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=94",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=92",
"results": [
{
"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-1205052",
"created_at": "2022-09-04T14:41:57.725380Z",
"structure_string": "Mo4 P8 C28 S2 N2 Cl8\n1.0\n8.776726 0.000000 0.000000\n-2.021549 9.460524 0.000000\n-3.900591 -3.813563 17.546370\nMo P C S N Cl\n4 8 28 2 2 8\ndirect\n0.853049 0.870007 0.750211 Mo\n0.146951 0.129993 0.249789 Mo\n0.739791 0.626728 0.807870 Mo\n0.260209 0.373272 0.192130 Mo\n0.776148 0.050843 0.672454 P\n0.223852 0.949157 0.327546 P\n0.818210 0.718174 0.602092 P\n0.181790 0.281826 0.397908 P\n0.664645 0.830854 0.895917 P\n0.335355 0.169146 0.104083 P\n0.499068 0.429815 0.779365 P\n0.500932 0.570185 0.220635 P\n0.871322 0.141924 0.865938 C\n0.128678 0.858076 0.134062 C\n0.884303 0.266841 0.907297 C\n0.115697 0.733159 0.092703 C\n0.573309 0.025723 0.612934 C\n0.426691 0.974277 0.387066 C\n0.550230 0.000491 0.534938 C\n0.449770 0.999509 0.465062 C\n0.702637 0.992864 0.572386 C\n0.297363 0.007136 0.427614 C\n0.841872 0.547287 0.558534 C\n0.158128 0.452713 0.441466 C\n0.966075 0.541220 0.523078 C\n0.033925 0.458780 0.476922 C\n0.971490 0.679508 0.560439 C\n0.028510 0.320492 0.439561 C\n0.663332 0.840952 0.004085 C\n0.336668 0.159048 0.995915 C\n0.516124 0.785141 0.954512 C\n0.483876 0.214859 0.045488 C\n0.449327 0.823780 0.888483 C\n0.550673 0.176220 0.111517 C\n0.302690 0.361241 0.714720 C\n0.697310 0.638759 0.285280 C\n0.348871 0.341734 0.821343 C\n0.651129 0.658266 0.178657 C\n0.223594 0.380663 0.773887 C\n0.776406 0.619337 0.226113 C\n0.588853 0.723132 0.720228 S\n0.411147 0.276868 0.279772 S\n0.856981 0.021028 0.823712 N\n0.143019 0.978972 0.176288 N\n0.021515 0.758851 0.831384 Cl\n0.978485 0.241149 0.168616 Cl\n0.076634 0.999832 0.707701 Cl\n0.923366 0.000168 0.292299 Cl\n0.816587 0.433560 0.741364 Cl\n0.183413 0.566440 0.258636 Cl\n0.774898 0.579528 0.931273 Cl\n0.225102 0.420472 0.068727 Cl\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Mo",
"P",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Mo-N-P-S",
"density": 1.5314033871926027,
"density_atomic": 0.03569178994597186,
"volume": 1456.9176855157602,
"volume_molar": 16.87262188059485,
"formula_full": "Mo4 P8 C28 S2 N2 Cl8",
"formula_reduced": "Mo2P4C14SNCl4",
"formula_anonymous": "ABC2D4E4F14",
"energy": -331.58517636,
"energy_per_atom": -6.376638006923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.94517636,
"band_gap": 0.2581,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8441005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.550000Z",
"spacegroup": 2
},
{
"id": "mp-1201772",
"created_at": "2022-09-04T14:47:24.559055Z",
"structure_string": "Mo4 H48 C16 S8 Br8 O16\n1.0\n13.214440 0.000000 0.000000\n0.000000 8.419507 0.000000\n0.000000 8.200172 13.325395\nMo H C S Br O\n4 48 16 8 8 16\ndirect\n0.763291 0.195329 0.554495 Mo\n0.736709 0.195329 0.054495 Mo\n0.236709 0.804671 0.445505 Mo\n0.263291 0.804671 0.945505 Mo\n0.436074 0.158304 0.415890 H\n0.063926 0.158304 0.915890 H\n0.563926 0.841696 0.584110 H\n0.936074 0.841696 0.084110 H\n0.421737 0.371311 0.296787 H\n0.078263 0.371311 0.796787 H\n0.578263 0.628689 0.703213 H\n0.921737 0.628689 0.203213 H\n0.508192 0.194317 0.309270 H\n0.991808 0.194317 0.809270 H\n0.491808 0.805683 0.690730 H\n0.008192 0.805683 0.190730 H\n0.655759 0.399715 0.235713 H\n0.844241 0.399715 0.735713 H\n0.344241 0.600285 0.764287 H\n0.155759 0.600285 0.264287 H\n0.578967 0.600715 0.205966 H\n0.921033 0.600715 0.705966 H\n0.421033 0.399285 0.794034 H\n0.078967 0.399285 0.294034 H\n0.698767 0.565078 0.268581 H\n0.801233 0.565078 0.768581 H\n0.301233 0.434922 0.731419 H\n0.198767 0.434922 0.231419 H\n0.608465 0.810395 0.405655 H\n0.891535 0.810395 0.905655 H\n0.391535 0.189605 0.594345 H\n0.108465 0.189605 0.094345 H\n0.706543 0.966905 0.398354 H\n0.793457 0.966905 0.898354 H\n0.293457 0.033095 0.601646 H\n0.206543 0.033095 0.101646 H\n0.707569 0.883215 0.312985 H\n0.792431 0.883215 0.812985 H\n0.292431 0.116785 0.687015 H\n0.207569 0.116785 0.187015 H\n0.888557 0.789963 0.350536 H\n0.611443 0.789963 0.850536 H\n0.111443 0.210037 0.649464 H\n0.388557 0.210037 0.149464 H\n0.900358 0.859340 0.441236 H\n0.599642 0.859340 0.941236 H\n0.099642 0.140660 0.558764 H\n0.400358 0.140660 0.058764 H\n0.938657 0.629092 0.474669 H\n0.561343 0.629092 0.974669 H\n0.061343 0.370908 0.525331 H\n0.438657 0.370908 0.025331 H\n0.475023 0.261165 0.346921 C\n0.024977 0.261165 0.846921 C\n0.524977 0.738835 0.653079 C\n0.975023 0.738835 0.153079 C\n0.633067 0.496613 0.259190 C\n0.866933 0.496613 0.759190 C\n0.366933 0.503387 0.740810 C\n0.133067 0.503387 0.240810 C\n0.688450 0.849598 0.388943 C\n0.811550 0.849598 0.888943 C\n0.311550 0.150402 0.611057 C\n0.188450 0.150402 0.111057 C\n0.885181 0.742573 0.430454 C\n0.614819 0.742573 0.930454 C\n0.114819 0.257427 0.569546 C\n0.385181 0.257427 0.069546 C\n0.571297 0.371706 0.378941 S\n0.928703 0.371706 0.878941 S\n0.428703 0.628294 0.621059 S\n0.071297 0.628294 0.121059 S\n0.761292 0.653332 0.478659 S\n0.738708 0.653332 0.978659 S\n0.238708 0.346668 0.521341 S\n0.261292 0.346668 0.021341 S\n0.609920 0.223967 0.647897 Br\n0.890080 0.223967 0.147897 Br\n0.390080 0.776033 0.352103 Br\n0.109920 0.776033 0.852103 Br\n0.883076 0.241019 0.413905 Br\n0.616924 0.241019 0.913905 Br\n0.116924 0.758981 0.586095 Br\n0.383076 0.758981 0.086095 Br\n0.757760 0.955126 0.616236 O\n0.742240 0.955126 0.116236 O\n0.242240 0.044874 0.383764 O\n0.257760 0.044874 0.883764 O\n0.852541 0.239573 0.620531 O\n0.647459 0.239573 0.120531 O\n0.147459 0.760427 0.379469 O\n0.352541 0.760427 0.879469 O\n0.739942 0.506103 0.450150 O\n0.760058 0.506103 0.950150 O\n0.260058 0.493897 0.549850 O\n0.239942 0.493897 0.049850 O\n0.644045 0.210954 0.448046 O\n0.855955 0.210954 0.948046 O\n0.355955 0.789046 0.551954 O\n0.144045 0.789046 0.051954 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"S",
