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{
"id": "mp-1200723",
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"structure_string": "Fe2 H48 C4 S4 N12 O28\n1.0\n7.756628 0.000000 0.000000\n0.000000 10.118383 0.000000\n0.000000 1.435716 11.989502\nFe H C S N O\n2 48 4 4 12 28\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.314010 0.389070 0.962666 H\n0.814010 0.610930 0.537334 H\n0.685990 0.610930 0.037334 H\n0.185990 0.389070 0.462666 H\n0.335687 0.512054 0.036550 H\n0.835687 0.487946 0.463450 H\n0.664313 0.487946 0.963450 H\n0.164313 0.512054 0.536550 H\n0.988954 0.486138 0.229802 H\n0.488954 0.513862 0.270198 H\n0.011046 0.513862 0.770198 H\n0.511046 0.486138 0.729802 H\n0.132446 0.745351 0.983996 H\n0.632446 0.254649 0.516004 H\n0.867554 0.254649 0.016004 H\n0.367554 0.745351 0.483996 H\n0.046576 0.735186 0.865615 H\n0.546576 0.264814 0.634385 H\n0.953424 0.264814 0.134385 H\n0.453424 0.735186 0.365615 H\n0.161964 0.560223 0.181009 H\n0.661964 0.439777 0.318991 H\n0.838036 0.439777 0.818991 H\n0.338036 0.560223 0.681009 H\n0.209690 0.876562 0.276506 H\n0.709690 0.123438 0.223494 H\n0.790310 0.123438 0.723494 H\n0.290310 0.876562 0.776506 H\n0.108614 0.871567 0.406138 H\n0.608614 0.128433 0.093862 H\n0.891386 0.128433 0.593862 H\n0.391386 0.871567 0.906138 H\n0.823698 0.853606 0.124843 H\n0.323698 0.146394 0.375157 H\n0.176302 0.146394 0.875157 H\n0.676302 0.853606 0.624843 H\n0.045670 0.879133 0.115733 H\n0.545670 0.120867 0.384267 H\n0.954330 0.120867 0.884267 H\n0.454330 0.879133 0.615733 H\n0.811570 0.835904 0.417419 H\n0.311570 0.164096 0.082581 H\n0.188430 0.164096 0.582581 H\n0.688430 0.835904 0.917419 H\n0.684830 0.845253 0.295601 H\n0.184830 0.154747 0.204399 H\n0.315170 0.154747 0.704399 H\n0.815170 0.845253 0.795601 H\n0.945158 0.870798 0.271886 C\n0.445158 0.129202 0.228114 C\n0.054842 0.129202 0.728114 C\n0.554842 0.870798 0.771886 C\n0.564455 0.245238 0.872240 S\n0.064455 0.754762 0.627760 S\n0.435545 0.754762 0.127760 S\n0.935545 0.245238 0.372240 S\n0.097911 0.877206 0.321360 N\n0.597911 0.122794 0.178640 N\n0.902089 0.122794 0.678640 N\n0.402089 0.877206 0.821360 N\n0.934447 0.884140 0.159691 N\n0.434447 0.115860 0.340309 N\n0.065553 0.115860 0.840309 N\n0.565553 0.884140 0.659691 N\n0.801491 0.856451 0.332900 N\n0.301491 0.143549 0.167100 N\n0.198509 0.143549 0.667100 N\n0.698509 0.856451 0.832900 N\n0.267658 0.476660 0.977602 O\n0.767658 0.523340 0.522398 O\n0.732342 0.523340 0.022398 O\n0.232342 0.476660 0.477602 O\n0.040763 0.540470 0.164252 O\n0.540763 0.459530 0.335748 O\n0.959237 0.459530 0.835748 O\n0.459237 0.540470 0.664252 O\n0.032714 0.708306 0.947196 O\n0.532714 0.291694 0.552804 O\n0.967286 0.291694 0.052804 O\n0.467286 0.708306 0.447196 O\n0.395508 0.233218 0.932332 O\n0.895508 0.766782 0.567668 O\n0.604492 0.766782 0.067668 O\n0.104492 0.233218 0.432332 O\n0.549856 0.186098 0.765294 O\n0.049856 0.813902 0.734706 O\n0.450144 0.813902 0.234706 O\n0.950144 0.186098 0.265294 O\n0.701693 0.174464 0.942867 O\n0.201693 0.825536 0.557133 O\n0.298307 0.825536 0.057133 O\n0.798307 0.174464 0.442867 O\n0.610649 0.390676 0.847106 O\n0.110649 0.609324 0.652894 O\n0.389351 0.609324 0.152894 O\n0.889351 0.390676 0.347106 O\n",
