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{
"id": "mp-752534",
"created_at": "2022-09-04T14:39:59.904847Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.172636 0.000000 0.000000\n2.573755 4.493714 0.000000\n0.630809 0.268380 9.208443\nLi Co Si O\n2 2 2 8\ndirect\n0.978719 0.017537 0.188779 Li\n0.021236 0.001599 0.684548 Li\n0.657101 0.677499 0.132817 Co\n0.358448 0.329069 0.632439 Co\n0.683527 0.657050 0.765953 Si\n0.311219 0.340407 0.266618 Si\n0.390980 0.972631 0.719488 O\n0.988883 0.652334 0.698418 O\n0.695562 0.620247 0.942682 O\n0.323136 0.639563 0.205523 O\n0.663325 0.377037 0.701770 O\n0.334099 0.306884 0.442798 O\n0.996979 0.365299 0.222811 O\n0.596787 0.042543 0.194176 O\n",
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"elements": [
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],
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"volume": 214.0442426730745,
"volume_molar": 9.207175416034666,
"formula_full": "Li2 Co2 Si2 O8",
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"spacegroup": 1
},
{
"id": "mp-1188812",
"created_at": "2022-09-04T14:39:59.894574Z",
"structure_string": "La4 Mn2 Ni2 O12\n1.0\n-0.000002 -5.542530 -0.000016\n-5.544749 -0.000002 -0.005981\n-0.011107 -0.000022 -7.821376\nLa Mn Ni O\n4 2 2 12\ndirect\n0.468494 0.506068 0.750036 La\n0.031505 0.006064 0.250053 La\n0.531506 0.493932 0.249964 La\n0.968495 0.993936 0.749947 La\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.290349 0.274107 0.460834 O\n0.209654 0.774111 0.960832 O\n0.709651 0.725893 0.539166 O\n0.790346 0.225889 0.039168 O\n0.723602 0.707672 0.960808 O\n0.776394 0.207669 0.460809 O\n0.276398 0.292328 0.039192 O\n0.223606 0.792331 0.539191 O\n0.513991 0.073395 0.741893 O\n0.986008 0.573395 0.241894 O\n0.486009 0.926605 0.258107 O\n0.013992 0.426605 0.758106 O\n",
"nsites": 20,
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"elements": [
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"Mn",
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"density_atomic": 0.08320655719938691,
"volume": 240.36567156689622,
"volume_molar": 7.237579540238895,
"formula_full": "La4 Mn2 Ni2 O12",
"formula_reduced": "La2MnNiO6",
"formula_anonymous": "ABC2D6",
"energy": -165.57397141,
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"updated_at": "2021-11-28T01:34:56.050000Z",
"spacegroup": 14
},
{
"id": "mp-601881",
"created_at": "2022-09-04T14:39:59.902431Z",
"structure_string": "Ca8 Al8 H40\n1.0\n6.472067 0.000000 0.000000\n0.000000 10.812526 0.000000\n0.000000 8.349344 10.630683\nCa Al H\n8 8 40\ndirect\n0.305830 0.167529 0.852844 Ca\n0.194906 0.516885 0.303693 Ca\n0.694906 0.483115 0.196307 Ca\n0.194170 0.167529 0.352844 Ca\n0.805094 0.483115 0.696307 Ca\n0.305094 0.516885 0.803693 Ca\n0.694170 0.832471 0.147156 Ca\n0.805830 0.832471 0.647156 Ca\n0.302863 0.249760 0.590341 Al\n0.293602 0.810090 0.498829 Al\n0.706398 0.189910 0.501171 Al\n0.793602 0.189910 0.001171 Al\n0.697137 0.750240 0.409659 Al\n0.206398 0.810090 0.998829 Al\n0.802863 0.750240 0.909659 Al\n0.197137 0.249760 0.090341 Al\n0.850786 0.066631 0.622714 H\n0.771958 0.376111 0.917186 H\n0.883356 0.803922 0.304464 H\n0.659130 0.759847 0.012178 H\n0.910091 0.646377 0.200483 H\n0.228042 0.623889 0.082814 H\n0.278413 0.892434 0.570665 H\n0.528287 0.866795 0.434818 H\n0.410091 0.353623 0.299517 H\n0.149214 0.933369 0.377286 H\n0.992301 0.364600 0.285142 H\n0.507699 0.364600 0.785142 H\n0.182693 0.442655 0.988738 H\n0.028287 