"Br",
"O"
],
"chemical_system": "Br-C-H-Mo-O-S",
"density": 1.989252545245245,
"density_atomic": 0.06745039273787136,
"volume": 1482.5710561630729,
"volume_molar": 8.92825158691589,
"formula_full": "Mo4 H48 C16 S8 Br8 O16",
"formula_reduced": "MoH12C4S2(BrO2)2",
"formula_anonymous": "AB2C2D4E4F12",
"energy": -537.0475916600001,
"energy_per_atom": -5.370475916600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.9755916600001,
"band_gap": 2.5453,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.489000Z",
"spacegroup": 14
},
{
"id": "mp-600211",
"created_at": "2022-09-04T14:48:30.081068Z",
"structure_string": "Mo8 H104 C32 N8 O20 F24\n1.0\n11.005946 0.000000 0.000000\n0.000000 12.140280 0.000000\n0.000000 0.000000 14.092098\nMo H C N O F\n8 104 32 8 20 24\ndirect\n0.453995 0.253764 0.782867 Mo\n0.046005 0.753764 0.782867 Mo\n0.073799 0.245463 0.718241 Mo\n0.573799 0.245463 0.281759 Mo\n0.926201 0.745463 0.281759 Mo\n0.953995 0.253764 0.217133 Mo\n0.426201 0.745463 0.718241 Mo\n0.546005 0.753764 0.217133 Mo\n0.911486 0.116968 0.526636 H\n0.144253 0.049566 0.340076 H\n0.626136 0.485359 0.261474 H\n0.278894 0.370799 0.146716 H\n0.379643 0.120364 0.069243 H\n0.386399 0.515597 0.936349 H\n0.785406 0.388283 0.444746 H\n0.627900 0.476276 0.064164 H\n0.891983 0.621142 0.973865 H\n0.237728 0.615589 0.157634 H\n0.625111 0.368944 0.555867 H\n0.395568 0.475691 0.149614 H\n0.897293 0.009822 0.438368 H\n0.113601 0.015597 0.936349 H\n0.614230 0.382621 0.964702 H\n0.221106 0.870799 0.146716 H\n0.372100 0.976276 0.935836 H\n0.097710 0.472520 0.355430 H\n0.608249 0.875503 0.944882 H\n0.730868 0.386043 0.651759 H\n0.266170 0.865049 0.950542 H\n0.895568 0.475691 0.850386 H\n0.898178 0.414606 0.534238 H\n0.877148 0.010338 0.845713 H\n0.391751 0.375503 0.055118 H\n0.351734 0.648461 0.434856 H\n0.727448 0.120357 0.061260 H\n0.127176 0.012436 0.560711 H\n0.203190 0.626425 0.563560 H\n0.122852 0.510338 0.154287 H\n0.851734 0.648461 0.565144 H\n0.269132 0.886043 0.348241 H\n0.766170 0.865049 0.049458 H\n0.622852 0.510338 0.845713 H\n0.233830 0.365049 0.950542 H\n0.402290 0.972520 0.355430 H\n0.126136 0.485359 0.738526 H\n0.613601 0.015597 0.063651 H\n0.714594 0.888283 0.444746 H\n0.108249 0.875503 0.055118 H\n0.588514 0.616968 0.526636 H\n0.648266 0.148461 0.565144 H\n0.873864 0.985359 0.261474 H\n0.373864 0.985359 0.738526 H\n0.620357 0.620364 0.930757 H\n0.597710 0.472520 0.644570 H\n0.737728 0.615589 0.842366 H\n0.885770 0.882621 0.964702 H\n0.902290 0.972520 0.644570 H\n0.377148 0.010338 0.154287 H\n0.355747 0.549566 0.340076 H\n0.252950 0.418118 0.754545 H\n0.285406 0.388283 0.555254 H\n0.385770 0.882621 0.035298 H\n0.120357 0.620364 0.069243 H\n0.102707 0.509822 0.561632 H\n0.747050 0.918118 0.245455 H\n0.127900 0.476276 0.935836 H\n0.230868 0.386043 0.348241 H\n0.104432 0.975691 0.149614 H\n0.148266 0.148461 0.434856 H\n0.627176 0.012436 0.439289 H\n0.273550 0.139756 0.353795 H\n0.601822 0.914606 0.534238 H\n0.773550 0.139756 0.646205 H\n0.101822 0.914606 0.465762 H\n0.125111 0.368944 0.444133 H\n0.272552 0.620357 0.938740 H\n0.398178 0.414606 0.465762 H\n0.088514 0.616968 0.473364 H\n0.604432 0.975691 0.850386 H\n0.226450 0.639756 0.353795 H\n0.726450 0.639756 0.646205 H\n0.874889 0.868944 0.555867 H\n0.397293 0.009822 0.561632 H\n0.855747 0.549566 0.659924 H\n0.602707 0.509822 0.438368 H\n0.108017 0.121142 0.026135 H\n0.703190 0.626425 0.436440 H\n0.374889 0.868944 0.444133 H\n0.752950 0.418118 0.245455 H\n0.733830 0.365049 0.049458 H\n0.772552 0.620357 0.061260 H\n0.872100 0.976276 0.064164 H\n0.762272 0.115589 0.842366 H\n0.247050 0.918118 0.754545 H\n0.796810 0.126425 0.436440 H\n0.296810 0.126425 0.563560 H\n0.886399 0.515597 0.063651 H\n0.644253 0.049566 0.659924 H\n0.372824 0.512436 0.560711 H\n0.608017 0.121142 0.973865 H\n0.227448 0.120357 0.938740 H\n0.411486 0.116968 0.473364 H\n0.214594 0.888283 0.555254 H\n0.891751 0.375503 0.944882 H\n0.721106 0.870799 0.853284 H\n0.262272 0.115589 0.157634 H\n0.872824 0.512436 0.439289 H\n0.114230 0.382621 0.035298 H\n0.879643 0.120364 0.930757 H\n0.769132 0.886043 0.651759 H\n0.391983 0.621142 0.026135 H\n0.778894 0.370799 0.853284 H\n0.167460 0.428272 0.395860 C\n0.832531 0.569471 0.017510 C\n0.151147 0.570380 0.518394 C\n0.667469 0.069471 0.017510 C\n0.830891 0.451881 0.486737 C\n0.162713 0.924830 0.104327 C\n0.297397 0.592982 0.390695 C\n0.178740 0.566288 0.111557 C\n0.167469 0.069471 0.982490 C\n0.169109 0.951881 0.513263 C\n0.332540 0.928272 0.395860 C\n0.323350 0.925227 0.987219 C\n0.702603 0.092982 0.609305 C\n0.832540 0.928272 0.604140 C\n0.678740 0.566288 0.888443 C\n0.651147 0.570380 0.481606 C\n0.848853 0.070380 0.481606 C\n0.321260 0.066288 0.111557 C\n0.332531 0.569471 0.982490 C\n0.823350 0.925227 0.012781 C\n0.662713 0.924830 0.895673 C\n0.669109 0.951881 0.486737 C\n0.330891 0.451881 0.513263 C\n0.202603 0.092982 0.390695 C\n0.348853 0.070380 0.518394 C\n0.337287 0.424830 0.104327 C\n0.676650 0.425227 0.012781 