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{
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"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-1205257",
"created_at": "2022-09-04T14:41:29.404956Z",
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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-1199781",
"created_at": "2022-09-04T14:46:52.498335Z",
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O\n0.203685 0.386161 0.587243 O\n0.703685 0.613839 0.912757 O\n0.796315 0.113839 0.087243 O\n0.296315 0.886161 0.412757 O\n0.796315 0.613839 0.412757 O\n0.296315 0.386161 0.087243 O\n0.203685 0.886161 0.912757 O\n0.703685 0.113839 0.587243 O\n0.251505 0.714303 0.789361 O\n0.751505 0.285697 0.710639 O\n0.748495 0.785697 0.289361 O\n0.248495 0.214303 0.210639 O\n0.748495 0.285697 0.210639 O\n0.248495 0.714303 0.289361 O\n0.251505 0.214303 0.710639 O\n0.751505 0.785697 0.789361 O\n0.140417 0.596358 0.502236 O\n0.640417 0.403642 0.997764 O\n0.859583 0.903642 0.002236 O\n0.359583 0.096358 0.497764 O\n0.859583 0.403642 0.497764 O\n0.359583 0.596358 0.002236 O\n0.140417 0.096358 0.997764 O\n0.640417 0.903642 0.502236 O\n0.261434 0.472409 0.486975 O\n0.761434 0.527591 0.013025 O\n0.738566 0.027591 0.986975 O\n0.238566 0.972409 0.513025 O\n0.738566 0.527591 0.513025 O\n0.238566 0.472409 0.986975 O\n0.261434 0.972409 0.013025 O\n0.761434 0.027591 0.486975 O\n0.155886 0.574228 0.767184 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O\n0.628740 0.766343 0.072682 O\n0.128740 0.233657 0.427318 O\n0.628740 0.266343 0.427318 O\n0.128740 0.733657 0.072682 O\n0.371260 0.233657 0.927318 O\n0.871260 0.766343 0.572682 O\n0.440582 0.524632 0.671630 O\n0.940582 0.475368 0.828370 O\n0.559418 0.975368 0.171630 O\n0.059418 0.024632 0.328370 O\n0.559418 0.475368 0.328370 O\n0.059418 0.524632 0.171630 O\n0.440582 0.024632 0.828370 O\n0.940582 0.975368 0.671630 O\n",
"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-1202078",
"created_at": "2022-09-04T14:44:25.867171Z",
"structure_string": "Si24 Bi4 H216 C72 N16 Cl4\n1.0\n-0.000000 -9.410662 0.000000\n-8.880920 4.705332 0.083609\n-0.144637 0.000000 -47.740882\nSi Bi H C N Cl\n24 4 216 72 16 4\ndirect\n0.754136 0.575477 0.434351 Si\n0.178658 0.424523 0.065649 Si\n0.245864 0.424523 0.565649 Si\n0.821342 0.575477 0.934351 Si\n0.065388 0.005902 0.422420 Si\n0.059486 0.994098 0.077580 Si\n0.934612 0.994098 0.577580 Si\n0.940514 0.005902 0.922420 Si\n0.206739 0.816542 0.454342 Si\n0.390197 0.183458 0.045658 Si\n0.793261 0.183458 0.545658 Si\n0.609803 0.816542 0.954342 Si\n0.713379 0.396328 0.330772 Si\n0.317051 0.603672 0.169228 Si\n0.286621 0.603672 0.669228 Si\n0.682949 0.396328 0.830772 Si\n0.841916 0.800925 0.310542 Si\n0.040992 0.199075 0.189458 Si\n0.158084 0.199075 0.689458 Si\n0.959008 0.800925 0.810542 Si\n0.117525 0.714354 0.298663 Si\n0.403171 0.285646 0.201337 Si\n0.882475 0.285646 0.701337 Si\n0.596829 0.714354 0.798663 Si\n0.034211 0.674884 0.376524 Bi\n0.359328 0.325116 0.123476 Bi\n0.965789 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N\n0.875589 0.574241 0.338810 N\n0.301348 0.425759 0.161190 N\n0.124411 0.425759 0.661190 N\n0.698652 0.574241 0.838810 N\n0.944369 0.693182 0.317999 N\n0.251187 0.306818 0.182001 N\n0.055631 0.306818 0.682001 N\n0.748813 0.693182 0.817999 N\n0.100048 0.459370 0.387807 Cl\n0.640679 0.540630 0.112193 Cl\n0.899952 0.540630 0.612193 Cl\n0.359321 0.459370 0.887807 Cl\n",
"nsites": 336,
"nelements": 6,
"elements": [
"Si",
"Bi",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Bi-C-Cl-H-N-Si",
"density": 1.231180812606401,
"density_atomic": 0.08420896297499673,
"volume": 3990.074074416103,
"volume_molar": 7.151424916357288,
"formula_full": "Si24 Bi4 H216 C72 N16 Cl4",
"formula_reduced": "Si6BiH54C18N4Cl",
"formula_anonymous": "ABC4D6E18F54",
"energy": -1754.2271095899996,
"energy_per_atom": -5.220914016636904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1751.77110959,
"band_gap": 2.3435,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.550000Z",
