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"results": [
{
"id": "mp-1214744",
"created_at": "2022-09-04T14:44:27.617037Z",
"structure_string": "Ba2 Ca2 Tb1 Ti3 Cu2 O14\n1.0\n3.913338 0.000000 0.000000\n0.000000 3.913338 0.000000\n0.000000 0.000000 19.692372\nBa Ca Tb Ti Cu O\n2 2 1 3 2 14\ndirect\n0.500000 0.500000 0.307043 Ba\n0.500000 0.500000 0.692957 Ba\n0.500000 0.500000 0.102380 Ca\n0.500000 0.500000 0.897620 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.198948 Ti\n0.000000 0.000000 0.801052 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.412556 Cu\n0.000000 0.000000 0.587444 Cu\n0.000000 0.500000 0.428692 O\n0.000000 0.500000 0.571308 O\n0.500000 0.000000 0.571308 O\n0.500000 0.000000 0.428692 O\n0.000000 0.000000 0.098142 O\n0.000000 0.000000 0.901858 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.297671 O\n0.000000 0.000000 0.702329 O\n0.000000 0.500000 0.193549 O\n0.000000 0.500000 0.806451 O\n0.500000 0.000000 0.806451 O\n0.500000 0.000000 0.193549 O\n",
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],
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"density_atomic": 0.07958266718612818,
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"volume_molar": 7.56715120632411,
"formula_full": "Ba2 Ca2 Tb1 Ti3 Cu2 O14",
"formula_reduced": "Ba2Ca2TbTi3(CuO7)2",
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"energy": -186.10155244,
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},
{
"id": "mp-1182632",
"created_at": "2022-09-04T14:39:36.795474Z",
"structure_string": "Fe1 H36 C12 S6 Br3 O6\n1.0\n8.415111 -5.462883 0.000000\n8.415111 5.462883 0.000000\n4.868742 0.000000 8.772259\nFe H C S Br O\n1 36 12 6 3 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.291819 0.583873 0.102699 H\n0.583873 0.102699 0.291819 H\n0.102699 0.291819 0.583873 H\n0.708181 0.416127 0.897301 H\n0.416127 0.897301 0.708181 H\n0.897301 0.708181 0.416127 H\n0.416405 0.547138 0.209032 H\n0.547138 0.209032 0.416405 H\n0.209032 0.416405 0.547138 H\n0.583595 0.452862 0.790968 H\n0.452862 0.790968 0.583595 H\n0.790968 0.583595 0.452862 H\n0.461618 0.650280 0.007129 H\n0.650280 0.007129 0.461618 H\n0.007129 0.461618 0.650280 H\n0.538382 0.349720 0.992871 H\n0.349720 0.992871 0.538382 H\n0.992871 0.538382 0.349720 H\n0.499028 0.855705 0.050881 H\n0.855705 0.050881 0.499028 H\n0.050881 0.499028 0.855705 H\n0.500972 0.144295 0.949119 H\n0.144295 0.949119 0.500972 H\n0.949119 0.500972 0.144295 H\n0.454239 0.769035 0.256158 H\n0.769035 0.256158 0.454239 H\n0.256158 0.454239 0.769035 H\n0.545761 0.230965 0.743842 H\n0.230965 0.743842 0.545761 H\n0.743842 0.545761 0.230965 H\n0.360023 0.968216 0.180489 H\n0.968216 0.180489 0.360023 H\n0.180489 0.360023 0.968216 H\n0.639977 0.031784 0.819511 H\n0.031784 0.819511 0.639977 H\n0.819511 0.639977 0.031784 H\n0.370169 0.627164 0.113650 C\n0.627164 0.113650 0.370169 C\n0.113650 0.370169 0.627164 C\n0.629831 0.372836 0.886350 C\n0.372836 0.886350 0.629831 C\n0.886350 0.629831 0.372836 C\n0.410362 0.855239 0.160809 C\n0.855239 0.160809 0.410362 C\n0.160809 0.410362 0.855239 C\n0.589638 0.144761 0.839191 C\n0.144761 0.839191 0.589638 C\n0.839191 0.589638 0.144761 C\n0.260667 0.801357 0.162383 S\n0.801357 0.162383 0.260667 S\n0.162383 0.260667 0.801357 S\n0.739333 0.198643 0.837617 S\n0.198643 0.837617 0.739333 S\n0.837617 0.739333 0.198643 S\n0.755364 0.755364 0.755364 Br\n0.244636 0.244636 0.244636 Br\n0.500000 0.500000 0.500000 Br\n0.216881 0.914574 0.015065 O\n0.914574 0.015065 0.216881 O\n0.015065 0.216881 0.914574 O\n0.783119 0.085426 0.984935 O\n0.085426 0.984935 0.783119 O\n0.984935 0.783119 0.085426 O\n",
"nsites": 64,
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"elements": [
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"C",