C\n0.176650 0.425227 0.987219 C\n0.797397 0.592982 0.609305 C\n0.837287 0.424830 0.895673 C\n0.667460 0.428272 0.604140 C\n0.821260 0.066288 0.888443 C\n0.743483 0.998017 0.953621 N\n0.256517 0.498017 0.046379 N\n0.737174 0.510264 0.545763 N\n0.243483 0.998017 0.046379 N\n0.262826 0.010264 0.454237 N\n0.762826 0.010264 0.545763 N\n0.237174 0.510264 0.454237 N\n0.756517 0.498017 0.953621 N\n0.971145 0.609493 0.291788 O\n0.391759 0.769226 0.197495 O\n0.442392 0.318592 0.307132 O\n0.557608 0.818592 0.692868 O\n0.102481 0.887623 0.797335 O\n0.830005 0.914682 0.273139 O\n0.528855 0.109493 0.291788 O\n0.108241 0.269226 0.197495 O\n0.471145 0.609493 0.708212 O\n0.608241 0.269226 0.802505 O\n0.057608 0.818592 0.307132 O\n0.330005 0.914682 0.726861 O\n0.897519 0.387623 0.202665 O\n0.602481 0.887623 0.202665 O\n0.942392 0.318592 0.692868 O\n0.891759 0.769226 0.802505 O\n0.669995 0.414682 0.273139 O\n0.397519 0.387623 0.797335 O\n0.169995 0.414682 0.726861 O\n0.028855 0.109493 0.708212 O\n0.142948 0.254171 0.590341 F\n0.242177 0.708417 0.753908 F\n0.062028 0.257199 0.855581 F\n0.038335 0.586062 0.762376 F\n0.089860 0.707858 0.911660 F\n0.757823 0.208417 0.246092 F\n0.857052 0.754171 0.409659 F\n0.461665 0.086062 0.762376 F\n0.742177 0.708417 0.246092 F\n0.457148 0.255744 0.645530 F\n0.589860 0.707858 0.088340 F\n0.910140 0.207858 0.088340 F\n0.437972 0.757199 0.855581 F\n0.257823 0.208417 0.753908 F\n0.357052 0.754171 0.590341 F\n0.642948 0.254171 0.409659 F\n0.961665 0.086062 0.237624 F\n0.957148 0.255744 0.354470 F\n0.410140 0.207858 0.911660 F\n0.542852 0.755744 0.354470 F\n0.562028 0.257199 0.144419 F\n0.937972 0.757199 0.144419 F\n0.538335 0.586062 0.237624 F\n0.042852 0.755744 0.645530 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Mo-N-O",
"density": 1.8913947515491305,
"density_atomic": 0.10409367361987978,
"volume": 1882.9194242460471,
"volume_molar": 5.7853090880346185,
"formula_full": "Mo8 H104 C32 N8 O20 F24",
"formula_reduced": "Mo2H26C8N2O5F6",
"formula_anonymous": "A2B2C5D6E8F26",
"energy": -1111.35157296,
"energy_per_atom": -5.670161086530613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1058.01957296,
"band_gap": 3.8239,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.549000Z",
"spacegroup": 29
},
{
"id": "mp-1200993",
"created_at": "2022-09-04T14:39:25.523866Z",
"structure_string": "Mo2 H28 C12 N4 O8 F4\n1.0\n4.007747 6.393325 0.000000\n-4.007747 6.393325 0.000000\n0.000000 1.843575 11.590377\nMo H C N O F\n2 28 12 4 8 4\ndirect\n0.055517 0.944483 0.750000 Mo\n0.944483 0.055517 0.250000 Mo\n0.114363 0.763538 0.009474 H\n0.236462 0.885637 0.490526 H\n0.885637 0.236462 0.990526 H\n0.763538 0.114363 0.509474 H\n0.366019 0.298131 0.883260 H\n0.701869 0.633980 0.616740 H\n0.633981 0.701869 0.116740 H\n0.298131 0.366019 0.383260 H\n0.299649 0.176363 0.011566 H\n0.823637 0.700351 0.488434 H\n0.700351 0.823637 0.988434 H\n0.176363 0.299649 0.511566 H\n0.527877 0.199297 0.996968 H\n0.800703 0.472123 0.503032 H\n0.472123 0.800703 0.003032 H\n0.199297 0.527877 0.496968 H\n0.406028 0.379443 0.183680 H\n0.620557 0.593972 0.316320 H\n0.593972 0.620557 0.816320 H\n0.379442 0.406028 0.683680 H\n0.170350 0.375116 0.191652 H\n0.624884 0.829650 0.308348 H\n0.829650 0.624884 0.808348 H\n0.375116 0.170350 0.691652 H\n0.186681 0.605937 0.181229 H\n0.394063 0.813319 0.318771 H\n0.813319 0.394063 0.818771 H\n0.605937 0.186681 0.681229 H\n0.193038 0.630562 0.961848 C\n0.369438 0.806962 0.538152 C\n0.806962 0.369438 0.038152 C\n0.630562 0.193038 0.461848 C\n0.372928 0.272226 0.976613 C\n0.727774 0.627072 0.523387 C\n0.627072 0.727774 0.023387 C\n0.272226 0.372928 0.476613 C\n0.257487 0.455911 0.152990 C\n0.544089 0.742513 0.347010 C\n0.742513 0.544089 0.847010 C\n0.455911 0.257487 0.652990 C\n0.271864 0.461894 0.027079 N\n0.538106 0.728136 0.472921 N\n0.728136 0.538106 0.972921 N\n0.461894 0.271863 0.527079 N\n0.992294 0.149784 0.650767 O\n0.850216 0.007706 0.849233 O\n0.007706 0.850216 0.349233 O\n0.149784 0.992294 0.150767 O\n0.203699 0.643530 0.852454 O\n0.356470 0.796301 0.647546 O\n0.796301 0.356470 0.147546 O\n0.643530 0.203699 0.352454 O\n0.996519 0.780402 0.661765 F\n0.219598 0.003481 0.838235 F\n0.003481 0.219598 0.338235 F\n0.780402 0.996519 0.161765 F\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Mo-N-O",
"density": 1.7452211171642456,
"density_atomic": 0.0976502491444247,
"volume": 593.9564978909374,
"volume_molar": 6.167051095889428,
"formula_full": "Mo2 H28 C12 N4 O8 F4",
"formula_reduced": "MoH14C6N2(O2F)2",
"formula_anonymous": "AB2C2D4E6F14",
"energy": -350.62303479,
"energy_per_atom": -6.0452247377586215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.43103479,
"band_gap": 3.2581,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.150000Z",
"spacegroup": 15
},
{
"id": "mp-1203951",
"created_at": "2022-09-04T14:44:22.598926Z",