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"density_atomic": 0.10414558249046572,
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"volume_molar": 5.782425539317821,
"formula_full": "Fe2 H48 C4 S4 N12 O28",
"formula_reduced": "FeH24C2S2(N3O7)2",
"formula_anonymous": "AB2C2D6E14F24",
"energy": -579.38259427,
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"updated_at": "2021-11-28T01:39:47.798000Z",
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},
{
"id": "mp-1218617",
"created_at": "2022-09-04T14:48:26.640855Z",
"structure_string": "Sr4 Ca1 Ho1 Cu6 Pb4 O16\n1.0\n5.422617 0.000000 0.000000\n0.011668 5.446275 0.000000\n0.160374 0.039425 15.923428\nSr Ca Ho Cu Pb O\n4 1 1 6 4 16\ndirect\n0.002343 0.001390 0.781438 Sr\n0.997657 0.998610 0.218562 Sr\n0.501822 0.499652 0.780015 Sr\n0.498178 0.500348 0.219985 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ho\n0.500210 0.999849 0.894683 Cu\n0.499790 0.000151 0.105317 Cu\n0.500000 0.500000 0.500000 Cu\n0.000280 0.500166 0.894589 Cu\n0.999720 0.499834 0.105411 Cu\n0.000000 0.000000 0.500000 Cu\n0.995879 0.496367 0.611199 Pb\n0.004121 0.503633 0.388801 Pb\n0.497337 0.009615 0.611195 Pb\n0.502663 0.990385 0.388805 Pb\n0.502674 0.995209 0.747917 O\n0.497326 0.004791 0.252083 O\n0.255747 0.255764 0.905215 O\n0.744253 0.744236 0.094785 O\n0.003099 0.505118 0.748017 O\n0.996901 0.494882 0.251983 O\n0.744438 0.255366 0.904915 O\n0.255562 0.744634 0.095085 O\n0.744558 0.744593 0.905586 O\n0.255442 0.255407 0.094414 O\n0.549140 0.447176 0.614212 O\n0.450860 0.552824 0.385788 O\n0.255580 0.744226 0.905443 O\n0.744420 0.255774 0.094557 O\n0.057216 0.066604 0.613066 O\n0.942784 0.933396 0.386934 O\n",
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"density": 7.138213488991523,
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"formula_full": "Sr4 Ca1 Ho1 Cu6 Pb4 O16",
"formula_reduced": "Sr4CaHoCu6(PbO4)4",
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:48:24.718306Z",
"structure_string": "Np2 H32 C8 N16 Cl2 O12\n1.0\n6.114212 5.321894 0.000000\n-6.114212 5.321894 0.000000\n0.000000 1.844027 11.650921\nNp H C N Cl O\n2 32 8 16 2 12\ndirect\n0.220283 0.779717 0.750000 Np\n0.779717 0.220283 0.250000 Np\n0.836749 0.819994 0.835359 H\n0.180006 0.163251 0.664641 H\n0.163251 0.180006 0.164641 H\n0.819994 0.836749 0.335359 H\n0.647059 0.875446 0.794185 H\n0.124554 0.352941 0.705815 H\n0.352941 0.124554 0.205815 H\n0.875446 0.647059 0.294185 H\n0.826276 0.012535 0.507102 H\n0.987465 0.173724 0.992898 H\n0.173724 0.987465 0.492898 H\n0.012535 0.826276 0.007102 H\n0.641190 0.985304 0.605901 H\n0.014696 0.358810 0.894099 H\n0.358810 0.014696 0.394099 H\n0.985304 0.641190 0.105901 H\n0.084624 0.420481 0.440044 H\n0.579519 0.915376 0.059956 H\n0.915376 0.579519 0.559956 H\n0.420481 0.084624 0.940044 