"S",
"Br",
"O"
],
"chemical_system": "Br-C-Fe-H-O-S",
"density": 1.5737020798832393,
"density_atomic": 0.07935180033377423,
"volume": 806.5349460352434,
"volume_molar": 7.589167145130062,
"formula_full": "Fe1 H36 C12 S6 Br3 O6",
"formula_reduced": "FeH36C12S6(BrO2)3",
"formula_anonymous": "AB3C6D6E12F36",
"energy": -326.42499701,
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"updated_at": "2021-11-28T01:34:29.314000Z",
"spacegroup": 148
},
{
"id": "mp-562382",
"created_at": "2022-09-04T14:39:35.987220Z",
"structure_string": "Na4 Co4 B4 P8 H8 O36\n1.0\n11.499281 0.000000 0.000000\n0.000000 6.586166 0.000000\n0.000000 2.864879 9.292089\nNa Co B P H O\n4 4 4 8 8 36\ndirect\n0.312978 0.069795 0.448406 Na\n0.187022 0.069795 0.948406 Na\n0.687022 0.930205 0.551594 Na\n0.812978 0.930205 0.051594 Na\n0.923592 0.618710 0.598562 Co\n0.076408 0.381290 0.401438 Co\n0.423592 0.381290 0.901438 Co\n0.576408 0.618710 0.098562 Co\n0.955421 0.269294 0.151862 B\n0.544579 0.269294 0.651862 B\n0.455421 0.730706 0.348138 B\n0.044579 0.730706 0.848138 B\n0.327116 0.471097 0.565123 P\n0.062617 0.923817 0.317431 P\n0.437383 0.923817 0.817431 P\n0.937383 0.076183 0.682569 P\n0.827116 0.528903 0.934877 P\n0.562617 0.076183 0.182569 P\n0.172884 0.471097 0.065123 P\n0.672884 0.528903 0.434877 P\n0.828810 0.262041 0.790257 H\n0.328810 0.737959 0.709743 H\n0.671190 0.262041 0.290257 H\n0.136203 0.575966 0.725676 H\n0.636203 0.424034 0.774324 H\n0.171190 0.737959 0.209743 H\n0.863797 0.424034 0.274324 H\n0.363797 0.575966 0.225677 H\n0.358595 0.693611 0.452835 O\n0.546882 0.034690 0.725292 O\n0.274320 0.368937 0.013227 O\n0.858595 0.306389 0.047165 O\n0.528269 0.298813 0.087833 O\n0.694385 0.487399 0.289041 O\n0.444670 0.603543 0.247913 O\n0.614608 0.929665 0.103882 O\n0.141405 0.693611 0.952835 O\n0.385392 0.070335 0.896118 O\n0.471731 0.701187 0.912167 O\n0.305615 0.512601 0.710959 O\n0.067326 0.317432 0.072468 O\n0.567326 0.682568 0.427532 O\n0.953118 0.034690 0.225292 O\n0.885392 0.929665 0.603882 O\n0.453118 0.965310 0.274708 O\n0.055330 0.603543 0.747913 O\n0.114608 0.070335 0.396118 O\n0.432674 0.317432 0.572468 O\n0.774320 0.631063 0.486773 O\n0.641405 0.306389 0.547165 O\n0.555330 0.396457 0.752087 O\n0.194385 0.512601 0.210959 O\n0.844631 0.106081 0.796347 O\n0.046882 0.965310 0.774708 O\n0.944670 0.396457 0.252087 O\n0.028269 0.701187 0.412167 O\n0.344631 0.893919 0.703653 O\n0.655369 0.106081 0.296347 O\n0.725680 0.631063 0.986773 O\n0.225680 0.368937 0.513227 O\n0.805615 0.487399 0.789041 O\n0.155369 0.893919 0.203653 O\n0.971731 0.298813 0.587833 O\n0.932674 0.682568 0.927532 O\n",
"nsites": 64,
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"elements": [
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"B",
"P",
"H",
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],
"chemical_system": "B-Co-H-Na-O-P",
"density": 2.8380117982286155,
"density_atomic": 0.09094173884931914,
"volume": 703.7472651148803,
"volume_molar": 6.6219767031044485,
"formula_full": "Na4 Co4 B4 P8 H8 O36",
"formula_reduced": "NaCoBP2H2O9",
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"energy": -457.01140756,
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"updated_at": "2021-11-28T01:34:39.998000Z",
"spacegroup": 14
},
{
"id": "mp-1199298",
"created_at": "2022-09-04T14:44:28.873925Z",