"structure_string": "Mo8 H72 C24 N4 Cl4 O28\n1.0\n9.124415 0.000000 0.000000\n0.000000 11.482364 0.000000\n-2.302868 0.000000 15.713140\nMo H C N Cl O\n8 72 24 4 4 28\ndirect\n0.851049 0.213394 0.545016 Mo\n0.148951 0.713394 0.954984 Mo\n0.148951 0.786606 0.454984 Mo\n0.851049 0.286606 0.045016 Mo\n0.072688 0.991959 0.619138 Mo\n0.927312 0.491959 0.880862 Mo\n0.927312 0.008041 0.380862 Mo\n0.072688 0.508041 0.119138 Mo\n0.761608 0.853342 0.517842 H\n0.238392 0.353342 0.982158 H\n0.238392 0.146658 0.482158 H\n0.761608 0.646658 0.017842 H\n0.692447 0.964556 0.580982 H\n0.307553 0.464556 0.919018 H\n0.307553 0.035444 0.419018 H\n0.692447 0.535444 0.080982 H\n0.638500 0.963393 0.467904 H\n0.361500 0.463393 0.032096 H\n0.361500 0.036607 0.532096 H\n0.638500 0.536607 0.967904 H\n0.887846 0.278147 0.312126 H\n0.112154 0.778147 0.187874 H\n0.112154 0.721853 0.687874 H\n0.887846 0.221853 0.812126 H\n0.983941 0.353058 0.402932 H\n0.016059 0.853058 0.097068 H\n0.016059 0.646942 0.597068 H\n0.983941 0.146942 0.902932 H\n0.080849 0.252393 0.344172 H\n0.919151 0.752393 0.155828 H\n0.919151 0.747607 0.655828 H\n0.080849 0.247607 0.844172 H\n0.575844 0.733605 0.848342 H\n0.424156 0.233605 0.651658 H\n0.424156 0.266395 0.151658 H\n0.575844 0.766395 0.348342 H\n0.496822 0.796477 0.748611 H\n0.503178 0.296477 0.751389 H\n0.503178 0.203523 0.251389 H\n0.496822 0.703523 0.248611 H\n0.694088 0.777355 0.773390 H\n0.305912 0.277355 0.726610 H\n0.305912 0.222645 0.226610 H\n0.694088 0.722645 0.273390 H\n0.476970 0.032686 0.901544 H\n0.523030 0.532686 0.598456 H\n0.523030 0.967314 0.098456 H\n0.476970 0.467314 0.401544 H\n0.371667 0.940276 0.823901 H\n0.628333 0.440276 0.676099 H\n0.628333 0.059724 0.176099 H\n0.371667 0.559724 0.323901 H\n0.452038 0.881054 0.924645 H\n0.547962 0.381054 0.575355 H\n0.547962 0.118946 0.075355 H\n0.452038 0.618946 0.424645 H\n0.746974 0.492877 0.435386 H\n0.253026 0.992877 0.064614 H\n0.253026 0.507123 0.564614 H\n0.746974 0.007123 0.935386 H\n0.836096 0.604278 0.381651 H\n0.163904 0.104278 0.118349 H\n0.163904 0.395722 0.618349 H\n0.836096 0.895722 0.881651 H\n0.716642 0.643609 0.456952 H\n0.283358 0.143609 0.043048 H\n0.283358 0.356391 0.543048 H\n0.716642 0.856391 0.956952 H\n0.730604 0.988591 0.747012 H\n0.269396 0.488591 0.752988 H\n0.269396 0.011409 0.252988 H\n0.730604 0.511409 0.247012 H\n0.531910 0.000074 0.720734 H\n0.468090 0.500074 0.779266 H\n0.468090 0.999926 0.279266 H\n0.531910 0.499926 0.220734 H\n0.630421 0.091799 0.801353 H\n0.369579 0.591799 0.698647 H\n0.369579 0.908201 0.198647 H\n0.630421 0.408201 0.301353 H\n0.729055 0.945326 0.519717 C\n0.270945 0.445326 0.980283 C\n0.270945 0.054674 0.480283 C\n0.729055 0.554674 0.019717 C\n0.975447 0.270933 0.367259 C\n0.024553 0.770933 0.132741 C\n0.024553 0.729067 0.632741 C\n0.975447 0.229067 0.867259 C\n0.592091 0.797244 0.799243 C\n0.407909 0.297244 0.700757 C\n0.407909 0.202756 0.200757 C\n0.592091 0.702756 0.299243 C\n0.466111 0.944533 0.874945 C\n0.533889 0.444533 0.625055 C\n0.533889 0.055467 0.125055 C\n0.466111 0.555467 0.374945 C\n0.735830 0.580544 0.408005 C\n0.264170 0.080544 0.091995 C\n0.264170 0.419456 0.591995 C\n0.735830 0.919456 0.908005 C\n0.626500 0.005565 0.771638 C\n0.373500 0.505565 0.728362 C\n0.373500 0.994435 0.228362 C\n0.626500 0.494435 0.271638 C\n0.605249 0.916576 0.838474 N\n0.394751 0.416576 0.661526 N\n0.394751 0.083424 0.161526 N\n0.605249 0.583424 0.338474 N\n0.620491 0.226225 0.443815 Cl\n0.379509 0.726225 0.056185 Cl\n0.379509 0.773775 0.556185 Cl\n0.620491 0.273775 0.943815 Cl\n0.889554 0.361216 0.543987 O\n0.110446 0.861216 0.956013 O\n0.110446 0.638784 0.456013 O\n0.889554 0.138784 0.043987 O\n0.751959 0.191915 0.628931 O\n0.248041 0.691915 0.871069 O\n0.248041 0.808085 0.371069 O\n0.751959 0.308085 0.128931 O\n0.248443 0.994515 0.678422 O\n0.751557 0.494515 0.821578 O\n0.751557 0.005485 0.321578 O\n0.248443 0.505485 0.178422 O\n0.952909 0.963105 0.691957 O\n0.047091 0.463105 0.808043 O\n0.047091 0.036895 0.308043 O\n0.952909 0.536895 0.191957 O\n0.043950 0.156763 0.598272 O\n0.956050 0.656763 0.901728 O\n0.956050 0.843237 0.401728 O\n0.043950 0.343237 0.098272 O\n0.855008 0.017378 0.510097 O\n0.144992 0.517378 0.989903 O\n0.144992 0.982622 0.489903 O\n0.855008 0.482622 0.010097 O\n0.942649 0.178590 0.422784 O\n0.057351 0.678590 0.077216 O\n0.057351 0.821410 0.577216 O\n0.942649 0.321410 0.922784 O\n",
"nsites": 140,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mo-N-O",
"density": 1.7895553124339918,
"density_atomic": 0.08504106995518596,
"volume": 1646.2633886635683,
"volume_molar": 7.081449896118999,
"formula_full": "Mo8 H72 C24 N4 Cl4 O28",
"formula_reduced": "Mo2H18C6NClO7",
"formula_anonymous": "ABC2D6E7F18",
"energy": -827.2419971900001,
"energy_per_atom": -5.9088714085000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -778.48999719,
"band_gap": 3.1916,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0854688,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.007000Z",
"spacegroup": 14
},
{
"id": "mp-1200340",
"created_at": "2022-09-04T14:42:26.962385Z",
"structure_string": "Mo4 H80 C28 N4 Cl4 O24\n1.0\n8.493418 0.000000 0.000000\n0.000000 12.190014 0.000000\n0.000000 0.000000 14.929551\nMo H C N Cl O\n4 80 28 4 4 24\ndirect\n0.751034 0.060076 0.023427 Mo\n0.748966 0.939924 0.523427 Mo\n0.251034 0.439924 0.976573 Mo\n0.248966 0.560076 0.476573 Mo\n0.659502 0.299622 0.986880 H\n0.840498 0.700378 0.486880 H\n0.159502 0.200378 0.013120 H\n0.340498 0.799622 0.513120 H\n0.848347 0.297551 0.985889 H\n0.651653 0.702449 0.485889 H\n0.348347 0.202449 0.014111 H\n0.151653 0.797551 0.514111 H\n0.617949 0.519844 0.807314 H\n0.882051 0.480156 0.307314 H\n0.117949 0.980156 0.192686 H\n0.382051 0.019844 0.692686 H\n0.817826 0.477280 0.803859 H\n0.682174 0.522720 0.303859 H\n0.317826 0.022720 0.196141 H\n0.182174 0.977280 0.696141 H\n0.689750 0.457399 0.655849 H\n0.810250 0.542601 0.155849 H\n0.189750 0.042601 0.344151 H\n0.310250 0.957399 0.844151 H\n0.843070 0.554632 0.646268 H\n0.656930 0.445368 0.146268 H\n0.343070 0.945368 