369238 O\n0.895398 0.537169 0.092542 O\n0.935387 0.362732 0.417812 O\n0.933565 0.178385 0.130762 O\n0.895398 0.037169 0.407458 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Ca",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ca-H-N-Na-O-S",
"density": 2.2322932462351153,
"density_atomic": 0.09231475393699169,
"volume": 866.6003708854927,
"volume_molar": 6.523486770175804,
"formula_full": "Na4 Ca4 H24 S8 N4 O36",
"formula_reduced": "NaCaH6S2NO9",
"formula_anonymous": "ABCD2E6F9",
"energy": -476.50356625,
"energy_per_atom": -5.956294578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.32756625,
"band_gap": 4.9222,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.326000Z",
"spacegroup": 7
},
{
"id": "mp-1235925",
"created_at": "2022-09-04T14:40:08.693670Z",
"structure_string": "Li1 Bi3 Pb1 W1 Cl1 O8\n1.0\n3.986653 0.000000 0.000000\n0.000000 3.986653 0.000000\n0.000000 0.000000 14.925791\nLi Bi Pb W Cl O\n1 3 1 1 1 8\ndirect\n0.500000 0.500000 0.990165 Li\n0.500000 0.500000 0.197675 Bi\n0.000000 0.000000 0.361659 Bi\n0.000000 0.000000 0.628895 Bi\n0.500000 0.500000 0.795100 Pb\n0.000000 0.000000 0.008265 W\n0.500000 0.500000 0.480327 Cl\n0.000000 0.000000 0.144158 O\n0.500000 0.000000 0.014663 O\n0.000000 0.500000 0.014663 O\n0.000000 0.000000 0.882341 O\n0.500000 0.000000 0.698968 O\n0.000000 0.500000 0.698968 O\n0.500000 0.000000 0.287175 O\n0.000000 0.500000 0.287175 O\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"Bi",
"Pb",
"W",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-Li-O-Pb-W",
"density": 8.318532064392993,
"density_atomic": 0.0632320163296644,
"volume": 237.221598656549,
"volume_molar": 9.523879056146434,
"formula_full": "Li1 Bi3 Pb1 W1 Cl1 O8",
"formula_reduced": "LiBi3PbWClO8",
"formula_anonymous": "ABCDE3F8",
"energy": -98.10646978,
"energy_per_atom": -6.540431318666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.55846978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8718295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.485000Z",
"spacegroup": 99
},
{
"id": "mp-1211545",
"created_at": "2022-09-04T14:41:17.554640Z",
"structure_string": "K4 Li4 P4 H12 O12 F4\n1.0\n7.946638 0.000000 0.000000\n0.000000 5.539396 0.000000\n0.000000 5.338305 12.075830\nK Li P H O F\n4 4 4 12 12 4\ndirect\n0.264994 0.354620 0.854049 K\n0.735006 0.645380 0.145951 K\n0.764994 0.645380 0.645951 K\n0.235006 0.354620 0.354049 K\n0.053090 0.199694 0.617776 Li\n0.946910 0.800306 0.382224 Li\n0.553090 0.800306 0.882224 Li\n0.446910 0.199694 0.117776 Li\n0.207994 0.738165 0.553396 P\n0.792006 0.261835 0.446604 P\n0.707994 0.261835 0.946604 P\n0.292006 0.738165 0.053396 P\n0.087320 0.813803 0.801472 H\n0.912680 0.186197 0.198528 H\n0.587320 0.186197 0.698528 H\n0.412680 0.813803 0.301472 H\n0.896244 0.003871 0.821367 H\n0.103756 0.996129 0.178633 H\n0.396244 0.996129 0.678633 H\n0.603756 0.003871 0.321367 H\n0.982426 0.921634 0.811201 H\n0.017574 0.078366 0.188799 H\n0.482426 0.078366 0.688799 H\n0.517574 0.921634 0.311201 H\n0.325147 0.768711 0.934792 O\n0.674853 0.231289 0.065208 O\n0.825147 0.231289 0.565208 O\n0.174853 0.768711 0.434792 O\n0.123406 0.499937 0.642883 O\n0.876594 0.500063 0.357117 O\n0.623406 0.500063 0.857117 O\n0.376594 0.499937 0.142883 O\n0.189718 0.993692 0.569307 O\n0.810282 0.006308 0.430693 O\n0.689718 0.006308 0.930693 O\n0.310282 0.993692 0.069307 O\n0.408558 0.673639 0.571649 F\n0.591442 0.326361 0.428351 F\n0.908558 0.326361 0.928351 F\n0.091442 0.673639 0.071649 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"K",
"Li",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-Li-O-P",
