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Content-Type: application/json
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{
"id": "mp-1197282",
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"structure_string": "Cu8 Sn24 H216 C72 N8 Cl8\n1.0\n16.324049 0.000000 -0.000000\n-0.000000 16.324049 -0.000000\n-0.000000 -0.000000 16.324049\nCu Sn H C N Cl\n8 24 216 72 8 8\ndirect\n0.231179 0.731179 0.768821 Cu\n0.731179 0.768821 0.231179 Cu\n0.768821 0.231179 0.731179 Cu\n0.268821 0.268821 0.268821 Cu\n0.729906 0.729906 0.729906 Cu\n0.270094 0.229906 0.770094 Cu\n0.229906 0.770094 0.270094 Cu\n0.770094 0.270094 0.229906 Cu\n0.168918 0.544738 0.777463 Sn\n0.222537 0.668918 0.955262 Sn\n0.044738 0.722537 0.831082 Sn\n0.668918 0.955262 0.222537 Sn\n0.722537 0.831082 0.044738 Sn\n0.544738 0.777463 0.168918 Sn\n0.831082 0.044738 0.722537 Sn\n0.777463 0.168918 0.544738 Sn\n0.955262 0.222537 0.668918 Sn\n0.331082 0.455262 0.277463 Sn\n0.277463 0.331082 0.455262 Sn\n0.455262 0.277463 0.331082 Sn\n0.542171 0.718630 0.671095 Sn\n0.328905 0.042171 0.781370 Sn\n0.218630 0.828905 0.457829 Sn\n0.042171 0.781370 0.328905 Sn\n0.828905 0.457829 0.218630 Sn\n0.718630 0.671095 0.542171 Sn\n0.457829 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N\n0.663451 0.663451 0.663451 N\n0.336549 0.163451 0.836549 N\n0.163451 0.836549 0.336549 N\n0.836549 0.336549 0.163451 N\n0.305749 0.805749 0.694251 Cl\n0.805749 0.694251 0.305749 Cl\n0.694251 0.305749 0.805749 Cl\n0.194251 0.194251 0.194251 Cl\n0.804423 0.804423 0.804423 Cl\n0.195577 0.304423 0.695577 Cl\n0.304423 0.695577 0.195577 Cl\n0.695577 0.195577 0.304423 Cl\n",
"nsites": 336,
"nelements": 6,
"elements": [
"Cu",
"Sn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-Sn",
"density": 1.84592136413982,
"density_atomic": 0.07724237312902389,
"volume": 4349.944031869053,
"volume_molar": 7.796421207749216,
"formula_full": "Cu8 Sn24 H216 C72 N8 Cl8",
"formula_reduced": "CuSn3H27C9NCl",
"formula_anonymous": "ABCD3E9F27",
"energy": -1653.225451,
"energy_per_atom": -4.920313842261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1645.425451,
"band_gap": 2.8063,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.498000Z",
"spacegroup": 198
},
{
"id": "mp-1199781",
"created_at": "2022-09-04T14:46:52.498335Z",
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"nsites": 336,
"nelements": 3,
"elements": [
"Si",
"H",
"O"
],
"chemical_system": "H-O-Si",
"density": 1.6836701639352405,
"density_atomic": 0.06684092630427883,
"volume": 5026.860317142117,
"volume_molar": 9.009660836514307,
"formula_full": "Si96 H96 O144",
"formula_reduced": "Si2H2O3",
"formula_anonymous": "A2B2C3",
"energy": -2274.0172393000003,
"energy_per_atom": -6.76790845029762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2157.9052393,
"band_gap": 6.7783,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.423000Z",
"spacegroup": 61
},
{
"id": "mp-1199402",
"created_at": "2022-09-04T14:45:18.757889Z",
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"nsites": 336,
"nelements": 2,
"elements": [
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"chemical_system": "C-F",