0.353732 H\n0.156930 0.054632 0.853732 H\n0.642051 0.597738 0.650653 H\n0.857949 0.402262 0.150653 H\n0.142051 0.902262 0.349347 H\n0.357949 0.097738 0.849347 H\n0.021424 0.594342 0.810151 H\n0.478576 0.405658 0.310151 H\n0.521424 0.905658 0.189849 H\n0.978576 0.094342 0.689849 H\n0.953705 0.678356 0.720554 H\n0.546295 0.321644 0.220554 H\n0.453705 0.821644 0.279446 H\n0.046295 0.178356 0.779446 H\n0.150292 0.773789 0.809866 H\n0.349708 0.226211 0.309866 H\n0.650292 0.726211 0.190134 H\n0.849708 0.273789 0.690134 H\n0.039180 0.761804 0.909222 H\n0.460820 0.238196 0.409222 H\n0.539180 0.738196 0.090778 H\n0.960820 0.261804 0.590778 H\n0.969659 0.845825 0.819038 H\n0.530341 0.154175 0.319038 H\n0.469659 0.654175 0.180962 H\n0.030341 0.345825 0.680962 H\n0.729578 0.814464 0.825470 H\n0.770422 0.185536 0.325470 H\n0.229578 0.685536 0.174530 H\n0.270422 0.314464 0.674530 H\n0.702538 0.751344 0.719710 H\n0.797462 0.248656 0.219710 H\n0.202538 0.748656 0.280290 H\n0.297462 0.251344 0.780290 H\n0.451084 0.802075 0.786732 H\n0.048916 0.197925 0.286732 H\n0.951084 0.697925 0.213268 H\n0.548916 0.302075 0.713268 H\n0.485122 0.722895 0.884457 H\n0.014878 0.277105 0.384457 H\n0.985122 0.777105 0.115543 H\n0.514878 0.222895 0.615543 H\n0.455404 0.657604 0.778731 H\n0.044596 0.342396 0.278731 H\n0.955404 0.842396 0.221269 H\n0.544596 0.157604 0.721269 H\n0.863086 0.568975 0.940787 H\n0.636914 0.431025 0.440787 H\n0.363086 0.931025 0.059213 H\n0.136914 0.068975 0.559213 H\n0.658907 0.604327 0.938721 H\n0.841093 0.395673 0.438721 H\n0.158907 0.895673 0.061279 H\n0.341093 0.104327 0.561279 H\n0.803015 0.710170 0.953445 H\n0.696985 0.289830 0.453445 H\n0.303015 0.789830 0.046555 H\n0.196985 0.210170 0.546555 H\n0.733929 0.538622 0.778757 C\n0.766071 0.461378 0.278757 C\n0.233929 0.961378 0.221243 C\n0.266071 0.038622 0.721243 C\n0.728131 0.539234 0.677233 C\n0.771869 0.460766 0.177233 C\n0.228131 0.960766 0.322767 C\n0.271869 0.039234 0.822767 C\n0.955455 0.669081 0.793470 C\n0.544545 0.330919 0.293470 C\n0.455455 0.830919 0.206530 C\n0.044545 0.169081 0.706530 C\n0.029967 0.769148 0.836267 C\n0.470033 0.230852 0.336267 C\n0.529967 0.730852 0.163733 C\n0.970033 0.269148 0.663733 C\n0.682846 0.741480 0.791829 C\n0.817154 0.258520 0.291829 C\n0.182846 0.758520 0.208171 C\n0.317154 0.241480 0.708171 C\n0.509283 0.728172 0.812431 C\n0.990717 0.271828 0.312431 C\n0.009283 0.771828 0.187569 C\n0.490717 0.228172 0.687569 C\n0.777441 0.631738 0.920943 C\n0.722559 0.368262 0.420943 C\n0.277441 0.868262 0.079057 C\n0.222559 0.131738 0.579057 C\n0.786048 0.646336 0.821388 N\n0.713952 0.353664 0.321388 N\n0.286048 0.853664 0.178612 N\n0.213952 0.146336 0.678612 N\n0.745461 0.054476 0.861399 Cl\n0.754539 0.945524 0.361399 Cl\n0.245461 0.445524 0.138601 Cl\n0.254539 0.554476 0.638601 Cl\n0.521159 0.097076 0.023197 O\n0.978841 0.902924 0.523197 O\n0.021159 0.402924 0.976803 O\n0.478841 0.597076 0.476803 O\n0.591001 0.101479 0.113376 O\n0.908999 0.898521 0.613376 O\n0.091001 0.398521 0.886624 O\n0.408999 0.601479 0.386624 O\n0.918166 0.099069 0.109309 O\n0.581834 0.900931 0.609309 O\n0.418166 0.400931 0.890691 O\n0.081834 0.599069 0.390691 O\n0.981233 0.093841 0.017627 O\n0.518767 0.906159 0.517627 O\n0.481233 0.406159 0.982373 O\n0.018767 0.593841 0.482373 O\n0.748772 0.919409 0.033411 O\n0.751228 0.080591 0.533411 O\n0.248772 0.580591 0.966589 O\n0.251228 0.419409 0.466589 O\n0.753347 0.255220 0.000139 O\n0.746653 0.744780 0.500139 O\n0.253347 0.244780 0.999861 O\n0.246653 0.755220 0.499861 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mo-N-O",
"density": 1.485206425651182,
"density_atomic": 0.09315990623976186,
"volume": 1545.729335851767,
"volume_molar": 6.4643053037226785,
"formula_full": "Mo4 H80 C28 N4 Cl4 O24",
"formula_reduced": "MoH20C7NClO6",
"formula_anonymous": "ABCD6E7F20",
"energy": -805.5073640100001,
"energy_per_atom": -5.593801138958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -772.31136401,
"band_gap": 2.6576,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3149609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.554000Z",
"spacegroup": 19
},
{
"id": "mp-1181015",
"created_at": "2022-09-04T14:42:10.088627Z",
"structure_string": "Mo6 C14 Br6 N2 Cl6 O14\n1.0\n7.247982 0.000000 0.000000\n-3.520622 12.495649 0.000000\n-0.665620 -2.401166 14.255308\nMo C Br N Cl O\n6 14 6 2 6 14\ndirect\n0.248257 0.809554 0.728724 Mo\n0.751743 0.190446 0.271276 Mo\n0.347943 0.558277 0.706420 Mo\n0.652057 0.441723 0.293580 Mo\n0.397175 0.718981 0.929320 Mo\n0.602825 0.281019 0.070680 Mo\n0.945334 0.603814 0.620819 C\n0.054666 0.396186 0.379181 C\n0.178600 0.471947 0.903746 C\n0.821400 0.528053 0.096254 C\n0.063927 0.832988 0.943428 C\n0.936072 0.167012 0.056572 C\n0.956407 0.194458 0.635961 C\n0.043593 0.805542 0.364039 C\n0.755408 0.071060 0.631726 C\n0.244592 0.928940 0.368274 C\n0.913242 0.122397 0.707347 C\n0.086758 0.877603 0.292653 C\n0.757357 0.169690 0.590422 C\n0.242643 0.830310 0.409578 C\n0.429096 0.724086 0.604278 Br\n0.570904 0.275914 0.395722 Br\n0.516689 0.905355 0.867976 Br\n0.483311 0.094645 0.132024 Br\n0.632117 0.612959 0.860375 Br\n0.367883 0.387041 0.139625 Br\n0.764476 0.189729 0.698548 N\n0.235524 0.810271 0.301452 N\n0.207595 0.964900 0.672618 Cl\n0.792405 0.035100 0.327382 Cl\n0.429620 0.411530 0.609147 Cl\n0.570380 0.588470 0.390853 Cl\n0.561942 0.764470 0.084089 Cl\n0.438058 0.235530 0.915911 Cl\n0.955121 0.697361 0.640761 O\n0.044879 0.302639 0.359239 O\n0.939681 0.512355 0.602634 O\n0.060319 0.487645 0.397366 O\n0.138869 0.399037 0.841875 O\n0.861131 0.600963 0.158125 O\n0.217234 0.546772 0.966493 O\n0.782766 0.453228 0.033507 O\n0.134391 0.786852 0.993610 O\n0.865609 0.213148 0.006390 O\n0.998833 0.878591 0.892403 O\n0.001167 0.121409 0.107597 O\n0.232051 0.673651 0.798085 O\n0.767949 0.326349 0.201915 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Mo",
