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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12097",
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"results": [
{
"id": "mp-776566",
"created_at": "2022-09-04T14:47:40.158592Z",
"structure_string": "Li4 Mn3 Nb1 Cr2 P6 O24\n1.0\n8.553471 0.000000 0.000000\n3.907179 7.695234 0.000000\n4.090170 2.601094 7.516355\nLi Mn Nb Cr P O\n4 3 1 2 6 24\ndirect\n0.256464 0.644344 0.844545 Li\n0.701359 0.357944 0.160790 Li\n0.360679 0.145802 0.695552 Li\n0.148766 0.704414 0.355678 Li\n0.847798 0.850927 0.846918 Mn\n0.653591 0.649747 0.647004 Mn\n0.341678 0.340289 0.341248 Mn\n0.152176 0.151407 0.152777 Nb\n0.992885 0.997260 0.999899 Cr\n0.506374 0.498511 0.497721 Cr\n0.253542 0.938604 0.557037 P\n0.749878 0.059412 0.452849 P\n0.430771 0.749206 0.045684 P\n0.067540 0.450393 0.756332 P\n0.940176 0.563699 0.254961 P\n0.569353 0.250283 0.950116 P\n0.902941 0.500853 0.700955 O\n0.694459 0.904012 0.476237 O\n0.940332 0.742267 0.093698 O\n0.432831 0.702225 0.899695 O\n0.003508 0.397703 0.187229 O\n0.749284 0.565845 0.395408 O\n0.756466 0.099318 0.924533 O\n0.549311 0.409306 0.777333 O\n0.817791 0.022403 0.598655 O\n0.399797 0.745414 0.567113 O\n0.899703 0.098616 0.258703 O\n0.590557 0.817460 0.990219 O\n0.402715 0.173277 0.011911 O\n0.104630 0.914383 0.740642 O\n0.593195 0.251580 0.431590 O\n0.188273 0.992824 0.395787 O\n0.423119 0.593432 0.230147 O\n0.232663 0.902963 0.090816 O\n0.255969 0.425913 0.600370 O\n0.054305 0.586753 0.827033 O\n0.540687 0.310360 0.099598 O\n0.087651 0.248499 0.904687 O\n0.323322 0.088405 0.528697 O\n0.083464 0.530947 0.332835 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Nb",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-Nb-O-P",
"density": 3.219839713970732,
"density_atomic": 0.0808515759760568,
"volume": 494.73370824392475,
"volume_molar": 7.448390074404218,
"formula_full": "Li4 Mn3 Nb1 Cr2 P6 O24",
"formula_reduced": "Li4Mn3NbCr2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -317.65732189,
"energy_per_atom": -7.941433047249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.16732189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0014011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.399000Z",
"spacegroup": 1
},
{
"id": "mp-561270",
"created_at": "2022-09-04T14:41:21.477931Z",
"structure_string": "Sn4 H16 C8 N4 O16 F4\n1.0\n9.841243 0.000000 0.000000\n0.000000 7.804601 0.000000\n0.000000 2.963073 8.126817\nSn H C N O F\n4 16 8 4 16 4\ndirect\n0.813159 0.005551 0.623128 Sn\n0.313159 0.494449 0.376872 Sn\n0.186841 0.994449 0.376872 Sn\n0.686841 0.505551 0.623128 Sn\n0.751756 0.721184 0.999793 H\n0.251756 0.778816 0.000207 H\n0.736969 0.028284 0.162584 H\n0.649758 0.542131 0.012082 H\n0.125916 0.831705 0.860289 H\n0.248244 0.278816 0.000207 H\n0.625916 0.668295 0.139711 H\n0.236969 0.471716 0.837416 H\n0.874084 0.168295 0.139711 H\n0.263031 0.971716 0.837416 H\n0.763031 0.528284 0.162584 H\n0.149758 0.957869 0.987918 H\n0.748244 