"density": 1.9769796344258597,
"density_atomic": 0.08207222270331045,
"volume": 4093.9551645217857,
"volume_molar": 7.33761138865451,
"formula_full": "C216 F120",
"formula_reduced": "C9F5",
"formula_anonymous": "A5B9",
"energy": -2475.8787697400003,
"energy_per_atom": -7.368686814702381,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -2420.43876974,
"band_gap": 1.4988,
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"is_magnetic": false,
"total_magnetization": 0.0059739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.969000Z",
"spacegroup": 4
},
{
"id": "mp-1250551",
"created_at": "2022-09-04T14:45:23.568281Z",
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O\n0.406395 0.771489 0.337022 O\n0.906395 0.271489 0.337022 O\n0.599204 0.728503 0.837011 O\n0.099204 0.228503 0.837011 O\n0.406395 0.728511 0.837022 O\n0.906395 0.228511 0.837022 O\n0.406395 0.228511 0.662978 O\n0.906395 0.728511 0.662978 O\n0.599204 0.228503 0.662989 O\n0.099204 0.728503 0.662990 O\n0.406395 0.271489 0.162978 O\n0.906396 0.771489 0.162978 O\n0.599204 0.271497 0.162990 O\n0.099204 0.771497 0.162989 O\n0.502819 0.751005 0.460949 O\n0.002819 0.251005 0.460949 O\n0.502819 0.748995 0.960949 O\n0.002819 0.248995 0.960949 O\n0.502819 0.248996 0.539051 O\n0.002819 0.748995 0.539051 O\n0.502819 0.251005 0.039051 O\n0.002819 0.751005 0.039051 O\n0.502818 0.752021 0.604474 O\n0.002818 0.252021 0.604473 O\n0.502818 0.747979 0.104474 O\n0.002818 0.247979 0.104474 O\n0.502818 0.247979 0.395526 O\n0.002818 0.747979 0.395526 O\n0.502818 0.252021 0.895525 O\n0.002818 0.752021 0.895525 O\n0.502810 0.677138 0.358255 O\n0.002810 0.177138 0.358255 O\n0.502810 0.822862 0.858255 O\n0.002810 0.322862 0.858255 O\n0.502810 0.322862 0.641744 O\n0.002810 0.822862 0.641744 O\n0.502810 0.177138 0.141744 O\n0.002810 0.677138 0.141745 O\n0.502814 0.682623 0.216674 O\n0.002814 0.182623 0.216675 O\n0.502814 0.817377 0.716675 O\n0.002814 0.317377 0.716674 O\n0.502814 0.317377 0.783325 O\n0.002814 0.817377 0.783326 O\n0.502814 0.182623 0.283325 O\n0.002814 0.682623 0.283326 O\n",
"nsites": 336,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.80428980631645,
"density_atomic": 0.05425221158884641,
"volume": 6193.295907388916,
"volume_molar": 11.100267774591659,
"formula_full": "Si112 O224",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -2809.5443243400005,
"energy_per_atom": -8.361739060535715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2655.65632434,
"band_gap": 5.6892,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.105000Z",
"spacegroup": 64
},
{
"id": "mp-1199776",
"created_at": "2022-09-04T14:41:03.417288Z",
"structure_string": "Sn24 H224 C72 I8 N8\n1.0\n16.570500 -0.000000 0.000000\n0.000000 16.570500 -0.000000\n0.000000 -0.000000 16.570500\nSn H C I N\n24 224 72 8 8\ndirect\n0.536409 0.283729 0.834321 Sn\n0.165679 0.036409 0.216271 Sn\n0.783729 0.665679 0.463591 Sn\n0.036409 0.216271 0.165679 Sn\n0.665679 0.463591 0.783729 Sn\n0.283729 0.834321 0.536409 Sn\n0.463591 0.783729 0.665679 Sn\n0.834321 0.536409 0.283729 Sn\n0.216271 0.165679 0.036409 Sn\n0.963591 0.716271 0.334321 Sn\n0.334321 0.963591 