"C",
"Br",
"N",
"Cl",
"O"
],
"chemical_system": "Br-C-Cl-Mo-N-O",
"density": 2.1709646428935394,
"density_atomic": 0.037178229902463854,
"volume": 1291.0781423948044,
"volume_molar": 16.198029803460077,
"formula_full": "Mo6 C14 Br6 N2 Cl6 O14",
"formula_reduced": "Mo3C7Br3NCl3O7",
"formula_anonymous": "AB3C3D3E7F7",
"energy": -324.13024627,
"energy_per_atom": -6.752713463958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.69024627,
"band_gap": 0.3186,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0007979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.812000Z",
"spacegroup": 2
},
{
"id": "mp-729102",
"created_at": "2022-09-04T14:42:03.995463Z",
"structure_string": "Mo8 As4 H72 C24 N4 O48\n1.0\n10.538785 0.000000 0.000000\n0.000000 12.895597 0.000000\n0.000000 5.708202 13.208383\nMo As H C N O\n8 4 72 24 4 48\ndirect\n0.533450 0.208570 0.109714 Mo\n0.033450 0.291430 0.890286 Mo\n0.466550 0.791430 0.890286 Mo\n0.966550 0.708570 0.109714 Mo\n0.366449 0.032414 0.342675 Mo\n0.866449 0.467586 0.657325 Mo\n0.633551 0.967586 0.657325 Mo\n0.133551 0.532414 0.342675 Mo\n0.366687 0.967992 0.134073 As\n0.866687 0.532008 0.865927 As\n0.633313 0.032008 0.865927 As\n0.133313 0.467992 0.134073 As\n0.287364 0.974160 0.969385 H\n0.787364 0.525840 0.030615 H\n0.712636 0.025840 0.030615 H\n0.212636 0.474160 0.969385 H\n0.166744 0.922727 0.065710 H\n0.666744 0.577273 0.934290 H\n0.833256 0.077273 0.934290 H\n0.333256 0.422727 0.065710 H\n0.202306 0.071997 0.007719 H\n0.702306 0.428003 0.992281 H\n0.797694 0.928003 0.992281 H\n0.297694 0.571997 0.007719 H\n0.500155 0.813867 0.120603 H\n0.000155 0.686133 0.879397 H\n0.499845 0.186133 0.879397 H\n0.999845 0.313867 0.120603 H\n0.522917 0.824338 0.240664 H\n0.022917 0.675662 0.759336 H\n0.477083 0.175662 0.759336 H\n0.977083 0.324338 0.240664 H\n0.382164 0.757485 0.219122 H\n0.882164 0.742515 0.780878 H\n0.617836 0.242515 0.780878 H\n0.117836 0.257485 0.219122 H\n0.384041 0.443374 0.812132 H\n0.884041 0.056626 0.187868 H\n0.615959 0.556626 0.187868 H\n0.115959 0.943374 0.812132 H\n0.539234 0.452874 0.757566 H\n0.039234 0.047126 0.242434 H\n0.460766 0.547126 0.242434 H\n0.960766 0.952874 0.757566 H\n0.486542 0.561093 0.796161 H\n0.986542 0.938907 0.203839 H\n0.513458 0.438907 0.203839 H\n0.013458 0.061093 0.796161 H\n0.288851 0.424294 0.670129 H\n0.788851 0.075706 0.329871 H\n0.711149 0.575706 0.329871 H\n0.211149 0.924294 0.670129 H\n0.322197 0.521362 0.543169 H\n0.822197 0.978638 0.456831 H\n0.677803 0.478638 0.456831 H\n0.177803 0.021362 0.543169 H\n0.444875 0.427998 0.618461 H\n0.944875 0.072002 0.381539 H\n0.555125 0.572002 0.381539 H\n0.055125 0.927998 0.618461 H\n0.583159 0.592634 0.588928 H\n0.083159 0.907366 0.411072 H\n0.416841 0.407366 0.411072 H\n0.916841 0.092634 0.588928 H\n0.460568 0.690180 0.518489 H\n0.960568 0.809820 0.481511 H\n0.539432 0.309820 0.481511 H\n0.039432 0.190180 0.518489 H\n0.529851 0.701477 0.627830 H\n0.029851 0.798523 0.372170 H\n0.470149 0.298523 0.372170 H\n0.970149 0.201477 0.627830 H\n0.216298 0.576045 0.713246 H\n0.716298 0.923955 0.286754 H\n0.783702 0.423955 0.286754 H\n0.283702 0.076045 0.713246 H\n0.320513 0.692632 0.699150 H\n0.820513 0.807368 0.300850 H\n0.679487 0.307368 0.300850 H\n0.179487 0.192632 0.699150 H\n0.252733 0.680182 0.589622 H\n0.752733 0.819818 0.410378 H\n0.747267 0.319818 0.410378 H\n0.247267 0.180182 0.589622 H\n0.240761 0.986357 0.032241 C\n0.740761 0.513643 0.967759 C\n0.759239 0.013643 0.967759 C\n0.259239 0.486357 0.032241 C\n0.453104 0.824046 0.184402 C\n0.953104 0.675954 0.815598 C\n0.546896 0.175954 0.815598 C\n0.046896 0.324046 0.184402 C\n0.456597 0.500742 0.764491 C\n0.956597 0.999258 0.235509 C\n0.543403 0.499258 0.235509 C\n0.043403 0.000742 0.764491 C\n0.361538 0.478357 0.619455 C\n0.861538 0.021643 0.380545 C\n0.638462 0.521643 0.380545 C\n0.138462 0.978357 0.619455 C\n0.501421 0.642822 0.593595 C\n0.001421 0.857178 0.406405 C\n0.498579 0.357178 0.406405 C\n0.998579 0.142822 0.593595 C\n0.289513 0.633398 0.666343 C\n0.789513 0.866602 0.333657 C\n0.710487 0.366602 0.333657 C\n0.210487 0.133398 0.666343 C\n0.402090 0.564244 0.660288 N\n0.902090 0.935756 0.339712 N\n0.597910 0.435756 0.339712 N\n0.097910 0.064244 0.660288 N\n0.709003 0.158167 0.108274 O\n0.209003 0.341833 0.891726 O\n0.290997 0.841833 0.891726 O\n0.790997 0.658167 0.108274 O\n0.700206 0.246873 0.147873 O\n0.200206 0.253127 0.852127 O\n0.299794 0.753127 0.852127 O\n0.799794 0.746873 0.147873 O\n0.457495 0.285221 0.190023 O\n0.957495 0.214779 0.809977 O\n0.542505 0.714779 0.809977 O\n0.042505 0.785221 0.190023 O\n0.365108 0.204008 0.182153 O\n0.865108 0.295992 0.817847 O\n0.634892 0.795992 0.817847 O\n0.134892 0.704008 0.182153 O\n0.196369 0.092370 0.352086 O\n0.696369 0.407630 0.647914 O\n0.803631 0.907630 0.647914 O\n0.303631 0.592370 0.352086 O\n0.294998 0.131054 0.403632 O\n0.794998 0.368946 0.596368 O\n0.705002 0.868946 0.596368 O\n0.205002 0.631054 0.403632 O\n0.535109 0.087010 0.359157 O\n0.035109 0.412990 0.640843 O\n0.464891 0.912990 0.640843 O\n0.964891 0.587010 0.359157 O\n0.540806 0.047224 0.276766 O\n0.040806 0.452776 0.723234 O\n0.459194 0.952776 0.723234 O\n0.959194 0.547224 0.276766 O\n0.481697 0.071436 0.080979 O\n0.981697 0.428564 0.919021 O\n0.518303 0.928564 0.919021 O\n0.018303 0.571436 0.080979 O\n0.290420 0.987682 0.232502 O\n0.790420 0.512318 0.767498 O\n0.709580 0.012318 0.767498 O\n0.209580 0.487682 0.232502 O\n0.508923 0.308169 0.989439 O\n0.008923 0.191831 0.010561 O\n0.491077 0.691831 0.010561 O\n0.991077 0.808169 0.989439 O\n0.366199 0.899426 0.437376 O\n0.866199 0.600574 0.562624 O\n0.633801 0.100574 0.562624 O\n0.133801 0.399426 0.437376 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Mo",