"density": 1.837225679847733,
"density_atomic": 0.07524838060325895,
"volume": 531.5729013611176,
"volume_molar": 8.003017090495616,
"formula_full": "K4 Li4 P4 H12 O12 F4",
"formula_reduced": "KLiPH3O3F",
"formula_anonymous": "ABCDE3F3",
"energy": -208.80672924000004,
"energy_per_atom": -5.220168231000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.71472924,
"band_gap": 1.4546,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9989979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.561000Z",
"spacegroup": 14
},
{
"id": "mp-707983",
"created_at": "2022-09-04T14:46:12.745776Z",
"structure_string": "Ca4 Mg2 B4 H32 C4 O36\n1.0\n6.800071 0.000000 0.000000\n0.000000 10.690581 0.000000\n0.000000 5.699610 9.985330\nCa Mg B H C O\n4 2 4 32 4 36\ndirect\n0.499205 0.941756 0.795281 Ca\n0.000795 0.941756 0.295281 Ca\n0.500795 0.058244 0.204719 Ca\n0.999205 0.058244 0.704719 Ca\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.796494 0.743664 0.004559 B\n0.703506 0.743664 0.504559 B\n0.203506 0.256336 0.995441 B\n0.296494 0.256336 0.495441 B\n0.329466 0.522848 0.623164 H\n0.170534 0.522848 0.123164 H\n0.670534 0.477152 0.376836 H\n0.829466 0.477152 0.876836 H\n0.386532 0.238906 0.671566 H\n0.113468 0.238906 0.171566 H\n0.613468 0.761094 0.328434 H\n0.886532 0.761094 0.828434 H\n0.036310 0.294007 0.833043 H\n0.463690 0.294007 0.333043 H\n0.963690 0.705993 0.166957 H\n0.536310 0.705993 0.666957 H\n0.182572 0.479866 0.897514 H\n0.317428 0.479866 0.397514 H\n0.817428 0.520134 0.102486 H\n0.682572 0.520134 0.602486 H\n0.435321 0.228737 0.891494 H\n0.064679 0.228737 0.391494 H\n0.564679 0.771263 0.108506 H\n0.935321 0.771263 0.608506 H\n0.246770 0.028319 0.953595 H\n0.253230 0.028319 0.453595 H\n0.753230 0.971681 0.046405 H\n0.746770 0.971681 0.546405 H\n0.155568 0.568296 0.680759 H\n0.344432 0.568296 0.180759 H\n0.844432 0.431704 0.319241 H\n0.655568 0.431704 0.819241 H\n0.130387 0.881597 0.983755 H\n0.369613 0.881597 0.483755 H\n0.869613 0.118403 0.016245 H\n0.630387 0.118403 0.516245 H\n0.230599 0.746590 0.777027 C\n0.269401 0.746590 0.277027 C\n0.769401 0.253410 0.222973 C\n0.730599 0.253410 0.722973 C\n0.210805 0.884827 0.706896 O\n0.289195 0.884827 0.206896 O\n0.789195 0.115173 0.293104 O\n0.710805 0.115173 0.793104 O\n0.394354 0.697827 0.844007 O\n0.105646 0.697827 0.344007 O\n0.605646 0.302173 0.155993 O\n0.894354 0.302173 0.655993 O\n0.203291 0.968632 0.913782 O\n0.296709 0.968632 0.413782 O\n0.796709 0.031368 0.086218 O\n0.703291 0.031368 0.586218 O\n0.092457 0.661455 0.779019 O\n0.407543 0.661455 0.279019 O\n0.907543 0.338545 0.220981 O\n0.592457 0.338545 0.720981 O\n0.724894 0.597648 0.044292 O\n0.775106 0.597648 0.544292 O\n0.275106 0.402352 0.955708 O\n0.224894 0.402352 0.455708 O\n0.983995 0.738167 0.071810 O\n0.516005 0.738167 0.571810 O\n0.016005 0.261833 0.928190 O\n0.483995 0.261833 0.428190 O\n0.641352 0.828123 0.025955 O\n0.858648 0.828123 0.525955 O\n0.358648 0.171877 0.974045 O\n0.141352 0.171877 0.474045 O\n0.311105 0.506115 0.142811 O\n0.188895 0.506115 0.642811 O\n0.688895 0.493885 0.857189 O\n0.811105 0.493885 0.357189 O\n0.829766 0.826345 0.856751 O\n0.670234 0.826345 0.356751 O\n0.170234 0.173655 0.143249 O\n0.329766 0.173655 0.643249 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
"Ca",
"Mg",
"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-Ca-H-Mg-O",
"density": 2.0781111863775505,
"density_atomic": 0.11296311885529053,
"volume": 725.9006375792854,
"volume_molar": 5.331068069849028,
"formula_full": "Ca4 Mg2 B4 H32 C4 O36",
"formula_reduced": "Ca2MgB2H16(CO9)2",
"formula_anonymous": "AB2C2D2E16F18",
"energy": -516.68321157,