0.716271 Sn\n0.716271 0.334321 0.963591 Sn\n0.462665 0.711989 0.178419 Sn\n0.821581 0.962665 0.788011 Sn\n0.211989 0.321581 0.537335 Sn\n0.962665 0.788011 0.821581 Sn\n0.321581 0.537335 0.211989 Sn\n0.711989 0.178419 0.462665 Sn\n0.537335 0.211989 0.321581 Sn\n0.178419 0.462665 0.711989 Sn\n0.788011 0.821581 0.962665 Sn\n0.037335 0.288011 0.678419 Sn\n0.678419 0.037335 0.288011 Sn\n0.288011 0.678419 0.037335 Sn\n0.691314 0.308686 0.808686 H\n0.191314 0.191314 0.191314 H\n0.808686 0.691314 0.308686 H\n0.308686 0.808686 0.691314 H\n0.305485 0.694515 0.194515 H\n0.805485 0.805485 0.805485 H\n0.194515 0.305485 0.694515 H\n0.694515 0.194515 0.305485 H\n0.548535 0.171953 0.716331 H\n0.283669 0.048535 0.328047 H\n0.671953 0.783669 0.451465 H\n0.048535 0.328047 0.283669 H\n0.783669 0.451465 0.671953 H\n0.171953 0.716331 0.548535 H\n0.451465 0.671953 0.783669 H\n0.716331 0.548535 0.171953 H\n0.328047 0.283669 0.048535 H\n0.951465 0.828047 0.216331 H\n0.216331 0.951465 0.828047 H\n0.828047 0.216331 0.951465 H\n0.581774 0.266324 0.676447 H\n0.323553 0.081774 0.233676 H\n0.766324 0.823553 0.418226 H\n0.081774 0.233676 0.323553 H\n0.823553 0.418226 0.766324 H\n0.266324 0.676447 0.581774 H\n0.418226 0.766324 0.823553 H\n0.676447 0.581774 0.266324 H\n0.233676 0.323553 0.081774 H\n0.918226 0.733676 0.176447 H\n0.176447 0.918226 0.733676 H\n0.733676 0.176447 0.918226 H\n0.475228 0.245684 0.687176 H\n0.312824 0.975228 0.254316 H\n0.745684 0.812824 0.524772 H\n0.975228 0.254316 0.312824 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"nsites": 336,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Sn",
"density": 1.8491950967028736,
"density_atomic": 0.07384692878807265,
"volume": 4549.952252777624,
"volume_molar": 8.154896701638677,
"formula_full": "Sn24 H224 C72 I8 N8",
"formula_reduced": "Sn3H28C9IN",
"formula_anonymous": "ABC3D9E28",
"energy": -1644.6256365800002,
"energy_per_atom": -4.894719156488096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1638.70563658,
"band_gap": 2.7628,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.555000Z",
"spacegroup": 198
},
{
"id": "mp-1199791",
"created_at": "2022-09-04T14:41:30.756789Z",
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0.685434 O\n0.677672 0.818733 0.814566 O\n0.177672 0.681267 0.185434 O\n0.322328 0.318733 0.685434 O\n0.822328 0.181267 0.314566 O\n0.301487 0.172735 0.067482 O\n0.801487 0.327265 0.932518 O\n0.698513 0.672735 0.432518 O\n0.198513 0.827265 0.567482 O\n0.698513 0.827265 0.932518 O\n0.198513 0.672735 0.067482 O\n0.301487 0.327265 0.567482 O\n0.801487 0.172735 0.432518 O\n0.098879 0.125668 0.137021 O\n0.598879 0.374332 0.862979 O\n0.901121 0.625668 0.362979 O\n0.401121 0.874332 0.637021 O\n0.901121 0.874332 0.862979 O\n0.401121 0.625668 0.137021 O\n0.098879 0.374332 0.637021 O\n0.598879 0.125668 0.362979 O\n",
"nsites": 344,
"nelements": 6,
"elements": [
"Be",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "Be-C-Cl-H-O-S",
"density": 1.2270542391383292,
"density_atomic": 0.08096487240324905,
"volume": 4248.756155468178,
"volume_molar": 7.437967332309829,
"formula_full": "Be8 H192 C64 S32 Cl16 O32",