0.221184 0.999793 H\n0.850242 0.042131 0.012082 H\n0.374084 0.331705 0.860289 H\n0.350242 0.457869 0.987918 H\n0.010423 0.622067 0.299490 C\n0.483956 0.930535 0.278914 C\n0.510423 0.877933 0.700510 C\n0.016044 0.430535 0.278914 C\n0.989577 0.377933 0.700510 C\n0.516044 0.069465 0.721086 C\n0.983956 0.569465 0.721086 C\n0.489577 0.122067 0.299490 C\n0.304937 0.385709 0.920974 N\n0.804937 0.114291 0.079026 N\n0.695063 0.614291 0.079026 N\n0.195063 0.885709 0.920974 N\n0.599375 0.202335 0.288285 O\n0.631500 0.152875 0.686750 O\n0.087515 0.630201 0.767474 O\n0.131500 0.347125 0.313250 O\n0.900625 0.702335 0.288285 O\n0.368500 0.847125 0.313250 O\n0.412485 0.130201 0.767474 O\n0.627945 0.817567 0.671777 O\n0.099375 0.297665 0.711715 O\n0.587515 0.869799 0.232526 O\n0.912485 0.369799 0.232526 O\n0.372055 0.182433 0.328223 O\n0.868500 0.652875 0.686750 O\n0.127945 0.682433 0.328223 O\n0.872055 0.317567 0.671777 O\n0.400625 0.797665 0.711715 O\n0.647977 0.407350 0.878036 F\n0.147977 0.092650 0.121964 F\n0.852023 0.907350 0.878036 F\n0.352023 0.592650 0.121964 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Sn",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Sn",
"density": 2.5939454268512394,
"density_atomic": 0.0833071356668582,
"volume": 624.196229815725,
"volume_molar": 7.2288414573300095,
"formula_full": "Sn4 H16 C8 N4 O16 F4",
"formula_reduced": "SnH4C2NO4F",
"formula_anonymous": "ABCD2E4F4",
"energy": -333.73819228,
"energy_per_atom": -6.41804215923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.45419228,
"band_gap": 2.5469,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.855000Z",
"spacegroup": 14
},
{
"id": "mp-600228",
"created_at": "2022-09-04T14:41:19.935989Z",
"structure_string": "H32 Ru4 C20 N4 Cl12 O12\n1.0\n9.998660 0.000000 0.000000\n0.000000 11.766379 0.000000\n0.000000 5.735877 10.305328\nH Ru C N Cl O\n32 4 20 4 12 12\ndirect\n0.656350 0.477433 0.538903 H\n0.386634 0.499226 0.325566 H\n0.269300 0.738686 0.621669 H\n0.613366 0.500774 0.674434 H\n0.572919 0.344243 0.349674 H\n0.724905 0.421821 0.360084 H\n0.927081 0.344243 0.849674 H\n0.393558 0.659276 0.308177 H\n0.427081 0.655757 0.650326 H\n0.653978 0.352150 0.156945 H\n0.153978 0.647850 0.343055 H\n0.730700 0.261314 0.378331 H\n0.156350 0.522567 0.961097 H\n0.846022 0.352150 0.656945 H\n0.224905 0.578179 0.139916 H\n0.149060 0.496963 0.360474 H\n0.346022 0.647850 0.843055 H\n0.843650 0.477433 0.038903 H\n0.775095 0.421821 0.860084 H\n0.275095 0.578179 0.639916 H\n0.106442 0.659276 0.808177 H\n0.886634 0.500774 0.174434 H\n0.072919 0.655757 0.150326 H\n0.343650 0.522567 0.461097 H\n0.893558 0.340724 0.191823 H\n0.649060 0.503037 0.139526 H\n0.769300 0.261314 0.878331 H\n0.850940 0.503037 0.639526 H\n0.113366 0.499226 0.825566 H\n0.350940 0.496963 0.860474 H\n0.230700 0.738686 0.121669 H\n0.606442 0.340724 0.691823 H\n0.373722 0.171633 0.137804 Ru\n0.626278 0.828367 0.862196 Ru\n0.126278 0.171633 0.637804 Ru\n0.873722 0.828367 0.362196 Ru\n0.879895 