"energy_per_atom": -6.301014775243903,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.95121157,
"band_gap": 4.640300000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.902000Z",
"spacegroup": 14
},
{
"id": "mp-1202331",
"created_at": "2022-09-04T14:41:18.544313Z",
"structure_string": "Mo4 P12 H108 C36 I8 O4\n1.0\n10.550540 0.000000 0.000000\n0.000000 11.265876 0.000000\n0.000000 0.000000 20.051510\nMo P H C I O\n4 12 108 36 8 4\ndirect\n0.755706 0.434890 0.386852 Mo\n0.744294 0.565110 0.886852 Mo\n0.255706 0.065110 0.613148 Mo\n0.244294 0.934890 0.113148 Mo\n0.523970 0.354456 0.388041 P\n0.976030 0.645544 0.888041 P\n0.023970 0.145544 0.611959 P\n0.476030 0.854456 0.111959 P\n0.696564 0.640860 0.441708 P\n0.803436 0.359140 0.941708 P\n0.196564 0.859140 0.558292 P\n0.303436 0.140860 0.058292 P\n0.831976 0.276433 0.298009 P\n0.668024 0.723567 0.798009 P\n0.331976 0.223567 0.701991 P\n0.168024 0.776433 0.201991 P\n0.447597 0.344854 0.274211 H\n0.052403 0.655146 0.774211 H\n0.947597 0.155146 0.725789 H\n0.552403 0.844854 0.225789 H\n0.412199 0.483633 0.312076 H\n0.087801 0.516367 0.812076 H\n0.912199 0.016367 0.687924 H\n0.587801 0.983633 0.187924 H\n0.318957 0.354250 0.332024 H\n0.181043 0.645750 0.832024 H\n0.818957 0.145750 0.667976 H\n0.681043 0.854250 0.167976 H\n0.342850 0.351841 0.461486 H\n0.157150 0.648159 0.961486 H\n0.842850 0.148159 0.538514 H\n0.657150 0.851841 0.038514 H\n0.418038 0.494194 0.464252 H\n0.081962 0.505806 0.964252 H\n0.918038 0.005806 0.535748 H\n0.581962 0.994194 0.035748 H\n0.487801 0.370376 0.506543 H\n0.012199 0.629624 0.006543 H\n0.987801 0.129624 0.493457 H\n0.512199 0.870376 0.993457 H\n0.415776 0.168601 0.407630 H\n0.084224 0.831399 0.907630 H\n0.915776 0.331399 0.592370 H\n0.584224 0.668601 0.092370 H\n0.573877 0.167531 0.440101 H\n0.926123 0.832469 0.940101 H\n0.073877 0.332469 0.559899 H\n0.426123 0.667531 0.059899 H\n0.546471 0.147484 0.352251 H\n0.953529 0.852516 0.852251 H\n0.046471 0.352516 0.647749 H\n0.453529 0.647484 0.147749 H\n0.768558 0.842252 0.455332 H\n0.731442 0.157748 0.955332 H\n0.268558 0.657748 0.544668 H\n0.231442 0.342252 0.044668 H\n0.793663 0.789940 0.371783 H\n0.706337 0.210060 0.871783 H\n0.293663 0.710060 0.628217 H\n0.206337 0.289940 0.128217 H\n0.899490 0.744480 0.436246 H\n0.600510 0.255520 0.936246 H\n0.399490 0.755520 0.563754 H\n0.100510 0.244480 0.063754 H\n0.786004 0.609698 0.551672 H\n0.713996 0.390302 0.051672 H\n0.286004 0.890302 0.448328 H\n0.213996 0.109698 0.948328 H\n0.622850 0.571232 0.549765 H\n0.877150 0.428768 0.049765 H\n0.122850 0.928768 0.450235 H\n0.377150 0.071232 0.950235 H\n0.667867 0.725018 0.552758 H\n0.832133 0.274982 0.052758 H\n0.167867 0.774982 0.447242 H\n0.332133 0.225018 0.947242 H\n0.531029 0.788673 0.451001 H\n0.968971 0.211327 0.951001 H\n0.031029 0.711327 0.548999 H\n0.468971 0.288673 0.048999 H\n0.464931 0.648328 0.427228 H\n0.035069 0.351672 0.927228 H\n0.964931 0.851672 0.572772 H\n0.535069 0.148328 0.072772 H\n0.548202 0.734672 0.367176 H\n0.951798 0.265328 0.867176 H\n0.048202 0.765328 0.632824 H\n0.451798 0.234672 0.132824 H\n0.763615 0.164371 0.201778 H\n0.736385 0.835629 0.701778 H\n0.263615 0.335629 0.798222 H\n0.236385 0.664371 0.298222 H\n0.688405 0.307656 0.206396 H\n0.811595 0.692344 0.706396 H\n0.188405 0.192344 0.793604 H\n0.311595 0.807656 0.293604 H\n0.633585 0.188539 0.257854 H\n0.866415 0.811461 0.757854 H\n0.133585 0.311461 0.742146 H\n0.366415 0.688539 0.242146 H\n0.799913 0.092747 0.358695 H\n0.700087 0.907253 0.858695 H\n0.299913 0.407253 0.641305 H\n0.200087 0.592747 0.141305 H\n0.953119 0.154676 0.374211 H\n0.546881 