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{
"id": "mp-662643",
"created_at": "2022-09-04T14:41:09.058125Z",
"structure_string": "P32 C16 N48 Cl80\n1.0\n7.939501 0.000000 0.000000\n0.000000 17.143377 0.000000\n0.000000 0.000000 29.862452\nP C N Cl\n32 16 48 80\ndirect\n0.734365 0.613294 0.773507 P\n0.258683 0.335192 0.539732 P\n0.233637 0.527944 0.685446 P\n0.234365 0.386706 0.726493 P\n0.765635 0.613294 0.273507 P\n0.758683 0.664808 0.960268 P\n0.719872 0.666465 0.550840 P\n0.241317 0.335192 0.039732 P\n0.733637 0.972056 0.685446 P\n0.766363 0.972056 0.185446 P\n0.780128 0.666465 0.050840 P\n0.258683 0.835192 0.960268 P\n0.219872 0.333535 0.949160 P\n0.266363 0.027944 0.314554 P\n0.266363 0.527944 0.185446 P\n0.758683 0.164808 0.539732 P\n0.265635 0.386706 0.226493 P\n0.733637 0.472056 0.814554 P\n0.280128 0.333535 0.449160 P\n0.719872 0.166465 0.949160 P\n0.241317 0.835192 0.460268 P\n0.765635 0.113294 0.226493 P\n0.780128 0.166465 0.449160 P\n0.734365 0.113294 0.726493 P\n0.280128 0.833535 0.050840 P\n0.741317 0.664808 0.460268 P\n0.265635 0.886706 0.273507 P\n0.233637 0.027944 0.814554 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N\n0.545650 0.496225 0.830706 N\n0.454350 0.503775 0.169294 N\n0.282592 0.573045 0.498667 Cl\n0.719167 0.366599 0.785571 Cl\n0.857327 0.093483 0.911113 Cl\n0.721224 0.917708 0.338360 Cl\n0.375511 0.796358 0.794202 Cl\n0.219167 0.633401 0.714429 Cl\n0.217299 0.866616 0.707390 Cl\n0.642673 0.093483 0.411113 Cl\n0.372795 0.050262 0.869179 Cl\n0.875511 0.703642 0.794202 Cl\n0.282701 0.366616 0.292610 Cl\n0.601036 0.589995 0.929517 Cl\n0.721224 0.417708 0.161640 Cl\n0.693104 0.258576 0.908342 Cl\n0.101036 0.410005 0.570483 Cl\n0.782701 0.133384 0.292610 Cl\n0.398964 0.410005 0.070483 Cl\n0.221224 0.582292 0.338360 Cl\n0.280833 0.633401 0.214429 Cl\n0.778776 0.917708 0.838360 Cl\n0.765400 0.754436 0.917325 Cl\n0.719167 0.866599 0.714429 Cl\n0.898964 0.089995 0.070483 Cl\n0.872795 0.949738 0.630821 Cl\n0.717299 0.633384 0.707390 Cl\n0.219167 0.133401 0.785571 Cl\n0.357327 0.906517 0.588887 Cl\n0.782592 0.926955 0.498667 Cl\n0.778776 0.417708 0.661640 Cl\n0.780833 0.866599 0.214429 Cl\n0.601036 0.089995 0.570483 Cl\n0.306896 0.241424 0.408342 Cl\n0.642673 0.593483 0.088887 Cl\n0.375511 0.296358 0.705798 Cl\n0.782592 0.426955 0.001333 Cl\n0.124489 0.296358 0.205798 Cl\n0.372795 0.550262 0.630821 Cl\n0.234600 0.745564 0.417325 Cl\n0.398964 0.910005 0.429517 Cl\n0.734600 0.754436 0.417325 Cl\n0.875511 0.203642 0.705798 Cl\n0.627205 0.449738 0.369179 Cl\n0.234600 0.245564 0.082675 Cl\n0.142673 0.906517 0.088887 Cl\n0.624489 0.203642 0.205798 Cl\n0.217299 0.366616 0.792610 Cl\n0.357327 0.406517 0.911113 Cl\n0.282592 0.073045 0.001333 Cl\n0.734600 0.254436 0.082675 Cl\n0.282701 0.866616 0.207390 Cl\n0.142673 0.406517 0.411113 Cl\n0.806896 0.758576 0.091658 Cl\n0.717299 0.133384 0.792610 Cl\n0.217408 0.073045 0.501333 Cl\n0.193104 0.741424 0.591658 Cl\n0.872795 0.449738 0.869179 Cl\n0.217408 0.573045 0.998667 Cl\n0.124489 0.796358 0.294202 Cl\n0.806896 0.258576 0.408342 Cl\n0.278776 0.082292 0.661640 Cl\n0.221224 0.082292 0.161640 Cl\n0.278776 0.582292 0.838360 Cl\n0.857327 0.593483 0.588887 