0.985923 0.368910 C\n0.365552 0.086606 0.321421 C\n0.813816 0.813586 0.879985 C\n0.865552 0.913394 0.178579 C\n0.158569 0.565576 0.855265 C\n0.634448 0.913394 0.678579 C\n0.680456 0.355931 0.329392 C\n0.620105 0.985923 0.868910 C\n0.319544 0.644069 0.670608 C\n0.658569 0.434424 0.644735 C\n0.186184 0.186414 0.120015 C\n0.686184 0.813586 0.379985 C\n0.379895 0.014077 0.131090 C\n0.313816 0.186414 0.620015 C\n0.819544 0.355931 0.829392 C\n0.841431 0.434424 0.144735 C\n0.120105 0.014077 0.631090 C\n0.341431 0.565576 0.355265 C\n0.180456 0.644069 0.170608 C\n0.134448 0.086606 0.821421 C\n0.301166 0.586319 0.813555 N\n0.801166 0.413681 0.686445 N\n0.198834 0.586319 0.313555 N\n0.698834 0.413681 0.186445 N\n0.380399 0.838012 0.846577 Cl\n0.121339 0.380282 0.634932 Cl\n0.619601 0.161988 0.153423 Cl\n0.878661 0.619718 0.365068 Cl\n0.109388 0.288838 0.400897 Cl\n0.119601 0.838012 0.346577 Cl\n0.890612 0.711162 0.599103 Cl\n0.880399 0.161988 0.653423 Cl\n0.378661 0.380282 0.134932 Cl\n0.609388 0.711162 0.099103 Cl\n0.621339 0.619718 0.865068 Cl\n0.390612 0.288838 0.900897 Cl\n0.928468 0.801104 0.892912 O\n0.613085 0.080455 0.875206 O\n0.862440 0.964100 0.066634 O\n0.137560 0.035900 0.933366 O\n0.637560 0.964100 0.566634 O\n0.386915 0.919545 0.124794 O\n0.362440 0.035900 0.433366 O\n0.886915 0.080455 0.375206 O\n0.428468 0.198896 0.607088 O\n0.571532 0.801104 0.392912 O\n0.113085 0.919545 0.624794 O\n0.071532 0.198896 0.107088 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"H",
"Ru",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ru",
"density": 1.849276845327579,
"density_atomic": 0.06928398088294947,
"volume": 1212.4014661038636,
"volume_molar": 8.691967007747424,
"formula_full": "H32 Ru4 C20 N4 Cl12 O12",
"formula_reduced": "H8RuC5N(ClO)3",
"formula_anonymous": "ABC3D3E5F8",
"energy": -506.47724627,
"energy_per_atom": -6.02949102702381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -489.42124627,
"band_gap": 3.2199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003731,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.310000Z",
"spacegroup": 14
},
{
"id": "mp-1234053",
"created_at": "2022-09-04T14:41:25.067674Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.161478 0.061976 -4.560640\n0.004231 12.908353 -0.165630\n0.302901 -0.176314 14.042970\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.276667 0.820902 0.001865 K\n0.780806 0.359505 0.485431 K\n0.734011 0.170075 0.010011 K\n0.248011 0.689026 0.483240 K\n0.367938 0.166800 0.530455 Mg\n0.475817 0.921279 0.758864 Zn\n0.540345 0.435854 0.769142 Zn\n0.511589 0.064273 0.239621 Zn\n0.476160 0.577321 0.238580 Zn\n0.832747 0.266608 0.817020 H\n0.170787 0.764895 0.702194 H\n0.179746 0.733411 0.199839 H\n0.727342 0.238063 0.262952 H\n0.988459 0.343389 0.936017 H\n0.021348 0.840476 0.584852 H\n0.027377 0.660841 0.074780 H\n0.924828 0.178599 0.390350 H\n0.937085 0.167218 0.709666 H\n0.080588 0.636229 0.782506 H\n0.063073 0.854287 0.273954 H\n0.922903 0.349887 0.220585 