0.845324 0.874211 H\n0.453119 0.345324 0.625789 H\n0.046881 0.654676 0.125789 H\n0.923442 0.078426 0.297269 H\n0.576558 0.921574 0.797269 H\n0.423442 0.421574 0.702731 H\n0.076558 0.578426 0.202731 H\n0.049845 0.334517 0.276022 H\n0.450155 0.665483 0.776022 H\n0.549845 0.165483 0.723978 H\n0.950155 0.834517 0.223978 H\n0.941954 0.392975 0.215470 H\n0.558046 0.607025 0.715470 H\n0.441954 0.107025 0.784530 H\n0.058046 0.892975 0.284530 H\n0.987314 0.238557 0.212387 H\n0.512686 0.761443 0.712387 H\n0.487314 0.261443 0.787613 H\n0.012686 0.738557 0.287613 H\n0.414244 0.387354 0.320158 C\n0.085756 0.612646 0.820158 C\n0.914244 0.112646 0.679842 C\n0.585756 0.887354 0.179842 C\n0.434426 0.398175 0.462301 C\n0.065574 0.601825 0.962301 C\n0.934426 0.101825 0.537699 C\n0.565574 0.898175 0.037699 C\n0.514745 0.193342 0.397529 C\n0.985255 0.806658 0.897529 C\n0.014745 0.306658 0.602471 C\n0.485255 0.693342 0.102471 C\n0.800875 0.766952 0.424757 C\n0.699125 0.233048 0.924757 C\n0.300876 0.733048 0.575243 C\n0.199125 0.266952 0.075243 C\n0.692623 0.637078 0.532970 C\n0.807377 0.362922 0.032970 C\n0.192623 0.862922 0.467030 C\n0.307377 0.137078 0.967030 C\n0.544564 0.709214 0.419894 C\n0.955436 0.290786 0.919894 C\n0.044564 0.790786 0.580106 C\n0.455436 0.209214 0.080106 C\n0.717399 0.229194 0.234933 C\n0.782601 0.770806 0.734933 C\n0.217399 0.270806 0.765067 C\n0.282601 0.729194 0.265067 C\n0.882084 0.136223 0.335614 C\n0.617916 0.863777 0.835614 C\n0.382084 0.363777 0.664386 C\n0.117916 0.636223 0.164386 C\n0.966772 0.314779 0.245138 C\n0.533228 0.685221 0.745138 C\n0.466772 0.185221 0.754862 C\n0.033228 0.814779 0.254862 C\n0.016113 0.503739 0.396705 I\n0.483887 0.496261 0.896705 I\n0.516113 0.996261 0.603295 I\n0.983887 0.003739 0.103295 I\n0.710562 0.572596 0.262093 I\n0.789438 0.427404 0.762093 I\n0.210562 0.927404 0.737907 I\n0.289438 0.072596 0.237907 I\n0.751343 0.357905 0.465765 O\n0.748657 0.642095 0.965765 O\n0.251343 0.142095 0.534235 O\n0.248657 0.857905 0.034235 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Mo",
"P",
"H",
"C",
"I",
"O"
],
"chemical_system": "C-H-I-Mo-O-P",
"density": 1.6553673926196575,
"density_atomic": 0.07216750792517619,
"volume": 2383.3440414532656,
"volume_molar": 8.344670521592349,
"formula_full": "Mo4 P12 H108 C36 I8 O4",
"formula_reduced": "MoP3H27C9I2O",
"formula_anonymous": "ABC2D3E9F27",
"energy": -883.4000635599999,
"energy_per_atom": -5.13604688116279,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.8120635600001,
"band_gap": 1.1442,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0653025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.621000Z",
"spacegroup": 19
},
{
"id": "mp-1204315",
"created_at": "2022-09-04T14:41:18.159558Z",
"structure_string": "U2 H20 C8 S2 N6 O18\n1.0\n7.959442 0.000000 0.000000\n0.583716 9.150531 0.000000\n0.039317 3.568593 9.182858\nU H C S N O\n2 20 8 2 6 18\ndirect\n0.202217 0.274035 0.878284 U\n0.797783 0.725965 0.121716 U\n0.290990 0.990069 0.413887 H\n0.709010 0.009931 0.586113 H\n0.205076 0.994354 0.257839 H\n0.794924 0.005646 0.742161 H\n0.121733 0.888463 0.420982 H\n0.878267 0.111537 0.579018 H\n0.105322 0.089998 0.359790 H\n0.894678 0.910002 0.640210 H\n0.616593 0.412651 0.738349 H\n0.383407 0.587349 0.261651 H\n0.791638 0.492145 0.773586 H\n0.208362 0.507855 0.226414 H\n0.623191 0.609957 0.685893 H\n0.376809 0.390043 0.314107 H\n0.610996 0.496241 0.865510 H\n0.389004 0.503759 0.134490 H\n0.483848 0.751092 0.490895 H\n0.516152 0.248908 0.509105 H\n0.669499 0.797223 0.460844 H\n0.330501 0.202777 0.539156 H\n0.847403 0.218198 0.108650 C\n0.152597 0.781802 0.891350 