"spacegroup": 15
},
{
"id": "mp-1197282",
"created_at": "2022-09-04T14:46:55.244825Z",
"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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"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-1250551",
"created_at": "2022-09-04T14:45:23.568281Z",
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"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",
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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-1199402",
"created_at": "2022-09-04T14:45:18.757889Z",
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"nsites": 328,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7887418798798134,
"density_atomic": 0.10352011691638087,
"volume": 3168.4662824032976,
"volume_molar": 5.817362788398344,
"formula_full": "Al8 Zn8 B40 H128 C32 N32 O80",
"formula_reduced": "AlZnB5H16C4(N2O5)2",
"formula_anonymous": "ABC4D4E5F10G16",
"energy": -2140.4298663,
"energy_per_atom": -6.5257008118902435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2073.9178663,
"band_gap": 4.4958,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.668000Z",
"spacegroup": 61
},
{
"id": "mp-1205289",
"created_at": "2022-09-04T14:43:53.217794Z",
"structure_string": "Rb8 Si16 B8 P8 H216 C72\n1.0\n0.000000 -14.253207 0.000000\n-15.454639 0.000000 6.689002\n0.043512 0.000000 -17.487956\nRb Si B P H C\n8 16 8 8 216 72\ndirect\n0.938475 0.933523 0.094156 Rb\n0.561525 0.433523 0.594156 Rb\n0.061525 0.066477 0.905844 Rb\n0.438475 0.566477 0.405844 Rb\n0.823755 0.758401 0.811290 Rb\n0.676245 0.258401 0.311290 Rb\n0.176245 0.241599 0.188710 Rb\n0.323755 0.741599 0.688710 Rb\n0.774884 0.937303 0.291139 Si\n0.725116 0.437303 0.791139 Si\n0.225116 0.062697 0.708861 Si\n0.274884 0.562697 0.208861 Si\n0.886421 0.765716 0.189111 Si\n0.613579 0.265716 0.689111 Si\n0.113579 0.234284 0.810889 Si\n0.386421 0.734284 0.310889 Si\n0.129448 0.632732 0.777055 Si\n0.370552 0.132732 0.277055 Si\n0.870552 0.367268 0.222945 Si\n0.629448 0.867268 0.722945 Si\n0.327313 0.629074 0.854098 Si\n0.172687 0.129074 0.354098 Si\n0.672687 0.370926 0.145902 Si\n0.827313 0.870926 0.645902 Si\n0.763931 0.807570 0.998343 B\n0.736069 0.307570 0.498343 B\n0.236069 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C\n0.374980 0.539381 0.131473 C\n0.857901 0.716312 0.266874 C\n0.642099 0.216312 0.766874 C\n0.142099 0.283688 0.733126 C\n0.357901 0.783688 0.233126 C\n0.900421 0.668914 0.086029 C\n0.599579 0.168914 0.586029 C\n0.099579 0.331086 0.913971 C\n0.400421 0.831086 0.413971 C\n0.011357 0.807822 0.214396 C\n0.488643 0.307822 0.714396 C\n0.988643 0.192178 0.785604 C\n0.511357 0.692178 0.285604 C\n0.034373 0.608632 0.840722 C\n0.465627 0.108632 0.340722 C\n0.965627 0.391368 0.159278 C\n0.534373 0.891368 0.659278 C\n0.163952 0.523236 0.694431 C\n0.336048 0.023236 0.194431 C\n0.836048 0.476764 0.305569 C\n0.663952 0.976764 0.805569 C\n0.066977 0.686225 0.713993 C\n0.433023 0.186225 0.213993 C\n0.933023 0.313775 0.286007 C\n0.566977 0.813775 0.786007 C\n0.288126 0.544024 0.892902 C\n0.211874 0.044024 0.392902 C\n0.711874 0.455976 0.107098 C\n0.788126 0.955976 0.607098 C\n0.396915 0.566972 0.754600 C\n0.103085 0.066972 0.254600 C\n0.603085 0.433028 0.245400 C\n0.896915 0.933028 0.745400 C\n0.423919 0.690832 0.929073 C\n0.076081 0.190832 0.429073 C\n0.576081 0.309168 0.070927 C\n0.923919 0.809168 0.570927 C\n",
"nsites": 328,
"nelements": 6,
"elements": [
"Rb",
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-P-Rb-Si",
"density": 1.1003357879944706,
"density_atomic": 0.08523761216568139,
"volume": 3848.0665010001335,
"volume_molar": 7.065121378921795,
"formula_full": "Rb8 Si16 B8 P8 H216 C72",
"formula_reduced": "RbSi2BP(H3C)9",
"formula_anonymous": "ABCD2E9F27",
"energy": -1655.91252405,
"energy_per_atom": -5.048513792835366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1655.91252405,
"band_gap": 2.6448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.055000Z",
"spacegroup": 14
}
]
}