H\n0.806608 0.093970 0.738116 H\n0.364791 0.650116 0.844368 H\n0.343992 0.859970 0.331057 H\n0.634346 0.371624 0.138122 H\n0.356255 0.433621 0.552609 Br\n0.720681 0.883894 0.974892 Br\n0.711645 0.613592 0.458754 Br\n0.279479 0.086347 0.018105 Br\n0.250500 0.391581 0.802506 Br\n0.707431 0.902016 0.684502 Br\n0.724355 0.601288 0.176453 Br\n0.231304 0.077111 0.286467 Br\n0.274904 0.090045 0.714329 Br\n0.741080 0.603383 0.852566 Br\n0.740499 0.900262 0.322445 Br\n0.269443 0.409241 0.174165 Br\n0.188531 0.810556 0.650919 O\n0.817587 0.317107 0.866712 O\n0.733545 0.194925 0.323323 O\n0.196048 0.688673 0.145155 O\n0.208611 0.689098 0.810701 O\n0.793447 0.165279 0.709832 O\n0.758091 0.314935 0.171644 O\n0.211051 0.810347 0.305847 O\n",
"nsites": 45,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.6917224053875617,
"density_atomic": 0.047204090398919506,
"volume": 953.3072159574976,
"volume_molar": 12.757667204488376,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -184.40916232,
"energy_per_atom": -4.097981384888889,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.50516232,
"band_gap": 0.8253999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.574000Z",
"spacegroup": 1
},
{
"id": "mp-1197178",
"created_at": "2022-09-04T14:41:22.808371Z",
"structure_string": "In4 Si4 H44 C12 Br12 N4\n1.0\n11.378365 0.000000 0.000000\n0.000000 9.386194 0.000000\n0.000000 3.654236 13.307010\nIn Si H C Br N\n4 4 44 12 12 4\ndirect\n0.645936 0.973952 0.801685 In\n0.145936 0.026048 0.698315 In\n0.354064 0.026048 0.198315 In\n0.854064 0.973952 0.301686 In\n0.713761 0.650985 0.716292 Si\n0.213761 0.349015 0.783708 Si\n0.286239 0.349015 0.283708 Si\n0.786239 0.650985 0.216292 Si\n0.755638 0.906416 0.645116 H\n0.255638 0.093584 0.854884 H\n0.244362 0.093584 0.354884 H\n0.744362 0.906416 0.145116 H\n0.836022 0.844342 0.745553 H\n0.336022 0.155658 0.754447 H\n0.163978 0.155658 0.254447 H\n0.663978 0.844342 0.245553 H\n0.800776 0.530933 0.883133 H\n0.300776 0.469067 0.616867 H\n0.199224 0.469067 0.116867 H\n0.699224 0.530933 0.383133 H\n0.685575 0.424145 0.852136 H\n0.185575 0.575855 0.647864 H\n0.314425 0.575855 0.147864 H\n0.814425 0.424145 0.352136 H\n0.651032 0.580234 0.896435 H\n0.151032 0.419766 0.603565 H\n0.348968 0.419766 0.103565 H\n0.848968 0.580234 0.396435 H\n0.574207 0.732960 0.574299 H\n0.074207 0.267040 0.925701 H\n0.425793 0.267040 0.425701 H\n0.925793 0.732960 0.074299 H\n0.501185 0.714675 0.691234 H\n0.001185 0.285325 0.808766 H\n0.498815 0.285325 0.308766 H\n0.998815 0.714675 0.191234 H\n0.537743 0.554878 0.651400 H\n0.037743 0.445122 0.848600 H\n0.462257 0.445122 0.348600 H\n0.962257 0.554878 0.151400 H\n0.835024 0.659232 0.564556 H\n0.335024 0.340768 0.935444 H\n0.164976 0.340768 0.435444 H\n0.664976 0.659232 0.064556 H\n0.820671 0.475895 0.642894 H\n0.320671 0.524105 0.857106 H\n0.179329 0.524105 0.357106 H\n0.679329 0.475895 0.142894 H\n0.919940 0.601487 0.676106 H\n0.419940 0.398513 0.823894 H\n0.080060 0.398513 0.323894 