C\n0.059500 0.617801 0.635908 C\n0.940500 0.382199 0.364092 C\n0.232956 0.580613 0.577775 C\n0.767044 0.419387 0.422225 C\n0.449385 0.960329 0.068861 C\n0.550615 0.039671 0.931139 C\n0.681129 0.195555 0.204305 S\n0.318871 0.804445 0.795695 S\n0.971738 0.235395 0.037652 N\n0.028262 0.764605 0.962348 N\n0.178651 0.991362 0.362313 N\n0.821349 0.008638 0.637687 N\n0.659536 0.501227 0.767225 N\n0.340464 0.498773 0.232775 N\n0.008922 0.501321 0.744233 O\n0.991078 0.498679 0.255767 O\n0.984035 0.749634 0.577703 O\n0.015965 0.250366 0.422297 O\n0.304249 0.446388 0.654724 O\n0.695751 0.553612 0.345276 O\n0.290141 0.678093 0.465792 O\n0.709859 0.321907 0.534208 O\n0.309280 0.030530 0.078717 O\n0.690720 0.969470 0.921283 O\n0.487157 0.167111 0.840225 O\n0.512843 0.832889 0.159775 O\n0.111265 0.159757 0.785114 O\n0.888735 0.840243 0.214886 O\n0.304416 0.383485 0.971835 O\n0.695584 0.616515 0.028165 O\n0.579501 0.789338 0.530231 O\n0.420499 0.210662 0.469769 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-U",
"density": 2.5534678795620485,
"density_atomic": 0.08373002855680954,
"volume": 668.8162056699271,
"volume_molar": 7.192330951988233,
"formula_full": "U2 H20 C8 S2 N6 O18",
"formula_reduced": "UH10C4S(NO3)3",
"formula_anonymous": "ABC3D4E9F10",
"energy": -384.71658339,
"energy_per_atom": -6.869938989107142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.17858339,
"band_gap": 1.5708000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0083381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.353000Z",
"spacegroup": 2
},
{
"id": "mp-605166",
"created_at": "2022-09-04T14:46:16.163416Z",
"structure_string": "K4 Dy4 H8 C8 S4 O36\n1.0\n8.651539 0.000000 0.000000\n0.000000 6.597088 0.000000\n0.000000 5.586695 13.792716\nK Dy H C S O\n4 4 8 8 4 36\ndirect\n0.655078 0.036745 0.695808 K\n0.844922 0.036745 0.195808 K\n0.155078 0.963255 0.804192 K\n0.344922 0.963255 0.304192 K\n0.738645 0.334578 0.411146 Dy\n0.238645 0.665422 0.088854 Dy\n0.761355 0.334578 0.911146 Dy\n0.261355 0.665422 0.588854 Dy\n0.544691 0.034826 0.073324 H\n0.044691 0.965174 0.426676 H\n0.468894 0.733250 0.921895 H\n0.455309 0.965174 0.926676 H\n0.968894 0.266750 0.578105 H\n0.955309 0.034826 0.573324 H\n0.531106 0.266750 0.078105 H\n0.031106 0.733250 0.421895 H\n0.970769 0.631579 0.732119 C\n0.029231 0.368421 0.267881 C\n0.966182 0.412099 0.719785 C\n0.033818 0.587901 0.280215 C\n0.466182 0.587901 0.780215 C\n0.529231 0.631579 0.232119 C\n0.533818 0.412099 0.219785 C\n0.470769 0.368421 0.767881 C\n0.162926 0.256563 0.977714 S\n0.662926 0.743437 0.522286 S\n0.337074 0.256563 0.477714 S\n0.837074 0.743437 0.022286 S\n0.770671 0.955343 0.955676 O\n0.443445 0.778791 0.173154 O\n0.767063 0.563473 0.998275 O\n0.732937 0.563473 0.498275 O\n0.892721 0.649387 0.800559 O\n0.056555 0.778791 0.673154 O\n0.444268 0.391939 0.155438 O\n0.906315 0.179852 0.549543 O\n0.943445 0.221209 0.326846 O\n0.107279 0.350613 0.199441 O\n0.695290 0.709776 0.623994 O\n0.123300 0.732471 0.225111 O\n0.392721 0.350613 0.699441 O\n0.991282 0.252515 0.993881 O\n0.593685 0.179852 0.049543 O\n0.376700 0.732471 0.725111 O\n0.623300 0.267529 0.274889 O\n0.804710 0.709776 0.123994 O\n0.093685 0.820148 0.450457 O\n0.304710 0.290224 0.376006 O\n0.944268 0.608061 0.344562 O\n0.607279 0.649387 0.300559 O\n0.267063 0.436527 0.501725 O\n0.729329 0.955343 0.455676 O\n0.055732 0.391939 0.655438 O\n0.555732 0.608061 0.844562 O\n0.232937 0.436527 0.001725 O\n0.270671 0.044657 0.544324 O\n0.876700 0.267529 0.774889 O\n0.508718 0.252515 0.493881 O\n0.008718 0.747485 0.006119 O\n0.229329 0.044657 0.044324 O\n0.195290 0.290224 0.876006 O\n0.406315 0.820148 0.950457 O\n0.556555 0.221209 0.826846 O\n0.491282 0.747485 0.506119 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"K",