H\n0.283527 0.455941 0.357981 H\n0.544059 0.716473 0.142019 H\n0.716473 0.544059 0.642019 H\n0.455941 0.283527 0.857981 H\n0.462401 0.765008 0.512941 H\n0.234992 0.537599 0.987059 H\n0.537599 0.234992 0.487059 H\n0.765008 0.462401 0.012941 H\n0.490504 0.652238 0.393533 H\n0.347762 0.509496 0.106467 H\n0.509496 0.347762 0.606467 H\n0.652238 0.490504 0.893533 H\n0.850285 0.909241 0.667658 C\n0.090759 0.149715 0.832342 C\n0.149715 0.090759 0.332342 C\n0.909241 0.850285 0.167658 C\n0.262431 0.593875 0.493512 C\n0.406125 0.737569 0.006488 C\n0.737569 0.406125 0.506488 C\n0.593875 0.262431 0.993512 C\n0.771601 0.870717 0.775489 N\n0.129283 0.228399 0.724511 N\n0.228399 0.129283 0.224511 N\n0.870717 0.771601 0.275489 N\n0.762201 0.966552 0.585360 N\n0.033448 0.237799 0.914640 N\n0.237799 0.033448 0.414640 N\n0.966552 0.762201 0.085360 N\n0.206646 0.476633 0.427608 N\n0.523367 0.793354 0.072392 N\n0.793354 0.523367 0.572392 N\n0.476633 0.206646 0.927608 N\n0.415511 0.683747 0.460282 N\n0.316253 0.584489 0.039718 N\n0.584489 0.316253 0.539718 N\n0.683747 0.415511 0.960282 N\n0.456831 0.543169 0.750000 Cl\n0.543169 0.456831 0.250000 Cl\n0.062071 0.621863 0.842256 O\n0.378137 0.937929 0.657744 O\n0.937929 0.378137 0.157744 O\n0.621863 0.062071 0.342256 O\n0.003351 0.891368 0.643772 O\n0.108632 0.996649 0.856228 O\n0.996649 0.108632 0.356228 O\n0.891368 0.003351 0.143772 O\n0.172215 0.618419 0.583734 O\n0.381581 0.827785 0.916266 O\n0.827785 0.381581 0.416266 O\n0.618419 0.172215 0.083734 O\n",
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"formula_full": "Np2 H32 C8 N16 Cl2 O12",
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"energy": -475.02364871,
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"spacegroup": 15
},
{
"id": "mp-849796",
"created_at": "2022-09-04T14:48:19.547980Z",
"structure_string": "Na2 Zn8 H36 S2 Cl2 O32\n1.0\n4.235618 -7.336305 0.000000\n4.235618 7.336305 0.000000\n0.000000 0.000000 13.189807\nNa Zn H S Cl O\n2 8 36 2 2 32\ndirect\n0.333333 0.666667 0.091890 Na\n0.666667 0.333333 0.908110 Na\n0.127524 0.713627 0.492586 Zn\n0.000000 0.000000 0.637539 Zn\n0.000000 0.000000 0.362461 Zn\n0.286373 0.413897 0.492586 Zn\n0.586103 0.872476 0.492586 Zn\n0.413897 0.127524 0.507414 Zn\n0.713627 0.586103 0.507414 Zn\n0.872476 0.286373 0.507414 Zn\n0.008831 0.459660 0.215896 H\n0.234025 0.909031 0.654805 H\n0.241363 0.923984 0.204778 H\n0.272511 0.951722 0.998240 H\n0.241966 0.822423 0.907535 H\n0.119388 0.478520 0.354780 H\n0.048278 0.320789 0.998240 H\n0.359132 0.880612 0.354780 H\n0.076016 0.317378 0.204778 H\n0.090969 0.324993 0.654805 H\n0.177577 0.419543 0.907535 H\n0.450828 0.991169 0.215896 H\n0.317378 0.241363 0.795222 H\n0.324993 0.234025 0.345195 H\n0.320789 0.272511 0.001760 H\n0.521480 0.640868 0.354780 H\n0.580457 0.758034 0.907535 H\n0.459660 0.450828 0.784104 H\n0.540340 0.549172 0.215896 H\n0.419543 0.241966 0.092465 H\n0.478520 0.359132 0.645220 H\n0.679211 0.727489 0.998240 H\n0.675007 0.765975 0.654805 H\n0.682622 0.758637 0.204778 