"As",
"H",
"C",
"N",
"O"
],
"chemical_system": "As-C-H-Mo-N-O",
"density": 2.083253756976184,
"density_atomic": 0.08913296056419866,
"volume": 1795.0710824281311,
"volume_molar": 6.756356707867355,
"formula_full": "Mo8 As4 H72 C24 N4 O48",
"formula_reduced": "Mo2AsH18C6NO12",
"formula_anonymous": "ABC2D6E12F18",
"energy": -918.69134922,
"energy_per_atom": -5.741820932625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -883.9033492199999,
"band_gap": 2.7111,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.812000Z",
"spacegroup": 14
},
{
"id": "mp-1199595",
"created_at": "2022-09-04T14:40:55.204954Z",
"structure_string": "Mn1 Sn4 H24 C8 Se10 N2\n1.0\n-5.172472 5.172472 8.103365\n5.172472 -5.172472 8.103365\n5.172472 5.172472 -8.103365\nMn Sn H C Se N\n1 4 24 8 10 2\ndirect\n0.250000 0.750000 0.500000 Mn\n0.406897 0.667975 0.893342 Sn\n0.774633 0.513555 0.106658 Sn\n0.332025 0.225367 0.738922 Sn\n0.486445 0.593103 0.261078 Sn\n0.044542 0.791089 0.864292 H\n0.926796 0.180250 0.135708 H\n0.208911 0.073204 0.253454 H\n0.819750 0.955458 0.746546 H\n0.023569 0.822791 0.031354 H\n0.791436 0.992214 0.968646 H\n0.177209 0.208564 0.200778 H\n0.007786 0.976431 0.799222 H\n0.856706 0.773725 0.814197 H\n0.959527 0.042508 0.185803 H\n0.226275 0.040473 0.082981 H\n0.957492 0.143294 0.917019 H\n0.913426 0.135161 0.575221 H\n0.559940 0.338205 0.424779 H\n0.864839 0.440060 0.778265 H\n0.661795 0.086574 0.221735 H\n0.802311 0.177104 0.662168 H\n0.514936 0.140143 0.337832 H\n0.822896 0.485064 0.625207 H\n0.859857 0.197689 0.374793 H\n0.716135 0.024702 0.425178 H\n0.599524 0.290958 0.574822 H\n0.975298 0.400476 0.691433 H\n0.709042 0.283865 0.308567 H\n0.979876 0.833478 0.920988 C\n0.912489 0.058888 0.079012 C\n0.166522 0.087511 0.146399 C\n0.941112 0.020124 0.853601 C\n0.799429 0.137942 0.543938 C\n0.594004 0.255492 0.456062 C\n0.862058 0.405996 0.661488 C\n0.744508 0.200571 0.338512 C\n0.391612 0.770715 0.161461 Se\n0.609253 0.230150 0.838539 Se\n0.229285 0.390747 0.620897 Se\n0.769850 0.608388 0.379103 Se\n0.687172 0.687172 0.000000 Se\n0.312828 0.312828 0.000000 Se\n0.312583 0.847618 0.807269 Se\n0.040350 0.505314 0.192731 Se\n0.152382 0.959650 0.464964 Se\n0.494686 0.687417 0.535036 Se\n0.000000 0.000000 0.000000 N\n0.750000 0.250000 0.500000 N\n",
"nsites": 49,
"nelements": 6,
"elements": [
"Mn",
"Sn",
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-Mn-N-Se-Sn",
"density": 2.8103157444424074,
"density_atomic": 0.0565033751594813,
"volume": 867.2048326617136,
"volume_molar": 10.65801953069609,
"formula_full": "Mn1 Sn4 H24 C8 Se10 N2",
"formula_reduced": "MnSn4H24C8(Se5N)2",
"formula_anonymous": "AB2C4D8E10F24",
"energy": -247.96217121000004,
"energy_per_atom": -5.06045247367347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.52017121,
"band_gap": 0.9195,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9133892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.834000Z",
"spacegroup": 82
},
{
"id": "mp-1203956",
"created_at": "2022-09-04T14:42:17.974894Z",
"structure_string": "Mn4 Sn4 H64 C24 S12 O44\n1.0\n10.052437 0.000000 0.000000\n0.000000 10.836910 0.000000\n-1.789229 0.000000 16.087479\nMn Sn H C S O\n4 4 64 24 12 44\ndirect\n0.899311 0.727938 0.801637 Mn\n0.100689 0.227938 0.698363 Mn\n0.100689 0.272062 0.198363 Mn\n0.899311 0.772062 0.301637 Mn\n0.314248 0.748453 0.582334 Sn\n0.685752 0.248453 0.917666 Sn\n0.685752 0.251547 0.417666 Sn\n0.314248 0.751547 0.082334 Sn\n0.807626 0.974449 0.822641 H\n0.192374 0.474449 0.677359 H\n0.192374 0.025551 0.177359 H\n0.807626 0.525551 0.322641 H\n0.964518 0.963252 0.850606 H\n0.035482 0.463252 0.649394 H\n0.035482 0.036748 0.149394 H\n0.964518 0.536748 0.350606 H\n0.009734 0.772095 0.962369 H\n0.990266 0.272095 0.537631 H\n0.990266 0.227905 0.037631 H\n0.009734 0.727905 0.462369 H\n0.901773 0.666876 0.976961 H\n0.098227 0.166876 0.523039 H\n0.098227 0.333124 0.023039 H\n0.901773 0.833124 0.476961 H\n0.645422 0.668923 0.861064 H\n0.354578 0.168923 0.638936 H\n0.354578 0.331077 0.138936 H\n0.645422 0.831077 0.361064 H\n0.611950 0.729395 0.772601 H\n0.388050 0.229395 0.727399 H\n0.388050 0.270605 0.227399 H\n0.611950 0.770605 0.272601 H\n0.016863 0.494608 0.780903 H\n0.983137 0.994608 0.719097 H\n0.983137 0.505392 0.219097 H\n0.016863 0.005392 0.280903 H\n0.944649 0.487646 0.863788 H\n0.055351 0.987646 0.636212 H\n0.055351 0.512354 0.136212 H\n0.944649 0.012354 0.363788 H\n0.856183 0.656091 0.632919 H\n0.143817 0.156091 0.867081 H\n0.143817 0.343909 0.367081 H\n0.856183 0.843909 0.132919 H\n0.829984 0.800850 0.629803 H\n0.170016 0.300850 0.870197 H\n0.170016 0.199150 0.370197 H\n0.829984 0.699150 0.129803 H\n0.389938 0.005445 0.405912 H\n0.610062 0.505445 0.094088 H\n0.610062 0.994555 0.594088 H\n0.389938 0.494555 0.905912 