"Dy",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Dy-H-K-O-S",
"density": 3.4061769980943186,
"density_atomic": 0.08129887443525846,
"volume": 787.218770795723,
"volume_molar": 7.407409760384408,
"formula_full": "K4 Dy4 H8 C8 S4 O36",
"formula_reduced": "KDyH2C2SO9",
"formula_anonymous": "ABCD2E2F9",
"energy": -455.89033058,
"energy_per_atom": -7.1232864153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.15833058,
"band_gap": 3.0287,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.002859,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.793000Z",
"spacegroup": 14
},
{
"id": "mp-600217",
"created_at": "2022-09-04T14:46:21.866939Z",
"structure_string": "H80 C40 Se8 S16 Br8 N24\n1.0\n9.125855 0.000000 0.000000\n0.000000 11.990562 0.000000\n0.000000 0.000000 22.377422\nH C Se S Br N\n80 40 8 16 8 24\ndirect\n0.546117 0.144591 0.611046 H\n0.595409 0.470032 0.158205 H\n0.351452 0.484312 0.120233 H\n0.648548 0.515688 0.879767 H\n0.715539 0.517291 0.290252 H\n0.842626 0.859084 0.353835 H\n0.095409 0.029968 0.841795 H\n0.648548 0.984312 0.379767 H\n0.800679 0.291469 0.395926 H\n0.289818 0.271445 0.183143 H\n0.345974 0.435026 0.250834 H\n0.342626 0.859084 0.146165 H\n0.851452 0.015688 0.879767 H\n0.404591 0.970032 0.341795 H\n0.784461 0.017291 0.290252 H\n0.953883 0.855409 0.111046 H\n0.851452 0.484312 0.379767 H\n0.904591 0.970032 0.158205 H\n0.699321 0.791469 0.395926 H\n0.345974 0.064974 0.750834 H\n0.715539 0.982709 0.790252 H\n0.453883 0.644591 0.888954 H\n0.904591 0.529968 0.658205 H\n0.046117 0.144591 0.888954 H\n0.284461 0.482709 0.709748 H\n0.095409 0.470032 0.341795 H\n0.342626 0.640916 0.646165 H\n0.048805 0.336410 0.309150 H\n0.654026 0.935026 0.249166 H\n0.215539 0.517291 0.209748 H\n0.157374 0.359084 0.146165 H\n0.784461 0.482709 0.790252 H\n0.451195 0.836410 0.309150 H\n0.789818 0.228555 0.816857 H\n0.903088 0.563381 0.282494 H\n0.699321 0.708531 0.895926 H\n0.284461 0.017291 0.209748 H\n0.845974 0.064974 0.749166 H\n0.657374 0.359084 0.353835 H\n0.953883 0.644591 0.611046 H\n0.300679 0.291469 0.104074 H\n0.596912 0.063381 0.282494 H\n0.300679 0.208531 0.604074 H\n0.951195 0.836410 0.190850 H\n0.148548 0.515688 0.620233 H\n0.210182 0.728555 0.683143 H\n0.842626 0.640916 0.853835 H\n0.710182 0.771445 0.316857 H\n0.157374 0.140916 0.646165 H\n0.210182 0.771445 0.183143 H\n0.657374 0.140916 0.853835 H\n0.654026 0.564974 0.749166 H\n0.546117 0.355409 0.111046 H\n0.595409 0.029968 0.658205 H\n0.453883 0.855409 0.388954 H\n0.451195 0.663590 0.809150 H\n0.215539 0.982709 0.709748 H\n0.548805 0.163590 0.690850 H\n0.710182 0.728555 0.816857 H\n0.548805 0.336410 0.190850 H\n0.154026 0.935026 0.250834 H\n0.403088 0.936619 0.717506 H\n0.096912 0.436619 0.717506 H\n0.048805 0.163590 0.809150 H\n0.154026 0.564974 0.750834 H\n0.903088 0.936619 0.782494 H\n0.403088 0.563381 0.217506 H\n0.289818 0.228555 0.683143 H\n0.148548 0.984312 0.120233 H\n0.046117 0.355409 0.388954 H\n0.096912 0.063381 0.217506 H\n0.951195 0.663590 0.690850 H\n0.351452 0.015688 0.620233 H\n0.199321 0.708531 0.604074 H\n0.800679 0.208531 0.895926 H\n0.596912 0.436619 0.782494 H\n0.404591 0.529968 0.841795 H\n0.789818 0.271445 0.316857 H\n0.199321 0.791469 0.104074 H\n0.845974 0.435026 0.249166 H\n0.830429 0.008962 0.787301 C\n0.228401 0.830811 0.146711 C\n0.973459 0.895419 0.154375 C\n0.882174 0.240815 0.158960 C\n0.771599 0.330811 0.353289 C\n0.830429 0.491038 0.287301 C\n0.669571 0.508962 0.787301 C\n0.973459 0.604581 0.654375 