H\n0.549172 0.008831 0.784104 H\n0.822423 0.580457 0.092465 H\n0.909031 0.675007 0.345195 H\n0.923984 0.682622 0.795222 H\n0.640868 0.119388 0.645220 H\n0.951722 0.679211 0.001760 H\n0.880612 0.521480 0.645220 H\n0.758034 0.177577 0.092465 H\n0.727489 0.048278 0.001760 H\n0.758637 0.076016 0.795222 H\n0.765975 0.090969 0.345195 H\n0.991169 0.540340 0.784104 H\n0.333333 0.666667 0.723200 S\n0.666667 0.333333 0.276800 S\n0.000000 0.000000 0.811073 Cl\n0.000000 0.000000 0.188927 Cl\n0.186377 0.936943 0.592956 O\n0.221399 0.821544 0.980781 O\n0.105547 0.478983 0.429269 O\n0.328306 0.880795 0.215455 O\n0.119205 0.447510 0.215455 O\n0.320418 0.826513 0.761272 O\n0.373436 0.894453 0.429269 O\n0.173487 0.493905 0.761272 O\n0.063057 0.249435 0.592956 O\n0.178456 0.399855 0.980781 O\n0.333333 0.666667 0.609766 O\n0.249435 0.186377 0.407044 O\n0.506095 0.679582 0.761272 O\n0.521017 0.626564 0.429269 O\n0.600145 0.778601 0.980781 O\n0.552490 0.671694 0.215455 O\n0.447510 0.328306 0.784545 O\n0.399855 0.221399 0.019219 O\n0.478983 0.373436 0.570731 O\n0.493905 0.320418 0.238728 O\n0.750565 0.813623 0.592956 O\n0.666667 0.333333 0.390234 O\n0.821544 0.600145 0.019219 O\n0.936943 0.750565 0.407044 O\n0.826513 0.506095 0.238728 O\n0.626564 0.105547 0.570731 O\n0.679582 0.173487 0.238728 O\n0.880795 0.552490 0.784545 O\n0.671694 0.119205 0.784545 O\n0.894453 0.521017 0.570731 O\n0.778601 0.178456 0.019219 O\n0.813623 0.063057 0.407044 O\n",
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"formula_full": "Na2 Zn8 H36 S2 Cl2 O32",
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{
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"id": "mp-772559",
"created_at": "2022-09-04T14:48:24.600913Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n5.011755 0.000000 0.000000\n-0.333407 8.648422 0.000000\n-0.018838 -0.155988 13.306189\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.751889 0.912050 0.376575 Na\n0.252791 0.752977 0.999319 Na\n0.746191 0.916353 0.864043 Li\n0.229140 0.729734 0.761758 Li\n0.224238 0.733234 0.488983 Li\n0.223137 0.727648 0.267722 Li\n0.770878 0.267782 0.734949 Li\n0.774571 0.264197 0.512151 Li\n0.772773 0.264364 0.240080 Li\n0.770549 0.265566 0.013199 Li\n0.257675 0.089902 0.131848 Li\n0.258441 0.085070 0.626623 Li\n0.773857 0.646229 0.626654 Mn\n0.772510 0.643350 0.126238 Mn\n0.223154 0.353070 0.874514 Mn\n0.229000 0.351326 0.375486 Mn\n0.712253 0.583495 0.375524 P\n0.707445 0.591155 0.872656 P\n0.287241 0.409009 0.626047 P\n0.286512 0.406600 0.126310 P\n0.726959 0.960439 0.622603 C\n0.731172 0.960945 0.127749 C\n0.265978 0.046739 0.375674 C\n0.279476 0.042902 0.868387 C\n0.347283 0.900123 0.858688 O\n0.278312 0.896278 0.376427 O\n0.977925 0.921317 0.126057 O\n0.974547 0.921322 0.622462 O\n0.539485 0.855542 0.132772 O\n0.536092 0.853795 0.620296 O\n0.782621 0.686332 0.968991 O\n0.828067 0.689082 0.784878 O\n0.824880 0.673595 0.468682 O\n0.819420 0.675666 0.283689 O\n0.396958 0.579324 0.861708 O\n0.399055 0.584194 0.376466 O\n0.195751 0.578974 