0.133205 0.065182 H\n0.317307 0.442655 0.488738 H\n0.271958 0.623889 0.582814 H\n0.840870 0.759847 0.512178 H\n0.007699 0.635400 0.714858 H\n0.589909 0.646377 0.700483 H\n0.471713 0.133205 0.565182 H\n0.489274 0.212774 0.692372 H\n0.340870 0.240153 0.987822 H\n0.116644 0.196078 0.695536 H\n0.616644 0.803922 0.804464 H\n0.721587 0.107566 0.429335 H\n0.159130 0.240153 0.487822 H\n0.510726 0.787226 0.307628 H\n0.221587 0.892434 0.070665 H\n0.383356 0.196078 0.195536 H\n0.682693 0.557345 0.511262 H\n0.817307 0.557345 0.011262 H\n0.492301 0.635400 0.214858 H\n0.971713 0.866795 0.934818 H\n0.989274 0.787226 0.807628 H\n0.010726 0.212774 0.192372 H\n0.778413 0.107566 0.929335 H\n0.649214 0.066631 0.122714 H\n0.350786 0.933369 0.877286 H\n0.728042 0.376111 0.417186 H\n0.089909 0.353623 0.799517 H\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Al",
"H"
],
"chemical_system": "Al-Ca-H",
"density": 1.2874738760132576,
"density_atomic": 0.07527602706469931,
"volume": 743.9287404457242,
"volume_molar": 8.00007783995296,
"formula_full": "Ca8 Al8 H40",
"formula_reduced": "CaAlH5",
"formula_anonymous": "ABC5",
"energy": -197.165741,
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"updated_at": "2021-11-28T01:34:54.934000Z",
"spacegroup": 14
},
{
"id": "mp-1229001",
"created_at": "2022-09-04T14:39:59.909266Z",
"structure_string": "Ba8 Sr2 Sm5 Cu15 O35\n1.0\n3.850354 0.000000 0.000000\n0.000000 3.944342 0.000000\n0.000000 0.000000 58.667474\nBa Sr Sm Cu O\n8 2 5 15 35\ndirect\n0.500000 0.500000 0.035707 Ba\n0.500000 0.500000 0.235839 Ba\n0.500000 0.500000 0.435905 Ba\n0.500000 0.500000 0.635983 Ba\n0.500000 0.500000 0.835605 Ba\n0.500000 0.500000 0.163997 Ba\n0.500000 0.500000 0.364070 Ba\n0.500000 0.500000 0.564098 Ba\n0.500000 0.500000 0.763976 Sr\n0.500000 0.500000 0.963992 Sr\n0.500000 0.500000 0.099975 Sm\n0.500000 0.500000 0.300020 Sm\n0.500000 0.500000 0.500010 Sm\n0.500000 0.500000 0.700500 Sm\n0.500000 0.500000 0.900525 Sm\n0.000000 0.000000 0.069619 Cu\n0.000000 0.000000 0.269606 Cu\n0.000000 0.000000 0.469618 Cu\n0.000000 0.000000 0.669796 Cu\n0.000000 0.000000 0.869770 Cu\n0.000000 0.000000 0.130361 Cu\n0.000000 0.000000 0.330385 Cu\n0.000000 0.000000 0.530398 Cu\n0.000000 0.000000 0.731107 Cu\n0.000000 0.000000 0.931098 Cu\n0.000000 0.000000 0.999455 Cu\n0.000000 0.000000 0.200017 Cu\n0.000000 0.000000 0.400011 Cu\n0.000000 0.000000 0.600000 Cu\n0.000000 0.000000 0.799467 Cu\n0.000000 0.000000 0.031359 O\n0.000000 0.000000 0.231862 O\n0.000000 0.000000 0.431845 O\n0.000000 0.000000 0.631888 O\n0.000000 0.000000 0.831442 O\n0.000000 0.000000 0.168169 O\n0.000000 0.000000 0.368163 O\n0.000000 0.000000 0.568155 O\n0.000000 0.000000 0.767585 O\n0.000000 0.000000 0.967587 O\n0.000000 0.500000 0.998205 O\n0.000000 0.500000 0.199971 O\n0.000000 0.500000 0.399995 O\n0.000000 0.500000 0.600031 O\n0.000000 0.500000 0.798217 O\n0.000000 0.500000 0.074502 O\n0.000000 0.500000 0.274579 O\n0.000000 0.500000 0.474559 O\n0.000000 0.500000 0.675045 O\n0.000000 0.500000 0.874933 O\n0.000000 0.500000 0.125389 O\n0.000000 0.500000 0.325445 O\n0.000000 0.500000 0.525425 O\n0.000000 0.500000 0.726560 O\n0.000000 0.500000 0.926534 O\n0.500000 0.000000 0.074998 O\n0.500000 0.000000 0.275052 O\n0.500000 0.000000 0.475033 O\n0.500000 0.000000 0.675330 O\n0.500000 0.000000 0.875289 O\n0.500000 0.000000 0.124935 O\n0.500000 0.000000 0.324966 O\n0.500000 0.000000 0.524962 O\n0.500000 0.000000 0.725549 O\n0.500000 0.000000 0.925534 O\n",