C\n0.169571 0.508962 0.712699 C\n0.382174 0.240815 0.341040 C\n0.548178 0.430366 0.603871 C\n0.026541 0.395419 0.345625 C\n0.117826 0.759185 0.841040 C\n0.473459 0.604581 0.845625 C\n0.048178 0.430366 0.896129 C\n0.330429 0.491038 0.212699 C\n0.473459 0.895419 0.345625 C\n0.271599 0.330811 0.146711 C\n0.951822 0.930366 0.603871 C\n0.169571 0.991038 0.212699 C\n0.271599 0.169189 0.646711 C\n0.771599 0.169189 0.853289 C\n0.228401 0.669189 0.646711 C\n0.728401 0.830811 0.353289 C\n0.451822 0.930366 0.896129 C\n0.951822 0.569634 0.103871 C\n0.451822 0.569634 0.396129 C\n0.026541 0.104581 0.845625 C\n0.526541 0.104581 0.654375 C\n0.617826 0.759185 0.658960 C\n0.048178 0.069634 0.396129 C\n0.617826 0.740815 0.158960 C\n0.330429 0.008962 0.712699 C\n0.548178 0.069634 0.103871 C\n0.382174 0.259185 0.841040 C\n0.526541 0.395419 0.154375 C\n0.882174 0.259185 0.658960 C\n0.728401 0.669189 0.853289 C\n0.669571 0.991038 0.287301 C\n0.117826 0.740815 0.341040 C\n0.834440 0.121069 0.037757 Se\n0.334440 0.378931 0.962243 Se\n0.334440 0.121069 0.462243 Se\n0.165560 0.878931 0.962243 Se\n0.665560 0.621069 0.037757 Se\n0.665560 0.878931 0.537757 Se\n0.834440 0.378931 0.537757 Se\n0.165560 0.621069 0.462243 Se\n0.581972 0.370142 0.538032 S\n0.418028 0.870142 0.961968 S\n0.631681 0.787145 0.088805 S\n0.868319 0.212855 0.588805 S\n0.918028 0.629858 0.038032 S\n0.368319 0.212855 0.911195 S\n0.631681 0.712855 0.588805 S\n0.081972 0.129858 0.461968 S\n0.131681 0.787145 0.411195 S\n0.918028 0.870142 0.538032 S\n0.081972 0.370142 0.961968 S\n0.581972 0.129858 0.038032 S\n0.868319 0.287145 0.088805 S\n0.368319 0.287145 0.411195 S\n0.131681 0.712855 0.911195 S\n0.418028 0.629858 0.461968 S\n0.172527 0.409700 0.537991 Br\n0.672527 0.409700 0.962009 Br\n0.827473 0.909700 0.962009 Br\n0.827473 0.590300 0.462009 Br\n0.327473 0.909700 0.537991 Br\n0.172527 0.090300 0.037991 Br\n0.672527 0.090300 0.462009 Br\n0.327473 0.590300 0.037991 Br\n0.392701 0.287649 0.790678 N\n0.368907 0.070472 0.656557 N\n0.131093 0.570472 0.656557 N\n0.392701 0.212351 0.290678 N\n0.521525 0.471901 0.650416 N\n0.631093 0.929528 0.343443 N\n0.868907 0.429528 0.343443 N\n0.631093 0.570472 0.843443 N\n0.021525 0.028099 0.349584 N\n0.607299 0.712351 0.209322 N\n0.107299 0.787649 0.790678 N\n0.978475 0.971901 0.650416 N\n0.107299 0.712351 0.290678 N\n0.368907 0.429528 0.156557 N\n0.892701 0.212351 0.209322 N\n0.868907 0.070472 0.843443 N\n0.607299 0.787649 0.709322 N\n0.892701 0.287649 0.709322 N\n0.021525 0.471901 0.849584 N\n0.521525 0.028099 0.150416 N\n0.478475 0.971901 0.849584 N\n0.978475 0.528099 0.150416 N\n0.478475 0.528099 0.349584 N\n0.131093 0.929528 0.156557 N\n",
"nsites": 176,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-S-Se",
"density": 1.8182402425448734,
"density_atomic": 0.07187692891700852,
"volume": 2448.6299380322084,
"volume_molar": 8.378405770443203,
"formula_full": "H80 C40 Se8 S16 Br8 N24",
"formula_reduced": "H10C5SeS2BrN3",
"formula_anonymous": "ABC2D3E5F10",
"energy": -980.09447108,
"energy_per_atom": -5.568718585681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -955.33447108,
"band_gap": 2.327,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0077746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.405000Z",
"spacegroup": 61
},
{
"id": "mp-746324",
"created_at": "2022-09-04T14:46:16.924738Z",