0.627203 O\n0.192436 0.575395 0.132914 O\n0.808291 0.423518 0.874561 O\n0.796325 0.412822 0.373095 O\n0.600519 0.415796 0.627155 O\n0.599297 0.414262 0.123835 O\n0.178227 0.311966 0.715772 O\n0.183151 0.315981 0.532594 O\n0.188372 0.306945 0.216543 O\n0.174462 0.316921 0.032816 O\n0.468088 0.150809 0.874810 O\n0.482190 0.134335 0.375598 O\n0.030592 0.078976 0.872004 O\n0.037050 0.111487 0.374879 O\n0.668614 0.105919 0.125220 O\n0.664161 0.105190 0.624790 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7497969043416863,
"density_atomic": 0.09016187830311483,
"volume": 576.7404248742625,
"volume_molar": 6.679253885721182,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.29353201,
"energy_per_atom": -7.313337154038461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.38553201,
"band_gap": 3.2964,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:29.668000Z",
"spacegroup": 1
},
{
"id": "mp-776611",
"created_at": "2022-09-04T14:48:23.658086Z",
"structure_string": "Li4 Mn2 Nb1 Ni3 P6 O24\n1.0\n8.548657 0.000000 0.000000\n4.011861 7.652860 0.000000\n4.001941 2.479845 7.259313\nLi Mn Nb Ni P O\n4 2 1 3 6 24\ndirect\n0.256368 0.645513 0.850345 Li\n0.694814 0.356315 0.159734 Li\n0.359252 0.157027 0.694845 Li\n0.158112 0.690958 0.359883 Li\n0.985271 0.003035 0.999922 Mn\n0.513322 0.500648 0.496138 Mn\n0.146687 0.148611 0.152174 Nb\n0.857477 0.852975 0.851169 Ni\n0.643600 0.649037 0.646176 Ni\n0.352932 0.347226 0.350164 Ni\n0.946913 0.558513 0.255227 P\n0.559199 0.250932 0.947764 P\n0.252016 0.949322 0.558926 P\n0.748076 0.043459 0.460338 P\n0.451226 0.746149 0.042588 P\n0.053408 0.462132 0.750350 P\n0.884549 0.505926 0.705098 O\n0.691066 0.891020 0.484392 O\n0.942231 0.738996 0.089425 O\n0.450754 0.696440 0.895086 O\n0.990929 0.394114 0.191565 O\n0.758258 0.567669 0.407162 O\n0.746882 0.098845 0.919100 O\n0.542641 0.416325 0.768657 O\n0.823284 0.008606 0.603844 O\n0.402333 0.756876 0.568883 O\n0.896029 0.084571 0.254873 O\n0.609796 0.810944 0.989079 O\n0.395480 0.179938 0.999136 O\n0.101242 0.923189 0.750588 O\n0.588440 0.237734 0.442417 O\n0.183669 0.993140 0.399001 O\n0.444484 0.584158 0.233998 O\n0.249963 0.896751 0.091529 O\n0.243021 0.437535 0.587276 O\n0.046111 0.601313 0.816710 O\n0.529129 0.307112 0.105475 O\n0.083127 0.257825 0.900275 O\n0.312879 0.105118 0.525495 O\n0.105028 0.521004 0.318192 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Nb",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Mn-Nb-Ni-O-P",
"density": 3.414161635091693,
"density_atomic": 0.08422534690454932,
"volume": 474.9164173266166,
"volume_molar": 7.1500337859394705,
"formula_full": "Li4 Mn2 Nb1 Ni3 P6 O24",
"formula_reduced": "Li4Mn2NbNi3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -302.12356951,
"energy_per_atom": -7.553089237749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.67656951,
"band_gap": 0.4878999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.8813921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:16.286000Z",
"spacegroup": 1
}
]
}