"structure_string": "Cu4 H24 C12 S4 Br12 N12\n1.0\n-6.219133 0.000000 0.377036\n0.191625 0.000000 -12.759360\n0.000000 -13.480865 0.000000\nCu H C S Br N\n4 24 12 4 12 12\ndirect\n0.245833 0.040922 0.935671 Cu\n0.745833 0.540922 0.564329 Cu\n0.754167 0.959078 0.064329 Cu\n0.254167 0.459078 0.435671 Cu\n0.642040 0.253121 0.226049 H\n0.142040 0.753121 0.273951 H\n0.357960 0.746879 0.773951 H\n0.857960 0.246879 0.726049 H\n0.817268 0.356284 0.257018 H\n0.317268 0.856284 0.242982 H\n0.182732 0.643716 0.742982 H\n0.682732 0.143716 0.757018 H\n0.819879 0.301433 0.144272 H\n0.319879 0.801433 0.355728 H\n0.180121 0.698567 0.855728 H\n0.680121 0.198567 0.644272 H\n0.094704 0.591013 0.026544 H\n0.594704 0.091013 0.473456 H\n0.905296 0.408987 0.973456 H\n0.405296 0.908987 0.526544 H\n0.282793 0.676027 0.095486 H\n0.782793 0.176027 0.404514 H\n0.717207 0.323973 0.904514 H\n0.217207 0.823973 0.595486 H\n0.059592 0.606323 0.155700 H\n0.559592 0.106323 0.344300 H\n0.940408 0.393677 0.844300 H\n0.440408 0.893677 0.655700 H\n0.312706 0.511709 0.114781 C\n0.812706 0.011709 0.385219 C\n0.687294 0.488291 0.885219 C\n0.187294 0.988291 0.614781 C\n0.555749 0.389256 0.162485 C\n0.055749 0.889256 0.337515 C\n0.444251 0.610744 0.837515 C\n0.944251 0.110744 0.662485 C\n0.181318 0.601982 0.096968 C\n0.681318 0.101982 0.403032 C\n0.818682 0.398018 0.903032 C\n0.318682 0.898018 0.596968 C\n0.532182 0.517753 0.195014 S\n0.032182 0.017753 0.304986 S\n0.467818 0.482247 0.804986 S\n0.967818 0.982247 0.695014 S\n0.518674 0.941400 0.858854 Br\n0.018674 0.441400 0.641146 Br\n0.481326 0.058600 0.141146 Br\n0.981326 0.558600 0.358854 Br\n0.945705 0.125316 0.012152 Br\n0.445705 0.625316 0.487848 Br\n0.054295 0.874684 0.987848 Br\n0.554295 0.374684 0.512152 Br\n0.353108 0.199781 0.845516 Br\n0.853108 0.699781 0.654484 Br\n0.646892 0.800219 0.154484 Br\n0.146892 0.300219 0.345516 Br\n0.274618 0.419424 0.071963 N\n0.774618 0.919424 0.428037 N\n0.725382 0.580576 0.928037 N\n0.225382 0.080576 0.571963 N\n0.415965 0.348823 0.099194 N\n0.915965 0.848823 0.400806 N\n0.584035 0.651177 0.900806 N\n0.084035 0.151177 0.599194 N\n0.718657 0.323035 0.200464 N\n0.218657 0.823035 0.299536 N\n0.281343 0.676965 0.799536 N\n0.781343 0.176965 0.700464 N\n",
"nsites": 68,
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],
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"volume": 1068.7617276772266,
"volume_molar": 9.465049357313305,
"formula_full": "Cu4 H24 C12 S4 Br12 N12",
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"updated_at": "2021-11-28T01:36:33.732000Z",
"spacegroup": 14
},
{
"id": "mp-1233400",
"created_at": "2022-09-04T14:39:36.755887Z",
"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.707731 -0.053465 0.118316\n4.370426 -7.481865 0.038186\n4.240707 -2.545118 -7.111422\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.241310 0.257624 0.247708 Mg\n0.608496 0.127011 0.132556 V\n0.019434 0.999275 0.987373 Cr\n0.486533 0.505111 0.503716 Cr\n0.049064 0.644176 0.655231 Fe\n0.442095 0.854868 0.853454 Fe\n0.886051 0.365159 0.377265 Fe\n0.264845 0.254101 0.539256 P\n0.256021 0.948203 0.249565 P\n0.255789 0.551215 0.943040 P\n0.746443 0.456490 0.044895 P\n0.745068 0.040211 0.754178 P\n0.733508 0.748034 0.469894 P\n0.081505 0.112868 0.308762 O\n0.084767 0.504935 0.102253 O\n0.089426 0.312228 0.490719 O\n0.255128 0.101384 0.732702 O\n0.431040 0.198907 0.370641 O\n0.279922 0.423927 0.545896 O\n0.237948 0.928972 0.090921 O\n0.280698 0.753503 0.412445 O\n0.573572 0.596114 0.981840 O\n0.277390 0.555751 0.749752 O\n0.793352 0.247918 0.062402 O\n0.579484 0.975270 0.849695 O\n0.422727 0.006432 0.192324 O\n0.237573 0.749014 0.918519 O\n0.696319 0.456908 0.245793 O\n0.427725 0.378290 0.002242 O\n0.690505 0.243078 0.604099 O\n0.791111 0.057007 0.899472 O\n0.689671 0.594092 0.467116 O\n0.563131 0.841968 0.605468 O\n0.772197 0.892772 0.266892 O\n0.913263 0.661237 0.521418 O\n0.922080 0.505959 0.905332 O\n0.924806 0.899989 0.665164 O\n",
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"formula_full": "Mg1 V1 Cr2 Fe3 P6 O24",
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},
{
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