"formula_reduced": "BeH24C8S4(ClO2)2",
"formula_anonymous": "AB2C4D4E8F24",
"energy": -1758.84253376,
"energy_per_atom": -5.112914342325581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1727.03453376,
"band_gap": 3.6696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0275353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.883000Z",
"spacegroup": 61
},
{
"id": "mp-1198755",
"created_at": "2022-09-04T14:47:38.558559Z",
"structure_string": "Cd8 Si24 As8 H216 C72 I16\n1.0\n15.974988 0.000000 0.000000\n0.000000 16.772455 0.000000\n0.000000 0.000000 19.225889\nCd Si As H C I\n8 24 8 216 72 16\ndirect\n0.304924 0.218742 0.329201 Cd\n0.195076 0.781258 0.829201 Cd\n0.804924 0.281258 0.670799 Cd\n0.695076 0.718742 0.170799 Cd\n0.134188 0.257999 0.171248 Cd\n0.365812 0.742001 0.671248 Cd\n0.634188 0.242001 0.828752 Cd\n0.865812 0.757999 0.328752 Cd\n0.550499 0.216356 0.398762 Si\n0.949501 0.783644 0.898762 Si\n0.050499 0.283644 0.601238 Si\n0.449501 0.716356 0.101238 Si\n0.425296 0.417319 0.410091 Si\n0.074704 0.582681 0.910091 Si\n0.925296 0.082681 0.589909 Si\n0.574704 0.917319 0.089909 Si\n0.501843 0.334578 0.228246 Si\n0.998157 0.665422 0.728246 Si\n0.001843 0.165422 0.771754 Si\n0.498157 0.834578 0.271754 Si\n0.998364 0.075589 0.087338 Si\n0.501636 0.924411 0.587338 Si\n0.498364 0.424411 0.912662 Si\n0.001636 0.575589 0.412662 Si\n0.888311 0.286454 0.103933 Si\n0.611689 0.713546 0.603933 Si\n0.388311 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"nsites": 344,
"nelements": 6,
"elements": [
"Cd",
"Si",
"As",
"H",
"C",
"I"
],
"chemical_system": "As-C-Cd-H-I-Si",
"density": 1.7038270802763547,
"density_atomic": 0.06677821960663781,
"volume": 5151.380225863436,
"volume_molar": 9.018121171055292,
"formula_full": "Cd8 Si24 As8 H216 C72 I16",
"formula_reduced": "CdSi3AsH27C9I2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -1687.21259428,
"energy_per_atom": -4.904687774069767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1681.14859428,
"band_gap": 3.2149,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.022565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.211000Z",
"spacegroup": 19
},
{
"id": "mp-1205257",
"created_at": "2022-09-04T14:41:29.404956Z",
"structure_string": "Cd8 Si24 P8 H216 C72 I16\n1.0\n15.867575 0.000000 0.000000\n0.000000 16.694187 0.000000\n0.000000 0.000000 19.045762\nCd Si P H C I\n8 24 8 216 72 16\ndirect\n0.309011 0.778552 0.329406 Cd\n0.190989 0.221448 0.829406 Cd\n0.809011 0.721448 0.670594 Cd\n0.690989 0.278552 0.170594 Cd\n0.130390 0.743345 0.171425 Cd\n0.369610 0.256655 0.671425 Cd\n0.630390 0.756655 0.828575 Cd\n0.869610 0.243345 0.328575 Cd\n0.547058 0.782703 0.396722 Si\n0.952942 0.217297 0.896722 Si\n0.047058 0.717297 0.603278 Si\n0.452942 0.282703 0.103278 Si\n0.500428 0.667262 0.231935 Si\n0.999572 0.332738 0.731935 Si\n0.000428 0.832738 0.768065 Si\n0.499572 0.167262 0.268065 Si\n0.427535 0.587651 0.408466 Si\n0.072465 0.412349 0.908466 Si\n0.927535 0.912349 0.591534 Si\n0.572465 0.087651 0.091534 Si\n0.997948 0.919322 0.090055 Si\n0.502052 0.080678 0.590055 Si\n0.497948 0.580678 0.909945 Si\n0.002052 0.419322 0.409945 Si\n0.929910 