H\n0.580060 0.601487 0.176106 H\n0.712677 0.537749 0.849524 C\n0.212677 0.462251 0.650476 C\n0.287323 0.462251 0.150476 C\n0.787323 0.537749 0.349524 C\n0.568223 0.665739 0.652535 C\n0.068223 0.334261 0.847465 C\n0.431777 0.334261 0.347465 C\n0.931777 0.665739 0.152535 C\n0.833401 0.592133 0.642909 C\n0.333401 0.407867 0.857091 C\n0.166599 0.407867 0.357091 C\n0.666599 0.592133 0.142909 C\n0.791152 0.025394 0.926553 Br\n0.291152 0.974606 0.573447 Br\n0.208848 0.974606 0.073447 Br\n0.708848 0.025394 0.426553 Br\n0.467565 0.834366 0.885039 Br\n0.967565 0.165634 0.614961 Br\n0.532435 0.165634 0.114961 Br\n0.032435 0.834366 0.385039 Br\n0.579409 0.204459 0.671739 Br\n0.079409 0.795541 0.828261 Br\n0.420591 0.795541 0.328261 Br\n0.920591 0.204459 0.171739 Br\n0.751850 0.841796 0.718051 N\n0.251850 0.158204 0.781949 N\n0.248150 0.158204 0.281949 N\n0.748150 0.841796 0.218051 N\n",
"nsites": 80,
"nelements": 6,
"elements": [
"In",
"Si",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-In-N-Si",
"density": 2.073907596035287,
"density_atomic": 0.0562911493763523,
"volume": 1421.1825639788356,
"volume_molar": 10.698201807422818,
"formula_full": "In4 Si4 H44 C12 Br12 N4",
"formula_reduced": "InSiH11C3Br3N",
"formula_anonymous": "ABCD3E3F11",
"energy": -386.31077061,
"energy_per_atom": -4.828884632625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.45877061,
"band_gap": 3.4543,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.535000Z",
"spacegroup": 14
},
{
"id": "mp-603946",
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"id": "mp-558106",
"created_at": "2022-09-04T14:41:23.700779Z",
"structure_string": "Sn1 H58 C16 S4 N22 O18\n1.0\n7.459739 0.000000 0.000000\n-2.751136 10.414028 0.000000\n-0.501676 -4.435458 15.647258\nSn H C S N O\n1 58 16 4 22 18\ndirect\n0.000000 0.500000 0.000000 Sn\n0.292636 0.276166 0.483202 H\n0.200585 0.754701 0.026576 H\n0.007731 0.252358 0.337625 H\n0.707364 0.723834 0.516798 H\n0.154931 0.896771 0.531387 H\n0.675776 0.488111 0.748966 H\n0.384251 0.955843 0.831748 H\n0.136457 0.392045 0.714550 H\n0.403492 0.743135 0.509720 H\n0.887865 0.946465 0.417384 H\n0.224661 0.389114 0.566480 H\n0.645884 0.410025 0.330964 H\n0.354116 0.589975 0.669036 H\n0.863543 0.607955 0.285450 H\n0.519347 0.991451 0.928368 H\n0.810742 0.599900 0.642055 H\n0.259394 0.845717 0.227804 H\n0.596508 0.256865 0.490280 H\n0.963733 0.975172 0.922323 H\n0.799415 0.245299 0.973424 H\n0.690316 0.690034 0.275365 H\n0.392277 0.308143 0.194548 H\n0.189258 0.400100 0.357945 H\n0.678739 0.780497 0.911070 H\n0.740606 0.154283 0.772196 H\n0.251730 0.305393 0.938063 H\n0.480653 0.008549 0.071632 H\n0.324224 0.511889 0.251034 H\n0.321261 0.219503 0.088930 H\n0.372079 0.258029 0.848831 H\n0.303814 0.648513 0.950285 H\n0.296600 0.742687 0.691557 H\n0.313016 0.050159 0.523327 H\n0.686984 0.949841 0.476673 H\n0.703400 0.257313 0.308443 H\n0.607723 0.691857 0.805452 H\n0.992269 0.747642 0.662375 H\n0.112135 0.053535 0.582616 H\n0.036267 0.024828 