"structure_string": "V4 As6 H34 C8 N16 O34\n1.0\n8.679456 0.000000 0.000000\n3.857409 10.552024 0.000000\n1.613739 1.017428 12.487051\nV As H C N O\n4 6 34 8 16 34\ndirect\n0.269701 0.812257 0.622059 V\n0.730299 0.187743 0.377941 V\n0.222670 0.113071 0.592368 V\n0.777330 0.886929 0.407632 V\n0.042277 0.654260 0.543215 As\n0.957723 0.345740 0.456785 As\n0.827420 0.030351 0.601885 As\n0.172580 0.969649 0.398115 As\n0.127351 0.985235 0.827431 As\n0.872649 0.014765 0.172569 As\n0.195825 0.472715 0.467542 H\n0.804175 0.527285 0.532458 H\n0.804053 0.036198 0.785955 H\n0.195947 0.963802 0.214045 H\n0.173019 0.972069 0.006480 H\n0.826981 0.027931 0.993520 H\n0.278910 0.565671 0.732367 H\n0.721090 0.434329 0.267633 H\n0.986073 0.620175 0.950573 H\n0.013927 0.379825 0.049427 H\n0.083673 0.685055 0.836089 H\n0.916327 0.314945 0.163911 H\n0.513477 0.183631 0.768897 H\n0.486523 0.816369 0.231103 H\n0.337209 0.259688 0.859484 H\n0.662791 0.740312 0.140516 H\n0.595937 0.312668 0.628225 H\n0.404063 0.687332 0.371775 H\n0.494368 0.476963 0.621794 H\n0.505632 0.523037 0.378206 H\n0.443520 0.777999 0.929074 H\n0.556480 0.222001 0.070926 H\n0.509494 0.611098 0.955326 H\n0.490506 0.388902 0.044674 H\n0.576959 0.868652 0.783387 H\n0.423041 0.131348 0.216613 H\n0.727743 0.771131 0.699159 H\n0.272257 0.228869 0.300841 H\n0.813224 0.566937 0.727096 H\n0.186776 0.433063 0.272904 H\n0.860470 0.255476 0.828722 H\n0.139530 0.744524 0.171278 H\n0.920952 0.356499 0.729592 H\n0.079048 0.643501 0.270408 H\n0.407966 0.375463 0.745481 C\n0.592034 0.624537 0.254519 C\n0.171675 0.490601 0.868800 C\n0.828325 0.509399 0.131200 C\n0.633769 0.678407 0.827678 C\n0.366231 0.321593 0.172322 C\n0.737319 0.443907 0.846028 C\n0.262681 0.556093 0.153972 C\n0.285830 0.482889 0.778253 N\n0.714170 0.517111 0.221747 N\n0.071029 0.609044 0.884766 N\n0.928971 0.390956 0.115234 N\n0.423488 0.262550 0.796931 N\n0.576512 0.737450 0.203069 N\n0.510755 0.389827 0.661644 N\n0.489245 0.610173 0.338356 N\n0.523253 0.690342 0.911956 N\n0.476747 0.309658 0.088044 N\n0.654933 0.780206 0.769891 N\n0.345067 0.219794 0.230109 N\n0.735281 0.562982 0.796925 N\n0.264719 0.437018 0.203075 N\n0.850206 0.345552 0.798333 N\n0.149794 0.654448 0.201667 N\n0.225180 0.088901 0.441426 O\n0.774820 0.911099 0.558574 O\n0.356490 0.184543 0.580170 O\n0.643510 0.815457 0.419830 O\n0.262726 0.824503 0.467202 O\n0.737274 0.175497 0.532798 O\n0.019308 0.255027 0.575026 O\n0.980692 0.744973 0.424974 O\n0.348524 0.941463 0.609728 O\n0.651476 0.058537 0.390272 O\n0.227773 0.535320 0.504512 O\n0.772227 0.464680 0.495488 O\n0.429355 0.683653 0.634730 O\n0.570645 0.316347 0.365270 O\n0.031185 0.997185 0.612855 O\n0.968815 0.002815 0.387145 O\n0.176648 0.105023 0.746790 O\n0.823352 0.894977 0.253210 O\n0.097037 0.730418 0.635549 O\n0.902963 0.269582 0.364451 O\n0.897194 0.592818 0.602958 O\n0.102806 0.407182 0.397042 O\n0.202747 0.838660 0.774956 O\n0.797253 0.161340 0.225044 O\n0.721200 0.048106 0.730689 O\n0.278800 0.951894 0.269311 O\n0.246068 0.963239 0.936411 O\n0.753932 0.036761 0.063589 O\n0.923748 0.031429 0.871256 O\n0.076252 0.968571 0.128744 O\n0.166765 0.393388 0.927029 O\n0.833235 0.606612 0.072971 O\n0.643188 0.431892 0.926630 O\n0.356812 0.568108 0.073370 O\n",
"nsites": 102,
"nelements": 6,
"elements": [
"V",
"As",
"H",
"C",
"N",
"O"
],
"chemical_system": "As-C-H-N-O-V",
"density": 2.2530940472912553,
"density_atomic": 0.0891891469424058,
"volume": 1143.6369053497826,
"volume_molar": 6.752100414065871,
"formula_full": "V4 As6 H34 C8 N16 O34",
"formula_reduced": "V2As3H17C4N8O17",
"formula_anonymous": "A2B3C4D8E17F17",
"energy": -671.54675327,
"energy_per_atom": -6.58379169872549,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -635.61275327,
"band_gap": 2.2969,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.38e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.394000Z",
"spacegroup": 2
}
]
}