0.838896 0.268644 Si\n0.570090 0.161104 0.768644 Si\n0.429910 0.661104 0.731356 Si\n0.070090 0.338896 0.231356 Si\n0.892089 0.715542 0.106136 Si\n0.607911 0.284458 0.606136 Si\n0.392089 0.784458 0.893864 Si\n0.107911 0.215542 0.393864 Si\n0.450710 0.700774 0.341376 P\n0.049290 0.299226 0.841376 P\n0.950710 0.799226 0.658624 P\n0.549290 0.200774 0.158624 P\n0.981672 0.806954 0.159213 P\n0.518328 0.193046 0.659213 P\n0.481672 0.693046 0.840787 P\n0.018328 0.306954 0.340787 P\n0.458932 0.807846 0.502460 H\n0.041068 0.192154 0.002460 H\n0.958932 0.692154 0.497540 H\n0.541068 0.307846 0.997540 H\n0.568118 0.825522 0.518418 H\n0.931882 0.174478 0.018418 H\n0.068118 0.674478 0.481582 H\n0.431882 0.325522 0.981582 H\n0.529807 0.726078 0.518110 H\n0.970193 0.273922 0.018110 H\n0.029807 0.773922 0.481890 H\n0.470193 0.226078 0.981890 H\n0.670004 0.687634 0.403312 H\n0.829996 0.312366 0.903312 H\n0.170004 0.812366 0.596688 H\n0.329996 0.187634 0.096688 H\n0.700945 0.789450 0.407892 H\n0.799055 0.210550 0.907892 H\n0.200945 0.710550 0.592108 H\n0.299055 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"nsites": 344,
"nelements": 6,
"elements": [
"Cd",
"Si",
"P",
"H",
"C",
"I"
],
"chemical_system": "C-Cd-H-I-P-Si",
"density": 1.6239838971577456,
"density_atomic": 0.06818427953308358,
"volume": 5045.151204290255,
"volume_molar": 8.832154275499835,
"formula_full": "Cd8 Si24 P8 H216 C72 I16",
"formula_reduced": "CdSi3PH27C9I2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -1695.48390826,
"energy_per_atom": -4.928732291453488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1689.41990826,
"band_gap": 3.275,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0204598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.043000Z",
"spacegroup": 19
},
{
"id": "mp-1204629",
"created_at": "2022-09-04T14:39:13.258715Z",
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"formula_full": "P16 H216 C80 N32 Cl8",
"formula_reduced": "P2H27C10N4Cl",
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"energy": -1904.77709054,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:34:35.703000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:43:20.685891Z",
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{
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"elements": [
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],
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"density": 1.7156107918917545,
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"updated_at": "2021-11-28T01:35:55.944000Z",
"spacegroup": 148
},
{
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"nsites": 380,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9168823035689219,
"density_atomic": 0.08397318647213704,
"volume": 4525.254024105504,
"volume_molar": 7.171504396820995,
"formula_full": "Si44 H252 C84",
"formula_reduced": "Si11(H3C)21",
"formula_anonymous": "A11B21C63",
"energy": -1937.94044367,
"energy_per_atom": -5.099843272815789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1937.94044367,
"band_gap": 3.4006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.943000Z",
"spacegroup": 14
}
]
}