H\n0.283503 0.948074 0.776814 H\n0.716497 0.448074 0.723186 H\n0.716497 0.051926 0.223186 H\n0.283503 0.551926 0.276814 H\n0.354191 0.817262 0.831081 H\n0.645809 0.317262 0.668919 H\n0.645809 0.182738 0.168919 H\n0.354191 0.682738 0.331081 H\n0.267637 0.376039 0.520473 H\n0.732363 0.876039 0.979527 H\n0.732363 0.623961 0.479527 H\n0.267637 0.123961 0.020473 H\n0.373324 0.470191 0.465647 H\n0.626676 0.970191 0.034353 H\n0.626676 0.529809 0.534353 H\n0.373324 0.029809 0.965647 H\n0.274435 0.889456 0.366309 H\n0.725565 0.389456 0.133691 H\n0.725565 0.110544 0.633691 H\n0.274435 0.610544 0.866309 H\n0.314855 0.851842 0.769311 C\n0.685145 0.351842 0.730689 C\n0.685145 0.148158 0.230689 C\n0.314855 0.648158 0.269311 C\n0.186975 0.781297 0.741025 C\n0.813025 0.281297 0.758975 C\n0.813025 0.218703 0.258975 C\n0.186975 0.718703 0.241025 C\n0.299366 0.471479 0.511125 C\n0.700634 0.971479 0.988875 C\n0.700634 0.528521 0.488875 C\n0.299366 0.028521 0.011125 C\n0.177015 0.541814 0.472001 C\n0.822985 0.041814 0.027999 C\n0.822985 0.458186 0.527999 C\n0.177015 0.958186 0.972001 C\n0.330822 0.926226 0.423128 C\n0.669178 0.426226 0.076872 C\n0.669178 0.073774 0.576872 C\n0.330822 0.573774 0.923128 C\n0.225870 0.974484 0.476021 C\n0.774130 0.474484 0.023979 C\n0.774130 0.025516 0.523979 C\n0.225870 0.525516 0.976021 C\n0.447995 0.848730 0.701917 S\n0.552005 0.348730 0.798083 S\n0.552005 0.151270 0.298083 S\n0.447995 0.651270 0.201917 S\n0.377987 0.529525 0.610164 S\n0.622013 0.029525 0.889836 S\n0.622013 0.470475 0.389836 S\n0.377987 0.970475 0.110164 S\n0.447551 0.809978 0.468437 S\n0.552449 0.309978 0.031563 S\n0.552449 0.190022 0.531563 S\n0.447551 0.690022 0.968437 S\n0.160572 0.742436 0.665822 O\n0.839428 0.242436 0.834178 O\n0.839428 0.257564 0.334178 O\n0.160572 0.757564 0.165822 O\n0.108187 0.765462 0.795387 O\n0.891813 0.265462 0.704613 O\n0.891813 0.234538 0.204613 O\n0.108187 0.734538 0.295387 O\n0.155872 0.653046 0.496662 O\n0.844128 0.153046 0.003338 O\n0.844128 0.346954 0.503338 O\n0.155872 0.846954 0.996662 O\n0.102217 0.488127 0.415771 O\n0.897783 0.988127 0.084229 O\n0.897783 0.511873 0.584229 O\n0.102217 0.011873 0.915771 O\n0.198789 0.914435 0.541117 O\n0.801211 0.414435 0.958883 O\n0.801211 0.085565 0.458883 O\n0.198789 0.585565 0.041117 O\n0.165367 0.072296 0.452391 O\n0.834633 0.572296 0.047609 O\n0.834633 0.927704 0.547609 O\n0.165367 0.427704 0.952391 O\n0.891471 0.937313 0.806539 O\n0.108529 0.437313 0.693461 O\n0.108529 0.062687 0.193461 O\n0.891471 0.562687 0.306539 O\n0.925064 0.732654 0.937951 O\n0.074936 0.232654 0.562049 O\n0.074936 0.267346 0.062049 O\n0.925064 0.767346 0.437951 O\n0.684752 0.691718 0.810772 O\n0.315248 0.191718 0.689228 O\n0.315248 0.308282 0.189228 O\n0.684752 0.808282 0.310772 O\n0.942901 0.527989 0.809597 O\n0.057099 0.027989 0.690403 O\n0.057099 0.472011 0.190403 O\n0.942901 0.972011 0.309597 O\n0.831529 0.727881 0.666315 O\n0.168471 0.227881 0.833685 O\n0.168471 0.272119 0.333685 O\n0.831529 0.772119 0.166315 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"Mn",
"Sn",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-Mn-O-S-Sn",
"density": 2.0239885040995644,
"density_atomic": 0.08673188161692781,
"volume": 1752.5274116771097,
"volume_molar": 6.943399183472383,
"formula_full": "Mn4 Sn4 H64 C24 S12 O44",
"formula_reduced": "MnSnH16C6S3O11",
"formula_anonymous": "ABC3D6E11F16",
"energy": -917.25923379,
"energy_per_atom": -6.034600222302632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -874.32323379,
"band_gap": 2.7708000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.3612534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.549000Z",
"spacegroup": 14
},
{
"id": "mp-726800",
"created_at": "2022-09-04T14:47:18.526337Z",
"structure_string": "Mn4 Si4 Sn1 B2 H2 O18\n1.0\n6.280666 0.000760 3.207083\n1.896679 7.216660 0.005833\n-0.012904 0.001210 7.774642\nMn Si Sn B H O\n4 4 1 2 2 18\ndirect\n0.694323 0.711156 0.264129 Mn\n0.305693 0.288812 0.735895 Mn\n0.190094 0.722702 0.264661 Mn\n0.809831 0.277367 0.735328 Mn\n0.924995 0.674164 0.758610 Si\n0.075013 0.325831 0.241390 Si\n0.469206 0.676501 0.776474 Si\n0.530799 0.323500 0.223524 Si\n0.999998 0.000000 0.999996 Sn\n0.250583 0.876373 0.569654 B\n0.749418 0.123626 0.430345 B\n0.671422 0.954225 0.660089 H\n0.328581 0.045773 0.339911 H\n0.143016 0.043656 0.708727 O\n0.856990 0.956339 0.291274 O\n0.876937 0.779656 0.965276 O\n0.123069 0.220340 0.034725 O\n0.435133 0.750783 0.589564 O\n0.564875 0.249211 0.410437 O\n0.273645 0.804779 0.977911 O\n0.726361 0.195219 0.022085 O\n0.090751 0.770017 0.578513 O\n0.909254 0.229979 0.421486 O\n0.698629 0.730288 0.736154 O\n0.301375 0.269707 0.263841 O\n0.014137 0.451432 0.735590 O\n0.985865 0.548564 0.264410 O\n0.491092 0.457637 0.789951 O\n0.508909 0.542364 0.210049 O\n0.354371 0.913922 0.361844 O\n0.645633 0.086075 0.638155 O\n",
"nsites": 31,
"nelements": 6,
"elements": [
"Mn",
"Si",
"Sn",
"B",
"H",
"O"
],
"chemical_system": "B-H-Mn-O-Si-Sn",
"density": 3.589750987024499,
"density_atomic": 0.08789743984069025,
"volume": 352.68376480800765,
"volume_molar": 6.851326694969536,
"formula_full": "Mn4 Si4 Sn1 B2 H2 O18",
"formula_reduced": "Mn4Si4SnB2(HO9)2",
"formula_anonymous": "AB2C2D4E4F18",
"energy": -252.51436211,
"energy_per_atom": -8.145624584193548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.47636211,
"band_gap": 2.7959000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.499000Z",
"spacegroup": 2
}
]
}