0.077677 H\n0.845069 0.103229 0.468613 H\n0.696186 0.351487 0.049715 H\n0.833345 0.444199 0.811926 H\n0.615749 0.044157 0.168252 H\n0.658592 0.338537 0.937945 H\n0.775339 0.610886 0.433520 H\n0.148746 0.846479 0.324259 H\n0.166655 0.555801 0.188074 H\n0.851254 0.153521 0.675741 H\n0.945169 0.094159 0.757106 H\n0.765857 0.369086 0.572457 H\n0.074184 0.944039 0.827516 H\n0.309684 0.309966 0.724635 H\n0.341408 0.661463 0.062055 H\n0.925816 0.055961 0.172484 H\n0.234143 0.630914 0.427543 H\n0.054831 0.905841 0.242894 H\n0.748270 0.694607 0.061937 H\n0.627921 0.741971 0.151169 H\n0.821018 0.642766 0.168117 C\n0.752297 0.999376 0.061008 C\n0.502405 0.394880 0.579133 C\n0.242295 0.661660 0.011123 C\n0.926639 0.425356 0.347648 C\n0.780291 0.997713 0.436350 C\n0.818178 0.102243 0.725709 C\n0.497595 0.605120 0.420867 C\n0.757705 0.338340 0.988877 C\n0.745473 0.602753 0.874301 C\n0.219709 0.002287 0.563650 C\n0.178982 0.357234 0.831883 C\n0.247703 0.000624 0.938992 C\n0.254527 0.397247 0.125699 C\n0.181822 0.897757 0.274291 C\n0.073361 0.574644 0.652352 C\n0.648632 0.987596 0.341057 S\n0.678106 0.936457 0.677992 S\n0.351368 0.012404 0.658943 S\n0.321894 0.063543 0.322008 S\n0.261919 0.503728 0.191850 N\n0.917211 0.024584 0.107819 N\n0.347399 0.308748 0.135115 N\n0.254705 0.641422 0.676626 N\n0.368966 0.665761 0.455697 N\n0.508598 0.945256 0.618431 N\n0.716363 0.691177 0.122000 N\n0.082789 0.975416 0.892181 N\n0.950263 0.646554 0.649187 N\n0.049737 0.353446 0.350813 N\n0.652601 0.691252 0.864885 N\n0.326356 0.348627 0.540006 N\n0.745295 0.358578 0.323374 N\n0.673644 0.651373 0.459994 N\n0.283637 0.308823 0.878000 N\n0.399553 0.993319 0.896355 N\n0.786922 0.644870 0.248508 N\n0.631034 0.334239 0.544303 N\n0.738081 0.496272 0.808150 N\n0.600447 0.006681 0.103645 N\n0.213078 0.355130 0.751492 N\n0.491402 0.054744 0.381569 N\n0.739479 0.966243 0.979543 O\n0.020292 0.447132 0.633249 O\n0.953301 0.595398 0.135856 O\n0.229346 0.932231 0.707148 O\n0.166086 0.379376 0.052416 O\n0.046699 0.404602 0.864144 O\n0.382633 0.122179 0.252467 O\n0.425421 0.153468 0.706372 O\n0.209616 0.130359 0.380668 O\n0.833914 0.620624 0.947584 O\n0.770654 0.067769 0.292852 O\n0.574579 0.846532 0.293628 O\n0.545976 0.491841 0.646995 O\n0.979708 0.552868 0.366751 O\n0.790384 0.869641 0.619332 O\n0.454024 0.508159 0.353005 O\n0.260521 0.033757 0.020457 O\n0.617367 0.877821 0.747533 O\n",
"nsites": 119,
"nelements": 6,
"elements": [
"Sn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Sn",
"density": 1.4941077156255083,
"density_atomic": 0.09789631493278812,
"volume": 1215.571802490225,
"volume_molar": 6.1515499987252555,
"formula_full": "Sn1 H58 C16 S4 N22 O18",
"formula_reduced": "SnH58C16S4(N11O9)2",
"formula_anonymous": "AB4C16D18E22F58",
"energy": -709.81339917,
"energy_per_atom": -5.964818480420169,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -697.44739917,
"band_gap": 4.7093,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.197000Z",
"spacegroup": 2
}
]
}