"nsites": 65,
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"elements": [
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"Sr",
"Sm",
"Cu",
"O"
],
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"density": 6.595315418587569,
"density_atomic": 0.07295259467107844,
"volume": 890.9895568905489,
"volume_molar": 8.254868503515253,
"formula_full": "Ba8 Sr2 Sm5 Cu15 O35",
"formula_reduced": "Ba8Sr2Sm5(Cu3O7)5",
"formula_anonymous": "A2B5C8D15E35",
"energy": -418.2498446,
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"updated_at": "2021-11-28T01:34:45.008000Z",
"spacegroup": 25
},
{
"id": "mp-24749",
"created_at": "2022-09-04T14:39:59.958816Z",
"structure_string": "Cd4 H24 C8 O24\n1.0\n7.531889 0.000000 0.000000\n0.000000 9.160678 0.000000\n0.000000 1.117688 9.827872\nCd H C O\n4 24 8 24\ndirect\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.647498 0.459936 0.283531 H\n0.147498 0.540064 0.216469 H\n0.352502 0.540064 0.716469 H\n0.852502 0.459936 0.783531 H\n0.599068 0.301256 0.238262 H\n0.099068 0.698744 0.261738 H\n0.400932 0.698744 0.761738 H\n0.900932 0.301256 0.738262 H\n0.388635 0.231440 0.959275 H\n0.888635 0.768560 0.540725 H\n0.611365 0.768560 0.040725 H\n0.111365 0.231440 0.459275 H\n0.594915 0.203866 0.992056 H\n0.094915 0.796134 0.507944 H\n0.405085 0.796134 0.007944 H\n0.905085 0.203866 0.492056 H\n0.980748 0.321726 0.115417 H\n0.480748 0.678274 0.384583 H\n0.019252 0.678274 0.884583 H\n0.519252 0.321726 0.615417 H\n0.774308 0.946137 0.263602 H\n0.274308 0.053863 0.236398 H\n0.225692 0.053863 0.736398 H\n0.725692 0.946137 0.763602 H\n0.116690 0.325187 0.072483 C\n0.616690 0.674813 0.427517 C\n0.883310 0.674813 0.927516 C\n0.383310 0.325187 0.572484 C\n0.793699 0.045927 0.715858 C\n0.293699 0.954073 0.784142 C\n0.206301 0.954073 0.284142 C\n0.706301 0.045927 0.215858 C\n0.625361 0.404662 0.204132 O\n0.125361 0.595338 0.295868 O\n0.374639 0.595338 0.795868 O\n0.874639 0.404662 0.704132 O\n0.511052 0.264733 0.931832 O\n0.011052 0.735267 0.568168 O\n0.488948 0.735267 0.068168 O\n0.988948 0.264733 0.431832 O\n0.168582 0.215409 0.013663 O\n0.668582 0.784591 0.486337 O\n0.831418 0.784591 0.986337 O\n0.331418 0.215409 0.513663 O\n0.209205 0.438149 0.086235 O\n0.709205 0.561851 0.413765 O\n0.790795 0.561851 0.913765 O\n0.290795 0.438149 0.586235 O\n0.749911 0.094832 0.094831 O\n0.249911 0.905168 0.405169 O\n0.250089 0.905168 0.905169 O\n0.750089 0.094832 0.594831 O\n0.589842 0.105694 0.284510 O\n0.089842 0.894306 0.215490 O\n0.410158 0.894306 0.715490 O\n0.910158 0.105694 0.784510 O\n",
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],
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"volume": 678.0957468685102,
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"formula_full": "Cd4 H24 C8 O24",
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"energy": -354.34000507,
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},
{
"id": "mp-754045",
"created_at": "2022-09-04T14:39:59.960702Z",