Cl\n0.765400 0.254436 0.582675 Cl\n0.780833 0.366599 0.285571 Cl\n0.898964 0.589995 0.429517 Cl\n0.693104 0.758576 0.591658 Cl\n0.265400 0.745564 0.917325 Cl\n0.265400 0.245564 0.582675 Cl\n0.306896 0.741424 0.091658 Cl\n0.193104 0.241424 0.908342 Cl\n0.627205 0.949738 0.130821 Cl\n0.127205 0.050262 0.369179 Cl\n0.280833 0.133401 0.285571 Cl\n0.624489 0.703642 0.294202 Cl\n0.782701 0.633384 0.207390 Cl\n0.127205 0.550262 0.130821 Cl\n0.101036 0.910005 0.929517 Cl\n0.717408 0.426955 0.501333 Cl\n0.717408 0.926955 0.998667 Cl\n",
"nsites": 176,
"nelements": 4,
"elements": [
"P",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-P",
"density": 1.9168236785638897,
"density_atomic": 0.043300969433977876,
"volume": 4064.5741261832904,
"volume_molar": 13.907634953028284,
"formula_full": "P32 C16 N48 Cl80",
"formula_reduced": "P2CN3Cl5",
"formula_anonymous": "AB2C3D5",
"energy": -999.08389054,
"energy_per_atom": -5.676613014431818,
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"total_magnetization": 3.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.845000Z",
"spacegroup": 61
},
{
"id": "mp-1214425",
"created_at": "2022-09-04T14:40:06.741739Z",
"structure_string": "C96 Br8 F72\n1.0\n8.068312 0.000000 0.000000\n-0.000000 12.717578 0.000000\n0.000000 0.000000 23.685576\nC Br F\n96 8 72\ndirect\n0.176523 0.100082 0.038943 C\n0.823477 0.899918 0.961057 C\n0.323477 0.899918 0.538943 C\n0.823477 0.600082 0.461057 C\n0.676523 0.100082 0.461057 C\n0.176523 0.399918 0.538943 C\n0.676523 0.399918 0.961057 C\n0.323477 0.600082 0.038943 C\n0.386456 0.047371 0.104478 C\n0.613544 0.952629 0.895522 C\n0.113544 0.952629 0.604478 C\n0.613544 0.547371 0.395522 C\n0.886456 0.047371 0.395522 C\n0.386456 0.452629 0.604478 C\n0.886456 0.452629 0.895522 C\n0.113544 0.547371 0.104478 C\n0.087643 0.015472 0.130224 C\n0.912357 0.984528 0.869776 C\n0.412357 0.984528 0.630224 C\n0.912357 0.515472 0.369776 C\n0.587643 0.015472 0.369776 C\n0.087643 0.484528 0.630224 C\n0.587643 0.484528 0.869776 C\n0.412357 0.515472 0.130224 C\n0.445506 0.407756 0.132564 C\n0.554494 0.592244 0.867436 C\n0.054494 0.592244 0.632564 C\n0.554494 0.907756 0.367436 C\n0.945506 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"nsites": 176,
"nelements": 3,
"elements": [
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"Br",
"F"
],
"chemical_system": "Br-C-F",
"density": 2.1591606533275036,
"density_atomic": 0.07241718239526487,
"volume": 2430.3624385627586,
"volume_molar": 8.315900399341924,
"formula_full": "C96 Br8 F72",
"formula_reduced": "C12BrF9",
"formula_anonymous": "AB9C12",
"energy": -1186.94549952,
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"updated_at": "2021-11-28T01:34:49.376000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:48:23.236316Z",
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"updated_at": "2021-11-28T01:35:45.084000Z",
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},
{
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"created_at": "2022-09-04T14:43:01.736344Z",
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"updated_at": "2021-11-28T01:36:04.361000Z",
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}
]
}