"structure_string": "Li4 Mn2 Cr3 Fe3 O16\n1.0\n2.942262 5.113229 0.000000\n-2.942262 5.113229 0.000000\n0.000000 0.141880 9.443534\nLi Mn Cr Fe O\n4 2 3 3 16\ndirect\n0.666551 0.666551 0.102900 Li\n0.996958 0.996958 0.005709 Li\n0.999650 0.999650 0.505087 Li\n0.332255 0.332255 0.602374 Li\n0.665635 0.665635 0.516622 Mn\n0.332304 0.332304 0.016219 Mn\n0.341727 0.827885 0.787317 Cr\n0.827885 0.341727 0.787317 Cr\n0.170711 0.170711 0.287618 Cr\n0.830390 0.830390 0.786687 Fe\n0.170633 0.660328 0.288028 Fe\n0.660328 0.170633 0.288028 Fe\n0.336539 0.829425 0.403610 O\n0.520082 0.520082 0.659794 O\n0.663309 0.663309 0.896160 O\n0.001964 0.001964 0.692542 O\n0.001535 0.001535 0.193391 O\n0.829425 0.336539 0.403610 O\n0.520189 0.955696 0.654619 O\n0.955696 0.520189 0.654619 O\n0.164139 0.164139 0.898895 O\n0.829932 0.829932 0.402134 O\n0.041736 0.474787 0.153416 O\n0.474787 0.041736 0.153416 O\n0.331154 0.331154 0.395914 O\n0.165932 0.662401 0.902473 O\n0.476866 0.476866 0.151687 O\n0.662401 0.165932 0.902473 O\n",
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],
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"density": 4.191025133177267,
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"volume": 284.1457274088083,
"volume_molar": 6.1113055957444065,
"formula_full": "Li4 Mn2 Cr3 Fe3 O16",
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{
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"id": "mp-1198646",
"created_at": "2022-09-04T14:39:59.917821Z",
"structure_string": "Cs8 Ba2 V12 O36\n1.0\n7.950843 -7.113424 0.000000\n7.950843 7.113424 0.000000\n1.586637 0.000000 10.549848\nCs Ba V O\n8 2 12 36\ndirect\n0.499155 0.499155 0.499155 Cs\n0.999155 0.999155 0.999155 Cs\n0.907639 0.088614 0.487020 Cs\n0.487020 0.907639 0.088614 Cs\n0.088614 0.487020 0.907639 Cs\n0.987020 0.588614 0.407639 Cs\n0.407639 0.987020 0.588614 Cs\n0.588614 0.407639 0.987020 Cs\n0.268644 0.268644 0.268644 Ba\n0.768644 0.768644 0.768644 Ba\n0.800188 0.669071 0.103070 V\n0.103070 0.800188 0.669071 V\n0.669071 0.103070 0.800188 V\n0.603070 0.169071 0.300188 V\n0.300188 0.603070 0.169071 V\n0.169071 0.300188 0.603070 V\n0.690899 0.834780 0.376411 V\n0.376411 0.690899 0.834780 V\n0.834780 0.376411 0.690899 V\n0.876411 0.334780 0.190899 V\n0.190899 0.876411 0.334780 V\n0.334780 0.190899 0.876411 V\n0.007952 0.350060 0.665530 O\n0.665530 0.007952 0.350060 O\n0.350060 0.665530 0.007952 O\n0.165530 0.850060 0.507952 O\n0.507952 0.165530 0.850060 O\n0.850060 0.507952 0.165530 O\n0.170931 0.170239 0.527107 O\n0.527107 0.170931 0.170239 O\n0.170239 0.527107 0.170931 O\n0.027107 0.670239 0.670931 O\n0.670931 0.027107 0.670239 O\n0.670239 0.670931 0.027107 O\n0.770780 0.770054 0.233011 O\n0.233011 0.770780 0.770054 O\n0.770054 0.233011 0.770780 O\n0.733011 0.270054 0.270780 O\n0.270780 0.733011 0.270054 O\n0.270054 0.270780 0.733011 O\n0.910995 0.722832 0.991380 O\n0.991380 0.910995 0.722832 O\n0.722832 0.991380 0.910995 O\n0.491380 0.222832 0.410995 O\n0.410995 0.491380 0.222832 O\n0.222832 0.410995 0.491380 O\n0.000165 0.292236 0.277940 O\n0.277940 0.000165 0.292236 O\n0.292236 0.277940 0.000165 O\n0.777940 0.792236 0.500165 O\n0.500165 0.777940 0.792236 O\n0.792236 0.500165 0.777940 O\n0.549898 0.779500 0.410800 O\n0.410800 0.549898 0.779500 O\n0.779500 0.410800 0.549898 O\n0.910800 0.279500 0.049898 O\n0.049898 0.910800 0.279500 O\n0.279500 0.049898 0.910800 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Cs",
"Ba",
"V",
"O"
],
"chemical_system": "Ba-Cs-O-V",
"density": 3.5137619638402167,
"density_atomic": 0.048602646920669866,
"volume": 1193.3506439406206,
"volume_molar": 12.390561299736309,
"formula_full": "Cs8 Ba2 V12 O36",
"formula_reduced": "Cs4BaV6O18",
"formula_anonymous": "AB4C6D18",
"energy": -444.23825601,
"energy_per_atom": -7.659280276034482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.10625601,
"band_gap": 3.0382,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.056000Z",
"spacegroup": 161
}
]
}